Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chloroform_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3705.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 3707. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chloroform_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chl oroform) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chloroform_UV -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75926 -1.78863 2.57333 F -3.57481 -1.11791 1.75176 F -7.05255 -1.12286 -1.4054 O -0.88203 0.26205 -1.28857 N -2.1115 2.06364 0.70209 N 1.54888 -1.02512 0.24374 N -1.79131 2.76698 -0.42014 N -3.43889 3.81636 0.72227 N 8.65758 1.01907 -1.64928 C -1.57087 -0.22184 -0.15142 C -0.89444 -1.58116 0.25738 C -1.43224 0.80949 1.0047 C -3.05771 -0.46788 -0.48033 C -0.81648 -2.55148 -0.93575 C 0.47724 -1.40829 0.87047 C -3.98647 -0.89973 0.47162 C -3.54865 -0.27046 -1.77706 C 2.66238 -0.99669 1.06653 C -5.32729 -1.12711 0.19573 C -4.88692 -0.48509 -2.10641 C -3.09468 2.70612 1.36292 C 2.42163 -1.37929 2.36492 C -5.7545 -0.90999 -1.10874 C 3.95649 -0.57211 0.50194 C -2.61835 3.80319 -0.36078 C 5.14122 -0.6017 1.2603 C 4.02072 -0.12265 -0.82922 C 6.34949 -0.19392 0.71318 C 5.22455 0.28705 -1.38726 C 6.40054 0.25514 -0.61869 C 7.64524 0.67637 -1.18752 H -1.53684 -2.02109 1.02486 H -0.37216 1.02228 1.15666 H -1.85802 0.42483 1.93045 H -0.16409 -2.14855 -1.71127 H -1.80831 -2.72058 -1.36188 H -0.41555 -3.51411 -0.60729 H -1.06316 1.22097 -1.35716 H -2.85096 0.05313 -2.53971 H -6.00748 -1.45989 0.96997 H -5.25477 -0.32889 -3.11386 H -3.51533 2.33938 2.28843 H 3.11059 -1.4401 3.1942 H -2.62173 4.57051 -1.12239 H 5.12591 -0.9505 2.28708 H 3.11125 -0.0985 -1.41716 H 7.2557 -0.22241 1.30812 H 5.26097 0.63279 -2.41456 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788632 2.573327 2 9 0 -3.574814 -1.117912 1.751764 3 9 0 -7.052549 -1.122864 -1.405401 4 8 0 -0.882030 0.262052 -1.288570 5 7 0 -2.111498 2.063638 0.702085 6 7 0 1.548880 -1.025124 0.243737 7 7 0 -1.791308 2.766975 -0.420144 8 7 0 -3.438889 3.816359 0.722266 9 7 0 8.657580 1.019072 -1.649277 10 6 0 -1.570865 -0.221844 -0.151416 11 6 0 -0.894437 -1.581162 0.257380 12 6 0 -1.432235 0.809485 1.004702 13 6 0 -3.057710 -0.467876 -0.480328 14 6 0 -0.816476 -2.551479 -0.935747 15 6 0 0.477237 -1.408288 0.870470 16 6 0 -3.986465 -0.899726 0.471617 17 6 0 -3.548646 -0.270462 -1.777058 18 6 0 2.662381 -0.996690 1.066527 19 6 0 -5.327289 -1.127105 0.195726 20 6 0 -4.886923 -0.485094 -2.106414 21 6 0 -3.094679 2.706123 1.362916 22 6 0 2.421633 -1.379287 2.364922 23 6 0 -5.754505 -0.909985 -1.108739 24 6 0 3.956493 -0.572111 0.501942 25 6 0 -2.618351 3.803193 -0.360781 26 6 0 5.141223 -0.601699 1.260304 27 6 0 4.020720 -0.122651 -0.829224 28 6 0 6.349491 -0.193920 0.713184 29 6 0 5.224547 0.287046 -1.387258 30 6 0 6.400543 0.255144 -0.618691 31 6 0 7.645238 0.676373 -1.187524 32 1 0 -1.536839 -2.021093 1.024856 33 1 0 -0.372158 1.022284 1.156656 34 1 0 -1.858022 0.424833 1.930451 35 1 0 -0.164094 -2.148552 -1.711266 36 1 0 -1.808308 -2.720584 -1.361880 37 1 0 -0.415545 -3.514112 -0.607294 38 1 0 -1.063159 1.220971 -1.357163 39 1 0 -2.850962 0.053128 -2.539709 40 1 0 -6.007481 -1.459886 0.969973 41 1 0 -5.254768 -0.328886 -3.113860 42 1 0 -3.515328 2.339377 2.288434 43 1 0 3.110588 -1.440099 3.194196 44 1 0 -2.621729 4.570505 -1.122394 45 1 0 5.125915 -0.950503 2.287082 46 1 0 3.111255 -0.098495 -1.417156 47 1 0 7.255696 -0.222406 1.308117 48 1 0 5.260974 0.632785 -2.414564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670481 4.289408 6.325104 0.000000 5 N 5.155850 3.655869 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148668 4.811330 7 N 6.018291 4.794833 6.616815 2.802782 1.362572 8 N 7.243399 5.042358 6.479308 4.818100 2.198728 9 N 9.386001 12.874985 15.857349 9.576395 11.072175 10 C 3.912613 2.905313 5.695013 1.414839 2.498835 11 C 2.853309 3.103579 6.395094 2.405733 3.868277 12 C 3.743455 2.977181 6.413306 2.421055 1.458038 13 C 5.063446 2.381633 4.152530 2.433030 2.949912 14 C 3.921541 4.109289 6.414836 2.836325 5.065460 15 C 1.767462 4.156936 7.871387 3.049442 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514277 17 C 6.307833 3.629248 3.625197 2.762794 3.695885 18 C 2.553327 6.275894 10.025279 4.437766 5.682284 19 C 6.567854 2.343610 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363917 4.155269 4.699647 21 C 6.043242 3.873626 6.163559 4.230801 1.347638 22 C 1.724666 6.033379 10.200059 5.191935 5.930264 23 C 7.533843 3.602328 1.348423 5.014681 5.039148 24 C 3.999106 7.653792 11.186612 5.226190 6.618742 25 C 7.161408 5.440123 6.709648 4.051578 2.100627 26 C 4.725931 8.745131 12.492625 6.597151 7.747102 27 C 4.998995 8.083575 11.133270 4.939226 6.687964 28 C 6.103597 10.021190 13.600221 7.517302 8.756999 29 C 6.319291 9.447546 12.357802 6.107426 7.831934 30 C 6.796326 10.344665 13.546346 7.313320 8.801701 31 C 8.224167 11.736628 14.809108 8.537925 10.034392 32 H 2.779187 2.344669 6.093933 3.315640 4.137565 33 H 3.344894 3.897640 7.469499 2.610949 2.077584 34 H 3.487534 2.315030 6.364463 3.367663 2.063690 35 H 4.397711 4.968683 6.971112 2.550513 5.230601 36 H 4.790282 3.922229 5.482396 3.124017 5.219258 37 H 3.804445 4.613882 7.099638 3.865380 5.975117 38 H 5.275195 4.630790 6.431849 0.978283 2.459594 39 H 6.524487 4.506888 4.508098 2.342155 3.885638 40 H 6.961870 2.577986 2.616898 5.859721 5.259816 41 H 8.404969 5.207601 2.604083 4.775116 5.492336 42 H 5.949264 3.499200 6.176039 4.903519 2.136182 43 H 2.456764 6.846825 11.160031 6.239672 6.764390 44 H 8.094941 6.444163 7.219883 4.649402 3.142203 45 H 4.455564 8.718789 12.727102 7.095842 7.998588 46 H 4.930759 7.468921 10.215301 4.011590 6.036816 47 H 6.801285 10.876521 14.591089 8.555704 9.661138 48 H 7.141969 9.924433 12.478925 6.256341 8.131063 6 7 8 9 10 6 N 0.000000 7 N 5.096823 0.000000 8 N 6.967552 2.262925 0.000000 9 N 7.635172 10.665139 12.640158 0.000000 10 C 3.245645 3.008961 4.534305 10.411750 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582165 2.447629 3.625979 10.435128 1.555463 13 C 4.696325 3.474429 4.466117 11.866991 1.542538 14 C 3.052188 5.431583 7.083461 10.149665 2.571279 15 C 1.299241 4.923901 6.531075 8.897146 2.578104 16 C 5.541453 4.365621 4.754379 12.963481 2.585115 17 C 5.535151 3.762376 4.791740 12.274819 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472599 19 C 6.877093 5.295877 5.318001 14.268380 3.879527 20 C 6.872729 4.796070 5.347965 13.635434 3.858440 21 C 6.061139 2.209475 1.327229 12.248879 3.631556 22 C 2.320895 6.534291 8.002423 7.794418 4.859184 23 C 7.428451 5.449874 5.572520 14.550658 4.346591 24 C 2.463431 6.710958 8.602261 5.409235 5.576849 25 C 6.406551 1.327129 1.358840 11.685811 4.164371 26 C 3.757343 7.888717 9.665767 4.843276 6.869452 27 C 2.841777 6.503611 8.577219 4.845254 5.633390 28 C 4.894604 8.736357 10.578034 3.518501 7.967456 29 C 4.229948 7.503838 9.589644 3.519976 6.925597 30 C 5.091316 8.570597 10.549637 2.596134 7.999326 31 C 6.489159 9.695767 11.677529 1.164257 9.317557 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952234 2.746676 4.171377 9.455656 2.166981 34 H 4.068705 3.318942 3.932086 11.124094 2.198823 35 H 2.831679 5.336406 7.226792 9.373346 2.850323 36 H 4.089413 5.567806 7.052240 11.117663 2.786629 37 H 3.283029 6.432713 8.040158 10.195935 3.518752 38 H 3.798759 1.948931 4.087072 9.727223 1.947641 39 H 5.316842 3.602831 5.014783 11.583283 2.723638 40 H 7.603619 6.129836 5.873481 15.101977 4.740656 41 H 7.618913 5.369918 5.932650 14.054018 4.728496 42 H 6.414581 3.239055 2.154113 12.861900 4.036540 43 H 3.363977 7.402129 8.754224 7.763754 5.881604 44 H 7.111354 2.106057 2.153893 11.836938 5.001372 45 H 4.120195 8.306425 9.926101 5.643297 7.164083 46 H 2.461346 5.765421 7.925124 5.662557 4.851758 47 H 5.860462 9.683572 11.446790 3.500389 8.946419 48 H 4.857455 7.633293 9.780719 3.503115 7.247500 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929450 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173467 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475709 5.949105 4.304523 2.232197 19 C 4.456472 4.424508 2.458174 4.863795 5.850373 20 C 4.767476 4.825956 2.447544 4.712637 6.203897 21 C 4.944096 2.547405 3.670584 6.173851 5.470783 22 C 3.934312 4.636078 6.240939 4.770094 2.452530 23 C 5.092840 5.109328 2.804116 5.206588 6.557452 24 C 4.960798 5.585693 7.083415 5.363402 3.597253 25 C 5.687291 3.497671 4.295272 6.630173 6.185320 26 C 6.196321 6.728085 8.382733 6.642173 4.749244 27 C 5.240871 5.828111 7.095427 5.413780 4.134984 28 C 7.389634 7.851564 9.486567 7.721926 5.998566 29 C 6.605831 7.092754 8.365896 6.689921 5.523445 30 C 7.573391 8.018423 9.486857 7.750034 6.330100 31 C 8.950434 9.339384 10.787146 9.059968 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110892 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211252 3.565515 1.090588 2.761278 36 H 2.180698 4.266559 2.722652 1.092665 3.453871 37 H 2.171012 4.725006 4.034440 1.093293 2.723112 38 H 3.238389 2.425684 2.756679 3.803922 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984172 40 H 5.163886 5.107262 3.433454 5.636477 6.485687 41 H 5.652074 5.733254 3.432473 5.420566 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656517 43 H 4.968401 5.521934 7.245360 5.806326 3.512158 44 H 6.536843 4.481596 5.097805 7.349587 7.022896 45 H 6.384517 6.910238 8.652353 6.947069 4.881246 46 H 4.587803 5.228109 6.250617 4.655744 3.726505 47 H 8.329162 8.754256 10.470202 8.695945 6.895314 48 H 7.066111 7.518088 8.611227 7.018678 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394822 8.204954 2.430216 0.000000 21 C 3.819927 4.350354 6.851453 4.586994 5.043040 22 C 6.699127 7.350491 1.374834 8.050764 8.614373 23 C 2.371412 2.391956 8.693864 1.389706 1.388736 24 C 7.949769 7.849328 1.474364 9.305396 9.220472 25 C 4.968105 4.412024 7.277514 5.652954 5.155876 26 C 9.166544 9.211358 2.517583 10.535612 10.578851 27 C 8.149297 7.629911 2.490562 9.457522 9.006036 28 C 10.362842 10.206874 3.789996 11.725433 11.588439 29 C 9.471356 8.799527 3.772762 10.763220 10.166376 30 C 10.507732 10.030176 4.287296 11.837058 11.409126 31 C 11.854676 11.249315 5.719156 13.170132 12.619367 32 H 2.750310 3.868178 4.322567 3.981731 4.836032 33 H 4.150496 4.513086 3.645930 5.486035 5.770868 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871271 4.126970 5.598085 5.022783 36 H 3.379586 3.033850 5.371781 4.165158 3.876805 37 H 4.555275 4.658963 4.314246 5.519771 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253611 39 H 3.356394 1.083102 6.671132 3.873984 2.150015 40 H 2.155607 3.873858 8.682763 1.082988 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743606 4.831211 7.126464 4.436116 5.401259 43 H 7.620538 8.392069 2.219116 8.960277 9.642027 44 H 5.858908 4.972195 7.981657 6.443621 5.626587 45 H 9.291607 9.603525 2.749707 10.661821 10.944238 46 H 7.388306 6.671835 2.678978 8.652656 8.037126 47 H 11.293568 11.236299 4.664378 12.664415 12.616308 48 H 9.807842 8.878720 4.639598 11.046363 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823498 2.545196 9.849464 0.000000 25 C 2.097995 7.725865 5.710425 7.944567 0.000000 26 C 8.875939 3.036609 11.154564 1.406973 9.068736 27 C 7.964694 3.786658 9.810864 1.406464 7.727157 28 C 9.900745 4.422827 12.261275 2.431890 9.876867 29 C 9.089825 4.971101 11.047626 2.432116 8.656096 30 C 10.004664 5.234982 12.220592 2.813103 9.695134 31 C 11.223656 6.643166 13.493549 4.244979 10.761123 32 H 4.988759 4.228143 4.855460 5.705233 6.083746 33 H 3.207799 3.877205 6.151044 4.659181 3.883485 34 H 2.656257 4.664661 5.118691 6.069853 4.152248 35 H 6.450333 4.888053 5.757585 4.935858 6.578028 36 H 6.207126 5.794871 4.349117 6.428273 6.649664 37 H 7.053425 4.630456 5.961327 5.385210 7.645657 38 H 3.705615 5.723551 5.158625 5.645203 3.174787 39 H 4.725279 7.342171 3.377251 7.482246 4.343365 40 H 5.098475 8.544141 2.165048 10.014388 6.399774 41 H 5.823984 9.489338 2.146607 9.898511 5.621763 42 H 1.080755 7.005842 5.207019 8.215621 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541119 44 H 3.142669 8.543822 6.312705 8.506349 1.081126 45 H 9.044510 2.739171 11.398104 2.167361 9.464801 46 H 7.355834 4.052175 8.908161 2.149808 7.011953 47 H 10.756837 5.081671 13.250633 3.414228 10.792936 48 H 9.401331 5.912172 11.199379 3.414594 8.738036 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387637 2.794150 0.000000 29 C 2.793993 1.388688 2.430778 0.000000 30 C 2.418820 2.418804 1.406469 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431877 32 H 6.831298 6.158584 8.101228 7.540699 8.419295 33 H 5.748516 4.954995 6.845172 6.191541 7.043425 34 H 7.105793 6.517296 8.320328 7.822337 8.644699 35 H 6.274502 4.732329 7.219788 5.922379 7.075728 36 H 7.724086 6.403948 8.788607 7.649022 8.763134 37 H 6.545819 5.588534 7.650689 6.846005 7.788869 38 H 6.976218 5.284871 7.825320 6.356758 7.562077 39 H 8.873777 7.083549 9.761695 8.160681 9.451003 40 H 11.185454 10.275705 12.424306 11.608909 12.626331 41 H 11.282037 9.554934 12.219792 10.638448 11.933702 42 H 9.200155 8.519002 10.306001 9.700938 10.541342 43 H 2.926830 4.330348 4.266014 5.333064 5.313733 44 H 9.627688 8.138415 10.322397 8.943278 10.013863 45 H 1.084514 3.408542 2.132302 3.878406 3.394374 46 H 3.397466 1.083224 3.877322 2.148381 3.403237 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878524 2.149934 3.413373 1.084537 2.160183 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360232 3.261288 0.000000 34 H 10.004848 2.627892 1.778623 0.000000 35 H 8.321068 3.063827 4.280475 4.770095 0.000000 36 H 10.046853 2.501898 4.734407 4.553632 1.775593 37 H 9.103464 2.479984 4.867473 4.902670 1.773904 38 H 8.727058 4.050848 2.614621 3.474773 3.505338 39 H 10.601276 4.328445 4.554871 4.594173 3.571130 40 H 13.986248 4.506063 6.160591 4.657542 6.465947 41 H 13.081723 5.815112 6.625922 6.127891 5.585107 42 H 11.807036 4.952247 3.590985 2.557400 6.882578 43 H 6.651464 5.161605 4.726988 5.455466 5.940455 44 H 10.980852 7.016896 4.779593 5.204777 7.178612 45 H 4.589837 6.865251 5.949669 7.126999 6.738420 46 H 4.605448 5.591474 4.473793 6.014487 3.875196 47 H 2.681002 8.979097 7.730223 9.157842 8.238932 48 H 2.681836 8.067400 6.681130 8.342811 6.136923 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837636 0.000000 39 H 3.188712 4.731880 2.441006 0.000000 40 H 4.965879 6.162578 6.086779 4.956883 0.000000 41 H 4.546179 6.312418 4.801836 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383241 4.731127 43 H 6.825907 5.584485 6.724309 8.405205 9.385454 44 H 7.340231 8.396047 3.701842 4.740045 7.225436 45 H 8.033154 6.757017 7.503363 9.377407 11.222600 46 H 5.574989 4.976006 4.378393 6.068867 9.523818 47 H 9.773738 8.564582 8.853836 10.817866 13.325073 48 H 7.894807 7.258502 6.438844 8.133583 11.950416 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681641 0.000000 44 H 5.907865 4.172553 9.360543 0.000000 45 H 11.718155 9.246318 2.263648 10.106040 0.000000 46 H 8.539451 7.974097 4.802548 7.399564 4.301878 47 H 13.269398 11.114797 4.714021 11.244683 2.454479 48 H 10.582753 10.102184 6.354463 8.905748 4.962914 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288365842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.41D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3645 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1635 725. Error on total polarization charges = 0.01839 SCF Done: E(RB3LYP) = -1795.86541094 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12616863D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3645 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1635 725. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 15 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 140 NMult 134 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -2.3438 -0.7527 1.1715 7.4324 0.7249 2 -0.6622 0.0215 -0.2643 0.5088 0.0556 3 0.7939 0.1560 -0.1335 0.6724 0.0769 4 -0.5608 0.0065 -0.0753 0.3202 0.0375 5 -0.5084 -0.0478 0.0506 0.2633 0.0311 6 -0.5489 -0.1426 0.2204 0.3702 0.0457 7 0.3073 -0.0684 0.1977 0.1382 0.0171 8 0.4385 0.2834 -0.5425 0.5669 0.0718 9 -0.5587 -0.1928 0.4106 0.5179 0.0659 10 -0.2049 0.0225 0.1207 0.0571 0.0073 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3427 0.1100 -0.1714 0.1589 0.7242 2 0.1080 -0.0037 0.0436 0.0136 0.0553 3 -0.1360 -0.0269 0.0227 0.0197 0.0768 4 0.0986 -0.0012 0.0142 0.0099 0.0377 5 0.0903 0.0079 -0.0089 0.0083 0.0312 6 0.1018 0.0265 -0.0409 0.0127 0.0458 7 -0.0572 0.0125 -0.0374 0.0048 0.0173 8 -0.0840 -0.0520 0.1033 0.0204 0.0717 9 0.1057 0.0394 -0.0778 0.0188 0.0656 10 0.0395 -0.0049 -0.0246 0.0022 0.0076 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1183 1.5490 1.2235 2 -0.1953 0.4944 0.3789 3 0.1235 -0.4642 -0.4613 4 -0.2223 0.7456 0.4438 5 0.1477 0.4275 0.2817 6 -0.0844 0.6159 0.4452 7 -0.0095 -0.1013 -0.0606 8 0.2186 -1.5611 -0.8160 9 0.0746 1.1216 0.3857 10 0.0040 -0.0413 0.2123 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.2585 -0.3219 -0.5282 0.6760 -1.1582 0.3163 2 0.5756 -0.0412 0.2134 -0.0261 0.0002 -0.1763 3 -1.3235 0.0916 -0.0155 -0.1639 0.3854 0.0044 4 -0.4652 -0.0523 0.4223 0.0746 -0.6227 -0.2840 5 0.6434 -0.0152 0.0698 0.0822 -0.2992 -0.1321 6 1.2686 -0.0967 0.0457 0.2153 -0.4067 -0.0093 7 -0.0192 -0.0364 0.1084 -0.0302 0.2155 0.0203 8 -0.8591 0.1689 0.0018 -0.3863 1.1903 -0.0482 9 1.0645 -0.0144 -0.0113 0.2580 -0.7384 0.0240 10 1.0735 -0.0975 0.0714 0.1151 0.3436 0.0390 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -67.3295 133.0919 -60.1616 1.8669 89.92 2 29.2360 -48.4508 -8.4094 -9.2081 94.83 3 17.7706 -49.8032 -29.0403 -20.3576 99.11 4 11.6382 -89.9464 11.9685 -22.1132 100.63 5 4.9574 -0.7342 52.4295 18.8842 72.99 6 0.1136 -36.1380 -4.0199 -13.3481 96.98 7 -1.0613 0.9886 5.9409 1.9561 79.19 8 35.0140 -109.2072 -5.8426 -26.6786 94.86 9 43.0095 0.9016 37.8697 27.2603 82.21 10 -11.3714 -1.2786 -5.2282 -5.9594 118.77 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 196.0001 824.5683 -1013.6617 2.3022 2 -91.4341 -7.5019 70.8097 -9.3754 3 -69.3338 51.1935 -43.5519 -20.5641 4 -88.1361 -3.4212 23.6350 -22.6408 5 53.1077 14.4562 -10.0831 19.1603 6 -32.7659 62.1095 -69.3820 -13.3461 7 2.0577 -4.8978 8.4703 1.8767 8 -67.7818 312.8528 -313.0756 -22.6682 9 29.4555 152.9164 -111.9980 23.4580 10 0.5785 0.6565 -18.1261 -5.6304 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8032 -0.0828 -0.2008 1.0868 0.7245 2 -0.0715 -0.0001 -0.0115 0.0831 0.0554 3 -0.1080 -0.0042 -0.0030 0.1152 0.0768 4 -0.0553 -0.0000 -0.0011 0.0564 0.0376 5 -0.0459 -0.0004 -0.0005 0.0467 0.0312 6 -0.0559 -0.0038 -0.0090 0.0687 0.0458 7 -0.0176 -0.0009 -0.0074 0.0258 0.0172 8 -0.0369 -0.0147 -0.0560 0.1076 0.0718 9 -0.0591 -0.0076 -0.0319 0.0986 0.0657 10 -0.0081 -0.0001 -0.0030 0.0112 0.0075 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.9810 eV 311.44 nm f=0.7249 =0.000 113 -> 114 0.69997 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.71911297 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.4574 eV 278.15 nm f=0.0556 =0.000 110 -> 114 -0.35152 113 -> 115 0.56721 113 -> 117 -0.16742 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6666 eV 265.69 nm f=0.0769 =0.000 108 -> 114 0.11129 109 -> 114 0.15633 112 -> 114 0.66624 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7770 eV 259.54 nm f=0.0375 =0.000 107 -> 114 0.13516 109 -> 114 -0.15502 110 -> 114 0.39709 113 -> 115 0.35720 113 -> 117 0.32600 113 -> 118 0.14570 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8219 eV 257.13 nm f=0.0311 =0.000 106 -> 114 0.13128 108 -> 114 0.28809 109 -> 114 0.55281 109 -> 115 -0.10295 112 -> 114 -0.18733 113 -> 115 0.11380 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0443 eV 245.79 nm f=0.0457 =0.000 108 -> 114 -0.10784 111 -> 114 0.66712 113 -> 116 0.13022 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0614 eV 244.96 nm f=0.0171 =0.000 111 -> 114 -0.13069 111 -> 118 0.11073 112 -> 116 0.18682 113 -> 116 0.62759 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1722 eV 239.71 nm f=0.0718 =0.000 107 -> 114 0.19688 108 -> 114 0.15085 109 -> 114 -0.10393 110 -> 114 -0.30391 112 -> 116 0.11372 113 -> 117 0.32560 113 -> 119 0.12137 113 -> 120 0.36592 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1914 eV 238.83 nm f=0.0659 =0.000 107 -> 114 -0.22360 108 -> 114 -0.18994 109 -> 114 0.11529 110 -> 114 0.20356 111 -> 114 -0.10212 113 -> 117 -0.10639 113 -> 118 -0.22027 113 -> 119 0.10019 113 -> 120 0.48021 113 -> 122 -0.10337 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2453 eV 236.37 nm f=0.0073 =0.000 107 -> 114 -0.12131 108 -> 114 -0.14951 111 -> 115 -0.12385 111 -> 117 -0.16900 111 -> 118 0.20362 112 -> 115 -0.10817 112 -> 116 0.43571 113 -> 116 -0.22332 113 -> 117 0.11395 113 -> 118 -0.14477 113 -> 119 -0.18796 113 -> 120 -0.13484 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89909 -24.71511 -24.70927 -19.13417 -14.42230 Alpha occ. eigenvalues -- -14.36191 -14.32885 -14.32600 -14.32583 -10.28512 Alpha occ. eigenvalues -- -10.28147 -10.27210 -10.25712 -10.25573 -10.23929 Alpha occ. eigenvalues -- -10.23834 -10.23085 -10.22838 -10.22706 -10.21885 Alpha occ. eigenvalues -- -10.21533 -10.21170 -10.20760 -10.20619 -10.20505 Alpha occ. eigenvalues -- -10.20274 -10.20082 -10.19905 -10.19583 -10.19417 Alpha occ. eigenvalues -- -10.16936 -7.98424 -5.94691 -5.94341 -5.94075 Alpha occ. eigenvalues -- -1.25155 -1.24802 -1.10266 -1.04746 -0.98359 Alpha occ. eigenvalues -- -0.92700 -0.92362 -0.89122 -0.88787 -0.86612 Alpha occ. eigenvalues -- -0.83480 -0.81572 -0.80903 -0.78401 -0.77780 Alpha occ. eigenvalues -- -0.77516 -0.75698 -0.73863 -0.68475 -0.66864 Alpha occ. eigenvalues -- -0.65327 -0.65064 -0.65023 -0.63846 -0.62026 Alpha occ. eigenvalues -- -0.61388 -0.59961 -0.58434 -0.57127 -0.55935 Alpha occ. eigenvalues -- -0.55412 -0.54805 -0.53687 -0.52777 -0.51372 Alpha occ. eigenvalues -- -0.50970 -0.50074 -0.49193 -0.48801 -0.48613 Alpha occ. eigenvalues -- -0.47736 -0.47022 -0.46458 -0.46110 -0.45368 Alpha occ. eigenvalues -- -0.45213 -0.44814 -0.44581 -0.44137 -0.43713 Alpha occ. eigenvalues -- -0.42570 -0.41583 -0.41302 -0.40792 -0.40281 Alpha occ. eigenvalues -- -0.39357 -0.38778 -0.38414 -0.38136 -0.37841 Alpha occ. eigenvalues -- -0.37665 -0.37459 -0.37106 -0.36363 -0.36100 Alpha occ. eigenvalues -- -0.34771 -0.34102 -0.31748 -0.30905 -0.30705 Alpha occ. eigenvalues -- -0.30449 -0.29523 -0.28960 -0.28583 -0.28231 Alpha occ. eigenvalues -- -0.27845 -0.26554 -0.24044 Alpha virt. eigenvalues -- -0.08056 -0.04935 -0.03886 -0.03318 -0.02727 Alpha virt. eigenvalues -- -0.02534 -0.01551 -0.01147 -0.00192 0.00113 Alpha virt. eigenvalues -- 0.00567 0.00679 0.01082 0.01201 0.01306 Alpha virt. eigenvalues -- 0.01555 0.02060 0.02291 0.02377 0.02452 Alpha virt. eigenvalues -- 0.03052 0.03156 0.03879 0.04297 0.04383 Alpha virt. eigenvalues -- 0.04690 0.04811 0.04984 0.05157 0.05890 Alpha virt. eigenvalues -- 0.06161 0.06561 0.06615 0.07218 0.07372 Alpha virt. eigenvalues -- 0.07529 0.07626 0.07960 0.08427 0.08520 Alpha virt. eigenvalues -- 0.08867 0.09065 0.09282 0.09633 0.10077 Alpha virt. eigenvalues -- 0.10271 0.10329 0.10586 0.10815 0.10947 Alpha virt. eigenvalues -- 0.11032 0.11454 0.11548 0.11746 0.11970 Alpha virt. eigenvalues -- 0.12020 0.12125 0.12235 0.12464 0.12613 Alpha virt. eigenvalues -- 0.12748 0.12892 0.12997 0.13165 0.13507 Alpha virt. eigenvalues -- 0.13624 0.13754 0.14025 0.14143 0.14451 Alpha virt. eigenvalues -- 0.14628 0.14909 0.14993 0.15407 0.15585 Alpha virt. eigenvalues -- 0.15783 0.15840 0.16082 0.16232 0.16439 Alpha virt. eigenvalues -- 0.16518 0.16963 0.17238 0.17276 0.17464 Alpha virt. eigenvalues -- 0.17620 0.17863 0.18091 0.18387 0.18585 Alpha virt. eigenvalues -- 0.18954 0.18962 0.19286 0.19416 0.19536 Alpha virt. eigenvalues -- 0.19987 0.20034 0.20513 0.20607 0.20798 Alpha virt. eigenvalues -- 0.21177 0.21341 0.21819 0.22015 0.22188 Alpha virt. eigenvalues -- 0.22409 0.22470 0.22930 0.23092 0.23320 Alpha virt. eigenvalues -- 0.23422 0.23727 0.23789 0.23996 0.24308 Alpha virt. eigenvalues -- 0.24428 0.24990 0.25135 0.25269 0.25460 Alpha virt. eigenvalues -- 0.25644 0.25708 0.25989 0.26191 0.26339 Alpha virt. eigenvalues -- 0.26402 0.26720 0.27101 0.27266 0.27413 Alpha virt. eigenvalues -- 0.27549 0.27713 0.27958 0.28178 0.28443 Alpha virt. eigenvalues -- 0.28712 0.28867 0.28942 0.29297 0.29782 Alpha virt. eigenvalues -- 0.29977 0.30125 0.30163 0.30561 0.30875 Alpha virt. eigenvalues -- 0.30946 0.31354 0.31632 0.31904 0.32083 Alpha virt. eigenvalues -- 0.32397 0.32842 0.33031 0.33331 0.33350 Alpha virt. eigenvalues -- 0.33941 0.34133 0.34244 0.34673 0.34997 Alpha virt. eigenvalues -- 0.35281 0.35657 0.35892 0.36102 0.36292 Alpha virt. eigenvalues -- 0.36572 0.36928 0.37011 0.37538 0.38085 Alpha virt. eigenvalues -- 0.38286 0.38633 0.38703 0.39068 0.39334 Alpha virt. eigenvalues -- 0.39704 0.39929 0.40036 0.40250 0.40771 Alpha virt. eigenvalues -- 0.40913 0.41098 0.41613 0.41844 0.42244 Alpha virt. eigenvalues -- 0.42363 0.42770 0.43164 0.43223 0.43697 Alpha virt. eigenvalues -- 0.44253 0.44368 0.44785 0.45172 0.45318 Alpha virt. eigenvalues -- 0.45670 0.45799 0.46039 0.46539 0.46964 Alpha virt. eigenvalues -- 0.47111 0.47195 0.48015 0.48181 0.48354 Alpha virt. eigenvalues -- 0.49168 0.49217 0.49439 0.49826 0.50413 Alpha virt. eigenvalues -- 0.50705 0.51210 0.51556 0.51840 0.52084 Alpha virt. eigenvalues -- 0.52742 0.53063 0.53267 0.53364 0.53942 Alpha virt. eigenvalues -- 0.54347 0.54831 0.55153 0.55226 0.55432 Alpha virt. eigenvalues -- 0.55908 0.56042 0.56351 0.56884 0.57483 Alpha virt. eigenvalues -- 0.57688 0.58000 0.58120 0.58196 0.58607 Alpha virt. eigenvalues -- 0.58829 0.59382 0.59887 0.60413 0.60513 Alpha virt. eigenvalues -- 0.60838 0.60962 0.61509 0.62199 0.62278 Alpha virt. eigenvalues -- 0.62603 0.62854 0.63123 0.63401 0.63762 Alpha virt. eigenvalues -- 0.64616 0.64777 0.64889 0.65198 0.65380 Alpha virt. eigenvalues -- 0.65936 0.66326 0.66459 0.66819 0.67202 Alpha virt. eigenvalues -- 0.67533 0.67672 0.67852 0.68323 0.68843 Alpha virt. eigenvalues -- 0.68939 0.69516 0.69799 0.70203 0.70401 Alpha virt. eigenvalues -- 0.70518 0.71226 0.71532 0.71898 0.72359 Alpha virt. eigenvalues -- 0.72495 0.72919 0.73054 0.73290 0.73754 Alpha virt. eigenvalues -- 0.74247 0.74338 0.74775 0.74964 0.75331 Alpha virt. eigenvalues -- 0.75822 0.75965 0.76246 0.76489 0.76568 Alpha virt. eigenvalues -- 0.76871 0.77230 0.77771 0.77866 0.78031 Alpha virt. eigenvalues -- 0.78452 0.79188 0.79486 0.79576 0.79946 Alpha virt. eigenvalues -- 0.80203 0.80437 0.80593 0.81180 0.81686 Alpha virt. eigenvalues -- 0.82195 0.82482 0.82902 0.83326 0.83464 Alpha virt. eigenvalues -- 0.83834 0.84208 0.84520 0.84886 0.85570 Alpha virt. eigenvalues -- 0.85710 0.86222 0.86610 0.87037 0.87204 Alpha virt. eigenvalues -- 0.87759 0.87904 0.88280 0.88581 0.88907 Alpha virt. eigenvalues -- 0.89057 0.89472 0.89805 0.90229 0.90380 Alpha virt. eigenvalues -- 0.90836 0.91193 0.91239 0.91559 0.91775 Alpha virt. eigenvalues -- 0.91938 0.92429 0.92808 0.92941 0.93120 Alpha virt. eigenvalues -- 0.93694 0.94397 0.94934 0.94959 0.95193 Alpha virt. eigenvalues -- 0.95353 0.95751 0.96316 0.96628 0.97086 Alpha virt. eigenvalues -- 0.97440 0.97650 0.97788 0.98558 0.99004 Alpha virt. eigenvalues -- 0.99646 1.00142 1.00313 1.00655 1.00724 Alpha virt. eigenvalues -- 1.01057 1.01779 1.02196 1.02300 1.02956 Alpha virt. eigenvalues -- 1.03791 1.04155 1.04469 1.05012 1.05604 Alpha virt. eigenvalues -- 1.05827 1.06432 1.06724 1.07128 1.07892 Alpha virt. eigenvalues -- 1.08164 1.08699 1.09274 1.09390 1.10094 Alpha virt. eigenvalues -- 1.10600 1.10953 1.11670 1.11954 1.12375 Alpha virt. eigenvalues -- 1.12894 1.13201 1.14281 1.14511 1.14875 Alpha virt. eigenvalues -- 1.15297 1.15925 1.16555 1.17078 1.17984 Alpha virt. eigenvalues -- 1.18232 1.18573 1.18881 1.19846 1.20072 Alpha virt. eigenvalues -- 1.20319 1.20547 1.20910 1.22053 1.22089 Alpha virt. eigenvalues -- 1.22533 1.22663 1.23469 1.23903 1.25311 Alpha virt. eigenvalues -- 1.25532 1.26334 1.26627 1.27120 1.27337 Alpha virt. eigenvalues -- 1.27792 1.27937 1.28309 1.28803 1.29440 Alpha virt. eigenvalues -- 1.30605 1.30968 1.31596 1.32346 1.32749 Alpha virt. eigenvalues -- 1.33258 1.33659 1.34093 1.34513 1.35526 Alpha virt. eigenvalues -- 1.35750 1.36637 1.36865 1.37391 1.38299 Alpha virt. eigenvalues -- 1.39007 1.39444 1.40567 1.41052 1.41747 Alpha virt. eigenvalues -- 1.41989 1.42109 1.42825 1.43158 1.43297 Alpha virt. eigenvalues -- 1.43816 1.44618 1.44997 1.45329 1.45432 Alpha virt. eigenvalues -- 1.46371 1.46798 1.46910 1.47860 1.48665 Alpha virt. eigenvalues -- 1.49933 1.50998 1.51213 1.51853 1.52069 Alpha virt. eigenvalues -- 1.53108 1.53440 1.54106 1.54176 1.54347 Alpha virt. eigenvalues -- 1.55547 1.56429 1.56643 1.57804 1.58873 Alpha virt. eigenvalues -- 1.59121 1.59766 1.60428 1.60863 1.61704 Alpha virt. eigenvalues -- 1.63003 1.63188 1.64675 1.65326 1.65838 Alpha virt. eigenvalues -- 1.66221 1.67261 1.68402 1.69025 1.69889 Alpha virt. eigenvalues -- 1.70706 1.72225 1.72382 1.73102 1.73723 Alpha virt. eigenvalues -- 1.74512 1.75809 1.76258 1.76648 1.77289 Alpha virt. eigenvalues -- 1.77593 1.78853 1.79392 1.79985 1.80832 Alpha virt. eigenvalues -- 1.82331 1.83359 1.83653 1.85081 1.85604 Alpha virt. eigenvalues -- 1.86955 1.87549 1.88174 1.89423 1.90197 Alpha virt. eigenvalues -- 1.90833 1.91168 1.91979 1.92567 1.94027 Alpha virt. eigenvalues -- 1.94460 1.94898 1.96458 1.96840 1.97274 Alpha virt. eigenvalues -- 1.98130 1.99787 2.00544 2.00922 2.01404 Alpha virt. eigenvalues -- 2.02653 2.03095 2.04211 2.04417 2.06105 Alpha virt. eigenvalues -- 2.06334 2.07606 2.08007 2.08357 2.09710 Alpha virt. eigenvalues -- 2.10599 2.11182 2.12568 2.13791 2.15671 Alpha virt. eigenvalues -- 2.15749 2.16363 2.17477 2.18348 2.19572 Alpha virt. eigenvalues -- 2.21537 2.22712 2.23750 2.24711 2.25318 Alpha virt. eigenvalues -- 2.26534 2.27410 2.28391 2.29438 2.29942 Alpha virt. eigenvalues -- 2.31555 2.32956 2.33676 2.34756 2.35290 Alpha virt. eigenvalues -- 2.36553 2.37714 2.38353 2.39510 2.41362 Alpha virt. eigenvalues -- 2.41917 2.43007 2.45344 2.45656 2.46356 Alpha virt. eigenvalues -- 2.47334 2.47998 2.48674 2.49280 2.50990 Alpha virt. eigenvalues -- 2.52090 2.52661 2.54779 2.55431 2.55648 Alpha virt. eigenvalues -- 2.56711 2.57643 2.58013 2.60426 2.61524 Alpha virt. eigenvalues -- 2.62672 2.63184 2.64576 2.65781 2.66200 Alpha virt. eigenvalues -- 2.68365 2.70443 2.73133 2.74016 2.75533 Alpha virt. eigenvalues -- 2.76515 2.76821 2.78777 2.80091 2.81423 Alpha virt. eigenvalues -- 2.82511 2.84044 2.85225 2.85858 2.86598 Alpha virt. eigenvalues -- 2.87859 2.88054 2.88735 2.89066 2.89632 Alpha virt. eigenvalues -- 2.89936 2.92395 2.92899 2.93509 2.93727 Alpha virt. eigenvalues -- 2.94615 2.95210 2.95697 2.97028 2.98393 Alpha virt. eigenvalues -- 2.98814 3.00847 3.01587 3.02472 3.03540 Alpha virt. eigenvalues -- 3.05722 3.06486 3.07866 3.08074 3.09310 Alpha virt. eigenvalues -- 3.10991 3.11166 3.12277 3.12680 3.13519 Alpha virt. eigenvalues -- 3.13990 3.14322 3.15243 3.16493 3.16874 Alpha virt. eigenvalues -- 3.17674 3.18153 3.19803 3.21257 3.22222 Alpha virt. eigenvalues -- 3.22779 3.22901 3.23520 3.25900 3.26056 Alpha virt. eigenvalues -- 3.26969 3.28745 3.29057 3.30118 3.30778 Alpha virt. eigenvalues -- 3.31317 3.32431 3.32817 3.33902 3.34065 Alpha virt. eigenvalues -- 3.35067 3.35375 3.36559 3.37039 3.37795 Alpha virt. eigenvalues -- 3.38588 3.38915 3.39191 3.39721 3.40991 Alpha virt. eigenvalues -- 3.41437 3.41766 3.42009 3.42592 3.43340 Alpha virt. eigenvalues -- 3.43893 3.44504 3.45197 3.45343 3.45619 Alpha virt. eigenvalues -- 3.46336 3.47241 3.47786 3.48175 3.48650 Alpha virt. eigenvalues -- 3.48987 3.49163 3.49521 3.50686 3.51135 Alpha virt. eigenvalues -- 3.52099 3.53637 3.54693 3.54929 3.55422 Alpha virt. eigenvalues -- 3.56583 3.57005 3.57537 3.58287 3.58819 Alpha virt. eigenvalues -- 3.59298 3.59485 3.60126 3.60197 3.61607 Alpha virt. eigenvalues -- 3.61676 3.62611 3.62795 3.63508 3.64653 Alpha virt. eigenvalues -- 3.65013 3.65635 3.65793 3.65847 3.66204 Alpha virt. eigenvalues -- 3.66749 3.67559 3.68142 3.68610 3.69277 Alpha virt. eigenvalues -- 3.69950 3.70514 3.70897 3.71888 3.72758 Alpha virt. eigenvalues -- 3.73634 3.73868 3.74322 3.75651 3.76271 Alpha virt. eigenvalues -- 3.76533 3.77465 3.77948 3.78525 3.79487 Alpha virt. eigenvalues -- 3.81561 3.82077 3.82779 3.82848 3.83519 Alpha virt. eigenvalues -- 3.83809 3.85219 3.85782 3.86877 3.87559 Alpha virt. eigenvalues -- 3.88816 3.89286 3.90306 3.90752 3.91724 Alpha virt. eigenvalues -- 3.92954 3.94622 3.96004 3.96881 3.97089 Alpha virt. eigenvalues -- 3.97682 3.99156 3.99936 4.00756 4.02533 Alpha virt. eigenvalues -- 4.03392 4.04611 4.05374 4.06034 4.06163 Alpha virt. eigenvalues -- 4.06856 4.07630 4.08586 4.09866 4.11508 Alpha virt. eigenvalues -- 4.12275 4.13463 4.14682 4.15368 4.16262 Alpha virt. eigenvalues -- 4.17478 4.18655 4.20271 4.21033 4.22871 Alpha virt. eigenvalues -- 4.23735 4.25380 4.25905 4.28540 4.30953 Alpha virt. eigenvalues -- 4.37161 4.38087 4.39449 4.42565 4.49463 Alpha virt. eigenvalues -- 4.50555 4.52065 4.54243 4.55442 4.56568 Alpha virt. eigenvalues -- 4.62868 4.66934 4.67827 4.75359 4.79624 Alpha virt. eigenvalues -- 4.79705 4.81116 4.81211 4.82507 4.85190 Alpha virt. eigenvalues -- 4.86119 4.94296 5.00126 5.01624 5.01820 Alpha virt. eigenvalues -- 5.03000 5.05156 5.06952 5.07167 5.09660 Alpha virt. eigenvalues -- 5.11158 5.12825 5.13067 5.18080 5.18241 Alpha virt. eigenvalues -- 5.22142 5.24822 5.25101 5.27432 5.27953 Alpha virt. eigenvalues -- 5.31752 5.33812 5.38906 5.40526 5.45032 Alpha virt. eigenvalues -- 5.52812 5.53414 5.56553 5.63954 5.65793 Alpha virt. eigenvalues -- 5.73924 5.76488 5.91310 5.94640 6.33854 Alpha virt. eigenvalues -- 6.43759 6.48821 6.60929 6.73606 6.84046 Alpha virt. eigenvalues -- 6.99270 7.09240 7.18821 7.25378 7.49190 Alpha virt. eigenvalues -- 8.15578 8.25135 8.26784 8.27274 8.28573 Alpha virt. eigenvalues -- 8.29912 8.31967 8.32730 8.34688 8.37884 Alpha virt. eigenvalues -- 8.39215 8.42113 8.42497 8.42754 8.43250 Alpha virt. eigenvalues -- 8.47707 8.48627 8.49593 8.50902 8.51323 Alpha virt. eigenvalues -- 8.52471 8.53128 8.53455 8.54335 8.55912 Alpha virt. eigenvalues -- 8.56172 8.56357 8.58427 8.58560 8.60088 Alpha virt. eigenvalues -- 8.61670 8.65661 8.66552 8.69748 8.71108 Alpha virt. eigenvalues -- 8.71366 8.72679 8.74869 8.75091 8.76673 Alpha virt. eigenvalues -- 8.76817 8.77829 8.78785 8.79196 8.80221 Alpha virt. eigenvalues -- 8.82154 8.83370 8.88250 8.88940 8.92957 Alpha virt. eigenvalues -- 8.94269 8.97158 9.06712 9.15977 9.17079 Alpha virt. eigenvalues -- 9.18898 9.25067 9.25946 9.50597 9.55376 Alpha virt. eigenvalues -- 9.75318 9.77694 17.35074 17.76885 17.85502 Alpha virt. eigenvalues -- 23.71251 23.72541 23.86792 23.91950 23.97270 Alpha virt. eigenvalues -- 24.00074 24.01158 24.01813 24.03348 24.04920 Alpha virt. eigenvalues -- 24.06353 24.06670 24.08544 24.10742 24.14365 Alpha virt. eigenvalues -- 24.15811 24.17300 24.18212 24.20615 24.23910 Alpha virt. eigenvalues -- 24.24881 24.27967 35.59960 35.62283 35.72294 Alpha virt. eigenvalues -- 35.76869 35.87022 50.16046 66.84776 66.90035 Alpha virt. eigenvalues -- 189.37842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.649143 -0.006035 0.000018 -0.005366 -0.051292 -0.090641 2 F -0.006035 9.261402 -0.001267 -0.003130 -0.008037 0.000345 3 F 0.000018 -0.001267 9.371574 0.000013 0.000028 -0.000001 4 O -0.005366 -0.003130 0.000013 8.392692 -0.036195 0.003517 5 N -0.051292 -0.008037 0.000028 -0.036195 6.699674 0.005850 6 N -0.090641 0.000345 -0.000001 0.003517 0.005850 7.125886 7 N -0.014124 0.001591 -0.000018 0.037694 0.131565 0.001790 8 N -0.000757 0.001009 0.000096 -0.002188 0.055132 -0.000114 9 N 0.000057 -0.000000 0.000000 -0.000000 -0.000000 0.000014 10 C -0.498469 -0.116750 -0.000267 0.403554 -0.074704 -0.128693 11 C 0.406047 -0.090195 0.000640 -0.182218 -0.139214 -0.271648 12 C 0.777846 0.055203 0.001975 -0.085839 -0.710972 0.107020 13 C -0.184229 -0.051571 0.005861 -0.056681 0.153992 0.014261 14 C -0.016862 0.012347 -0.000552 0.082174 -0.014219 0.016242 15 C -1.702116 0.019927 0.000058 0.024963 -0.055799 0.251264 16 C -0.111286 0.269540 -0.027807 0.034638 0.167027 0.010009 17 C -0.052736 0.006023 -0.077975 -0.142620 0.206863 0.011172 18 C 2.268793 0.003319 -0.000001 -0.072026 -0.030565 0.035643 19 C -0.019451 -0.048715 -0.146031 0.018631 0.035305 0.001089 20 C 0.008385 -0.000753 -0.126692 0.049593 -0.042347 0.001075 21 C 0.008758 -0.016648 -0.001102 -0.019929 0.356972 0.009504 22 C -2.474287 -0.004196 -0.000001 0.014719 0.014714 0.077545 23 C -0.011098 0.044265 0.366507 0.011915 0.060391 -0.000155 24 C 0.317689 0.000153 -0.000000 -0.018133 0.000449 -0.200433 25 C -0.000909 -0.003051 -0.000022 0.025440 -0.140081 -0.000003 26 C -0.251441 0.000011 -0.000000 -0.002701 -0.000396 0.032997 27 C 0.194884 -0.000003 -0.000000 0.004106 0.002407 0.117605 28 C 0.024490 0.000001 0.000000 -0.000537 -0.000040 0.002652 29 C -0.032827 -0.000006 -0.000000 0.007313 0.000734 0.036481 30 C -0.045987 0.000000 -0.000000 0.000568 0.000232 0.029762 31 C -0.013863 -0.000000 -0.000000 0.000114 0.000024 0.002571 32 H -0.190894 0.024719 -0.000030 -0.011280 -0.019744 0.013574 33 H -0.054192 0.002741 0.000014 0.026992 0.029530 -0.030504 34 H -0.075429 -0.028928 -0.000316 0.009270 0.081563 0.007741 35 H 0.001960 -0.000507 0.000057 -0.016108 -0.000610 -0.010599 36 H -0.007224 0.001634 -0.000908 0.007303 0.008912 0.005288 37 H 0.007719 -0.000926 -0.000003 0.004160 -0.001540 0.008384 38 H 0.003244 0.000059 0.000098 0.104646 -0.005803 -0.000902 39 H -0.002853 -0.001178 -0.005028 0.023869 -0.003586 0.002946 40 H 0.001801 -0.017201 -0.012731 0.000138 -0.003082 -0.000065 41 H 0.000218 0.000668 -0.011544 -0.000348 -0.002139 -0.000026 42 H 0.000916 0.007798 0.000015 -0.000449 -0.043724 0.000341 43 H -0.212812 -0.000102 -0.000000 -0.000316 -0.000331 0.005546 44 H -0.000062 -0.000067 -0.000021 0.001255 0.027683 -0.000116 45 H 0.013828 0.000002 -0.000000 0.000183 -0.000024 0.007276 46 H -0.009046 -0.000009 -0.000000 0.004925 -0.000776 0.009042 47 H 0.000038 -0.000000 0.000000 -0.000007 0.000001 -0.000390 48 H 0.001371 0.000000 0.000000 -0.000116 0.000009 -0.000779 7 8 9 10 11 12 1 S -0.014124 -0.000757 0.000057 -0.498469 0.406047 0.777846 2 F 0.001591 0.001009 -0.000000 -0.116750 -0.090195 0.055203 3 F -0.000018 0.000096 0.000000 -0.000267 0.000640 0.001975 4 O 0.037694 -0.002188 -0.000000 0.403554 -0.182218 -0.085839 5 N 0.131565 0.055132 -0.000000 -0.074704 -0.139214 -0.710972 6 N 0.001790 -0.000114 0.000014 -0.128693 -0.271648 0.107020 7 N 7.216249 -0.021216 -0.000000 -0.137982 -0.118738 -0.389623 8 N -0.021216 6.965265 -0.000000 0.004075 0.005674 0.036353 9 N -0.000000 -0.000000 6.960380 -0.000008 0.000019 0.000001 10 C -0.137982 0.004075 -0.000008 13.886515 -1.603945 -2.872595 11 C -0.118738 0.005674 0.000019 -1.603945 8.592526 0.763288 12 C -0.389623 0.036353 0.000001 -2.872595 0.763288 13.726848 13 C 0.161398 -0.020250 -0.000001 2.296686 -1.633261 -2.267005 14 C -0.026341 0.000723 0.000001 0.159458 -0.434486 -0.045427 15 C -0.020129 0.003238 -0.000009 -1.754991 0.820856 0.143959 16 C 0.101605 0.006083 -0.000000 -0.523456 -0.636952 -0.807983 17 C 0.173940 0.006416 0.000000 -1.169896 -0.161170 -1.646327 18 C -0.023488 -0.000822 -0.002084 -0.819977 0.556527 0.557578 19 C 0.000302 -0.000794 0.000000 -0.929751 0.185163 0.045044 20 C -0.003987 0.006190 0.000000 -0.086297 0.420424 0.310867 21 C -0.086329 0.137152 -0.000000 -0.174876 -0.040971 -0.348702 22 C 0.018228 0.000269 0.000042 0.461118 -0.502359 -0.485015 23 C 0.044525 -0.001430 -0.000000 -0.521550 -0.204526 -0.383857 24 C -0.006040 -0.000046 0.030445 -0.079581 0.077187 0.015544 25 C 0.412949 0.257491 -0.000000 0.040807 -0.001012 -0.176933 26 C -0.000050 -0.000017 0.003995 -0.032310 -0.023018 0.015644 27 C 0.001680 -0.000042 -0.007500 0.024558 -0.021641 0.023133 28 C -0.000397 -0.000003 -0.028992 -0.006449 -0.000864 0.005410 29 C 0.003154 0.000007 -0.010200 0.076458 -0.030171 -0.041043 30 C 0.000448 -0.000000 0.562707 0.015653 -0.016486 -0.004917 31 C 0.000077 0.000000 -0.221668 0.003725 -0.005469 -0.001512 32 H 0.007729 0.000712 0.000000 -0.551038 0.371972 0.142193 33 H 0.017523 0.010738 -0.000001 0.216099 -0.043859 0.005198 34 H 0.023420 -0.011234 0.000000 -0.118774 0.084667 -0.087952 35 H 0.002679 -0.000045 0.000000 0.040920 -0.041242 -0.032889 36 H 0.000117 0.000068 0.000000 0.033285 -0.096887 -0.066251 37 H -0.000605 0.000018 -0.000000 -0.018178 -0.068529 0.014850 38 H 0.042663 0.001764 0.000000 0.044132 -0.038888 -0.085522 39 H -0.010076 0.001279 -0.000000 0.005378 0.023721 0.012361 40 H -0.002180 0.000136 0.000000 0.017702 0.006639 0.014699 41 H -0.001549 -0.000008 0.000000 0.024653 -0.007534 0.007995 42 H -0.011422 0.005438 -0.000000 0.020554 -0.002427 0.081479 43 H 0.000020 -0.000007 -0.000022 0.012568 -0.006529 -0.015910 44 H -0.045405 -0.021475 -0.000000 0.012958 0.000732 -0.009861 45 H 0.000051 -0.000000 0.000032 -0.003985 -0.002407 0.004686 46 H -0.001274 -0.000041 -0.000307 0.032751 -0.011904 -0.012592 47 H -0.000004 -0.000000 -0.000435 0.000157 0.000169 -0.000188 48 H -0.000008 0.000001 0.000111 -0.002362 0.000679 0.000940 13 14 15 16 17 18 1 S -0.184229 -0.016862 -1.702116 -0.111286 -0.052736 2.268793 2 F -0.051571 0.012347 0.019927 0.269540 0.006023 0.003319 3 F 0.005861 -0.000552 0.000058 -0.027807 -0.077975 -0.000001 4 O -0.056681 0.082174 0.024963 0.034638 -0.142620 -0.072026 5 N 0.153992 -0.014219 -0.055799 0.167027 0.206863 -0.030565 6 N 0.014261 0.016242 0.251264 0.010009 0.011172 0.035643 7 N 0.161398 -0.026341 -0.020129 0.101605 0.173940 -0.023488 8 N -0.020250 0.000723 0.003238 0.006083 0.006416 -0.000822 9 N -0.000001 0.000001 -0.000009 -0.000000 0.000000 -0.002084 10 C 2.296686 0.159458 -1.754991 -0.523456 -1.169896 -0.819977 11 C -1.633261 -0.434486 0.820856 -0.636952 -0.161170 0.556527 12 C -2.267005 -0.045427 0.143959 -0.807983 -1.646327 0.557578 13 C 9.890129 0.294127 -0.867878 1.546382 0.518430 -0.414863 14 C 0.294127 6.090915 -0.246896 0.121629 -0.262473 -0.216642 15 C -0.867878 -0.246896 11.325389 -0.211666 -0.194662 -3.548116 16 C 1.546382 0.121629 -0.211666 9.375005 0.086777 -0.109558 17 C 0.518430 -0.262473 -0.194662 0.086777 8.411923 0.057511 18 C -0.414863 -0.216642 -3.548116 -0.109558 0.057511 11.014048 19 C -2.056596 -0.058313 0.273920 -2.717737 0.108339 0.041159 20 C -1.849897 -0.125905 0.165621 -0.799652 -0.497328 0.022244 21 C 0.020800 -0.004764 -0.044716 -0.091306 0.002950 0.025975 22 C 0.219586 -0.098980 1.604268 0.088081 0.015566 -3.677849 23 C 0.150448 -0.031963 -0.073104 0.019143 0.006454 -0.011779 24 C -0.046173 0.013063 -0.407195 -0.008403 0.003768 1.159422 25 C 0.086336 0.001665 -0.002424 -0.000508 -0.007656 -0.002487 26 C -0.010339 -0.029625 -0.632918 -0.001176 0.002421 0.002685 27 C 0.003037 -0.013310 -0.183543 0.000480 0.004150 -0.026761 28 C -0.002151 0.001039 -0.066983 -0.000711 -0.000239 0.104325 29 C 0.019347 -0.008644 0.044735 0.003979 0.000377 -0.233859 30 C 0.001822 -0.004910 -0.040892 0.000111 0.000421 -0.224165 31 C 0.000616 -0.000434 0.006015 0.000053 -0.000002 0.028267 32 H -0.282737 -0.092090 0.266404 -0.063201 -0.008364 0.055309 33 H 0.050019 -0.044366 0.070471 0.034283 0.061776 -0.064482 34 H 0.112129 0.040080 0.126211 0.059983 -0.024673 -0.117456 35 H 0.019920 0.380821 0.022177 -0.002071 0.026587 -0.024957 36 H 0.058265 0.443170 -0.073844 0.046789 0.078417 -0.005161 37 H 0.001678 0.474774 0.017588 0.006278 -0.015708 -0.033697 38 H -0.044163 -0.020288 -0.019487 -0.016027 0.106610 -0.011168 39 H -0.037865 0.013884 0.001793 -0.007865 0.372514 0.002615 40 H -0.020172 0.002574 0.001515 -0.018815 0.000077 0.000775 41 H -0.031464 0.003586 0.001150 0.003633 -0.037110 0.000066 42 H -0.020659 -0.001754 -0.000129 0.004177 0.013527 0.002886 43 H 0.006332 -0.008437 -0.003201 0.002126 0.000444 -0.190099 44 H 0.003148 0.000436 0.000565 0.001369 0.001162 -0.000509 45 H -0.000726 0.000499 -0.005233 -0.000064 -0.000133 0.010961 46 H 0.009712 0.002601 -0.029144 -0.000314 -0.001994 -0.025208 47 H 0.000027 0.000025 0.001329 0.000004 -0.000001 -0.002363 48 H -0.000444 0.000356 0.004855 -0.000002 -0.000019 -0.000605 19 20 21 22 23 24 1 S -0.019451 0.008385 0.008758 -2.474287 -0.011098 0.317689 2 F -0.048715 -0.000753 -0.016648 -0.004196 0.044265 0.000153 3 F -0.146031 -0.126692 -0.001102 -0.000001 0.366507 -0.000000 4 O 0.018631 0.049593 -0.019929 0.014719 0.011915 -0.018133 5 N 0.035305 -0.042347 0.356972 0.014714 0.060391 0.000449 6 N 0.001089 0.001075 0.009504 0.077545 -0.000155 -0.200433 7 N 0.000302 -0.003987 -0.086329 0.018228 0.044525 -0.006040 8 N -0.000794 0.006190 0.137152 0.000269 -0.001430 -0.000046 9 N 0.000000 0.000000 -0.000000 0.000042 -0.000000 0.030445 10 C -0.929751 -0.086297 -0.174876 0.461118 -0.521550 -0.079581 11 C 0.185163 0.420424 -0.040971 -0.502359 -0.204526 0.077187 12 C 0.045044 0.310867 -0.348702 -0.485015 -0.383857 0.015544 13 C -2.056596 -1.849897 0.020800 0.219586 0.150448 -0.046173 14 C -0.058313 -0.125905 -0.004764 -0.098980 -0.031963 0.013063 15 C 0.273920 0.165621 -0.044716 1.604268 -0.073104 -0.407195 16 C -2.717737 -0.799652 -0.091306 0.088081 0.019143 -0.008403 17 C 0.108339 -0.497328 0.002950 0.015566 0.006454 0.003768 18 C 0.041159 0.022244 0.025975 -3.677849 -0.011779 1.159422 19 C 10.392321 0.287538 0.038803 -0.011125 -0.164167 0.000997 20 C 0.287538 7.942560 0.007654 -0.004624 0.161450 0.001176 21 C 0.038803 0.007654 5.590954 -0.012080 0.028174 0.000609 22 C -0.011125 -0.004624 -0.012080 10.671205 0.005299 -0.884094 23 C -0.164167 0.161450 0.028174 0.005299 6.983988 -0.000368 24 C 0.000997 0.001176 0.000609 -0.884094 -0.000368 6.774827 25 C 0.004686 -0.037451 -0.073773 0.001827 0.009586 -0.000771 26 C 0.000328 0.000259 0.000963 0.543438 -0.000079 0.355451 27 C -0.000536 0.000756 0.001895 -0.774429 0.000290 0.778489 28 C -0.000014 0.000001 0.000064 -0.487707 -0.000008 -0.397990 29 C 0.000022 -0.000772 -0.000470 0.310567 0.000121 -0.959424 30 C -0.000034 -0.000015 0.000040 0.028428 0.000015 -0.003248 31 C -0.000001 -0.000008 0.000002 0.016593 0.000001 -1.128303 32 H 0.241275 0.054638 -0.010929 0.122878 -0.008541 -0.000891 33 H -0.008969 -0.010077 -0.035351 0.011987 0.010453 0.006603 34 H -0.013177 -0.000691 0.025269 0.067116 0.013118 -0.008960 35 H -0.009007 0.008907 -0.000017 0.009700 0.003281 -0.006091 36 H -0.009809 -0.034581 0.001709 -0.005323 0.033058 0.001546 37 H 0.004292 -0.007468 0.000054 -0.000392 -0.000742 -0.000624 38 H -0.025110 0.058024 0.024140 0.002122 0.021185 -0.000463 39 H 0.029072 -0.068655 -0.005003 0.001706 -0.049574 -0.000311 40 H 0.459134 0.026263 -0.000797 -0.000560 -0.181167 0.000005 41 H 0.030982 0.410177 -0.000239 -0.000029 -0.084832 0.000006 42 H -0.001994 0.007903 0.361691 -0.000717 -0.003210 0.000180 43 H -0.000022 0.000015 -0.000578 0.591979 0.000046 -0.068585 44 H 0.001460 -0.001463 -0.025145 -0.000015 -0.000711 0.000056 45 H 0.000014 -0.000010 0.000091 -0.036589 -0.000002 -0.073754 46 H -0.000257 -0.001244 -0.000468 0.011258 -0.000051 -0.144299 47 H -0.000000 -0.000000 -0.000004 0.009345 0.000000 0.032281 48 H 0.000007 0.000027 0.000013 -0.000991 -0.000002 0.039093 25 26 27 28 29 30 1 S -0.000909 -0.251441 0.194884 0.024490 -0.032827 -0.045987 2 F -0.003051 0.000011 -0.000003 0.000001 -0.000006 0.000000 3 F -0.000022 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.025440 -0.002701 0.004106 -0.000537 0.007313 0.000568 5 N -0.140081 -0.000396 0.002407 -0.000040 0.000734 0.000232 6 N -0.000003 0.032997 0.117605 0.002652 0.036481 0.029762 7 N 0.412949 -0.000050 0.001680 -0.000397 0.003154 0.000448 8 N 0.257491 -0.000017 -0.000042 -0.000003 0.000007 -0.000000 9 N -0.000000 0.003995 -0.007500 -0.028992 -0.010200 0.562707 10 C 0.040807 -0.032310 0.024558 -0.006449 0.076458 0.015653 11 C -0.001012 -0.023018 -0.021641 -0.000864 -0.030171 -0.016486 12 C -0.176933 0.015644 0.023133 0.005410 -0.041043 -0.004917 13 C 0.086336 -0.010339 0.003037 -0.002151 0.019347 0.001822 14 C 0.001665 -0.029625 -0.013310 0.001039 -0.008644 -0.004910 15 C -0.002424 -0.632918 -0.183543 -0.066983 0.044735 -0.040892 16 C -0.000508 -0.001176 0.000480 -0.000711 0.003979 0.000111 17 C -0.007656 0.002421 0.004150 -0.000239 0.000377 0.000421 18 C -0.002487 0.002685 -0.026761 0.104325 -0.233859 -0.224165 19 C 0.004686 0.000328 -0.000536 -0.000014 0.000022 -0.000034 20 C -0.037451 0.000259 0.000756 0.000001 -0.000772 -0.000015 21 C -0.073773 0.000963 0.001895 0.000064 -0.000470 0.000040 22 C 0.001827 0.543438 -0.774429 -0.487707 0.310567 0.028428 23 C 0.009586 -0.000079 0.000290 -0.000008 0.000121 0.000015 24 C -0.000771 0.355451 0.778489 -0.397990 -0.959424 -0.003248 25 C 4.944662 -0.000201 0.000126 -0.000046 0.000763 0.000037 26 C -0.000201 6.164776 -0.503525 0.179482 0.030368 0.048416 27 C 0.000126 -0.503525 6.182171 0.169912 -0.043325 -0.019170 28 C -0.000046 0.179482 0.169912 7.098523 -1.227241 0.441286 29 C 0.000763 0.030368 -0.043325 -1.227241 7.358497 0.655593 30 C 0.000037 0.048416 -0.019170 0.441286 0.655593 7.093745 31 C 0.000006 -0.197099 -0.211001 0.189851 -0.005554 -3.289232 32 H -0.000329 0.013704 -0.011853 -0.001102 -0.000677 -0.000155 33 H -0.015573 -0.000204 -0.005426 0.001598 0.000287 0.001397 34 H 0.016041 -0.006608 0.003574 -0.001651 0.002642 0.000132 35 H -0.000147 -0.000189 0.001580 -0.000031 -0.001004 0.000473 36 H -0.000057 -0.000481 0.000676 0.000028 0.000210 0.000047 37 H 0.000163 0.000665 0.001872 0.000582 -0.000099 -0.000095 38 H -0.005807 -0.000150 0.001130 -0.000159 -0.003215 0.000055 39 H 0.000105 0.000184 -0.000115 -0.000036 0.000487 0.000032 40 H -0.000239 0.000004 -0.000005 0.000001 -0.000004 -0.000001 41 H -0.000156 -0.000001 -0.000010 0.000000 -0.000012 -0.000001 42 H -0.014758 0.000166 -0.000106 0.000013 -0.000052 0.000006 43 H 0.000067 0.095517 -0.021581 -0.035813 0.016274 0.013355 44 H 0.423895 -0.000048 -0.000108 0.000009 0.000056 0.000004 45 H 0.000009 0.398083 0.011136 0.057666 -0.022030 -0.006696 46 H 0.000194 -0.002598 0.410168 -0.020413 0.137242 0.006627 47 H 0.000000 -0.007234 -0.007235 0.374664 0.017284 -0.011506 48 H -0.000015 -0.001219 -0.018213 0.022411 0.373572 -0.010199 31 32 33 34 35 36 1 S -0.013863 -0.190894 -0.054192 -0.075429 0.001960 -0.007224 2 F -0.000000 0.024719 0.002741 -0.028928 -0.000507 0.001634 3 F -0.000000 -0.000030 0.000014 -0.000316 0.000057 -0.000908 4 O 0.000114 -0.011280 0.026992 0.009270 -0.016108 0.007303 5 N 0.000024 -0.019744 0.029530 0.081563 -0.000610 0.008912 6 N 0.002571 0.013574 -0.030504 0.007741 -0.010599 0.005288 7 N 0.000077 0.007729 0.017523 0.023420 0.002679 0.000117 8 N 0.000000 0.000712 0.010738 -0.011234 -0.000045 0.000068 9 N -0.221668 0.000000 -0.000001 0.000000 0.000000 0.000000 10 C 0.003725 -0.551038 0.216099 -0.118774 0.040920 0.033285 11 C -0.005469 0.371972 -0.043859 0.084667 -0.041242 -0.096887 12 C -0.001512 0.142193 0.005198 -0.087952 -0.032889 -0.066251 13 C 0.000616 -0.282737 0.050019 0.112129 0.019920 0.058265 14 C -0.000434 -0.092090 -0.044366 0.040080 0.380821 0.443170 15 C 0.006015 0.266404 0.070471 0.126211 0.022177 -0.073844 16 C 0.000053 -0.063201 0.034283 0.059983 -0.002071 0.046789 17 C -0.000002 -0.008364 0.061776 -0.024673 0.026587 0.078417 18 C 0.028267 0.055309 -0.064482 -0.117456 -0.024957 -0.005161 19 C -0.000001 0.241275 -0.008969 -0.013177 -0.009007 -0.009809 20 C -0.000008 0.054638 -0.010077 -0.000691 0.008907 -0.034581 21 C 0.000002 -0.010929 -0.035351 0.025269 -0.000017 0.001709 22 C 0.016593 0.122878 0.011987 0.067116 0.009700 -0.005323 23 C 0.000001 -0.008541 0.010453 0.013118 0.003281 0.033058 24 C -1.128303 -0.000891 0.006603 -0.008960 -0.006091 0.001546 25 C 0.000006 -0.000329 -0.015573 0.016041 -0.000147 -0.000057 26 C -0.197099 0.013704 -0.000204 -0.006608 -0.000189 -0.000481 27 C -0.211001 -0.011853 -0.005426 0.003574 0.001580 0.000676 28 C 0.189851 -0.001102 0.001598 -0.001651 -0.000031 0.000028 29 C -0.005554 -0.000677 0.000287 0.002642 -0.001004 0.000210 30 C -3.289232 -0.000155 0.001397 0.000132 0.000473 0.000047 31 C 11.619389 -0.000056 0.000259 0.000044 0.000077 -0.000010 32 H -0.000056 0.977189 -0.009810 -0.014544 -0.009411 -0.030234 33 H 0.000259 -0.009810 0.718978 -0.079348 -0.001321 0.002732 34 H 0.000044 -0.014544 -0.079348 0.890168 0.001981 -0.000050 35 H 0.000077 -0.009411 -0.001321 0.001981 0.631213 -0.030519 36 H -0.000010 -0.030234 0.002732 -0.000050 -0.030519 0.628881 37 H 0.000084 -0.018227 -0.000920 -0.001367 -0.009955 -0.013833 38 H 0.000041 -0.004925 -0.001817 -0.007668 0.009056 0.000741 39 H 0.000018 0.001995 0.001761 0.001418 -0.003841 -0.002000 40 H -0.000000 -0.004211 -0.000267 -0.003629 0.000101 -0.001140 41 H -0.000000 0.000444 -0.000967 0.000534 0.000459 -0.001679 42 H 0.000001 0.003950 0.007916 -0.037707 -0.000004 -0.000065 43 H 0.002429 0.010101 -0.004579 0.004707 -0.000148 -0.000194 44 H 0.000000 -0.000033 -0.003135 0.002752 -0.000039 -0.000007 45 H 0.015849 -0.000641 -0.000347 -0.000573 0.000035 -0.000013 46 H 0.020539 -0.001454 -0.001422 0.000179 -0.004615 0.000085 47 H -0.079289 0.000016 0.000002 0.000021 -0.000006 0.000000 48 H -0.081662 0.000011 -0.000093 0.000000 0.000192 -0.000011 37 38 39 40 41 42 1 S 0.007719 0.003244 -0.002853 0.001801 0.000218 0.000916 2 F -0.000926 0.000059 -0.001178 -0.017201 0.000668 0.007798 3 F -0.000003 0.000098 -0.005028 -0.012731 -0.011544 0.000015 4 O 0.004160 0.104646 0.023869 0.000138 -0.000348 -0.000449 5 N -0.001540 -0.005803 -0.003586 -0.003082 -0.002139 -0.043724 6 N 0.008384 -0.000902 0.002946 -0.000065 -0.000026 0.000341 7 N -0.000605 0.042663 -0.010076 -0.002180 -0.001549 -0.011422 8 N 0.000018 0.001764 0.001279 0.000136 -0.000008 0.005438 9 N -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C -0.018178 0.044132 0.005378 0.017702 0.024653 0.020554 11 C -0.068529 -0.038888 0.023721 0.006639 -0.007534 -0.002427 12 C 0.014850 -0.085522 0.012361 0.014699 0.007995 0.081479 13 C 0.001678 -0.044163 -0.037865 -0.020172 -0.031464 -0.020659 14 C 0.474774 -0.020288 0.013884 0.002574 0.003586 -0.001754 15 C 0.017588 -0.019487 0.001793 0.001515 0.001150 -0.000129 16 C 0.006278 -0.016027 -0.007865 -0.018815 0.003633 0.004177 17 C -0.015708 0.106610 0.372514 0.000077 -0.037110 0.013527 18 C -0.033697 -0.011168 0.002615 0.000775 0.000066 0.002886 19 C 0.004292 -0.025110 0.029072 0.459134 0.030982 -0.001994 20 C -0.007468 0.058024 -0.068655 0.026263 0.410177 0.007903 21 C 0.000054 0.024140 -0.005003 -0.000797 -0.000239 0.361691 22 C -0.000392 0.002122 0.001706 -0.000560 -0.000029 -0.000717 23 C -0.000742 0.021185 -0.049574 -0.181167 -0.084832 -0.003210 24 C -0.000624 -0.000463 -0.000311 0.000005 0.000006 0.000180 25 C 0.000163 -0.005807 0.000105 -0.000239 -0.000156 -0.014758 26 C 0.000665 -0.000150 0.000184 0.000004 -0.000001 0.000166 27 C 0.001872 0.001130 -0.000115 -0.000005 -0.000010 -0.000106 28 C 0.000582 -0.000159 -0.000036 0.000001 0.000000 0.000013 29 C -0.000099 -0.003215 0.000487 -0.000004 -0.000012 -0.000052 30 C -0.000095 0.000055 0.000032 -0.000001 -0.000001 0.000006 31 C 0.000084 0.000041 0.000018 -0.000000 -0.000000 0.000001 32 H -0.018227 -0.004925 0.001995 -0.004211 0.000444 0.003950 33 H -0.000920 -0.001817 0.001761 -0.000267 -0.000967 0.007916 34 H -0.001367 -0.007668 0.001418 -0.003629 0.000534 -0.037707 35 H -0.009955 0.009056 -0.003841 0.000101 0.000459 -0.000004 36 H -0.013833 0.000741 -0.002000 -0.001140 -0.001679 -0.000065 37 H 0.601459 -0.000688 0.000444 0.000119 -0.000207 -0.000034 38 H -0.000688 0.420149 -0.024772 -0.000443 0.000077 0.000960 39 H 0.000444 -0.024772 0.682433 0.002857 -0.001832 -0.000188 40 H 0.000119 -0.000443 0.002857 0.663652 0.001795 0.000034 41 H -0.000207 0.000077 -0.001832 0.001795 0.633321 -0.000044 42 H -0.000034 0.000960 -0.000188 0.000034 -0.000044 0.599361 43 H -0.001321 -0.000230 0.000045 -0.000004 0.000002 -0.000117 44 H 0.000022 -0.004386 -0.000522 -0.000010 0.000124 0.000668 45 H 0.000557 0.000105 -0.000003 0.000000 -0.000000 0.000013 46 H 0.001351 -0.005339 0.000711 0.000001 -0.000021 -0.000026 47 H -0.000018 -0.000013 0.000000 -0.000000 0.000000 -0.000001 48 H -0.000009 0.000226 -0.000030 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.212812 -0.000062 0.013828 -0.009046 0.000038 0.001371 2 F -0.000102 -0.000067 0.000002 -0.000009 -0.000000 0.000000 3 F -0.000000 -0.000021 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000316 0.001255 0.000183 0.004925 -0.000007 -0.000116 5 N -0.000331 0.027683 -0.000024 -0.000776 0.000001 0.000009 6 N 0.005546 -0.000116 0.007276 0.009042 -0.000390 -0.000779 7 N 0.000020 -0.045405 0.000051 -0.001274 -0.000004 -0.000008 8 N -0.000007 -0.021475 -0.000000 -0.000041 -0.000000 0.000001 9 N -0.000022 -0.000000 0.000032 -0.000307 -0.000435 0.000111 10 C 0.012568 0.012958 -0.003985 0.032751 0.000157 -0.002362 11 C -0.006529 0.000732 -0.002407 -0.011904 0.000169 0.000679 12 C -0.015910 -0.009861 0.004686 -0.012592 -0.000188 0.000940 13 C 0.006332 0.003148 -0.000726 0.009712 0.000027 -0.000444 14 C -0.008437 0.000436 0.000499 0.002601 0.000025 0.000356 15 C -0.003201 0.000565 -0.005233 -0.029144 0.001329 0.004855 16 C 0.002126 0.001369 -0.000064 -0.000314 0.000004 -0.000002 17 C 0.000444 0.001162 -0.000133 -0.001994 -0.000001 -0.000019 18 C -0.190099 -0.000509 0.010961 -0.025208 -0.002363 -0.000605 19 C -0.000022 0.001460 0.000014 -0.000257 -0.000000 0.000007 20 C 0.000015 -0.001463 -0.000010 -0.001244 -0.000000 0.000027 21 C -0.000578 -0.025145 0.000091 -0.000468 -0.000004 0.000013 22 C 0.591979 -0.000015 -0.036589 0.011258 0.009345 -0.000991 23 C 0.000046 -0.000711 -0.000002 -0.000051 0.000000 -0.000002 24 C -0.068585 0.000056 -0.073754 -0.144299 0.032281 0.039093 25 C 0.000067 0.423895 0.000009 0.000194 0.000000 -0.000015 26 C 0.095517 -0.000048 0.398083 -0.002598 -0.007234 -0.001219 27 C -0.021581 -0.000108 0.011136 0.410168 -0.007235 -0.018213 28 C -0.035813 0.000009 0.057666 -0.020413 0.374664 0.022411 29 C 0.016274 0.000056 -0.022030 0.137242 0.017284 0.373572 30 C 0.013355 0.000004 -0.006696 0.006627 -0.011506 -0.010199 31 C 0.002429 0.000000 0.015849 0.020539 -0.079289 -0.081662 32 H 0.010101 -0.000033 -0.000641 -0.001454 0.000016 0.000011 33 H -0.004579 -0.003135 -0.000347 -0.001422 0.000002 -0.000093 34 H 0.004707 0.002752 -0.000573 0.000179 0.000021 0.000000 35 H -0.000148 -0.000039 0.000035 -0.004615 -0.000006 0.000192 36 H -0.000194 -0.000007 -0.000013 0.000085 0.000000 -0.000011 37 H -0.001321 0.000022 0.000557 0.001351 -0.000018 -0.000009 38 H -0.000230 -0.004386 0.000105 -0.005339 -0.000013 0.000226 39 H 0.000045 -0.000522 -0.000003 0.000711 0.000000 -0.000030 40 H -0.000004 -0.000010 0.000000 0.000001 -0.000000 0.000000 41 H 0.000002 0.000124 -0.000000 -0.000021 0.000000 0.000001 42 H -0.000117 0.000668 0.000013 -0.000026 -0.000001 0.000000 43 H 0.833902 0.000003 -0.042880 -0.000138 0.002196 -0.000388 44 H 0.000003 0.621445 -0.000000 0.000073 0.000000 -0.000003 45 H -0.042880 -0.000000 0.686627 -0.001278 -0.012656 0.001903 46 H -0.000138 0.000073 -0.001278 0.676125 0.001789 -0.014667 47 H 0.002196 0.000000 -0.012656 0.001789 0.613479 -0.000653 48 H -0.000388 -0.000003 0.001903 -0.014667 -0.000653 0.609030 Mulliken charges: 1 1 S -0.550915 2 F -0.313481 3 F -0.334637 4 O -0.638198 5 N 0.346164 6 N -0.219361 7 N -0.480414 8 N -0.424837 9 N -0.286577 10 C 0.393121 11 C 0.121618 12 C -0.291197 13 C 0.254637 14 C -0.348505 15 C 0.986802 16 C 0.167373 17 C 0.016473 18 C -0.059363 19 C 0.021725 20 C -0.251830 21 C 0.349959 22 C 0.541775 23 C -0.240800 24 C 0.835142 25 C 0.257552 26 C -0.185934 27 C -0.070378 28 C -0.394429 29 C -0.475940 30 C 0.776295 31 C -0.671480 32 H 0.038587 33 H 0.127674 34 H 0.065975 35 H 0.043195 36 H 0.027318 37 H 0.048072 38 H 0.486205 39 H 0.041706 40 H 0.066701 41 H 0.061862 42 H 0.019593 43 H 0.016670 44 H 0.013265 45 H 0.000435 46 H -0.034476 47 H 0.069176 48 H 0.077683 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.550915 2 F -0.313481 3 F -0.334637 4 O -0.151993 5 N 0.346164 6 N -0.219361 7 N -0.480414 8 N -0.424837 9 N -0.286577 10 C 0.393121 11 C 0.160206 12 C -0.097548 13 C 0.254637 14 C -0.229921 15 C 0.986802 16 C 0.167373 17 C 0.058179 18 C -0.059363 19 C 0.088426 20 C -0.189968 21 C 0.369552 22 C 0.558445 23 C -0.240800 24 C 0.835142 25 C 0.270817 26 C -0.185500 27 C -0.104854 28 C -0.325253 29 C -0.398257 30 C 0.776295 31 C -0.671480 Electronic spatial extent (au): = 17581.3286 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2995 Y= -3.6471 Z= 5.2808 Tot= 8.3230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -263.7342 YY= -195.9538 ZZ= -171.5299 XY= -6.4971 XZ= 26.4679 YZ= -6.1089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3282 YY= 14.4522 ZZ= 38.8760 XY= -6.4971 XZ= 26.4679 YZ= -6.1089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -628.9829 YYY= 1.2561 ZZZ= -36.5179 XYY= 14.6138 XXY= -150.2458 XXZ= 237.8568 XZZ= -29.4220 YZZ= 14.5246 YYZ= -36.9001 XYZ= 27.7015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27106.7507 YYYY= -3235.6825 ZZZZ= -2014.5494 XXXY= -886.2026 XXXZ= 1675.5580 YYYX= 360.1690 YYYZ= 33.1003 ZZZX= 40.3588 ZZZY= 155.9909 XXYY= -4098.4207 XXZZ= -3548.6216 YYZZ= -860.1320 XXYZ= 98.8399 YYXZ= 67.2414 ZZXY= -64.4064 N-N= 3.076228836584D+03 E-N=-1.036057180006D+04 KE= 1.789447107566D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\30-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=chloroform)\\Ravuconazole_Conformer3D_CO MPOUND_CID_467825_B3LYP_opt_chloroform_UV\\0,1\S,0,0.759262,-1.788632, 2.573327\F,0,-3.574814,-1.117912,1.751764\F,0,-7.052549,-1.122864,-1.4 05401\O,0,-0.88203,0.262052,-1.28857\N,0,-2.111498,2.063638,0.702085\N ,0,1.54888,-1.025124,0.243737\N,0,-1.791308,2.766975,-0.420144\N,0,-3. 438889,3.816359,0.722266\N,0,8.65758,1.019072,-1.649277\C,0,-1.570865, -0.221844,-0.151416\C,0,-0.894437,-1.581162,0.25738\C,0,-1.432235,0.80 9485,1.004702\C,0,-3.05771,-0.467876,-0.480328\C,0,-0.816476,-2.551479 ,-0.935747\C,0,0.477237,-1.408288,0.87047\C,0,-3.986465,-0.899726,0.47 1617\C,0,-3.548646,-0.270462,-1.777058\C,0,2.662381,-0.99669,1.066527\ C,0,-5.327289,-1.127105,0.195726\C,0,-4.886923,-0.485094,-2.106414\C,0 ,-3.094679,2.706123,1.362916\C,0,2.421633,-1.379287,2.364922\C,0,-5.75 4505,-0.909985,-1.108739\C,0,3.956493,-0.572111,0.501942\C,0,-2.618351 ,3.803193,-0.360781\C,0,5.141223,-0.601699,1.260304\C,0,4.02072,-0.122 651,-0.829224\C,0,6.349491,-0.19392,0.713184\C,0,5.224547,0.287046,-1. 387258\C,0,6.400543,0.255144,-0.618691\C,0,7.645238,0.676373,-1.187524 \H,0,-1.536839,-2.021093,1.024856\H,0,-0.372158,1.022284,1.156656\H,0, -1.858022,0.424833,1.930451\H,0,-0.164094,-2.148552,-1.711266\H,0,-1.8 08308,-2.720584,-1.36188\H,0,-0.415545,-3.514112,-0.607294\H,0,-1.0631 59,1.220971,-1.357163\H,0,-2.850962,0.053128,-2.539709\H,0,-6.007481,- 1.459886,0.969973\H,0,-5.254768,-0.328886,-3.11386\H,0,-3.515328,2.339 377,2.288434\H,0,3.110588,-1.440099,3.194196\H,0,-2.621729,4.570505,-1 .122394\H,0,5.125915,-0.950503,2.287082\H,0,3.111255,-0.098495,-1.4171 56\H,0,7.255696,-0.222406,1.308117\H,0,5.260974,0.632785,-2.414564\\Ve rsion=ES64L-G16RevA.03\HF=-1795.8654109\RMSD=4.862e-09\PG=C01 [X(C22H1 7F2N5O1S1)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 1 days 6 hours 20 minutes 34.0 seconds. Elapsed time: 0 days 7 hours 35 minutes 35.9 seconds. File lengths (MBytes): RWF= 5042 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 20:56:17 2023.