Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_carbontetrachloride_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_carbontetrachloride_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-130777.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= 130779. 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 21-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=carbon tetrachloride) ---------------------------------------------------------------------- 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=11,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=11/2; 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 -2.96226 7.97645 6.68952 F -2.01876 10.80392 2.78979 F 2.36989 9.38248 -0.06124 O 1.08628 8.43572 4.45582 N 1.11416 11.20027 5.10016 N 2.09629 10.92875 5.98592 N 2.72369 12.59913 4.59285 N -0.48393 7.3812 6.49054 N 3.75925 4.20355 11.98445 C 3.03499 11.79226 5.64001 C 1.50709 12.19345 4.27904 C -0.11306 10.43907 5.10383 C -0.05538 9.19737 4.17051 C -1.3485 8.33636 4.37188 C -1.35476 7.10875 3.45142 C -1.46804 7.8912 5.80358 C -2.18093 7.28103 8.04938 C -0.86036 7.03551 7.77073 C 2.97864 4.68796 11.27173 C 0.1268 6.44231 8.68374 C -0.10625 6.37817 10.06541 C 0.82268 5.80234 10.91647 C 2.01665 5.28195 10.39658 C 2.26493 5.34942 9.01903 C 1.32673 5.92463 8.17604 C 0.05843 9.65118 2.71912 C 1.17615 9.30334 1.95899 C 1.28346 9.73329 0.64482 C 0.30981 10.51078 0.03632 C -0.8098 10.86562 0.78222 C -0.9145 10.43489 2.0949 H 3.97712 11.84514 6.16874 H 0.88218 12.58483 3.48835 H 0.93256 8.01538 5.32312 H -2.21206 8.96441 4.13492 H -2.73101 7.07311 8.95579 H -1.01416 6.79869 10.4857 H 0.63577 5.75987 11.98413 H 3.18947 4.94862 8.61732 H 1.5147 5.97122 7.10927 H 1.95693 8.6998 2.4045 H 0.42894 10.82849 -0.99338 H -1.60365 11.47144 0.35921 H -0.93772 11.09354 4.81558 H -0.26881 10.11482 6.13438 H -0.46671 6.49885 3.6315 H -2.24259 6.4979 3.63493 H -1.35972 7.41454 2.40236 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962256 7.976451 6.689523 2 9 0 -2.018756 10.803920 2.789791 3 9 0 2.369893 9.382484 -0.061242 4 8 0 1.086275 8.435722 4.455817 5 7 0 1.114158 11.200275 5.100157 6 7 0 2.096289 10.928753 5.985915 7 7 0 2.723690 12.599129 4.592850 8 7 0 -0.483929 7.381202 6.490538 9 7 0 3.759253 4.203553 11.984447 10 6 0 3.034992 11.792264 5.640011 11 6 0 1.507089 12.193454 4.279036 12 6 0 -0.113061 10.439066 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348504 8.336358 4.371879 15 6 0 -1.354757 7.108754 3.451423 16 6 0 -1.468041 7.891198 5.803584 17 6 0 -2.180926 7.281029 8.049384 18 6 0 -0.860357 7.035509 7.770728 19 6 0 2.978637 4.687956 11.271729 20 6 0 0.126796 6.442310 8.683741 21 6 0 -0.106247 6.378174 10.065409 22 6 0 0.822679 5.802342 10.916473 23 6 0 2.016653 5.281952 10.396582 24 6 0 2.264932 5.349423 9.019032 25 6 0 1.326726 5.924625 8.176036 26 6 0 0.058434 9.651184 2.719120 27 6 0 1.176151 9.303336 1.958986 28 6 0 1.283456 9.733285 0.644815 29 6 0 0.309813 10.510779 0.036319 30 6 0 -0.809802 10.865622 0.782224 31 6 0 -0.914503 10.434891 2.094897 32 1 0 3.977121 11.845141 6.168739 33 1 0 0.882178 12.584833 3.488352 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212063 8.964412 4.134917 36 1 0 -2.731005 7.073111 8.955790 37 1 0 -1.014161 6.798687 10.485696 38 1 0 0.635773 5.759865 11.984130 39 1 0 3.189465 4.948615 8.617318 40 1 0 1.514703 5.971217 7.109271 41 1 0 1.956932 8.699798 2.404499 42 1 0 0.428937 10.828490 -0.993375 43 1 0 -1.603649 11.471436 0.359214 44 1 0 -0.937716 11.093537 4.815577 45 1 0 -0.268807 10.114819 6.134378 46 1 0 -0.466708 6.498855 3.631502 47 1 0 -2.242594 6.497900 3.634927 48 1 0 -1.359719 7.414544 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908430 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434729 3.912804 5.614381 2.838786 0.000000 6 N 5.899155 5.211947 6.247713 3.094597 1.350138 7 N 7.622019 5.381876 5.668558 4.475920 2.191973 8 N 2.556564 5.269366 7.421270 2.778065 4.367191 9 N 9.351452 12.707948 13.185229 9.040815 10.165830 10 C 7.185324 5.885656 6.225246 4.057855 2.081225 11 C 6.600652 4.071884 5.242518 3.785351 1.347234 12 C 4.086172 3.019865 5.827472 2.423163 1.444133 13 C 4.035596 2.888289 4.880973 1.401745 2.498737 14 C 2.846964 3.006843 5.879916 2.438251 3.846702 15 C 3.717828 3.812205 5.601935 2.954368 5.055137 16 C 1.739205 4.227314 7.165881 2.938965 4.255884 17 C 1.715608 6.332486 9.534586 4.992158 5.908977 18 C 2.544082 6.352365 8.791050 4.091284 5.326907 19 C 8.191765 11.589747 12.281913 8.005213 9.163781 20 C 3.984060 7.639744 9.494779 4.771754 6.037813 21 C 4.701902 8.728089 10.849249 6.092876 7.028213 22 C 6.076149 9.956530 11.649958 6.981708 7.940540 23 C 6.766989 10.229366 11.238560 6.790034 7.993320 24 C 6.296934 9.322283 9.936195 5.633596 7.135428 25 C 4.981473 8.000713 8.994317 4.494825 6.110540 26 C 5.262452 2.376660 3.625666 2.355827 3.030441 27 C 6.423785 3.626213 2.347894 2.644806 3.670038 28 C 7.592828 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350850 4.943755 5.173474 30 C 6.919288 2.344291 3.608545 4.795290 4.739004 31 C 5.598911 1.355889 4.067401 3.684255 3.705788 32 H 7.961968 6.960745 6.889160 4.786986 3.123184 33 H 6.801790 3.474918 5.006791 4.265298 2.137459 34 H 4.127730 4.785806 5.738137 0.975973 3.197851 35 H 2.839871 2.287033 6.227106 3.355819 4.122441 36 H 2.450605 7.241946 10.614105 6.056244 6.832618 37 H 4.426413 8.733731 11.373906 6.591749 7.273771 38 H 6.774358 10.817804 12.697304 8.002416 8.787263 39 H 7.122349 9.765768 9.779995 5.822492 7.467300 40 H 4.923445 7.382294 7.986510 3.646663 5.616050 41 H 6.563770 4.514629 2.591616 2.244033 3.772165 42 H 8.869117 4.506013 2.593668 5.987581 6.143198 43 H 7.357550 2.554525 4.508829 5.764842 5.471430 44 H 4.162531 2.314376 6.136069 3.360052 2.074263 45 H 3.483600 3.837114 6.773829 2.733712 2.039711 46 H 4.214563 4.653054 5.477041 2.615856 5.172952 47 H 3.469090 4.393878 6.577045 3.938322 5.960454 48 H 4.611247 3.474521 4.883866 3.352963 5.265920 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415573 6.412238 0.000000 9 N 9.163850 11.233601 7.634467 0.000000 10 C 1.321539 1.358119 5.706459 9.917911 0.000000 11 C 2.204555 1.320291 5.657973 11.326258 2.085112 12 C 2.428804 3.601962 3.378021 10.060780 3.468266 13 C 3.305006 4.412884 2.977362 10.027330 4.294566 14 C 4.603501 5.899391 2.479623 10.055866 5.724201 15 C 5.738097 6.934032 3.173136 10.363676 6.781967 16 C 4.686623 6.418808 1.304024 8.895302 5.960065 17 C 5.988185 8.017797 2.306477 7.761527 7.304938 18 C 5.204293 7.341537 1.378437 6.864124 6.506951 19 C 8.225929 10.356596 6.488661 1.162744 9.065904 20 C 5.593330 7.834901 2.462650 5.394575 6.807636 21 C 6.496245 8.755440 3.732079 4.832574 7.665762 22 C 7.225827 9.476200 4.877389 3.510009 8.283390 23 C 7.165660 9.366124 5.090868 2.592473 8.126878 24 C 6.352729 8.506455 4.251781 3.512791 7.315803 25 C 5.516353 7.703229 2.870713 4.835625 6.616554 26 C 4.056721 4.393727 4.435152 11.367455 4.687827 27 C 4.439008 4.493814 5.194750 11.540800 4.816638 28 C 5.533280 5.086680 6.544343 12.856701 5.679723 29 C 6.226065 5.563271 7.216732 13.944085 6.361617 30 C 5.960516 5.478274 6.695687 13.811199 6.264120 31 C 4.944572 4.915297 5.369550 12.588756 5.478029 32 H 2.100172 2.150119 6.319120 9.605404 1.081645 33 H 3.233340 2.147391 6.160937 12.276280 3.145220 34 H 3.206450 4.975159 1.942032 8.178849 4.334226 35 H 5.083968 6.146749 3.322943 10.951599 6.147653 36 H 6.854845 8.906504 3.349886 7.715606 8.155459 37 H 6.854223 9.074265 4.072070 5.636174 8.050597 38 H 8.051652 10.284257 5.836268 3.489733 9.077111 39 H 6.624301 8.657000 4.892289 3.495330 7.464834 40 H 5.116379 7.191887 2.522978 5.650662 6.193108 41 H 4.220687 4.536693 4.938847 10.734989 4.603705 42 H 7.176392 6.293406 8.290119 14.946727 7.191814 43 H 6.756020 6.158021 7.454993 14.721715 7.036102 44 H 3.256076 3.965137 4.097908 10.996640 4.117077 45 H 2.505635 4.183676 2.765102 9.240760 3.738089 46 H 5.633490 6.950984 2.992143 9.638405 6.657041 47 H 6.632157 7.925061 3.468089 10.535686 7.739739 48 H 6.093890 6.953588 4.181063 11.328312 6.997162 11 12 13 14 15 11 C 0.000000 12 C 2.526471 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546263 1.566547 0.000000 15 C 5.893155 3.919598 2.562770 1.534370 0.000000 16 C 5.448399 2.969386 2.523619 1.504073 2.481474 17 C 7.207558 4.788062 4.820376 3.915442 4.674771 18 C 6.663416 4.388050 4.275892 3.671876 4.348125 19 C 10.363190 8.982027 8.942454 8.924288 9.262600 20 C 7.374435 5.370971 5.290828 4.935188 5.478713 21 C 8.360768 6.411562 6.534552 6.147680 6.770328 22 C 9.239605 7.494105 7.602980 7.346222 7.885107 23 C 9.244073 7.690559 7.641196 7.546570 7.933401 24 C 8.359584 6.847489 6.610505 6.601116 6.869910 25 C 7.383587 5.647264 5.354005 5.238790 5.560079 26 C 3.315882 2.517345 1.524932 2.537687 2.999554 27 C 3.720878 3.583575 2.533517 3.623670 3.667295 28 C 4.394315 4.725593 3.809222 4.771753 4.661049 29 C 4.718635 5.085633 4.353148 5.125934 5.099755 30 C 4.399865 4.398148 3.851319 4.424138 4.640653 31 C 3.705012 3.113844 2.564701 3.126795 3.619002 32 H 3.129434 4.454286 5.221558 6.625900 7.631913 33 H 1.081144 2.864367 3.580395 4.879150 5.915461 34 H 4.344709 2.648709 1.923964 2.492211 3.091441 35 H 4.927431 2.742118 2.169521 1.093772 2.155366 36 H 8.127200 5.746378 5.879661 4.951701 5.673921 37 H 8.601328 6.559633 6.823093 6.313080 7.049336 38 H 10.075650 8.354290 8.564280 8.277804 8.865032 39 H 8.610387 7.307278 6.953783 7.077692 7.211285 40 H 6.835680 5.160724 4.637843 4.613584 4.786193 41 H 3.990223 3.820514 2.723188 3.863752 3.820308 42 H 5.551924 6.133625 5.436981 6.177052 6.064176 43 H 5.055987 5.079277 4.700472 5.098558 5.353195 44 H 2.734002 1.091549 2.188624 2.822703 4.232415 45 H 3.304062 1.091520 2.178085 2.726733 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849404 4.714381 3.515382 2.173114 1.093193 48 H 5.880346 4.242620 2.829506 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723016 3.030478 2.503264 3.718676 1.402651 22 C 5.979327 4.407761 3.774788 2.452798 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764117 2.453886 2.424551 25 C 4.160127 3.762910 2.486296 3.720413 1.401996 26 C 3.865436 6.248526 5.762350 10.310594 6.773348 27 C 4.875122 7.242419 6.562526 10.548833 7.383017 28 C 6.130001 8.534820 7.915337 11.885297 8.763145 29 C 6.579082 8.991345 8.559666 12.932994 9.558444 30 C 5.873205 8.218327 7.969411 12.749335 9.103674 31 C 4.531130 6.856135 6.616176 11.506435 7.774180 32 H 6.739198 7.892369 7.007148 8.846625 7.095127 33 H 5.737076 7.636488 7.222892 11.284359 8.080424 34 H 2.451355 4.203045 3.188337 7.116474 3.797052 35 H 2.118916 4.261197 4.332078 9.806402 5.702899 36 H 3.492957 1.080458 2.214748 6.607008 2.939209 37 H 4.829261 2.744014 2.729614 4.584263 2.162367 38 H 6.867879 5.072471 4.649562 2.673110 3.408424 39 H 6.186134 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032009 2.685359 4.595206 2.151086 41 H 4.892653 7.141393 6.285172 9.786037 6.919142 42 H 7.643616 10.058198 9.636311 13.951341 10.629038 43 H 6.517489 8.776758 8.669514 13.641698 9.878477 44 H 3.392989 5.151533 5.020607 9.902080 6.142458 45 H 2.547955 3.918394 3.536909 8.147951 4.488104 46 H 2.767531 4.802918 4.192392 8.574545 5.087294 47 H 2.691521 4.483807 4.393683 9.426447 5.577421 48 H 3.436165 5.707981 5.404846 10.243107 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788498 2.426007 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044108 9.088138 9.048107 7.941201 6.728576 27 C 8.712934 9.623849 9.384615 8.164749 7.077434 28 C 10.096318 11.007797 10.744715 9.503107 8.439612 29 C 10.855145 11.866346 11.729833 10.542828 9.397974 30 C 10.334878 11.445733 11.471796 10.379183 9.145855 31 C 8.979938 10.114273 10.201099 9.160482 7.895939 32 H 7.857841 8.307039 8.049444 7.297268 6.790165 33 H 9.097103 10.058961 10.116459 9.211492 8.156615 34 H 5.123369 6.016250 5.864039 4.747878 3.558901 35 H 6.803956 8.074518 8.405415 7.547596 6.172032 36 H 2.933180 4.252976 5.274883 5.285309 4.288615 37 H 1.085256 2.133601 3.390319 3.873489 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873776 39 H 3.873283 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143982 1.084202 41 H 8.266570 9.062863 8.692447 7.421046 6.435012 42 H 11.932663 12.932969 12.767774 11.560249 10.437050 43 H 11.063171 12.226259 12.335520 11.288818 10.022820 44 H 7.105401 8.265390 8.581983 7.805180 6.567955 45 H 5.426043 6.531250 6.837128 6.119646 4.926644 46 H 6.445126 7.430912 7.308505 6.148864 4.919241 47 H 6.777124 7.930991 8.083297 7.115151 5.804340 48 H 7.833742 8.936001 8.936183 7.821964 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828342 2.430043 1.386631 0.000000 30 C 2.445457 2.787385 2.383862 1.391339 0.000000 31 C 1.396588 2.381118 2.725071 2.396341 1.385497 32 H 5.662987 5.659349 6.498423 7.268854 7.272457 33 H 3.142701 3.632300 4.046981 4.067657 3.625136 34 H 3.196989 3.610476 4.996081 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054663 4.101400 36 H 7.302293 8.318355 9.605453 10.031007 9.213107 37 H 8.343075 9.152897 10.523015 11.167901 10.523264 38 H 10.065590 10.646676 12.032773 12.861867 12.395206 39 H 8.167389 8.206730 9.491404 10.623729 10.601595 40 H 5.910694 6.143539 7.483036 8.490349 8.330069 41 H 2.146722 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406003 2.147869 1.084159 2.165319 43 H 3.412476 3.871333 3.382028 2.165285 1.084500 44 H 2.732733 3.979116 4.917230 4.973655 4.041812 45 H 3.462085 4.492250 5.717551 6.138233 5.431568 46 H 3.323461 3.655326 4.737606 5.442781 5.225395 47 H 4.009568 4.729383 5.642829 5.963888 5.409973 48 H 2.667218 3.192923 3.930892 4.239360 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520198 0.000000 33 H 3.129222 4.160564 0.000000 34 H 4.437010 4.965030 4.924307 0.000000 35 H 2.829780 7.123274 4.806227 3.493009 0.000000 36 H 7.853222 8.691310 8.563121 5.244605 5.204530 37 H 9.145350 8.307570 9.275689 5.649982 6.815991 38 H 11.047903 9.056156 10.900420 7.038789 8.943681 39 H 9.459585 7.360571 9.483759 5.034923 8.086721 40 H 7.139284 6.438252 7.566443 2.776301 5.629812 41 H 3.369205 5.305078 4.174126 3.167979 4.521602 42 H 3.390748 8.057237 4.834878 6.932912 6.062099 43 H 2.135871 8.064442 4.148553 6.558733 4.572884 44 H 2.799367 5.152822 2.701389 3.637385 2.573020 45 H 4.103264 4.585095 3.798314 2.551288 3.016210 46 H 4.249006 7.400538 6.235312 2.668210 3.062460 47 H 4.431187 8.584757 6.843715 3.903115 2.516864 48 H 3.068428 7.892885 5.739108 3.761159 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315918 0.000000 38 H 4.714939 2.459012 0.000000 39 H 6.299207 4.958233 4.302893 0.000000 40 H 4.759185 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817446 10.107324 7.361361 5.456702 42 H 11.093872 12.251160 13.933750 11.599951 9.509199 43 H 9.722002 11.168156 13.144418 11.563625 9.248773 44 H 6.043267 7.113496 9.072600 8.321474 6.124831 45 H 4.824393 5.521436 7.348707 6.694348 4.615275 46 H 5.814194 6.882556 8.457421 6.374104 4.037235 47 H 5.374104 6.966531 8.862217 7.532049 5.144487 48 H 6.704058 8.114120 9.926237 8.087121 5.700918 41 42 43 44 45 41 H 0.000000 42 H 4.290879 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463437 5.973434 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496243 6.398235 6.060286 4.768122 4.402130 47 H 4.898809 6.878391 5.989541 4.921028 4.819252 48 H 3.556973 5.136668 4.548883 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775890 0.000000 48 H 1.773904 1.771699 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): 0.2301957 0.0722032 0.0654629 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 3119.2733548971 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.02D-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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2246 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 1317. Error on total polarization charges = 0.01163 SCF Done: E(RAPF) = -1794.59640182 A.U. after 16 cycles NFock= 16 Conv=0.25D-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 0.10703091D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.2280, EpsInf= 2.1319) Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2246 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 1317. 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 8 was old state 14 New state 9 was old state 8 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 *********************************************************************** 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 -1.8391 1.0914 -1.5109 6.8563 0.7026 2 -0.4135 0.2865 -0.3971 0.4107 0.0462 3 -0.0219 -0.3337 0.8674 0.8641 0.0977 4 -0.1314 0.1401 -0.2220 0.0862 0.0102 5 -0.0010 -0.4266 0.6792 0.6432 0.0766 6 -0.1323 0.3149 -0.6864 0.5878 0.0732 7 0.1969 -0.2296 0.3650 0.2247 0.0283 8 0.2548 -0.1018 0.2889 0.1588 0.0204 9 0.2900 -0.2231 0.0091 0.1340 0.0173 10 0.2125 -0.0211 -0.0702 0.0505 0.0066 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2829 -0.1675 0.2319 0.1619 0.7020 2 0.0700 -0.0483 0.0672 0.0117 0.0464 3 0.0043 0.0567 -0.1473 0.0249 0.0980 4 0.0232 -0.0249 0.0395 0.0027 0.0102 5 0.0010 0.0764 -0.1222 0.0208 0.0775 6 0.0254 -0.0593 0.1293 0.0209 0.0745 7 -0.0371 0.0432 -0.0689 0.0080 0.0282 8 -0.0493 0.0199 -0.0565 0.0060 0.0208 9 -0.0562 0.0437 -0.0016 0.0051 0.0174 10 -0.0414 0.0055 0.0138 0.0019 0.0066 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5301 4.5302 -3.3914 2 1.5234 1.0532 -0.8906 3 -2.9101 -0.6500 -0.2897 4 0.8844 0.4794 -0.2497 5 -2.9641 -0.8729 -0.3046 6 2.3854 -0.0816 -0.6272 7 -1.5230 -1.0052 0.3695 8 -1.3205 -0.6522 0.5309 9 -0.8915 -1.1912 0.3564 10 0.2235 -0.3512 0.7342 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0321 -4.1003 7.7101 3.2006 5.0779 -0.0065 2 0.0541 -1.2268 2.0401 0.7705 1.2740 0.0987 3 -0.3292 1.6570 -3.6795 0.2811 -0.1047 -1.3258 4 0.0940 -0.6488 1.1560 0.1973 0.4736 0.1128 5 -0.7073 2.2728 -1.7750 0.3943 -0.0882 -1.1109 6 -0.0031 -2.1242 1.4949 0.6221 -0.0101 2.1451 7 -0.2038 0.9838 -2.5790 -0.1011 -1.0151 0.1348 8 -0.2732 0.4092 -0.8938 -0.6868 -0.7846 -0.6654 9 -0.2331 1.1314 -0.1739 -0.5534 -1.0283 0.8018 10 -0.1419 0.1847 0.3223 -0.5722 -0.3745 0.2731 <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 1 109.2697 78.3645 -98.9860 29.5494 89.65 2 5.4148 4.1935 -26.2586 -5.5501 91.02 3 -61.7729 136.9391 -103.4809 -9.4382 90.82 4 -4.4154 11.0181 -11.6007 -1.6660 91.33 5 -140.3782 160.6783 -149.1958 -42.9652 94.17 6 6.7834 -88.2712 21.8209 -19.8889 92.53 7 -33.7894 35.5595 -48.1389 -15.4562 94.27 8 20.9401 53.3285 6.7081 26.9922 79.50 9 -12.3781 6.5536 -3.0413 -2.9553 91.28 10 4.2536 -4.5109 -3.5337 -1.2637 91.63 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 7192.2284 -3496.5396 -3623.4747 24.0714 2 445.4775 -213.3721 -250.0898 -5.9948 3 -45.1582 -153.3770 177.6847 -6.9502 4 82.1748 -47.4808 -39.1946 -1.5002 5 -2.1377 -263.3067 146.3091 -39.7118 6 223.2350 18.1706 -304.4251 -21.0065 7 212.0182 -163.1770 -95.3571 -15.5053 8 237.9234 -46.9551 -108.4638 27.5015 9 182.8276 -187.9302 -2.3004 -2.4677 10 -33.5805 -5.2436 36.4240 -0.8000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5203 -0.1828 -0.3503 1.0534 0.7023 2 -0.0290 -0.0138 -0.0267 0.0694 0.0463 3 -0.0001 -0.0189 -0.1278 0.1468 0.0978 4 -0.0031 -0.0035 -0.0088 0.0153 0.0102 5 -0.0000 -0.0326 -0.0830 0.1156 0.0771 6 -0.0034 -0.0187 -0.0888 0.1108 0.0738 7 -0.0073 -0.0099 -0.0252 0.0424 0.0282 8 -0.0126 -0.0020 -0.0163 0.0309 0.0206 9 -0.0163 -0.0097 -0.0000 0.0261 0.0174 10 -0.0088 -0.0001 -0.0010 0.0099 0.0066 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1825 eV 296.43 nm f=0.7026 =0.000 113 -> 114 0.69899 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.44269633 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 4.5954 eV 269.80 nm f=0.0462 =0.000 111 -> 114 0.11785 112 -> 114 0.67850 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6153 eV 268.64 nm f=0.0977 =0.000 109 -> 114 0.36766 112 -> 114 -0.11901 113 -> 115 0.53051 113 -> 116 0.14068 113 -> 117 0.17748 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8228 eV 257.08 nm f=0.0102 =0.000 111 -> 114 0.69292 112 -> 114 -0.12184 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8595 eV 255.14 nm f=0.0766 =0.000 109 -> 114 -0.39322 113 -> 115 0.42777 113 -> 116 -0.12887 113 -> 117 -0.32092 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0830 eV 243.92 nm f=0.0732 =0.000 110 -> 114 -0.12738 110 -> 118 -0.20748 112 -> 115 0.43110 112 -> 116 -0.40999 113 -> 116 0.18603 113 -> 117 -0.10974 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1450 eV 240.98 nm f=0.0283 =0.000 106 -> 114 -0.18620 110 -> 114 0.62738 112 -> 116 -0.15079 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2572 eV 235.84 nm f=0.0204 =0.000 106 -> 114 0.15021 110 -> 114 0.20814 111 -> 115 0.14743 112 -> 115 0.45053 112 -> 116 0.26348 112 -> 117 -0.13830 113 -> 116 -0.22703 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2847 eV 234.61 nm f=0.0173 =0.000 104 -> 114 -0.21386 105 -> 114 0.31597 106 -> 114 0.38273 107 -> 114 -0.16134 109 -> 114 -0.14869 110 -> 114 0.12266 112 -> 115 -0.19536 113 -> 116 0.18717 113 -> 117 0.12751 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3523 eV 231.65 nm f=0.0066 =0.000 111 -> 115 0.21314 111 -> 116 -0.13675 112 -> 116 0.22247 113 -> 116 0.49442 113 -> 117 -0.21108 113 -> 119 0.21116 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00584 -24.76397 -24.75236 -19.17866 -14.44714 Alpha occ. eigenvalues -- -14.38324 -14.37951 -14.36034 -14.34827 -10.30506 Alpha occ. eigenvalues -- -10.30000 -10.29799 -10.29597 -10.26784 -10.26669 Alpha occ. eigenvalues -- -10.25886 -10.25721 -10.25548 -10.24956 -10.24761 Alpha occ. eigenvalues -- -10.24477 -10.24408 -10.24227 -10.23657 -10.23548 Alpha occ. eigenvalues -- -10.23105 -10.23094 -10.22846 -10.22727 -10.22420 Alpha occ. eigenvalues -- -10.20266 -8.03904 -5.98482 -5.98121 -5.97874 Alpha occ. eigenvalues -- -1.27323 -1.26450 -1.11167 -1.07244 -1.01837 Alpha occ. eigenvalues -- -0.93940 -0.93361 -0.91091 -0.91013 -0.87203 Alpha occ. eigenvalues -- -0.85648 -0.84507 -0.83043 -0.80736 -0.79588 Alpha occ. eigenvalues -- -0.78708 -0.76823 -0.76069 -0.70178 -0.68914 Alpha occ. eigenvalues -- -0.67357 -0.66285 -0.65521 -0.64771 -0.63432 Alpha occ. eigenvalues -- -0.62006 -0.61725 -0.58946 -0.58649 -0.57374 Alpha occ. eigenvalues -- -0.56571 -0.56186 -0.54865 -0.54204 -0.52483 Alpha occ. eigenvalues -- -0.51547 -0.50950 -0.50451 -0.49641 -0.49432 Alpha occ. eigenvalues -- -0.48464 -0.48282 -0.47198 -0.46843 -0.46674 Alpha occ. eigenvalues -- -0.45884 -0.45734 -0.45330 -0.45072 -0.44657 Alpha occ. eigenvalues -- -0.43508 -0.43135 -0.42592 -0.42112 -0.41143 Alpha occ. eigenvalues -- -0.40663 -0.40194 -0.39904 -0.39153 -0.38716 Alpha occ. eigenvalues -- -0.38321 -0.38275 -0.37363 -0.37058 -0.36413 Alpha occ. eigenvalues -- -0.35385 -0.34979 -0.32484 -0.32206 -0.31022 Alpha occ. eigenvalues -- -0.30827 -0.30577 -0.29824 -0.29423 -0.28779 Alpha occ. eigenvalues -- -0.27644 -0.26635 -0.25460 Alpha virt. eigenvalues -- -0.08188 -0.05330 -0.04084 -0.03488 -0.02185 Alpha virt. eigenvalues -- -0.01568 -0.00965 -0.00296 0.00402 0.00816 Alpha virt. eigenvalues -- 0.00917 0.01108 0.01618 0.01974 0.02075 Alpha virt. eigenvalues -- 0.02535 0.02921 0.02993 0.03148 0.03334 Alpha virt. eigenvalues -- 0.03615 0.03961 0.04712 0.04779 0.05088 Alpha virt. eigenvalues -- 0.05503 0.05735 0.05918 0.06163 0.06629 Alpha virt. eigenvalues -- 0.06942 0.07218 0.07688 0.07834 0.08022 Alpha virt. eigenvalues -- 0.08289 0.08616 0.08655 0.08973 0.09240 Alpha virt. eigenvalues -- 0.09378 0.09665 0.10184 0.10352 0.10431 Alpha virt. eigenvalues -- 0.10651 0.10870 0.11018 0.11276 0.11345 Alpha virt. eigenvalues -- 0.11645 0.12010 0.12120 0.12504 0.12638 Alpha virt. eigenvalues -- 0.12750 0.12918 0.13084 0.13116 0.13249 Alpha virt. eigenvalues -- 0.13481 0.13626 0.13744 0.13838 0.14116 Alpha virt. eigenvalues -- 0.14402 0.14584 0.14682 0.14956 0.15306 Alpha virt. eigenvalues -- 0.15333 0.15554 0.15885 0.16028 0.16216 Alpha virt. eigenvalues -- 0.16333 0.16477 0.16849 0.17009 0.17255 Alpha virt. eigenvalues -- 0.17461 0.17666 0.17841 0.18075 0.18361 Alpha virt. eigenvalues -- 0.18633 0.18959 0.19086 0.19247 0.19312 Alpha virt. eigenvalues -- 0.19568 0.19783 0.19973 0.20526 0.20903 Alpha virt. eigenvalues -- 0.20930 0.21104 0.21297 0.21506 0.21621 Alpha virt. eigenvalues -- 0.22150 0.22176 0.22493 0.22739 0.23090 Alpha virt. eigenvalues -- 0.23389 0.23551 0.23683 0.23965 0.24094 Alpha virt. eigenvalues -- 0.24608 0.24851 0.24914 0.25167 0.25353 Alpha virt. eigenvalues -- 0.25461 0.25576 0.25941 0.26104 0.26340 Alpha virt. eigenvalues -- 0.26532 0.26695 0.26807 0.27145 0.27268 Alpha virt. eigenvalues -- 0.27371 0.27651 0.27718 0.28014 0.28204 Alpha virt. eigenvalues -- 0.28310 0.28572 0.28674 0.28852 0.29112 Alpha virt. eigenvalues -- 0.29384 0.29587 0.29891 0.30104 0.30194 Alpha virt. eigenvalues -- 0.30558 0.30766 0.30798 0.31224 0.31446 Alpha virt. eigenvalues -- 0.31537 0.31844 0.31966 0.32366 0.32743 Alpha virt. eigenvalues -- 0.33113 0.33530 0.33800 0.33941 0.34085 Alpha virt. eigenvalues -- 0.34496 0.34717 0.34908 0.35280 0.35449 Alpha virt. eigenvalues -- 0.36085 0.36161 0.36398 0.36801 0.37102 Alpha virt. eigenvalues -- 0.37348 0.37967 0.38211 0.38412 0.38769 Alpha virt. eigenvalues -- 0.38964 0.39095 0.39590 0.39844 0.40330 Alpha virt. eigenvalues -- 0.40574 0.40938 0.41162 0.41420 0.41647 Alpha virt. eigenvalues -- 0.41776 0.41975 0.42451 0.42756 0.43054 Alpha virt. eigenvalues -- 0.43532 0.43693 0.44051 0.44496 0.45020 Alpha virt. eigenvalues -- 0.45297 0.45469 0.45559 0.46138 0.46490 Alpha virt. eigenvalues -- 0.46798 0.47171 0.47246 0.47560 0.47955 Alpha virt. eigenvalues -- 0.48237 0.48349 0.48707 0.49188 0.49466 Alpha virt. eigenvalues -- 0.49688 0.49934 0.50180 0.50863 0.51146 Alpha virt. eigenvalues -- 0.51221 0.51675 0.51914 0.52301 0.52564 Alpha virt. eigenvalues -- 0.53239 0.53665 0.53757 0.54286 0.54847 Alpha virt. eigenvalues -- 0.55143 0.55289 0.55839 0.56112 0.56351 Alpha virt. eigenvalues -- 0.56543 0.56703 0.57696 0.58117 0.58185 Alpha virt. eigenvalues -- 0.58775 0.59318 0.59492 0.59594 0.60120 Alpha virt. eigenvalues -- 0.60144 0.60387 0.60874 0.61235 0.61897 Alpha virt. eigenvalues -- 0.62093 0.62179 0.62361 0.63003 0.63550 Alpha virt. eigenvalues -- 0.63675 0.63756 0.64260 0.64741 0.65007 Alpha virt. eigenvalues -- 0.65384 0.65704 0.65804 0.66145 0.66598 Alpha virt. eigenvalues -- 0.67019 0.67298 0.67597 0.67733 0.68109 Alpha virt. eigenvalues -- 0.68319 0.68784 0.69154 0.69430 0.69522 Alpha virt. eigenvalues -- 0.69957 0.70571 0.70905 0.70973 0.71899 Alpha virt. eigenvalues -- 0.72244 0.72558 0.72813 0.72978 0.73708 Alpha virt. eigenvalues -- 0.73812 0.74047 0.74133 0.74381 0.74622 Alpha virt. eigenvalues -- 0.74904 0.75409 0.75656 0.76295 0.76465 Alpha virt. eigenvalues -- 0.76737 0.76862 0.77269 0.77801 0.78045 Alpha virt. eigenvalues -- 0.78077 0.78474 0.78796 0.79007 0.79493 Alpha virt. eigenvalues -- 0.79838 0.80154 0.80707 0.80969 0.81293 Alpha virt. eigenvalues -- 0.81453 0.81933 0.82119 0.82350 0.82548 Alpha virt. eigenvalues -- 0.83022 0.83505 0.83958 0.84075 0.84307 Alpha virt. eigenvalues -- 0.84894 0.85230 0.85729 0.85897 0.86625 Alpha virt. eigenvalues -- 0.86851 0.87518 0.87823 0.87915 0.88272 Alpha virt. eigenvalues -- 0.88789 0.88866 0.89147 0.89448 0.89757 Alpha virt. eigenvalues -- 0.90199 0.90376 0.90610 0.90885 0.91242 Alpha virt. eigenvalues -- 0.91344 0.91638 0.92297 0.92719 0.92830 Alpha virt. eigenvalues -- 0.93184 0.93478 0.93908 0.94581 0.94787 Alpha virt. eigenvalues -- 0.94939 0.95111 0.95326 0.95891 0.96311 Alpha virt. eigenvalues -- 0.96470 0.96864 0.97575 0.97722 0.97965 Alpha virt. eigenvalues -- 0.98654 0.99146 0.99313 0.99627 0.99886 Alpha virt. eigenvalues -- 1.00126 1.00402 1.00809 1.01380 1.01951 Alpha virt. eigenvalues -- 1.02627 1.02861 1.03035 1.03608 1.04017 Alpha virt. eigenvalues -- 1.04796 1.04865 1.05329 1.05520 1.05998 Alpha virt. eigenvalues -- 1.06178 1.07032 1.07391 1.07812 1.08142 Alpha virt. eigenvalues -- 1.08767 1.09629 1.09779 1.10269 1.10602 Alpha virt. eigenvalues -- 1.10776 1.11514 1.11742 1.12345 1.12373 Alpha virt. eigenvalues -- 1.13395 1.14205 1.15062 1.15489 1.16048 Alpha virt. eigenvalues -- 1.16250 1.16820 1.17149 1.17818 1.18389 Alpha virt. eigenvalues -- 1.18693 1.18825 1.19771 1.20095 1.20708 Alpha virt. eigenvalues -- 1.21000 1.21138 1.22286 1.22850 1.23005 Alpha virt. eigenvalues -- 1.23463 1.24250 1.24539 1.25377 1.25613 Alpha virt. eigenvalues -- 1.26160 1.26736 1.26955 1.27389 1.28063 Alpha virt. eigenvalues -- 1.29244 1.29786 1.29938 1.30757 1.30914 Alpha virt. eigenvalues -- 1.31881 1.32739 1.33562 1.33815 1.34002 Alpha virt. eigenvalues -- 1.34421 1.35103 1.35327 1.36316 1.36790 Alpha virt. eigenvalues -- 1.36963 1.38676 1.38970 1.39177 1.39662 Alpha virt. eigenvalues -- 1.40354 1.41275 1.41470 1.42144 1.42483 Alpha virt. eigenvalues -- 1.43381 1.43646 1.43930 1.44197 1.44641 Alpha virt. eigenvalues -- 1.45567 1.45772 1.45830 1.46623 1.47404 Alpha virt. eigenvalues -- 1.47878 1.48171 1.49342 1.49473 1.50181 Alpha virt. eigenvalues -- 1.50480 1.51648 1.51812 1.52438 1.52591 Alpha virt. eigenvalues -- 1.53158 1.53439 1.54260 1.56260 1.56400 Alpha virt. eigenvalues -- 1.57227 1.57502 1.58041 1.58116 1.59308 Alpha virt. eigenvalues -- 1.60328 1.60638 1.61259 1.62572 1.63740 Alpha virt. eigenvalues -- 1.64472 1.64908 1.66632 1.67162 1.67254 Alpha virt. eigenvalues -- 1.68136 1.68665 1.69248 1.71076 1.71387 Alpha virt. eigenvalues -- 1.71537 1.72569 1.72866 1.73717 1.74118 Alpha virt. eigenvalues -- 1.75872 1.76752 1.77753 1.77825 1.79460 Alpha virt. eigenvalues -- 1.79734 1.79884 1.80488 1.81680 1.82270 Alpha virt. eigenvalues -- 1.83527 1.84297 1.85063 1.86025 1.86581 Alpha virt. eigenvalues -- 1.87344 1.87887 1.88714 1.88968 1.90145 Alpha virt. eigenvalues -- 1.90309 1.90987 1.92778 1.94215 1.95863 Alpha virt. eigenvalues -- 1.96434 1.96713 1.98902 1.99608 1.99816 Alpha virt. eigenvalues -- 2.00203 2.01287 2.01999 2.02536 2.04260 Alpha virt. eigenvalues -- 2.04778 2.05565 2.06184 2.06488 2.07460 Alpha virt. eigenvalues -- 2.08136 2.08612 2.09613 2.10032 2.10801 Alpha virt. eigenvalues -- 2.11636 2.13107 2.14472 2.15500 2.16672 Alpha virt. eigenvalues -- 2.16857 2.17856 2.18671 2.19111 2.20093 Alpha virt. eigenvalues -- 2.21645 2.23485 2.25082 2.25602 2.26980 Alpha virt. eigenvalues -- 2.27609 2.29569 2.30380 2.30928 2.31396 Alpha virt. eigenvalues -- 2.33237 2.34237 2.35630 2.36583 2.37157 Alpha virt. eigenvalues -- 2.37917 2.38875 2.39930 2.41129 2.41642 Alpha virt. eigenvalues -- 2.42723 2.44967 2.45406 2.45951 2.47388 Alpha virt. eigenvalues -- 2.47987 2.49985 2.50215 2.51106 2.52854 Alpha virt. eigenvalues -- 2.53669 2.54084 2.54775 2.55745 2.55971 Alpha virt. eigenvalues -- 2.57643 2.59081 2.60683 2.61386 2.62122 Alpha virt. eigenvalues -- 2.63945 2.65043 2.66697 2.67701 2.68005 Alpha virt. eigenvalues -- 2.69461 2.70282 2.71349 2.74461 2.75455 Alpha virt. eigenvalues -- 2.77142 2.79225 2.79975 2.82849 2.83883 Alpha virt. eigenvalues -- 2.84597 2.85673 2.88961 2.89362 2.89789 Alpha virt. eigenvalues -- 2.90066 2.90554 2.91338 2.91762 2.92745 Alpha virt. eigenvalues -- 2.93260 2.94314 2.94959 2.95851 2.96591 Alpha virt. eigenvalues -- 2.96833 2.97224 2.98188 2.98671 2.99389 Alpha virt. eigenvalues -- 3.02288 3.02655 3.04244 3.04498 3.05168 Alpha virt. eigenvalues -- 3.07604 3.08066 3.09326 3.10356 3.11128 Alpha virt. eigenvalues -- 3.11912 3.13559 3.14073 3.14308 3.15526 Alpha virt. eigenvalues -- 3.15819 3.16518 3.17685 3.18867 3.19229 Alpha virt. eigenvalues -- 3.19552 3.20436 3.22120 3.23282 3.24018 Alpha virt. eigenvalues -- 3.24858 3.26175 3.27368 3.27846 3.28751 Alpha virt. eigenvalues -- 3.29810 3.30250 3.30430 3.31761 3.32117 Alpha virt. eigenvalues -- 3.33723 3.33957 3.34306 3.35475 3.36355 Alpha virt. eigenvalues -- 3.36530 3.37129 3.37597 3.38914 3.40168 Alpha virt. eigenvalues -- 3.40563 3.40910 3.41309 3.41743 3.42041 Alpha virt. eigenvalues -- 3.42891 3.42983 3.44431 3.44883 3.45129 Alpha virt. eigenvalues -- 3.45773 3.46415 3.46697 3.47596 3.48132 Alpha virt. eigenvalues -- 3.48611 3.48891 3.49631 3.50162 3.50362 Alpha virt. eigenvalues -- 3.51270 3.52502 3.53253 3.53568 3.54592 Alpha virt. eigenvalues -- 3.55006 3.55649 3.56200 3.56996 3.58061 Alpha virt. eigenvalues -- 3.58726 3.58929 3.59374 3.59984 3.60557 Alpha virt. eigenvalues -- 3.60769 3.60985 3.61898 3.62335 3.62616 Alpha virt. eigenvalues -- 3.63973 3.64237 3.64745 3.65119 3.66141 Alpha virt. eigenvalues -- 3.66255 3.66527 3.67129 3.68045 3.68305 Alpha virt. eigenvalues -- 3.69318 3.69948 3.69984 3.70425 3.71337 Alpha virt. eigenvalues -- 3.72442 3.72598 3.72616 3.73125 3.74581 Alpha virt. eigenvalues -- 3.74713 3.76250 3.77396 3.77902 3.78325 Alpha virt. eigenvalues -- 3.78775 3.79219 3.80002 3.80773 3.81635 Alpha virt. eigenvalues -- 3.82430 3.83612 3.84711 3.84862 3.85881 Alpha virt. eigenvalues -- 3.86543 3.88062 3.88477 3.88871 3.89295 Alpha virt. eigenvalues -- 3.90505 3.90626 3.92261 3.92890 3.93840 Alpha virt. eigenvalues -- 3.94130 3.95766 3.97847 3.99160 3.99419 Alpha virt. eigenvalues -- 4.01900 4.02381 4.02897 4.03305 4.04790 Alpha virt. eigenvalues -- 4.05852 4.06785 4.07808 4.07974 4.08903 Alpha virt. eigenvalues -- 4.09281 4.09436 4.10472 4.11815 4.12983 Alpha virt. eigenvalues -- 4.13964 4.14283 4.16751 4.17264 4.18045 Alpha virt. eigenvalues -- 4.19427 4.20937 4.21067 4.22670 4.24311 Alpha virt. eigenvalues -- 4.26338 4.26597 4.31207 4.33357 4.34248 Alpha virt. eigenvalues -- 4.37642 4.40789 4.43305 4.44900 4.52030 Alpha virt. eigenvalues -- 4.52325 4.53427 4.55535 4.58163 4.60337 Alpha virt. eigenvalues -- 4.66860 4.69241 4.70374 4.77847 4.81332 Alpha virt. eigenvalues -- 4.82855 4.82903 4.83183 4.85641 4.88214 Alpha virt. eigenvalues -- 4.90797 4.97765 5.00710 5.03467 5.04319 Alpha virt. eigenvalues -- 5.07111 5.08413 5.09196 5.11688 5.12955 Alpha virt. eigenvalues -- 5.13312 5.14639 5.16649 5.18462 5.20253 Alpha virt. eigenvalues -- 5.22874 5.23680 5.28158 5.29708 5.30613 Alpha virt. eigenvalues -- 5.34252 5.36718 5.38723 5.43234 5.49050 Alpha virt. eigenvalues -- 5.53972 5.56519 5.62852 5.64536 5.71838 Alpha virt. eigenvalues -- 5.76790 5.82058 5.97413 5.99343 6.39428 Alpha virt. eigenvalues -- 6.46256 6.54197 6.65392 6.81414 6.87155 Alpha virt. eigenvalues -- 7.02096 7.14904 7.18848 7.30148 7.53726 Alpha virt. eigenvalues -- 8.19424 8.27281 8.27984 8.28817 8.31266 Alpha virt. eigenvalues -- 8.31830 8.36631 8.37162 8.38305 8.39029 Alpha virt. eigenvalues -- 8.41478 8.42850 8.43765 8.44832 8.45174 Alpha virt. eigenvalues -- 8.48152 8.50639 8.51534 8.51917 8.52747 Alpha virt. eigenvalues -- 8.53549 8.54316 8.55304 8.56721 8.57190 Alpha virt. eigenvalues -- 8.58276 8.59584 8.60339 8.61611 8.63884 Alpha virt. eigenvalues -- 8.67752 8.68443 8.69014 8.70735 8.71385 Alpha virt. eigenvalues -- 8.72773 8.72944 8.76088 8.77204 8.78061 Alpha virt. eigenvalues -- 8.79196 8.80447 8.81072 8.83342 8.86021 Alpha virt. eigenvalues -- 8.86329 8.88342 8.89817 8.92244 8.92865 Alpha virt. eigenvalues -- 8.97093 8.99658 9.10139 9.16997 9.20987 Alpha virt. eigenvalues -- 9.23302 9.27225 9.30277 9.52770 9.60519 Alpha virt. eigenvalues -- 9.77970 9.82492 17.40293 17.79462 17.90960 Alpha virt. eigenvalues -- 23.77860 23.80674 23.93556 23.98711 24.05608 Alpha virt. eigenvalues -- 24.07621 24.09612 24.10712 24.11268 24.13245 Alpha virt. eigenvalues -- 24.14036 24.14961 24.16241 24.18148 24.21490 Alpha virt. eigenvalues -- 24.23760 24.25523 24.26489 24.27766 24.32347 Alpha virt. eigenvalues -- 24.32864 24.36137 35.70052 35.71598 35.81811 Alpha virt. eigenvalues -- 35.82834 35.95692 50.27184 66.97338 67.00950 Alpha virt. eigenvalues -- 189.54293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.351366 -0.006914 0.000012 0.017669 -0.015940 -0.005288 2 F -0.006914 9.247852 0.000175 -0.004342 -0.001037 -0.001499 3 F 0.000012 0.000175 9.328847 0.002984 0.000646 0.000104 4 O 0.017669 -0.004342 0.002984 8.432141 0.048587 -0.020960 5 N -0.015940 -0.001037 0.000646 0.048587 6.873448 -0.319924 6 N -0.005288 -0.001499 0.000104 -0.020960 -0.319924 7.506796 7 N 0.000132 -0.000203 0.000886 -0.004958 0.092705 -0.040232 8 N -0.220917 0.000099 -0.000028 0.024693 -0.014395 0.012238 9 N 0.000064 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.007092 -0.002503 0.001012 0.016497 0.025635 0.220974 11 C -0.011261 -0.007626 -0.011320 -0.029923 0.219979 -0.115156 12 C 0.227683 -0.085391 -0.001481 -0.039428 -0.580949 -0.082290 13 C 0.163241 -0.118213 -0.035777 0.146174 -0.066387 -0.013340 14 C 0.238869 -0.030001 0.003870 -0.096774 -0.004275 -0.004307 15 C -0.164122 -0.028265 -0.004134 0.119931 -0.002207 0.002567 16 C -1.868114 0.028614 0.000208 0.001082 0.015040 0.004419 17 C -3.702302 -0.001956 -0.000003 -0.065326 0.001819 0.019981 18 C 3.116786 0.004789 0.000011 -0.026406 0.006433 -0.009613 19 C -0.018417 -0.000000 -0.000000 -0.000272 -0.000236 0.000210 20 C 0.312654 -0.000034 -0.000002 0.013712 -0.000030 -0.000552 21 C -0.246641 -0.000021 -0.000000 0.000857 -0.000259 0.001450 22 C -0.036004 -0.000002 -0.000000 0.003042 -0.000331 0.000066 23 C -0.041840 -0.000001 0.000000 0.001045 -0.000927 0.000650 24 C -0.063912 -0.000002 0.000002 -0.008608 0.001978 -0.001368 25 C 0.357800 0.000070 -0.000002 0.024264 -0.000993 -0.005862 26 C -0.028278 0.034623 -0.063769 -0.056779 0.090319 0.064444 27 C 0.055516 0.021440 -0.026508 -0.041999 0.182975 0.049287 28 C 0.022792 -0.001268 0.276915 0.077244 0.058085 -0.003364 29 C -0.006391 0.086021 -0.180980 0.029171 0.032177 0.011635 30 C -0.029936 0.021632 0.029683 -0.014042 0.033755 -0.015871 31 C -0.115372 0.149274 0.021914 -0.058057 0.098853 -0.012236 32 H 0.000534 -0.000058 -0.000017 0.001630 0.021272 -0.051035 33 H -0.000466 0.003072 -0.001149 -0.001290 -0.080152 0.009180 34 H 0.003909 -0.001914 0.000598 0.035414 -0.092049 0.117689 35 H -0.172532 0.021226 0.000178 -0.013883 -0.001436 -0.006709 36 H -0.208547 -0.000036 -0.000000 -0.000197 -0.000897 0.000657 37 H 0.016321 0.000003 0.000000 -0.000282 0.000257 -0.000195 38 H 0.000458 -0.000000 -0.000000 0.000034 0.000007 0.000009 39 H 0.000181 0.000000 -0.000000 -0.000289 -0.000092 0.000410 40 H 0.001317 0.000045 -0.000009 0.001459 0.004415 -0.009193 41 H -0.000064 -0.001507 -0.026895 -0.001943 0.016976 -0.017432 42 H 0.000025 -0.001578 -0.014581 -0.000540 0.000091 -0.000187 43 H 0.001102 -0.025286 -0.001527 0.000139 -0.001589 0.000296 44 H -0.000947 0.004840 -0.000169 0.004799 0.025109 -0.019566 45 H -0.109405 -0.004581 0.000046 0.005613 -0.109813 0.056093 46 H -0.006610 -0.001473 0.000887 -0.014739 -0.002548 0.002028 47 H -0.006797 0.000517 -0.000237 -0.000929 -0.000234 0.000590 48 H 0.002095 0.003006 -0.001593 0.006229 0.001449 -0.002195 7 8 9 10 11 12 1 S 0.000132 -0.220917 0.000064 0.007092 -0.011261 0.227683 2 F -0.000203 0.000099 0.000000 -0.002503 -0.007626 -0.085391 3 F 0.000886 -0.000028 0.000000 0.001012 -0.011320 -0.001481 4 O -0.004958 0.024693 0.000000 0.016497 -0.029923 -0.039428 5 N 0.092705 -0.014395 0.000000 0.025635 0.219979 -0.580949 6 N -0.040232 0.012238 0.000000 0.220974 -0.115156 -0.082290 7 N 6.980751 -0.000394 0.000000 0.284667 0.063369 0.070981 8 N -0.000394 7.110642 0.000040 0.002153 0.001216 0.194263 9 N 0.000000 0.000040 7.025076 0.000000 -0.000000 -0.000003 10 C 0.284667 0.002153 0.000000 5.094085 -0.291526 -0.094790 11 C 0.063369 0.001216 -0.000000 -0.291526 6.496899 -1.283922 12 C 0.070981 0.194263 -0.000003 -0.094790 -1.283922 14.609237 13 C 0.008475 0.015045 -0.000006 -0.008861 0.312072 -2.723916 14 C 0.011897 -0.325384 0.000027 -0.032634 -0.060679 0.667622 15 C 0.001445 0.133760 -0.000000 0.002688 -0.023452 -0.227994 16 C 0.004514 0.385348 -0.000193 -0.019739 0.017862 0.076734 17 C -0.000633 0.133747 -0.000224 -0.006471 0.009982 -0.066468 18 C 0.001177 -0.296207 -0.004867 0.003738 -0.016859 -0.188672 19 C -0.000004 -0.002396 -0.468948 -0.000221 0.000083 0.001400 20 C 0.000151 -0.222685 0.034452 -0.000667 -0.000680 0.007842 21 C -0.000083 -0.099309 0.003650 -0.000856 0.000526 -0.001362 22 C -0.000014 -0.029936 -0.056335 -0.000153 0.000250 0.005509 23 C 0.000001 0.019572 0.782903 -0.000155 -0.000130 0.007288 24 C -0.000027 0.044608 -0.029601 -0.000850 0.001508 -0.004329 25 C -0.000041 0.116707 0.006176 0.003559 -0.000717 0.030007 26 C -0.017075 0.034621 -0.000003 0.052338 0.251417 -2.044033 27 C -0.006380 -0.021936 0.000000 0.039885 0.009177 -1.518881 28 C 0.017880 -0.003712 0.000000 0.020144 -0.169084 0.279177 29 C -0.008798 0.000833 -0.000000 -0.000826 0.072043 -0.291247 30 C 0.004414 -0.005408 0.000000 -0.001174 -0.013683 -0.531526 31 C -0.003928 0.008474 -0.000000 -0.001696 0.012499 -0.798918 32 H -0.025508 0.000281 0.000000 0.416054 -0.037454 0.060747 33 H -0.017641 0.000073 0.000000 -0.030377 0.384182 0.138042 34 H -0.000240 0.005003 -0.000024 -0.003900 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-0.001473 0.000517 0.003006 3 F -0.001527 -0.000169 0.000046 0.000887 -0.000237 -0.001593 4 O 0.000139 0.004799 0.005613 -0.014739 -0.000929 0.006229 5 N -0.001589 0.025109 -0.109813 -0.002548 -0.000234 0.001449 6 N 0.000296 -0.019566 0.056093 0.002028 0.000590 -0.002195 7 N 0.000236 -0.005908 0.006023 -0.000071 0.000069 0.000250 8 N -0.000178 0.017689 -0.044810 -0.016143 0.012297 0.009864 9 N -0.000000 -0.000000 -0.000007 0.000001 0.000000 -0.000000 10 C -0.000163 0.002339 -0.036471 -0.001542 0.000287 0.001164 11 C 0.000762 0.039920 0.015972 0.005701 -0.001029 -0.009457 12 C 0.003687 0.468828 0.176786 -0.020358 -0.034597 0.022637 13 C 0.009173 -0.178142 -0.088352 -0.019902 -0.013346 0.010505 14 C -0.001936 0.023345 0.111771 0.012318 -0.099882 -0.162451 15 C 0.003726 0.005895 -0.085307 0.302176 0.549633 0.521020 16 C -0.003121 -0.009173 0.279149 0.051399 0.001412 -0.102491 17 C -0.000065 -0.007835 0.083658 -0.003856 0.016243 -0.011201 18 C -0.000552 0.003716 -0.122314 -0.020970 -0.042125 0.006596 19 C 0.000000 0.000073 0.001886 0.000104 -0.000020 -0.000013 20 C -0.000021 -0.001181 0.006578 -0.001873 -0.004266 0.002995 21 C -0.000015 -0.000597 -0.000117 0.002567 -0.002544 0.000244 22 C -0.000001 -0.000096 -0.001318 0.000744 -0.000308 0.000088 23 C 0.000000 0.000003 0.005075 0.001173 -0.000257 -0.000149 24 C 0.000006 0.000477 0.005948 -0.000255 0.002000 -0.001698 25 C 0.000026 0.000631 -0.016048 0.006120 0.001931 -0.002486 26 C 0.000203 -0.012751 -0.086340 0.043347 0.022576 0.007622 27 C 0.009946 -0.020292 0.013467 0.013285 -0.002166 0.030009 28 C -0.009135 -0.002648 0.006442 -0.009679 -0.009712 -0.003227 29 C -0.106664 0.007865 -0.000999 -0.001282 0.002809 0.011247 30 C 0.379294 0.042104 -0.018064 0.002479 0.004818 0.016086 31 C -0.013142 0.020022 -0.039629 -0.002637 0.016411 0.053934 32 H -0.000039 0.002251 -0.005938 -0.000137 0.000014 0.000045 33 H -0.000155 -0.022043 0.019790 0.000274 -0.000295 -0.000512 34 H 0.000080 -0.007558 0.033739 0.014302 0.000065 -0.006984 35 H -0.006573 -0.024417 0.027339 0.007836 -0.033449 -0.016579 36 H -0.000003 -0.000907 -0.000800 -0.000650 0.001357 -0.000459 37 H -0.000000 0.000226 0.000302 0.000400 -0.000403 0.000015 38 H 0.000000 -0.000008 -0.000149 -0.000044 0.000033 0.000000 39 H -0.000000 -0.000002 -0.000006 0.000304 -0.000049 -0.000025 40 H 0.000005 0.000897 -0.005185 -0.008455 0.002307 0.001230 41 H 0.001303 0.001227 -0.007885 -0.003373 -0.000082 0.000452 42 H 0.000863 -0.000076 -0.000269 -0.000143 0.000080 -0.000659 43 H 0.694645 -0.003235 0.000833 0.000348 0.000228 -0.001945 44 H -0.003235 0.765287 -0.128057 -0.003975 0.001642 0.003970 45 H 0.000833 -0.128057 0.906891 0.010729 -0.005354 -0.008394 46 H 0.000348 -0.003975 0.010729 0.680442 -0.028888 -0.051875 47 H 0.000228 0.001642 -0.005354 -0.028888 0.623476 -0.006213 48 H -0.001945 0.003970 -0.008394 -0.051875 -0.006213 0.649029 Mulliken charges: 1 1 S -0.810600 2 F -0.301585 3 F -0.298795 4 O -0.512448 5 N 0.444689 6 N -0.323398 7 N -0.418875 8 N -0.015940 9 N -0.281852 10 C 0.343831 11 C 0.198607 12 C -0.523919 13 C 0.026337 14 C -0.059563 15 C -0.457879 16 C 1.207898 17 C 0.689927 18 C -0.331959 19 C -0.825598 20 C 0.836613 21 C -0.211850 22 C -0.345483 23 C 1.191354 24 C -0.525584 25 C 0.032074 26 C 0.550940 27 C -0.309734 28 C -0.074696 29 C 0.163331 30 C -0.367177 31 C 0.195943 32 H -0.013562 33 H 0.009244 34 H 0.531896 35 H 0.080572 36 H 0.007472 37 H 0.003801 38 H 0.046214 39 H 0.062113 40 H -0.041935 41 H 0.011568 42 H 0.067931 43 H 0.068443 44 H 0.006428 45 H 0.151480 46 H 0.062514 47 H 0.032385 48 H 0.028827 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.810600 2 F -0.301585 3 F -0.298795 4 O 0.019447 5 N 0.444689 6 N -0.323398 7 N -0.418875 8 N -0.015940 9 N -0.281852 10 C 0.330269 11 C 0.207851 12 C -0.366011 13 C 0.026337 14 C 0.021009 15 C -0.334153 16 C 1.207898 17 C 0.697399 18 C -0.331959 19 C -0.825598 20 C 0.836613 21 C -0.208049 22 C -0.299269 23 C 1.191354 24 C -0.463471 25 C -0.009862 26 C 0.550940 27 C -0.298165 28 C -0.074696 29 C 0.231262 30 C -0.298735 31 C 0.195943 Electronic spatial extent (au): = 99952.8915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2037 Y= 0.5971 Z= -2.9761 Tot= 10.6456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.7004 YY= -198.2876 ZZ= -231.9460 XY= -83.1098 XZ= -77.8151 YZ= -6.5030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9443 YY= 12.3571 ZZ= -21.3013 XY= -83.1098 XZ= -77.8151 YZ= -6.5030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.3788 YYY= -5150.3311 ZZZ= -3887.4307 XYY= -875.6696 XXY= -1685.0814 XXZ= -1205.8033 XZZ= -894.2227 YZZ= -1567.7019 YYZ= -1212.2319 XYZ= -477.7759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4129.2457 YYYY= -94459.2080 ZZZZ= -58707.4103 XXXY= -2149.5801 XXXZ= -2752.2714 YYYX= -10444.8448 YYYZ= -27362.1048 ZZZX= -11378.1640 ZZZY= -24024.8329 XXYY= -16210.5122 XXZZ= -10793.7811 YYZZ= -21898.9979 XXYZ= -8421.2620 YYXZ= -4314.2817 ZZXY= -4772.2258 N-N= 3.119273354897D+03 E-N=-1.044543481286D+04 KE= 1.788413667121D+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=carbontetrachloride)\\gaussian input\\0,1\S,0 ,-2.962256,7.976451,6.689523\F,0,-2.018756,10.80392,2.789791\F,0,2.369 893,9.382484,-0.061242\O,0,1.086275,8.435722,4.455817\N,0,1.114158,11. 200275,5.100157\N,0,2.096289,10.928753,5.985915\N,0,2.72369,12.599129, 4.59285\N,0,-0.483929,7.381202,6.490538\N,0,3.759253,4.203553,11.98444 7\C,0,3.034992,11.792264,5.640011\C,0,1.507089,12.193454,4.279036\C,0, -0.113061,10.439066,5.103833\C,0,-0.055379,9.197373,4.170505\C,0,-1.34 8504,8.336358,4.371879\C,0,-1.354757,7.108754,3.451423\C,0,-1.468041,7 .891198,5.803584\C,0,-2.180926,7.281029,8.049384\C,0,-0.860357,7.03550 9,7.770728\C,0,2.978637,4.687956,11.271729\C,0,0.126796,6.44231,8.6837 41\C,0,-0.106247,6.378174,10.065409\C,0,0.822679,5.802342,10.916473\C, 0,2.016653,5.281952,10.396582\C,0,2.264932,5.349423,9.019032\C,0,1.326 726,5.924625,8.176036\C,0,0.058434,9.651184,2.71912\C,0,1.176151,9.303 336,1.958986\C,0,1.283456,9.733285,0.644815\C,0,0.309813,10.510779,0.0 36319\C,0,-0.809802,10.865622,0.782224\C,0,-0.914503,10.434891,2.09489 7\H,0,3.977121,11.845141,6.168739\H,0,0.882178,12.584833,3.488352\H,0, 0.932557,8.015379,5.323115\H,0,-2.212063,8.964412,4.134917\H,0,-2.7310 05,7.073111,8.95579\H,0,-1.014161,6.798687,10.485696\H,0,0.635773,5.75 9865,11.98413\H,0,3.189465,4.948615,8.617318\H,0,1.514703,5.971217,7.1 09271\H,0,1.956932,8.699798,2.404499\H,0,0.428937,10.82849,-0.993375\H ,0,-1.603649,11.471436,0.359214\H,0,-0.937716,11.093537,4.815577\H,0,- 0.268807,10.114819,6.134378\H,0,-0.466708,6.498855,3.631502\H,0,-2.242 594,6.4979,3.634927\H,0,-1.359719,7.414544,2.402364\\Version=ES64L-G16 RevA.03\HF=-1794.5964018\RMSD=2.485e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 1 days 4 hours 21 minutes 14.0 seconds. Elapsed time: 0 days 7 hours 5 minutes 56.3 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 22 05:36:57 2024.