Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93707/Gau-92442.inp" -scrdir="/scratch/webmo-1704971/93707/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 92443. 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 22-Jan-2024 ****************************************** ----------------------------------------------------------------- #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; --------------------------------------------------- C15H15O2N E-imine o-vanilin p-toluidine conformer 1 --------------------------------------------------- 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 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 C 7 B10 8 A9 3 D8 0 N 11 B11 7 A10 8 D9 0 C 12 B12 11 A11 7 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 C 16 B20 15 A19 14 D18 0 H 21 B21 16 A20 15 D19 0 H 21 B22 16 A21 15 D20 0 H 21 B23 16 A22 15 D21 0 H 15 B24 14 A23 13 D22 0 H 14 B25 13 A24 18 D23 0 H 11 B26 7 A25 8 D24 0 H 6 B27 7 A26 8 D25 0 H 5 B28 6 A27 7 D26 0 H 4 B29 3 A28 8 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.41625 B2 1.36252 B3 1.39109 B4 1.4073 B5 1.38016 B6 1.41433 B7 1.41982 B8 1.3389 B9 1.00029 B10 1.44995 B11 1.29345 B12 1.40863 B13 1.4082 B14 1.38956 B15 1.4045 B16 1.39888 B17 1.39304 B18 1.0861 B19 1.08748 B20 1.51016 B21 1.09442 B22 1.09736 B23 1.09736 B24 1.08817 B25 1.08573 B26 1.09669 B27 1.08729 B28 1.0857 B29 1.08419 B30 1.09151 B31 1.09877 B32 1.09877 A1 117.88955 A2 125.36875 A3 120.83163 A4 119.96679 A5 120.57643 A6 119.74807 A7 118.04537 A8 106.43966 A9 120.97395 A10 122.46391 A11 123.54022 A12 125.5964 A13 120.44341 A14 121.64797 A15 117.64948 A16 121.16996 A17 120.57481 A18 119.50343 A19 120.78579 A20 111.39479 A21 111.44371 A22 111.44371 A23 119.05707 A24 120.79143 A25 115.42382 A26 118.79129 A27 120.61558 A28 119.97803 A29 105.85511 A30 111.6701 A31 111.6701 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 0. D12 180. D13 0. D14 0. D15 0. D16 180. D17 180. D18 180. D19 180. D20 -59.69221 D21 59.69221 D22 180. D23 180. D24 180. D25 180. D26 180. D27 180. D28 180. D29 -61.19075 D30 61.19075 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 1.416253 3 6 0 1.204262 0.000000 2.053595 4 6 0 2.446564 0.000000 1.427650 5 6 0 3.634431 0.000000 2.182269 6 6 0 3.575195 0.000000 3.561155 7 6 0 2.327766 0.000000 4.227683 8 6 0 1.129796 0.000000 3.471463 9 8 0 -0.083276 0.000000 4.038134 10 1 0 0.066291 0.000000 5.027182 11 6 0 2.295168 0.000000 5.677262 12 7 0 1.188510 0.000000 6.346835 13 6 0 1.130394 0.000000 7.754263 14 6 0 2.240661 0.000000 8.620481 15 6 0 2.058864 0.000000 9.998097 16 6 0 0.777097 0.000000 10.572276 17 6 0 -0.321918 0.000000 9.706811 18 6 0 -0.150939 0.000000 8.324302 19 1 0 -1.011153 0.000000 7.661251 20 1 0 -1.328237 0.000000 10.119050 21 6 0 0.602073 0.000000 12.072263 22 1 0 -0.456332 0.000000 12.350708 23 1 0 1.067546 -0.881797 12.530476 24 1 0 1.067546 0.881797 12.530476 25 1 0 2.932752 0.000000 10.646503 26 1 0 3.252587 0.000000 8.227013 27 1 0 3.274818 0.000000 6.170233 28 1 0 4.486121 0.000000 4.154803 29 1 0 4.591661 0.000000 1.669959 30 1 0 2.507771 0.000000 0.345186 31 1 0 -1.049987 0.000000 -0.298207 32 1 0 0.492070 0.894729 -0.405733 33 1 0 0.492070 -0.894729 -0.405733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416253 0.000000 3 C 2.380651 1.362517 0.000000 4 C 2.832641 2.446590 1.391087 0.000000 5 C 4.239267 3.714279 2.433573 1.407295 0.000000 6 C 5.046171 4.169247 2.809637 2.413639 1.380157 7 C 4.826157 3.650018 2.447227 2.802552 2.427157 8 C 3.650684 2.345278 1.419822 2.431265 2.816952 9 O 4.038992 2.623203 2.365618 3.635205 4.155187 10 H 5.027620 3.611538 3.183897 4.315360 4.563458 11 C 6.123651 4.839834 3.784315 4.252308 3.742806 12 N 6.457157 5.071805 4.293269 5.077508 4.829714 13 C 7.836222 6.438025 5.701146 6.462069 6.108790 14 C 8.906921 7.544632 6.648166 7.195778 6.587349 15 C 10.207883 8.825360 7.990335 8.579212 7.973053 16 C 10.600797 9.188941 8.529384 9.295768 8.863215 17 C 9.712148 8.296806 7.803906 8.729777 8.501261 18 C 8.325670 6.909698 6.415476 7.369588 7.214818 19 H 7.727690 6.326328 6.029416 7.128365 7.183362 20 H 10.205850 8.803573 8.453703 9.475735 9.360585 21 C 12.087267 10.673005 10.036749 10.803237 10.344427 22 H 12.359135 10.943974 10.430154 11.302213 10.960451 23 H 12.606747 11.200142 10.514813 11.222835 10.698218 24 H 12.606747 11.200142 10.514813 11.222835 10.698218 25 H 11.043055 9.684966 8.765030 9.231665 8.493269 26 H 8.846641 7.547568 6.504362 6.846971 6.056792 27 H 6.985428 5.772760 4.608026 4.814364 4.004145 28 H 6.114546 5.255944 3.896880 3.405461 2.148550 29 H 4.885910 4.598665 3.409055 2.158740 1.085703 30 H 2.531417 2.726922 2.148907 1.084193 2.155049 31 H 1.091513 2.010434 3.257700 3.899288 5.300616 32 H 1.098768 2.088613 2.712205 2.825222 4.168061 33 H 1.098768 2.088613 2.712205 2.825222 4.168061 6 7 8 9 10 6 C 0.000000 7 C 1.414333 0.000000 8 C 2.447043 1.416686 0.000000 9 O 3.689434 2.418482 1.338903 0.000000 10 H 3.802847 2.398639 1.884491 1.000294 0.000000 11 C 2.473131 1.449946 2.494722 2.888553 2.321744 12 N 3.668280 2.405974 2.875972 2.635820 1.732299 13 C 4.853783 3.724308 4.282800 3.909298 2.927333 14 C 5.232376 4.393662 5.267485 5.137956 4.199961 15 C 6.613130 5.776677 6.592429 6.333240 5.355403 16 C 7.548852 6.531343 7.109567 6.590543 5.590466 17 C 7.277128 6.086188 6.402112 5.673699 4.695704 18 C 6.047449 4.788138 5.018996 4.286702 3.304268 19 H 6.151859 4.789339 4.705102 3.740044 2.845910 20 H 8.188384 6.933582 7.087477 6.207050 5.279377 21 C 9.015454 8.032151 8.616974 8.063308 7.065424 22 H 9.670029 8.586894 9.019800 8.320941 7.342150 23 H 9.354924 8.444057 9.102042 8.615210 7.620990 24 H 9.354924 8.444057 9.102042 8.615210 7.620990 25 H 7.114415 6.447268 7.398098 7.264088 6.308198 26 H 4.676998 4.104867 5.207830 5.354876 4.515683 27 H 2.626312 2.161113 3.447387 3.977769 3.406054 28 H 1.087293 2.159585 3.425182 4.570887 4.505102 29 H 2.147050 3.415724 3.902554 5.240543 5.634707 30 H 3.388488 3.886668 3.416493 4.511252 5.280333 31 H 6.023868 5.647379 4.354523 4.442790 5.441126 32 H 5.103176 5.063483 4.029874 4.569411 5.522536 33 H 5.103176 5.063483 4.029874 4.569411 5.522536 11 12 13 14 15 11 C 0.000000 12 N 1.293453 0.000000 13 C 2.381309 1.408627 0.000000 14 C 2.943724 2.505291 1.408200 0.000000 15 C 4.327292 3.753562 2.428343 1.389560 0.000000 16 C 5.125008 4.245422 2.840073 2.439574 1.404496 17 C 4.804832 3.683861 2.433445 2.783330 2.398536 18 C 3.604200 2.388409 1.402411 2.409870 2.772151 19 H 3.855901 2.562461 2.143565 3.390341 3.858220 20 H 5.732237 4.534712 3.411316 3.870754 3.389260 21 C 6.615331 5.755382 4.350201 3.820964 2.534640 22 H 7.218423 6.225110 4.862613 4.603082 3.443979 23 H 7.017918 6.247369 4.857338 4.176342 2.858885 24 H 7.017918 6.247369 4.857338 4.176342 2.858885 25 H 5.009977 4.639992 3.407866 2.140971 1.088168 26 H 2.723579 2.792039 2.174212 1.085731 2.135817 27 H 1.096692 2.093769 2.666028 2.659548 4.016352 28 H 2.667988 3.959703 4.921079 4.998437 6.327374 29 H 4.618696 5.783996 6.999937 7.337367 8.704765 30 H 5.336313 6.144937 7.536020 8.279605 9.663344 31 H 6.848087 7.011951 8.342442 9.506385 10.755410 32 H 6.407381 6.847098 8.233683 9.237459 10.559123 33 H 6.407381 6.847098 8.233683 9.237459 10.559123 16 17 18 19 20 16 C 0.000000 17 C 1.398880 0.000000 18 C 2.432003 1.393042 0.000000 19 H 3.416417 2.158556 1.086096 0.000000 20 H 2.153565 1.087482 2.146427 2.478168 0.000000 21 C 1.510163 2.539512 3.822857 4.696757 2.746113 22 H 2.164294 2.647311 4.037971 4.722165 2.395938 23 H 2.167135 3.268220 4.467010 5.367300 3.511740 24 H 2.167135 3.268220 4.467010 5.367300 3.511740 25 H 2.156932 3.387610 3.860281 4.946324 4.293510 26 H 3.410031 3.868707 3.404916 4.301112 4.956183 27 H 5.061284 5.044194 4.046705 4.537916 6.064756 28 H 7.412208 7.344525 6.235948 6.520368 8.329406 29 H 9.685151 9.419886 8.171446 8.202871 10.316604 30 H 10.372493 9.779938 8.410412 8.118352 10.499685 31 H 11.022960 10.031475 8.669253 7.959553 10.420972 32 H 11.018097 10.184629 8.799290 8.254480 10.718447 33 H 11.018097 10.184629 8.799290 8.254480 10.718447 21 22 23 24 25 21 C 0.000000 22 H 1.094419 0.000000 23 H 1.097356 1.769770 0.000000 24 H 1.097356 1.769770 1.763594 0.000000 25 H 2.732188 3.793442 2.793907 2.793907 0.000000 26 H 4.670243 5.546254 4.906299 4.906299 2.440538 27 H 6.479006 7.219401 6.789868 6.789868 4.489321 28 H 8.818843 9.570826 9.089342 9.089342 6.674963 29 H 11.141128 11.813578 11.451977 11.451977 9.128544 30 H 11.880910 12.366021 12.301753 12.301753 10.310080 31 H 12.480297 12.662839 13.032139 13.032139 11.646841 32 H 12.510516 12.822901 13.070300 12.949010 11.353828 33 H 12.510516 12.822901 12.949010 13.070300 11.353828 26 27 28 29 30 26 H 0.000000 27 H 2.056900 0.000000 28 H 4.254938 2.351428 0.000000 29 H 6.692389 4.688981 2.487084 0.000000 30 H 7.916941 5.875333 4.292674 2.469337 0.000000 31 H 9.549425 7.781044 7.104773 5.975104 3.615466 32 H 9.107431 7.196357 6.127926 4.681420 2.329694 33 H 9.107431 7.196357 6.127926 4.681420 2.329694 31 32 33 31 H 0.000000 32 H 1.786068 0.000000 33 H 1.786068 1.789458 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066399 -5.359230 -0.000000 2 8 0 -1.867886 -3.956959 -0.000000 3 6 0 -0.586178 -3.494707 -0.000000 4 6 0 0.556122 -4.288604 0.000000 5 6 0 1.838036 -3.707935 0.000000 6 6 0 1.972660 -2.334359 0.000000 7 6 0 0.830972 -1.499562 0.000000 8 6 0 -0.461169 -2.080399 -0.000000 9 8 0 -1.582837 -1.349289 -0.000000 10 1 0 -1.296113 -0.390969 -0.000000 11 6 0 1.001880 -0.059724 0.000000 12 7 0 0.000000 0.758357 0.000000 13 6 0 0.139733 2.160036 0.000000 14 6 0 1.360455 2.862079 0.000000 15 6 0 1.373551 4.251577 0.000000 16 6 0 0.184919 4.999750 0.000000 17 6 0 -1.024557 4.296876 -0.000000 18 6 0 -1.049049 2.904049 -0.000000 19 1 0 -1.993709 2.368118 -0.000000 20 1 0 -1.963158 4.846098 -0.000000 21 6 0 0.221873 6.509461 0.000000 22 1 0 -0.787054 6.933512 -0.000000 23 1 0 0.746977 6.897907 0.881797 24 1 0 0.746977 6.897907 -0.881797 25 1 0 2.329697 4.771091 0.000000 26 1 0 2.307240 2.330656 0.000000 27 1 0 2.040957 0.291065 0.000000 28 1 0 2.957804 -1.874254 0.000000 29 1 0 2.714007 -4.349360 0.000000 30 1 0 0.464999 -5.368961 0.000000 31 1 0 -3.147819 -5.507319 -0.000000 32 1 0 -1.636058 -5.829930 -0.894729 33 1 0 -1.636058 -5.829930 0.894729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3290199 0.1586529 0.1419867 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 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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.8390390219 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.67D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.817056897 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. 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Alpha virt. eigenvalues -- 0.08992 0.09324 0.10331 0.10983 0.12257 Alpha virt. eigenvalues -- 0.12977 0.15043 0.15104 0.15282 0.15779 Alpha virt. eigenvalues -- 0.16823 0.16844 0.17978 0.18723 0.18935 Alpha virt. eigenvalues -- 0.19784 0.20164 0.22512 0.23126 0.23481 Alpha virt. eigenvalues -- 0.25541 0.27195 0.30652 0.31207 0.32389 Alpha virt. eigenvalues -- 0.33413 0.34285 0.34862 0.36473 0.38688 Alpha virt. eigenvalues -- 0.40706 0.43812 0.47722 0.50254 0.50326 Alpha virt. eigenvalues -- 0.51428 0.51598 0.51712 0.52952 0.53214 Alpha virt. eigenvalues -- 0.53726 0.55064 0.55503 0.55585 0.57436 Alpha virt. eigenvalues -- 0.57449 0.57839 0.58838 0.59641 0.59839 Alpha virt. eigenvalues -- 0.60530 0.60575 0.60835 0.61408 0.62294 Alpha virt. eigenvalues -- 0.62955 0.63044 0.65011 0.66487 0.67011 Alpha virt. eigenvalues -- 0.68176 0.68180 0.69650 0.70690 0.71119 Alpha virt. eigenvalues -- 0.73528 0.74262 0.75016 0.78320 0.78666 Alpha virt. eigenvalues -- 0.80620 0.82264 0.83035 0.83948 0.84473 Alpha virt. eigenvalues -- 0.85250 0.85497 0.86164 0.87272 0.87781 Alpha virt. eigenvalues -- 0.88350 0.88932 0.90154 0.91183 0.91973 Alpha virt. eigenvalues -- 0.92622 0.93819 0.95492 0.97217 0.98423 Alpha virt. eigenvalues -- 0.98588 1.00334 1.01589 1.02985 1.04184 Alpha virt. eigenvalues -- 1.05519 1.06885 1.08463 1.08968 1.11239 Alpha virt. eigenvalues -- 1.12205 1.13955 1.16578 1.18687 1.19937 Alpha virt. eigenvalues -- 1.20722 1.21463 1.23451 1.25036 1.26382 Alpha virt. eigenvalues -- 1.30344 1.31638 1.31842 1.32208 1.34267 Alpha virt. eigenvalues -- 1.36785 1.37323 1.39092 1.41415 1.41717 Alpha virt. eigenvalues -- 1.42893 1.45295 1.46895 1.47223 1.47447 Alpha virt. eigenvalues -- 1.47824 1.50092 1.51378 1.52428 1.53431 Alpha virt. eigenvalues -- 1.55802 1.57239 1.67356 1.68997 1.74858 Alpha virt. eigenvalues -- 1.75743 1.76298 1.77960 1.79333 1.80826 Alpha virt. eigenvalues -- 1.81568 1.82387 1.82500 1.84887 1.85128 Alpha virt. eigenvalues -- 1.87375 1.90143 1.91038 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0.000002 -0.000081 14 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000003 19 H -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 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 -0.000010 27 H -0.000000 0.000000 -0.000265 0.000027 0.000221 -0.005775 28 H -0.000000 0.000002 0.000256 0.005239 -0.041378 0.353424 29 H -0.000009 -0.000045 0.003100 -0.039041 0.358363 -0.036822 30 H 0.006574 -0.007858 -0.046342 0.353663 -0.038286 0.004854 31 H 0.387648 -0.033892 0.003388 0.000077 -0.000002 0.000000 32 H 0.361504 -0.035380 -0.005664 0.006084 -0.000087 -0.000010 33 H 0.361504 -0.035380 -0.005664 0.006084 -0.000087 -0.000010 7 8 9 10 11 12 1 C -0.000117 0.005699 -0.000046 0.000006 0.000002 -0.000000 2 O 0.003101 -0.053479 -0.000409 0.000028 -0.000056 0.000000 3 C -0.058999 0.432196 -0.064178 0.003551 0.006468 -0.000102 4 C -0.028925 -0.077190 0.003724 -0.000198 0.000692 -0.000002 5 C -0.013302 -0.037638 -0.000042 0.000014 0.006117 -0.000146 6 C 0.485442 -0.029574 0.004387 0.000098 -0.051092 0.004610 7 C 4.912099 0.439806 -0.060141 -0.014744 0.382085 -0.039488 8 C 0.439806 4.791643 0.336747 -0.021512 -0.049918 -0.005448 9 O -0.060141 0.336747 8.281332 0.197557 -0.008354 -0.047827 10 H -0.014744 -0.021512 0.197557 0.300809 -0.010363 0.102396 11 C 0.382085 -0.049918 -0.008354 -0.010363 4.935199 0.404161 12 N -0.039488 -0.005448 -0.047827 0.102396 0.404161 7.057360 13 C 0.003657 0.000877 -0.000154 -0.001339 -0.043235 0.314054 14 C 0.000771 -0.000013 -0.000039 0.000687 -0.010077 -0.065566 15 C -0.000001 -0.000000 0.000000 -0.000011 0.000400 0.005737 16 C 0.000000 0.000000 0.000000 0.000001 0.000010 0.000322 17 C 0.000003 -0.000000 -0.000001 0.000046 -0.000224 0.005002 18 C -0.000327 0.000004 0.000189 -0.001659 0.005169 -0.058885 19 H -0.000021 -0.000017 -0.000205 0.002672 -0.000017 -0.002538 20 H -0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000112 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000115 26 H 0.000140 0.000001 -0.000001 -0.000007 0.001637 -0.009895 27 H -0.062572 0.004960 -0.000398 0.001822 0.337398 -0.053887 28 H -0.045644 0.004349 -0.000048 0.000004 -0.008501 0.000172 29 H 0.003437 0.000780 0.000002 0.000000 -0.000176 0.000001 30 H 0.000456 0.004097 -0.000053 0.000004 0.000001 -0.000000 31 H 0.000004 0.000119 -0.000001 -0.000000 -0.000000 0.000000 32 H 0.000000 -0.000513 -0.000006 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000513 -0.000006 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 C 0.000010 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 6 C -0.000081 -0.000012 -0.000000 -0.000000 -0.000000 0.000003 7 C 0.003657 0.000771 -0.000001 0.000000 0.000003 -0.000327 8 C 0.000877 -0.000013 -0.000000 0.000000 -0.000000 0.000004 9 O -0.000154 -0.000039 0.000000 0.000000 -0.000001 0.000189 10 H -0.001339 0.000687 -0.000011 0.000001 0.000046 -0.001659 11 C -0.043235 -0.010077 0.000400 0.000010 -0.000224 0.005169 12 N 0.314054 -0.065566 0.005737 0.000322 0.005002 -0.058885 13 C 4.533182 0.490099 -0.004267 -0.028403 -0.016460 0.533781 14 C 0.490099 5.064656 0.493016 -0.024001 -0.046426 -0.076623 15 C -0.004267 0.493016 4.984962 0.534987 -0.023719 -0.046961 16 C -0.028403 -0.024001 0.534987 4.611856 0.561456 -0.028745 17 C -0.016460 -0.046426 -0.023719 0.561456 4.956756 0.491232 18 C 0.533781 -0.076623 -0.046961 -0.028745 0.491232 5.024571 19 H -0.036439 0.007092 0.000366 0.003885 -0.039922 0.343997 20 H 0.003645 0.000370 0.006557 -0.041220 0.352466 -0.042598 21 C 0.000237 0.006995 -0.069691 0.352455 -0.055624 0.007595 22 H 0.000002 -0.000159 0.003601 -0.029120 -0.002553 0.000157 23 H 0.000032 -0.000044 -0.002690 -0.026784 0.000627 -0.000193 24 H 0.000032 -0.000044 -0.002690 -0.026784 0.000627 -0.000193 25 H 0.003077 -0.040263 0.355114 -0.047802 0.005817 0.000623 26 H -0.041497 0.347273 -0.040929 0.003401 0.000675 0.005035 27 H -0.012265 0.006752 -0.000364 -0.000006 0.000015 0.000062 28 H -0.000007 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 C -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 7 C -0.000021 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 C -0.000017 0.000000 0.000000 -0.000000 0.000000 0.000000 9 O -0.000205 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 H 0.002672 -0.000002 -0.000000 0.000000 0.000000 0.000000 11 C -0.000017 0.000003 -0.000000 0.000000 -0.000000 -0.000000 12 N -0.002538 -0.000112 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.036439 0.003645 0.000237 0.000002 0.000032 0.000032 14 C 0.007092 0.000370 0.006995 -0.000159 -0.000044 -0.000044 15 C 0.000366 0.006557 -0.069691 0.003601 -0.002690 -0.002690 16 C 0.003885 -0.041220 0.352455 -0.029120 -0.026784 -0.026784 17 C -0.039922 0.352466 -0.055624 -0.002553 0.000627 0.000627 18 C 0.343997 -0.042598 0.007595 0.000157 -0.000193 -0.000193 19 H 0.586481 -0.005723 -0.000164 -0.000009 0.000003 0.000003 20 H -0.005723 0.603035 -0.010552 0.006946 0.000110 0.000110 21 C -0.000164 -0.010552 5.217211 0.365164 0.363264 0.363264 22 H -0.000009 0.006946 0.365164 0.553939 -0.027628 -0.027628 23 H 0.000003 0.000110 0.363264 -0.027628 0.560352 -0.033026 24 H 0.000003 0.000110 0.363264 -0.027628 -0.033026 0.560352 25 H 0.000019 -0.000195 -0.008018 0.000010 0.002055 0.002055 26 H -0.000174 0.000018 -0.000178 0.000003 -0.000002 -0.000002 27 H 0.000045 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 33 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 -0.000000 -0.000000 -0.000009 0.006574 2 O -0.000000 0.000000 0.000000 0.000002 -0.000045 -0.007858 3 C -0.000000 -0.000000 -0.000265 0.000256 0.003100 -0.046342 4 C 0.000000 0.000000 0.000027 0.005239 -0.039041 0.353663 5 C 0.000000 -0.000000 0.000221 -0.041378 0.358363 -0.038286 6 C 0.000000 -0.000010 -0.005775 0.353424 -0.036822 0.004854 7 C -0.000000 0.000140 -0.062572 -0.045644 0.003437 0.000456 8 C 0.000000 0.000001 0.004960 0.004349 0.000780 0.004097 9 O -0.000000 -0.000001 -0.000398 -0.000048 0.000002 -0.000053 10 H 0.000000 -0.000007 0.001822 0.000004 0.000000 0.000004 11 C -0.000001 0.001637 0.337398 -0.008501 -0.000176 0.000001 12 N -0.000115 -0.009895 -0.053887 0.000172 0.000001 -0.000000 13 C 0.003077 -0.041497 -0.012265 -0.000007 -0.000000 -0.000000 14 C -0.040263 0.347273 0.006752 0.000000 -0.000000 0.000000 15 C 0.355114 -0.040929 -0.000364 -0.000000 -0.000000 0.000000 16 C -0.047802 0.003401 -0.000006 0.000000 -0.000000 -0.000000 17 C 0.005817 0.000675 0.000015 0.000000 -0.000000 -0.000000 18 C 0.000623 0.005035 0.000062 -0.000000 0.000000 -0.000000 19 H 0.000019 -0.000174 0.000045 0.000000 0.000000 0.000000 20 H -0.000195 0.000018 0.000000 -0.000000 0.000000 -0.000000 21 C -0.008018 -0.000178 0.000000 0.000000 0.000000 -0.000000 22 H 0.000010 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.002055 -0.000002 0.000000 -0.000000 0.000000 -0.000000 24 H 0.002055 -0.000002 0.000000 -0.000000 0.000000 -0.000000 25 H 0.607831 -0.005569 0.000027 0.000000 0.000000 -0.000000 26 H -0.005569 0.598986 0.008311 0.000000 0.000000 -0.000000 27 H 0.000027 0.008311 0.629633 0.008532 -0.000001 -0.000000 28 H 0.000000 0.000000 0.008532 0.604346 -0.005176 -0.000189 29 H 0.000000 0.000000 -0.000001 -0.005176 0.593753 -0.005423 30 H -0.000000 -0.000000 -0.000000 -0.000189 -0.005423 0.590657 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000092 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001558 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001558 31 32 33 1 C 0.387648 0.361504 0.361504 2 O -0.033892 -0.035380 -0.035380 3 C 0.003388 -0.005664 -0.005664 4 C 0.000077 0.006084 0.006084 5 C -0.000002 -0.000087 -0.000087 6 C 0.000000 -0.000010 -0.000010 7 C 0.000004 0.000000 0.000000 8 C 0.000119 -0.000513 -0.000513 9 O -0.000001 -0.000006 -0.000006 10 H -0.000000 0.000000 0.000000 11 C -0.000000 0.000000 0.000000 12 N 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 16 C 0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 -0.000000 20 H 0.000000 0.000000 0.000000 21 C 0.000000 -0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 29 H -0.000000 0.000004 0.000004 30 H -0.000092 0.001558 0.001558 31 H 0.534010 -0.031708 -0.031708 32 H -0.031708 0.605769 -0.050891 33 H -0.031708 -0.050891 0.605769 Mulliken charges: 1 1 C -0.214465 2 O -0.493666 3 C 0.353313 4 C -0.203063 5 C -0.146530 6 C -0.200791 7 C 0.093278 8 C 0.254533 9 O -0.642029 10 H 0.440140 11 C 0.102671 12 N -0.609801 13 C 0.301458 14 C -0.154443 15 C -0.193417 16 C 0.184493 17 C -0.189790 18 C -0.156234 19 H 0.140669 20 H 0.127141 21 C -0.531959 22 H 0.157275 23 H 0.163923 24 H 0.163923 25 H 0.125333 26 H 0.132785 27 H 0.137727 28 H 0.124618 29 H 0.127250 30 H 0.134821 31 H 0.172157 32 H 0.149340 33 H 0.149340 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256371 2 O -0.493666 3 C 0.353313 4 C -0.068242 5 C -0.019280 6 C -0.076173 7 C 0.093278 8 C 0.254533 9 O -0.201889 11 C 0.240398 12 N -0.609801 13 C 0.301458 14 C -0.021658 15 C -0.068084 16 C 0.184493 17 C -0.062649 18 C -0.015565 21 C -0.046837 Electronic spatial extent (au): = 7300.1266 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9406 Y= 0.1141 Z= -0.0000 Tot= 1.9440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5301 YY= -75.0697 ZZ= -108.9851 XY= 1.5425 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3351 YY= 19.1252 ZZ= -14.7901 XY= 1.5425 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6316 YYY= -71.8038 ZZZ= -0.0000 XYY= -28.2549 XXY= -1.8587 XXZ= -0.0000 XZZ= -8.7377 YZZ= -8.9874 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.2187 YYYY= -7338.6058 ZZZZ= -121.1094 XXXY= -255.5555 XXXZ= 0.0000 YYYX= -58.0912 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1471.8975 XXZZ= -225.3834 YYZZ= -1514.7217 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -74.5592 N-N= 1.184839039022D+03 E-N=-4.196161758968D+03 KE= 7.784081227913D+02 Symmetry A' KE= 7.496669854756D+02 Symmetry A" KE= 2.874113731578D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.172995 29.023764 2 O -19.154515 29.023387 3 O -14.342502 21.959244 4 O -10.250029 15.885230 5 O -10.242642 15.884614 6 O -10.241817 15.881124 7 O -10.237679 15.884343 8 O -10.223003 15.882824 9 O -10.199454 15.881349 10 O -10.195083 15.879841 11 O -10.193321 15.878615 12 O -10.191200 15.882230 13 O -10.191108 15.879693 14 O -10.188915 15.879904 15 O -10.188888 15.876900 16 O -10.188011 15.883711 17 O -10.186467 15.881950 18 O -10.184499 15.881660 19 O -1.065506 2.465551 20 O -1.040078 2.569770 21 O -0.936092 1.923472 22 O -0.854363 1.536473 23 O -0.843848 1.568999 24 O -0.779950 1.598081 25 O -0.754466 1.666950 26 O -0.747179 1.595913 27 O -0.743701 1.674046 28 O -0.695433 1.592409 29 O -0.689818 1.637368 30 O -0.644503 1.633897 31 O -0.616942 1.438438 32 O -0.598064 1.611865 33 O -0.589297 1.550855 34 O -0.573877 1.484355 35 O -0.537270 1.420085 36 O -0.523330 1.452130 37 O -0.506717 1.645115 38 O -0.481156 1.428062 39 O -0.472757 1.401147 40 O -0.465964 1.240023 41 O -0.460026 1.423023 42 O -0.455709 1.358853 43 O -0.443843 1.335117 44 O -0.425808 1.452914 45 O -0.422080 0.941382 46 O -0.421517 1.359040 47 O -0.417128 1.489410 48 O -0.413090 1.180165 49 O -0.394352 1.497106 50 O -0.387136 1.306340 51 O -0.385953 1.193253 52 O -0.373313 1.613644 53 O -0.356462 1.559650 54 O -0.352647 1.723890 55 O -0.340820 1.498767 56 O -0.339483 1.241698 57 O -0.333781 1.658995 58 O -0.325275 2.103051 59 O -0.311749 1.427475 60 O -0.265174 1.987325 61 O -0.255946 1.295302 62 O -0.252442 1.120317 63 O -0.214662 1.379467 64 O -0.197902 1.692493 65 V -0.060276 1.519530 66 V -0.002456 1.333336 67 V 0.016472 1.544946 68 V 0.019260 1.573286 69 V 0.062865 1.659069 70 V 0.089917 1.152516 71 V 0.093236 1.091007 72 V 0.103313 1.139592 73 V 0.109832 1.204566 74 V 0.122572 1.088287 75 V 0.129775 1.301572 76 V 0.150431 1.122755 77 V 0.151037 1.398819 78 V 0.152819 1.247479 79 V 0.157794 1.090193 80 V 0.168233 1.156866 81 V 0.168437 1.077805 82 V 0.179781 1.403879 83 V 0.187228 1.872950 84 V 0.189350 1.460328 85 V 0.197842 1.246333 86 V 0.201644 1.436804 87 V 0.225124 1.808595 88 V 0.231262 1.847798 89 V 0.234814 1.878774 90 V 0.255413 2.172272 91 V 0.271950 1.895727 92 V 0.306516 1.877550 93 V 0.312069 2.046454 94 V 0.323885 1.717100 95 V 0.334133 1.839274 96 V 0.342850 1.934894 97 V 0.348624 1.994266 98 V 0.364728 1.994658 99 V 0.386879 2.382351 100 V 0.407057 2.025484 101 V 0.438117 2.049242 102 V 0.477221 1.966838 103 V 0.502544 1.996149 104 V 0.503257 2.411691 105 V 0.514276 2.200042 106 V 0.515982 2.103452 107 V 0.517122 1.932946 108 V 0.529519 1.944255 109 V 0.532143 1.891449 110 V 0.537255 2.149737 111 V 0.550639 1.828292 112 V 0.555028 2.135065 113 V 0.555851 1.814349 114 V 0.574361 1.955923 115 V 0.574490 2.101906 116 V 0.578391 2.305570 117 V 0.588383 2.371424 118 V 0.596406 2.072506 119 V 0.598385 2.172742 120 V 0.605304 2.237194 121 V 0.605753 2.069684 122 V 0.608355 2.299855 123 V 0.614081 2.264862 124 V 0.622938 2.248467 125 V 0.629553 2.344844 126 V 0.630442 2.125446 127 V 0.650108 2.792290 128 V 0.664865 2.221913 129 V 0.670113 2.222126 130 V 0.681761 2.162618 131 V 0.681795 2.521106 132 V 0.696497 2.750171 133 V 0.706903 2.164150 134 V 0.711189 2.142987 135 V 0.735283 2.381076 136 V 0.742618 2.213645 137 V 0.750164 2.406371 138 V 0.783204 2.302688 139 V 0.786664 2.646075 140 V 0.806198 2.392376 141 V 0.822641 2.726919 142 V 0.830350 2.807383 143 V 0.839481 2.650442 144 V 0.844730 2.761712 145 V 0.852501 2.588337 146 V 0.854970 2.635309 147 V 0.861639 2.536959 148 V 0.872717 2.934603 149 V 0.877807 2.511965 150 V 0.883499 2.591841 151 V 0.889317 2.536388 152 V 0.901540 2.489650 153 V 0.911828 2.550682 154 V 0.919733 2.526216 155 V 0.926222 2.540183 156 V 0.938191 2.700294 157 V 0.954920 2.728379 158 V 0.972174 2.651253 159 V 0.984229 2.562400 160 V 0.985875 3.346406 161 V 1.003341 2.480150 162 V 1.015890 2.433200 163 V 1.029851 2.317445 164 V 1.041839 2.518128 165 V 1.055193 2.574615 166 V 1.068848 2.391813 167 V 1.084634 3.396256 168 V 1.089681 2.385576 169 V 1.112389 2.639772 170 V 1.122047 2.479779 171 V 1.139552 2.465804 172 V 1.165780 2.353950 173 V 1.186873 2.382650 174 V 1.199372 2.536570 175 V 1.207223 2.745141 176 V 1.214635 2.665567 177 V 1.234509 2.389430 178 V 1.250364 2.397631 179 V 1.263816 2.478022 180 V 1.303437 2.460756 181 V 1.316379 2.684433 182 V 1.318425 2.595926 183 V 1.322081 2.475881 184 V 1.342668 2.710095 185 V 1.367846 2.523744 186 V 1.373228 2.659227 187 V 1.390919 2.552422 188 V 1.414154 2.578361 189 V 1.417172 2.724143 190 V 1.428935 2.804313 191 V 1.452953 2.626386 192 V 1.468948 2.637730 193 V 1.472233 2.650639 194 V 1.474471 2.930339 195 V 1.478241 2.640256 196 V 1.500924 2.735738 197 V 1.513780 2.693632 198 V 1.524282 2.659170 199 V 1.534308 2.972874 200 V 1.558016 3.012813 201 V 1.572393 2.771750 202 V 1.673564 2.944760 203 V 1.689971 2.991679 204 V 1.748582 2.817657 205 V 1.757428 3.169471 206 V 1.762979 3.083394 207 V 1.779598 3.087535 208 V 1.793331 2.998230 209 V 1.808263 3.185263 210 V 1.815675 3.216973 211 V 1.823867 2.989010 212 V 1.824997 3.299418 213 V 1.848865 3.269016 214 V 1.851275 3.166977 215 V 1.873755 3.037165 216 V 1.901433 3.433599 217 V 1.910379 3.171764 218 V 1.916436 3.097462 219 V 1.924139 3.282119 220 V 1.935989 3.362435 221 V 1.950519 3.545332 222 V 1.978865 3.352152 223 V 1.979980 3.494647 224 V 1.983857 3.166166 225 V 2.001444 3.459429 226 V 2.031242 3.422276 227 V 2.045221 3.658252 228 V 2.056986 3.693868 229 V 2.068264 3.317873 230 V 2.103524 3.777554 231 V 2.115142 3.532540 232 V 2.127253 3.341018 233 V 2.133781 3.405773 234 V 2.143878 3.646811 235 V 2.160280 3.618423 236 V 2.174239 3.442836 237 V 2.211748 3.641242 238 V 2.235902 3.664740 239 V 2.236376 3.465233 240 V 2.248491 3.505239 241 V 2.287223 3.542282 242 V 2.293237 3.564791 243 V 2.298488 3.790544 244 V 2.311445 3.797567 245 V 2.313493 3.570257 246 V 2.326004 3.572583 247 V 2.333214 3.750000 248 V 2.342712 3.851607 249 V 2.366818 3.886202 250 V 2.374351 3.786998 251 V 2.384213 3.641649 252 V 2.422224 3.705080 253 V 2.472942 4.021806 254 V 2.483698 3.761656 255 V 2.519864 4.021222 256 V 2.547547 3.833756 257 V 2.552815 4.306067 258 V 2.573532 4.201806 259 V 2.612147 4.320744 260 V 2.615195 3.885292 261 V 2.618181 4.295233 262 V 2.658031 4.263226 263 V 2.661427 3.950832 264 V 2.682799 4.556702 265 V 2.698455 3.995810 266 V 2.710790 4.461195 267 V 2.745510 4.564146 268 V 2.769785 4.566598 269 V 2.804245 4.539276 270 V 2.831849 4.578947 271 V 2.846730 4.564216 272 V 2.852463 4.604087 273 V 2.901833 4.662017 274 V 2.915105 4.741847 275 V 2.966877 4.793315 276 V 2.971190 4.828342 277 V 3.044155 4.914697 278 V 3.120195 4.937942 279 V 3.242969 5.144851 280 V 3.300805 5.161312 281 V 3.427990 5.308915 282 V 3.459472 5.338179 283 V 3.976587 10.521168 284 V 4.084771 10.206893 285 V 4.091776 10.211060 286 V 4.100310 10.209444 287 V 4.115896 10.194525 288 V 4.148574 10.392599 289 V 4.152169 10.206148 290 V 4.207999 10.274193 291 V 4.230765 10.602004 292 V 4.253944 10.237510 293 V 4.293250 10.599054 294 V 4.332006 10.173606 295 V 4.351730 10.352458 296 V 4.423422 10.224735 297 V 4.468548 10.179597 298 V 4.599091 10.804165 299 V 4.741592 10.452902 300 V 5.011217 11.768372 Total kinetic energy from orbitals= 7.784081227913D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C15H15O2N E-imine o-vanilin p-toluidine conformer 1 Storage needed: 273600 in NPA, 362004 in NBO ( 104851825 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.12808 2 C 1 S Val( 2S) 1.09798 -0.27549 3 C 1 S Ryd( 3S) 0.00144 1.15063 4 C 1 S Ryd( 4S) 0.00003 4.18884 5 C 1 px Val( 2p) 1.22956 -0.10246 6 C 1 px Ryd( 3p) 0.00271 0.76609 7 C 1 py Val( 2p) 0.75207 -0.06204 8 C 1 py Ryd( 3p) 0.00303 0.53296 9 C 1 pz Val( 2p) 1.22231 -0.09698 10 C 1 pz Ryd( 3p) 0.00024 0.59423 11 C 1 dxy Ryd( 3d) 0.00113 1.97776 12 C 1 dxz Ryd( 3d) 0.00057 1.91934 13 C 1 dyz Ryd( 3d) 0.00193 2.02345 14 C 1 dx2y2 Ryd( 3d) 0.00197 2.24229 15 C 1 dz2 Ryd( 3d) 0.00108 2.10555 16 O 2 S Cor( 1S) 1.99974 -18.96463 17 O 2 S Val( 2S) 1.58782 -0.85103 18 O 2 S Ryd( 3S) 0.00081 2.18078 19 O 2 S Ryd( 4S) 0.00006 3.56556 20 O 2 px Val( 2p) 1.57953 -0.30572 21 O 2 px Ryd( 3p) 0.00197 1.21324 22 O 2 py Val( 2p) 1.49077 -0.29373 23 O 2 py Ryd( 3p) 0.00143 1.45286 24 O 2 pz Val( 2p) 1.83739 -0.29624 25 O 2 pz Ryd( 3p) 0.00268 1.06788 26 O 2 dxy Ryd( 3d) 0.00138 2.38986 27 O 2 dxz Ryd( 3d) 0.00142 1.96072 28 O 2 dyz Ryd( 3d) 0.00068 1.95205 29 O 2 dx2y2 Ryd( 3d) 0.00129 2.67612 30 O 2 dz2 Ryd( 3d) 0.00078 2.31629 31 C 3 S Cor( 1S) 1.99877 -10.10726 32 C 3 S Val( 2S) 0.83055 -0.13387 33 C 3 S Ryd( 3S) 0.00151 1.16675 34 C 3 S Ryd( 4S) 0.00014 3.94460 35 C 3 px Val( 2p) 0.81716 -0.01048 36 C 3 px Ryd( 3p) 0.00883 1.00953 37 C 3 py Val( 2p) 1.03316 -0.04692 38 C 3 py Ryd( 3p) 0.00450 1.03139 39 C 3 pz Val( 2p) 1.02628 -0.10960 40 C 3 pz Ryd( 3p) 0.00080 0.66298 41 C 3 dxy Ryd( 3d) 0.00124 2.46635 42 C 3 dxz Ryd( 3d) 0.00212 1.97501 43 C 3 dyz Ryd( 3d) 0.00066 1.91619 44 C 3 dx2y2 Ryd( 3d) 0.00178 2.51697 45 C 3 dz2 Ryd( 3d) 0.00048 2.39709 46 C 4 S Cor( 1S) 1.99905 -10.04433 47 C 4 S Val( 2S) 0.95941 -0.16874 48 C 4 S Ryd( 3S) 0.00060 1.19030 49 C 4 S Ryd( 4S) 0.00006 4.05253 50 C 4 px Val( 2p) 1.07383 -0.04233 51 C 4 px Ryd( 3p) 0.00382 0.82160 52 C 4 py Val( 2p) 1.20019 -0.05762 53 C 4 py Ryd( 3p) 0.00383 1.15650 54 C 4 pz Val( 2p) 1.04931 -0.10658 55 C 4 pz Ryd( 3p) 0.00088 0.63623 56 C 4 dxy Ryd( 3d) 0.00063 2.44221 57 C 4 dxz Ryd( 3d) 0.00062 1.95025 58 C 4 dyz Ryd( 3d) 0.00034 1.80563 59 C 4 dx2y2 Ryd( 3d) 0.00072 2.43196 60 C 4 dz2 Ryd( 3d) 0.00046 2.31727 61 C 5 S Cor( 1S) 1.99910 -10.03708 62 C 5 S Val( 2S) 0.95064 -0.15643 63 C 5 S Ryd( 3S) 0.00065 1.36157 64 C 5 S Ryd( 4S) 0.00003 3.88324 65 C 5 px Val( 2p) 1.13981 -0.04054 66 C 5 px Ryd( 3p) 0.00502 0.99156 67 C 5 py Val( 2p) 1.11211 -0.03498 68 C 5 py Ryd( 3p) 0.00510 0.85483 69 C 5 pz Val( 2p) 1.03934 -0.09664 70 C 5 pz Ryd( 3p) 0.00093 0.62814 71 C 5 dxy Ryd( 3d) 0.00082 2.38842 72 C 5 dxz Ryd( 3d) 0.00039 1.85248 73 C 5 dyz Ryd( 3d) 0.00050 1.91082 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.40486 75 C 5 dz2 Ryd( 3d) 0.00044 2.30933 76 C 6 S Cor( 1S) 1.99907 -10.03939 77 C 6 S Val( 2S) 0.94490 -0.15389 78 C 6 S Ryd( 3S) 0.00054 1.34607 79 C 6 S Ryd( 4S) 0.00004 3.90444 80 C 6 px Val( 2p) 1.15555 -0.04435 81 C 6 px Ryd( 3p) 0.00454 1.06553 82 C 6 py Val( 2p) 1.09099 -0.03585 83 C 6 py Ryd( 3p) 0.00409 0.85038 84 C 6 pz Val( 2p) 1.01289 -0.09961 85 C 6 pz Ryd( 3p) 0.00075 0.62753 86 C 6 dxy Ryd( 3d) 0.00081 2.39412 87 C 6 dxz Ryd( 3d) 0.00031 1.83612 88 C 6 dyz Ryd( 3d) 0.00062 1.93092 89 C 6 dx2y2 Ryd( 3d) 0.00062 2.45832 90 C 6 dz2 Ryd( 3d) 0.00044 2.31989 91 C 7 S Cor( 1S) 1.99897 -10.04501 92 C 7 S Val( 2S) 0.88606 -0.13914 93 C 7 S Ryd( 3S) 0.00056 1.08842 94 C 7 S Ryd( 4S) 0.00007 4.17514 95 C 7 px Val( 2p) 1.10278 -0.05582 96 C 7 px Ryd( 3p) 0.00606 1.21001 97 C 7 py Val( 2p) 1.08551 -0.05599 98 C 7 py Ryd( 3p) 0.00482 1.24805 99 C 7 pz Val( 2p) 1.10238 -0.10388 100 C 7 pz Ryd( 3p) 0.00074 0.70584 101 C 7 dxy Ryd( 3d) 0.00059 2.52475 102 C 7 dxz Ryd( 3d) 0.00058 1.93160 103 C 7 dyz Ryd( 3d) 0.00043 1.90597 104 C 7 dx2y2 Ryd( 3d) 0.00073 2.52652 105 C 7 dz2 Ryd( 3d) 0.00036 2.38358 106 C 8 S Cor( 1S) 1.99879 -10.11363 107 C 8 S Val( 2S) 0.82444 -0.13156 108 C 8 S Ryd( 3S) 0.00159 1.31519 109 C 8 S Ryd( 4S) 0.00014 3.88013 110 C 8 px Val( 2p) 0.86805 -0.01364 111 C 8 px Ryd( 3p) 0.01041 0.99846 112 C 8 py Val( 2p) 0.97714 -0.03973 113 C 8 py Ryd( 3p) 0.00388 1.00913 114 C 8 pz Val( 2p) 0.94969 -0.10684 115 C 8 pz Ryd( 3p) 0.00045 0.66647 116 C 8 dxy Ryd( 3d) 0.00143 2.46201 117 C 8 dxz Ryd( 3d) 0.00185 1.95650 118 C 8 dyz Ryd( 3d) 0.00116 1.91943 119 C 8 dx2y2 Ryd( 3d) 0.00179 2.50603 120 C 8 dz2 Ryd( 3d) 0.00047 2.40971 121 O 9 S Cor( 1S) 1.99978 -18.93855 122 O 9 S Val( 2S) 1.64768 -0.87510 123 O 9 S Ryd( 3S) 0.00029 2.00881 124 O 9 S Ryd( 4S) 0.00007 3.85552 125 O 9 px Val( 2p) 1.66874 -0.30683 126 O 9 px Ryd( 3p) 0.00198 1.17501 127 O 9 py Val( 2p) 1.55247 -0.28937 128 O 9 py Ryd( 3p) 0.00128 1.43832 129 O 9 pz Val( 2p) 1.79880 -0.28571 130 O 9 pz Ryd( 3p) 0.00165 0.99162 131 O 9 dxy Ryd( 3d) 0.00155 2.65215 132 O 9 dxz Ryd( 3d) 0.00226 1.94700 133 O 9 dyz Ryd( 3d) 0.00014 1.82390 134 O 9 dx2y2 Ryd( 3d) 0.00141 2.37776 135 O 9 dz2 Ryd( 3d) 0.00091 2.34043 136 H 10 S Val( 1S) 0.48103 0.15540 137 H 10 S Ryd( 2S) 0.00504 0.76809 138 C 11 S Cor( 1S) 1.99925 -10.10066 139 C 11 S Val( 2S) 0.91461 -0.16773 140 C 11 S Ryd( 3S) 0.00381 1.08294 141 C 11 S Ryd( 4S) 0.00012 3.82779 142 C 11 px Val( 2p) 1.07422 -0.04083 143 C 11 px Ryd( 3p) 0.00603 1.03510 144 C 11 py Val( 2p) 0.99269 -0.02993 145 C 11 py Ryd( 3p) 0.00323 0.87496 146 C 11 pz Val( 2p) 0.86634 -0.12053 147 C 11 pz Ryd( 3p) 0.00067 0.58925 148 C 11 dxy Ryd( 3d) 0.00109 2.41842 149 C 11 dxz Ryd( 3d) 0.00083 1.84049 150 C 11 dyz Ryd( 3d) 0.00105 1.91080 151 C 11 dx2y2 Ryd( 3d) 0.00172 2.47231 152 C 11 dz2 Ryd( 3d) 0.00043 2.27310 153 N 12 S Cor( 1S) 1.99933 -14.15276 154 N 12 S Val( 2S) 1.33705 -0.50896 155 N 12 S Ryd( 3S) 0.00215 1.88810 156 N 12 S Ryd( 4S) 0.00006 3.68831 157 N 12 px Val( 2p) 1.62422 -0.22419 158 N 12 px Ryd( 3p) 0.00612 1.23758 159 N 12 py Val( 2p) 1.28986 -0.18331 160 N 12 py Ryd( 3p) 0.00342 1.34115 161 N 12 pz Val( 2p) 1.25599 -0.19280 162 N 12 pz Ryd( 3p) 0.00175 0.81644 163 N 12 dxy Ryd( 3d) 0.00098 2.55667 164 N 12 dxz Ryd( 3d) 0.00159 1.89341 165 N 12 dyz Ryd( 3d) 0.00051 1.95726 166 N 12 dx2y2 Ryd( 3d) 0.00099 2.50759 167 N 12 dz2 Ryd( 3d) 0.00054 2.32724 168 C 13 S Cor( 1S) 1.99896 -10.07847 169 C 13 S Val( 2S) 0.83999 -0.12137 170 C 13 S Ryd( 3S) 0.00139 1.08655 171 C 13 S Ryd( 4S) 0.00010 4.03801 172 C 13 px Val( 2p) 1.09345 -0.04564 173 C 13 px Ryd( 3p) 0.00656 1.03529 174 C 13 py Val( 2p) 0.90346 -0.01420 175 C 13 py Ryd( 3p) 0.00717 1.08110 176 C 13 pz Val( 2p) 1.01582 -0.10195 177 C 13 pz Ryd( 3p) 0.00087 0.67565 178 C 13 dxy Ryd( 3d) 0.00128 2.53893 179 C 13 dxz Ryd( 3d) 0.00057 1.92213 180 C 13 dyz Ryd( 3d) 0.00105 1.93166 181 C 13 dx2y2 Ryd( 3d) 0.00113 2.43369 182 C 13 dz2 Ryd( 3d) 0.00037 2.36063 183 C 14 S Cor( 1S) 1.99903 -10.04414 184 C 14 S Val( 2S) 0.95200 -0.16257 185 C 14 S Ryd( 3S) 0.00069 1.17091 186 C 14 S Ryd( 4S) 0.00006 4.07381 187 C 14 px Val( 2p) 1.16222 -0.04807 188 C 14 px Ryd( 3p) 0.00436 1.06859 189 C 14 py Val( 2p) 1.10278 -0.04436 190 C 14 py Ryd( 3p) 0.00325 0.89662 191 C 14 pz Val( 2p) 1.01167 -0.10592 192 C 14 pz Ryd( 3p) 0.00044 0.62970 193 C 14 dxy Ryd( 3d) 0.00084 2.40310 194 C 14 dxz Ryd( 3d) 0.00034 1.84345 195 C 14 dyz Ryd( 3d) 0.00050 1.90886 196 C 14 dx2y2 Ryd( 3d) 0.00060 2.46340 197 C 14 dz2 Ryd( 3d) 0.00044 2.32900 198 C 15 S Cor( 1S) 1.99904 -10.04109 199 C 15 S Val( 2S) 0.94955 -0.15845 200 C 15 S Ryd( 3S) 0.00067 1.25535 201 C 15 S Ryd( 4S) 0.00005 3.98480 202 C 15 px Val( 2p) 1.16485 -0.04942 203 C 15 px Ryd( 3p) 0.00505 1.04063 204 C 15 py Val( 2p) 1.09215 -0.03773 205 C 15 py Ryd( 3p) 0.00398 0.84268 206 C 15 pz Val( 2p) 1.00295 -0.10233 207 C 15 pz Ryd( 3p) 0.00041 0.62951 208 C 15 dxy Ryd( 3d) 0.00081 2.38385 209 C 15 dxz Ryd( 3d) 0.00035 1.84339 210 C 15 dyz Ryd( 3d) 0.00052 1.91692 211 C 15 dx2y2 Ryd( 3d) 0.00071 2.42830 212 C 15 dz2 Ryd( 3d) 0.00043 2.30802 213 C 16 S Cor( 1S) 1.99903 -10.04932 214 C 16 S Val( 2S) 0.88624 -0.14224 215 C 16 S Ryd( 3S) 0.00042 1.03314 216 C 16 S Ryd( 4S) 0.00005 4.21393 217 C 16 px Val( 2p) 1.08603 -0.03986 218 C 16 px Ryd( 3p) 0.00409 0.89241 219 C 16 py Val( 2p) 1.06330 -0.04479 220 C 16 py Ryd( 3p) 0.00473 1.19037 221 C 16 pz Val( 2p) 0.98291 -0.09299 222 C 16 pz Ryd( 3p) 0.00163 0.69187 223 C 16 dxy Ryd( 3d) 0.00083 2.47080 224 C 16 dxz Ryd( 3d) 0.00053 1.93272 225 C 16 dyz Ryd( 3d) 0.00059 1.90812 226 C 16 dx2y2 Ryd( 3d) 0.00066 2.42044 227 C 16 dz2 Ryd( 3d) 0.00032 2.32079 228 C 17 S Cor( 1S) 1.99903 -10.03824 229 C 17 S Val( 2S) 0.95141 -0.15672 230 C 17 S Ryd( 3S) 0.00053 1.31663 231 C 17 S Ryd( 4S) 0.00005 3.92733 232 C 17 px Val( 2p) 1.16079 -0.04572 233 C 17 px Ryd( 3p) 0.00488 1.03485 234 C 17 py Val( 2p) 1.09877 -0.03715 235 C 17 py Ryd( 3p) 0.00392 0.85122 236 C 17 pz Val( 2p) 1.00553 -0.10008 237 C 17 pz Ryd( 3p) 0.00047 0.62669 238 C 17 dxy Ryd( 3d) 0.00082 2.38953 239 C 17 dxz Ryd( 3d) 0.00037 1.85063 240 C 17 dyz Ryd( 3d) 0.00049 1.91283 241 C 17 dx2y2 Ryd( 3d) 0.00070 2.41967 242 C 17 dz2 Ryd( 3d) 0.00042 2.31623 243 C 18 S Cor( 1S) 1.99905 -10.03878 244 C 18 S Val( 2S) 0.95764 -0.16068 245 C 18 S Ryd( 3S) 0.00072 1.22569 246 C 18 S Ryd( 4S) 0.00006 4.03624 247 C 18 px Val( 2p) 1.15970 -0.04648 248 C 18 px Ryd( 3p) 0.00492 1.04482 249 C 18 py Val( 2p) 1.09439 -0.03396 250 C 18 py Ryd( 3p) 0.00499 0.86514 251 C 18 pz Val( 2p) 0.98693 -0.09885 252 C 18 pz Ryd( 3p) 0.00060 0.62905 253 C 18 dxy Ryd( 3d) 0.00083 2.40581 254 C 18 dxz Ryd( 3d) 0.00035 1.84399 255 C 18 dyz Ryd( 3d) 0.00050 1.91608 256 C 18 dx2y2 Ryd( 3d) 0.00062 2.41826 257 C 18 dz2 Ryd( 3d) 0.00043 2.32743 258 H 19 S Val( 1S) 0.75485 0.10038 259 H 19 S Ryd( 2S) 0.00137 0.59597 260 H 20 S Val( 1S) 0.76352 0.09327 261 H 20 S Ryd( 2S) 0.00100 0.58042 262 C 21 S Cor( 1S) 1.99939 -10.05413 263 C 21 S Val( 2S) 1.09592 -0.25500 264 C 21 S Ryd( 3S) 0.00020 1.34994 265 C 21 S Ryd( 4S) 0.00001 4.16548 266 C 21 px Val( 2p) 1.25450 -0.08973 267 C 21 px Ryd( 3p) 0.00266 0.67218 268 C 21 py Val( 2p) 1.08617 -0.07190 269 C 21 py Ryd( 3p) 0.00092 0.52305 270 C 21 pz Val( 2p) 1.24569 -0.08896 271 C 21 pz Ryd( 3p) 0.00024 0.62908 272 C 21 dxy Ryd( 3d) 0.00057 2.11755 273 C 21 dxz Ryd( 3d) 0.00072 2.03335 274 C 21 dyz Ryd( 3d) 0.00062 1.92060 275 C 21 dx2y2 Ryd( 3d) 0.00072 2.20316 276 C 21 dz2 Ryd( 3d) 0.00064 2.12032 277 H 22 S Val( 1S) 0.76118 0.08377 278 H 22 S Ryd( 2S) 0.00082 0.65693 279 H 23 S Val( 1S) 0.75561 0.08132 280 H 23 S Ryd( 2S) 0.00095 0.64845 281 H 24 S Val( 1S) 0.75561 0.08132 282 H 24 S Ryd( 2S) 0.00095 0.64845 283 H 25 S Val( 1S) 0.76510 0.08908 284 H 25 S Ryd( 2S) 0.00106 0.57020 285 H 26 S Val( 1S) 0.76888 0.08447 286 H 26 S Ryd( 2S) 0.00102 0.63443 287 H 27 S Val( 1S) 0.80815 0.05054 288 H 27 S Ryd( 2S) 0.00245 0.67394 289 H 28 S Val( 1S) 0.76679 0.08878 290 H 28 S Ryd( 2S) 0.00108 0.58634 291 H 29 S Val( 1S) 0.76113 0.09927 292 H 29 S Ryd( 2S) 0.00079 0.56897 293 H 30 S Val( 1S) 0.75992 0.08890 294 H 30 S Ryd( 2S) 0.00086 0.63437 295 H 31 S Val( 1S) 0.76953 0.08231 296 H 31 S Ryd( 2S) 0.00053 0.60031 297 H 32 S Val( 1S) 0.79783 0.05498 298 H 32 S Ryd( 2S) 0.00192 0.65416 299 H 33 S Val( 1S) 0.79783 0.05498 300 H 33 S Ryd( 2S) 0.00192 0.65416 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31545 1.99943 4.30191 0.01411 6.31545 O 2 -0.50774 1.99974 6.49550 0.01250 8.50774 C 3 0.27202 1.99877 3.70715 0.02206 5.72798 C 4 -0.29377 1.99905 4.28274 0.01198 6.29377 C 5 -0.25549 1.99910 4.24190 0.01450 6.25549 C 6 -0.21615 1.99907 4.20433 0.01275 6.21615 C 7 -0.19065 1.99897 4.17672 0.01495 6.19065 C 8 0.35871 1.99879 3.61932 0.02317 5.64129 O 9 -0.67902 1.99978 6.66769 0.01156 8.67902 H 10 0.51393 0.00000 0.48103 0.00504 0.48607 C 11 0.13391 1.99925 3.84785 0.01899 5.86609 N 12 -0.52454 1.99933 5.50712 0.01810 7.52454 C 13 0.12784 1.99896 3.85272 0.02049 5.87216 C 14 -0.23921 1.99903 4.22866 0.01152 6.23921 C 15 -0.22151 1.99904 4.20950 0.01297 6.22151 C 16 -0.03135 1.99903 4.01848 0.01384 6.03135 C 17 -0.22818 1.99903 4.21650 0.01265 6.22818 C 18 -0.21172 1.99905 4.19866 0.01401 6.21172 H 19 0.24377 0.00000 0.75485 0.00137 0.75623 H 20 0.23548 0.00000 0.76352 0.00100 0.76452 C 21 -0.68898 1.99939 4.68228 0.00731 6.68898 H 22 0.23800 0.00000 0.76118 0.00082 0.76200 H 23 0.24344 0.00000 0.75561 0.00095 0.75656 H 24 0.24344 0.00000 0.75561 0.00095 0.75656 H 25 0.23384 0.00000 0.76510 0.00106 0.76616 H 26 0.23011 0.00000 0.76888 0.00102 0.76989 H 27 0.18940 0.00000 0.80815 0.00245 0.81060 H 28 0.23213 0.00000 0.76679 0.00108 0.76787 H 29 0.23808 0.00000 0.76113 0.00079 0.76192 H 30 0.23922 0.00000 0.75992 0.00086 0.76078 H 31 0.22994 0.00000 0.76953 0.00053 0.77006 H 32 0.20025 0.00000 0.79783 0.00192 0.79975 H 33 0.20025 0.00000 0.79783 0.00192 0.79975 ======================================================================= * Total * 0.00000 35.98479 91.72601 0.28920 128.00000 Natural Population -------------------------------------------------------- Core 35.98479 ( 99.9577% of 36) Valence 91.72601 ( 99.7022% of 92) Natural Minimal Basis 127.71080 ( 99.7741% of 128) Natural Rydberg Basis 0.28920 ( 0.2259% of 128) -------------------------------------------------------- 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( 4.91)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.83)2p( 2.88)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.96)2p( 3.32)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 6 [core]2S( 0.94)2p( 3.26)3p( 0.01) C 7 [core]2S( 0.89)2p( 3.29)3p( 0.01) C 8 [core]2S( 0.82)2p( 2.79)3p( 0.01)3d( 0.01) O 9 [core]2S( 1.65)2p( 5.02)3d( 0.01) H 10 1S( 0.48)2S( 0.01) C 11 [core]2S( 0.91)2p( 2.93)3p( 0.01)3d( 0.01) N 12 [core]2S( 1.34)2p( 4.17)3p( 0.01) C 13 [core]2S( 0.84)2p( 3.01)3p( 0.01) C 14 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 15 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 16 [core]2S( 0.89)2p( 3.13)3p( 0.01) C 17 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 18 [core]2S( 0.96)2p( 3.24)3p( 0.01) H 19 1S( 0.75) H 20 1S( 0.76) C 21 [core]2S( 1.10)2p( 3.59) H 22 1S( 0.76) H 23 1S( 0.76) H 24 1S( 0.76) H 25 1S( 0.77) H 26 1S( 0.77) H 27 1S( 0.81) H 28 1S( 0.77) H 29 1S( 0.76) H 30 1S( 0.76) H 31 1S( 0.77) H 32 1S( 0.80) H 33 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) 1.90 120.43304 7.56696 18 38 0 8 8 8 0.91 2(2) 1.90 121.24660 6.75340 18 37 0 9 7 7 0.51 3(3) 1.90 121.24660 6.75340 18 37 0 9 7 7 0.51 4(1) 1.80 120.96380 7.03620 18 35 0 11 6 7 0.51 5(2) 1.80 120.96380 7.03620 18 35 0 11 6 7 0.51 6(1) 1.70 122.99147 5.00853 18 38 0 8 3 7 0.44 7(2) 1.70 122.99147 5.00853 18 38 0 8 3 7 0.44 8(1) 1.60 123.37463 4.62537 18 40 0 6 1 9 1.26 9(2) 1.60 124.75225 3.24775 18 41 0 5 0 7 0.44 10(3) 1.60 124.68362 3.31638 18 41 0 5 0 7 0.48 11(4) 1.60 124.16012 3.83988 18 40 0 6 1 7 0.41 12(5) 1.60 124.75225 3.24775 18 41 0 5 0 7 0.44 13(6) 1.60 124.16012 3.83988 18 40 0 6 1 7 0.41 14(7) 1.60 124.75225 3.24775 18 41 0 5 0 7 0.44 15(8) 1.60 124.16012 3.83988 18 40 0 6 1 7 0.41 16(9) 1.60 124.75225 3.24775 18 41 0 5 0 7 0.44 17(1) 1.50 124.10471 3.89529 18 40 0 6 0 8 0.61 18(2) 1.50 124.10471 3.89529 18 40 0 6 0 8 0.61 19(1) 1.60 124.75225 3.24775 18 41 0 5 0 7 0.44 ----------------------------------------------------------------------------- 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 7 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 35.98481 ( 99.958% of 36) Valence Lewis 88.76744 ( 96.486% of 92) ================== ============================ Total Lewis 124.75225 ( 97.463% of 128) ----------------------------------------------------- Valence non-Lewis 3.04068 ( 2.376% of 128) Rydberg non-Lewis 0.20707 ( 0.162% of 128) ================== ============================ Total non-Lewis 3.24775 ( 2.537% of 128) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99239) BD ( 1) C 1 - O 2 ( 32.03%) 0.5660* C 1 s( 21.09%)p 3.73( 78.65%)d 0.01( 0.27%) 0.0002 0.4580 -0.0330 -0.0018 0.1674 -0.0224 0.8692 0.0486 -0.0000 -0.0000 0.0152 -0.0000 0.0000 -0.0415 -0.0268 ( 67.97%) 0.8244* O 2 s( 28.26%)p 2.54( 71.67%)d 0.00( 0.07%) -0.0001 0.5316 -0.0051 0.0002 -0.1077 -0.0214 -0.8394 -0.0013 0.0000 0.0000 -0.0090 0.0000 0.0000 -0.0184 -0.0154 2. (1.99073) BD ( 1) C 1 - H 31 ( 61.59%) 0.7848* C 1 s( 26.16%)p 2.82( 73.76%)d 0.00( 0.07%) 0.0001 -0.5115 0.0060 0.0003 0.8523 -0.0147 0.1048 -0.0057 -0.0000 -0.0000 -0.0046 -0.0000 0.0000 -0.0237 0.0115 ( 38.41%) 0.6197* H 31 s(100.00%) -1.0000 -0.0009 3. (1.99561) BD ( 1) C 1 - H 32 ( 60.65%) 0.7788* C 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) 0.0001 0.5138 0.0112 0.0005 0.3491 -0.0169 -0.3367 -0.0099 -0.7068 -0.0003 -0.0085 -0.0149 0.0157 0.0021 0.0139 ( 39.35%) 0.6273* H 32 s(100.00%) 1.0000 0.0049 4. (1.99561) BD ( 1) C 1 - H 33 ( 60.65%) 0.7788* C 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) 0.0001 0.5138 0.0112 0.0005 0.3491 -0.0169 -0.3367 -0.0099 0.7068 0.0003 -0.0085 0.0149 -0.0157 0.0021 0.0139 ( 39.35%) 0.6273* H 33 s(100.00%) 1.0000 0.0049 5. (1.99062) BD ( 1) O 2 - C 3 ( 67.01%) 0.8186* O 2 s( 32.77%)p 2.05( 67.16%)d 0.00( 0.07%) -0.0000 0.5724 -0.0015 -0.0003 0.7763 0.0026 0.2627 0.0056 0.0000 0.0000 0.0019 0.0000 0.0000 0.0216 -0.0151 ( 32.99%) 0.5744* C 3 s( 25.26%)p 2.95( 74.53%)d 0.01( 0.21%) -0.0002 0.5020 -0.0230 -0.0044 -0.7941 -0.0431 -0.3360 0.0065 0.0000 0.0000 0.0260 0.0000 0.0000 0.0300 -0.0219 6. (1.98039) BD ( 1) C 3 - C 4 ( 50.21%) 0.7086* C 3 s( 39.41%)p 1.54( 60.55%)d 0.00( 0.03%) -0.0001 0.6278 0.0072 -0.0002 0.6042 -0.0050 -0.4903 -0.0077 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0043 -0.0081 ( 49.79%) 0.7056* C 4 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.05%) -0.0001 0.5863 -0.0043 0.0032 -0.6759 -0.0215 0.4453 -0.0126 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0059 -0.0126 7. (1.70515) BD ( 2) C 3 - C 4 ( 49.12%) 0.7009* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0093 0.0000 0.0216 -0.0024 0.0000 0.0000 ( 50.88%) 0.7133* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0099 0.0000 -0.0118 0.0180 0.0000 0.0000 8. (1.97211) BD ( 1) C 3 - C 8 ( 50.08%) 0.7077* C 3 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0002 0.5928 0.0038 0.0019 0.0357 -0.0291 0.8036 -0.0132 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0185 -0.0089 ( 49.92%) 0.7065* C 8 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 0.0029 0.0013 -0.1080 -0.0249 -0.7949 0.0200 0.0000 0.0000 0.0056 0.0000 0.0000 -0.0179 -0.0082 9. (1.97543) BD ( 1) C 4 - C 5 ( 50.64%) 0.7116* C 4 s( 35.97%)p 1.78( 63.99%)d 0.00( 0.03%) -0.0002 0.5997 -0.0100 -0.0001 0.7317 0.0253 0.3216 -0.0198 0.0000 0.0000 0.0130 0.0000 0.0000 0.0072 -0.0113 ( 49.36%) 0.7025* C 5 s( 34.28%)p 1.92( 65.68%)d 0.00( 0.04%) 0.0000 0.5854 -0.0082 0.0000 -0.7303 -0.0025 -0.3495 -0.0372 0.0000 0.0000 0.0105 0.0000 0.0000 0.0130 -0.0119 10. (1.97814) BD ( 1) C 4 - H 30 ( 61.97%) 0.7872* C 4 s( 29.60%)p 2.38( 70.35%)d 0.00( 0.05%) 0.0003 -0.5439 -0.0110 0.0027 0.0790 -0.0131 0.8349 -0.0090 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0181 0.0124 ( 38.03%) 0.6167* H 30 s(100.00%) -1.0000 -0.0012 11. (1.98052) BD ( 1) C 5 - C 6 ( 49.73%) 0.7052* C 5 s( 35.79%)p 1.79( 64.17%)d 0.00( 0.04%) 0.0000 -0.5981 0.0091 -0.0005 -0.0986 -0.0343 -0.7941 -0.0149 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0164 0.0116 ( 50.27%) 0.7090* C 6 s( 36.40%)p 1.75( 63.57%)d 0.00( 0.04%) -0.0000 -0.6032 0.0111 0.0008 0.0580 -0.0301 0.7944 0.0192 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0147 0.0107 12. (1.74129) BD ( 2) C 5 - C 6 ( 50.93%) 0.7137* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0142 0.0000 -0.0068 0.0192 0.0000 0.0000 ( 49.07%) 0.7005* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0088 0.0000 -0.0094 -0.0185 0.0000 0.0000 13. (1.98181) BD ( 1) C 5 - H 29 ( 61.97%) 0.7872* C 5 s( 29.90%)p 2.34( 70.05%)d 0.00( 0.05%) -0.0003 0.5467 0.0138 -0.0003 0.6746 -0.0114 -0.4951 0.0094 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0055 -0.0122 ( 38.03%) 0.6167* H 29 s(100.00%) 1.0000 0.0012 14. (1.97228) BD ( 1) C 6 - C 7 ( 48.42%) 0.6958* C 6 s( 34.09%)p 1.93( 65.86%)d 0.00( 0.04%) 0.0000 0.5839 -0.0044 0.0023 -0.6464 0.0040 0.4902 0.0206 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0067 -0.0123 ( 51.58%) 0.7182* C 7 s( 34.78%)p 1.87( 65.19%)d 0.00( 0.03%) -0.0002 0.5897 -0.0033 -0.0003 0.6537 0.0096 -0.4738 0.0085 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0042 -0.0106 15. (1.98092) BD ( 1) C 6 - H 28 ( 61.71%) 0.7855* C 6 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) -0.0004 0.5426 0.0124 -0.0011 0.7599 -0.0068 0.3565 -0.0141 0.0000 0.0000 0.0152 0.0000 0.0000 0.0117 -0.0124 ( 38.29%) 0.6188* H 28 s(100.00%) 1.0000 0.0019 16. (1.97403) BD ( 1) C 7 - C 8 ( 51.04%) 0.7144* C 7 s( 33.14%)p 2.02( 66.82%)d 0.00( 0.04%) -0.0002 0.5756 0.0040 0.0016 -0.7519 -0.0012 -0.3206 0.0118 0.0000 0.0000 0.0115 0.0000 0.0000 0.0120 -0.0117 ( 48.96%) 0.6997* C 8 s( 38.05%)p 1.63( 61.91%)d 0.00( 0.04%) -0.0001 0.6168 0.0110 0.0004 0.6953 -0.0116 0.3681 -0.0020 0.0000 0.0000 0.0133 0.0000 0.0000 0.0104 -0.0084 17. (1.60971) BD ( 2) C 7 - C 8 ( 56.55%) 0.7520* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0023 0.0000 -0.0104 -0.0051 0.0000 0.0000 ( 43.45%) 0.6592* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0022 0.0000 0.0210 0.0001 0.0000 0.0000 18. (1.97435) BD ( 1) C 7 - C 11 ( 51.29%) 0.7162* C 7 s( 32.02%)p 2.12( 67.94%)d 0.00( 0.04%) -0.0000 0.5659 -0.0029 -0.0015 0.0835 0.0119 0.8199 -0.0010 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0161 -0.0109 ( 48.71%) 0.6979* C 11 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0001 0.5990 -0.0019 0.0022 -0.1175 0.0079 -0.7917 0.0079 0.0000 0.0000 0.0079 0.0000 0.0000 -0.0160 -0.0102 19. (1.99416) BD ( 1) C 8 - O 9 ( 34.09%) 0.5838* C 8 s( 26.23%)p 2.81( 73.57%)d 0.01( 0.20%) -0.0002 0.5115 -0.0250 -0.0039 -0.7085 -0.0485 0.4810 0.0125 0.0000 0.0000 -0.0356 0.0000 0.0000 0.0163 -0.0219 ( 65.91%) 0.8119* O 9 s( 33.37%)p 1.99( 66.55%)d 0.00( 0.07%) 0.0000 0.5777 -0.0020 -0.0008 0.6672 0.0048 -0.4693 -0.0088 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0179 -0.0151 20. (1.98444) BD ( 1) O 9 - H 10 ( 78.86%) 0.8880* O 9 s( 26.11%)p 2.83( 73.79%)d 0.00( 0.09%) -0.0002 0.5110 -0.0005 0.0036 0.1526 -0.0262 0.8448 0.0145 0.0000 0.0000 0.0234 0.0000 0.0000 -0.0104 -0.0171 ( 21.14%) 0.4598* H 10 s(100.00%) 0.9995 0.0322 21. (1.98777) BD ( 1) C 11 - N 12 ( 39.87%) 0.6314* C 11 s( 32.79%)p 2.05( 67.11%)d 0.00( 0.10%) 0.0000 0.5713 -0.0388 -0.0014 -0.6272 -0.0368 0.5251 0.0241 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0072 -0.0151 ( 60.13%) 0.7754* N 12 s( 39.90%)p 1.51( 60.05%)d 0.00( 0.05%) 0.0001 0.6313 -0.0200 0.0014 0.5793 0.0124 -0.5141 -0.0213 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0091 -0.0129 22. (1.90178) BD ( 2) C 11 - N 12 ( 38.35%) 0.6193* C 11 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0019 0.0000 -0.0331 0.0234 0.0000 0.0000 ( 61.65%) 0.7852* N 12 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0242 0.0000 0.0362 -0.0039 0.0000 0.0000 23. (1.98593) BD ( 1) C 11 - H 27 ( 60.39%) 0.7771* C 11 s( 31.40%)p 2.18( 68.54%)d 0.00( 0.06%) -0.0002 0.5598 0.0259 -0.0012 0.7677 -0.0184 0.3091 -0.0093 0.0000 0.0000 0.0129 0.0000 0.0000 0.0175 -0.0117 ( 39.61%) 0.6293* H 27 s(100.00%) 1.0000 0.0071 24. (1.98364) BD ( 1) N 12 - C 13 ( 59.94%) 0.7742* N 12 s( 34.39%)p 1.91( 65.55%)d 0.00( 0.06%) -0.0001 0.5863 -0.0114 -0.0019 0.0765 -0.0239 0.8057 0.0011 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0143 -0.0136 ( 40.06%) 0.6329* C 13 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) -0.0000 0.5331 -0.0170 -0.0031 -0.0421 -0.0203 -0.8438 -0.0200 0.0000 0.0000 0.0052 0.0000 0.0000 -0.0267 -0.0161 25. (1.97749) BD ( 1) C 13 - C 14 ( 50.43%) 0.7102* C 13 s( 36.36%)p 1.75( 63.61%)d 0.00( 0.04%) -0.0002 0.6029 0.0081 0.0012 0.7190 0.0046 0.3450 -0.0113 0.0000 0.0000 0.0134 0.0000 0.0000 0.0092 -0.0094 ( 49.57%) 0.7041* C 14 s( 34.46%)p 1.90( 65.50%)d 0.00( 0.04%) -0.0001 0.5870 -0.0027 0.0031 -0.6865 0.0057 -0.4280 -0.0212 0.0000 0.0000 0.0146 0.0000 0.0000 0.0081 -0.0121 26. (1.97547) BD ( 1) C 13 - C 18 ( 50.84%) 0.7130* C 13 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.03%) 0.0002 -0.5922 -0.0029 -0.0009 0.6934 0.0078 -0.4093 0.0245 0.0000 0.0000 0.0139 0.0000 0.0000 -0.0085 0.0092 ( 49.16%) 0.7011* C 18 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) -0.0000 -0.5891 0.0055 -0.0028 -0.6777 0.0032 0.4388 0.0258 0.0000 0.0000 0.0149 0.0000 0.0000 -0.0085 0.0119 27. (1.62642) BD ( 2) C 13 - C 18 ( 51.15%) 0.7152* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0114 0.0000 -0.0111 0.0113 0.0000 0.0000 ( 48.85%) 0.6990* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0055 0.0000 0.0200 -0.0002 0.0000 0.0000 28. (1.97722) BD ( 1) C 14 - C 15 ( 50.21%) 0.7086* C 14 s( 36.15%)p 1.77( 63.81%)d 0.00( 0.04%) 0.0001 -0.6012 0.0119 -0.0001 -0.0163 -0.0299 -0.7979 -0.0152 0.0000 0.0000 0.0024 0.0000 0.0000 0.0154 0.0108 ( 49.79%) 0.7056* C 15 s( 35.58%)p 1.81( 64.38%)d 0.00( 0.04%) 0.0000 -0.5963 0.0120 0.0000 -0.0018 -0.0327 0.8016 0.0162 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0164 0.0112 29. (1.70474) BD ( 2) C 14 - C 15 ( 50.31%) 0.7093* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0058 0.0000 -0.0090 0.0177 0.0000 0.0000 ( 49.69%) 0.7049* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0075 0.0000 -0.0091 -0.0179 0.0000 0.0000 30. (1.97989) BD ( 1) C 14 - H 26 ( 61.60%) 0.7848* C 14 s( 29.34%)p 2.41( 70.61%)d 0.00( 0.05%) -0.0003 0.5415 0.0110 -0.0028 0.7260 -0.0055 -0.4228 0.0145 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0095 -0.0124 ( 38.40%) 0.6197* H 26 s(100.00%) 1.0000 0.0017 31. (1.97590) BD ( 1) C 15 - C 16 ( 49.48%) 0.7034* C 15 s( 35.36%)p 1.83( 64.60%)d 0.00( 0.04%) 0.0000 0.5946 -0.0043 0.0022 -0.6718 0.0051 0.4406 0.0235 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0082 -0.0114 ( 50.52%) 0.7108* C 16 s( 33.86%)p 1.95( 66.10%)d 0.00( 0.04%) -0.0001 0.5819 -0.0020 0.0008 0.7009 0.0156 -0.4115 0.0122 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0063 -0.0109 32. (1.98201) BD ( 1) C 15 - H 25 ( 61.80%) 0.7861* C 15 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) -0.0004 0.5386 0.0129 -0.0018 0.7398 -0.0098 0.4020 -0.0115 0.0000 0.0000 0.0163 0.0000 0.0000 0.0108 -0.0124 ( 38.20%) 0.6181* H 25 s(100.00%) 1.0000 0.0018 33. (1.97641) BD ( 1) C 16 - C 17 ( 50.64%) 0.7116* C 16 s( 34.43%)p 1.90( 65.53%)d 0.00( 0.04%) -0.0001 0.5868 -0.0011 0.0010 -0.7123 -0.0163 -0.3840 0.0134 0.0000 0.0000 0.0147 0.0000 0.0000 0.0070 -0.0105 ( 49.36%) 0.7025* C 17 s( 35.42%)p 1.82( 64.54%)d 0.00( 0.04%) 0.0000 0.5951 -0.0053 0.0019 0.6860 -0.0034 0.4173 0.0260 0.0000 0.0000 0.0133 0.0000 0.0000 0.0095 -0.0112 34. (1.64896) BD ( 2) C 16 - C 17 ( 49.13%) 0.7009* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0086 0.0000 -0.0109 -0.0174 0.0000 0.0000 ( 50.87%) 0.7132* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0073 0.0000 0.0197 -0.0008 0.0000 0.0000 35. (1.98437) BD ( 1) C 16 - C 21 ( 50.81%) 0.7128* C 16 s( 31.67%)p 2.16( 68.30%)d 0.00( 0.03%) -0.0001 0.5628 0.0021 -0.0016 0.0181 -0.0015 0.8262 -0.0085 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0145 -0.0102 ( 49.19%) 0.7014* C 21 s( 28.60%)p 2.49( 71.35%)d 0.00( 0.05%) 0.0003 0.5347 -0.0105 0.0004 -0.0207 -0.0022 -0.8444 -0.0053 -0.0000 -0.0000 0.0010 -0.0000 -0.0000 -0.0189 -0.0103 36. (1.97862) BD ( 1) C 17 - C 18 ( 50.04%) 0.7074* C 17 s( 35.35%)p 1.83( 64.61%)d 0.00( 0.04%) -0.0001 0.5945 -0.0097 0.0001 -0.0272 -0.0333 -0.8025 -0.0145 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0167 -0.0114 ( 49.96%) 0.7068* C 18 s( 35.71%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0001 0.5974 -0.0113 -0.0001 -0.0005 -0.0332 0.8008 0.0156 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0160 -0.0109 37. (1.98193) BD ( 1) C 17 - H 20 ( 61.88%) 0.7866* C 17 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) 0.0004 -0.5401 -0.0121 0.0015 0.7261 -0.0089 -0.4244 0.0120 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0097 0.0122 ( 38.12%) 0.6174* H 20 s(100.00%) -1.0000 -0.0018 38. (1.98063) BD ( 1) C 18 - H 19 ( 62.27%) 0.7891* C 18 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0003 -0.5435 -0.0126 0.0023 0.7344 -0.0096 0.4056 -0.0110 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0095 0.0121 ( 37.73%) 0.6142* H 19 s(100.00%) -1.0000 -0.0022 39. (1.99107) BD ( 1) C 21 - H 22 ( 61.90%) 0.7868* C 21 s( 24.11%)p 3.15( 75.83%)d 0.00( 0.06%) -0.0000 0.4910 0.0019 -0.0003 -0.8056 0.0109 0.3303 0.0125 -0.0000 -0.0000 -0.0143 -0.0000 -0.0000 0.0156 -0.0120 ( 38.10%) 0.6173* H 22 s(100.00%) 1.0000 0.0003 40. (1.98132) BD ( 1) C 21 - H 23 ( 62.12%) 0.7882* C 21 s( 23.64%)p 3.23( 76.30%)d 0.00( 0.06%) -0.0000 0.4862 0.0032 -0.0000 0.4181 -0.0065 0.2973 0.0126 0.7068 -0.0019 0.0068 0.0169 0.0108 0.0032 0.0118 ( 37.88%) 0.6154* H 23 s(100.00%) 1.0000 0.0011 41. (1.98132) BD ( 1) C 21 - H 24 ( 62.12%) 0.7882* C 21 s( 23.64%)p 3.23( 76.30%)d 0.00( 0.06%) -0.0000 0.4862 0.0032 -0.0000 0.4181 -0.0065 0.2973 0.0126 -0.7068 0.0019 0.0068 -0.0169 -0.0108 0.0032 0.0118 ( 37.88%) 0.6154* H 24 s(100.00%) 1.0000 0.0011 42. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 43. (1.99974) 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 44. (1.99877) CR ( 1) C 3 s(100.00%) 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 45. (1.99905) CR ( 1) C 4 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. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 47. (1.99907) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 48. (1.99897) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 49. (1.99880) 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 50. (1.99978) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 51. (1.99925) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 52. (1.99933) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 53. (1.99895) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 54. (1.99903) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 55. (1.99904) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 56. (1.99903) CR ( 1) C 16 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 57. (1.99903) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 58. (1.99905) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 59. (1.99939) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.96293) LP ( 1) O 2 s( 38.94%)p 1.57( 60.99%)d 0.00( 0.06%) -0.0001 0.6240 0.0030 -0.0002 -0.6204 0.0039 0.4744 -0.0000 0.0000 0.0000 0.0227 0.0000 0.0000 -0.0064 0.0082 61. (1.83919) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0031 0.0000 0.0263 -0.0165 0.0000 0.0000 62. (1.97337) LP ( 1) O 9 s( 40.49%)p 1.47( 59.45%)d 0.00( 0.06%) -0.0002 0.6363 0.0006 -0.0019 -0.7284 0.0053 -0.2528 0.0028 -0.0000 -0.0000 -0.0143 -0.0000 -0.0000 -0.0185 0.0083 63. (1.80116) LP ( 2) O 9 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0076 0.0000 0.0348 0.0059 0.0000 0.0000 64. (1.85821) LP ( 1) N 12 s( 25.77%)p 2.88( 74.19%)d 0.00( 0.04%) 0.0002 0.5072 0.0224 0.0006 -0.8099 0.0245 -0.2912 0.0221 -0.0000 -0.0000 -0.0093 -0.0000 -0.0000 -0.0154 0.0071 65. (0.00233) RY*( 1) C 1 s( 19.94%)p 2.48( 49.38%)d 1.54( 30.68%) -0.0000 0.0055 0.4428 -0.0568 -0.0243 -0.3204 0.0466 -0.6232 -0.0000 -0.0000 -0.5131 -0.0000 -0.0000 -0.1983 0.0653 66. (0.00164) RY*( 2) C 1 s( 0.78%)p99.99( 95.52%)d 4.77( 3.70%) -0.0000 -0.0253 -0.0291 0.0792 -0.0258 -0.8170 -0.0387 0.5345 -0.0000 -0.0000 -0.1147 -0.0000 0.0000 -0.1542 0.0096 67. (0.00153) RY*( 3) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0206 0.0346 -0.0000 0.0707 0.9967 -0.0000 0.0000 68. (0.00040) RY*( 4) C 1 s( 9.18%)p 2.65( 24.36%)d 7.24( 66.46%) -0.0000 0.0004 0.2946 0.0707 0.0008 -0.3818 0.0246 -0.3118 -0.0000 -0.0000 0.7204 -0.0000 0.0000 0.3814 0.0155 69. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 94.51%)d 0.06( 5.49%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0063 0.9721 0.0000 0.2289 -0.0499 -0.0000 -0.0000 70. (0.00003) RY*( 6) C 1 s( 13.73%)p 0.23( 3.19%)d 6.05( 83.08%) 71. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 5.42%)d17.45( 94.58%) 72. (0.00000) RY*( 8) C 1 s( 59.00%)p 0.45( 26.71%)d 0.24( 14.28%) 73. (0.00000) RY*( 9) C 1 s( 96.44%)p 0.01( 1.09%)d 0.03( 2.47%) 74. (0.00000) RY*(10) C 1 s( 0.87%)p 0.23( 0.20%)d99.99( 98.93%) 75. (0.00296) RY*( 1) O 2 s( 19.67%)p 3.68( 72.47%)d 0.40( 7.86%) 0.0000 0.0103 0.4433 -0.0103 -0.0012 0.6230 -0.0102 -0.5801 0.0000 0.0000 -0.2707 0.0000 0.0000 0.0556 0.0470 76. (0.00273) RY*( 2) O 2 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.9870 0.0000 0.1246 -0.1014 0.0000 0.0000 77. (0.00067) RY*( 3) O 2 s( 8.71%)p 8.94( 77.81%)d 1.55( 13.48%) 0.0000 0.0042 0.2949 0.0100 0.0029 0.4470 -0.0048 0.7604 0.0000 0.0000 -0.1698 0.0000 0.0000 -0.3164 0.0767 78. (0.00023) RY*( 4) O 2 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 -0.0034 0.0019 0.0000 0.6220 0.7830 0.0000 0.0000 79. (0.00019) RY*( 5) O 2 s( 69.15%)p 0.37( 25.32%)d 0.08( 5.52%) -0.0000 -0.0035 0.8212 0.1307 -0.0026 -0.4965 0.0013 0.0820 0.0000 0.0000 0.0566 0.0000 0.0000 0.2207 -0.0578 80. (0.00006) RY*( 6) O 2 s( 89.66%)p 0.03( 2.44%)d 0.09( 7.90%) 81. (0.00007) RY*( 7) O 2 s( 1.52%)p 9.94( 15.09%)d54.96( 83.39%) 82. (0.00001) RY*( 8) O 2 s( 10.82%)p 0.53( 5.77%)d 7.71( 83.41%) 83. (0.00001) RY*( 9) O 2 s( 0.00%)p 1.00( 2.67%)d36.39( 97.33%) 84. (0.00001) RY*(10) O 2 s( 0.50%)p 2.52( 1.27%)d99.99( 98.23%) 85. (0.00761) RY*( 1) C 3 s( 1.60%)p60.62( 97.27%)d 0.70( 1.13%) 0.0000 0.0336 0.1050 -0.0625 -0.0305 0.9009 0.0045 -0.4002 0.0000 0.0000 0.0218 0.0000 0.0000 0.1028 -0.0155 86. (0.00422) RY*( 2) C 3 s( 0.13%)p99.99( 82.88%)d99.99( 16.99%) 0.0000 0.0187 0.0257 -0.0171 0.0048 0.3282 0.0206 0.8489 0.0000 0.0000 -0.0923 0.0000 0.0000 0.4000 -0.0374 87. (0.00237) RY*( 3) C 3 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.0923 0.0000 0.9636 0.2500 0.0000 0.0000 88. (0.00152) RY*( 4) C 3 s( 63.72%)p 0.05( 2.87%)d 0.52( 33.41%) -0.0000 -0.0013 0.7974 -0.0372 -0.0291 -0.1387 -0.0047 -0.0930 0.0000 0.0000 -0.5625 0.0000 0.0000 0.1312 0.0221 89. (0.00069) RY*( 5) C 3 s( 0.00%)p 1.00( 76.73%)d 0.30( 23.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.8760 0.0000 0.1980 -0.4398 0.0000 0.0000 90. (0.00053) RY*( 6) C 3 s( 0.00%)p 1.00( 22.42%)d 3.46( 77.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.4734 0.0000 -0.1782 0.8626 0.0000 0.0000 91. (0.00029) RY*( 7) C 3 s( 33.14%)p 0.22( 7.33%)d 1.80( 59.53%) -0.0000 0.0103 0.5465 0.1805 -0.0073 0.1031 -0.0145 0.2497 0.0000 0.0000 0.5756 0.0000 0.0000 -0.5125 -0.0380 92. (0.00019) RY*( 8) C 3 s( 4.98%)p 1.83( 9.13%)d17.23( 85.88%) 0.0000 -0.0223 0.2057 0.0839 0.0339 -0.2101 0.0161 -0.2139 0.0000 0.0000 0.5271 0.0000 0.0000 0.7130 -0.2696 93. (0.00009) RY*( 9) C 3 s( 89.85%)p 0.00( 0.45%)d 0.11( 9.70%) 94. (0.00003) RY*(10) C 3 s( 6.75%)p 0.03( 0.17%)d13.80( 93.08%) 95. (0.00361) RY*( 1) C 4 s( 0.17%)p99.99( 92.74%)d42.24( 7.09%) -0.0000 -0.0116 0.0320 0.0228 -0.0024 -0.0738 -0.0249 -0.9599 -0.0000 -0.0000 -0.1053 -0.0000 -0.0000 0.2409 0.0421 96. (0.00266) RY*( 2) C 4 s( 0.59%)p99.99( 98.02%)d 2.37( 1.39%) -0.0000 -0.0101 0.0760 0.0024 -0.0293 0.9875 0.0116 -0.0637 0.0000 0.0000 -0.1171 0.0000 0.0000 -0.0136 0.0073 97. (0.00091) RY*( 3) C 4 s( 0.00%)p 1.00( 53.01%)d 0.89( 46.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 0.7279 0.0000 0.6839 0.0462 0.0000 0.0000 98. (0.00053) RY*( 4) C 4 s( 0.00%)p 1.00( 44.04%)d 1.27( 55.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 -0.6636 0.0000 0.7199 -0.2034 0.0000 0.0000 99. (0.00037) RY*( 5) C 4 s( 92.64%)p 0.01( 0.88%)d 0.07( 6.48%) 0.0000 0.0022 0.9529 0.1353 0.0115 -0.0917 0.0155 0.0003 0.0000 0.0000 -0.1309 0.0000 0.0000 -0.2152 -0.0377 100. (0.00007) RY*( 6) C 4 s( 3.47%)p 0.48( 1.65%)d27.36( 94.88%) 101. (0.00004) RY*( 7) C 4 s( 71.25%)p 0.01( 0.36%)d 0.40( 28.39%) 102. (0.00003) RY*( 8) C 4 s( 0.00%)p 1.00( 3.00%)d32.36( 97.00%) 103. (0.00004) RY*( 9) C 4 s( 4.73%)p 1.35( 6.37%)d18.80( 88.91%) 104. (0.00001) RY*(10) C 4 s( 27.20%)p 0.00( 0.08%)d 2.67( 72.72%) 105. (0.00480) RY*( 1) C 5 s( 0.24%)p99.99( 92.83%)d29.52( 6.94%) 0.0000 -0.0128 0.0425 0.0195 0.0267 0.7530 -0.0159 -0.6003 0.0000 0.0000 0.2497 0.0000 0.0000 -0.0812 0.0206 106. (0.00312) RY*( 2) C 5 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.09%) 0.0000 0.0017 0.0053 0.0039 0.0241 -0.6148 0.0351 -0.7805 -0.0000 -0.0000 -0.0527 -0.0000 -0.0000 -0.0903 -0.0042 107. (0.00074) RY*( 3) C 5 s( 0.00%)p 1.00( 62.66%)d 0.60( 37.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 0.7914 0.0000 -0.5218 -0.3181 0.0000 0.0000 108. (0.00060) RY*( 4) C 5 s( 0.00%)p 1.00( 29.48%)d 2.39( 70.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.5429 0.0000 0.3613 0.7581 0.0000 0.0000 109. (0.00027) RY*( 5) C 5 s( 98.83%)p 0.00( 0.08%)d 0.01( 1.09%) -0.0000 0.0019 0.9940 0.0144 -0.0167 -0.0071 0.0120 0.0170 0.0000 0.0000 -0.0963 0.0000 0.0000 0.0182 -0.0357 110. (0.00009) RY*( 6) C 5 s( 0.28%)p 3.93( 1.12%)d99.99( 98.60%) 111. (0.00004) RY*( 7) C 5 s( 43.14%)p 0.02( 1.02%)d 1.29( 55.84%) 112. (0.00001) RY*( 8) C 5 s( 12.73%)p 0.48( 6.16%)d 6.37( 81.11%) 113. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 7.91%)d11.65( 92.09%) 114. (0.00001) RY*(10) C 5 s( 44.80%)p 0.00( 0.00%)d 1.23( 55.19%) 115. (0.00469) RY*( 1) C 6 s( 0.08%)p99.99( 93.49%)d81.68( 6.43%) 0.0000 -0.0079 0.0246 0.0110 0.0252 0.7837 0.0091 0.5656 0.0000 0.0000 -0.1958 0.0000 0.0000 -0.1605 0.0152 116. (0.00257) RY*( 2) C 6 s( 0.12%)p99.99( 97.49%)d20.72( 2.39%) -0.0000 -0.0144 0.0291 0.0101 -0.0111 0.5649 0.0276 -0.8093 -0.0000 -0.0000 -0.1313 -0.0000 -0.0000 0.0755 0.0312 117. (0.00077) RY*( 3) C 6 s( 0.00%)p 1.00( 26.09%)d 2.83( 73.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.5106 0.0000 -0.4410 0.7380 0.0000 0.0000 118. (0.00063) RY*( 4) C 6 s( 0.00%)p 1.00( 67.63%)d 0.48( 32.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.8223 0.0000 -0.0001 -0.5690 0.0000 0.0000 119. (0.00023) RY*( 5) C 6 s( 94.09%)p 0.00( 0.29%)d 0.06( 5.62%) -0.0000 0.0025 0.9684 0.0562 -0.0124 -0.0208 -0.0169 0.0455 0.0000 0.0000 -0.0236 0.0000 0.0000 0.2351 -0.0183 120. (0.00007) RY*( 6) C 6 s( 2.24%)p 1.27( 2.83%)d42.39( 94.93%) 121. (0.00004) RY*( 7) C 6 s( 59.10%)p 0.00( 0.13%)d 0.69( 40.77%) 122. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 6.33%)d14.80( 93.67%) 123. (0.00002) RY*( 9) C 6 s( 3.54%)p 1.64( 5.80%)d25.62( 90.66%) 124. (0.00001) RY*(10) C 6 s( 40.88%)p 0.00( 0.04%)d 1.44( 59.07%) 125. (0.00646) RY*( 1) C 7 s( 0.01%)p99.99( 98.06%)d99.99( 1.93%) -0.0000 0.0052 0.0077 0.0052 0.0066 -0.8772 0.0098 0.4594 -0.0000 -0.0000 -0.1379 -0.0000 -0.0000 0.0157 0.0014 126. (0.00445) RY*( 2) C 7 s( 0.66%)p99.99( 94.21%)d 7.72( 5.13%) -0.0000 -0.0143 0.0780 0.0190 0.0021 0.4483 0.0091 0.8608 0.0000 0.0000 0.0465 0.0000 0.0000 0.2191 0.0330 127. (0.00090) RY*( 3) C 7 s( 0.00%)p 1.00( 65.64%)d 0.52( 34.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.8102 0.0000 0.5413 0.2248 0.0000 0.0000 128. (0.00063) RY*( 4) C 7 s( 0.00%)p 1.00( 12.71%)d 6.87( 87.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 -0.3565 0.0000 0.7595 -0.5441 0.0000 0.0000 129. (0.00054) RY*( 5) C 7 s( 92.51%)p 0.01( 0.61%)d 0.07( 6.88%) -0.0000 0.0017 0.9609 -0.0410 0.0092 -0.0587 -0.0005 -0.0504 0.0000 0.0000 0.2505 0.0000 0.0000 -0.0674 -0.0392 130. (0.00028) RY*( 6) C 7 s( 0.00%)p 1.00( 21.66%)d 3.62( 78.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.4653 0.0000 0.3606 0.8083 0.0000 0.0000 131. (0.00014) RY*( 7) C 7 s( 22.17%)p 0.13( 2.94%)d 3.38( 74.90%) 0.0000 0.0005 0.1114 0.4574 -0.0128 0.1252 -0.0103 0.1158 -0.0000 -0.0000 -0.4680 -0.0000 -0.0000 -0.7128 0.1477 132. (0.00010) RY*( 8) C 7 s( 15.46%)p 0.12( 1.87%)d 5.35( 82.67%) 133. (0.00004) RY*( 9) C 7 s( 53.81%)p 0.04( 2.20%)d 0.82( 43.98%) 134. (0.00001) RY*(10) C 7 s( 15.43%)p 0.01( 0.16%)d 5.47( 84.41%) 135. (0.00829) RY*( 1) C 8 s( 2.51%)p38.37( 96.23%)d 0.50( 1.26%) 0.0000 0.0456 0.1397 -0.0591 -0.0300 0.9805 0.0055 0.0019 0.0000 0.0000 -0.0466 0.0000 0.0000 0.1019 -0.0091 136. (0.00359) RY*( 2) C 8 s( 0.05%)p99.99( 89.69%)d99.99( 10.26%) -0.0000 -0.0128 0.0163 0.0050 0.0071 0.0328 0.0199 0.9463 0.0000 0.0000 0.0759 0.0000 0.0000 -0.3112 0.0046 137. (0.00283) RY*( 3) C 8 s( 0.00%)p 1.00( 6.28%)d14.92( 93.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0180 0.2500 0.0000 0.8365 -0.4873 0.0000 0.0000 138. (0.00160) RY*( 4) C 8 s( 42.06%)p 0.11( 4.59%)d 1.27( 53.36%) -0.0000 -0.0057 0.6477 -0.0310 -0.0227 -0.1387 -0.0016 0.1616 0.0000 0.0000 0.4030 0.0000 0.0000 0.6086 0.0273 139. (0.00064) RY*( 5) C 8 s( 0.00%)p 1.00( 2.03%)d48.23( 97.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.1422 0.0000 0.4660 0.8733 0.0000 0.0000 140. (0.00055) RY*( 6) C 8 s( 36.18%)p 0.20( 7.08%)d 1.57( 56.74%) -0.0000 0.0140 0.5996 0.0461 -0.0288 0.0015 0.0265 -0.2631 0.0000 0.0000 0.2142 0.0000 0.0000 -0.7133 0.1128 141. (0.00031) RY*( 7) C 8 s( 0.00%)p 1.00( 91.73%)d 0.09( 8.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.9578 0.0000 -0.2875 -0.0024 0.0000 0.0000 142. (0.00021) RY*( 8) C 8 s( 23.21%)p 0.07( 1.69%)d 3.24( 75.10%) 0.0000 -0.0149 0.4379 0.2004 0.0232 -0.0971 -0.0121 0.0826 -0.0000 -0.0000 -0.8302 -0.0000 -0.0000 0.0613 -0.2407 143. (0.00010) RY*( 9) C 8 s( 92.27%)p 0.01( 0.50%)d 0.08( 7.23%) 0.0000 0.0093 -0.0825 0.9570 -0.0090 0.0698 0.0043 0.0045 0.0000 0.0000 0.1161 0.0000 0.0000 0.0636 0.2341 144. (0.00002) RY*(10) C 8 s( 3.95%)p 0.07( 0.28%)d24.24( 95.77%) 145. (0.00169) RY*( 1) O 9 s( 3.29%)p27.30( 89.89%)d 2.07( 6.82%) 0.0000 0.0048 0.1679 -0.0688 0.0015 0.6802 0.0083 0.6604 0.0000 0.0000 0.0793 0.0000 0.0000 0.2472 0.0271 146. (0.00167) RY*( 2) O 9 s( 0.00%)p 1.00( 92.86%)d 0.08( 7.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.9637 0.0000 0.2030 -0.1737 0.0000 0.0000 147. (0.00027) RY*( 3) O 9 s( 80.50%)p 0.22( 18.08%)d 0.02( 1.42%) 0.0000 0.0038 0.8959 0.0493 -0.0037 0.1370 0.0087 -0.4025 0.0000 0.0000 0.0448 0.0000 0.0000 0.0950 -0.0559 148. (0.00016) RY*( 4) O 9 s( 16.10%)p 5.10( 82.17%)d 0.11( 1.74%) -0.0000 -0.0085 0.3846 0.1141 0.0022 -0.6540 -0.0256 0.6271 0.0000 0.0000 -0.1013 0.0000 0.0000 -0.0659 -0.0523 149. (0.00004) RY*( 5) O 9 s( 78.26%)p 0.03( 2.15%)d 0.25( 19.59%) 150. (0.00003) RY*( 6) O 9 s( 0.00%)p 1.00( 1.02%)d97.26( 98.98%) 151. (0.00003) RY*( 7) O 9 s( 1.21%)p 5.43( 6.57%)d76.25( 92.23%) 152. (0.00001) RY*( 8) O 9 s( 14.21%)p 0.08( 1.18%)d 5.95( 84.60%) 153. (0.00001) RY*( 9) O 9 s( 0.00%)p 1.00( 6.24%)d15.01( 93.76%) 154. (0.00001) RY*(10) O 9 s( 6.45%)p 0.03( 0.16%)d14.47( 93.38%) 155. (0.00554) RY*( 1) H 10 s(100.00%) -0.0322 0.9995 156. (0.00480) RY*( 1) C 11 s( 12.71%)p 6.40( 81.32%)d 0.47( 5.97%) -0.0000 0.0287 0.3522 -0.0478 -0.0316 0.8140 0.0242 -0.3860 0.0000 0.0000 -0.0843 0.0000 0.0000 0.2293 0.0003 157. (0.00432) RY*( 2) C 11 s( 21.53%)p 2.71( 58.32%)d 0.94( 20.15%) -0.0000 -0.0051 0.4600 0.0605 -0.0370 -0.5489 -0.0168 -0.5294 -0.0000 -0.0000 0.1596 -0.0000 -0.0000 0.4194 -0.0111 158. (0.00134) RY*( 3) C 11 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0348 -0.0892 0.0000 -0.3995 0.9117 0.0000 0.0000 159. (0.00133) RY*( 4) C 11 s( 34.33%)p 1.56( 53.63%)d 0.35( 12.04%) -0.0000 -0.0048 0.5737 -0.1191 -0.0173 0.0353 0.0017 0.7313 0.0000 0.0000 0.2099 0.0000 0.0000 0.2752 -0.0232 160. (0.00065) RY*( 5) C 11 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.9949 0.0000 -0.0793 0.0626 0.0000 0.0000 161. (0.00021) RY*( 6) C 11 s( 31.37%)p 0.04( 1.21%)d 2.15( 67.42%) -0.0000 0.0111 0.5139 0.2226 -0.0203 -0.0185 0.0264 -0.1032 0.0000 0.0000 0.1459 0.0000 0.0000 -0.8043 0.0778 162. (0.00010) RY*( 7) C 11 s( 30.16%)p 0.10( 2.91%)d 2.22( 66.93%) 163. (0.00004) RY*( 8) C 11 s( 60.80%)p 0.04( 2.54%)d 0.60( 36.66%) 164. (0.00001) RY*( 9) C 11 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 165. (0.00001) RY*(10) C 11 s( 9.02%)p 0.04( 0.35%)d10.04( 90.63%) 166. (0.00492) RY*( 1) N 12 s( 8.76%)p 9.96( 87.20%)d 0.46( 4.05%) 0.0000 -0.0001 0.2959 -0.0035 0.0269 0.9094 0.0291 0.2082 0.0000 0.0000 0.1423 0.0000 0.0000 0.1385 0.0320 167. (0.00203) RY*( 2) N 12 s( 1.67%)p57.33( 95.69%)d 1.59( 2.65%) -0.0000 0.0056 0.1248 -0.0330 0.0255 -0.2747 -0.0108 0.9384 0.0000 0.0000 -0.0349 0.0000 0.0000 0.1589 -0.0002 168. (0.00126) RY*( 3) N 12 s( 0.00%)p 1.00( 90.50%)d 0.10( 9.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 0.9511 0.0000 -0.0357 0.3061 0.0000 0.0000 169. (0.00052) RY*( 4) N 12 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.2988 0.0000 -0.3442 0.8898 0.0000 0.0000 170. (0.00027) RY*( 5) N 12 s( 54.41%)p 0.06( 3.23%)d 0.78( 42.36%) 0.0000 0.0042 0.7341 0.0717 0.0209 -0.1124 0.0149 -0.1378 0.0000 0.0000 -0.5955 0.0000 0.0000 -0.0748 0.2518 171. (0.00017) RY*( 6) N 12 s( 36.64%)p 0.12( 4.29%)d 1.61( 59.08%) -0.0000 0.0040 0.5331 -0.2866 0.0164 -0.1984 -0.0237 -0.0516 0.0000 0.0000 0.6416 0.0000 0.0000 -0.3806 -0.1853 172. (0.00004) RY*( 7) N 12 s( 80.72%)p 0.01( 0.99%)d 0.23( 18.30%) 173. (0.00004) RY*( 8) N 12 s( 6.32%)p 1.37( 8.66%)d13.46( 85.03%) 174. (0.00002) RY*( 9) N 12 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 175. (0.00002) RY*(10) N 12 s( 11.43%)p 0.01( 0.17%)d 7.73( 88.40%) 176. (0.00713) RY*( 1) C 13 s( 1.18%)p76.51( 90.25%)d 7.27( 8.57%) 0.0000 0.0172 0.1070 -0.0065 -0.0078 -0.5356 0.0093 0.7845 -0.0000 -0.0000 0.2636 -0.0000 -0.0000 -0.1267 -0.0131 177. (0.00605) RY*( 2) C 13 s( 0.43%)p99.99( 97.98%)d 3.68( 1.59%) -0.0000 -0.0268 0.0131 0.0586 0.0134 -0.8300 0.0102 -0.5391 -0.0000 -0.0000 -0.0246 -0.0000 -0.0000 0.1212 0.0242 178. (0.00152) RY*( 3) C 13 s( 65.91%)p 0.04( 2.84%)d 0.47( 31.25%) -0.0000 0.0008 0.8095 -0.0619 -0.0125 0.1219 -0.0246 -0.1131 0.0000 0.0000 0.4281 0.0000 0.0000 0.3580 0.0332 179. (0.00143) RY*( 4) C 13 s( 0.00%)p 1.00( 34.93%)d 1.86( 65.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.5908 0.0000 -0.0920 0.8014 0.0000 0.0000 180. (0.00066) RY*( 5) C 13 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.0902 0.0000 0.9947 0.0479 0.0000 0.0000 181. (0.00038) RY*( 6) C 13 s( 0.00%)p 1.00( 64.28%)d 0.56( 35.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.8017 0.0000 0.0440 0.5961 0.0000 0.0000 182. (0.00027) RY*( 7) C 13 s( 31.98%)p 0.07( 2.39%)d 2.05( 65.63%) 0.0000 0.0091 0.5129 0.2381 0.0121 -0.0579 -0.0114 0.1422 -0.0000 -0.0000 -0.7933 -0.0000 -0.0000 -0.1164 0.1161 183. (0.00011) RY*( 8) C 13 s( 6.08%)p 0.99( 6.04%)d14.47( 87.89%) -0.0000 -0.0132 0.2460 0.0063 -0.0016 0.0213 0.0242 -0.2435 -0.0000 -0.0000 0.2294 -0.0000 -0.0000 -0.9007 -0.1229 184. (0.00007) RY*( 9) C 13 s( 73.86%)p 0.01( 0.51%)d 0.35( 25.63%) 185. (0.00001) RY*(10) C 13 s( 20.68%)p 0.00( 0.05%)d 3.83( 79.27%) 186. (0.00395) RY*( 1) C 14 s( 0.15%)p99.99( 92.54%)d50.13( 7.31%) 0.0000 -0.0145 0.0263 0.0236 0.0193 0.9234 -0.0189 -0.2685 0.0000 0.0000 0.2566 0.0000 0.0000 -0.0786 0.0328 187. (0.00245) RY*( 2) C 14 s( 0.02%)p99.99( 97.55%)d99.99( 2.43%) 0.0000 0.0100 0.0076 -0.0060 0.0220 -0.2899 0.0181 -0.9437 -0.0000 -0.0000 0.0068 -0.0000 -0.0000 -0.1554 0.0105 188. (0.00062) RY*( 3) C 14 s( 0.00%)p 1.00( 1.69%)d58.05( 98.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.1297 0.0000 0.5168 0.8462 0.0000 0.0000 189. (0.00044) RY*( 4) C 14 s( 96.31%)p 0.00( 0.08%)d 0.04( 3.60%) -0.0000 0.0015 0.9769 0.0938 -0.0104 0.0006 0.0163 -0.0216 0.0000 0.0000 -0.0739 0.0000 0.0000 0.1681 -0.0482 190. (0.00042) RY*( 5) C 14 s( 0.00%)p 1.00( 89.08%)d 0.12( 10.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.9438 0.0000 -0.1973 0.2651 0.0000 0.0000 191. (0.00009) RY*( 6) C 14 s( 8.56%)p 0.22( 1.85%)d10.46( 89.59%) 192. (0.00004) RY*( 7) C 14 s( 71.74%)p 0.00( 0.31%)d 0.39( 27.95%) 193. (0.00004) RY*( 8) C 14 s( 2.30%)p 3.29( 7.57%)d39.21( 90.13%) 194. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 9.27%)d 9.79( 90.73%) 195. (0.00001) RY*(10) C 14 s( 20.97%)p 0.01( 0.17%)d 3.76( 78.86%) 196. (0.00489) RY*( 1) C 15 s( 0.02%)p99.99( 92.76%)d99.99( 7.23%) 0.0000 0.0124 0.0005 -0.0016 -0.0258 -0.8357 -0.0171 -0.4777 -0.0000 -0.0000 0.2252 -0.0000 -0.0000 0.1438 -0.0293 197. (0.00275) RY*( 2) C 15 s( 0.15%)p99.99( 97.51%)d15.83( 2.34%) 0.0000 0.0101 0.0288 -0.0234 0.0140 -0.4938 -0.0272 0.8546 0.0000 0.0000 0.0666 0.0000 0.0000 -0.1377 -0.0047 198. (0.00065) RY*( 3) C 15 s( 0.00%)p 1.00( 2.68%)d36.27( 97.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.1634 0.0000 -0.5048 0.8475 0.0000 0.0000 199. (0.00037) RY*( 4) C 15 s( 0.00%)p 1.00( 85.64%)d 0.17( 14.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.9254 0.0000 -0.2193 -0.3090 0.0000 0.0000 200. (0.00034) RY*( 5) C 15 s( 95.85%)p 0.00( 0.09%)d 0.04( 4.06%) 0.0000 0.0029 0.9716 0.1202 -0.0111 0.0178 -0.0165 0.0145 0.0000 0.0000 -0.0282 0.0000 0.0000 0.1965 0.0342 201. (0.00009) RY*( 6) C 15 s( 5.20%)p 0.40( 2.07%)d17.83( 92.73%) 202. (0.00004) RY*( 7) C 15 s( 63.68%)p 0.01( 0.77%)d 0.56( 35.55%) 203. (0.00003) RY*( 8) C 15 s( 2.52%)p 2.69( 6.78%)d36.01( 90.70%) 204. (0.00001) RY*( 9) C 15 s( 0.00%)p 1.00( 11.72%)d 7.54( 88.28%) 205. (0.00001) RY*(10) C 15 s( 32.62%)p 0.00( 0.12%)d 2.06( 67.26%) 206. (0.00491) RY*( 1) C 16 s( 2.91%)p31.02( 90.39%)d 2.30( 6.70%) -0.0000 -0.0090 0.1703 0.0078 0.0014 -0.0108 0.0203 0.9504 0.0000 0.0000 -0.0102 0.0000 0.0000 0.2575 0.0243 207. (0.00379) RY*( 2) C 16 s( 0.10%)p99.99( 95.61%)d43.26( 4.29%) 0.0000 0.0015 0.0312 0.0037 -0.0176 0.9776 0.0013 0.0047 0.0000 0.0000 0.2067 0.0000 0.0000 0.0101 0.0107 208. (0.00179) RY*( 3) C 16 s( 0.00%)p 1.00( 85.69%)d 0.17( 14.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.9255 0.0000 0.0980 0.3654 0.0000 0.0000 209. (0.00062) RY*( 4) C 16 s( 0.00%)p 1.00( 1.41%)d69.93( 98.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.1183 0.0000 0.9924 0.0329 0.0000 0.0000 210. (0.00031) RY*( 5) C 16 s( 59.64%)p 0.06( 3.77%)d 0.61( 36.59%) -0.0000 0.0031 0.7720 0.0202 0.0162 -0.1501 -0.0061 -0.1217 0.0000 0.0000 0.5949 0.0000 0.0000 -0.0531 0.0959 211. (0.00021) RY*( 6) C 16 s( 36.75%)p 0.08( 3.02%)d 1.64( 60.23%) 0.0000 0.0014 0.6055 -0.0306 -0.0194 0.1450 -0.0038 -0.0937 -0.0000 -0.0000 -0.7722 -0.0000 -0.0000 -0.0768 -0.0090 212. (0.00017) RY*( 7) C 16 s( 0.00%)p 1.00( 12.95%)d 6.72( 87.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 -0.3596 0.0000 -0.0738 0.9301 0.0000 0.0000 213. (0.00007) RY*( 8) C 16 s( 35.22%)p 0.11( 3.81%)d 1.73( 60.97%) 214. (0.00005) RY*( 9) C 16 s( 38.18%)p 0.09( 3.44%)d 1.53( 58.37%) 215. (0.00001) RY*(10) C 16 s( 27.23%)p 0.00( 0.03%)d 2.67( 72.74%) 216. (0.00470) RY*( 1) C 17 s( 0.04%)p99.99( 92.34%)d99.99( 7.62%) 0.0000 0.0130 -0.0128 -0.0077 0.0248 0.8253 -0.0182 -0.4912 0.0000 0.0000 -0.2408 0.0000 0.0000 0.1317 -0.0296 217. (0.00257) RY*( 2) C 17 s( 0.08%)p99.99( 97.91%)d24.35( 2.01%) 0.0000 0.0085 0.0243 -0.0127 -0.0176 0.5129 -0.0271 0.8456 0.0000 0.0000 -0.0414 0.0000 0.0000 -0.1354 -0.0005 218. (0.00064) RY*( 3) C 17 s( 0.00%)p 1.00( 3.36%)d28.72( 96.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1832 0.0000 0.5361 0.8240 0.0000 0.0000 219. (0.00039) RY*( 4) C 17 s( 0.00%)p 1.00( 87.98%)d 0.14( 12.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.9380 0.0000 0.1556 -0.3098 0.0000 0.0000 220. (0.00025) RY*( 5) C 17 s( 94.73%)p 0.00( 0.14%)d 0.05( 5.13%) 0.0000 0.0021 0.9617 0.1495 0.0121 -0.0259 -0.0144 0.0205 0.0000 0.0000 -0.0719 0.0000 0.0000 0.2122 0.0323 221. (0.00009) RY*( 6) C 17 s( 3.95%)p 0.47( 1.85%)d23.85( 94.20%) 222. (0.00004) RY*( 7) C 17 s( 63.99%)p 0.00( 0.17%)d 0.56( 35.84%) 223. (0.00002) RY*( 8) C 17 s( 3.78%)p 2.02( 7.62%)d23.44( 88.60%) 224. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 8.69%)d10.51( 91.31%) 225. (0.00001) RY*(10) C 17 s( 33.47%)p 0.00( 0.05%)d 1.99( 66.47%) 226. (0.00513) RY*( 1) C 18 s( 0.23%)p99.99( 94.86%)d21.16( 4.91%) 0.0000 -0.0097 0.0440 0.0169 -0.0281 -0.6626 -0.0070 -0.7133 -0.0000 -0.0000 -0.1833 -0.0000 -0.0000 -0.1212 0.0280 227. (0.00321) RY*( 2) C 18 s( 0.09%)p99.99( 97.89%)d21.33( 2.02%) 0.0000 0.0114 0.0284 -0.0032 -0.0078 0.7140 0.0328 -0.6840 0.0000 0.0000 0.1255 0.0000 0.0000 -0.0636 -0.0200 228. (0.00066) RY*( 3) C 18 s( 0.00%)p 1.00( 19.39%)d 4.16( 80.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 -0.4403 0.0000 -0.4864 0.7546 0.0000 0.0000 229. (0.00051) RY*( 4) C 18 s( 0.00%)p 1.00( 75.94%)d 0.32( 24.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.8714 0.0000 -0.0289 0.4897 0.0000 0.0000 230. (0.00039) RY*( 5) C 18 s( 96.16%)p 0.00( 0.15%)d 0.04( 3.69%) -0.0000 0.0030 0.9730 0.1224 0.0122 0.0146 0.0153 0.0297 0.0000 0.0000 -0.0501 0.0000 0.0000 0.1850 -0.0126 231. (0.00010) RY*( 6) C 18 s( 2.54%)p 0.84( 2.14%)d37.60( 95.33%) -0.0000 -0.0000 0.1592 -0.0016 0.0177 -0.1328 -0.0180 0.0557 0.0000 0.0000 0.7353 0.0000 0.0000 -0.6257 0.1453 232. (0.00005) RY*( 7) C 18 s( 64.61%)p 0.02( 1.07%)d 0.53( 34.32%) 233. (0.00002) RY*( 8) C 18 s( 0.00%)p 1.00( 4.72%)d20.21( 95.28%) 234. (0.00003) RY*( 9) C 18 s( 7.62%)p 0.49( 3.76%)d11.62( 88.62%) 235. (0.00001) RY*(10) C 18 s( 28.78%)p 0.01( 0.23%)d 2.47( 70.99%) 236. (0.00137) RY*( 1) H 19 s(100.00%) -0.0022 1.0000 237. (0.00100) RY*( 1) H 20 s(100.00%) -0.0018 1.0000 238. (0.00267) RY*( 1) C 21 s( 0.01%)p 1.00( 92.16%)d 0.08( 7.83%) 0.0000 -0.0027 0.0079 0.0021 -0.0188 -0.9591 0.0011 0.0370 0.0000 -0.0000 0.2792 0.0000 0.0000 0.0005 0.0182 239. (0.00060) RY*( 2) C 21 s( 0.00%)p 1.00( 36.61%)d 1.73( 63.39%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0175 -0.6048 -0.0000 0.1641 0.7791 0.0000 0.0000 240. (0.00039) RY*( 3) C 21 s( 16.48%)p 5.04( 83.09%)d 0.03( 0.43%) -0.0000 -0.0134 0.4051 0.0216 -0.0016 0.0339 -0.0186 0.9107 -0.0000 0.0000 -0.0182 -0.0000 -0.0000 -0.0507 0.0379 241. (0.00003) RY*( 4) C 21 s( 0.00%)p 1.00( 58.47%)d 0.71( 41.53%) 242. (0.00001) RY*( 5) C 21 s( 83.50%)p 0.20( 16.50%)d 0.00( 0.00%) 243. (0.00002) RY*( 6) C 21 s( 0.08%)p 4.06( 0.34%)d99.99( 99.57%) 244. (0.00001) RY*( 7) C 21 s( 0.00%)p 1.00( 5.01%)d18.97( 94.99%) 245. (0.00001) RY*( 8) C 21 s( 99.91%)p 0.00( 0.03%)d 0.00( 0.06%) 246. (0.00000) RY*( 9) C 21 s( 0.00%)p 1.00( 7.78%)d11.86( 92.22%) 247. (0.00001) RY*(10) C 21 s( 0.03%)p 6.51( 0.22%)d99.99( 99.74%) 248. (0.00082) RY*( 1) H 22 s(100.00%) -0.0003 1.0000 249. (0.00095) RY*( 1) H 23 s(100.00%) -0.0011 1.0000 250. (0.00095) RY*( 1) H 24 s(100.00%) -0.0011 1.0000 251. (0.00106) RY*( 1) H 25 s(100.00%) -0.0018 1.0000 252. (0.00102) RY*( 1) H 26 s(100.00%) -0.0017 1.0000 253. (0.00249) RY*( 1) H 27 s(100.00%) -0.0071 1.0000 254. (0.00108) RY*( 1) H 28 s(100.00%) -0.0019 1.0000 255. (0.00079) RY*( 1) H 29 s(100.00%) -0.0012 1.0000 256. (0.00086) RY*( 1) H 30 s(100.00%) -0.0012 1.0000 257. (0.00053) RY*( 1) H 31 s(100.00%) -0.0009 1.0000 258. (0.00194) RY*( 1) H 32 s(100.00%) -0.0049 1.0000 259. (0.00194) RY*( 1) H 33 s(100.00%) -0.0049 1.0000 260. (0.00760) BD*( 1) C 1 - O 2 ( 67.97%) 0.8244* C 1 s( 21.09%)p 3.73( 78.65%)d 0.01( 0.27%) 0.0002 0.4580 -0.0330 -0.0018 0.1674 -0.0224 0.8692 0.0486 -0.0000 -0.0000 0.0152 -0.0000 0.0000 -0.0415 -0.0268 ( 32.03%) -0.5660* O 2 s( 28.26%)p 2.54( 71.67%)d 0.00( 0.07%) -0.0001 0.5316 -0.0051 0.0002 -0.1077 -0.0214 -0.8394 -0.0013 0.0000 0.0000 -0.0090 0.0000 0.0000 -0.0184 -0.0154 261. (0.00807) BD*( 1) C 1 - H 31 ( 38.41%) 0.6197* C 1 s( 26.16%)p 2.82( 73.76%)d 0.00( 0.07%) -0.0001 0.5115 -0.0060 -0.0003 -0.8523 0.0147 -0.1048 0.0057 0.0000 0.0000 0.0046 0.0000 -0.0000 0.0237 -0.0115 ( 61.59%) -0.7848* H 31 s(100.00%) 1.0000 0.0009 262. (0.02079) BD*( 1) C 1 - H 32 ( 39.35%) 0.6273* C 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) -0.0001 -0.5138 -0.0112 -0.0005 -0.3491 0.0169 0.3367 0.0099 0.7068 0.0003 0.0085 0.0149 -0.0157 -0.0021 -0.0139 ( 60.65%) -0.7788* H 32 s(100.00%) -1.0000 -0.0049 263. (0.02079) BD*( 1) C 1 - H 33 ( 39.35%) 0.6273* C 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) -0.0001 -0.5138 -0.0112 -0.0005 -0.3491 0.0169 0.3367 0.0099 -0.7068 -0.0003 0.0085 -0.0149 0.0157 -0.0021 -0.0139 ( 60.65%) -0.7788* H 33 s(100.00%) -1.0000 -0.0049 264. (0.02560) BD*( 1) O 2 - C 3 ( 32.99%) 0.5744* O 2 s( 32.77%)p 2.05( 67.16%)d 0.00( 0.07%) 0.0000 -0.5724 0.0015 0.0003 -0.7763 -0.0026 -0.2627 -0.0056 -0.0000 -0.0000 -0.0019 -0.0000 -0.0000 -0.0216 0.0151 ( 67.01%) -0.8186* C 3 s( 25.26%)p 2.95( 74.53%)d 0.01( 0.21%) 0.0002 -0.5020 0.0230 0.0044 0.7941 0.0431 0.3360 -0.0065 -0.0000 -0.0000 -0.0260 -0.0000 -0.0000 -0.0300 0.0219 265. (0.02480) BD*( 1) C 3 - C 4 ( 49.79%) 0.7056* C 3 s( 39.41%)p 1.54( 60.55%)d 0.00( 0.03%) 0.0001 -0.6278 -0.0072 0.0002 -0.6042 0.0050 0.4903 0.0077 -0.0000 -0.0000 0.0152 -0.0000 -0.0000 -0.0043 0.0081 ( 50.21%) -0.7086* C 4 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.05%) 0.0001 -0.5863 0.0043 -0.0032 0.6759 0.0215 -0.4453 0.0126 -0.0000 -0.0000 0.0162 -0.0000 -0.0000 -0.0059 0.0126 266. (0.37081) BD*( 2) C 3 - C 4 ( 50.88%) 0.7133* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0093 0.0000 0.0216 -0.0024 0.0000 0.0000 ( 49.12%) -0.7009* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0099 0.0000 -0.0118 0.0180 0.0000 0.0000 267. (0.03455) BD*( 1) C 3 - C 8 ( 49.92%) 0.7065* C 3 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0002 -0.5928 -0.0038 -0.0019 -0.0357 0.0291 -0.8036 0.0132 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0185 0.0089 ( 50.08%) -0.7077* C 8 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 -0.0029 -0.0013 0.1080 0.0249 0.7949 -0.0200 -0.0000 -0.0000 -0.0056 -0.0000 -0.0000 0.0179 0.0082 268. (0.01474) BD*( 1) C 4 - C 5 ( 49.36%) 0.7025* C 4 s( 35.97%)p 1.78( 63.99%)d 0.00( 0.03%) 0.0002 -0.5997 0.0100 0.0001 -0.7317 -0.0253 -0.3216 0.0198 -0.0000 -0.0000 -0.0130 -0.0000 -0.0000 -0.0072 0.0113 ( 50.64%) -0.7116* C 5 s( 34.28%)p 1.92( 65.68%)d 0.00( 0.04%) -0.0000 -0.5854 0.0082 -0.0000 0.7303 0.0025 0.3495 0.0372 -0.0000 -0.0000 -0.0105 -0.0000 -0.0000 -0.0130 0.0119 269. (0.01232) BD*( 1) C 4 - H 30 ( 38.03%) 0.6167* C 4 s( 29.60%)p 2.38( 70.35%)d 0.00( 0.05%) -0.0003 0.5439 0.0110 -0.0027 -0.0790 0.0131 -0.8349 0.0090 -0.0000 -0.0000 0.0045 -0.0000 -0.0000 -0.0181 -0.0124 ( 61.97%) -0.7872* H 30 s(100.00%) 1.0000 0.0012 270. (0.01353) BD*( 1) C 5 - C 6 ( 50.27%) 0.7090* C 5 s( 35.79%)p 1.79( 64.17%)d 0.00( 0.04%) 0.0000 -0.5981 0.0091 -0.0005 -0.0986 -0.0343 -0.7941 -0.0149 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0164 0.0116 ( 49.73%) -0.7052* C 6 s( 36.40%)p 1.75( 63.57%)d 0.00( 0.04%) -0.0000 -0.6032 0.0111 0.0008 0.0580 -0.0301 0.7944 0.0192 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0147 0.0107 271. (0.31169) BD*( 2) C 5 - C 6 ( 49.07%) 0.7005* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0142 -0.0000 0.0068 -0.0192 -0.0000 -0.0000 ( 50.93%) -0.7137* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0088 -0.0000 0.0094 0.0185 -0.0000 -0.0000 272. (0.01204) BD*( 1) C 5 - H 29 ( 38.03%) 0.6167* C 5 s( 29.90%)p 2.34( 70.05%)d 0.00( 0.05%) 0.0003 -0.5467 -0.0138 0.0003 -0.6746 0.0114 0.4951 -0.0094 -0.0000 -0.0000 0.0182 -0.0000 -0.0000 -0.0055 0.0122 ( 61.97%) -0.7872* H 29 s(100.00%) -1.0000 -0.0012 273. (0.01952) BD*( 1) C 6 - C 7 ( 51.58%) 0.7182* C 6 s( 34.09%)p 1.93( 65.86%)d 0.00( 0.04%) 0.0000 0.5839 -0.0044 0.0023 -0.6464 0.0040 0.4902 0.0206 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0067 -0.0123 ( 48.42%) -0.6958* C 7 s( 34.78%)p 1.87( 65.19%)d 0.00( 0.03%) -0.0002 0.5897 -0.0033 -0.0003 0.6537 0.0096 -0.4738 0.0085 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0042 -0.0106 274. (0.01340) BD*( 1) C 6 - H 28 ( 38.29%) 0.6188* C 6 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) 0.0004 -0.5426 -0.0124 0.0011 -0.7599 0.0068 -0.3565 0.0141 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0117 0.0124 ( 61.71%) -0.7855* H 28 s(100.00%) -1.0000 -0.0019 275. (0.03334) BD*( 1) C 7 - C 8 ( 48.96%) 0.6997* C 7 s( 33.14%)p 2.02( 66.82%)d 0.00( 0.04%) 0.0002 -0.5756 -0.0040 -0.0016 0.7519 0.0012 0.3206 -0.0118 -0.0000 -0.0000 -0.0115 -0.0000 -0.0000 -0.0120 0.0117 ( 51.04%) -0.7144* C 8 s( 38.05%)p 1.63( 61.91%)d 0.00( 0.04%) 0.0001 -0.6168 -0.0110 -0.0004 -0.6953 0.0116 -0.3681 0.0020 -0.0000 -0.0000 -0.0133 -0.0000 -0.0000 -0.0104 0.0084 276. (0.44198) BD*( 2) C 7 - C 8 ( 43.45%) 0.6592* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 0.0023 -0.0000 0.0104 0.0051 -0.0000 -0.0000 ( 56.55%) -0.7520* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0022 -0.0000 -0.0210 -0.0001 -0.0000 -0.0000 277. (0.02569) BD*( 1) C 7 - C 11 ( 48.71%) 0.6979* C 7 s( 32.02%)p 2.12( 67.94%)d 0.00( 0.04%) 0.0000 -0.5659 0.0029 0.0015 -0.0835 -0.0119 -0.8199 0.0010 -0.0000 -0.0000 -0.0022 -0.0000 -0.0000 0.0161 0.0109 ( 51.29%) -0.7162* C 11 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0001 -0.5990 0.0019 -0.0022 0.1175 -0.0079 0.7917 -0.0079 -0.0000 -0.0000 -0.0079 -0.0000 -0.0000 0.0160 0.0102 278. (0.01504) BD*( 1) C 8 - O 9 ( 65.91%) 0.8119* C 8 s( 26.23%)p 2.81( 73.57%)d 0.01( 0.20%) -0.0002 0.5115 -0.0250 -0.0039 -0.7085 -0.0485 0.4810 0.0125 0.0000 0.0000 -0.0356 0.0000 0.0000 0.0163 -0.0219 ( 34.09%) -0.5838* O 9 s( 33.37%)p 1.99( 66.55%)d 0.00( 0.07%) 0.0000 0.5777 -0.0020 -0.0008 0.6672 0.0048 -0.4693 -0.0088 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0179 -0.0151 279. (0.07735) BD*( 1) O 9 - H 10 ( 21.14%) 0.4598* O 9 s( 26.11%)p 2.83( 73.79%)d 0.00( 0.09%) 0.0002 -0.5110 0.0005 -0.0036 -0.1526 0.0262 -0.8448 -0.0145 -0.0000 -0.0000 -0.0234 -0.0000 -0.0000 0.0104 0.0171 ( 78.86%) -0.8880* H 10 s(100.00%) -0.9995 -0.0322 280. (0.01027) BD*( 1) C 11 - N 12 ( 60.13%) 0.7754* C 11 s( 32.79%)p 2.05( 67.11%)d 0.00( 0.10%) 0.0000 0.5713 -0.0388 -0.0014 -0.6272 -0.0368 0.5251 0.0241 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0072 -0.0151 ( 39.87%) -0.6314* N 12 s( 39.90%)p 1.51( 60.05%)d 0.00( 0.05%) 0.0001 0.6313 -0.0200 0.0014 0.5793 0.0124 -0.5141 -0.0213 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0091 -0.0129 281. (0.22314) BD*( 2) C 11 - N 12 ( 61.65%) 0.7852* C 11 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0019 0.0000 -0.0331 0.0234 0.0000 0.0000 ( 38.35%) -0.6193* N 12 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0242 0.0000 0.0362 -0.0039 0.0000 0.0000 282. (0.03571) BD*( 1) C 11 - H 27 ( 39.61%) 0.6293* C 11 s( 31.40%)p 2.18( 68.54%)d 0.00( 0.06%) 0.0002 -0.5598 -0.0259 0.0012 -0.7677 0.0184 -0.3091 0.0093 -0.0000 -0.0000 -0.0129 -0.0000 -0.0000 -0.0175 0.0117 ( 60.39%) -0.7771* H 27 s(100.00%) -1.0000 -0.0071 283. (0.02843) BD*( 1) N 12 - C 13 ( 40.06%) 0.6329* N 12 s( 34.39%)p 1.91( 65.55%)d 0.00( 0.06%) 0.0001 -0.5863 0.0114 0.0019 -0.0765 0.0239 -0.8057 -0.0011 -0.0000 -0.0000 -0.0130 -0.0000 -0.0000 0.0143 0.0136 ( 59.94%) -0.7742* C 13 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) 0.0000 -0.5331 0.0170 0.0031 0.0421 0.0203 0.8438 0.0200 -0.0000 -0.0000 -0.0052 -0.0000 -0.0000 0.0267 0.0161 284. (0.03130) BD*( 1) C 13 - C 14 ( 49.57%) 0.7041* C 13 s( 36.36%)p 1.75( 63.61%)d 0.00( 0.04%) 0.0002 -0.6029 -0.0081 -0.0012 -0.7190 -0.0046 -0.3450 0.0113 -0.0000 -0.0000 -0.0134 -0.0000 -0.0000 -0.0092 0.0094 ( 50.43%) -0.7102* C 14 s( 34.46%)p 1.90( 65.50%)d 0.00( 0.04%) 0.0001 -0.5870 0.0027 -0.0031 0.6865 -0.0057 0.4280 0.0212 -0.0000 -0.0000 -0.0146 -0.0000 -0.0000 -0.0081 0.0121 285. (0.02213) BD*( 1) C 13 - C 18 ( 49.16%) 0.7011* C 13 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.03%) -0.0002 0.5922 0.0029 0.0009 -0.6934 -0.0078 0.4093 -0.0245 -0.0000 -0.0000 -0.0139 -0.0000 -0.0000 0.0085 -0.0092 ( 50.84%) -0.7130* C 18 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) 0.0000 0.5891 -0.0055 0.0028 0.6777 -0.0032 -0.4388 -0.0258 -0.0000 -0.0000 -0.0149 -0.0000 -0.0000 0.0085 -0.0119 286. (0.37661) BD*( 2) C 13 - C 18 ( 48.85%) 0.6990* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0114 -0.0000 0.0111 -0.0113 -0.0000 -0.0000 ( 51.15%) -0.7152* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0055 -0.0000 -0.0200 0.0002 -0.0000 -0.0000 287. (0.01310) BD*( 1) C 14 - C 15 ( 49.79%) 0.7056* C 14 s( 36.15%)p 1.77( 63.81%)d 0.00( 0.04%) -0.0001 0.6012 -0.0119 0.0001 0.0163 0.0299 0.7979 0.0152 -0.0000 -0.0000 -0.0024 -0.0000 -0.0000 -0.0154 -0.0108 ( 50.21%) -0.7086* C 15 s( 35.58%)p 1.81( 64.38%)d 0.00( 0.04%) -0.0000 0.5963 -0.0120 -0.0000 0.0018 0.0327 -0.8016 -0.0162 -0.0000 -0.0000 0.0028 -0.0000 -0.0000 -0.0164 -0.0112 288. (0.31036) BD*( 2) C 14 - C 15 ( 49.69%) 0.7049* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0058 -0.0000 0.0090 -0.0177 -0.0000 -0.0000 ( 50.31%) -0.7093* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0075 -0.0000 0.0091 0.0179 -0.0000 -0.0000 289. (0.01386) BD*( 1) C 14 - H 26 ( 38.40%) 0.6197* C 14 s( 29.34%)p 2.41( 70.61%)d 0.00( 0.05%) 0.0003 -0.5415 -0.0110 0.0028 -0.7260 0.0055 0.4228 -0.0145 -0.0000 -0.0000 0.0167 -0.0000 -0.0000 -0.0095 0.0124 ( 61.60%) -0.7848* H 26 s(100.00%) -1.0000 -0.0017 290. (0.02315) BD*( 1) C 15 - C 16 ( 50.52%) 0.7108* C 15 s( 35.36%)p 1.83( 64.60%)d 0.00( 0.04%) 0.0000 0.5946 -0.0043 0.0022 -0.6718 0.0051 0.4406 0.0235 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0082 -0.0114 ( 49.48%) -0.7034* C 16 s( 33.86%)p 1.95( 66.10%)d 0.00( 0.04%) -0.0001 0.5819 -0.0020 0.0008 0.7009 0.0156 -0.4115 0.0122 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0063 -0.0109 291. (0.01291) BD*( 1) C 15 - H 25 ( 38.20%) 0.6181* C 15 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0004 -0.5386 -0.0129 0.0018 -0.7398 0.0098 -0.4020 0.0115 -0.0000 -0.0000 -0.0163 -0.0000 -0.0000 -0.0108 0.0124 ( 61.80%) -0.7861* H 25 s(100.00%) -1.0000 -0.0018 292. (0.02212) BD*( 1) C 16 - C 17 ( 49.36%) 0.7025* C 16 s( 34.43%)p 1.90( 65.53%)d 0.00( 0.04%) 0.0001 -0.5868 0.0011 -0.0010 0.7123 0.0163 0.3840 -0.0134 -0.0000 -0.0000 -0.0147 -0.0000 -0.0000 -0.0070 0.0105 ( 50.64%) -0.7116* C 17 s( 35.42%)p 1.82( 64.54%)d 0.00( 0.04%) -0.0000 -0.5951 0.0053 -0.0019 -0.6860 0.0034 -0.4173 -0.0260 -0.0000 -0.0000 -0.0133 -0.0000 -0.0000 -0.0095 0.0112 293. (0.33993) BD*( 2) C 16 - C 17 ( 50.87%) 0.7132* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0086 0.0000 -0.0109 -0.0174 0.0000 0.0000 ( 49.13%) -0.7009* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0073 0.0000 0.0197 -0.0008 0.0000 0.0000 294. (0.01523) BD*( 1) C 16 - C 21 ( 49.19%) 0.7014* C 16 s( 31.67%)p 2.16( 68.30%)d 0.00( 0.03%) 0.0001 -0.5628 -0.0021 0.0016 -0.0181 0.0015 -0.8262 0.0085 -0.0000 -0.0000 -0.0006 -0.0000 -0.0000 0.0145 0.0102 ( 50.81%) -0.7128* C 21 s( 28.60%)p 2.49( 71.35%)d 0.00( 0.05%) -0.0003 -0.5347 0.0105 -0.0004 0.0207 0.0022 0.8444 0.0053 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0189 0.0103 295. (0.01299) BD*( 1) C 17 - C 18 ( 49.96%) 0.7068* C 17 s( 35.35%)p 1.83( 64.61%)d 0.00( 0.04%) 0.0001 -0.5945 0.0097 -0.0001 0.0272 0.0333 0.8025 0.0145 -0.0000 -0.0000 0.0018 -0.0000 -0.0000 0.0167 0.0114 ( 50.04%) -0.7074* C 18 s( 35.71%)p 1.80( 64.26%)d 0.00( 0.04%) 0.0001 -0.5974 0.0113 0.0001 0.0005 0.0332 -0.8008 -0.0156 -0.0000 -0.0000 -0.0034 -0.0000 -0.0000 0.0160 0.0109 296. (0.01296) BD*( 1) C 17 - H 20 ( 38.12%) 0.6174* C 17 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) -0.0004 0.5401 0.0121 -0.0015 -0.7261 0.0089 0.4244 -0.0120 -0.0000 -0.0000 -0.0170 -0.0000 -0.0000 0.0097 -0.0122 ( 61.88%) -0.7866* H 20 s(100.00%) 1.0000 0.0018 297. (0.01215) BD*( 1) C 18 - H 19 ( 37.73%) 0.6142* C 18 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0003 0.5435 0.0126 -0.0023 -0.7344 0.0096 -0.4056 0.0110 -0.0000 -0.0000 0.0164 -0.0000 -0.0000 0.0095 -0.0121 ( 62.27%) -0.7891* H 19 s(100.00%) 1.0000 0.0022 298. (0.00413) BD*( 1) C 21 - H 22 ( 38.10%) 0.6173* C 21 s( 24.11%)p 3.15( 75.83%)d 0.00( 0.06%) 0.0000 -0.4910 -0.0019 0.0003 0.8056 -0.0109 -0.3303 -0.0125 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0156 0.0120 ( 61.90%) -0.7868* H 22 s(100.00%) -1.0000 -0.0003 299. (0.00826) BD*( 1) C 21 - H 23 ( 37.88%) 0.6154* C 21 s( 23.64%)p 3.23( 76.30%)d 0.00( 0.06%) 0.0000 -0.4862 -0.0032 0.0000 -0.4181 0.0065 -0.2973 -0.0126 -0.7068 0.0019 -0.0068 -0.0169 -0.0108 -0.0032 -0.0118 ( 62.12%) -0.7882* H 23 s(100.00%) -1.0000 -0.0011 300. (0.00826) BD*( 1) C 21 - H 24 ( 37.88%) 0.6154* C 21 s( 23.64%)p 3.23( 76.30%)d 0.00( 0.06%) 0.0000 -0.4862 -0.0032 0.0000 -0.4181 0.0065 -0.2973 -0.0126 0.7068 -0.0019 -0.0068 0.0169 0.0108 -0.0032 -0.0118 ( 62.12%) -0.7882* H 24 s(100.00%) -1.0000 -0.0011 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 31 90.0 187.8 90.0 186.8 1.0 -- -- -- 3. BD ( 1) C 1 - H 32 144.5 312.4 145.8 313.8 1.5 -- -- -- 4. BD ( 1) C 1 - H 33 35.5 312.4 34.2 313.8 1.5 -- -- -- 5. BD ( 1) O 2 - C 3 90.0 19.8 -- -- -- 90.0 201.5 1.6 6. BD ( 1) C 3 - C 4 90.0 325.2 90.0 320.3 4.9 90.0 148.2 3.0 7. BD ( 2) C 3 - C 4 90.0 325.2 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 8 90.0 84.9 90.0 89.5 4.6 90.0 260.3 4.7 9. BD ( 1) C 4 - C 5 90.0 24.4 90.0 21.7 2.6 90.0 207.8 3.4 11. BD ( 1) C 5 - C 6 90.0 84.4 90.0 80.7 3.7 90.0 268.0 3.6 12. BD ( 2) C 5 - C 6 90.0 84.4 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 6 - C 7 90.0 143.8 90.0 141.5 2.3 90.0 325.0 1.1 16. BD ( 1) C 7 - C 8 90.0 204.2 90.0 202.3 1.9 90.0 28.2 4.0 17. BD ( 2) C 7 - C 8 90.0 204.2 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 11 90.0 83.2 -- -- -- 90.0 262.0 1.2 19. BD ( 1) C 8 - O 9 90.0 146.9 -- -- -- 90.0 324.6 2.3 20. BD ( 1) O 9 - H 10 90.0 73.3 90.0 81.6 8.3 -- -- -- 21. BD ( 1) C 11 - N 12 90.0 140.8 -- -- -- 90.0 317.9 2.9 22. BD ( 2) C 11 - N 12 90.0 140.8 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 11 - H 27 90.0 18.7 90.0 21.8 3.2 -- -- -- 24. BD ( 1) N 12 - C 13 90.0 84.3 90.0 86.3 2.0 90.0 265.9 1.6 25. BD ( 1) C 13 - C 14 90.0 29.9 90.0 24.8 5.1 90.0 213.4 3.5 26. BD ( 1) C 13 - C 18 90.0 148.0 90.0 151.2 3.3 90.0 325.4 2.5 27. BD ( 2) C 13 - C 18 90.0 148.0 0.0 0.0 90.0 0.0 0.0 90.0 28. BD ( 1) C 14 - C 15 90.0 89.5 90.0 86.7 2.7 90.0 272.4 3.0 29. BD ( 2) C 14 - C 15 90.0 89.5 0.0 0.0 90.0 0.0 0.0 90.0 31. BD ( 1) C 15 - C 16 90.0 147.8 90.0 145.2 2.7 90.0 330.9 3.1 33. BD ( 1) C 16 - C 17 90.0 210.2 90.0 207.0 3.2 90.0 33.0 2.8 34. BD ( 2) C 16 - C 17 90.0 210.2 0.0 0.0 90.0 0.0 0.0 90.0 36. BD ( 1) C 17 - C 18 90.0 269.0 90.0 265.8 3.2 90.0 92.4 3.4 38. BD ( 1) C 18 - H 19 90.0 209.6 90.0 208.6 1.0 -- -- -- 60. LP ( 1) O 2 -- -- 90.0 142.4 -- -- -- -- 61. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 62. LP ( 1) O 9 -- -- 90.0 199.1 -- -- -- -- 63. LP ( 2) O 9 -- -- 0.0 0.0 -- -- -- -- 64. LP ( 1) N 12 -- -- 90.0 198.9 -- -- -- -- 266. BD*( 2) C 3 - C 4 90.0 325.2 0.0 0.0 90.0 0.0 0.0 90.0 271. BD*( 2) C 5 - C 6 90.0 84.4 0.0 0.0 90.0 0.0 0.0 90.0 276. BD*( 2) C 7 - C 8 90.0 204.2 0.0 0.0 90.0 0.0 0.0 90.0 281. BD*( 2) C 11 - N 12 90.0 140.8 0.0 0.0 90.0 0.0 0.0 90.0 286. BD*( 2) C 13 - C 18 90.0 148.0 0.0 0.0 90.0 0.0 0.0 90.0 288. BD*( 2) C 14 - C 15 90.0 89.5 0.0 0.0 90.0 0.0 0.0 90.0 293. BD*( 2) C 16 - C 17 90.0 210.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 85. RY*( 1) C 3 1.51 1.80 0.047 1. BD ( 1) C 1 - O 2 / 86. RY*( 2) C 3 0.86 2.13 0.038 1. BD ( 1) C 1 - O 2 /267. BD*( 1) C 3 - C 8 2.83 1.35 0.056 2. BD ( 1) C 1 - H 31 / 75. RY*( 1) O 2 0.73 1.69 0.031 2. BD ( 1) C 1 - H 31 /264. BD*( 1) O 2 - C 3 3.47 0.91 0.050 3. BD ( 1) C 1 - H 32 / 76. RY*( 2) O 2 0.70 1.59 0.030 4. BD ( 1) C 1 - H 33 / 76. RY*( 2) O 2 0.70 1.59 0.030 5. BD ( 1) O 2 - C 3 / 66. RY*( 2) C 1 1.48 1.64 0.044 5. BD ( 1) O 2 - C 3 /135. RY*( 1) C 8 0.61 1.84 0.030 5. BD ( 1) O 2 - C 3 /261. BD*( 1) C 1 - H 31 0.69 1.35 0.027 5. BD ( 1) O 2 - C 3 /265. BD*( 1) C 3 - C 4 1.00 1.46 0.034 5. BD ( 1) O 2 - C 3 /268. BD*( 1) C 4 - C 5 1.12 1.46 0.036 5. BD ( 1) O 2 - C 3 /275. BD*( 1) C 7 - C 8 1.74 1.44 0.045 6. BD ( 1) C 3 - C 4 /105. RY*( 1) C 5 0.80 1.99 0.036 6. BD ( 1) C 3 - C 4 /106. RY*( 2) C 5 1.41 1.42 0.040 6. BD ( 1) C 3 - C 4 /135. RY*( 1) C 8 1.54 1.66 0.045 6. BD ( 1) C 3 - C 4 /267. BD*( 1) C 3 - C 8 3.41 1.24 0.058 6. BD ( 1) C 3 - C 4 /268. BD*( 1) C 4 - C 5 2.68 1.28 0.052 6. BD ( 1) C 3 - C 4 /269. BD*( 1) C 4 - H 30 1.20 1.18 0.034 6. BD ( 1) C 3 - C 4 /272. BD*( 1) C 5 - H 29 1.91 1.19 0.043 6. BD ( 1) C 3 - C 4 /278. BD*( 1) C 8 - O 9 2.63 1.12 0.048 7. BD ( 2) C 3 - C 4 / 76. RY*( 2) O 2 0.85 1.32 0.032 7. BD ( 2) C 3 - C 4 /107. RY*( 3) C 5 1.46 1.35 0.043 7. BD ( 2) C 3 - C 4 /141. RY*( 7) C 8 0.60 1.03 0.024 7. BD ( 2) C 3 - C 4 /271. BD*( 2) C 5 - C 6 17.46 0.30 0.065 7. BD ( 2) C 3 - C 4 /276. BD*( 2) C 7 - C 8 18.76 0.29 0.068 8. BD ( 1) C 3 - C 8 / 75. RY*( 1) O 2 0.83 1.86 0.035 8. BD ( 1) C 3 - C 8 / 96. RY*( 2) C 4 1.06 1.53 0.036 8. BD ( 1) C 3 - C 8 /125. RY*( 1) C 7 2.18 1.94 0.058 8. BD ( 1) C 3 - C 8 /145. RY*( 1) O 9 0.72 1.96 0.034 8. BD ( 1) C 3 - C 8 /260. BD*( 1) C 1 - O 2 2.89 0.99 0.048 8. BD ( 1) C 3 - C 8 /265. BD*( 1) C 3 - C 4 3.18 1.27 0.057 8. BD ( 1) C 3 - C 8 /269. BD*( 1) C 4 - H 30 2.22 1.16 0.046 8. BD ( 1) C 3 - C 8 /275. BD*( 1) C 7 - C 8 2.62 1.24 0.051 8. BD ( 1) C 3 - C 8 /277. BD*( 1) C 7 - C 11 2.94 1.20 0.053 8. BD ( 1) C 3 - C 8 /279. BD*( 1) O 9 - H 10 1.88 1.11 0.041 9. BD ( 1) C 4 - C 5 / 86. RY*( 2) C 3 1.85 2.00 0.055 9. BD ( 1) C 4 - C 5 /116. RY*( 2) C 6 1.75 1.46 0.045 9. BD ( 1) C 4 - C 5 /264. BD*( 1) O 2 - C 3 4.86 1.06 0.064 9. BD ( 1) C 4 - C 5 /265. BD*( 1) C 3 - C 4 2.89 1.26 0.054 9. BD ( 1) C 4 - C 5 /269. BD*( 1) C 4 - H 30 1.33 1.15 0.035 9. BD ( 1) C 4 - C 5 /270. BD*( 1) C 5 - C 6 2.70 1.29 0.053 9. BD ( 1) C 4 - C 5 /272. BD*( 1) C 5 - H 29 1.01 1.16 0.031 9. BD ( 1) C 4 - C 5 /274. BD*( 1) C 6 - H 28 2.66 1.15 0.049 10. BD ( 1) C 4 - H 30 / 85. RY*( 1) C 3 0.53 1.52 0.025 10. BD ( 1) C 4 - H 30 / 86. RY*( 2) C 3 0.54 1.84 0.028 10. BD ( 1) C 4 - H 30 /105. RY*( 1) C 5 1.25 1.80 0.042 10. BD ( 1) C 4 - H 30 /264. BD*( 1) O 2 - C 3 0.53 0.91 0.020 10. BD ( 1) C 4 - H 30 /265. BD*( 1) C 3 - C 4 0.98 1.10 0.029 10. BD ( 1) C 4 - H 30 /267. BD*( 1) C 3 - C 8 4.33 1.06 0.061 10. BD ( 1) C 4 - H 30 /268. BD*( 1) C 4 - C 5 0.83 1.10 0.027 10. BD ( 1) C 4 - H 30 /270. BD*( 1) C 5 - C 6 3.30 1.13 0.055 11. BD ( 1) C 5 - C 6 / 95. RY*( 1) C 4 0.80 1.98 0.036 11. BD ( 1) C 5 - C 6 / 96. RY*( 2) C 4 1.18 1.54 0.038 11. BD ( 1) C 5 - C 6 /125. RY*( 1) C 7 0.50 1.95 0.028 11. BD ( 1) C 5 - C 6 /126. RY*( 2) C 7 2.13 2.06 0.059 11. BD ( 1) C 5 - C 6 /268. BD*( 1) C 4 - C 5 2.60 1.27 0.051 11. BD ( 1) C 5 - C 6 /269. BD*( 1) C 4 - H 30 2.18 1.17 0.045 11. BD ( 1) C 5 - C 6 /272. BD*( 1) C 5 - H 29 1.37 1.17 0.036 11. BD ( 1) C 5 - C 6 /273. BD*( 1) C 6 - C 7 2.90 1.26 0.054 11. BD ( 1) C 5 - C 6 /274. BD*( 1) C 6 - H 28 1.47 1.16 0.037 11. BD ( 1) C 5 - C 6 /277. BD*( 1) C 7 - C 11 3.05 1.20 0.054 12. BD ( 2) C 5 - C 6 / 97. RY*( 3) C 4 1.34 1.49 0.043 12. BD ( 2) C 5 - C 6 /127. RY*( 3) C 7 0.72 1.38 0.030 12. BD ( 2) C 5 - C 6 /266. BD*( 2) C 3 - C 4 18.16 0.28 0.066 12. BD ( 2) C 5 - C 6 /276. BD*( 2) C 7 - C 8 15.59 0.28 0.062 13. BD ( 1) C 5 - H 29 / 95. RY*( 1) C 4 1.03 1.81 0.039 13. BD ( 1) C 5 - H 29 /115. RY*( 1) C 6 1.05 1.81 0.039 13. BD ( 1) C 5 - H 29 /265. BD*( 1) C 3 - C 4 3.69 1.09 0.057 13. BD ( 1) C 5 - H 29 /268. BD*( 1) C 4 - C 5 0.76 1.09 0.026 13. BD ( 1) C 5 - H 29 /270. BD*( 1) C 5 - C 6 1.09 1.13 0.031 13. BD ( 1) C 5 - H 29 /273. BD*( 1) C 6 - C 7 3.94 1.08 0.058 14. BD ( 1) C 6 - C 7 /105. RY*( 1) C 5 0.64 1.96 0.032 14. BD ( 1) C 6 - C 7 /106. RY*( 2) C 5 1.71 1.38 0.044 14. BD ( 1) C 6 - C 7 /136. RY*( 2) C 8 1.17 1.87 0.042 14. BD ( 1) C 6 - C 7 /156. RY*( 1) C 11 0.68 1.71 0.031 14. BD ( 1) C 6 - C 7 /157. RY*( 2) C 11 0.57 2.00 0.030 14. BD ( 1) C 6 - C 7 /270. BD*( 1) C 5 - C 6 2.63 1.29 0.052 14. BD ( 1) C 6 - C 7 /272. BD*( 1) C 5 - H 29 2.46 1.16 0.048 14. BD ( 1) C 6 - C 7 /274. BD*( 1) C 6 - H 28 0.91 1.15 0.029 14. BD ( 1) C 6 - C 7 /275. BD*( 1) C 7 - C 8 3.33 1.23 0.057 14. BD ( 1) C 6 - C 7 /277. BD*( 1) C 7 - C 11 2.45 1.18 0.048 14. BD ( 1) C 6 - C 7 /278. BD*( 1) C 8 - O 9 3.61 1.09 0.056 14. BD ( 1) C 6 - C 7 /280. BD*( 1) C 11 - N 12 2.00 1.29 0.046 15. BD ( 1) C 6 - H 28 /105. RY*( 1) C 5 1.19 1.80 0.041 15. BD ( 1) C 6 - H 28 /126. RY*( 2) C 7 1.20 1.89 0.043 15. BD ( 1) C 6 - H 28 /268. BD*( 1) C 4 - C 5 3.67 1.09 0.057 15. BD ( 1) C 6 - H 28 /270. BD*( 1) C 5 - C 6 1.08 1.13 0.031 15. BD ( 1) C 6 - H 28 /273. BD*( 1) C 6 - C 7 0.80 1.08 0.026 15. BD ( 1) C 6 - H 28 /275. BD*( 1) C 7 - C 8 4.28 1.07 0.061 16. BD ( 1) C 7 - C 8 / 85. RY*( 1) C 3 2.17 1.68 0.054 16. BD ( 1) C 7 - C 8 /115. RY*( 1) C 6 0.55 1.98 0.030 16. BD ( 1) C 7 - C 8 /156. RY*( 1) C 11 0.77 1.73 0.033 16. BD ( 1) C 7 - C 8 /264. BD*( 1) O 2 - C 3 2.80 1.08 0.049 16. BD ( 1) C 7 - C 8 /267. BD*( 1) C 3 - C 8 2.74 1.23 0.052 16. BD ( 1) C 7 - C 8 /273. BD*( 1) C 6 - C 7 3.44 1.25 0.059 16. BD ( 1) C 7 - C 8 /274. BD*( 1) C 6 - H 28 1.87 1.16 0.042 16. BD ( 1) C 7 - C 8 /277. BD*( 1) C 7 - C 11 2.24 1.20 0.046 16. BD ( 1) C 7 - C 8 /282. BD*( 1) C 11 - H 27 1.41 1.12 0.036 17. BD ( 2) C 7 - C 8 / 90. RY*( 6) C 3 0.75 1.87 0.037 17. BD ( 2) C 7 - C 8 /117. RY*( 3) C 6 1.04 1.85 0.044 17. BD ( 2) C 7 - C 8 /146. RY*( 2) O 9 1.11 1.28 0.037 17. BD ( 2) C 7 - C 8 /158. RY*( 3) C 11 0.55 2.19 0.034 17. BD ( 2) C 7 - C 8 /160. RY*( 5) C 11 0.76 0.84 0.025 17. BD ( 2) C 7 - C 8 /266. BD*( 2) C 3 - C 4 16.62 0.28 0.061 17. BD ( 2) C 7 - C 8 /271. BD*( 2) C 5 - C 6 19.84 0.29 0.069 17. BD ( 2) C 7 - C 8 /276. BD*( 2) C 7 - C 8 1.63 0.28 0.019 17. BD ( 2) C 7 - C 8 /281. BD*( 2) C 11 - N 12 22.41 0.26 0.071 18. BD ( 1) C 7 - C 11 /115. RY*( 1) C 6 1.53 1.96 0.049 18. BD ( 1) C 7 - C 11 /135. RY*( 1) C 8 0.61 1.63 0.028 18. BD ( 1) C 7 - C 11 /136. RY*( 2) C 8 0.80 1.87 0.035 18. BD ( 1) C 7 - C 11 /166. RY*( 1) N 12 1.41 1.89 0.046 18. BD ( 1) C 7 - C 11 /267. BD*( 1) C 3 - C 8 2.41 1.21 0.048 18. BD ( 1) C 7 - C 11 /270. BD*( 1) C 5 - C 6 1.86 1.28 0.044 18. BD ( 1) C 7 - C 11 /273. BD*( 1) C 6 - C 7 2.55 1.23 0.050 18. BD ( 1) C 7 - C 11 /275. BD*( 1) C 7 - C 8 2.41 1.22 0.049 18. BD ( 1) C 7 - C 11 /280. BD*( 1) C 11 - N 12 2.02 1.28 0.046 18. BD ( 1) C 7 - C 11 /283. BD*( 1) N 12 - C 13 4.49 1.13 0.064 19. BD ( 1) C 8 - O 9 /135. RY*( 1) C 8 0.50 1.86 0.027 19. BD ( 1) C 8 - O 9 /265. BD*( 1) C 3 - C 4 1.59 1.48 0.044 19. BD ( 1) C 8 - O 9 /267. BD*( 1) C 3 - C 8 0.73 1.44 0.029 19. BD ( 1) C 8 - O 9 /273. BD*( 1) C 6 - C 7 1.47 1.47 0.042 19. BD ( 1) C 8 - O 9 /275. BD*( 1) C 7 - C 8 1.09 1.46 0.036 20. BD ( 1) O 9 - H 10 /135. RY*( 1) C 8 1.81 1.68 0.049 20. BD ( 1) O 9 - H 10 /267. BD*( 1) C 3 - C 8 5.73 1.26 0.076 20. BD ( 1) O 9 - H 10 /283. BD*( 1) N 12 - C 13 0.63 1.17 0.024 21. BD ( 1) C 11 - N 12 /125. RY*( 1) C 7 1.51 2.13 0.051 21. BD ( 1) C 11 - N 12 /126. RY*( 2) C 7 0.87 2.25 0.040 21. BD ( 1) C 11 - N 12 /156. RY*( 1) C 11 0.57 1.91 0.029 21. BD ( 1) C 11 - N 12 /176. RY*( 1) C 13 1.06 2.08 0.042 21. BD ( 1) C 11 - N 12 /177. RY*( 2) C 13 2.26 1.95 0.059 21. BD ( 1) C 11 - N 12 /273. BD*( 1) C 6 - C 7 1.63 1.44 0.043 21. BD ( 1) C 11 - N 12 /277. BD*( 1) C 7 - C 11 1.65 1.39 0.043 21. BD ( 1) C 11 - N 12 /279. BD*( 1) O 9 - H 10 1.30 1.30 0.037 21. BD ( 1) C 11 - N 12 /282. BD*( 1) C 11 - H 27 0.81 1.31 0.029 21. BD ( 1) C 11 - N 12 /283. BD*( 1) N 12 - C 13 1.81 1.33 0.044 21. BD ( 1) C 11 - N 12 /285. BD*( 1) C 13 - C 18 1.62 1.45 0.043 22. BD ( 2) C 11 - N 12 /179. RY*( 4) C 13 1.60 1.82 0.049 22. BD ( 2) C 11 - N 12 /276. BD*( 2) C 7 - C 8 6.85 0.36 0.048 22. BD ( 2) C 11 - N 12 /286. BD*( 2) C 13 - C 18 13.70 0.36 0.068 23. BD ( 1) C 11 - H 27 /125. RY*( 1) C 7 1.61 1.80 0.048 23. BD ( 1) C 11 - H 27 /167. RY*( 2) N 12 1.47 1.91 0.047 23. BD ( 1) C 11 - H 27 /275. BD*( 1) C 7 - C 8 4.04 1.09 0.060 23. BD ( 1) C 11 - H 27 /280. BD*( 1) C 11 - N 12 0.51 1.15 0.022 24. BD ( 1) N 12 - C 13 /157. RY*( 2) C 11 1.30 2.10 0.047 24. BD ( 1) N 12 - C 13 /226. RY*( 1) C 18 1.10 2.02 0.042 24. BD ( 1) N 12 - C 13 /277. BD*( 1) C 7 - C 11 2.97 1.28 0.055 24. BD ( 1) N 12 - C 13 /280. BD*( 1) C 11 - N 12 1.60 1.38 0.042 24. BD ( 1) N 12 - C 13 /284. BD*( 1) C 13 - C 14 1.51 1.34 0.040 24. BD ( 1) N 12 - C 13 /285. BD*( 1) C 13 - C 18 1.23 1.35 0.036 24. BD ( 1) N 12 - C 13 /287. BD*( 1) C 14 - C 15 1.10 1.37 0.035 24. BD ( 1) N 12 - C 13 /295. BD*( 1) C 17 - C 18 1.67 1.37 0.043 25. BD ( 1) C 13 - C 14 /166. RY*( 1) N 12 0.53 1.90 0.028 25. BD ( 1) C 13 - C 14 /196. RY*( 1) C 15 0.77 1.97 0.035 25. BD ( 1) C 13 - C 14 /197. RY*( 2) C 15 1.58 1.46 0.043 25. BD ( 1) C 13 - C 14 /226. RY*( 1) C 18 0.75 1.94 0.034 25. BD ( 1) C 13 - C 14 /283. BD*( 1) N 12 - C 13 1.26 1.14 0.034 25. BD ( 1) C 13 - C 14 /285. BD*( 1) C 13 - C 18 3.52 1.26 0.059 25. BD ( 1) C 13 - C 14 /287. BD*( 1) C 14 - C 15 2.81 1.29 0.054 25. BD ( 1) C 13 - C 14 /289. BD*( 1) C 14 - H 26 1.07 1.16 0.031 25. BD ( 1) C 13 - C 14 /291. BD*( 1) C 15 - H 25 2.13 1.16 0.044 25. BD ( 1) C 13 - C 14 /297. BD*( 1) C 18 - H 19 1.93 1.17 0.042 26. BD ( 1) C 13 - C 18 /166. RY*( 1) N 12 1.38 1.90 0.046 26. BD ( 1) C 13 - C 18 /187. RY*( 2) C 14 0.94 1.55 0.034 26. BD ( 1) C 13 - C 18 /216. RY*( 1) C 17 0.81 1.97 0.036 26. BD ( 1) C 13 - C 18 /217. RY*( 2) C 17 1.53 1.44 0.042 26. BD ( 1) C 13 - C 18 /280. BD*( 1) C 11 - N 12 2.64 1.30 0.052 26. BD ( 1) C 13 - C 18 /283. BD*( 1) N 12 - C 13 1.24 1.14 0.034 26. BD ( 1) C 13 - C 18 /284. BD*( 1) C 13 - C 14 3.35 1.25 0.058 26. BD ( 1) C 13 - C 18 /289. BD*( 1) C 14 - H 26 2.33 1.15 0.046 26. BD ( 1) C 13 - C 18 /295. BD*( 1) C 17 - C 18 2.42 1.28 0.050 26. BD ( 1) C 13 - C 18 /296. BD*( 1) C 17 - H 20 2.22 1.16 0.045 26. BD ( 1) C 13 - C 18 /297. BD*( 1) C 18 - H 19 1.10 1.16 0.032 27. BD ( 2) C 13 - C 18 /168. RY*( 3) N 12 1.18 1.15 0.036 27. BD ( 2) C 13 - C 18 /190. RY*( 5) C 14 0.96 0.97 0.030 27. BD ( 2) C 13 - C 18 /219. RY*( 4) C 17 1.53 0.99 0.039 27. BD ( 2) C 13 - C 18 /281. BD*( 2) C 11 - N 12 15.33 0.26 0.058 27. BD ( 2) C 13 - C 18 /288. BD*( 2) C 14 - C 15 19.54 0.28 0.067 27. BD ( 2) C 13 - C 18 /293. BD*( 2) C 16 - C 17 19.42 0.29 0.067 28. BD ( 1) C 14 - C 15 /176. RY*( 1) C 13 1.92 1.90 0.054 28. BD ( 1) C 14 - C 15 /206. RY*( 1) C 16 0.78 2.00 0.035 28. BD ( 1) C 14 - C 15 /207. RY*( 2) C 16 1.78 1.66 0.049 28. BD ( 1) C 14 - C 15 /283. BD*( 1) N 12 - C 13 4.38 1.15 0.063 28. BD ( 1) C 14 - C 15 /284. BD*( 1) C 13 - C 14 3.03 1.26 0.055 28. BD ( 1) C 14 - C 15 /289. BD*( 1) C 14 - H 26 1.35 1.16 0.035 28. BD ( 1) C 14 - C 15 /290. BD*( 1) C 15 - C 16 3.05 1.27 0.056 28. BD ( 1) C 14 - C 15 /291. BD*( 1) C 15 - H 25 1.15 1.16 0.033 28. BD ( 1) C 14 - C 15 /294. BD*( 1) C 16 - C 21 3.13 1.12 0.053 29. BD ( 2) C 14 - C 15 /181. RY*( 6) C 13 0.76 1.37 0.031 29. BD ( 2) C 14 - C 15 /286. BD*( 2) C 13 - C 18 18.70 0.29 0.067 29. BD ( 2) C 14 - C 15 /293. BD*( 2) C 16 - C 17 19.10 0.29 0.067 30. BD ( 1) C 14 - H 26 /176. RY*( 1) C 13 0.78 1.73 0.033 30. BD ( 1) C 14 - H 26 /177. RY*( 2) C 13 0.57 1.59 0.027 30. BD ( 1) C 14 - H 26 /196. RY*( 1) C 15 1.17 1.81 0.041 30. BD ( 1) C 14 - H 26 /282. BD*( 1) C 11 - H 27 0.52 0.96 0.020 30. BD ( 1) C 14 - H 26 /284. BD*( 1) C 13 - C 14 0.86 1.09 0.027 30. BD ( 1) C 14 - H 26 /285. BD*( 1) C 13 - C 18 3.78 1.10 0.058 30. BD ( 1) C 14 - H 26 /287. BD*( 1) C 14 - C 15 0.90 1.12 0.028 30. BD ( 1) C 14 - H 26 /290. BD*( 1) C 15 - C 16 3.90 1.10 0.058 31. BD ( 1) C 15 - C 16 /186. RY*( 1) C 14 1.30 1.96 0.045 31. BD ( 1) C 15 - C 16 /187. RY*( 2) C 14 0.87 1.55 0.033 31. BD ( 1) C 15 - C 16 /216. RY*( 1) C 17 0.54 1.97 0.029 31. BD ( 1) C 15 - C 16 /217. RY*( 2) C 17 0.79 1.44 0.030 31. BD ( 1) C 15 - C 16 /238. RY*( 1) C 21 0.89 1.49 0.033 31. BD ( 1) C 15 - C 16 /287. BD*( 1) C 14 - C 15 2.75 1.28 0.053 31. BD ( 1) C 15 - C 16 /289. BD*( 1) C 14 - H 26 2.15 1.15 0.045 31. BD ( 1) C 15 - C 16 /291. BD*( 1) C 15 - H 25 1.09 1.15 0.032 31. BD ( 1) C 15 - C 16 /292. BD*( 1) C 16 - C 17 3.08 1.27 0.056 31. BD ( 1) C 15 - C 16 /294. BD*( 1) C 16 - C 21 1.54 1.11 0.037 31. BD ( 1) C 15 - C 16 /296. BD*( 1) C 17 - H 20 2.37 1.15 0.047 31. BD ( 1) C 15 - C 16 /298. BD*( 1) C 21 - H 22 0.72 1.13 0.026 32. BD ( 1) C 15 - H 25 /186. RY*( 1) C 14 1.08 1.79 0.039 32. BD ( 1) C 15 - H 25 /206. RY*( 1) C 16 1.49 1.83 0.047 32. BD ( 1) C 15 - H 25 /284. BD*( 1) C 13 - C 14 3.96 1.08 0.059 32. BD ( 1) C 15 - H 25 /287. BD*( 1) C 14 - C 15 0.88 1.11 0.028 32. BD ( 1) C 15 - H 25 /290. BD*( 1) C 15 - C 16 0.88 1.09 0.028 32. BD ( 1) C 15 - H 25 /292. BD*( 1) C 16 - C 17 3.81 1.10 0.058 33. BD ( 1) C 16 - C 17 /196. RY*( 1) C 15 0.53 1.97 0.029 33. BD ( 1) C 16 - C 17 /197. RY*( 2) C 15 0.66 1.45 0.028 33. BD ( 1) C 16 - C 17 /227. RY*( 2) C 18 2.20 1.48 0.051 33. BD ( 1) C 16 - C 17 /238. RY*( 1) C 21 0.63 1.49 0.028 33. BD ( 1) C 16 - C 17 /290. BD*( 1) C 15 - C 16 3.14 1.26 0.056 33. BD ( 1) C 16 - C 17 /291. BD*( 1) C 15 - H 25 2.32 1.15 0.046 33. BD ( 1) C 16 - C 17 /294. BD*( 1) C 16 - C 21 1.66 1.11 0.038 33. BD ( 1) C 16 - C 17 /295. BD*( 1) C 17 - C 18 2.76 1.28 0.053 33. BD ( 1) C 16 - C 17 /296. BD*( 1) C 17 - H 20 1.18 1.16 0.033 33. BD ( 1) C 16 - C 17 /297. BD*( 1) C 18 - H 19 2.16 1.16 0.045 34. BD ( 2) C 16 - C 17 /198. RY*( 3) C 15 0.54 2.16 0.033 34. BD ( 2) C 16 - C 17 /199. RY*( 4) C 15 0.84 1.01 0.029 34. BD ( 2) C 16 - C 17 /229. RY*( 4) C 18 1.70 1.16 0.044 34. BD ( 2) C 16 - C 17 /286. BD*( 2) C 13 - C 18 21.72 0.28 0.070 34. BD ( 2) C 16 - C 17 /288. BD*( 2) C 14 - C 15 19.70 0.28 0.067 34. BD ( 2) C 16 - C 17 /299. BD*( 1) C 21 - H 23 2.41 0.68 0.040 34. BD ( 2) C 16 - C 17 /300. BD*( 1) C 21 - H 24 2.41 0.68 0.040 35. BD ( 1) C 16 - C 21 /196. RY*( 1) C 15 1.21 1.90 0.043 35. BD ( 1) C 16 - C 21 /216. RY*( 1) C 17 1.17 1.91 0.042 35. BD ( 1) C 16 - C 21 /287. BD*( 1) C 14 - C 15 2.32 1.21 0.047 35. BD ( 1) C 16 - C 21 /290. BD*( 1) C 15 - C 16 1.88 1.19 0.042 35. BD ( 1) C 16 - C 21 /292. BD*( 1) C 16 - C 17 2.01 1.20 0.044 35. BD ( 1) C 16 - C 21 /295. BD*( 1) C 17 - C 18 2.26 1.21 0.047 35. BD ( 1) C 16 - C 21 /298. BD*( 1) C 21 - H 22 0.51 1.07 0.021 35. BD ( 1) C 16 - C 21 /299. BD*( 1) C 21 - H 23 0.56 1.06 0.022 35. BD ( 1) C 16 - C 21 /300. BD*( 1) C 21 - H 24 0.56 1.06 0.022 36. BD ( 1) C 17 - C 18 /177. RY*( 2) C 13 2.37 1.76 0.058 36. BD ( 1) C 17 - C 18 /206. RY*( 1) C 16 0.91 2.00 0.038 36. BD ( 1) C 17 - C 18 /207. RY*( 2) C 16 1.81 1.66 0.049 36. BD ( 1) C 17 - C 18 /283. BD*( 1) N 12 - C 13 3.29 1.14 0.055 36. BD ( 1) C 17 - C 18 /285. BD*( 1) C 13 - C 18 2.57 1.26 0.051 36. BD ( 1) C 17 - C 18 /292. BD*( 1) C 16 - C 17 3.05 1.27 0.056 36. BD ( 1) C 17 - C 18 /294. BD*( 1) C 16 - C 21 3.37 1.11 0.055 36. BD ( 1) C 17 - C 18 /296. BD*( 1) C 17 - H 20 1.14 1.16 0.033 36. BD ( 1) C 17 - C 18 /297. BD*( 1) C 18 - H 19 1.25 1.17 0.034 37. BD ( 1) C 17 - H 20 /206. RY*( 1) C 16 1.49 1.83 0.047 37. BD ( 1) C 17 - H 20 /226. RY*( 1) C 18 1.00 1.76 0.038 37. BD ( 1) C 17 - H 20 /285. BD*( 1) C 13 - C 18 3.76 1.09 0.057 37. BD ( 1) C 17 - H 20 /290. BD*( 1) C 15 - C 16 3.92 1.09 0.058 37. BD ( 1) C 17 - H 20 /292. BD*( 1) C 16 - C 17 0.98 1.10 0.029 37. BD ( 1) C 17 - H 20 /295. BD*( 1) C 17 - C 18 0.86 1.11 0.028 38. BD ( 1) C 18 - H 19 /176. RY*( 1) C 13 0.75 1.72 0.032 38. BD ( 1) C 18 - H 19 /216. RY*( 1) C 17 1.04 1.80 0.039 38. BD ( 1) C 18 - H 19 /283. BD*( 1) N 12 - C 13 0.61 0.97 0.022 38. BD ( 1) C 18 - H 19 /284. BD*( 1) C 13 - C 14 4.25 1.08 0.061 38. BD ( 1) C 18 - H 19 /285. BD*( 1) C 13 - C 18 0.79 1.09 0.026 38. BD ( 1) C 18 - H 19 /292. BD*( 1) C 16 - C 17 3.79 1.10 0.058 38. BD ( 1) C 18 - H 19 /295. BD*( 1) C 17 - C 18 0.93 1.11 0.029 39. BD ( 1) C 21 - H 22 /207. RY*( 2) C 16 0.71 1.47 0.029 39. BD ( 1) C 21 - H 22 /290. BD*( 1) C 15 - C 16 3.99 1.08 0.059 40. BD ( 1) C 21 - H 23 /208. RY*( 3) C 16 0.82 1.36 0.030 40. BD ( 1) C 21 - H 23 /292. BD*( 1) C 16 - C 17 1.81 1.08 0.040 40. BD ( 1) C 21 - H 23 /293. BD*( 2) C 16 - C 17 3.03 0.54 0.040 41. BD ( 1) C 21 - H 24 /208. RY*( 3) C 16 0.82 1.36 0.030 41. BD ( 1) C 21 - H 24 /292. BD*( 1) C 16 - C 17 1.81 1.08 0.040 41. BD ( 1) C 21 - H 24 /293. BD*( 2) C 16 - C 17 3.03 0.54 0.040 42. CR ( 1) C 1 /260. BD*( 1) C 1 - O 2 0.90 10.43 0.087 42. CR ( 1) C 1 /264. BD*( 1) O 2 - C 3 1.02 10.51 0.093 43. CR ( 1) O 2 / 65. RY*( 1) C 1 0.85 20.14 0.117 43. CR ( 1) O 2 / 85. RY*( 1) C 3 1.55 19.96 0.157 43. CR ( 1) O 2 / 86. RY*( 2) C 3 0.59 20.28 0.098 43. CR ( 1) O 2 /265. BD*( 1) C 3 - C 4 0.68 19.55 0.104 44. CR ( 1) C 3 / 96. RY*( 2) C 4 1.40 10.95 0.110 44. CR ( 1) C 3 /136. RY*( 2) C 8 1.55 11.30 0.118 44. CR ( 1) C 3 /260. BD*( 1) C 1 - O 2 1.02 10.41 0.092 44. CR ( 1) C 3 /264. BD*( 1) O 2 - C 3 1.11 10.49 0.097 44. CR ( 1) C 3 /265. BD*( 1) C 3 - C 4 0.93 10.69 0.089 44. CR ( 1) C 3 /267. BD*( 1) C 3 - C 8 0.59 10.64 0.071 44. CR ( 1) C 3 /268. BD*( 1) C 4 - C 5 0.69 10.68 0.077 44. CR ( 1) C 3 /269. BD*( 1) C 4 - H 30 0.67 10.58 0.075 44. CR ( 1) C 3 /275. BD*( 1) C 7 - C 8 0.88 10.66 0.087 44. CR ( 1) C 3 /278. BD*( 1) C 8 - O 9 0.60 10.52 0.071 45. CR ( 1) C 4 / 85. RY*( 1) C 3 2.15 11.04 0.138 45. CR ( 1) C 4 /106. RY*( 2) C 5 1.62 10.75 0.118 45. CR ( 1) C 4 /264. BD*( 1) O 2 - C 3 1.03 10.43 0.093 45. CR ( 1) C 4 /267. BD*( 1) C 3 - C 8 0.98 10.58 0.092 45. CR ( 1) C 4 /270. BD*( 1) C 5 - C 6 0.70 10.66 0.077 45. CR ( 1) C 4 /272. BD*( 1) C 5 - H 29 0.59 10.53 0.071 46. CR ( 1) C 5 / 96. RY*( 2) C 4 1.25 10.88 0.104 46. CR ( 1) C 5 / 99. RY*( 5) C 4 0.55 11.20 0.070 46. CR ( 1) C 5 /115. RY*( 1) C 6 0.55 11.33 0.071 46. CR ( 1) C 5 /116. RY*( 2) C 6 1.24 10.82 0.103 46. CR ( 1) C 5 /119. RY*( 5) C 6 0.57 11.35 0.072 46. CR ( 1) C 5 /265. BD*( 1) C 3 - C 4 0.81 10.62 0.083 46. CR ( 1) C 5 /269. BD*( 1) C 4 - H 30 0.65 10.51 0.074 46. CR ( 1) C 5 /270. BD*( 1) C 5 - C 6 0.51 10.65 0.066 46. CR ( 1) C 5 /273. BD*( 1) C 6 - C 7 0.84 10.60 0.084 46. CR ( 1) C 5 /274. BD*( 1) C 6 - H 28 0.77 10.51 0.080 47. CR ( 1) C 6 /106. RY*( 2) C 5 1.66 10.75 0.119 47. CR ( 1) C 6 /125. RY*( 1) C 7 1.75 11.29 0.126 47. CR ( 1) C 6 /268. BD*( 1) C 4 - C 5 0.75 10.62 0.080 47. CR ( 1) C 6 /272. BD*( 1) C 5 - H 29 0.72 10.52 0.078 47. CR ( 1) C 6 /275. BD*( 1) C 7 - C 8 0.91 10.59 0.088 47. CR ( 1) C 6 /277. BD*( 1) C 7 - C 11 0.84 10.55 0.085 48. CR ( 1) C 7 /116. RY*( 2) C 6 1.47 10.83 0.113 48. CR ( 1) C 7 /135. RY*( 1) C 8 1.55 11.00 0.117 48. CR ( 1) C 7 /159. RY*( 4) C 11 1.28 11.40 0.108 48. CR ( 1) C 7 /267. BD*( 1) C 3 - C 8 0.82 10.58 0.084 48. CR ( 1) C 7 /270. BD*( 1) C 5 - C 6 0.65 10.66 0.074 48. CR ( 1) C 7 /274. BD*( 1) C 6 - H 28 0.56 10.52 0.068 48. CR ( 1) C 7 /278. BD*( 1) C 8 - O 9 0.82 10.46 0.083 48. CR ( 1) C 7 /280. BD*( 1) C 11 - N 12 0.58 10.66 0.070 49. CR ( 1) C 8 / 86. RY*( 2) C 3 1.17 11.43 0.103 49. CR ( 1) C 8 /125. RY*( 1) C 7 0.69 11.37 0.079 49. CR ( 1) C 8 /126. RY*( 2) C 7 1.04 11.48 0.098 49. CR ( 1) C 8 /264. BD*( 1) O 2 - C 3 0.55 10.50 0.068 49. CR ( 1) C 8 /265. BD*( 1) C 3 - C 4 0.91 10.69 0.089 49. CR ( 1) C 8 /267. BD*( 1) C 3 - C 8 0.57 10.65 0.070 49. CR ( 1) C 8 /273. BD*( 1) C 6 - C 7 0.77 10.68 0.081 49. CR ( 1) C 8 /275. BD*( 1) C 7 - C 8 0.78 10.67 0.082 49. CR ( 1) C 8 /277. BD*( 1) C 7 - C 11 0.83 10.62 0.084 49. CR ( 1) C 8 /278. BD*( 1) C 8 - O 9 0.93 10.53 0.089 49. CR ( 1) C 8 /279. BD*( 1) O 9 - H 10 0.76 10.54 0.081 50. CR ( 1) O 9 /135. RY*( 1) C 8 2.30 19.90 0.191 50. CR ( 1) O 9 /140. RY*( 6) C 8 0.51 20.82 0.092 50. CR ( 1) O 9 /155. RY*( 1) H 10 0.88 19.69 0.117 50. CR ( 1) O 9 /275. BD*( 1) C 7 - C 8 0.62 19.49 0.099 51. CR ( 1) C 11 /126. RY*( 2) C 7 1.21 11.47 0.105 51. CR ( 1) C 11 /167. RY*( 2) N 12 0.93 11.47 0.092 51. CR ( 1) C 11 /273. BD*( 1) C 6 - C 7 0.66 10.67 0.075 51. CR ( 1) C 11 /275. BD*( 1) C 7 - C 8 0.80 10.65 0.083 51. CR ( 1) C 11 /283. BD*( 1) N 12 - C 13 1.71 10.56 0.121 52. CR ( 1) N 12 /156. RY*( 1) C 11 3.02 15.19 0.191 52. CR ( 1) N 12 /176. RY*( 1) C 13 1.12 15.36 0.117 52. CR ( 1) N 12 /177. RY*( 2) C 13 0.99 15.22 0.110 52. CR ( 1) N 12 /277. BD*( 1) C 7 - C 11 0.57 14.66 0.082 52. CR ( 1) N 12 /279. BD*( 1) O 9 - H 10 0.50 14.58 0.078 52. CR ( 1) N 12 /282. BD*( 1) C 11 - H 27 0.59 14.59 0.084 52. CR ( 1) N 12 /284. BD*( 1) C 13 - C 14 0.80 14.72 0.097 53. CR ( 1) C 13 /186. RY*( 1) C 14 0.54 11.36 0.070 53. CR ( 1) C 13 /187. RY*( 2) C 14 0.91 10.95 0.089 53. CR ( 1) C 13 /227. RY*( 2) C 18 1.57 10.87 0.117 53. CR ( 1) C 13 /280. BD*( 1) C 11 - N 12 1.20 10.69 0.101 53. CR ( 1) C 13 /285. BD*( 1) C 13 - C 18 0.69 10.65 0.077 53. CR ( 1) C 13 /287. BD*( 1) C 14 - C 15 0.63 10.68 0.073 53. CR ( 1) C 13 /289. BD*( 1) C 14 - H 26 0.67 10.55 0.075 53. CR ( 1) C 13 /295. BD*( 1) C 17 - C 18 0.69 10.67 0.077 53. CR ( 1) C 13 /297. BD*( 1) C 18 - H 19 0.58 10.56 0.070 54. CR ( 1) C 14 /177. RY*( 2) C 13 2.39 11.12 0.146 54. CR ( 1) C 14 /197. RY*( 2) C 15 1.58 10.81 0.117 54. CR ( 1) C 14 /283. BD*( 1) N 12 - C 13 1.06 10.50 0.095 54. CR ( 1) C 14 /285. BD*( 1) C 13 - C 18 0.78 10.62 0.082 54. CR ( 1) C 14 /290. BD*( 1) C 15 - C 16 0.86 10.62 0.086 54. CR ( 1) C 14 /291. BD*( 1) C 15 - H 25 0.63 10.51 0.073 55. CR ( 1) C 15 /187. RY*( 2) C 14 1.64 10.91 0.119 55. CR ( 1) C 15 /206. RY*( 1) C 16 0.66 11.35 0.077 55. CR ( 1) C 15 /207. RY*( 2) C 16 1.69 11.01 0.122 55. CR ( 1) C 15 /284. BD*( 1) C 13 - C 14 0.85 10.61 0.086 55. CR ( 1) C 15 /289. BD*( 1) C 14 - H 26 0.66 10.51 0.075 55. CR ( 1) C 15 /292. BD*( 1) C 16 - C 17 0.76 10.63 0.081 55. CR ( 1) C 15 /294. BD*( 1) C 16 - C 21 0.87 10.47 0.085 56. CR ( 1) C 16 /197. RY*( 2) C 15 1.35 10.82 0.108 56. CR ( 1) C 16 /217. RY*( 2) C 17 1.41 10.81 0.110 56. CR ( 1) C 16 /240. RY*( 3) C 21 1.19 10.70 0.101 56. CR ( 1) C 16 /287. BD*( 1) C 14 - C 15 0.71 10.65 0.078 56. CR ( 1) C 16 /291. BD*( 1) C 15 - H 25 0.62 10.52 0.072 56. CR ( 1) C 16 /295. BD*( 1) C 17 - C 18 0.72 10.64 0.078 56. CR ( 1) C 16 /296. BD*( 1) C 17 - H 20 0.64 10.52 0.074 57. CR ( 1) C 17 /206. RY*( 1) C 16 0.54 11.35 0.070 57. CR ( 1) C 17 /207. RY*( 2) C 16 1.93 11.01 0.130 57. CR ( 1) C 17 /226. RY*( 1) C 18 0.74 11.29 0.082 57. CR ( 1) C 17 /227. RY*( 2) C 18 1.09 10.83 0.097 57. CR ( 1) C 17 /285. BD*( 1) C 13 - C 18 0.79 10.61 0.082 57. CR ( 1) C 17 /290. BD*( 1) C 15 - C 16 0.79 10.61 0.082 57. CR ( 1) C 17 /294. BD*( 1) C 16 - C 21 0.93 10.46 0.088 57. CR ( 1) C 17 /297. BD*( 1) C 18 - H 19 0.67 10.52 0.075 58. CR ( 1) C 18 /176. RY*( 1) C 13 1.33 11.24 0.109 58. CR ( 1) C 18 /177. RY*( 2) C 13 0.57 11.11 0.071 58. CR ( 1) C 18 /178. RY*( 3) C 13 0.60 11.64 0.075 58. CR ( 1) C 18 /217. RY*( 2) C 17 1.57 10.80 0.116 58. CR ( 1) C 18 /283. BD*( 1) N 12 - C 13 0.70 10.50 0.077 58. CR ( 1) C 18 /284. BD*( 1) C 13 - C 14 0.96 10.60 0.091 58. CR ( 1) C 18 /292. BD*( 1) C 16 - C 17 0.84 10.63 0.085 58. CR ( 1) C 18 /296. BD*( 1) C 17 - H 20 0.65 10.51 0.074 59. CR ( 1) C 21 /206. RY*( 1) C 16 1.13 11.37 0.101 59. CR ( 1) C 21 /290. BD*( 1) C 15 - C 16 0.64 10.63 0.074 59. CR ( 1) C 21 /292. BD*( 1) C 16 - C 17 0.66 10.64 0.075 60. LP ( 1) O 2 / 65. RY*( 1) C 1 2.20 1.71 0.055 60. LP ( 1) O 2 / 85. RY*( 1) C 3 2.26 1.53 0.053 60. LP ( 1) O 2 / 86. RY*( 2) C 3 1.13 1.85 0.041 60. LP ( 1) O 2 / 88. RY*( 4) C 3 0.73 2.23 0.036 60. LP ( 1) O 2 /261. BD*( 1) C 1 - H 31 1.90 1.00 0.039 60. LP ( 1) O 2 /262. BD*( 1) C 1 - H 32 1.28 0.96 0.031 60. LP ( 1) O 2 /263. BD*( 1) C 1 - H 33 1.28 0.96 0.031 60. LP ( 1) O 2 /265. BD*( 1) C 3 - C 4 7.35 1.11 0.081 60. LP ( 1) O 2 /267. BD*( 1) C 3 - C 8 0.86 1.07 0.027 61. LP ( 2) O 2 / 67. RY*( 3) C 1 1.53 2.29 0.055 61. LP ( 2) O 2 / 87. RY*( 3) C 3 2.47 2.26 0.069 61. LP ( 2) O 2 /262. BD*( 1) C 1 - H 32 5.62 0.73 0.059 61. LP ( 2) O 2 /263. BD*( 1) C 1 - H 33 5.62 0.73 0.059 61. LP ( 2) O 2 /266. BD*( 2) C 3 - C 4 30.64 0.33 0.096 62. LP ( 1) O 9 /135. RY*( 1) C 8 3.42 1.50 0.064 62. LP ( 1) O 9 /136. RY*( 2) C 8 0.60 1.74 0.029 62. LP ( 1) O 9 /138. RY*( 4) C 8 0.79 2.56 0.040 62. LP ( 1) O 9 /155. RY*( 1) H 10 1.28 1.30 0.037 62. LP ( 1) O 9 /267. BD*( 1) C 3 - C 8 0.68 1.08 0.024 62. LP ( 1) O 9 /275. BD*( 1) C 7 - C 8 7.69 1.10 0.082 63. LP ( 2) O 9 /137. RY*( 3) C 8 2.31 2.16 0.067 63. LP ( 2) O 9 /141. RY*( 7) C 8 1.00 1.06 0.031 63. LP ( 2) O 9 /276. BD*( 2) C 7 - C 8 38.53 0.32 0.106 64. LP ( 1) N 12 /156. RY*( 1) C 11 3.25 1.38 0.062 64. LP ( 1) N 12 /157. RY*( 2) C 11 1.05 1.67 0.039 64. LP ( 1) N 12 /176. RY*( 1) C 13 1.95 1.54 0.051 64. LP ( 1) N 12 /177. RY*( 2) C 13 0.52 1.41 0.025 64. LP ( 1) N 12 /178. RY*( 3) C 13 0.79 1.94 0.036 64. LP ( 1) N 12 /277. BD*( 1) C 7 - C 11 2.92 0.85 0.046 64. LP ( 1) N 12 /279. BD*( 1) O 9 - H 10 31.21 0.76 0.140 64. LP ( 1) N 12 /282. BD*( 1) C 11 - H 27 11.82 0.78 0.088 64. LP ( 1) N 12 /284. BD*( 1) C 13 - C 14 8.86 0.91 0.082 64. LP ( 1) N 12 /285. BD*( 1) C 13 - C 18 1.67 0.91 0.036 266. BD*( 2) C 3 - C 4 / 89. RY*( 5) C 3 1.52 0.93 0.078 266. BD*( 2) C 3 - C 4 / 98. RY*( 4) C 4 1.57 1.32 0.094 266. BD*( 2) C 3 - C 4 /107. RY*( 3) C 5 0.51 1.06 0.048 271. BD*( 2) C 5 - C 6 /108. RY*( 4) C 5 1.14 1.51 0.094 271. BD*( 2) C 5 - C 6 /118. RY*( 4) C 6 2.10 0.99 0.103 276. BD*( 2) C 7 - C 8 /130. RY*( 6) C 7 0.86 1.61 0.071 276. BD*( 2) C 7 - C 8 /137. RY*( 3) C 8 0.65 1.84 0.066 276. BD*( 2) C 7 - C 8 /141. RY*( 7) C 8 0.68 0.74 0.043 276. BD*( 2) C 7 - C 8 /146. RY*( 2) O 9 0.82 1.00 0.054 276. BD*( 2) C 7 - C 8 /271. BD*( 2) C 5 - C 6 217.99 0.01 0.077 281. BD*( 2) C 11 - N 12 /158. RY*( 3) C 11 0.62 1.93 0.092 281. BD*( 2) C 11 - N 12 /160. RY*( 5) C 11 1.93 0.58 0.090 281. BD*( 2) C 11 - N 12 /169. RY*( 4) N 12 0.61 1.88 0.091 281. BD*( 2) C 11 - N 12 /276. BD*( 2) C 7 - C 8 122.10 0.02 0.074 281. BD*( 2) C 11 - N 12 /286. BD*( 2) C 13 - C 18 48.72 0.02 0.056 281. BD*( 2) C 11 - N 12 /288. BD*( 2) C 14 - C 15 1.10 0.02 0.009 286. BD*( 2) C 13 - C 18 /181. RY*( 6) C 13 1.07 1.08 0.070 286. BD*( 2) C 13 - C 18 /219. RY*( 4) C 17 0.57 0.71 0.041 286. BD*( 2) C 13 - C 18 /228. RY*( 3) C 18 0.96 1.65 0.082 286. BD*( 2) C 13 - C 18 /229. RY*( 4) C 18 0.83 0.89 0.056 288. BD*( 2) C 14 - C 15 /190. RY*( 5) C 14 2.40 0.69 0.092 288. BD*( 2) C 14 - C 15 /199. RY*( 4) C 15 2.40 0.73 0.095 293. BD*( 2) C 16 - C 17 /218. RY*( 3) C 17 0.50 1.87 0.066 293. BD*( 2) C 16 - C 17 /219. RY*( 4) C 17 1.77 0.70 0.076 293. BD*( 2) C 16 - C 17 /229. RY*( 4) C 18 0.54 0.88 0.047 293. BD*( 2) C 16 - C 17 /299. BD*( 1) C 21 - H 23 0.96 0.40 0.042 293. BD*( 2) C 16 - C 17 /300. BD*( 1) C 21 - H 24 0.96 0.40 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C15H15NO2) 1. BD ( 1) C 1 - O 2 1.99239 -0.81092 267(v),85(v),86(v) 2. BD ( 1) C 1 - H 31 1.99073 -0.52103 264(v),75(v) 3. BD ( 1) C 1 - H 32 1.99561 -0.52450 76(v) 4. BD ( 1) C 1 - H 33 1.99561 -0.52450 76(v) 5. BD ( 1) O 2 - C 3 1.99062 -0.88368 275(v),66(v),268(v),265(g) 261(v),135(v) 6. BD ( 1) C 3 - C 4 1.98039 -0.70625 267(g),268(g),278(v),272(v) 135(v),106(v),269(g),105(v) 7. BD ( 2) C 3 - C 4 1.70515 -0.25337 276(v),271(v),107(v),76(v) 141(v) 8. BD ( 1) C 3 - C 8 1.97211 -0.68879 265(g),277(v),260(v),275(g) 269(v),125(v),279(v),96(v) 75(v),145(v) 9. BD ( 1) C 4 - C 5 1.97543 -0.67602 264(v),265(g),270(g),274(v) 86(v),116(v),269(g),272(g) 10. BD ( 1) C 4 - H 30 1.97814 -0.52167 267(v),270(v),105(v),265(g) 268(g),86(v),264(v),85(v) 11. BD ( 1) C 5 - C 6 1.98052 -0.69194 277(v),273(g),268(g),269(v) 126(v),274(g),272(g),96(v) 95(v),125(v) 12. BD ( 2) C 5 - C 6 1.74129 -0.24351 266(v),276(v),97(v),127(v) 13. BD ( 1) C 5 - H 29 1.98181 -0.51251 273(v),265(v),270(g),115(v) 95(v),268(g) 14. BD ( 1) C 6 - C 7 1.97228 -0.67410 278(v),275(g),270(g),272(v) 277(g),280(v),106(v),136(v) 274(g),156(v),105(v),157(v) 15. BD ( 1) C 6 - H 28 1.98092 -0.51602 275(v),268(v),126(v),105(v) 270(g),273(g) 16. BD ( 1) C 7 - C 8 1.97403 -0.69064 273(g),264(v),267(g),277(g) 85(v),274(v),282(v),156(v) 115(v) 17. BD ( 2) C 7 - C 8 1.60971 -0.24349 281(v),271(v),266(v),276(g) 146(v),117(v),160(v),90(v) 158(v) 18. BD ( 1) C 7 - C 11 1.97435 -0.67044 283(v),273(g),275(g),267(v) 280(g),270(v),115(v),166(v) 136(v),135(v) 19. BD ( 1) C 8 - O 9 1.99416 -0.90358 265(v),273(v),275(g),267(g) 135(g) 20. BD ( 1) O 9 - H 10 1.98444 -0.71864 267(v),135(v),283(r) 21. BD ( 1) C 11 - N 12 1.98777 -0.87759 177(v),283(g),277(g),273(v) 285(v),125(v),279(r),176(v) 126(v),282(g),156(g) 22. BD ( 2) C 11 - N 12 1.90178 -0.32262 286(v),276(v),179(v) 23. BD ( 1) C 11 - H 27 1.98593 -0.54136 275(v),125(v),167(v),280(g) 24. BD ( 1) N 12 - C 13 1.98364 -0.77134 277(v),295(v),280(g),284(g) 157(v),285(g),226(v),287(v) 25. BD ( 1) C 13 - C 14 1.97749 -0.68845 285(g),287(g),291(v),297(v) 197(v),283(g),289(g),196(v) 226(v),166(v) 26. BD ( 1) C 13 - C 18 1.97547 -0.68233 284(g),280(v),295(g),289(v) 296(v),217(v),166(v),283(g) 297(g),187(v),216(v) 27. BD ( 2) C 13 - C 18 1.62642 -0.24054 288(v),293(v),281(v),219(v) 168(v),190(v) 28. BD ( 1) C 14 - C 15 1.97722 -0.69116 283(v),294(v),290(g),284(g) 176(v),207(v),289(g),291(g) 206(v) 29. BD ( 2) C 14 - C 15 1.70474 -0.24683 293(v),286(v),181(v) 30. BD ( 1) C 14 - H 26 1.97989 -0.52298 290(v),285(v),196(v),287(g) 284(g),176(v),177(v),282(r) 31. BD ( 1) C 15 - C 16 1.97590 -0.68138 292(g),287(g),296(v),289(v) 294(g),186(v),291(g),238(v) 187(v),217(v),298(v),216(v) 32. BD ( 1) C 15 - H 25 1.98201 -0.51522 284(v),292(v),206(v),186(v) 287(g),290(g) 33. BD ( 1) C 16 - C 17 1.97641 -0.68438 290(g),295(g),291(v),227(v) 297(v),294(g),296(g),197(v) 238(v),196(v) 34. BD ( 2) C 16 - C 17 1.64896 -0.23841 286(v),288(v),299(v),300(v) 229(v),199(v),198(v) 35. BD ( 1) C 16 - C 21 1.98437 -0.61663 287(v),295(v),292(g),290(g) 196(v),216(v),299(g),300(g) 298(g) 36. BD ( 1) C 17 - C 18 1.97862 -0.68632 294(v),283(v),292(g),285(g) 177(v),207(v),297(g),296(g) 206(v) 37. BD ( 1) C 17 - H 20 1.98193 -0.51328 290(v),285(v),206(v),226(v) 292(g),295(g) 38. BD ( 1) C 18 - H 19 1.98063 -0.51161 284(v),292(v),216(v),295(g) 285(g),176(v),283(v) 39. BD ( 1) C 21 - H 22 1.99107 -0.49961 290(v),207(v) 40. BD ( 1) C 21 - H 23 1.98132 -0.49714 293(v),292(v),208(v) 41. BD ( 1) C 21 - H 24 1.98132 -0.49714 293(v),292(v),208(v) 42. CR ( 1) C 1 1.99943 -10.12795 264(v),260(g) 43. CR ( 1) O 2 1.99974 -18.96518 85(v),65(v),265(v),86(v) 44. CR ( 1) C 3 1.99877 -10.10772 136(v),96(v),264(g),260(v) 265(g),275(v),268(v),269(v) 278(v),267(g) 45. CR ( 1) C 4 1.99905 -10.04483 85(v),106(v),264(v),267(v) 270(v),272(v) 46. CR ( 1) C 5 1.99910 -10.03736 96(v),116(v),273(v),265(v) 274(v),269(v),119(v),115(v) 99(v),270(g) 47. CR ( 1) C 6 1.99907 -10.03968 125(v),106(v),275(v),277(v) 268(v),272(v) 48. CR ( 1) C 7 1.99897 -10.04545 135(v),116(v),159(v),267(v) 278(v),270(v),280(v),274(v) 49. CR ( 1) C 8 1.99880 -10.11401 86(v),126(v),278(g),265(v) 277(v),279(v),275(g),273(v) 125(v),267(g),264(v) 50. CR ( 1) O 9 1.99978 -18.93920 135(v),155(v),275(v),140(v) 51. CR ( 1) C 11 1.99925 -10.10099 283(v),126(v),167(v),275(v) 273(v) 52. CR ( 1) N 12 1.99933 -14.15252 156(v),176(v),177(v),284(v) 282(v),277(v),279(r) 53. CR ( 1) C 13 1.99895 -10.07881 227(v),280(v),187(v),285(g) 295(v),289(v),287(v),297(v) 186(v) 54. CR ( 1) C 14 1.99903 -10.04458 177(v),197(v),283(v),290(v) 285(v),291(v) 55. CR ( 1) C 15 1.99904 -10.04143 207(v),187(v),294(v),284(v) 292(v),289(v),206(v) 56. CR ( 1) C 16 1.99903 -10.04967 217(v),197(v),240(v),295(v) 287(v),296(v),291(v) 57. CR ( 1) C 17 1.99903 -10.03862 207(v),227(v),294(v),285(v) 290(v),226(v),297(v),206(v) 58. CR ( 1) C 18 1.99905 -10.03912 217(v),176(v),284(v),292(v) 283(v),296(v),178(v),177(v) 59. CR ( 1) C 21 1.99939 -10.05398 206(v),292(v),290(v) 60. LP ( 1) O 2 1.96293 -0.53374 265(v),85(v),65(v),261(v) 262(v),263(v),86(v),267(v) 88(v) 61. LP ( 2) O 2 1.83919 -0.29711 266(v),262(v),263(v),87(v) 67(v) 62. LP ( 1) O 9 1.97337 -0.54505 275(v),135(v),155(v),138(v) 267(v),136(v) 63. LP ( 2) O 9 1.80116 -0.28733 276(v),137(v),141(v) 64. LP ( 1) N 12 1.85821 -0.34092 279(r),282(v),284(v),156(v) 277(v),176(v),285(v),157(v) 178(v),177(v) 65. RY*( 1) C 1 0.00233 1.17575 66. RY*( 2) C 1 0.00164 0.76085 67. RY*( 3) C 1 0.00153 1.99312 68. RY*( 4) C 1 0.00040 1.67631 69. RY*( 5) C 1 0.00025 0.62466 70. RY*( 6) C 1 0.00003 2.03110 71. RY*( 7) C 1 0.00000 1.91363 72. RY*( 8) C 1 0.00000 1.12328 73. RY*( 9) C 1 0.00000 4.05909 74. RY*( 10) C 1 0.00000 2.11073 75. RY*( 1) O 2 0.00296 1.16866 76. RY*( 2) O 2 0.00273 1.06887 77. RY*( 3) O 2 0.00067 1.72709 78. RY*( 4) O 2 0.00023 2.00921 79. RY*( 5) O 2 0.00019 2.20337 80. RY*( 6) O 2 0.00006 3.55836 81. RY*( 7) O 2 0.00007 2.36324 82. RY*( 8) O 2 0.00001 2.50276 83. RY*( 9) O 2 0.00001 1.90345 84. RY*( 10) O 2 0.00001 2.26776 85. RY*( 1) C 3 0.00761 0.99395 86. RY*( 2) C 3 0.00422 1.31969 87. RY*( 3) C 3 0.00237 1.95961 88. RY*( 4) C 3 0.00152 1.69463 89. RY*( 5) C 3 0.00069 0.96387 90. RY*( 6) C 3 0.00053 1.63060 91. RY*( 7) C 3 0.00029 1.93726 92. RY*( 8) C 3 0.00019 2.25311 93. RY*( 9) C 3 0.00009 3.92815 94. RY*( 10) C 3 0.00003 2.39170 95. RY*( 1) C 4 0.00361 1.29257 96. RY*( 2) C 4 0.00266 0.84439 97. RY*( 3) C 4 0.00091 1.25097 98. RY*( 4) C 4 0.00053 1.35847 99. RY*( 5) C 4 0.00037 1.16413 100. RY*( 6) C 4 0.00007 2.39153 101. RY*( 7) C 4 0.00004 3.68884 102. RY*( 8) C 4 0.00003 1.78268 103. RY*( 9) C 4 0.00004 2.23419 104. RY*( 10) C 4 0.00001 2.78053 105. RY*( 1) C 5 0.00480 1.28196 106. RY*( 2) C 5 0.00312 0.70876 107. RY*( 3) C 5 0.00074 1.09766 108. RY*( 4) C 5 0.00060 1.55670 109. RY*( 5) C 5 0.00027 1.35218 110. RY*( 6) C 5 0.00009 2.38883 111. RY*( 7) C 5 0.00004 3.13334 112. RY*( 8) C 5 0.00001 2.26364 113. RY*( 9) C 5 0.00000 1.73779 114. RY*( 10) C 5 0.00001 3.04633 115. RY*( 1) C 6 0.00469 1.29294 116. RY*( 2) C 6 0.00257 0.78250 117. RY*( 3) C 6 0.00077 1.60367 118. RY*( 4) C 6 0.00063 1.03264 119. RY*( 5) C 6 0.00023 1.31250 120. RY*( 6) C 6 0.00007 2.33951 121. RY*( 7) C 6 0.00004 3.33868 122. RY*( 8) C 6 0.00001 1.75814 123. RY*( 9) C 6 0.00002 2.27159 124. RY*( 10) C 6 0.00001 2.98439 125. RY*( 1) C 7 0.00646 1.25521 126. RY*( 2) C 7 0.00445 1.36968 127. RY*( 3) C 7 0.00090 1.13367 128. RY*( 4) C 7 0.00063 1.76301 129. RY*( 5) C 7 0.00054 1.22679 130. RY*( 6) C 7 0.00028 1.64673 131. RY*( 7) C 7 0.00014 2.77780 132. RY*( 8) C 7 0.00010 2.57800 133. RY*( 9) C 7 0.00004 3.34178 134. RY*( 10) C 7 0.00001 2.60084 135. RY*( 1) C 8 0.00829 0.95841 136. RY*( 2) C 8 0.00359 1.19571 137. RY*( 3) C 8 0.00283 1.87745 138. RY*( 4) C 8 0.00160 2.01828 139. RY*( 5) C 8 0.00064 1.88707 140. RY*( 6) C 8 0.00055 1.87760 141. RY*( 7) C 8 0.00031 0.77670 142. RY*( 8) C 8 0.00021 2.16009 143. RY*( 9) C 8 0.00010 3.94905 144. RY*( 10) C 8 0.00002 2.41017 145. RY*( 1) O 9 0.00169 1.27037 146. RY*( 2) O 9 0.00167 1.03160 147. RY*( 3) O 9 0.00027 1.89257 148. RY*( 4) O 9 0.00016 1.48270 149. RY*( 5) O 9 0.00004 3.65623 150. RY*( 6) O 9 0.00003 1.76859 151. RY*( 7) O 9 0.00003 2.35213 152. RY*( 8) O 9 0.00001 2.87411 153. RY*( 9) O 9 0.00001 1.96394 154. RY*( 10) O 9 0.00001 2.31600 155. RY*( 1) H 10 0.00554 0.75062 156. RY*( 1) C 11 0.00480 1.03570 157. RY*( 2) C 11 0.00432 1.32570 158. RY*( 3) C 11 0.00134 1.94671 159. RY*( 4) C 11 0.00133 1.35138 160. RY*( 5) C 11 0.00065 0.59921 161. RY*( 6) C 11 0.00021 1.96622 162. RY*( 7) C 11 0.00010 2.42627 163. RY*( 8) C 11 0.00004 3.55509 164. RY*( 9) C 11 0.00001 1.79113 165. RY*( 10) C 11 0.00001 2.29742 166. RY*( 1) N 12 0.00492 1.21650 167. RY*( 2) N 12 0.00203 1.37083 168. RY*( 3) N 12 0.00126 0.91247 169. RY*( 4) N 12 0.00052 1.89370 170. RY*( 5) N 12 0.00027 2.13848 171. RY*( 6) N 12 0.00017 2.28951 172. RY*( 7) N 12 0.00004 3.53487 173. RY*( 8) N 12 0.00004 2.22507 174. RY*( 9) N 12 0.00002 1.85852 175. RY*( 10) N 12 0.00002 2.75709 176. RY*( 1) C 13 0.00713 1.20408 177. RY*( 2) C 13 0.00605 1.07093 178. RY*( 3) C 13 0.00152 1.60405 179. RY*( 4) C 13 0.00143 1.49359 180. RY*( 5) C 13 0.00066 1.91239 181. RY*( 6) C 13 0.00038 1.12412 182. RY*( 7) C 13 0.00027 2.03345 183. RY*( 8) C 13 0.00011 2.28602 184. RY*( 9) C 13 0.00007 3.78413 185. RY*( 10) C 13 0.00001 2.58084 186. RY*( 1) C 14 0.00395 1.27702 187. RY*( 2) C 14 0.00245 0.86653 188. RY*( 3) C 14 0.00062 1.92634 189. RY*( 4) C 14 0.00044 1.15130 190. RY*( 5) C 14 0.00042 0.73190 191. RY*( 6) C 14 0.00009 2.46353 192. RY*( 7) C 14 0.00004 3.73269 193. RY*( 8) C 14 0.00004 2.24937 194. RY*( 9) C 14 0.00001 1.72334 195. RY*( 10) C 14 0.00001 2.64960 196. RY*( 1) C 15 0.00489 1.28316 197. RY*( 2) C 15 0.00275 0.77021 198. RY*( 3) C 15 0.00065 1.91914 199. RY*( 4) C 15 0.00037 0.77134 200. RY*( 5) C 15 0.00034 1.14449 201. RY*( 6) C 15 0.00009 2.35357 202. RY*( 7) C 15 0.00004 3.49683 203. RY*( 8) C 15 0.00003 2.33414 204. RY*( 9) C 15 0.00001 1.69921 205. RY*( 10) C 15 0.00001 2.84471 206. RY*( 1) C 16 0.00491 1.31329 207. RY*( 2) C 16 0.00379 0.96981 208. RY*( 3) C 16 0.00179 0.86666 209. RY*( 4) C 16 0.00062 1.91501 210. RY*( 5) C 16 0.00031 1.50915 211. RY*( 6) C 16 0.00021 1.90007 212. RY*( 7) C 16 0.00017 1.75118 213. RY*( 8) C 16 0.00007 3.05556 214. RY*( 9) C 16 0.00005 3.02280 215. RY*( 10) C 16 0.00001 2.76377 216. RY*( 1) C 17 0.00470 1.29122 217. RY*( 2) C 17 0.00257 0.76093 218. RY*( 3) C 17 0.00064 1.91108 219. RY*( 4) C 17 0.00039 0.74908 220. RY*( 5) C 17 0.00025 1.17029 221. RY*( 6) C 17 0.00009 2.37266 222. RY*( 7) C 17 0.00004 3.59126 223. RY*( 8) C 17 0.00002 2.17770 224. RY*( 9) C 17 0.00001 1.72987 225. RY*( 10) C 17 0.00001 2.87480 226. RY*( 1) C 18 0.00513 1.24712 227. RY*( 2) C 18 0.00321 0.79562 228. RY*( 3) C 18 0.00066 1.69361 229. RY*( 4) C 18 0.00051 0.92476 230. RY*( 5) C 18 0.00039 1.14224 231. RY*( 6) C 18 0.00010 2.33730 232. RY*( 7) C 18 0.00005 3.45352 233. RY*( 8) C 18 0.00002 1.77044 234. RY*( 9) C 18 0.00003 2.53874 235. RY*( 10) C 18 0.00001 2.79185 236. RY*( 1) H 19 0.00137 0.59479 237. RY*( 1) H 20 0.00100 0.57946 238. RY*( 1) C 21 0.00267 0.80560 239. RY*( 2) C 21 0.00060 1.53612 240. RY*( 3) C 21 0.00039 0.65244 241. RY*( 4) C 21 0.00003 1.19004 242. RY*( 5) C 21 0.00001 1.21541 243. RY*( 6) C 21 0.00002 2.20077 244. RY*( 7) C 21 0.00001 1.85227 245. RY*( 8) C 21 0.00001 4.17016 246. RY*( 9) C 21 0.00000 2.00258 247. RY*( 10) C 21 0.00001 2.09275 248. RY*( 1) H 22 0.00082 0.65673 249. RY*( 1) H 23 0.00095 0.64781 250. RY*( 1) H 24 0.00095 0.64781 251. RY*( 1) H 25 0.00106 0.56923 252. RY*( 1) H 26 0.00102 0.63350 253. RY*( 1) H 27 0.00249 0.67027 254. RY*( 1) H 28 0.00108 0.58534 255. RY*( 1) H 29 0.00079 0.56832 256. RY*( 1) H 30 0.00086 0.63373 257. RY*( 1) H 31 0.00053 0.59978 258. RY*( 1) H 32 0.00194 0.65138 259. RY*( 1) H 33 0.00194 0.65138 260. BD*( 1) C 1 - O 2 0.00760 0.30127 261. BD*( 1) C 1 - H 31 0.00807 0.46148 262. BD*( 1) C 1 - H 32 0.02079 0.43108 263. BD*( 1) C 1 - H 33 0.02079 0.43108 264. BD*( 1) O 2 - C 3 0.02560 0.38512 265. BD*( 1) C 3 - C 4 0.02480 0.58051 266. BD*( 2) C 3 - C 4 0.37081 0.03728 276(v),271(v),98(g),89(g) 107(v) 267. BD*( 1) C 3 - C 8 0.03455 0.53696 268. BD*( 1) C 4 - C 5 0.01474 0.57553 269. BD*( 1) C 4 - H 30 0.01232 0.47458 270. BD*( 1) C 5 - C 6 0.01353 0.61321 271. BD*( 2) C 5 - C 6 0.31169 0.04668 266(v),276(v),118(g),108(g) 272. BD*( 1) C 5 - H 29 0.01204 0.48167 273. BD*( 1) C 6 - C 7 0.01952 0.56434 274. BD*( 1) C 6 - H 28 0.01340 0.47127 275. BD*( 1) C 7 - C 8 0.03334 0.55183 276. BD*( 2) C 7 - C 8 0.44198 0.03393 266(v),271(v),281(v),130(g) 146(v),141(g),137(g) 277. BD*( 1) C 7 - C 11 0.02569 0.50767 278. BD*( 1) C 8 - O 9 0.01504 0.41116 279. BD*( 1) O 9 - H 10 0.07735 0.42288 280. BD*( 1) C 11 - N 12 0.01027 0.61286 281. BD*( 2) C 11 - N 12 0.22314 0.01520 276(v),286(v),160(g),158(g) 169(g) 282. BD*( 1) C 11 - H 27 0.03571 0.43412 283. BD*( 1) N 12 - C 13 0.02843 0.45604 284. BD*( 1) C 13 - C 14 0.03130 0.56472 285. BD*( 1) C 13 - C 18 0.02213 0.57369 286. BD*( 2) C 13 - C 18 0.37661 0.03939 288(v),293(v),281(v),181(g) 228(g),229(g),219(v) 287. BD*( 1) C 14 - C 15 0.01310 0.59765 288. BD*( 2) C 14 - C 15 0.31036 0.03914 286(v),293(v),190(g),199(g) 281(r) 289. BD*( 1) C 14 - H 26 0.01386 0.47022 290. BD*( 1) C 15 - C 16 0.02315 0.57587 291. BD*( 1) C 15 - H 25 0.01291 0.46963 292. BD*( 1) C 16 - C 17 0.02212 0.58761 293. BD*( 2) C 16 - C 17 0.33993 0.04532 286(v),288(v),219(g),299(v) 300(v),229(v),218(g) 294. BD*( 1) C 16 - C 21 0.01523 0.42387 295. BD*( 1) C 17 - C 18 0.01299 0.59390 296. BD*( 1) C 17 - H 20 0.01296 0.47342 297. BD*( 1) C 18 - H 19 0.01215 0.48035 298. BD*( 1) C 21 - H 22 0.00413 0.45101 299. BD*( 1) C 21 - H 23 0.00826 0.44495 300. BD*( 1) C 21 - H 24 0.00826 0.44495 ------------------------------- Total Lewis 124.75225 ( 97.4627%) Valence non-Lewis 3.04068 ( 2.3755%) Rydberg non-Lewis 0.20707 ( 0.1618%) ------------------------------- Total unit 1 128.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\22-Jan-20 24\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C15H15O2N E-imine o-vanilin p-toluidine conformer 1\\0,1\C\O,1,1.41 6252579\C,2,1.362516902,1,117.8895534\C,3,1.391086531,2,125.3687527,1, 0.,0\C,4,1.407295275,3,120.8316347,2,180.,0\C,5,1.380157473,4,119.9667 893,3,0.,0\C,6,1.414332889,5,120.5764254,4,0.,0\C,3,1.41982195,4,119.7 48071,5,0.,0\O,8,1.338902885,3,118.0453737,4,180.,0\H,9,1.000293894,8, 106.4396627,3,180.,0\C,7,1.449945865,8,120.9739458,3,180.,0\N,11,1.293 452766,7,122.4639109,8,0.,0\C,12,1.408626753,11,123.5402243,7,180.,0\C ,13,1.408199764,12,125.5964028,11,0.,0\C,14,1.389559713,13,120.4434073 ,12,180.,0\C,15,1.404495949,14,121.6479731,13,0.,0\C,16,1.398879571,15 ,117.6494777,14,0.,0\C,17,1.393042322,16,121.1699602,15,0.,0\H,18,1.08 6096014,17,120.5748137,16,180.,0\H,17,1.087481789,16,119.5034271,15,18 0.,0\C,16,1.510163204,15,120.7857898,14,180.,0\H,21,1.094418997,16,111 .394787,15,180.,0\H,21,1.09735612,16,111.4437095,15,-59.69220971,0\H,2 1,1.09735612,16,111.4437095,15,59.69220971,0\H,15,1.088168172,14,119.0 570743,13,180.,0\H,14,1.085731201,13,120.7914326,18,180.,0\H,11,1.0966 9227,7,115.423819,8,180.,0\H,6,1.087292652,7,118.791285,8,180.,0\H,5,1 .085703101,6,120.6155765,7,180.,0\H,4,1.084193086,3,119.9780332,8,180. ,0\H,1,1.091512514,2,105.8551057,3,180.,0\H,1,1.098768333,2,111.670098 8,3,-61.19074991,0\H,1,1.098768333,2,111.6700988,3,61.19074991,0\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-785.8170569\RMSD=8.452e-09\Dipole= 0.7496703,0.,0.1514715\Quadrupole=-3.1986621,-10.9960851,14.1947472,0. ,-1.3189813,0.\PG=CS [SG(C15H11N1O2),X(H4)]\\@ The archive entry for this job was punched. MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 1 minutes 44.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 44.9 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 22 13:51:55 2024.