Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1963.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= 1965. 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 22-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chloro form) ---------------------------------------------------------------------- 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=-43/1,2,3,8; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96443 7.97725 6.69437 F -2.00536 10.81161 2.79047 F 2.38044 9.36286 -0.05122 O 1.08476 8.43152 4.46865 N 1.11291 11.20701 5.09534 N 2.11156 10.9351 5.9626 N 2.70276 12.62467 4.5779 N -0.48706 7.38068 6.49141 N 3.76336 4.20311 11.9784 C 3.03799 11.80992 5.61155 C 1.48353 12.21179 4.27937 C -0.11117 10.43871 5.10943 C -0.05441 9.19662 4.17683 C -1.35091 8.34059 4.37589 C -1.36311 7.11437 3.45356 C -1.4722 7.89335 5.80695 C -2.18273 7.27857 8.05176 C -0.86255 7.03262 7.77138 C 2.98039 4.68603 11.26689 C 0.1251 6.43794 8.68275 C -0.10919 6.36911 10.0643 C 0.8208 5.79364 10.91444 C 2.01678 5.27859 10.39313 C 2.26642 5.34968 9.01574 C 1.32684 5.92453 8.17406 C 0.06522 9.64851 2.72526 C 1.1821 9.29344 1.96701 C 1.29325 9.72093 0.65249 C 0.32498 10.50224 0.04066 C -0.79388 10.8639 0.7845 C -0.90267 10.43614 2.09791 H 3.98799 11.86515 6.12607 H 0.84182 12.60727 3.50442 H 0.91405 7.9959 5.32634 H -2.21164 8.97242 4.13968 H -2.7329 7.07063 8.95819 H -1.01892 6.78455 10.48537 H 0.63222 5.74766 11.98161 H 3.19181 4.9522 8.61275 H 1.51571 5.97333 7.10756 H 1.95848 8.68467 2.41307 H 0.44621 10.81771 -0.98948 H -1.5837 11.47297 0.35874 H -0.93951 11.09051 4.82673 H -0.25965 10.11453 6.14092 H -0.47955 6.49771 3.63336 H -2.25504 6.50937 3.63596 H -1.36625 7.42143 2.40489 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694373 2 9 0 -2.005364 10.811608 2.790473 3 9 0 2.380435 9.362862 -0.051218 4 8 0 1.084758 8.431520 4.468650 5 7 0 1.112911 11.207006 5.095342 6 7 0 2.111555 10.935100 5.962603 7 7 0 2.702762 12.624669 4.577896 8 7 0 -0.487056 7.380676 6.491411 9 7 0 3.763363 4.203109 11.978402 10 6 0 3.037990 11.809923 5.611552 11 6 0 1.483525 12.211788 4.279368 12 6 0 -0.111166 10.438707 5.109429 13 6 0 -0.054412 9.196616 4.176828 14 6 0 -1.350905 8.340588 4.375888 15 6 0 -1.363108 7.114366 3.453563 16 6 0 -1.472197 7.893354 5.806947 17 6 0 -2.182727 7.278565 8.051758 18 6 0 -0.862548 7.032623 7.771375 19 6 0 2.980389 4.686027 11.266895 20 6 0 0.125099 6.437941 8.682749 21 6 0 -0.109193 6.369108 10.064297 22 6 0 0.820802 5.793639 10.914440 23 6 0 2.016778 5.278586 10.393134 24 6 0 2.266416 5.349683 9.015740 25 6 0 1.326841 5.924527 8.174062 26 6 0 0.065218 9.648512 2.725261 27 6 0 1.182095 9.293442 1.967009 28 6 0 1.293250 9.720934 0.652489 29 6 0 0.324977 10.502238 0.040655 30 6 0 -0.793877 10.863896 0.784496 31 6 0 -0.902670 10.436142 2.097908 32 1 0 3.987994 11.865153 6.126070 33 1 0 0.841819 12.607271 3.504417 34 1 0 0.914046 7.995896 5.326342 35 1 0 -2.211639 8.972418 4.139679 36 1 0 -2.732903 7.070632 8.958192 37 1 0 -1.018917 6.784546 10.485370 38 1 0 0.632216 5.747664 11.981608 39 1 0 3.191810 4.952195 8.612755 40 1 0 1.515709 5.973326 7.107563 41 1 0 1.958481 8.684672 2.413071 42 1 0 0.446210 10.817713 -0.989482 43 1 0 -1.583699 11.472973 0.358741 44 1 0 -0.939513 11.090511 4.826732 45 1 0 -0.259646 10.114525 6.140918 46 1 0 -0.479551 6.497709 3.633355 47 1 0 -2.255037 6.509369 3.635963 48 1 0 -1.366250 7.421432 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717252 5.423035 0.000000 4 O 4.642856 4.246169 4.793264 0.000000 5 N 5.441775 3.897743 5.612002 2.845498 0.000000 6 N 5.920301 5.198719 6.221758 3.090974 1.350320 7 N 7.628565 5.352431 5.672035 4.495817 2.192064 8 N 2.556260 5.270057 7.413337 2.768833 4.376038 9 N 9.350309 12.703091 13.162344 9.025007 10.171331 10 C 7.203534 5.864345 6.203825 4.066319 2.082285 11 C 6.599079 4.043471 5.260685 3.805952 1.346386 12 C 4.088021 3.017383 5.830763 2.422732 1.445284 13 C 4.036468 2.887281 4.881853 1.402940 2.499596 14 C 2.847954 3.007956 5.879389 2.439124 3.847643 15 C 3.716402 3.810745 5.599405 2.959281 5.057253 16 C 1.738194 4.230791 7.163821 2.935759 4.262564 17 C 1.715142 6.339950 9.530213 4.984418 5.918976 18 C 2.543650 6.355796 8.782933 4.081287 5.337515 19 C 8.190297 11.585776 12.261012 7.989885 9.170535 20 C 3.983502 7.641122 9.482820 4.759615 6.048904 21 C 4.700519 8.731540 10.839025 6.081967 7.041968 22 C 6.074956 9.958216 11.636901 6.969670 7.953098 23 C 6.765799 10.227043 11.220430 6.775630 8.001858 24 C 6.297189 9.318513 9.916064 5.618724 7.142011 25 C 4.981781 7.998136 8.977051 4.480368 6.117914 26 C 5.265522 2.375785 3.626384 2.357952 3.023880 27 C 6.424483 3.625302 2.348207 2.647752 3.667831 28 C 7.594249 4.079387 1.343648 4.033502 4.688270 29 C 7.840134 3.617692 2.351920 4.946947 5.164049 30 C 6.926085 2.344009 3.609401 4.797782 4.726199 31 C 5.605754 1.355196 4.068102 3.686299 3.693428 32 H 7.985920 6.939489 6.855990 4.792250 3.124366 33 H 6.789729 3.441013 5.053323 4.292512 2.136650 34 H 4.112714 4.783495 5.739080 0.977009 3.225544 35 H 2.843151 2.290311 6.229222 3.356639 4.118168 36 H 2.449579 7.250170 10.609902 6.048350 6.842623 37 H 4.424841 8.740809 11.367629 6.583228 7.290764 38 H 6.772131 10.820227 12.685221 7.990771 8.800917 39 H 7.122529 9.759216 9.755857 5.806804 7.471056 40 H 4.925248 7.378631 7.967738 3.632120 5.621627 41 H 6.562395 4.514239 2.590503 2.247862 3.777795 42 H 8.873686 4.505365 2.595796 5.991065 6.133606 43 H 7.366595 2.555098 4.509434 5.767361 5.456907 44 H 4.157012 2.315205 6.148270 3.360971 2.073202 45 H 3.491432 3.841736 6.773299 2.726978 2.042219 46 H 4.211115 4.652771 5.474002 2.623815 5.181778 47 H 3.465802 4.391634 6.574597 3.942368 5.961598 48 H 4.611160 3.471374 4.882546 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434676 6.429303 0.000000 9 N 9.178127 11.261218 7.633483 0.000000 10 C 1.321678 1.358173 5.728728 9.946183 0.000000 11 C 2.204004 1.321412 5.667095 11.340711 2.086282 12 C 2.432036 3.602658 3.376792 10.053728 3.471245 13 C 3.301929 4.417512 2.973569 10.018736 4.295434 14 C 4.608447 5.901387 2.478529 10.053491 5.729359 15 C 5.741652 6.939659 3.172839 10.364796 6.787845 16 C 4.703161 6.428545 1.304543 8.894709 5.976578 17 C 6.014622 8.032219 2.306601 7.760989 7.331009 18 C 5.229366 7.360756 1.378566 6.863256 6.534648 19 C 8.242651 10.384692 6.487646 1.162970 9.095940 20 C 5.618687 7.859375 2.462812 5.393771 6.839253 21 C 6.527166 8.782923 3.732501 4.832395 7.702867 22 C 7.254058 9.505605 4.877742 3.510052 8.320590 23 C 7.185732 9.394280 5.090325 2.592351 8.158723 24 C 6.367300 8.532894 4.251915 3.511816 7.342923 25 C 5.532826 7.727708 2.870872 4.834555 6.643220 26 C 4.040196 4.387073 4.430798 11.355585 4.673301 27 C 4.418564 4.497358 5.187962 11.523993 4.802053 28 C 5.508279 5.082049 6.537531 12.838386 5.656881 29 C 6.200701 5.544829 7.212198 13.928795 6.332880 30 C 5.937962 5.451302 6.692969 13.799929 6.235274 31 C 4.926498 4.892763 5.367632 12.579615 5.455435 32 H 2.100653 2.150704 6.345871 9.644022 1.081798 33 H 3.232811 2.148434 6.164847 12.287139 3.146259 34 H 3.236939 5.018487 1.923270 8.170296 4.374847 35 H 5.085782 6.138592 3.322420 10.949545 6.146255 36 H 6.883055 8.920806 3.350368 7.716594 8.183159 37 H 6.890746 9.102537 4.073077 5.635882 8.091169 38 H 8.082472 10.314810 5.836245 3.491381 9.116817 39 H 6.632150 8.682518 4.892001 3.495051 7.487277 40 H 5.126906 7.214477 2.524152 5.648955 6.214600 41 H 4.205596 4.556753 4.930914 10.716229 4.600306 42 H 7.149730 6.273182 8.285407 14.930590 7.160688 43 H 6.734054 6.123840 7.453802 14.712529 7.004682 44 H 3.259351 3.960016 4.091302 10.986343 4.117527 45 H 2.515499 4.185657 2.765591 9.230691 3.745531 46 H 5.641779 6.968423 2.991349 9.638844 6.671280 47 H 6.638334 7.928676 3.469656 10.542118 7.746932 48 H 6.090840 6.953596 4.180230 11.327962 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386300 1.554270 0.000000 14 C 4.798906 2.545022 1.566302 0.000000 15 C 5.896523 3.919247 2.563506 1.534423 0.000000 16 C 5.451483 2.969471 2.523072 1.504214 2.481358 17 C 7.211728 4.789067 4.819100 3.915589 4.673557 18 C 6.672475 4.387703 4.272788 3.671321 4.347498 19 C 10.378016 8.975825 8.934455 8.921990 9.263420 20 C 7.387313 5.369410 5.286382 4.934339 5.478750 21 C 8.374907 6.411892 6.531469 6.147079 6.769750 22 C 9.255054 7.492888 7.598794 7.345470 7.885332 23 C 9.259146 7.685866 7.634347 7.544826 7.934190 24 C 8.374642 6.841807 6.603045 6.599905 6.872071 25 C 7.397489 5.642487 5.347177 5.237729 5.561893 26 C 3.316207 2.517891 1.524981 2.537841 2.998739 27 C 3.735587 3.585939 2.534093 3.623081 3.665552 28 C 4.403954 4.727779 3.809471 4.770808 4.657945 29 C 4.715027 5.087900 4.353908 5.125969 5.096592 30 C 4.383777 4.399082 3.851564 4.424416 4.637555 31 C 3.688579 3.113799 2.564737 3.127532 3.617181 32 H 3.130947 4.457737 5.221272 6.632461 7.638492 33 H 1.081084 2.861278 3.589977 4.875662 5.919146 34 H 4.381119 2.658089 1.923804 2.480359 3.077308 35 H 4.916022 2.739052 2.169164 1.093557 2.154789 36 H 8.130261 5.747209 5.878398 4.951789 5.672671 37 H 8.615778 6.563356 6.822467 6.313260 7.047947 38 H 10.091290 8.353762 8.560451 8.276654 8.864352 39 H 8.625437 7.299641 6.944819 7.075910 7.213842 40 H 6.849681 5.155472 4.630776 4.613399 4.789705 41 H 4.018606 3.824974 2.724824 3.863040 3.818565 42 H 5.547995 6.136043 5.437769 6.176809 6.060450 43 H 5.032398 5.080069 4.700884 5.099363 5.350144 44 H 2.725433 1.091295 2.189205 2.816839 4.227855 45 H 3.301897 1.091380 2.177689 2.730024 4.176178 46 H 6.076323 4.224449 2.785714 2.169520 1.092366 47 H 6.848971 4.712428 3.515193 2.172166 1.093082 48 H 5.880681 4.241902 2.830543 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.229688 1.371851 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029351 2.503056 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402334 26 C 3.865361 6.248318 5.759070 10.299708 6.767792 27 C 4.873462 7.239194 6.556106 10.533281 7.373757 28 C 6.128310 8.532102 7.909047 11.868544 8.753725 29 C 6.579227 8.992131 8.556429 12.919287 9.552186 30 C 5.874458 8.221715 7.968679 12.739381 9.100329 31 C 4.532891 6.859823 6.616176 11.498360 7.771876 32 H 6.759491 7.926087 7.041884 8.887249 7.135348 33 H 5.733875 7.630288 7.224161 11.294939 8.086374 34 H 2.436319 4.187178 3.172123 7.107403 3.783534 35 H 2.119183 4.263137 4.332674 9.804464 5.702929 36 H 3.492363 1.080533 2.215447 6.607432 2.940126 37 H 4.829344 2.742440 2.729792 4.583559 2.162949 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151947 41 H 4.890208 7.135932 6.276854 9.768503 6.907818 42 H 7.643534 10.058872 9.632880 13.936944 10.622503 43 H 6.519897 8.782619 8.670866 13.633831 9.877279 44 H 3.386205 5.145610 5.014310 9.892358 6.135851 45 H 2.552532 3.923292 3.538361 8.138922 4.486224 46 H 2.767250 4.799253 4.189992 8.574632 5.085819 47 H 2.690989 4.482871 4.394821 9.432146 5.580340 48 H 3.436269 5.707381 5.404080 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401638 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038867 7.930658 6.719315 27 C 8.705471 9.614347 9.370984 8.149454 7.063855 28 C 10.088791 10.997931 10.730243 9.486773 8.425431 29 C 10.851021 11.859846 11.718471 10.529490 9.386771 30 C 10.333761 11.442485 11.463917 10.369441 9.137861 31 C 8.979628 10.112093 10.194819 9.152681 7.889552 32 H 7.905889 8.356008 8.091748 7.332487 6.824005 33 H 9.102259 10.066502 10.126429 9.223705 8.167001 34 H 5.112893 6.007118 5.854244 4.737405 3.545487 35 H 6.804308 8.074511 8.404142 7.546732 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085122 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158004 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257020 9.051279 8.676764 7.403527 6.419220 42 H 11.928310 12.926136 12.755883 11.546297 10.425417 43 H 11.064422 12.225352 12.329757 11.281033 10.016773 44 H 7.100223 8.259283 8.573387 7.796337 6.559601 45 H 5.426204 6.528701 6.830062 6.111408 4.920030 46 H 6.442881 7.429726 7.308388 6.150477 4.920326 47 H 6.778480 7.934058 8.088423 7.122528 5.810872 48 H 7.832888 8.935625 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395864 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787316 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385590 32 H 5.645101 5.637779 6.466793 7.232393 7.238869 33 H 3.156651 3.668906 4.082674 4.086066 3.621164 34 H 3.196447 3.611176 4.996444 5.879391 5.636558 35 H 2.764373 4.042398 5.000502 5.057348 4.104265 36 H 7.302354 8.315331 9.603057 10.032398 9.217265 37 H 8.342478 9.148852 10.519222 11.167782 10.526096 38 H 10.060719 10.638003 12.023842 12.856389 12.392937 39 H 8.154358 8.188487 9.471602 10.606725 10.588463 40 H 5.900465 6.128602 7.467398 8.477622 8.320639 41 H 2.147299 1.082750 2.148493 3.405912 3.869980 42 H 3.912991 3.406724 2.148597 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164844 1.084463 44 H 2.739530 3.988570 4.928009 4.985131 4.051202 45 H 3.462574 4.491582 5.717452 6.140465 5.434907 46 H 3.323999 3.654299 4.734719 5.439762 5.222872 47 H 4.008389 4.727615 5.639646 5.960345 5.406270 48 H 2.666763 3.192213 3.928301 4.235706 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495133 0.000000 33 H 3.120146 4.161997 0.000000 34 H 4.435994 5.005984 4.958771 0.000000 35 H 2.832793 7.123841 4.789501 3.483055 0.000000 36 H 7.857475 8.728047 8.554336 5.229406 5.206397 37 H 9.148617 8.359738 9.279018 5.640859 6.817416 38 H 11.046503 9.108910 10.906920 7.030401 8.943288 39 H 9.448898 7.389621 9.498303 5.025220 8.085039 40 H 7.131755 6.464453 7.579315 2.761437 5.629921 41 H 3.369445 5.293462 4.221937 3.170553 4.522596 42 H 3.390730 8.017010 4.853262 6.933336 6.064451 43 H 2.136240 8.028677 4.130986 6.557885 4.576306 44 H 2.806428 5.154481 2.687419 3.641694 2.564501 45 H 4.106440 4.594275 3.791852 2.555323 3.019875 46 H 4.248280 7.414988 6.252151 2.655726 3.062789 47 H 4.428776 8.594213 6.840485 3.887188 2.514403 48 H 3.065554 7.890614 5.742601 3.750288 2.475832 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762312 4.300231 4.958608 2.473384 0.000000 41 H 8.212966 8.811208 10.096628 7.340883 5.439274 42 H 11.095206 12.250929 13.928000 11.582123 9.496002 43 H 9.728917 11.173582 13.144599 11.552263 9.241160 44 H 6.036939 7.111106 9.066896 8.311481 6.116853 45 H 4.829008 5.526257 7.347010 6.683725 4.608234 46 H 5.810312 6.879193 8.455290 6.376671 4.040564 47 H 5.373034 6.965493 8.863759 7.540649 5.153433 48 H 6.703477 8.112982 9.925168 8.087686 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473499 5.985231 4.530364 0.000000 45 H 4.567429 7.199674 6.085398 1.772527 0.000000 46 H 3.495125 6.394536 6.057680 4.767551 4.406539 47 H 4.897054 6.874104 5.985670 4.912779 4.822192 48 H 3.556639 5.132395 4.544115 4.416965 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 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): 0.2297526 0.0722152 0.0655084 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 3119.2579614796 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= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.01D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3145 1505. Error on total polarization charges = 0.01668 SCF Done: E(RAPF) = -1794.60234332 A.U. after 16 cycles NFock= 16 Conv=0.20D-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 0.11996623D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3145 1505. 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 6 New state 4 was old state 3 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 13 New state 9 was old state 7 New state 10 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 14 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 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 -1.8348 1.1104 -1.5569 7.0231 0.7152 2 -0.3912 0.1278 -0.0157 0.1696 0.0192 3 0.0756 -0.3579 0.8677 0.8868 0.1003 4 -0.0206 -0.4275 0.6885 0.6572 0.0784 5 0.1847 -0.1623 0.2693 0.1330 0.0160 6 0.1432 -0.3034 0.6919 0.5913 0.0738 7 0.2125 -0.2319 0.3735 0.2385 0.0302 8 0.3373 -0.1805 0.2128 0.1916 0.0248 9 0.2702 -0.2205 -0.0882 0.1294 0.0168 10 0.2185 -0.0013 -0.1215 0.0625 0.0082 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2804 -0.1693 0.2373 0.1636 0.7140 2 0.0667 -0.0215 0.0027 0.0049 0.0193 3 -0.0123 0.0607 -0.1473 0.0255 0.1004 4 0.0046 0.0769 -0.1243 0.0214 0.0796 5 -0.0333 0.0293 -0.0486 0.0043 0.0160 6 -0.0274 0.0572 -0.1307 0.0211 0.0752 7 -0.0402 0.0438 -0.0709 0.0086 0.0301 8 -0.0654 0.0354 -0.0415 0.0073 0.0249 9 -0.0525 0.0433 0.0175 0.0049 0.0169 10 -0.0427 0.0009 0.0235 0.0024 0.0080 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6335 4.5330 -3.3449 2 0.2402 0.7250 -0.9363 3 -2.9361 -0.8166 -0.0464 4 -3.0100 -0.8516 -0.3624 5 -1.0495 -0.5954 0.3957 6 -2.3974 0.0838 0.6601 7 -1.5608 -1.0046 0.4313 8 -1.4251 -1.1545 0.5495 9 -0.4636 -1.1641 0.4757 10 0.3006 -0.3863 0.7207 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0566 -4.1570 7.8158 3.1540 5.0442 0.0564 2 -0.0676 -0.4497 0.3999 0.8197 1.1446 -0.4459 3 -0.2920 1.7305 -3.7981 0.0657 -0.3887 -1.2129 4 -0.7429 2.2918 -1.7642 0.4509 -0.0350 -1.1542 5 -0.0807 0.7425 -1.5030 -0.3233 -0.6579 -0.1338 6 0.0015 2.0486 -1.4761 -0.6731 -0.0140 -2.2131 7 -0.2045 1.0260 -2.4941 -0.1744 -1.0118 0.0354 8 -0.3214 0.7838 -0.7952 -0.7722 -1.1744 -0.0321 9 -0.1637 1.1996 0.2385 -0.4832 -0.8848 1.0322 10 -0.1740 0.0416 0.8068 -0.6089 -0.3744 0.2593 <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 95.4149 122.5989 -133.2619 28.2506 89.67 2 18.1433 -38.6262 11.7063 -2.9255 91.42 3 -60.1055 140.9259 -108.3530 -9.1775 90.78 4 -145.7956 161.8615 -151.5580 -45.1640 94.27 5 -3.3194 8.6952 -12.1852 -2.2698 91.19 6 13.7776 -90.2706 17.0917 -19.8004 92.49 7 -33.3327 34.2641 -44.9079 -14.6588 93.84 8 18.1113 73.7221 15.6248 35.8194 79.58 9 -22.2291 -23.7128 -18.6925 -21.5448 100.89 10 4.7083 13.3108 -4.4184 4.5336 84.89 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 7309.2842 -3559.4307 -3682.5449 22.4362 2 66.4575 -65.5146 -10.4011 -3.1527 3 157.0280 -206.6974 28.4809 -7.0628 4 -43.8676 -257.4377 176.4545 -41.6169 5 137.1128 -68.3462 -75.3513 -2.1949 6 242.7319 17.9861 -322.9980 -20.7600 7 234.5284 -164.7781 -113.9247 -14.7248 8 339.9323 -147.3523 -82.6869 36.6310 9 88.5933 -181.4837 29.6723 -21.0727 10 -46.4367 -0.3419 61.9006 5.0406 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5144 -0.1880 -0.3695 1.0719 0.7146 2 -0.0261 -0.0027 -0.0000 0.0289 0.0192 3 -0.0009 -0.0217 -0.1278 0.1505 0.1003 4 -0.0001 -0.0329 -0.0856 0.1185 0.0790 5 -0.0062 -0.0048 -0.0131 0.0240 0.0160 6 -0.0039 -0.0174 -0.0904 0.1117 0.0745 7 -0.0085 -0.0102 -0.0265 0.0452 0.0301 8 -0.0221 -0.0064 -0.0088 0.0373 0.0249 9 -0.0142 -0.0095 -0.0015 0.0253 0.0168 10 -0.0093 -0.0000 -0.0029 0.0122 0.0081 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1564 eV 298.29 nm f=0.7152 =0.000 113 -> 114 0.69906 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.44959729 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 4.6097 eV 268.97 nm f=0.0192 =0.000 109 -> 114 0.21336 112 -> 114 0.58207 113 -> 115 0.26948 113 -> 117 0.11343 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6166 eV 268.56 nm f=0.1003 =0.000 109 -> 114 0.32245 112 -> 114 -0.37984 113 -> 115 0.44726 113 -> 116 0.12525 113 -> 117 0.15122 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8701 eV 254.58 nm f=0.0784 =0.000 109 -> 114 -0.38361 113 -> 115 0.44299 113 -> 116 -0.12272 113 -> 117 -0.31676 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9037 eV 252.84 nm f=0.0160 =0.000 111 -> 114 0.69647 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0952 eV 243.34 nm f=0.0738 =0.000 110 -> 118 0.22639 112 -> 115 -0.39925 112 -> 116 0.43620 113 -> 116 -0.20506 113 -> 117 0.10821 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1660 eV 240.00 nm f=0.0302 =0.000 106 -> 114 -0.20761 110 -> 114 0.63292 112 -> 116 -0.12028 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2811 eV 234.77 nm f=0.0248 =0.000 104 -> 114 0.11685 106 -> 114 0.42408 106 -> 115 0.15871 107 -> 114 0.10758 109 -> 114 -0.10220 110 -> 114 0.23235 112 -> 115 0.29719 112 -> 116 0.14132 113 -> 116 -0.14569 113 -> 117 0.15669 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2932 eV 234.23 nm f=0.0168 =0.000 106 -> 114 0.30707 107 -> 114 0.11191 109 -> 114 -0.14677 112 -> 115 -0.38680 112 -> 116 -0.11806 113 -> 116 0.39504 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3516 eV 231.67 nm f=0.0082 =0.000 110 -> 118 0.11928 111 -> 115 -0.14544 112 -> 115 0.18074 112 -> 116 0.32147 112 -> 117 -0.13171 113 -> 116 0.45666 113 -> 117 -0.17613 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00191 -24.76138 -24.75237 -19.17755 -14.44902 Alpha occ. eigenvalues -- -14.38239 -14.38013 -14.36268 -14.35173 -10.30296 Alpha occ. eigenvalues -- -10.29862 -10.29631 -10.29229 -10.26876 -10.26418 Alpha occ. eigenvalues -- -10.25757 -10.25568 -10.25300 -10.25151 -10.24775 Alpha occ. eigenvalues -- -10.24568 -10.24087 -10.24052 -10.23473 -10.23400 Alpha occ. eigenvalues -- -10.22847 -10.22818 -10.22633 -10.22511 -10.22295 Alpha occ. eigenvalues -- -10.19933 -8.03507 -5.98084 -5.97722 -5.97478 Alpha occ. eigenvalues -- -1.27083 -1.26413 -1.11378 -1.07097 -1.01496 Alpha occ. eigenvalues -- -0.94161 -0.93549 -0.90955 -0.90846 -0.87301 Alpha occ. eigenvalues -- -0.85462 -0.84129 -0.82876 -0.80528 -0.79381 Alpha occ. eigenvalues -- -0.78540 -0.76744 -0.75820 -0.70038 -0.68704 Alpha occ. eigenvalues -- -0.67086 -0.66100 -0.65316 -0.64976 -0.63265 Alpha occ. eigenvalues -- -0.61839 -0.61674 -0.58754 -0.58464 -0.57170 Alpha occ. eigenvalues -- -0.56447 -0.56068 -0.54660 -0.54067 -0.52328 Alpha occ. eigenvalues -- -0.51382 -0.50721 -0.50254 -0.49506 -0.49341 Alpha occ. eigenvalues -- -0.48352 -0.48055 -0.47005 -0.46684 -0.46511 Alpha occ. eigenvalues -- -0.45653 -0.45477 -0.45308 -0.44836 -0.44429 Alpha occ. eigenvalues -- -0.43607 -0.42889 -0.42486 -0.42020 -0.41022 Alpha occ. eigenvalues -- -0.40464 -0.39943 -0.39804 -0.39024 -0.38677 Alpha occ. eigenvalues -- -0.38234 -0.38113 -0.37388 -0.36888 -0.36214 Alpha occ. eigenvalues -- -0.35567 -0.35290 -0.32209 -0.32088 -0.30980 Alpha occ. eigenvalues -- -0.30743 -0.30559 -0.30191 -0.29230 -0.28650 Alpha occ. eigenvalues -- -0.27800 -0.26485 -0.25204 Alpha virt. eigenvalues -- -0.08022 -0.05042 -0.03896 -0.03252 -0.02005 Alpha virt. eigenvalues -- -0.01093 -0.00884 -0.00198 0.00637 0.01002 Alpha virt. eigenvalues -- 0.01115 0.01357 0.01698 0.01793 0.02099 Alpha virt. eigenvalues -- 0.02777 0.03043 0.03097 0.03308 0.03386 Alpha virt. eigenvalues -- 0.03597 0.04102 0.04758 0.04922 0.05176 Alpha virt. eigenvalues -- 0.05698 0.05809 0.06056 0.06230 0.06809 Alpha virt. eigenvalues -- 0.06935 0.07207 0.07707 0.07895 0.08073 Alpha virt. eigenvalues -- 0.08405 0.08652 0.08768 0.09061 0.09378 Alpha virt. eigenvalues -- 0.09563 0.09826 0.10407 0.10481 0.10579 Alpha virt. eigenvalues -- 0.10868 0.11053 0.11227 0.11424 0.11561 Alpha virt. eigenvalues -- 0.11794 0.12178 0.12287 0.12634 0.12767 Alpha virt. eigenvalues -- 0.12847 0.13022 0.13208 0.13322 0.13375 Alpha virt. eigenvalues -- 0.13557 0.13805 0.13927 0.13991 0.14212 Alpha virt. eigenvalues -- 0.14531 0.14785 0.14821 0.15083 0.15445 Alpha virt. eigenvalues -- 0.15540 0.15670 0.16044 0.16132 0.16332 Alpha virt. eigenvalues -- 0.16508 0.16683 0.16913 0.17146 0.17423 Alpha virt. eigenvalues -- 0.17686 0.17807 0.17909 0.18199 0.18505 Alpha virt. eigenvalues -- 0.18765 0.19113 0.19161 0.19342 0.19479 Alpha virt. eigenvalues -- 0.19652 0.19927 0.20179 0.20582 0.20895 Alpha virt. eigenvalues -- 0.21081 0.21156 0.21394 0.21638 0.21764 Alpha virt. eigenvalues -- 0.22300 0.22318 0.22669 0.22884 0.23157 Alpha virt. eigenvalues -- 0.23476 0.23575 0.23811 0.24084 0.24227 Alpha virt. eigenvalues -- 0.24723 0.24936 0.25031 0.25235 0.25420 Alpha virt. eigenvalues -- 0.25496 0.25623 0.25925 0.26028 0.26490 Alpha virt. eigenvalues -- 0.26642 0.26734 0.26805 0.27179 0.27274 Alpha virt. eigenvalues -- 0.27483 0.27666 0.27847 0.28069 0.28281 Alpha virt. eigenvalues -- 0.28385 0.28544 0.28704 0.28986 0.29233 Alpha virt. eigenvalues -- 0.29448 0.29709 0.29906 0.30063 0.30242 Alpha virt. eigenvalues -- 0.30680 0.30837 0.30908 0.31401 0.31596 Alpha virt. eigenvalues -- 0.31712 0.32009 0.32111 0.32528 0.32881 Alpha virt. eigenvalues -- 0.33292 0.33744 0.33932 0.34058 0.34195 Alpha virt. eigenvalues -- 0.34508 0.34862 0.35028 0.35336 0.35615 Alpha virt. eigenvalues -- 0.36158 0.36197 0.36561 0.36811 0.37317 Alpha virt. eigenvalues -- 0.37479 0.38160 0.38477 0.38511 0.38858 Alpha virt. eigenvalues -- 0.39136 0.39254 0.39737 0.40068 0.40565 Alpha virt. eigenvalues -- 0.40753 0.41071 0.41374 0.41638 0.41855 Alpha virt. eigenvalues -- 0.41866 0.42096 0.42535 0.42882 0.43185 Alpha virt. eigenvalues -- 0.43789 0.43868 0.44309 0.44661 0.45119 Alpha virt. eigenvalues -- 0.45449 0.45560 0.45698 0.46325 0.46647 Alpha virt. eigenvalues -- 0.46956 0.47355 0.47401 0.47636 0.48076 Alpha virt. eigenvalues -- 0.48304 0.48464 0.48843 0.49323 0.49652 Alpha virt. eigenvalues -- 0.49923 0.50089 0.50303 0.51004 0.51349 Alpha virt. eigenvalues -- 0.51495 0.51844 0.52047 0.52300 0.52778 Alpha virt. eigenvalues -- 0.53416 0.53842 0.53943 0.54468 0.55023 Alpha virt. eigenvalues -- 0.55352 0.55477 0.55955 0.56196 0.56542 Alpha virt. eigenvalues -- 0.56666 0.56840 0.57862 0.58272 0.58344 Alpha virt. eigenvalues -- 0.58844 0.59524 0.59646 0.59817 0.60244 Alpha virt. eigenvalues -- 0.60303 0.60612 0.60958 0.61444 0.62052 Alpha virt. eigenvalues -- 0.62222 0.62328 0.62595 0.63131 0.63667 Alpha virt. eigenvalues -- 0.63769 0.63930 0.64465 0.64938 0.65176 Alpha virt. eigenvalues -- 0.65513 0.65857 0.65995 0.66396 0.66733 Alpha virt. eigenvalues -- 0.67243 0.67443 0.67751 0.67846 0.68247 Alpha virt. eigenvalues -- 0.68501 0.68968 0.69304 0.69623 0.69701 Alpha virt. eigenvalues -- 0.70078 0.70722 0.71092 0.71185 0.72047 Alpha virt. eigenvalues -- 0.72321 0.72647 0.72969 0.73209 0.73840 Alpha virt. eigenvalues -- 0.73919 0.74202 0.74289 0.74538 0.74784 Alpha virt. eigenvalues -- 0.75103 0.75495 0.75743 0.76421 0.76606 Alpha virt. eigenvalues -- 0.76911 0.77051 0.77424 0.77969 0.78159 Alpha virt. eigenvalues -- 0.78245 0.78622 0.78959 0.79211 0.79629 Alpha virt. eigenvalues -- 0.79872 0.80312 0.80951 0.81056 0.81530 Alpha virt. eigenvalues -- 0.81760 0.82023 0.82325 0.82561 0.82822 Alpha virt. eigenvalues -- 0.83263 0.83569 0.83936 0.84220 0.84462 Alpha virt. eigenvalues -- 0.85055 0.85392 0.85842 0.86015 0.86856 Alpha virt. eigenvalues -- 0.86968 0.87444 0.87944 0.87954 0.88401 Alpha virt. eigenvalues -- 0.88841 0.89016 0.89171 0.89419 0.89923 Alpha virt. eigenvalues -- 0.90177 0.90370 0.90595 0.90887 0.91293 Alpha virt. eigenvalues -- 0.91359 0.91785 0.92436 0.92830 0.93063 Alpha virt. eigenvalues -- 0.93318 0.93632 0.93874 0.94672 0.94910 Alpha virt. eigenvalues -- 0.95076 0.95279 0.95509 0.96155 0.96430 Alpha virt. eigenvalues -- 0.96661 0.96990 0.97708 0.97903 0.98140 Alpha virt. eigenvalues -- 0.98771 0.99314 0.99496 0.99804 1.00228 Alpha virt. eigenvalues -- 1.00249 1.00564 1.00981 1.01692 1.02313 Alpha virt. eigenvalues -- 1.02798 1.03021 1.03163 1.03786 1.04122 Alpha virt. eigenvalues -- 1.04736 1.05053 1.05498 1.05750 1.06068 Alpha virt. eigenvalues -- 1.06383 1.07218 1.07552 1.08005 1.08368 Alpha virt. eigenvalues -- 1.08894 1.09710 1.09980 1.10273 1.10788 Alpha virt. eigenvalues -- 1.10898 1.11610 1.11830 1.12372 1.12530 Alpha virt. eigenvalues -- 1.13529 1.14289 1.15248 1.15601 1.16052 Alpha virt. eigenvalues -- 1.16412 1.17151 1.17410 1.17999 1.18526 Alpha virt. eigenvalues -- 1.18790 1.19019 1.19956 1.20238 1.20851 Alpha virt. eigenvalues -- 1.21133 1.21306 1.22488 1.22946 1.23199 Alpha virt. eigenvalues -- 1.23585 1.24404 1.24710 1.25558 1.25591 Alpha virt. eigenvalues -- 1.26390 1.26907 1.27235 1.27588 1.28287 Alpha virt. eigenvalues -- 1.29463 1.29950 1.30118 1.30886 1.31083 Alpha virt. eigenvalues -- 1.32096 1.32834 1.33585 1.33992 1.34070 Alpha virt. eigenvalues -- 1.34670 1.35272 1.35547 1.36437 1.36975 Alpha virt. eigenvalues -- 1.37054 1.38827 1.39031 1.39350 1.39885 Alpha virt. eigenvalues -- 1.40449 1.41476 1.41601 1.42282 1.42477 Alpha virt. eigenvalues -- 1.43338 1.43702 1.43980 1.44247 1.44733 Alpha virt. eigenvalues -- 1.45647 1.45682 1.45881 1.46722 1.47471 Alpha virt. eigenvalues -- 1.48000 1.48277 1.49455 1.49496 1.50444 Alpha virt. eigenvalues -- 1.50626 1.51793 1.51982 1.52517 1.52728 Alpha virt. eigenvalues -- 1.53415 1.53445 1.54477 1.56281 1.56604 Alpha virt. eigenvalues -- 1.57362 1.57638 1.57994 1.58300 1.59427 Alpha virt. eigenvalues -- 1.60471 1.60885 1.61472 1.62463 1.63921 Alpha virt. eigenvalues -- 1.64634 1.65066 1.66862 1.67368 1.67516 Alpha virt. eigenvalues -- 1.68299 1.68750 1.69318 1.71254 1.71369 Alpha virt. eigenvalues -- 1.71639 1.72758 1.72999 1.73803 1.74247 Alpha virt. eigenvalues -- 1.76018 1.77037 1.77646 1.77884 1.79555 Alpha virt. eigenvalues -- 1.79836 1.80008 1.80597 1.81743 1.82331 Alpha virt. eigenvalues -- 1.83699 1.84495 1.85164 1.86250 1.86882 Alpha virt. eigenvalues -- 1.87446 1.88070 1.88800 1.89151 1.90311 Alpha virt. eigenvalues -- 1.90418 1.91198 1.92940 1.94415 1.95876 Alpha virt. eigenvalues -- 1.96584 1.96910 1.98700 1.99625 1.99924 Alpha virt. eigenvalues -- 2.00129 2.01301 2.02024 2.02575 2.04121 Alpha virt. eigenvalues -- 2.04799 2.05159 2.06281 2.06610 2.07335 Alpha virt. eigenvalues -- 2.08300 2.08781 2.09699 2.10057 2.10901 Alpha virt. eigenvalues -- 2.11708 2.12970 2.14448 2.15504 2.16935 Alpha virt. eigenvalues -- 2.17088 2.18051 2.18816 2.19244 2.20202 Alpha virt. eigenvalues -- 2.21866 2.23707 2.25303 2.25926 2.27160 Alpha virt. eigenvalues -- 2.27804 2.29614 2.30742 2.30905 2.31542 Alpha virt. eigenvalues -- 2.33260 2.34513 2.35969 2.36881 2.37424 Alpha virt. eigenvalues -- 2.38291 2.39157 2.40192 2.41520 2.41944 Alpha virt. eigenvalues -- 2.43019 2.45276 2.45746 2.46242 2.47667 Alpha virt. eigenvalues -- 2.48221 2.49806 2.50476 2.51348 2.53108 Alpha virt. eigenvalues -- 2.53654 2.54394 2.54914 2.55947 2.56250 Alpha virt. eigenvalues -- 2.57857 2.59232 2.60935 2.61646 2.62428 Alpha virt. eigenvalues -- 2.64186 2.65286 2.66977 2.67902 2.68236 Alpha virt. eigenvalues -- 2.69441 2.70648 2.71672 2.74649 2.75909 Alpha virt. eigenvalues -- 2.77472 2.79374 2.80273 2.83155 2.84195 Alpha virt. eigenvalues -- 2.84380 2.85877 2.89161 2.89428 2.89930 Alpha virt. eigenvalues -- 2.90162 2.90553 2.91476 2.91961 2.92772 Alpha virt. eigenvalues -- 2.93584 2.94490 2.94911 2.96075 2.96684 Alpha virt. eigenvalues -- 2.97027 2.97443 2.98341 2.98924 2.99276 Alpha virt. eigenvalues -- 3.02410 3.02516 3.04354 3.04585 3.05361 Alpha virt. eigenvalues -- 3.07989 3.08397 3.09570 3.10535 3.11323 Alpha virt. eigenvalues -- 3.12157 3.13553 3.14323 3.14640 3.15723 Alpha virt. eigenvalues -- 3.15980 3.16824 3.17841 3.19109 3.19390 Alpha virt. eigenvalues -- 3.19725 3.20567 3.22322 3.23450 3.24144 Alpha virt. eigenvalues -- 3.24984 3.26508 3.27494 3.28145 3.28864 Alpha virt. eigenvalues -- 3.29988 3.30435 3.30627 3.31960 3.32226 Alpha virt. eigenvalues -- 3.33717 3.33879 3.34459 3.35607 3.36500 Alpha virt. eigenvalues -- 3.36680 3.37316 3.37854 3.38898 3.40329 Alpha virt. eigenvalues -- 3.40495 3.40902 3.41369 3.41935 3.42195 Alpha virt. eigenvalues -- 3.43078 3.43283 3.44487 3.45048 3.45335 Alpha virt. eigenvalues -- 3.45833 3.46530 3.46867 3.47718 3.48434 Alpha virt. eigenvalues -- 3.48680 3.49013 3.49801 3.50139 3.50638 Alpha virt. eigenvalues -- 3.51424 3.52623 3.53333 3.53787 3.54798 Alpha virt. eigenvalues -- 3.55066 3.55861 3.56491 3.57275 3.58180 Alpha virt. eigenvalues -- 3.58938 3.59060 3.59466 3.60182 3.60672 Alpha virt. eigenvalues -- 3.60933 3.61247 3.62147 3.62486 3.62814 Alpha virt. eigenvalues -- 3.64129 3.64356 3.64959 3.65339 3.66335 Alpha virt. eigenvalues -- 3.66388 3.66757 3.67398 3.68225 3.68456 Alpha virt. eigenvalues -- 3.69493 3.70072 3.70113 3.70629 3.71515 Alpha virt. eigenvalues -- 3.72683 3.72708 3.72850 3.73412 3.74893 Alpha virt. eigenvalues -- 3.74992 3.76473 3.77585 3.78090 3.78549 Alpha virt. eigenvalues -- 3.78910 3.79344 3.80141 3.81028 3.81774 Alpha virt. eigenvalues -- 3.82701 3.83812 3.84856 3.85067 3.85994 Alpha virt. eigenvalues -- 3.86742 3.88169 3.88574 3.89032 3.89460 Alpha virt. eigenvalues -- 3.90564 3.90853 3.92351 3.93051 3.93907 Alpha virt. eigenvalues -- 3.94248 3.95884 3.98082 3.99124 3.99219 Alpha virt. eigenvalues -- 4.02128 4.02286 4.02759 4.03427 4.04910 Alpha virt. eigenvalues -- 4.06093 4.06886 4.08010 4.08232 4.08984 Alpha virt. eigenvalues -- 4.09047 4.09593 4.10589 4.11958 4.13183 Alpha virt. eigenvalues -- 4.14173 4.14404 4.16952 4.17531 4.18096 Alpha virt. eigenvalues -- 4.19642 4.21254 4.21320 4.22880 4.24522 Alpha virt. eigenvalues -- 4.26519 4.26815 4.31129 4.33269 4.34422 Alpha virt. eigenvalues -- 4.37797 4.41137 4.43364 4.45076 4.52184 Alpha virt. eigenvalues -- 4.52588 4.53595 4.55746 4.58228 4.60553 Alpha virt. eigenvalues -- 4.66499 4.69413 4.70517 4.77513 4.81012 Alpha virt. eigenvalues -- 4.82553 4.83071 4.83347 4.85976 4.88100 Alpha virt. eigenvalues -- 4.90931 4.97408 5.00503 5.03084 5.04592 Alpha virt. eigenvalues -- 5.06777 5.08321 5.09305 5.11453 5.12630 Alpha virt. eigenvalues -- 5.12950 5.14484 5.16415 5.18612 5.19892 Alpha virt. eigenvalues -- 5.22818 5.23931 5.27953 5.29824 5.30727 Alpha virt. eigenvalues -- 5.34298 5.36867 5.38919 5.42895 5.48633 Alpha virt. eigenvalues -- 5.54205 5.56158 5.62480 5.64751 5.72181 Alpha virt. eigenvalues -- 5.76440 5.81855 5.97264 5.99455 6.39389 Alpha virt. eigenvalues -- 6.46704 6.54197 6.65653 6.81206 6.87557 Alpha virt. eigenvalues -- 7.01987 7.14937 7.19008 7.30540 7.54098 Alpha virt. eigenvalues -- 8.19917 8.27599 8.28309 8.29061 8.31556 Alpha virt. eigenvalues -- 8.31806 8.36841 8.37410 8.38185 8.39364 Alpha virt. eigenvalues -- 8.41896 8.43066 8.44110 8.45048 8.45403 Alpha virt. eigenvalues -- 8.48491 8.51020 8.51436 8.52142 8.53023 Alpha virt. eigenvalues -- 8.53909 8.54657 8.55599 8.57030 8.57290 Alpha virt. eigenvalues -- 8.58606 8.59838 8.60624 8.61790 8.64165 Alpha virt. eigenvalues -- 8.68034 8.68750 8.69344 8.71163 8.71670 Alpha virt. eigenvalues -- 8.72981 8.73199 8.76391 8.77671 8.78475 Alpha virt. eigenvalues -- 8.79284 8.80571 8.81323 8.83528 8.86261 Alpha virt. eigenvalues -- 8.86702 8.88481 8.90063 8.92393 8.93107 Alpha virt. eigenvalues -- 8.97162 8.99969 9.10095 9.17098 9.21231 Alpha virt. eigenvalues -- 9.23458 9.27349 9.30367 9.52838 9.60644 Alpha virt. eigenvalues -- 9.78000 9.82673 17.40672 17.79909 17.91386 Alpha virt. eigenvalues -- 23.78105 23.80905 23.93965 23.98818 24.05846 Alpha virt. eigenvalues -- 24.07882 24.09795 24.10598 24.11318 24.13379 Alpha virt. eigenvalues -- 24.14248 24.15097 24.16352 24.18259 24.21758 Alpha virt. eigenvalues -- 24.23894 24.25558 24.26675 24.27854 24.32380 Alpha virt. eigenvalues -- 24.32766 24.36364 35.69709 35.71251 35.81520 Alpha virt. eigenvalues -- 35.83200 35.95413 50.27343 66.97275 67.01207 Alpha virt. eigenvalues -- 189.54782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.315719 -0.007022 0.000012 0.017548 -0.016875 -0.004836 2 F -0.007022 9.248404 0.000179 -0.004254 -0.001492 -0.001753 3 F 0.000012 0.000179 9.338159 0.002972 0.000661 0.000107 4 O 0.017548 -0.004254 0.002972 8.469362 0.051933 -0.024614 5 N -0.016875 -0.001492 0.000661 0.051933 6.866893 -0.334576 6 N -0.004836 -0.001753 0.000107 -0.024614 -0.334576 7.568680 7 N 0.000080 -0.000139 0.000876 -0.005145 0.079899 -0.036311 8 N -0.212746 0.000113 -0.000029 0.030414 -0.012255 0.009132 9 N 0.000059 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.006538 -0.002436 0.001008 0.017625 0.024997 0.228794 11 C -0.009610 -0.009305 -0.011271 -0.028101 0.246542 -0.138458 12 C 0.236115 -0.080801 -0.001190 -0.058681 -0.592321 -0.094669 13 C 0.159138 -0.121370 -0.036677 0.127569 -0.092689 -0.008435 14 C 0.220414 -0.030946 0.003686 -0.087441 0.001363 -0.024022 15 C -0.166859 -0.027890 -0.004249 0.118190 -0.003371 0.000362 16 C -1.863185 0.029526 0.000182 0.017220 0.014670 0.001913 17 C -3.667794 -0.001918 -0.000004 -0.065476 0.001369 0.021876 18 C 3.110019 0.004920 0.000011 -0.028229 0.008831 -0.015681 19 C -0.017898 -0.000000 -0.000000 -0.000254 -0.000238 0.000248 20 C 0.314079 -0.000040 -0.000002 0.012490 0.000825 -0.001527 21 C -0.247418 -0.000021 -0.000000 0.000569 -0.000115 0.001506 22 C -0.036851 -0.000002 -0.000000 0.002962 -0.000323 0.000099 23 C -0.040831 -0.000001 0.000000 0.001202 -0.000929 0.000749 24 C -0.064408 -0.000003 0.000002 -0.007565 0.001524 -0.000732 25 C 0.358330 0.000063 -0.000002 0.026172 -0.000845 -0.006174 26 C -0.032049 0.030189 -0.060944 -0.057668 0.075129 0.087743 27 C 0.054404 0.023450 -0.028506 -0.043032 0.191576 0.057600 28 C 0.022481 -0.000823 0.270508 0.075369 0.057460 -0.003676 29 C -0.006135 0.084944 -0.177325 0.029732 0.034771 0.012727 30 C -0.029426 0.022897 0.028256 -0.015022 0.037228 -0.013389 31 C -0.115322 0.153208 0.022080 -0.058360 0.104919 -0.005651 32 H 0.000490 -0.000058 -0.000022 0.001494 0.019341 -0.047625 33 H -0.000273 0.003273 -0.001106 -0.001458 -0.079557 0.007295 34 H 0.003728 -0.001997 0.000662 0.028720 -0.092731 0.118798 35 H -0.165601 0.021325 0.000176 -0.013905 -0.000732 -0.008275 36 H -0.206333 -0.000036 -0.000000 -0.000214 -0.000899 0.000659 37 H 0.016287 0.000003 0.000000 -0.000239 0.000276 -0.000200 38 H 0.000411 -0.000000 -0.000000 0.000032 0.000005 0.000009 39 H 0.000168 0.000000 -0.000000 -0.000293 -0.000089 0.000404 40 H 0.001173 0.000045 -0.000010 0.001420 0.004518 -0.009144 41 H -0.000167 -0.001547 -0.026226 -0.001612 0.015815 -0.017057 42 H 0.000026 -0.001576 -0.014971 -0.000502 0.000121 -0.000170 43 H 0.001057 -0.025494 -0.001591 0.000145 -0.001682 0.000298 44 H -0.001711 0.003101 -0.000154 0.004171 0.027038 -0.020965 45 H -0.103764 -0.003962 0.000047 0.004449 -0.100284 0.051638 46 H -0.005535 -0.001397 0.000886 -0.013485 -0.002466 0.001898 47 H -0.009693 0.000495 -0.000245 -0.000297 -0.000260 0.000535 48 H 0.001429 0.002995 -0.001567 0.005450 0.001289 -0.002039 7 8 9 10 11 12 1 S 0.000080 -0.212746 0.000059 0.006538 -0.009610 0.236115 2 F -0.000139 0.000113 0.000000 -0.002436 -0.009305 -0.080801 3 F 0.000876 -0.000029 0.000000 0.001008 -0.011271 -0.001190 4 O -0.005145 0.030414 0.000000 0.017625 -0.028101 -0.058681 5 N 0.079899 -0.012255 0.000000 0.024997 0.246542 -0.592321 6 N -0.036311 0.009132 0.000000 0.228794 -0.138458 -0.094669 7 N 7.012312 -0.000393 0.000000 0.282496 0.063320 0.073037 8 N -0.000393 7.115927 0.000038 0.002326 0.001892 0.183120 9 N 0.000000 0.000038 7.037425 0.000000 -0.000000 -0.000003 10 C 0.282496 0.002326 0.000000 5.082380 -0.285747 -0.095545 11 C 0.063320 0.001892 -0.000000 -0.285747 6.450532 -1.249024 12 C 0.073037 0.183120 -0.000003 -0.095545 -1.249024 14.337435 13 C 0.007379 0.013755 -0.000007 -0.013251 0.300996 -2.547435 14 C 0.011665 -0.312444 0.000026 -0.031029 -0.059948 0.732337 15 C 0.001369 0.136376 -0.000000 0.002540 -0.023545 -0.203419 16 C 0.004534 0.387267 -0.000184 -0.019330 0.018639 0.089468 17 C -0.000534 0.110799 -0.000182 -0.005766 0.008268 -0.094667 18 C 0.001006 -0.284914 -0.004426 0.003050 -0.015405 -0.153119 19 C -0.000003 -0.002172 -0.390762 -0.000199 0.000076 0.001148 20 C 0.000114 -0.221374 0.033252 -0.000881 -0.000182 0.009383 21 C -0.000079 -0.101763 0.002531 -0.000837 0.000507 -0.004738 22 C -0.000014 -0.029979 -0.055578 -0.000191 0.000262 0.005176 23 C 0.000001 0.019071 0.719265 -0.000130 -0.000104 0.006571 24 C -0.000014 0.045188 -0.031007 -0.000635 0.001300 -0.005456 25 C -0.000044 0.121418 0.005064 0.003568 -0.000701 0.034553 26 C -0.015619 0.038345 -0.000003 0.052650 0.233600 -1.958631 27 C -0.009328 -0.022786 0.000000 0.039653 0.014909 -1.530505 28 C 0.017630 -0.003035 0.000000 0.019696 -0.160170 0.276244 29 C -0.008251 0.000709 -0.000000 0.000807 0.069288 -0.306161 30 C 0.002925 -0.005906 0.000000 -0.003412 -0.005508 -0.544417 31 C -0.004967 0.005023 -0.000000 -0.003509 0.014549 -0.848496 32 H -0.024841 0.000248 0.000000 0.414604 -0.036727 0.056128 33 H -0.011980 -0.000002 0.000000 -0.031560 0.377425 0.140544 34 H -0.000102 -0.003608 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0.003101 -0.003962 -0.001397 0.000495 0.002995 3 F -0.001591 -0.000154 0.000047 0.000886 -0.000245 -0.001567 4 O 0.000145 0.004171 0.004449 -0.013485 -0.000297 0.005450 5 N -0.001682 0.027038 -0.100284 -0.002466 -0.000260 0.001289 6 N 0.000298 -0.020965 0.051638 0.001898 0.000535 -0.002039 7 N 0.000204 -0.006002 0.006036 -0.000071 0.000067 0.000248 8 N -0.000165 0.017610 -0.044301 -0.016586 0.012642 0.009376 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000203 0.004759 -0.035679 -0.001553 0.000295 0.001117 11 C 0.000817 0.039130 0.017253 0.005732 -0.001049 -0.009518 12 C 0.004342 0.445044 0.194106 -0.021079 -0.033593 0.021746 13 C 0.009156 -0.169722 -0.092737 -0.020360 -0.009547 0.010272 14 C -0.002218 0.022934 0.104361 0.016957 -0.105862 -0.162516 15 C 0.003697 0.008529 -0.084534 0.301853 0.555027 0.519936 16 C -0.003162 -0.011988 0.271645 0.048780 0.000062 -0.100660 17 C -0.000056 -0.007381 0.078401 -0.006388 0.018192 -0.010477 18 C -0.000555 0.003949 -0.118816 -0.016641 -0.045370 0.004987 19 C 0.000000 0.000069 0.001804 0.000076 -0.000014 -0.000011 20 C -0.000021 -0.001131 0.006057 -0.001742 -0.004113 0.002878 21 C -0.000014 -0.000627 0.000813 0.002573 -0.002514 0.000201 22 C -0.000001 -0.000086 -0.000861 0.000748 -0.000294 0.000080 23 C 0.000001 -0.000019 0.005079 0.001161 -0.000252 -0.000148 24 C 0.000006 0.000406 0.005903 -0.000162 0.001971 -0.001670 25 C 0.000027 0.000384 -0.015288 0.006608 0.001636 -0.002466 26 C -0.001668 0.001109 -0.091404 0.041847 0.022922 0.010648 27 C 0.009542 -0.019993 0.014555 0.012720 -0.002093 0.030262 28 C -0.008219 -0.004113 0.005660 -0.009626 -0.009518 -0.004137 29 C -0.106003 0.007818 -0.001287 -0.001478 0.002954 0.011089 30 C 0.384129 0.039162 -0.014862 0.002378 0.004409 0.014902 31 C -0.016660 0.025072 -0.036686 -0.003707 0.017596 0.054740 32 H -0.000042 0.002198 -0.005795 -0.000141 0.000015 0.000041 33 H -0.000274 -0.023661 0.019927 0.000258 -0.000284 -0.000550 34 H 0.000118 -0.009247 0.037200 0.014102 -0.000610 -0.006306 35 H -0.006228 -0.026548 0.026976 0.008242 -0.034073 -0.016839 36 H -0.000003 -0.000881 -0.000930 -0.000672 0.001350 -0.000448 37 H 0.000000 0.000228 0.000324 0.000400 -0.000399 0.000016 38 H 0.000000 -0.000009 -0.000146 -0.000043 0.000033 -0.000000 39 H -0.000000 -0.000005 0.000007 0.000298 -0.000047 -0.000024 40 H 0.000003 0.001009 -0.005458 -0.008401 0.002297 0.001225 41 H 0.001281 0.001410 -0.007770 -0.003240 -0.000007 0.000141 42 H 0.000524 -0.000049 -0.000280 -0.000142 0.000088 -0.000690 43 H 0.690722 -0.003071 0.000828 0.000333 0.000221 -0.001891 44 H -0.003071 0.765282 -0.127686 -0.003909 0.001706 0.003955 45 H 0.000828 -0.127686 0.891297 0.010221 -0.005186 -0.007838 46 H 0.000333 -0.003909 0.010221 0.680823 -0.028753 -0.051412 47 H 0.000221 0.001706 -0.005186 -0.028753 0.620994 -0.005662 48 H -0.001891 0.003955 -0.007838 -0.051412 -0.005662 0.648556 Mulliken charges: 1 1 S -0.807364 2 F -0.302846 3 F -0.304379 4 O -0.531366 5 N 0.465734 6 N -0.353087 7 N -0.442334 8 N -0.022222 9 N -0.305582 10 C 0.348019 11 C 0.210550 12 C -0.515779 13 C 0.023909 14 C -0.067653 15 C -0.458778 16 C 1.215224 17 C 0.709655 18 C -0.339210 19 C -0.832334 20 C 0.827483 21 C -0.207298 22 C -0.351796 23 C 1.210675 24 C -0.526527 25 C 0.025223 26 C 0.544846 27 C -0.305656 28 C -0.072658 29 C 0.158013 30 C -0.365019 31 C 0.199172 32 H -0.011038 33 H 0.011850 34 H 0.550173 35 H 0.085737 36 H 0.012019 37 H 0.008855 38 H 0.050085 39 H 0.064580 40 H -0.040077 41 H 0.010604 42 H 0.071360 43 H 0.071767 44 H 0.012884 45 H 0.150977 46 H 0.060096 47 H 0.034226 48 H 0.029288 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.807364 2 F -0.302846 3 F -0.304379 4 O 0.018807 5 N 0.465734 6 N -0.353087 7 N -0.442334 8 N -0.022222 9 N -0.305582 10 C 0.336981 11 C 0.222399 12 C -0.351918 13 C 0.023909 14 C 0.018083 15 C -0.335168 16 C 1.215224 17 C 0.721673 18 C -0.339210 19 C -0.832334 20 C 0.827483 21 C -0.198443 22 C -0.301711 23 C 1.210675 24 C -0.461947 25 C -0.014854 26 C 0.544846 27 C -0.295052 28 C -0.072658 29 C 0.229374 30 C -0.293252 31 C 0.199172 Electronic spatial extent (au): = 99955.0523 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2743 Y= 0.7469 Z= -3.1212 Tot= 11.7222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.6664 YY= -197.0292 ZZ= -234.8923 XY= -91.7987 XZ= -85.2615 YZ= -5.8116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8629 YY= 14.5001 ZZ= -23.3630 XY= -91.7987 XZ= -85.2615 YZ= -5.8116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -304.7903 YYY= -5147.9906 ZZZ= -3937.8607 XYY= -956.6374 XXY= -1690.2475 XXZ= -1216.7856 XZZ= -963.3070 YZZ= -1563.7612 YYZ= -1205.2386 XYZ= -527.9262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4145.9314 YYYY= -94628.7258 ZZZZ= -59439.4280 XXXY= -2225.3550 XXXZ= -2842.3339 YYYX= -11277.5220 YYYZ= -27364.9901 ZZZX= -12092.3767 ZZZY= -24063.8642 XXYY= -16262.7532 XXZZ= -10940.0680 YYZZ= -21796.7282 XXYZ= -8460.2228 YYXZ= -4717.3593 ZZXY= -5172.7677 N-N= 3.119257961480D+03 E-N=-1.044534255801D+04 KE= 1.788400693382D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\22-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,0,-2.96442 8,7.977251,6.694373\F,0,-2.005364,10.811608,2.790473\F,0,2.380435,9.36 2862,-0.051218\O,0,1.084758,8.43152,4.46865\N,0,1.112911,11.207006,5.0 95342\N,0,2.111555,10.9351,5.962603\N,0,2.702762,12.624669,4.577896\N, 0,-0.487056,7.380676,6.491411\N,0,3.763363,4.203109,11.978402\C,0,3.03 799,11.809923,5.611552\C,0,1.483525,12.211788,4.279368\C,0,-0.111166,1 0.438707,5.109429\C,0,-0.054412,9.196616,4.176828\C,0,-1.350905,8.3405 88,4.375888\C,0,-1.363108,7.114366,3.453563\C,0,-1.472197,7.893354,5.8 06947\C,0,-2.182727,7.278565,8.051758\C,0,-0.862548,7.032623,7.771375\ C,0,2.980389,4.686027,11.266895\C,0,0.125099,6.437941,8.682749\C,0,-0. 109193,6.369108,10.064297\C,0,0.820802,5.793639,10.91444\C,0,2.016778, 5.278586,10.393134\C,0,2.266416,5.349683,9.01574\C,0,1.326841,5.924527 ,8.174062\C,0,0.065218,9.648512,2.725261\C,0,1.182095,9.293442,1.96700 9\C,0,1.29325,9.720934,0.652489\C,0,0.324977,10.502238,0.040655\C,0,-0 .793877,10.863896,0.784496\C,0,-0.90267,10.436142,2.097908\H,0,3.98799 4,11.865153,6.12607\H,0,0.841819,12.607271,3.504417\H,0,0.914046,7.995 896,5.326342\H,0,-2.211639,8.972418,4.139679\H,0,-2.732903,7.070632,8. 958192\H,0,-1.018917,6.784546,10.48537\H,0,0.632216,5.747664,11.981608 \H,0,3.19181,4.952195,8.612755\H,0,1.515709,5.973326,7.107563\H,0,1.95 8481,8.684672,2.413071\H,0,0.44621,10.817713,-0.989482\H,0,-1.583699,1 1.472973,0.358741\H,0,-0.939513,11.090511,4.826732\H,0,-0.259646,10.11 4525,6.140918\H,0,-0.479551,6.497709,3.633355\H,0,-2.255037,6.509369,3 .635963\H,0,-1.36625,7.421432,2.404887\\Version=ES64L-G16RevA.03\HF=-1 794.6023433\RMSD=2.019e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 1 days 6 hours 44 minutes 18.3 seconds. Elapsed time: 0 days 7 hours 41 minutes 43.8 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 22 13:18:42 2024.