Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-31542.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= 31544. 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 7-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_methanol_UV.chk ---------------------------------------------------------------------- # b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=meth anol) ---------------------------------------------------------------------- 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=3,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93483 8.07954 6.76641 F -1.99057 10.80344 2.72569 F 2.42893 9.27012 -0.05276 O 1.11159 8.45286 4.49588 N 1.10939 11.30194 5.05123 N 2.12826 11.11516 5.93342 N 2.61924 12.8027 4.51303 N -0.48222 7.37604 6.52242 N 3.7244 4.0274 11.95517 C 3.00569 12.03383 5.56868 C 1.42413 12.31418 4.21767 C -0.09433 10.4829 5.10006 C -0.03808 9.22055 4.18155 C -1.34251 8.36706 4.40892 C -1.40458 7.13394 3.48446 C -1.45308 7.92681 5.84992 C -2.15215 7.3473 8.11709 C -0.84977 7.04265 7.815 C 2.95399 4.53762 11.25911 C 0.12929 6.4042 8.71195 C -0.1242 6.26712 10.08732 C 0.79507 5.65569 10.92465 C 2.00243 5.16714 10.39992 C 2.27049 5.30175 9.02979 C 1.34187 5.91413 8.20072 C 0.08949 9.63709 2.71187 C 1.21176 9.26259 1.96563 C 1.32188 9.65223 0.64205 C 0.3607 10.40976 -0.00431 C -0.7624 10.79092 0.72498 C -0.87183 10.40281 2.04944 H 3.94738 12.15701 6.08206 H 0.76745 12.66166 3.43575 H 0.92617 7.9813 5.33037 H -2.19825 9.00635 4.18851 H -2.6948 7.17611 9.03269 H -1.04226 6.64926 10.51519 H 0.58677 5.55944 11.98269 H 3.20009 4.92598 8.62102 H 1.55163 6.0097 7.14409 H 1.98793 8.66806 2.425 H 0.48374 10.69308 -1.04142 H -1.54953 11.38317 0.27624 H -0.94523 11.109 4.8355 H -0.20943 10.16939 6.13596 H -0.54588 6.48107 3.64747 H -2.31399 6.56448 3.6856 H -1.41918 7.43649 2.4363 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934833 8.079543 6.766405 2 9 0 -1.990572 10.803435 2.725689 3 9 0 2.428927 9.270118 -0.052757 4 8 0 1.111585 8.452862 4.495877 5 7 0 1.109391 11.301936 5.051231 6 7 0 2.128260 11.115157 5.933418 7 7 0 2.619238 12.802703 4.513030 8 7 0 -0.482218 7.376039 6.522418 9 7 0 3.724398 4.027400 11.955167 10 6 0 3.005695 12.033826 5.568682 11 6 0 1.424128 12.314179 4.217672 12 6 0 -0.094328 10.482897 5.100062 13 6 0 -0.038081 9.220551 4.181550 14 6 0 -1.342505 8.367060 4.408915 15 6 0 -1.404575 7.133935 3.484455 16 6 0 -1.453083 7.926806 5.849915 17 6 0 -2.152149 7.347297 8.117092 18 6 0 -0.849769 7.042648 7.814997 19 6 0 2.953990 4.537623 11.259109 20 6 0 0.129287 6.404202 8.711950 21 6 0 -0.124198 6.267120 10.087323 22 6 0 0.795068 5.655693 10.924650 23 6 0 2.002426 5.167138 10.399917 24 6 0 2.270487 5.301751 9.029787 25 6 0 1.341866 5.914133 8.200723 26 6 0 0.089494 9.637093 2.711871 27 6 0 1.211756 9.262586 1.965628 28 6 0 1.321879 9.652232 0.642051 29 6 0 0.360700 10.409757 -0.004305 30 6 0 -0.762401 10.790923 0.724980 31 6 0 -0.871827 10.402811 2.049442 32 1 0 3.947381 12.157007 6.082058 33 1 0 0.767447 12.661660 3.435745 34 1 0 0.926173 7.981301 5.330373 35 1 0 -2.198251 9.006354 4.188509 36 1 0 -2.694801 7.176109 9.032689 37 1 0 -1.042265 6.649264 10.515191 38 1 0 0.586774 5.559435 11.982691 39 1 0 3.200088 4.925977 8.621024 40 1 0 1.551630 6.009701 7.144090 41 1 0 1.987926 8.668062 2.425004 42 1 0 0.483737 10.693079 -1.041420 43 1 0 -1.549529 11.383171 0.276240 44 1 0 -0.945226 11.109005 4.835497 45 1 0 -0.209433 10.169392 6.135957 46 1 0 -0.545880 6.481068 3.647471 47 1 0 -2.313988 6.564480 3.685602 48 1 0 -1.419176 7.436493 2.436296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963729 0.000000 3 F 8.757189 5.440845 0.000000 4 O 4.654907 4.275762 4.805556 0.000000 5 N 5.448063 3.907227 5.649792 2.902696 0.000000 6 N 5.961856 5.229864 6.271273 3.191859 1.360601 7 N 7.631097 5.333105 5.775966 4.603741 2.195814 8 N 2.563156 5.332666 7.436076 2.794034 4.484448 9 N 9.364212 12.796828 13.166418 9.058284 10.364433 10 C 7.236074 5.878704 6.290574 4.190688 2.097472 11 C 6.590047 4.021012 5.339709 3.883922 1.348524 12 C 4.076920 3.055509 5.864230 2.437275 1.456760 13 C 4.046548 2.904699 4.900810 1.417702 2.530850 14 C 2.859359 3.031363 5.911491 2.457129 3.877868 15 C 3.742601 3.792670 5.636567 3.015560 5.113418 16 C 1.748961 4.280733 7.191386 2.947486 4.312270 17 C 1.724278 6.406108 9.561900 4.998743 5.972965 18 C 2.553858 6.430086 8.809825 4.105140 5.442265 19 C 8.210227 11.684535 12.273162 8.029001 9.364626 20 C 3.997592 7.725437 9.503784 4.789279 6.192678 21 C 4.713071 8.846195 10.879231 6.129347 7.227263 22 C 6.089188 10.073827 11.672062 7.018081 8.153276 23 C 6.786828 10.325001 11.237203 6.815223 8.187900 24 C 6.319366 9.389718 9.912903 5.641710 7.292412 25 C 5.003641 8.061415 8.975760 4.497117 6.245139 26 C 5.292614 2.384789 3.640163 2.372710 3.047047 27 C 6.453003 3.634118 2.356998 2.658542 3.700050 28 C 7.622379 4.079111 1.361736 4.041619 4.712488 29 C 7.882446 3.624407 2.361925 4.964363 5.187964 30 C 6.969208 2.347636 3.619710 4.816432 4.741433 31 C 5.648301 1.367260 4.073967 3.704223 3.707342 32 H 8.028631 6.953895 6.948078 4.927312 3.138142 33 H 6.767272 3.400566 5.141276 4.353882 2.139058 34 H 4.120583 4.822470 5.735626 0.976284 3.337380 35 H 2.836737 2.326472 6.282411 3.369843 4.117582 36 H 2.451500 7.309698 10.638740 6.058163 6.880867 37 H 4.436317 8.878782 11.428017 6.642603 7.492118 38 H 6.779550 10.946887 12.728500 8.043614 9.016351 39 H 7.142958 9.810323 9.731430 5.815290 7.600480 40 H 4.955325 7.419525 7.949502 3.629836 5.708186 41 H 6.589968 4.525337 2.587712 2.258938 3.821804 42 H 8.915118 4.508380 2.605002 6.006199 6.154880 43 H 7.413182 2.555467 4.516785 5.785635 5.465985 44 H 4.106651 2.374323 6.217833 3.376523 2.074901 45 H 3.491810 3.899281 6.787475 2.716878 2.049044 46 H 4.241458 4.649696 5.506357 2.712002 5.286893 47 H 3.488870 4.358299 6.617480 3.994632 6.002329 48 H 4.632556 3.427323 4.936138 3.417548 5.307842 6 7 8 9 10 6 N 0.000000 7 N 2.259729 0.000000 8 N 4.598100 6.565467 0.000000 9 N 9.436388 11.559097 7.643544 0.000000 10 C 1.321695 1.361955 5.896620 10.266771 0.000000 11 C 2.208447 1.324455 5.773321 11.568525 2.098852 12 C 2.456447 3.617948 3.438913 10.161131 3.497875 13 C 3.369215 4.472475 3.013162 10.077410 4.370723 14 C 4.682132 5.948208 2.487792 10.072342 5.804918 15 C 5.859050 7.027373 3.184113 10.378337 6.914001 16 C 4.795683 6.491951 1.303144 8.904256 6.068559 17 C 6.106317 8.094248 2.309216 7.764428 7.420330 18 C 5.384638 7.491010 1.384559 6.867003 6.694953 19 C 8.503456 10.673949 6.503874 1.156872 9.411519 20 C 5.823163 8.048081 2.472338 5.393743 7.060207 21 C 6.769930 9.017374 3.750524 4.828755 7.966759 22 C 7.516352 9.773240 4.895988 3.506320 8.617067 23 C 7.439380 9.661146 5.107612 2.585149 8.455695 24 C 6.588127 8.762819 4.262271 3.506519 7.605302 25 C 5.727979 7.917269 2.877700 4.830328 6.866339 26 C 4.088961 4.434508 4.467604 11.407002 4.733912 27 C 4.473853 4.582869 5.214685 11.554715 4.886715 28 C 5.548780 5.156848 6.558547 12.860693 5.725288 29 C 6.235256 5.588694 7.246521 13.967030 6.379011 30 C 5.965641 5.461874 6.734257 13.856179 6.261374 31 C 4.959156 4.900641 5.414855 12.644941 5.484564 32 H 2.101606 2.154701 6.532451 10.031632 1.079584 33 H 3.237569 2.146990 6.247160 12.484973 3.154893 34 H 3.410239 5.174982 1.941875 8.206783 4.561158 35 H 5.119615 6.142132 3.324128 10.963062 6.176692 36 H 6.955825 8.962415 3.352157 7.724077 8.251813 37 H 7.140663 9.343305 4.096839 5.627502 8.357478 38 H 8.356789 10.601494 5.852980 3.491787 9.429127 39 H 6.832129 8.902573 4.895542 3.492685 7.737965 40 H 5.278628 7.362550 2.527824 5.638874 6.394239 41 H 4.279829 4.674790 4.955778 10.741280 4.716665 42 H 7.178508 6.313699 8.315496 14.961432 7.200786 43 H 6.752898 6.110980 7.497399 14.775622 7.013085 44 H 3.263707 3.959546 4.122513 11.074485 4.123425 45 H 2.529882 4.191610 2.833123 9.330718 3.759649 46 H 5.818192 7.122516 3.011702 9.657824 6.865702 47 H 6.744991 7.996048 3.472972 10.549151 7.858674 48 H 6.192474 7.029781 4.192605 11.344037 7.108220 11 12 13 14 15 11 C 0.000000 12 C 2.537305 0.000000 13 C 3.421972 1.562161 0.000000 14 C 4.823959 2.551940 1.575330 0.000000 15 C 5.947613 3.942395 2.589829 1.542425 0.000000 16 C 5.494689 2.990334 2.541545 1.510805 2.495275 17 C 7.257076 4.813428 4.844260 3.930142 4.697416 18 C 6.774983 4.447120 4.313240 3.687581 4.366891 19 C 10.601752 9.086935 8.998563 8.947045 9.283489 20 C 7.536775 5.452659 5.337074 4.953291 5.496540 21 C 8.568374 6.530424 6.603660 6.175624 6.781489 22 C 9.471785 7.617004 7.672793 7.373977 7.898109 23 C 9.467564 7.793724 7.698176 7.571008 7.956102 24 C 8.546749 6.919491 6.647697 6.618330 6.900267 25 C 7.538704 5.705292 5.384274 5.253618 5.592320 26 C 3.348951 2.540203 1.532886 2.558039 3.015780 27 C 3.798555 3.608281 2.544439 3.646350 3.699078 28 C 4.458866 4.750738 3.816267 4.789559 4.674894 29 C 4.752136 5.125130 4.369739 5.152672 5.100848 30 C 4.393190 4.436501 3.865046 4.447810 4.626084 31 C 3.691336 3.149159 2.576578 3.151656 3.609520 32 H 3.141249 4.483567 5.302699 6.719077 7.786028 33 H 1.078602 2.873955 3.611971 4.882883 5.939343 34 H 4.501099 2.711540 1.945590 2.478870 3.091574 35 H 4.905526 2.727196 2.170775 1.090677 2.152107 36 H 8.157802 5.758721 5.896732 4.962495 5.696434 37 H 8.822307 6.702160 6.909046 6.350399 7.056729 38 H 10.325853 8.489697 8.640140 8.304635 8.869303 39 H 8.782316 7.357290 6.974097 7.086471 7.243089 40 H 6.951735 5.186204 4.649019 4.627563 4.836939 41 H 4.101914 3.845171 2.737773 3.888223 3.871052 42 H 5.583041 6.172207 5.451610 6.200942 6.059437 43 H 5.024370 5.118336 4.713051 5.120428 5.326318 44 H 2.729101 1.089052 2.194725 2.803224 4.223446 45 H 3.308844 1.088399 2.179304 2.741337 4.203906 46 H 6.183142 4.281186 2.836876 2.184348 1.090948 47 H 6.878637 4.720337 3.532765 2.171694 1.091683 48 H 5.920262 4.258104 2.852402 2.182443 1.091051 16 17 18 19 20 16 C 0.000000 17 C 2.442256 0.000000 18 C 2.237693 1.371228 0.000000 19 C 7.756819 6.621117 5.710135 0.000000 20 C 3.607418 2.539337 1.473326 4.236872 0.000000 21 C 4.740899 3.026744 2.508259 3.720146 1.405239 22 C 5.997089 4.407947 3.781412 2.454157 2.428903 23 C 6.344984 5.217746 4.281865 1.428277 2.808596 24 C 5.555850 4.957518 3.773915 2.453761 2.429230 25 C 4.169999 3.777445 2.495114 3.721216 1.404232 26 C 3.892550 6.283673 5.801315 10.356892 6.815726 27 C 4.896260 7.268060 6.587346 10.570215 7.406413 28 C 6.148118 8.559079 7.935814 11.897266 8.780390 29 C 6.612620 9.036048 8.599078 12.964243 9.595370 30 C 5.911444 8.272441 8.020320 12.801687 9.155879 31 C 4.572970 6.913159 6.673291 11.569584 7.834546 32 H 6.863928 8.029878 7.223046 9.265187 7.388433 33 H 5.760018 7.660385 7.305240 11.488515 8.209834 34 H 2.435930 4.200456 3.195058 7.149886 3.815407 35 H 2.116830 4.264781 4.338889 9.823875 5.714031 36 H 3.497922 1.078005 2.214662 6.620226 2.945197 37 H 4.854450 2.733125 2.735480 4.580665 2.164317 38 H 6.883052 5.063695 4.651156 2.677944 3.408911 39 H 6.191609 5.896031 4.640185 2.677849 3.409287 40 H 3.791897 4.056338 2.698854 4.589881 2.153341 41 H 4.911214 7.161320 6.304483 9.799756 6.935798 42 H 7.674245 10.100520 9.671608 13.974792 10.660597 43 H 6.559086 8.839140 8.727122 13.702796 9.938298 44 H 3.378365 5.135755 5.042003 9.982472 6.190043 45 H 2.580248 3.957684 3.606346 8.244438 4.574618 46 H 2.786384 4.827832 4.216159 8.600180 5.109864 47 H 2.698396 4.503010 4.407322 9.445515 5.591016 48 H 3.448819 5.728582 5.423077 10.264992 6.545777 21 22 23 24 25 21 C 0.000000 22 C 1.385644 0.000000 23 C 2.414582 1.404188 0.000000 24 C 2.790132 2.427476 1.402581 0.000000 25 C 2.415202 2.790261 2.414704 1.387334 0.000000 26 C 8.111700 9.154186 9.096475 7.966680 6.749545 27 C 8.758968 9.666819 9.409308 8.167709 7.078522 28 C 10.137223 11.044532 10.760816 9.496350 8.432515 29 C 10.919594 11.926100 11.765549 10.552432 9.407221 30 C 10.417560 11.525171 11.527169 10.406692 9.170483 31 C 9.070304 10.202107 10.266647 9.198922 7.930128 32 H 8.204308 8.697980 8.443046 7.648243 7.088789 33 H 9.269771 10.255147 10.304985 9.365933 8.280344 34 H 5.164327 6.059833 5.897297 4.761600 3.561586 35 H 6.826500 8.097066 8.424183 7.558550 6.179977 36 H 2.923442 4.250925 5.288593 5.307289 4.310386 37 H 1.082567 2.128528 3.388234 3.872537 3.403125 38 H 2.144462 1.082637 2.159431 3.408949 3.872887 39 H 3.872928 3.409296 2.158011 1.082798 2.146181 40 H 3.396658 3.871736 3.393161 2.138645 1.081484 41 H 8.302814 9.096222 8.709530 7.418561 6.431209 42 H 11.991981 12.986879 12.796352 11.562357 10.439919 43 H 11.156294 12.316240 12.399366 11.322578 10.053257 44 H 7.190244 8.357333 8.657783 7.852202 6.598654 45 H 5.554123 6.656882 6.935144 6.182086 4.977652 46 H 6.457188 7.445584 7.335925 6.188056 4.961563 47 H 6.772417 7.930696 8.103457 7.153475 5.845899 48 H 7.847459 8.951328 8.959721 7.851424 6.570354 26 27 28 29 30 26 C 0.000000 27 C 1.398787 0.000000 28 C 2.408974 1.384127 0.000000 29 C 2.836930 2.433297 1.384011 0.000000 30 C 2.450466 2.787888 2.376493 1.392300 0.000000 31 C 1.396164 2.376648 2.712280 2.395214 1.384487 32 H 5.708889 5.727680 6.539177 7.277429 7.262680 33 H 3.183020 3.729927 4.143522 4.131641 3.631575 34 H 3.209086 3.611753 4.992891 5.888629 5.652867 35 H 2.795008 4.078603 5.038436 5.108567 4.152395 36 H 7.332222 8.340139 9.626407 10.072727 9.263859 37 H 8.432070 9.219820 10.587062 11.259192 10.633903 38 H 10.140152 10.697919 12.078969 12.933090 12.486985 39 H 8.172423 8.188647 9.461985 10.608028 10.604076 40 H 5.911039 6.124806 7.456362 8.478111 8.331854 41 H 2.150665 1.080243 2.142692 3.403367 3.867935 42 H 3.918894 3.408615 2.149400 1.082135 2.163932 43 H 3.415770 3.869833 3.372677 2.162225 1.082449 44 H 2.783336 4.037076 4.984671 5.061430 4.126857 45 H 3.478083 4.498191 5.726725 6.171357 5.474554 46 H 3.352543 3.695230 4.751563 5.439849 5.211783 47 H 4.020675 4.761193 5.658352 5.962845 5.388462 48 H 2.682288 3.236966 3.955022 4.238489 3.822585 31 32 33 34 35 31 C 0.000000 32 H 6.524106 0.000000 33 H 3.116321 4.167688 0.000000 34 H 4.456571 5.208575 5.051789 0.000000 35 H 2.878385 7.161071 4.766894 3.480892 0.000000 36 H 7.905731 8.811024 8.567626 5.240890 5.202157 37 H 9.262131 8.653581 9.462691 5.703631 6.849751 38 H 11.146984 9.467793 11.114159 7.087592 8.965874 39 H 9.474275 7.700168 9.625261 5.033297 8.089421 40 H 7.150384 6.682582 7.656065 2.750995 5.637109 41 H 3.365797 5.420908 4.296509 3.168616 4.555049 42 H 3.387512 8.055051 4.899062 6.938965 6.114757 43 H 2.136500 8.032581 4.121333 6.576175 4.623413 44 H 2.875100 5.156532 2.702460 3.678256 2.531760 45 H 4.146427 4.607887 3.802215 2.593513 3.016721 46 H 4.247353 7.637597 6.322134 2.692545 3.065962 47 H 4.414706 8.730642 6.836174 3.900166 2.495808 48 H 3.041100 8.023389 5.751747 3.764726 2.478240 36 37 38 39 40 36 H 0.000000 37 H 2.281722 0.000000 38 H 4.699455 2.448479 0.000000 39 H 6.323154 4.955315 4.304821 0.000000 40 H 4.791606 4.301355 4.954366 2.464387 0.000000 41 H 8.235008 8.871794 10.147717 7.339155 5.433876 42 H 11.133726 12.338411 13.999728 11.575874 9.490890 43 H 9.781943 11.291736 13.248422 11.571069 9.255200 44 H 6.012080 7.222024 9.177534 8.351268 6.129176 45 H 4.850552 5.680018 7.487987 6.730066 4.628251 46 H 5.839650 6.887689 8.462163 6.417695 4.104641 47 H 5.395410 6.947500 8.846820 7.579454 5.216505 48 H 6.723646 8.125905 9.933823 8.117336 5.746716 41 42 43 44 45 41 H 0.000000 42 H 4.287117 0.000000 43 H 4.950009 2.519251 0.000000 44 H 4.513542 6.062432 4.607296 0.000000 45 H 4.566569 7.229763 6.132324 1.765067 0.000000 46 H 3.563361 6.386458 6.033500 4.794652 4.462006 47 H 4.951831 6.871487 5.952137 4.883490 4.840329 48 H 3.622876 5.130394 4.501011 4.412271 4.756018 46 47 48 46 H 0.000000 47 H 1.770485 0.000000 48 H 1.772689 1.766879 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): 0.2256805 0.0705549 0.0648355 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 3100.7173242274 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.08D-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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3625 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1444 989. Error on total polarization charges = 0.02271 SCF Done: E(RB3LYP) = -1795.87225096 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0035 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 0.11823334D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3625 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1444 989. 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 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 136 NMult 130 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 -1.7533 1.1807 -1.5482 6.8653 0.6830 2 -0.2176 -0.1585 0.5747 0.4027 0.0444 3 -0.2806 0.3166 -0.5566 0.4888 0.0542 4 -0.0071 -0.3552 0.5843 0.4676 0.0547 5 0.2273 -0.2343 0.3802 0.2511 0.0300 6 0.1167 -0.2593 0.6785 0.5412 0.0666 7 0.1806 -0.1307 0.0661 0.0541 0.0067 8 -0.1860 0.2046 -0.2103 0.1207 0.0151 9 0.3389 -0.2481 0.1693 0.2051 0.0259 10 0.2072 -0.2162 -0.0585 0.0931 0.0120 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2617 -0.1758 0.2307 0.1526 0.6816 2 0.0367 0.0262 -0.0951 0.0111 0.0446 3 0.0466 -0.0525 0.0927 0.0135 0.0542 4 0.0022 0.0626 -0.1035 0.0146 0.0556 5 -0.0407 0.0420 -0.0684 0.0081 0.0301 6 -0.0221 0.0480 -0.1262 0.0187 0.0675 7 -0.0332 0.0239 -0.0120 0.0018 0.0065 8 0.0350 -0.0388 0.0401 0.0043 0.0154 9 -0.0642 0.0475 -0.0319 0.0074 0.0260 10 -0.0403 0.0410 0.0118 0.0035 0.0119 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6516 4.2727 -3.1025 2 -1.8272 -0.1108 -0.6885 3 2.0077 0.9491 -0.5096 4 -2.5440 -0.8035 -0.3263 5 -1.5127 -0.7768 0.4759 6 -2.2935 -0.0614 0.4750 7 -0.5413 -0.9668 0.2866 8 1.0130 0.4224 -0.6040 9 -1.3710 -1.2476 0.5121 10 -0.5673 -1.3148 0.2746 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0602 -4.3066 7.5377 2.9041 4.7408 -0.1346 2 -0.2478 0.8459 -2.1912 0.6156 0.5177 -1.0910 3 0.1359 -1.3737 2.5864 0.4260 0.9111 0.4329 4 -0.6727 1.8489 -1.3412 0.4174 -0.0756 -1.0074 5 -0.1297 1.0741 -1.9390 -0.3743 -0.7999 -0.2429 6 0.0063 1.5422 -1.9816 -0.4569 -0.1980 -1.8336 7 -0.1863 0.4296 -1.2536 -0.0630 -0.8454 0.7560 8 0.1548 -1.3249 0.1240 0.5102 0.2222 0.5333 9 -0.2682 1.1814 -0.7913 -0.6866 -1.1655 0.3481 10 -0.0441 1.0502 0.0222 -0.2346 -0.9186 0.9592 <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 86.4793 138.2265 -165.5120 19.7313 89.76 2 -20.4384 36.3816 -34.8665 -6.3078 91.23 3 -20.7087 57.2675 -51.7181 -5.0531 90.77 4 -110.8041 139.5565 -117.5547 -29.6008 93.89 5 -11.8039 26.2520 -28.6177 -4.7232 91.30 6 8.1804 -50.8659 -4.4115 -15.6990 92.20 7 -10.6322 -21.5410 -0.6512 -10.9415 100.17 8 -21.7150 17.6719 -15.5266 -6.5232 93.61 9 3.1217 51.0502 -7.9151 15.4190 85.70 10 -28.9517 -17.9898 -55.1375 -34.0263 108.96 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 7007.4474 -3567.6138 -3396.7670 14.3556 2 -281.1443 -12.4169 279.8089 -4.5841 3 398.3500 -212.4700 -200.6050 -4.9084 4 -12.8581 -201.8486 134.8259 -26.6269 5 243.1009 -128.7101 -127.9526 -4.5206 6 189.3036 -11.2541 -227.8991 -16.6165 7 69.1331 -89.3368 -13.4086 -11.2041 8 133.2626 -61.1046 -89.8220 -5.8880 9 328.5967 -218.8502 -61.3221 16.1415 10 83.1403 -201.0197 11.3609 -35.5061 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4589 -0.2075 -0.3571 1.0235 0.6823 2 -0.0080 -0.0042 -0.0547 0.0668 0.0445 3 -0.0131 -0.0166 -0.0516 0.0813 0.0542 4 -0.0000 -0.0222 -0.0604 0.0827 0.0551 5 -0.0092 -0.0098 -0.0260 0.0451 0.0301 6 -0.0026 -0.0124 -0.0856 0.1006 0.0671 7 -0.0060 -0.0031 -0.0008 0.0099 0.0066 8 -0.0065 -0.0079 -0.0084 0.0229 0.0153 9 -0.0217 -0.0118 -0.0054 0.0389 0.0259 10 -0.0084 -0.0089 -0.0007 0.0179 0.0119 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0608 eV 305.32 nm f=0.6830 =0.000 113 -> 114 0.69866 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72302016 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 4.5031 eV 275.33 nm f=0.0444 =0.000 109 -> 114 0.35428 112 -> 114 0.15031 113 -> 115 0.52715 113 -> 116 -0.15543 113 -> 117 0.17946 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5283 eV 273.80 nm f=0.0542 =0.000 112 -> 114 0.68472 113 -> 115 -0.12686 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7772 eV 259.53 nm f=0.0547 =0.000 109 -> 114 -0.40153 113 -> 115 0.41845 113 -> 116 0.13372 113 -> 117 -0.32886 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8786 eV 254.14 nm f=0.0300 =0.000 111 -> 114 0.69640 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0259 eV 246.69 nm f=0.0666 =0.000 106 -> 114 -0.12070 109 -> 114 0.10324 110 -> 114 0.32126 110 -> 118 0.16288 112 -> 115 -0.28485 112 -> 116 -0.27858 113 -> 116 0.38143 113 -> 117 0.13046 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0487 eV 245.58 nm f=0.0067 =0.000 106 -> 114 -0.18696 110 -> 114 0.56639 112 -> 115 0.10976 112 -> 116 0.18295 113 -> 116 -0.25661 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1083 eV 242.71 nm f=0.0151 =0.000 110 -> 118 -0.14235 112 -> 115 0.39672 112 -> 116 0.25116 113 -> 116 0.47421 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1601 eV 240.27 nm f=0.0259 =0.000 103 -> 114 -0.10629 106 -> 114 0.56900 106 -> 115 0.12243 107 -> 114 0.18890 109 -> 114 -0.10995 110 -> 114 0.22657 113 -> 117 0.13498 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2465 eV 236.32 nm f=0.0120 =0.000 107 -> 114 0.10037 108 -> 114 0.14468 109 -> 114 -0.14818 110 -> 118 -0.12492 111 -> 115 0.11947 112 -> 115 -0.36777 112 -> 116 0.38445 112 -> 117 0.12244 113 -> 117 0.23746 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90326 -24.70849 -24.70192 -19.13410 -14.41288 Alpha occ. eigenvalues -- -14.34971 -14.33886 -14.32772 -14.31874 -10.27612 Alpha occ. eigenvalues -- -10.27230 -10.27185 -10.26134 -10.24764 -10.23460 Alpha occ. eigenvalues -- -10.23157 -10.22938 -10.22879 -10.22790 -10.22031 Alpha occ. eigenvalues -- -10.21706 -10.21437 -10.21337 -10.20605 -10.20571 Alpha occ. eigenvalues -- -10.20139 -10.19989 -10.19872 -10.19722 -10.19619 Alpha occ. eigenvalues -- -10.17251 -7.98842 -5.95113 -5.94752 -5.94492 Alpha occ. eigenvalues -- -1.24349 -1.23707 -1.09233 -1.04831 -0.99147 Alpha occ. eigenvalues -- -0.93011 -0.91853 -0.89217 -0.89093 -0.85819 Alpha occ. eigenvalues -- -0.83593 -0.82106 -0.81196 -0.78936 -0.77707 Alpha occ. eigenvalues -- -0.77084 -0.75385 -0.74202 -0.68714 -0.67282 Alpha occ. eigenvalues -- -0.65661 -0.64749 -0.63979 -0.63943 -0.61991 Alpha occ. eigenvalues -- -0.60884 -0.60299 -0.57429 -0.57270 -0.55850 Alpha occ. eigenvalues -- -0.55202 -0.54899 -0.53421 -0.52913 -0.51026 Alpha occ. eigenvalues -- -0.50238 -0.49359 -0.49233 -0.48424 -0.48041 Alpha occ. eigenvalues -- -0.47451 -0.47121 -0.46223 -0.45562 -0.45468 Alpha occ. eigenvalues -- -0.44795 -0.44566 -0.44394 -0.43994 -0.43684 Alpha occ. eigenvalues -- -0.42973 -0.41903 -0.41586 -0.41471 -0.40278 Alpha occ. eigenvalues -- -0.39717 -0.39166 -0.39019 -0.38400 -0.38023 Alpha occ. eigenvalues -- -0.37544 -0.37346 -0.36660 -0.36524 -0.35473 Alpha occ. eigenvalues -- -0.35154 -0.34811 -0.31498 -0.31053 -0.30369 Alpha occ. eigenvalues -- -0.29991 -0.29905 -0.29721 -0.28362 -0.28043 Alpha occ. eigenvalues -- -0.27590 -0.26046 -0.24382 Alpha virt. eigenvalues -- -0.08133 -0.05182 -0.04220 -0.03334 -0.02404 Alpha virt. eigenvalues -- -0.01802 -0.01396 -0.00895 -0.00071 0.00374 Alpha virt. eigenvalues -- 0.00723 0.00775 0.00954 0.01151 0.01372 Alpha virt. eigenvalues -- 0.02058 0.02212 0.02311 0.02563 0.02722 Alpha virt. eigenvalues -- 0.02998 0.03422 0.03983 0.04206 0.04446 Alpha virt. eigenvalues -- 0.05034 0.05160 0.05310 0.05535 0.06015 Alpha virt. eigenvalues -- 0.06162 0.06340 0.06927 0.07140 0.07217 Alpha virt. eigenvalues -- 0.07644 0.07868 0.08115 0.08217 0.08752 Alpha virt. eigenvalues -- 0.08996 0.09098 0.09678 0.09803 0.09947 Alpha virt. eigenvalues -- 0.10223 0.10306 0.10506 0.10656 0.10871 Alpha virt. eigenvalues -- 0.11080 0.11407 0.11579 0.11767 0.11982 Alpha virt. eigenvalues -- 0.12077 0.12364 0.12460 0.12560 0.12755 Alpha virt. eigenvalues -- 0.12861 0.13060 0.13189 0.13258 0.13487 Alpha virt. eigenvalues -- 0.13793 0.13983 0.14170 0.14333 0.14694 Alpha virt. eigenvalues -- 0.14732 0.14930 0.15251 0.15417 0.15635 Alpha virt. eigenvalues -- 0.15795 0.15963 0.16067 0.16390 0.16608 Alpha virt. eigenvalues -- 0.16970 0.17102 0.17190 0.17473 0.17800 Alpha virt. eigenvalues -- 0.18023 0.18237 0.18381 0.18568 0.18733 Alpha virt. eigenvalues -- 0.18865 0.19227 0.19418 0.19482 0.19963 Alpha virt. eigenvalues -- 0.20259 0.20364 0.20437 0.20801 0.20830 Alpha virt. eigenvalues -- 0.21582 0.21683 0.21949 0.22164 0.22190 Alpha virt. eigenvalues -- 0.22705 0.22827 0.23005 0.23242 0.23389 Alpha virt. eigenvalues -- 0.23795 0.24095 0.24175 0.24378 0.24528 Alpha virt. eigenvalues -- 0.24561 0.24835 0.25106 0.25166 0.25733 Alpha virt. eigenvalues -- 0.25836 0.25874 0.25949 0.26320 0.26430 Alpha virt. eigenvalues -- 0.26686 0.26785 0.27096 0.27206 0.27282 Alpha virt. eigenvalues -- 0.27611 0.27706 0.27935 0.28329 0.28502 Alpha virt. eigenvalues -- 0.28726 0.29014 0.29160 0.29204 0.29674 Alpha virt. eigenvalues -- 0.29954 0.30160 0.30305 0.30724 0.30923 Alpha virt. eigenvalues -- 0.31009 0.31228 0.31363 0.31675 0.32144 Alpha virt. eigenvalues -- 0.32542 0.32756 0.32992 0.33123 0.33246 Alpha virt. eigenvalues -- 0.33495 0.33883 0.34170 0.34696 0.34788 Alpha virt. eigenvalues -- 0.35082 0.35237 0.35793 0.35942 0.36173 Alpha virt. eigenvalues -- 0.36815 0.37344 0.37529 0.37848 0.38100 Alpha virt. eigenvalues -- 0.38280 0.38603 0.39174 0.39279 0.39541 Alpha virt. eigenvalues -- 0.39807 0.40103 0.40396 0.40595 0.40949 Alpha virt. eigenvalues -- 0.41039 0.41165 0.41672 0.41887 0.42194 Alpha virt. eigenvalues -- 0.42965 0.43150 0.43413 0.43763 0.44010 Alpha virt. eigenvalues -- 0.44344 0.44442 0.44747 0.45432 0.45683 Alpha virt. eigenvalues -- 0.46098 0.46290 0.46529 0.46685 0.46890 Alpha virt. eigenvalues -- 0.47217 0.47597 0.48071 0.48205 0.48373 Alpha virt. eigenvalues -- 0.49089 0.49217 0.49368 0.50182 0.50437 Alpha virt. eigenvalues -- 0.50745 0.50806 0.51104 0.51459 0.52064 Alpha virt. eigenvalues -- 0.52429 0.52789 0.53061 0.53619 0.54086 Alpha virt. eigenvalues -- 0.54301 0.54588 0.54893 0.55337 0.55458 Alpha virt. eigenvalues -- 0.55711 0.55856 0.56960 0.57072 0.57371 Alpha virt. eigenvalues -- 0.57699 0.58454 0.58620 0.58701 0.59160 Alpha virt. eigenvalues -- 0.59409 0.59671 0.59900 0.60435 0.60773 Alpha virt. eigenvalues -- 0.61134 0.61421 0.61751 0.62182 0.62501 Alpha virt. eigenvalues -- 0.62790 0.62995 0.63482 0.64004 0.64117 Alpha virt. eigenvalues -- 0.64404 0.64774 0.65215 0.65465 0.65709 Alpha virt. eigenvalues -- 0.66092 0.66233 0.66548 0.66793 0.67216 Alpha virt. eigenvalues -- 0.67505 0.67973 0.68450 0.68588 0.68867 Alpha virt. eigenvalues -- 0.69046 0.69644 0.69867 0.70193 0.70899 Alpha virt. eigenvalues -- 0.71226 0.71875 0.71915 0.72338 0.72758 Alpha virt. eigenvalues -- 0.72970 0.73065 0.73254 0.73639 0.73706 Alpha virt. eigenvalues -- 0.74193 0.74466 0.74976 0.75201 0.75618 Alpha virt. eigenvalues -- 0.75975 0.76122 0.76708 0.76974 0.77170 Alpha virt. eigenvalues -- 0.77381 0.77571 0.77904 0.78232 0.78535 Alpha virt. eigenvalues -- 0.78982 0.79308 0.79792 0.80256 0.80407 Alpha virt. eigenvalues -- 0.80496 0.81265 0.81558 0.81949 0.82196 Alpha virt. eigenvalues -- 0.82427 0.82551 0.82920 0.83088 0.83571 Alpha virt. eigenvalues -- 0.84181 0.84485 0.85070 0.85541 0.85921 Alpha virt. eigenvalues -- 0.86118 0.86375 0.86660 0.86952 0.87406 Alpha virt. eigenvalues -- 0.87619 0.87988 0.88094 0.88272 0.88620 Alpha virt. eigenvalues -- 0.88851 0.89246 0.89522 0.89848 0.90318 Alpha virt. eigenvalues -- 0.90481 0.91065 0.91435 0.91801 0.92141 Alpha virt. eigenvalues -- 0.92258 0.92727 0.92922 0.93447 0.93591 Alpha virt. eigenvalues -- 0.94308 0.94430 0.94718 0.95072 0.95517 Alpha virt. eigenvalues -- 0.95642 0.95996 0.96561 0.97157 0.97315 Alpha virt. eigenvalues -- 0.97835 0.98162 0.98371 0.99041 0.99286 Alpha virt. eigenvalues -- 0.99681 0.99915 0.99957 1.00860 1.01406 Alpha virt. eigenvalues -- 1.01605 1.01843 1.01959 1.02807 1.03121 Alpha virt. eigenvalues -- 1.03246 1.04098 1.04460 1.04704 1.05122 Alpha virt. eigenvalues -- 1.05775 1.06130 1.06599 1.07119 1.07540 Alpha virt. eigenvalues -- 1.08010 1.08522 1.09086 1.09493 1.09888 Alpha virt. eigenvalues -- 1.10471 1.10709 1.11018 1.11200 1.12000 Alpha virt. eigenvalues -- 1.12492 1.13375 1.14355 1.14400 1.15124 Alpha virt. eigenvalues -- 1.15591 1.16416 1.16592 1.17397 1.17472 Alpha virt. eigenvalues -- 1.18021 1.18220 1.19208 1.19435 1.19503 Alpha virt. eigenvalues -- 1.20571 1.20689 1.21607 1.22167 1.22194 Alpha virt. eigenvalues -- 1.22549 1.23418 1.23869 1.24508 1.25073 Alpha virt. eigenvalues -- 1.25616 1.26048 1.26283 1.26912 1.27530 Alpha virt. eigenvalues -- 1.28251 1.28981 1.29316 1.30115 1.30411 Alpha virt. eigenvalues -- 1.31019 1.31839 1.31991 1.32979 1.33308 Alpha virt. eigenvalues -- 1.33845 1.34410 1.34549 1.35488 1.36030 Alpha virt. eigenvalues -- 1.36698 1.37459 1.38063 1.38569 1.39054 Alpha virt. eigenvalues -- 1.39659 1.40500 1.40749 1.41272 1.41732 Alpha virt. eigenvalues -- 1.42044 1.42833 1.42935 1.43371 1.43891 Alpha virt. eigenvalues -- 1.44147 1.44650 1.45058 1.45369 1.46569 Alpha virt. eigenvalues -- 1.46954 1.47513 1.48311 1.48718 1.49606 Alpha virt. eigenvalues -- 1.49919 1.50541 1.50975 1.51450 1.52266 Alpha virt. eigenvalues -- 1.52537 1.52923 1.53768 1.55074 1.55413 Alpha virt. eigenvalues -- 1.56017 1.56330 1.56816 1.57887 1.58357 Alpha virt. eigenvalues -- 1.59597 1.59922 1.60455 1.61153 1.62438 Alpha virt. eigenvalues -- 1.63110 1.64170 1.66073 1.66450 1.66482 Alpha virt. eigenvalues -- 1.67353 1.67695 1.67827 1.69733 1.70375 Alpha virt. eigenvalues -- 1.70602 1.71862 1.71950 1.72953 1.73457 Alpha virt. eigenvalues -- 1.75107 1.75758 1.76807 1.77145 1.78430 Alpha virt. eigenvalues -- 1.79111 1.79489 1.80014 1.81129 1.81574 Alpha virt. eigenvalues -- 1.82807 1.83729 1.84516 1.84941 1.85932 Alpha virt. eigenvalues -- 1.86663 1.87312 1.87624 1.88329 1.89346 Alpha virt. eigenvalues -- 1.89709 1.90131 1.92139 1.93184 1.94469 Alpha virt. eigenvalues -- 1.95404 1.96393 1.96963 1.97862 1.98728 Alpha virt. eigenvalues -- 1.99118 2.00474 2.00866 2.01787 2.03140 Alpha virt. eigenvalues -- 2.04013 2.04321 2.04956 2.05331 2.06176 Alpha virt. eigenvalues -- 2.06817 2.07653 2.08354 2.09080 2.09984 Alpha virt. eigenvalues -- 2.10475 2.11560 2.13200 2.14700 2.15499 Alpha virt. eigenvalues -- 2.16051 2.17228 2.17425 2.18412 2.19204 Alpha virt. eigenvalues -- 2.20150 2.22680 2.23950 2.24909 2.25759 Alpha virt. eigenvalues -- 2.27078 2.28024 2.29119 2.29859 2.30294 Alpha virt. eigenvalues -- 2.31618 2.33207 2.34462 2.35658 2.35898 Alpha virt. eigenvalues -- 2.37108 2.38014 2.38945 2.40226 2.40567 Alpha virt. eigenvalues -- 2.42708 2.43382 2.45010 2.45487 2.45900 Alpha virt. eigenvalues -- 2.47344 2.48180 2.48551 2.49785 2.51765 Alpha virt. eigenvalues -- 2.52148 2.52982 2.53209 2.54216 2.55138 Alpha virt. eigenvalues -- 2.56564 2.57662 2.59431 2.60057 2.61245 Alpha virt. eigenvalues -- 2.62153 2.63926 2.64923 2.65630 2.66309 Alpha virt. eigenvalues -- 2.67574 2.70370 2.71424 2.72965 2.75481 Alpha virt. eigenvalues -- 2.75738 2.76816 2.79103 2.80387 2.81848 Alpha virt. eigenvalues -- 2.83038 2.83482 2.86201 2.87061 2.87397 Alpha virt. eigenvalues -- 2.87551 2.88268 2.88987 2.89535 2.90322 Alpha virt. eigenvalues -- 2.91432 2.92009 2.92703 2.94283 2.94448 Alpha virt. eigenvalues -- 2.94722 2.95025 2.95369 2.96638 2.96996 Alpha virt. eigenvalues -- 2.99546 3.00035 3.01768 3.02371 3.02661 Alpha virt. eigenvalues -- 3.05820 3.06416 3.07567 3.08519 3.09877 Alpha virt. eigenvalues -- 3.09983 3.10777 3.12507 3.12715 3.13579 Alpha virt. eigenvalues -- 3.13732 3.14742 3.15265 3.16834 3.17035 Alpha virt. eigenvalues -- 3.17229 3.18208 3.20131 3.21252 3.22683 Alpha virt. eigenvalues -- 3.23324 3.24234 3.25909 3.26178 3.26970 Alpha virt. eigenvalues -- 3.27756 3.28732 3.29157 3.30062 3.30493 Alpha virt. eigenvalues -- 3.31456 3.31855 3.32647 3.33676 3.34272 Alpha virt. eigenvalues -- 3.34931 3.35137 3.35920 3.36887 3.38234 Alpha virt. eigenvalues -- 3.38856 3.38875 3.39628 3.40161 3.40911 Alpha virt. eigenvalues -- 3.41442 3.41648 3.42303 3.42826 3.43693 Alpha virt. eigenvalues -- 3.44104 3.44418 3.45203 3.46081 3.46480 Alpha virt. eigenvalues -- 3.47022 3.47163 3.47769 3.48233 3.48974 Alpha virt. eigenvalues -- 3.49338 3.50764 3.51363 3.51679 3.52514 Alpha virt. eigenvalues -- 3.53034 3.53671 3.55121 3.55418 3.55945 Alpha virt. eigenvalues -- 3.57031 3.57423 3.57893 3.58295 3.58648 Alpha virt. eigenvalues -- 3.59696 3.59780 3.60404 3.60662 3.60922 Alpha virt. eigenvalues -- 3.62207 3.62839 3.63418 3.63740 3.64380 Alpha virt. eigenvalues -- 3.64753 3.65006 3.65364 3.66725 3.66897 Alpha virt. eigenvalues -- 3.67557 3.68043 3.68400 3.69034 3.69716 Alpha virt. eigenvalues -- 3.70642 3.70938 3.70988 3.71601 3.73212 Alpha virt. eigenvalues -- 3.73426 3.74682 3.75503 3.76029 3.76663 Alpha virt. eigenvalues -- 3.76957 3.77735 3.78386 3.79189 3.80034 Alpha virt. eigenvalues -- 3.80621 3.81673 3.82802 3.82987 3.84089 Alpha virt. eigenvalues -- 3.84657 3.85909 3.86739 3.86944 3.87692 Alpha virt. eigenvalues -- 3.88342 3.88709 3.90654 3.91081 3.91919 Alpha virt. eigenvalues -- 3.92189 3.93630 3.96150 3.96405 3.97155 Alpha virt. eigenvalues -- 3.99308 4.00486 4.00724 4.01568 4.03232 Alpha virt. eigenvalues -- 4.04160 4.04829 4.06556 4.06579 4.06780 Alpha virt. eigenvalues -- 4.07323 4.07501 4.08501 4.09697 4.10738 Alpha virt. eigenvalues -- 4.11582 4.13097 4.15068 4.15615 4.16037 Alpha virt. eigenvalues -- 4.18396 4.19188 4.19852 4.20891 4.22571 Alpha virt. eigenvalues -- 4.24339 4.24783 4.28535 4.31303 4.31713 Alpha virt. eigenvalues -- 4.35346 4.38467 4.39701 4.43101 4.48910 Alpha virt. eigenvalues -- 4.49818 4.51198 4.54008 4.56361 4.58086 Alpha virt. eigenvalues -- 4.62754 4.67497 4.68358 4.73270 4.79356 Alpha virt. eigenvalues -- 4.80646 4.80909 4.81248 4.83468 4.86347 Alpha virt. eigenvalues -- 4.88219 4.94938 4.97804 5.00574 5.02526 Alpha virt. eigenvalues -- 5.04307 5.04709 5.07367 5.09526 5.10395 Alpha virt. eigenvalues -- 5.11319 5.11446 5.14371 5.16559 5.18411 Alpha virt. eigenvalues -- 5.20190 5.21718 5.25239 5.27705 5.28453 Alpha virt. eigenvalues -- 5.30781 5.33938 5.36086 5.40012 5.45735 Alpha virt. eigenvalues -- 5.52000 5.52419 5.58430 5.62527 5.66864 Alpha virt. eigenvalues -- 5.75779 5.78100 5.93665 5.94948 6.35868 Alpha virt. eigenvalues -- 6.43618 6.50442 6.61921 6.75127 6.82694 Alpha virt. eigenvalues -- 6.98953 7.10719 7.15573 7.27778 7.51436 Alpha virt. eigenvalues -- 8.15826 8.25742 8.26541 8.27136 8.29026 Alpha virt. eigenvalues -- 8.30205 8.34788 8.35443 8.35733 8.37372 Alpha virt. eigenvalues -- 8.40010 8.41115 8.42176 8.42632 8.43573 Alpha virt. eigenvalues -- 8.46559 8.48946 8.49118 8.49976 8.51428 Alpha virt. eigenvalues -- 8.52025 8.52706 8.52889 8.54605 8.55433 Alpha virt. eigenvalues -- 8.56428 8.57530 8.58098 8.59440 8.61692 Alpha virt. eigenvalues -- 8.65928 8.66521 8.67349 8.69223 8.69840 Alpha virt. eigenvalues -- 8.70730 8.70996 8.73362 8.75754 8.76234 Alpha virt. eigenvalues -- 8.76666 8.78092 8.78715 8.80226 8.83399 Alpha virt. eigenvalues -- 8.84407 8.85525 8.87539 8.89698 8.90461 Alpha virt. eigenvalues -- 8.94091 8.97521 9.07476 9.14379 9.18167 Alpha virt. eigenvalues -- 9.20641 9.24489 9.27487 9.49591 9.57458 Alpha virt. eigenvalues -- 9.75148 9.79769 17.34857 17.74506 17.85557 Alpha virt. eigenvalues -- 23.71291 23.72190 23.86805 23.90039 23.97883 Alpha virt. eigenvalues -- 24.00609 24.02338 24.02572 24.03531 24.05724 Alpha virt. eigenvalues -- 24.06858 24.07402 24.09091 24.10317 24.14013 Alpha virt. eigenvalues -- 24.17146 24.17531 24.19868 24.20216 24.24694 Alpha virt. eigenvalues -- 24.26136 24.28490 35.60796 35.61655 35.72595 Alpha virt. eigenvalues -- 35.75636 35.88346 50.17178 66.86497 66.90578 Alpha virt. eigenvalues -- 189.38051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.464264 -0.006483 0.000004 0.017126 -0.012971 -0.005691 2 F -0.006483 9.271191 0.000168 -0.003381 0.000076 -0.001895 3 F 0.000004 0.000168 9.355136 0.002701 0.000601 0.000089 4 O 0.017126 -0.003381 0.002701 8.392176 0.034812 -0.010700 5 N -0.012971 0.000076 0.000601 0.034812 6.726174 -0.229224 6 N -0.005691 -0.001895 0.000089 -0.010700 -0.229224 7.445662 7 N 0.000259 0.000012 0.000703 -0.004710 0.030356 -0.028680 8 N -0.151253 -0.000023 -0.000023 0.022315 -0.011764 0.005425 9 N 0.000046 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.004199 -0.002170 0.000814 0.014439 -0.009497 0.270262 11 C -0.007146 -0.010190 -0.009388 -0.023636 0.369819 -0.140071 12 C 0.192810 -0.070290 -0.000222 -0.126815 -0.500735 0.018475 13 C 0.064122 -0.160231 -0.031084 0.245543 -0.047102 -0.051407 14 C 0.206467 -0.019060 0.002071 -0.084948 0.006758 -0.025601 15 C -0.049367 -0.029431 -0.003702 0.102553 -0.003886 -0.002849 16 C -1.363803 0.033760 0.000053 -0.000769 0.020780 0.003897 17 C -2.773222 -0.001273 -0.000003 -0.042712 -0.001624 0.020268 18 C 2.376899 0.004051 0.000007 -0.031193 0.002797 -0.017981 19 C -0.014670 -0.000000 -0.000000 -0.000075 -0.000142 0.000213 20 C 0.282906 -0.000067 -0.000002 0.013069 -0.000184 0.000185 21 C -0.230661 -0.000012 -0.000000 0.001217 -0.001012 0.002314 22 C -0.012622 -0.000001 -0.000000 0.002813 -0.000264 0.000202 23 C -0.036978 -0.000001 0.000000 0.001222 -0.000633 0.000795 24 C -0.050545 -0.000003 0.000002 -0.006294 0.001083 -0.000445 25 C 0.278269 0.000040 -0.000002 0.013712 0.001400 -0.006100 26 C -0.028160 -0.015395 -0.068152 -0.039748 0.059815 0.064934 27 C 0.036745 0.033952 -0.030028 -0.055755 0.156416 0.031387 28 C 0.017955 0.005591 0.283389 0.064813 0.031042 -0.008224 29 C -0.005221 0.081713 -0.179773 0.029985 0.031961 0.009932 30 C -0.024436 0.043309 0.027443 -0.012966 0.034682 -0.009261 31 C -0.091012 0.173173 0.023746 -0.041793 0.097678 -0.001089 32 H 0.000321 -0.000063 -0.000016 0.001093 0.009947 -0.025932 33 H -0.000331 0.003513 -0.000936 -0.001095 -0.039138 0.003386 34 H -0.003970 -0.002156 0.000808 0.099228 -0.070423 0.083263 35 H -0.147609 0.018575 0.000146 -0.016010 0.001096 -0.007372 36 H -0.193137 -0.000025 -0.000000 -0.000377 -0.000606 0.000522 37 H 0.010354 0.000001 0.000000 -0.000018 0.000135 -0.000115 38 H 0.000521 -0.000000 0.000000 0.000020 0.000003 0.000003 39 H 0.000196 0.000000 -0.000000 -0.000125 -0.000045 0.000250 40 H 0.004250 0.000039 -0.000014 0.001288 0.003619 -0.007158 41 H 0.000097 -0.001626 -0.021744 -0.001207 0.011984 -0.013883 42 H 0.000037 -0.001615 -0.013091 -0.000368 0.000002 -0.000142 43 H 0.000910 -0.023323 -0.001625 0.000150 -0.001618 0.000224 44 H 0.003668 0.000093 -0.000119 0.000059 0.023325 -0.021313 45 H -0.073089 -0.001994 0.000049 0.001957 -0.080825 0.040502 46 H -0.011456 -0.001361 0.000751 -0.012731 -0.001456 0.001006 47 H 0.007399 0.001003 -0.000199 0.001391 -0.000121 0.000414 48 H 0.005978 0.002999 -0.001173 0.002409 0.000549 -0.001751 7 8 9 10 11 12 1 S 0.000259 -0.151253 0.000046 0.004199 -0.007146 0.192810 2 F 0.000012 -0.000023 0.000000 -0.002170 -0.010190 -0.070290 3 F 0.000703 -0.000023 0.000000 0.000814 -0.009388 -0.000222 4 O -0.004710 0.022315 -0.000000 0.014439 -0.023636 -0.126815 5 N 0.030356 -0.011764 0.000000 -0.009497 0.369819 -0.500735 6 N -0.028680 0.005425 -0.000000 0.270262 -0.140071 0.018475 7 N 7.013332 -0.000282 0.000000 0.284769 0.118168 0.073686 8 N -0.000282 7.087813 0.000015 0.001337 0.001350 0.156471 9 N 0.000000 0.000015 6.976154 0.000000 -0.000000 -0.000002 10 C 0.284769 0.001337 0.000000 4.959917 -0.184599 -0.067440 11 C 0.118168 0.001350 -0.000000 -0.184599 5.948401 -0.940713 12 C 0.073686 0.156471 -0.000002 -0.067440 -0.940713 11.511456 13 C 0.004839 -0.014115 -0.000004 0.000574 0.167877 -1.501760 14 C 0.009815 -0.281107 0.000017 -0.019100 -0.055488 0.561793 15 C 0.001168 0.071778 0.000000 0.002828 -0.023970 -0.087985 16 C 0.003545 0.488148 -0.000122 -0.010850 0.012682 -0.043825 17 C -0.000607 0.061133 -0.000015 -0.003142 0.007178 -0.093495 18 C 0.000701 -0.205831 -0.003072 0.002378 -0.014394 -0.107310 19 C -0.000002 0.000329 -0.143810 -0.000099 0.000054 0.000738 20 C 0.000074 -0.198664 0.022794 -0.000756 -0.000404 0.010035 21 C -0.000048 -0.074761 0.001124 -0.000473 0.000211 -0.011669 22 C -0.000002 -0.023151 -0.042199 -0.000037 0.000051 0.002148 23 C -0.000005 0.018528 0.513764 -0.000138 0.000110 0.003234 24 C -0.000040 0.057038 -0.023038 -0.000389 0.001189 -0.002356 25 C 0.000008 0.129835 0.004050 0.001725 0.000066 0.024248 26 C -0.017706 0.034261 -0.000002 0.038377 0.182175 -1.302081 27 C -0.014201 -0.015578 0.000000 0.024192 0.027301 -1.065094 28 C 0.018061 -0.002254 0.000000 0.015356 -0.120002 0.240269 29 C -0.007902 0.000715 -0.000000 0.001352 0.060283 -0.244477 30 C 0.000601 -0.003824 0.000000 -0.004407 -0.004096 -0.387606 31 C -0.007398 0.002397 -0.000000 -0.005966 0.018209 -0.694497 32 H -0.019635 0.000132 0.000000 0.406955 -0.024529 0.037695 33 H -0.000893 -0.000226 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0.003668 -0.073089 -0.011456 0.007399 0.005978 2 F -0.023323 0.000093 -0.001994 -0.001361 0.001003 0.002999 3 F -0.001625 -0.000119 0.000049 0.000751 -0.000199 -0.001173 4 O 0.000150 0.000059 0.001957 -0.012731 0.001391 0.002409 5 N -0.001618 0.023325 -0.080825 -0.001456 -0.000121 0.000549 6 N 0.000224 -0.021313 0.040502 0.001006 0.000414 -0.001751 7 N 0.000128 -0.004128 0.003353 -0.000073 0.000046 0.000213 8 N -0.000079 0.012966 -0.034552 -0.008597 0.010501 0.004416 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000148 0.004456 -0.026877 -0.001194 0.000335 0.000651 11 C 0.000757 0.040026 0.019308 0.003763 -0.000671 -0.006962 12 C 0.006087 0.401862 0.232326 -0.008046 -0.023896 0.018106 13 C 0.012067 -0.111782 -0.056149 -0.011445 -0.011297 -0.000455 14 C -0.001705 0.021359 0.070778 0.029937 -0.079656 -0.108152 15 C 0.003864 0.008010 -0.076871 0.301436 0.508966 0.483794 16 C -0.002598 -0.014929 0.195003 0.034940 0.009074 -0.063339 17 C -0.000028 -0.008996 0.050461 -0.002934 0.012581 -0.012046 18 C -0.000507 0.002476 -0.084983 -0.017182 -0.038951 0.004770 19 C 0.000000 0.000038 0.001555 0.000148 -0.000031 -0.000018 20 C -0.000012 -0.000566 0.001096 -0.001645 -0.002994 0.001928 21 C -0.000011 -0.001062 0.001484 0.002432 -0.002119 -0.000033 22 C -0.000000 -0.000168 -0.001574 0.000517 -0.000215 0.000079 23 C 0.000001 -0.000069 0.004822 0.001249 -0.000359 -0.000160 24 C 0.000006 0.000303 0.007193 0.000638 0.001409 -0.001298 25 C 0.000024 0.000083 -0.003126 0.006011 0.001407 -0.001326 26 C -0.007267 0.025584 -0.070984 0.029566 0.015265 0.007094 27 C 0.005639 -0.014733 0.016562 0.012323 -0.006051 0.021912 28 C -0.013605 -0.004365 0.002872 -0.006381 -0.008280 -0.000962 29 C -0.103979 0.007375 -0.001207 -0.002109 0.002822 0.006277 30 C 0.397083 0.021288 -0.002012 0.002033 0.003393 0.011275 31 C -0.001252 0.017816 -0.018560 -0.004199 0.013767 0.039379 32 H -0.000033 0.001651 -0.004551 -0.000110 0.000020 0.000020 33 H -0.000486 -0.021603 0.017907 0.000167 -0.000276 -0.000450 34 H 0.000177 -0.010057 0.027012 0.010592 -0.001024 -0.004703 35 H -0.005782 -0.033089 0.019608 0.006587 -0.036686 -0.016446 36 H -0.000003 -0.000954 -0.001335 -0.000751 0.001102 -0.000438 37 H -0.000000 0.000213 0.000766 0.000406 -0.000338 0.000019 38 H 0.000000 -0.000008 -0.000166 -0.000040 0.000033 -0.000000 39 H -0.000000 -0.000008 -0.000016 0.000213 -0.000033 -0.000017 40 H -0.000001 0.001095 -0.004539 -0.006510 0.001770 0.000964 41 H 0.001621 0.001451 -0.005684 -0.001782 0.000090 -0.000275 42 H 0.004276 0.000008 -0.000263 -0.000193 0.000105 -0.000547 43 H 0.661757 -0.002418 0.000712 0.000302 0.000201 -0.001673 44 H -0.002418 0.732354 -0.106084 -0.003483 0.001841 0.003502 45 H 0.000712 -0.106084 0.808446 0.009937 -0.005890 -0.006103 46 H 0.000302 -0.003483 0.009937 0.654347 -0.022789 -0.035161 47 H 0.000201 0.001841 -0.005890 -0.022789 0.608744 -0.003832 48 H -0.001673 0.003502 -0.006103 -0.035161 -0.003832 0.618728 Mulliken charges: 1 1 S -0.681969 2 F -0.321194 3 F -0.337383 4 O -0.548666 5 N 0.356360 6 N -0.386728 7 N -0.458199 8 N -0.172585 9 N -0.303636 10 C 0.323544 11 C 0.258791 12 C -0.390738 13 C 0.040325 14 C -0.031867 15 C -0.338367 16 C 1.060881 17 C 0.689030 18 C -0.230859 19 C -0.672454 20 C 0.692796 21 C -0.131091 22 C -0.300718 23 C 0.909079 24 C -0.447324 25 C -0.033242 26 C 0.429076 27 C -0.235159 28 C -0.035166 29 C 0.106603 30 C -0.264550 31 C 0.194636 32 H 0.018218 33 H 0.044354 34 H 0.508010 35 H 0.071916 36 H 0.027991 37 H 0.014369 38 H 0.066526 39 H 0.077047 40 H -0.026905 41 H 0.030585 42 H 0.069132 43 H 0.072168 44 H 0.027029 45 H 0.133727 46 H 0.052324 47 H 0.042028 48 H 0.032257 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.681969 2 F -0.321194 3 F -0.337383 4 O -0.040656 5 N 0.356360 6 N -0.386728 7 N -0.458199 8 N -0.172585 9 N -0.303636 10 C 0.341763 11 C 0.303145 12 C -0.229982 13 C 0.040325 14 C 0.040049 15 C -0.211759 16 C 1.060881 17 C 0.717021 18 C -0.230859 19 C -0.672454 20 C 0.692796 21 C -0.116722 22 C -0.234193 23 C 0.909079 24 C -0.370276 25 C -0.060147 26 C 0.429076 27 C -0.204574 28 C -0.035166 29 C 0.175734 30 C -0.192382 31 C 0.194636 Electronic spatial extent (au): = 100277.9939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2592 Y= 0.9935 Z= -3.1735 Tot= 12.7022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.0715 YY= -199.2095 ZZ= -238.6781 XY= -98.5222 XZ= -91.2423 YZ= -2.0250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5816 YY= 15.4435 ZZ= -24.0251 XY= -98.5222 XZ= -91.2423 YZ= -2.0250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.0971 YYY= -5253.6611 ZZZ= -4011.0555 XYY= -1019.8905 XXY= -1710.5806 XXZ= -1236.0221 XZZ= -1023.0439 YZZ= -1538.7478 YYZ= -1186.6227 XYZ= -553.3618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4154.3826 YYYY= -97251.4244 ZZZZ= -60712.3617 XXXY= -2257.8774 XXXZ= -2875.7709 YYYX= -11960.7939 YYYZ= -27460.3640 ZZZX= -12696.2981 ZZZY= -23878.3819 XXYY= -16482.3333 XXZZ= -11146.8575 YYZZ= -21696.7274 XXYZ= -8478.2217 YYXZ= -4900.9490 ZZXY= -5352.3046 N-N= 3.100717324227D+03 E-N=-1.040949376594D+04 KE= 1.789606830192D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\08-Mar-2024\0\\# b3lyp/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0,-2.934 833,8.079543,6.766405\F,0,-1.990572,10.803435,2.725689\F,0,2.428927,9. 270118,-0.052757\O,0,1.111585,8.452862,4.495877\N,0,1.109391,11.301936 ,5.051231\N,0,2.12826,11.115157,5.933418\N,0,2.619238,12.802703,4.5130 3\N,0,-0.482218,7.376039,6.522418\N,0,3.724398,4.0274,11.955167\C,0,3. 005695,12.033826,5.568682\C,0,1.424128,12.314179,4.217672\C,0,-0.09432 8,10.482897,5.100062\C,0,-0.038081,9.220551,4.18155\C,0,-1.342505,8.36 706,4.408915\C,0,-1.404575,7.133935,3.484455\C,0,-1.453083,7.926806,5. 849915\C,0,-2.152149,7.347297,8.117092\C,0,-0.849769,7.042648,7.814997 \C,0,2.95399,4.537623,11.259109\C,0,0.129287,6.404202,8.71195\C,0,-0.1 24198,6.26712,10.087323\C,0,0.795068,5.655693,10.92465\C,0,2.002426,5. 167138,10.399917\C,0,2.270487,5.301751,9.029787\C,0,1.341866,5.914133, 8.200723\C,0,0.089494,9.637093,2.711871\C,0,1.211756,9.262586,1.965628 \C,0,1.321879,9.652232,0.642051\C,0,0.3607,10.409757,-0.004305\C,0,-0. 762401,10.790923,0.72498\C,0,-0.871827,10.402811,2.049442\H,0,3.947381 ,12.157007,6.082058\H,0,0.767447,12.66166,3.435745\H,0,0.926173,7.9813 01,5.330373\H,0,-2.198251,9.006354,4.188509\H,0,-2.694801,7.176109,9.0 32689\H,0,-1.042265,6.649264,10.515191\H,0,0.586774,5.559435,11.982691 \H,0,3.200088,4.925977,8.621024\H,0,1.55163,6.009701,7.14409\H,0,1.987 926,8.668062,2.425004\H,0,0.483737,10.693079,-1.04142\H,0,-1.549529,11 .383171,0.27624\H,0,-0.945226,11.109005,4.835497\H,0,-0.209433,10.1693 92,6.135957\H,0,-0.54588,6.481068,3.647471\H,0,-2.313988,6.56448,3.685 602\H,0,-1.419176,7.436493,2.436296\\Version=ES64L-G16RevA.03\HF=-1795 .872251\RMSD=9.272e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 1 days 6 hours 28 minutes 14.9 seconds. Elapsed time: 0 days 7 hours 37 minutes 45.0 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 8 04:56:50 2024.