Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_acetone_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-117229.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= 117231. 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=aceto ne) ---------------------------------------------------------------------- 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=19,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=19/2; 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 -2.96543 7.97901 6.69854 F -1.99485 10.81655 2.79016 F 2.38986 9.34752 -0.04276 O 1.08386 8.4286 4.479 N 1.11121 11.21344 5.09137 N 2.12375 10.94027 5.94223 N 2.68419 12.64753 4.5672 N -0.48908 7.38016 6.49215 N 3.76601 4.20057 11.97316 C 3.0396 11.82503 5.58792 C 1.46295 12.22893 4.28133 C -0.10988 10.43892 5.1136 C -0.05338 9.19632 4.18182 C -1.35237 8.34399 4.37915 C -1.36897 7.11875 3.45554 C -1.47497 7.89532 5.80977 C -2.18359 7.27763 8.0539 C -0.86388 7.03063 7.77201 C 2.98115 4.68266 11.26283 C 0.12382 6.43424 8.682 C -0.11042 6.36372 10.06371 C 0.82014 5.788 10.91305 C 2.01645 5.27452 10.39034 C 2.26606 5.34639 9.01274 C 1.32571 5.92151 8.1722 C 0.07095 9.6463 2.73004 C 1.1875 9.2859 1.97363 C 1.30172 9.71097 0.65869 C 0.33733 10.49444 0.04375 C -0.78122 10.86113 0.7856 C -0.89329 10.43621 2.09975 H 3.99617 11.88175 6.09023 H 0.80711 12.6288 3.52063 H 0.90037 7.98236 5.32952 H -2.21101 8.97854 4.14342 H -2.73378 7.06991 8.96045 H -1.0205 6.7773 10.48558 H 0.63102 5.74089 11.98004 H 3.19111 4.94938 8.6085 H 1.51428 5.97036 7.10566 H 1.96059 8.67359 2.42056 H 0.46022 10.80778 -0.98685 H -1.56815 11.47215 0.35736 H -0.94139 11.08817 4.83504 H -0.25276 10.11497 6.14586 H -0.4888 6.49708 3.63519 H -2.26393 6.5182 3.63724 H -1.37086 7.42665 2.40712 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698543 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389863 9.347523 -0.042762 4 8 0 1.083864 8.428603 4.478996 5 7 0 1.111214 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942226 7 7 0 2.684193 12.647526 4.567204 8 7 0 -0.489079 7.380157 6.492149 9 7 0 3.766013 4.200572 11.973165 10 6 0 3.039600 11.825028 5.587915 11 6 0 1.462949 12.228925 4.281332 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196316 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368970 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682661 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110421 6.363715 10.063711 22 6 0 0.820140 5.787997 10.913047 23 6 0 2.016446 5.274521 10.390344 24 6 0 2.266060 5.346391 9.012741 25 6 0 1.325710 5.921511 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973628 28 6 0 1.301720 9.710974 0.658691 29 6 0 0.337334 10.494438 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881753 6.090233 33 1 0 0.807113 12.628796 3.520631 34 1 0 0.900371 7.982356 5.329518 35 1 0 -2.211012 8.978543 4.143415 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020505 6.777298 10.485578 38 1 0 0.631020 5.740890 11.980038 39 1 0 3.191112 4.949384 8.608501 40 1 0 1.514283 5.970363 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357356 44 1 0 -0.941391 11.088175 4.835035 45 1 0 -0.252757 10.114972 6.145856 46 1 0 -0.488796 6.497077 3.635188 47 1 0 -2.263929 6.518195 3.637239 48 1 0 -1.370859 7.426650 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926369 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795450 0.000000 5 N 5.446420 3.885966 5.610340 2.851499 0.000000 6 N 5.936393 5.187839 6.199012 3.087212 1.350480 7 N 7.632550 5.329521 5.677009 4.513108 2.192175 8 N 2.556075 5.270758 7.407017 2.761553 4.383736 9 N 9.349359 12.699856 13.144101 9.012921 10.177784 10 C 7.217040 5.847234 6.185848 4.073120 2.083092 11 C 6.596603 4.021786 5.278204 3.824294 1.345772 12 C 4.088682 3.015638 5.833344 2.422625 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439747 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059023 16 C 1.737351 4.233431 7.162258 2.933083 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926457 18 C 2.543279 6.358551 8.776419 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978234 9.177941 20 C 3.982949 7.642462 9.473312 4.750201 6.058735 21 C 4.699425 8.734036 10.830297 6.072818 7.052399 22 C 6.073969 9.959510 11.626006 6.959839 7.963165 23 C 6.764814 10.225821 11.206181 6.764760 8.010571 24 C 6.297194 9.316574 9.900834 5.608249 7.150735 25 C 4.981851 7.997123 8.964132 4.470324 6.127153 26 C 5.267682 2.375001 3.626988 2.359587 3.018936 27 C 6.424917 3.624495 2.348469 2.650014 3.666270 28 C 7.595264 4.078339 1.344689 4.035674 4.684267 29 C 7.843589 3.617407 2.352822 4.949384 5.156973 30 C 6.931103 2.343744 3.610120 4.799674 4.716472 31 C 5.610744 1.354533 4.068748 3.687878 3.684011 32 H 8.004074 6.922241 6.827603 4.796023 3.125272 33 H 6.778766 3.415964 5.096040 4.317022 2.136107 34 H 4.101052 4.781561 5.739657 0.977852 3.246698 35 H 2.845502 2.292664 6.231234 3.357269 4.114676 36 H 2.448744 7.256434 10.606464 6.041846 6.850007 37 H 4.423626 8.745535 11.361453 6.575272 7.302123 38 H 6.770362 10.821802 12.674741 7.980883 8.810962 39 H 7.122468 9.755561 9.738069 5.796402 7.478938 40 H 4.926277 7.377201 7.954354 3.623196 5.631129 41 H 6.561191 4.513804 2.589674 2.250740 3.782263 42 H 8.877061 4.504802 2.597535 5.993737 6.126431 43 H 7.373266 2.555469 4.509984 5.769250 5.445807 44 H 4.151659 2.316261 6.157924 3.361807 2.072338 45 H 3.496621 3.845491 6.772844 2.721914 2.044254 46 H 4.208797 4.651898 5.471658 2.629841 5.188887 47 H 3.463765 4.389286 6.573073 3.945368 5.962498 48 H 4.611299 3.468074 4.882079 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450134 6.443620 0.000000 9 N 9.191997 11.285815 7.632634 0.000000 10 C 1.321785 1.358186 5.746833 9.971531 0.000000 11 C 2.203600 1.322266 5.675269 11.354420 2.087132 12 C 2.434561 3.603242 3.376420 10.049536 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295786 14 C 4.611647 5.903359 2.477700 10.051605 5.733076 15 C 5.743406 6.944876 3.172306 10.365023 6.792022 16 C 4.715937 6.436311 1.304995 8.894183 5.989423 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249697 7.376254 1.378657 6.862565 6.556956 19 C 8.258431 10.409548 6.486787 1.163180 9.122582 20 C 5.640070 7.879846 2.462896 5.393198 6.865546 21 C 6.551566 8.803848 3.732639 4.832385 7.731838 22 C 7.276976 9.528775 4.877845 3.510262 8.350376 23 C 7.204026 9.418920 5.089920 2.592233 8.186532 24 C 6.382774 8.558283 4.252103 3.510964 7.368890 25 C 5.549561 7.751180 2.871184 4.833633 6.668395 26 C 4.025731 4.383102 4.427475 11.346582 4.661246 27 C 4.400371 4.501915 5.182645 11.510868 4.789625 28 C 5.486588 5.080457 6.532144 12.823985 5.637970 29 C 6.179165 5.532196 7.208577 13.916881 6.309556 30 C 5.919112 5.431469 6.690827 13.791370 6.212086 31 C 4.911338 4.876131 5.366192 12.572853 5.437257 32 H 2.101011 2.151116 6.367365 9.677934 1.081925 33 H 3.232455 2.149208 6.169136 12.297779 3.147015 34 H 3.259037 5.052421 1.909169 8.164058 4.405587 35 H 5.086673 6.132215 3.322114 10.948005 6.144753 36 H 6.905433 8.931120 3.350740 7.717312 8.204702 37 H 6.918000 9.122035 4.073491 5.635884 8.121030 38 H 8.106601 10.337662 5.835987 3.492965 9.147526 39 H 6.643720 8.709216 4.891974 3.494595 7.511416 40 H 5.140526 7.238573 2.525346 5.647573 6.237566 41 H 4.191254 4.574261 4.924601 10.701388 4.596518 42 H 7.127201 6.259254 8.281617 14.917958 7.135513 43 H 6.715932 6.098091 7.452816 14.705648 6.979583 44 H 3.262334 3.955777 4.086565 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224325 3.751694 46 H 5.647104 6.983161 2.990327 9.638423 6.682049 47 H 6.642246 7.932052 3.470386 10.546053 7.752099 48 H 6.087265 6.954636 4.179375 11.327148 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392033 1.554173 0.000000 14 C 4.798785 2.543996 1.566132 0.000000 15 C 5.900474 3.918924 2.564085 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504327 2.481264 17 C 7.214213 4.789510 4.817899 3.915590 4.672663 18 C 6.679914 4.387722 4.270429 3.670836 4.346815 19 C 10.391939 8.972295 8.928729 8.920189 9.263470 20 C 7.398481 5.368944 5.283188 4.933638 5.478398 21 C 8.385230 6.411778 6.528668 6.146391 6.769189 22 C 9.267060 7.491970 7.595332 7.344703 7.885270 23 C 9.273086 7.683509 7.629575 7.543538 7.934337 24 C 8.390500 6.839755 6.598448 6.599149 6.872929 25 C 7.412233 5.641185 5.343164 5.237151 5.562516 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750033 3.587763 2.534548 3.622800 3.664445 28 C 4.414703 4.729557 3.809676 4.770186 4.655598 29 C 4.715143 5.089838 4.354473 5.125941 5.093828 30 C 4.373478 4.400057 3.851707 4.424454 4.634588 31 C 3.677636 3.114003 2.564723 3.127910 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642807 33 H 1.081057 2.859019 3.599937 4.874424 5.924541 34 H 4.410049 2.664944 1.923682 2.471602 3.067167 35 H 4.907341 2.736548 2.168930 1.093389 2.154307 36 H 8.131554 5.747465 5.877196 4.951753 5.671780 37 H 8.624410 6.564668 6.820873 6.312930 7.046944 38 H 10.102315 8.352748 8.556901 8.275471 8.863717 39 H 8.643070 7.296978 6.939645 7.074882 7.214810 40 H 6.866516 5.155016 4.627436 4.613634 4.791167 41 H 4.043581 3.828276 2.726057 3.862698 3.817681 42 H 5.547871 6.138121 5.438361 6.176546 6.057203 43 H 5.015758 5.080938 4.701112 5.099686 5.347010 44 H 2.718225 1.091119 2.189606 2.811992 4.223999 45 H 3.299832 1.091289 2.177409 2.732541 4.178645 46 H 6.089408 4.226981 2.788240 2.170327 1.092454 47 H 6.849592 4.710797 3.515027 2.171380 1.092992 48 H 5.882601 4.241326 2.831436 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597304 2.535736 1.469460 4.230018 0.000000 21 C 4.722692 3.028627 2.502869 3.717750 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161829 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291532 6.763580 27 C 4.872210 7.236515 6.551005 10.521233 7.366522 28 C 6.127007 8.529814 7.904012 11.855473 8.746309 29 C 6.579275 8.992525 8.553769 12.908694 9.547261 30 C 5.875334 8.224129 7.968028 12.731898 9.097776 31 C 4.534172 6.862466 6.616147 11.492464 7.770219 32 H 6.775225 7.952568 7.069782 8.922609 7.168522 33 H 5.731830 7.624294 7.225367 11.305273 8.091919 34 H 2.424965 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940667 37 H 4.829048 2.741556 2.729862 4.583110 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187385 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035141 2.687721 4.592601 2.152537 41 H 4.888304 7.131444 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925764 10.617329 43 H 6.521596 8.786901 8.671806 13.628010 9.876386 44 H 3.380704 5.140471 5.009543 9.886027 6.131308 45 H 2.556097 3.926739 3.539918 8.133365 4.485714 46 H 2.767021 4.796523 4.187921 8.574007 5.084246 47 H 2.690502 4.482201 4.395349 9.435557 5.581937 48 H 3.436352 5.706919 5.403329 10.241736 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385196 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401878 0.000000 25 C 2.415742 2.790276 2.411608 1.386190 0.000000 26 C 8.036856 9.077966 9.032040 7.923392 6.713099 27 C 8.699036 9.606431 9.360526 8.138314 7.054119 28 C 10.082296 10.989699 10.719049 9.474687 8.415076 29 C 10.847258 11.854339 11.709782 10.519753 9.378719 30 C 10.332472 11.439674 11.458105 10.362627 9.132407 31 C 8.979018 10.110189 10.190366 9.147524 7.885505 32 H 7.943635 8.395269 8.128085 7.365139 6.854957 33 H 9.105219 10.071967 10.136114 9.237165 8.178860 34 H 5.104340 5.999787 5.847218 4.730703 3.536787 35 H 6.804389 8.074366 8.403291 7.546326 6.171304 36 H 2.932222 4.252800 5.275670 5.288826 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147081 1.084645 2.159637 3.410841 3.874895 39 H 3.875318 3.411116 2.158823 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142774 1.084191 41 H 8.248780 9.041549 8.664540 7.390563 6.407685 42 H 11.924354 12.920345 12.746738 11.536015 10.416957 43 H 11.065007 12.224406 12.325613 11.275714 10.012784 44 H 7.095779 8.254520 8.567895 7.791601 6.555217 45 H 5.426028 6.526862 6.826048 6.107605 4.917597 46 H 6.441030 7.428549 7.307737 6.150722 4.920186 47 H 6.779454 7.936123 8.091524 7.126707 5.814418 48 H 7.832110 8.935127 8.935177 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787219 2.382773 1.391394 0.000000 31 C 1.396773 2.380925 2.724096 2.396868 1.385676 32 H 5.629876 5.619030 6.440029 7.202200 7.211397 33 H 3.172105 3.703086 4.116919 4.106689 3.623238 34 H 3.195930 3.611603 4.996581 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312806 9.601026 10.033281 9.220301 37 H 8.340916 9.144488 10.515079 11.166587 10.527318 38 H 10.056265 10.630382 12.016002 12.851361 12.390587 39 H 8.145724 8.175659 9.457379 10.594653 10.579503 40 H 5.894218 6.118604 7.456589 8.468945 8.314565 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913541 3.407268 2.149166 1.084165 2.164625 43 H 3.413203 3.871121 3.380631 2.164514 1.084431 44 H 2.744968 3.995998 4.936606 4.994406 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637325 5.957370 5.402897 48 H 2.666447 3.192166 3.926552 4.232584 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474594 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435090 5.036659 4.987000 0.000000 35 H 2.835091 7.123749 4.777163 3.475620 0.000000 36 H 7.860571 8.756954 8.545807 5.217595 5.207686 37 H 9.150187 8.398900 9.278508 5.632662 6.818051 38 H 11.044892 9.150094 10.910354 7.023257 8.942718 39 H 9.442005 7.419402 9.515421 5.019775 8.084186 40 H 7.127363 6.491176 7.595211 2.753121 5.630439 41 H 3.369630 5.282272 4.264310 3.172367 4.523660 42 H 3.390745 7.983826 4.873790 6.933488 6.066398 43 H 2.136477 7.999701 4.121407 6.557028 4.578820 44 H 2.812322 5.156042 2.675526 3.644546 2.557503 45 H 4.109070 4.601952 3.786085 2.558156 3.022582 46 H 4.247111 7.425421 6.268212 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512434 48 H 3.062677 7.887854 5.748547 3.742688 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312351 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302767 4.960081 4.306717 0.000000 40 H 4.763960 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804963 10.087225 7.326289 5.427408 42 H 11.096038 12.249650 13.922741 11.569328 9.486850 43 H 9.734046 11.176870 13.144215 11.544626 9.236373 44 H 6.031434 7.107641 9.061843 8.306707 6.113760 45 H 4.832168 5.528353 7.345157 6.678934 4.606673 46 H 5.807452 6.876706 8.453539 6.377376 4.041523 47 H 5.372309 6.965126 8.864944 7.545335 5.157997 48 H 6.703056 8.112085 9.924218 8.087371 5.702726 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953860 2.522405 0.000000 44 H 4.481230 5.994787 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771890 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896182 6.870495 5.981923 4.905970 4.824394 48 H 3.557189 5.128732 4.539439 4.414294 4.738712 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 1.770893 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): 0.2293912 0.0722098 0.0655456 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 3119.1845244913 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1330 709. Error on total polarization charges = 0.02020 SCF Done: E(RAPF) = -1794.60687116 A.U. after 16 cycles NFock= 16 Conv=0.17D-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 0.12362518D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1330 709. 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 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 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 2 was old state 3 New state 3 was old state 2 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 -1.7863 1.1101 -1.5728 6.8969 0.6999 2 -0.3113 -0.0572 0.4003 0.2605 0.0294 3 -0.2394 0.3347 -0.6843 0.6377 0.0722 4 -0.0575 -0.4079 0.6656 0.6126 0.0733 5 0.2256 -0.2176 0.3665 0.2325 0.0283 6 -0.1385 0.2802 -0.6729 0.5505 0.0688 7 0.2040 -0.2138 0.3456 0.2068 0.0262 8 0.4332 -0.2782 0.1426 0.2854 0.0369 9 -0.1771 0.1355 0.1532 0.0732 0.0095 10 -0.0932 -0.0820 0.0841 0.0225 0.0030 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2721 -0.1686 0.2390 0.1596 0.6989 2 0.0533 0.0098 -0.0678 0.0075 0.0297 3 0.0405 -0.0568 0.1163 0.0184 0.0722 4 0.0112 0.0736 -0.1205 0.0201 0.0745 5 -0.0411 0.0397 -0.0671 0.0078 0.0284 6 0.0266 -0.0529 0.1274 0.0197 0.0701 7 -0.0387 0.0404 -0.0658 0.0075 0.0262 8 -0.0840 0.0546 -0.0276 0.0108 0.0371 9 0.0344 -0.0267 -0.0299 0.0028 0.0095 10 0.0181 0.0157 -0.0160 0.0008 0.0028 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6491 4.4447 -3.2216 2 -1.1846 0.2481 -0.8498 3 2.4001 0.9842 -0.3927 4 -2.9120 -0.7552 -0.4500 5 -1.4541 -0.7671 0.4824 6 2.3129 -0.1004 -0.6432 7 -1.4478 -0.9346 0.4264 8 -1.4892 -1.6627 0.7435 9 -0.0991 0.6879 -0.4825 10 -0.3953 -0.1002 -0.3756 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0753 -4.1572 7.7972 3.0356 4.9155 0.1169 2 -0.1849 0.4301 -1.4656 0.7513 0.8358 -0.9782 3 0.1911 -1.5362 3.1791 0.3266 0.8380 0.7361 4 -0.7451 2.2113 -1.6216 0.5290 0.0792 -1.1701 5 -0.1359 1.0247 -1.9260 -0.3873 -0.8096 -0.2595 6 -0.0075 -1.8961 1.4175 0.6702 0.0184 2.1950 7 -0.1888 0.9560 -2.2691 -0.1897 -0.9384 0.0002 8 -0.3509 1.3293 -0.6315 -0.9003 -1.5053 0.5337 9 0.0840 -0.8467 -0.7114 0.3333 0.4104 -0.8053 10 0.1315 0.4334 -0.6820 0.3636 0.0123 0.1130 <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 81.1559 170.1894 -170.4650 26.9601 89.68 2 1.8775 -14.0070 -0.7062 -4.2786 91.37 3 -33.2727 89.9888 -75.1359 -6.1399 90.71 4 -139.7479 142.4218 -136.4534 -44.5932 94.52 5 -9.0858 23.5725 -26.0947 -3.8694 91.14 6 18.3289 -89.0228 14.1023 -18.8639 92.55 7 -28.6509 28.8297 -36.4324 -12.0845 93.65 8 -7.7649 63.3793 -5.7809 16.6112 86.79 9 -5.3582 -12.1840 -9.1628 -8.9017 99.47 10 -2.8325 12.1082 -19.0200 -3.2481 99.76 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 7136.1909 -3489.1671 -3583.1354 21.2961 2 -260.7901 10.0301 240.5969 -3.3877 3 406.4129 -232.9637 -190.0447 -5.5319 4 -118.3319 -217.8217 211.7839 -41.4565 5 231.9430 -118.0265 -125.0223 -3.7019 6 226.5077 19.9011 -306.0618 -19.8843 7 208.8841 -141.2993 -104.2036 -12.2063 8 456.1650 -327.1073 -74.9964 18.0204 9 -12.4092 -65.9276 52.2783 -8.6862 10 -26.0585 -5.8109 22.3372 -3.1774 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4860 -0.1872 -0.3759 1.0491 0.6994 2 -0.0166 -0.0006 -0.0272 0.0443 0.0296 3 -0.0097 -0.0190 -0.0796 0.1083 0.0722 4 -0.0006 -0.0300 -0.0802 0.1109 0.0739 5 -0.0093 -0.0086 -0.0246 0.0425 0.0283 6 -0.0037 -0.0148 -0.0857 0.1042 0.0695 7 -0.0079 -0.0086 -0.0228 0.0393 0.0262 8 -0.0364 -0.0152 -0.0039 0.0555 0.0370 9 -0.0061 -0.0036 -0.0046 0.0143 0.0095 10 -0.0017 -0.0013 -0.0013 0.0043 0.0029 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1424 eV 299.31 nm f=0.6999 =0.000 113 -> 114 0.69892 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45464189 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 4.6129 eV 268.78 nm f=0.0294 =0.000 109 -> 114 0.35807 112 -> 114 0.29455 113 -> 115 0.45733 113 -> 116 -0.15306 113 -> 117 0.17893 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6211 eV 268.30 nm f=0.0722 =0.000 109 -> 114 -0.16686 112 -> 114 0.63285 113 -> 115 -0.22896 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8820 eV 253.96 nm f=0.0733 =0.000 109 -> 114 -0.37310 113 -> 115 0.45245 113 -> 116 0.12082 113 -> 117 -0.31519 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9622 eV 249.86 nm f=0.0283 =0.000 111 -> 114 0.69562 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1049 eV 242.87 nm f=0.0688 =0.000 110 -> 118 -0.23728 112 -> 115 0.37678 112 -> 116 0.44534 113 -> 116 -0.22266 113 -> 117 -0.11087 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1807 eV 239.32 nm f=0.0262 =0.000 106 -> 114 -0.20785 110 -> 114 0.63303 112 -> 116 0.10170 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2842 eV 234.63 nm f=0.0369 =0.000 103 -> 114 -0.12299 106 -> 114 0.41820 106 -> 115 0.10959 107 -> 114 -0.37061 109 -> 114 -0.17129 110 -> 114 0.22651 113 -> 117 0.17162 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2967 eV 234.08 nm f=0.0095 =0.000 112 -> 115 0.38993 113 -> 116 0.55247 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3560 eV 231.49 nm f=0.0030 =0.000 107 -> 114 -0.10972 110 -> 118 -0.12533 111 -> 115 0.14483 112 -> 115 -0.35140 112 -> 116 0.36388 112 -> 117 0.17036 113 -> 116 0.27442 113 -> 117 0.17390 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99873 -24.75927 -24.75254 -19.17684 -14.45055 Alpha occ. eigenvalues -- -14.38472 -14.37766 -14.36467 -14.35449 -10.30138 Alpha occ. eigenvalues -- -10.29769 -10.29507 -10.28934 -10.27042 -10.26125 Alpha occ. eigenvalues -- -10.25675 -10.25578 -10.25453 -10.25019 -10.24834 Alpha occ. eigenvalues -- -10.24426 -10.23925 -10.23832 -10.23343 -10.23304 Alpha occ. eigenvalues -- -10.22655 -10.22612 -10.22479 -10.22359 -10.22214 Alpha occ. eigenvalues -- -10.19674 -8.03185 -5.97763 -5.97399 -5.97158 Alpha occ. eigenvalues -- -1.26891 -1.26401 -1.11552 -1.06992 -1.01224 Alpha occ. eigenvalues -- -0.94357 -0.93706 -0.90855 -0.90723 -0.87404 Alpha occ. eigenvalues -- -0.85300 -0.83825 -0.82753 -0.80374 -0.79235 Alpha occ. eigenvalues -- -0.78420 -0.76694 -0.75622 -0.69934 -0.68548 Alpha occ. eigenvalues -- -0.66879 -0.65967 -0.65169 -0.65146 -0.63145 Alpha occ. eigenvalues -- -0.61908 -0.61438 -0.58610 -0.58335 -0.57018 Alpha occ. eigenvalues -- -0.56365 -0.55974 -0.54514 -0.53953 -0.52225 Alpha occ. eigenvalues -- -0.51259 -0.50546 -0.50113 -0.49453 -0.49242 Alpha occ. eigenvalues -- -0.48283 -0.47891 -0.46875 -0.46559 -0.46364 Alpha occ. eigenvalues -- -0.45494 -0.45330 -0.45239 -0.44667 -0.44289 Alpha occ. eigenvalues -- -0.43655 -0.42722 -0.42411 -0.41943 -0.40933 Alpha occ. eigenvalues -- -0.40326 -0.39880 -0.39720 -0.38958 -0.38567 Alpha occ. eigenvalues -- -0.38111 -0.37982 -0.37406 -0.36764 -0.36080 Alpha occ. eigenvalues -- -0.35693 -0.35521 -0.32168 -0.31881 -0.31055 Alpha occ. eigenvalues -- -0.30646 -0.30555 -0.30362 -0.29092 -0.28554 Alpha occ. eigenvalues -- -0.27918 -0.26372 -0.24997 Alpha virt. eigenvalues -- -0.07908 -0.04815 -0.03761 -0.03075 -0.01875 Alpha virt. eigenvalues -- -0.00992 -0.00650 -0.00094 0.00762 0.01141 Alpha virt. eigenvalues -- 0.01254 0.01469 0.01633 0.01707 0.02189 Alpha virt. eigenvalues -- 0.02905 0.03018 0.03172 0.03402 0.03458 Alpha virt. eigenvalues -- 0.03671 0.04216 0.04789 0.05021 0.05250 Alpha virt. eigenvalues -- 0.05807 0.05878 0.06172 0.06265 0.06889 Alpha virt. eigenvalues -- 0.06986 0.07194 0.07668 0.07904 0.08105 Alpha virt. eigenvalues -- 0.08468 0.08685 0.08894 0.09085 0.09522 Alpha virt. eigenvalues -- 0.09732 0.09948 0.10535 0.10595 0.10692 Alpha virt. eigenvalues -- 0.11031 0.11160 0.11362 0.11562 0.11736 Alpha virt. eigenvalues -- 0.11912 0.12294 0.12424 0.12668 0.12849 Alpha virt. eigenvalues -- 0.12913 0.13147 0.13269 0.13397 0.13552 Alpha virt. eigenvalues -- 0.13660 0.13935 0.14058 0.14125 0.14296 Alpha virt. eigenvalues -- 0.14629 0.14864 0.14985 0.15192 0.15540 Alpha virt. eigenvalues -- 0.15691 0.15762 0.16132 0.16214 0.16417 Alpha virt. eigenvalues -- 0.16641 0.16852 0.16960 0.17239 0.17563 Alpha virt. eigenvalues -- 0.17852 0.17906 0.17967 0.18300 0.18602 Alpha virt. eigenvalues -- 0.18848 0.19161 0.19281 0.19405 0.19606 Alpha virt. eigenvalues -- 0.19713 0.20040 0.20327 0.20597 0.20886 Alpha virt. eigenvalues -- 0.21162 0.21246 0.21474 0.21729 0.21860 Alpha virt. eigenvalues -- 0.22406 0.22415 0.22811 0.22975 0.23202 Alpha virt. eigenvalues -- 0.23529 0.23579 0.23895 0.24150 0.24316 Alpha virt. eigenvalues -- 0.24730 0.24982 0.25101 0.25262 0.25461 Alpha virt. eigenvalues -- 0.25487 0.25725 0.25937 0.25955 0.26599 Alpha virt. eigenvalues -- 0.26698 0.26739 0.26841 0.27192 0.27304 Alpha virt. eigenvalues -- 0.27582 0.27700 0.27956 0.28088 0.28278 Alpha virt. eigenvalues -- 0.28474 0.28549 0.28744 0.29087 0.29308 Alpha virt. eigenvalues -- 0.29504 0.29804 0.29895 0.30034 0.30350 Alpha virt. eigenvalues -- 0.30738 0.30899 0.31017 0.31547 0.31706 Alpha virt. eigenvalues -- 0.31856 0.32155 0.32230 0.32669 0.32996 Alpha virt. eigenvalues -- 0.33428 0.33895 0.34040 0.34138 0.34269 Alpha virt. eigenvalues -- 0.34521 0.34956 0.35086 0.35422 0.35735 Alpha virt. eigenvalues -- 0.36200 0.36241 0.36681 0.36817 0.37415 Alpha virt. eigenvalues -- 0.37643 0.38304 0.38538 0.38701 0.38960 Alpha virt. eigenvalues -- 0.39283 0.39388 0.39839 0.40244 0.40745 Alpha virt. eigenvalues -- 0.40871 0.41140 0.41514 0.41810 0.41940 Alpha virt. eigenvalues -- 0.42033 0.42211 0.42589 0.42994 0.43290 Alpha virt. eigenvalues -- 0.43939 0.44029 0.44487 0.44784 0.45216 Alpha virt. eigenvalues -- 0.45522 0.45580 0.45878 0.46472 0.46744 Alpha virt. eigenvalues -- 0.47063 0.47373 0.47559 0.47749 0.48169 Alpha virt. eigenvalues -- 0.48377 0.48551 0.48961 0.49399 0.49728 Alpha virt. eigenvalues -- 0.50096 0.50172 0.50427 0.51089 0.51510 Alpha virt. eigenvalues -- 0.51698 0.52009 0.52155 0.52331 0.52940 Alpha virt. eigenvalues -- 0.53552 0.53958 0.54079 0.54623 0.55143 Alpha virt. eigenvalues -- 0.55491 0.55626 0.56042 0.56254 0.56652 Alpha virt. eigenvalues -- 0.56758 0.56997 0.57974 0.58336 0.58506 Alpha virt. eigenvalues -- 0.58873 0.59668 0.59763 0.59971 0.60370 Alpha virt. eigenvalues -- 0.60426 0.60783 0.61033 0.61607 0.62141 Alpha virt. eigenvalues -- 0.62291 0.62454 0.62793 0.63229 0.63731 Alpha virt. eigenvalues -- 0.63825 0.64072 0.64607 0.65104 0.65273 Alpha virt. eigenvalues -- 0.65587 0.65989 0.66168 0.66571 0.66839 Alpha virt. eigenvalues -- 0.67377 0.67550 0.67869 0.67958 0.68340 Alpha virt. eigenvalues -- 0.68646 0.69097 0.69392 0.69734 0.69871 Alpha virt. eigenvalues -- 0.70152 0.70839 0.71208 0.71345 0.72126 Alpha virt. eigenvalues -- 0.72383 0.72703 0.73066 0.73371 0.73939 Alpha virt. eigenvalues -- 0.73999 0.74283 0.74403 0.74624 0.74919 Alpha virt. eigenvalues -- 0.75270 0.75555 0.75809 0.76475 0.76739 Alpha virt. eigenvalues -- 0.77010 0.77219 0.77534 0.78087 0.78221 Alpha virt. eigenvalues -- 0.78373 0.78736 0.79058 0.79388 0.79726 Alpha virt. eigenvalues -- 0.79886 0.80441 0.81070 0.81166 0.81698 Alpha virt. eigenvalues -- 0.81907 0.82123 0.82476 0.82726 0.83044 Alpha virt. eigenvalues -- 0.83438 0.83617 0.83840 0.84379 0.84551 Alpha virt. eigenvalues -- 0.85147 0.85532 0.85872 0.86159 0.86993 Alpha virt. eigenvalues -- 0.87079 0.87367 0.87949 0.88023 0.88503 Alpha virt. eigenvalues -- 0.88836 0.89101 0.89204 0.89394 0.89989 Alpha virt. eigenvalues -- 0.90091 0.90313 0.90737 0.90944 0.91275 Alpha virt. eigenvalues -- 0.91454 0.91885 0.92506 0.92922 0.93222 Alpha virt. eigenvalues -- 0.93421 0.93750 0.93855 0.94720 0.94873 Alpha virt. eigenvalues -- 0.95200 0.95460 0.95709 0.96363 0.96536 Alpha virt. eigenvalues -- 0.96795 0.97102 0.97789 0.98016 0.98292 Alpha virt. eigenvalues -- 0.98845 0.99372 0.99679 0.99938 1.00336 Alpha virt. eigenvalues -- 1.00493 1.00680 1.01111 1.01923 1.02574 Alpha virt. eigenvalues -- 1.02862 1.03150 1.03259 1.03906 1.04263 Alpha virt. eigenvalues -- 1.04690 1.05175 1.05629 1.05919 1.06140 Alpha virt. eigenvalues -- 1.06539 1.07359 1.07665 1.08105 1.08583 Alpha virt. eigenvalues -- 1.08992 1.09752 1.10084 1.10317 1.10921 Alpha virt. eigenvalues -- 1.10988 1.11701 1.11912 1.12367 1.12660 Alpha virt. eigenvalues -- 1.13602 1.14379 1.15366 1.15665 1.16065 Alpha virt. eigenvalues -- 1.16540 1.17394 1.17620 1.18136 1.18614 Alpha virt. eigenvalues -- 1.18846 1.19165 1.20086 1.20310 1.20920 Alpha virt. eigenvalues -- 1.21265 1.21435 1.22621 1.23013 1.23352 Alpha virt. eigenvalues -- 1.23677 1.24503 1.24838 1.25546 1.25735 Alpha virt. eigenvalues -- 1.26547 1.27034 1.27418 1.27754 1.28451 Alpha virt. eigenvalues -- 1.29612 1.30055 1.30261 1.30983 1.31202 Alpha virt. eigenvalues -- 1.32248 1.32888 1.33558 1.34114 1.34127 Alpha virt. eigenvalues -- 1.34855 1.35383 1.35736 1.36541 1.36994 Alpha virt. eigenvalues -- 1.37237 1.38857 1.39085 1.39490 1.40061 Alpha virt. eigenvalues -- 1.40523 1.41483 1.41816 1.42370 1.42481 Alpha virt. eigenvalues -- 1.43278 1.43719 1.43968 1.44300 1.44774 Alpha virt. eigenvalues -- 1.45612 1.45683 1.45963 1.46752 1.47516 Alpha virt. eigenvalues -- 1.48086 1.48386 1.49412 1.49595 1.50579 Alpha virt. eigenvalues -- 1.50787 1.51896 1.52100 1.52546 1.52854 Alpha virt. eigenvalues -- 1.53446 1.53638 1.54632 1.56264 1.56755 Alpha virt. eigenvalues -- 1.57419 1.57705 1.57996 1.58450 1.59482 Alpha virt. eigenvalues -- 1.60597 1.61053 1.61613 1.62412 1.64046 Alpha virt. eigenvalues -- 1.64691 1.65238 1.67031 1.67488 1.67729 Alpha virt. eigenvalues -- 1.68404 1.68822 1.69387 1.71157 1.71554 Alpha virt. eigenvalues -- 1.71735 1.72897 1.73126 1.73864 1.74333 Alpha virt. eigenvalues -- 1.76106 1.77229 1.77571 1.77937 1.79583 Alpha virt. eigenvalues -- 1.79904 1.80117 1.80670 1.81776 1.82382 Alpha virt. eigenvalues -- 1.83807 1.84616 1.85250 1.86410 1.87127 Alpha virt. eigenvalues -- 1.87539 1.88229 1.88865 1.89303 1.90412 Alpha virt. eigenvalues -- 1.90516 1.91371 1.93052 1.94548 1.95857 Alpha virt. eigenvalues -- 1.96693 1.97046 1.98527 1.99567 1.99856 Alpha virt. eigenvalues -- 2.00193 2.01319 2.02058 2.02639 2.04001 Alpha virt. eigenvalues -- 2.04784 2.04896 2.06309 2.06595 2.07320 Alpha virt. eigenvalues -- 2.08425 2.08925 2.09649 2.10148 2.10957 Alpha virt. eigenvalues -- 2.11777 2.12866 2.14412 2.15495 2.17108 Alpha virt. eigenvalues -- 2.17287 2.18194 2.18886 2.19386 2.20280 Alpha virt. eigenvalues -- 2.22030 2.23881 2.25439 2.26180 2.27294 Alpha virt. eigenvalues -- 2.27950 2.29665 2.30803 2.31035 2.31726 Alpha virt. eigenvalues -- 2.33252 2.34722 2.36245 2.37094 2.37640 Alpha virt. eigenvalues -- 2.38586 2.39360 2.40395 2.41765 2.42169 Alpha virt. eigenvalues -- 2.43264 2.45473 2.46000 2.46444 2.47890 Alpha virt. eigenvalues -- 2.48377 2.49637 2.50692 2.51533 2.53270 Alpha virt. eigenvalues -- 2.53653 2.54611 2.55031 2.56090 2.56472 Alpha virt. eigenvalues -- 2.58011 2.59314 2.61157 2.61875 2.62670 Alpha virt. eigenvalues -- 2.64364 2.65471 2.67172 2.68051 2.68426 Alpha virt. eigenvalues -- 2.69416 2.70918 2.71907 2.74784 2.76258 Alpha virt. eigenvalues -- 2.77717 2.79477 2.80485 2.83416 2.84193 Alpha virt. eigenvalues -- 2.84421 2.86051 2.89303 2.89466 2.90026 Alpha virt. eigenvalues -- 2.90205 2.90531 2.91582 2.92092 2.92769 Alpha virt. eigenvalues -- 2.93820 2.94540 2.94937 2.96225 2.96752 Alpha virt. eigenvalues -- 2.97177 2.97576 2.98397 2.99109 2.99294 Alpha virt. eigenvalues -- 3.02180 3.02664 3.04431 3.04617 3.05530 Alpha virt. eigenvalues -- 3.08287 3.08633 3.09774 3.10654 3.11467 Alpha virt. eigenvalues -- 3.12354 3.13579 3.14500 3.14883 3.15848 Alpha virt. eigenvalues -- 3.16115 3.17056 3.17962 3.19317 3.19504 Alpha virt. eigenvalues -- 3.19856 3.20680 3.22470 3.23569 3.24227 Alpha virt. eigenvalues -- 3.25076 3.26724 3.27570 3.28359 3.28943 Alpha virt. eigenvalues -- 3.30144 3.30573 3.30782 3.32098 3.32295 Alpha virt. eigenvalues -- 3.33605 3.33894 3.34569 3.35709 3.36593 Alpha virt. eigenvalues -- 3.36800 3.37459 3.38076 3.38860 3.40349 Alpha virt. eigenvalues -- 3.40492 3.40925 3.41422 3.42087 3.42304 Alpha virt. eigenvalues -- 3.43207 3.43509 3.44516 3.45129 3.45516 Alpha virt. eigenvalues -- 3.45834 3.46631 3.46972 3.47815 3.48653 Alpha virt. eigenvalues -- 3.48680 3.49123 3.49882 3.50160 3.50876 Alpha virt. eigenvalues -- 3.51534 3.52692 3.53415 3.53986 3.54950 Alpha virt. eigenvalues -- 3.55102 3.56020 3.56707 3.57484 3.58278 Alpha virt. eigenvalues -- 3.59000 3.59179 3.59580 3.60307 3.60755 Alpha virt. eigenvalues -- 3.61050 3.61449 3.62318 3.62616 3.62957 Alpha virt. eigenvalues -- 3.64242 3.64449 3.65119 3.65507 3.66461 Alpha virt. eigenvalues -- 3.66485 3.66935 3.67607 3.68343 3.68552 Alpha virt. eigenvalues -- 3.69605 3.70153 3.70201 3.70771 3.71651 Alpha virt. eigenvalues -- 3.72751 3.72890 3.73026 3.73629 3.75134 Alpha virt. eigenvalues -- 3.75211 3.76637 3.77686 3.78234 3.78714 Alpha virt. eigenvalues -- 3.78991 3.79457 3.80267 3.81217 3.81880 Alpha virt. eigenvalues -- 3.82895 3.83948 3.84951 3.85208 3.86058 Alpha virt. eigenvalues -- 3.86888 3.88183 3.88687 3.89144 3.89598 Alpha virt. eigenvalues -- 3.90595 3.91032 3.92428 3.93173 3.93940 Alpha virt. eigenvalues -- 3.94346 3.95962 3.98247 3.99018 3.99131 Alpha virt. eigenvalues -- 4.02095 4.02326 4.02658 4.03527 4.05010 Alpha virt. eigenvalues -- 4.06286 4.06946 4.08142 4.08379 4.08776 Alpha virt. eigenvalues -- 4.09127 4.09723 4.10672 4.12083 4.13338 Alpha virt. eigenvalues -- 4.14306 4.14507 4.17096 4.17731 4.18134 Alpha virt. eigenvalues -- 4.19800 4.21440 4.21562 4.23032 4.24691 Alpha virt. eigenvalues -- 4.26634 4.26984 4.31051 4.33185 4.34550 Alpha virt. eigenvalues -- 4.37912 4.41402 4.43403 4.45199 4.52296 Alpha virt. eigenvalues -- 4.52787 4.53719 4.55899 4.58270 4.60717 Alpha virt. eigenvalues -- 4.66223 4.69538 4.70613 4.77246 4.80749 Alpha virt. eigenvalues -- 4.82300 4.83196 4.83455 4.86224 4.88002 Alpha virt. eigenvalues -- 4.91027 4.97112 5.00329 5.02765 5.04799 Alpha virt. eigenvalues -- 5.06513 5.08182 5.09459 5.11247 5.12358 Alpha virt. eigenvalues -- 5.12653 5.14372 5.16215 5.18758 5.19597 Alpha virt. eigenvalues -- 5.22693 5.24210 5.27777 5.29909 5.30802 Alpha virt. eigenvalues -- 5.34293 5.36954 5.39153 5.42630 5.48305 Alpha virt. eigenvalues -- 5.54376 5.55874 5.62163 5.64899 5.72452 Alpha virt. eigenvalues -- 5.76149 5.81683 5.97137 5.99542 6.39335 Alpha virt. eigenvalues -- 6.47078 6.54177 6.65869 6.81021 6.87895 Alpha virt. eigenvalues -- 7.01915 7.14950 7.19104 7.30799 7.54362 Alpha virt. eigenvalues -- 8.20319 8.27835 8.28547 8.29230 8.31343 Alpha virt. eigenvalues -- 8.32212 8.36984 8.37580 8.38057 8.39626 Alpha virt. eigenvalues -- 8.42197 8.43237 8.44381 8.45194 8.45593 Alpha virt. eigenvalues -- 8.48748 8.51240 8.51360 8.52315 8.53249 Alpha virt. eigenvalues -- 8.54193 8.54920 8.55824 8.57211 8.57436 Alpha virt. eigenvalues -- 8.58845 8.60042 8.60840 8.61932 8.64384 Alpha virt. eigenvalues -- 8.68231 8.68970 8.69595 8.71476 8.71861 Alpha virt. eigenvalues -- 8.73132 8.73376 8.76619 8.78004 8.78815 Alpha virt. eigenvalues -- 8.79290 8.80683 8.81558 8.83669 8.86452 Alpha virt. eigenvalues -- 8.87008 8.88560 8.90242 8.92508 8.93276 Alpha virt. eigenvalues -- 8.97176 9.00163 9.10043 9.17163 9.21432 Alpha virt. eigenvalues -- 9.23588 9.27424 9.30452 9.52880 9.60754 Alpha virt. eigenvalues -- 9.78002 9.82821 17.40983 17.80273 17.91730 Alpha virt. eigenvalues -- 23.78282 23.81064 23.94281 23.98887 24.06033 Alpha virt. eigenvalues -- 24.08081 24.09920 24.10401 24.11444 24.13466 Alpha virt. eigenvalues -- 24.14417 24.15195 24.16422 24.18339 24.21967 Alpha virt. eigenvalues -- 24.23971 24.25569 24.26797 24.27915 24.32303 Alpha virt. eigenvalues -- 24.32774 24.36545 35.69441 35.70953 35.81280 Alpha virt. eigenvalues -- 35.83491 35.95174 50.27437 66.97202 67.01417 Alpha virt. eigenvalues -- 189.55183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.288393 -0.007107 0.000012 0.016747 -0.017478 -0.004459 2 F -0.007107 9.247841 0.000182 -0.004174 -0.001841 -0.001948 3 F 0.000012 0.000182 9.345693 0.002960 0.000670 0.000110 4 O 0.016747 -0.004174 0.002960 8.497116 0.054324 -0.026693 5 N -0.017478 -0.001841 0.000670 0.054324 6.862160 -0.342246 6 N -0.004459 -0.001948 0.000110 -0.026693 -0.342246 7.615323 7 N 0.000034 -0.000079 0.000859 -0.005303 0.070145 -0.033526 8 N -0.206025 0.000121 -0.000029 0.034382 -0.010695 0.006797 9 N 0.000056 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006063 -0.002379 0.000997 0.018320 0.023869 0.235960 11 C -0.008172 -0.010646 -0.011135 -0.026290 0.266023 -0.156174 12 C 0.243033 -0.077040 -0.000961 -0.074480 -0.601638 -0.112762 13 C 0.155732 -0.123564 -0.037202 0.110333 -0.115341 -0.001557 14 C 0.206270 -0.031876 0.003556 -0.079470 0.005179 -0.040967 15 C -0.169442 -0.027595 -0.004340 0.116037 -0.004504 -0.001104 16 C -1.861985 0.030233 0.000162 0.030264 0.014762 -0.000921 17 C -3.640204 -0.001886 -0.000004 -0.064803 0.001122 0.023134 18 C 3.104148 0.005020 0.000010 -0.029690 0.010571 -0.020360 19 C -0.017529 -0.000000 -0.000000 -0.000232 -0.000238 0.000277 20 C 0.314326 -0.000044 -0.000002 0.011530 0.001461 -0.002339 21 C -0.246539 -0.000021 -0.000000 0.000396 0.000010 0.001505 22 C -0.037633 -0.000002 -0.000000 0.002874 -0.000316 0.000123 23 C -0.039987 -0.000001 0.000000 0.001345 -0.000925 0.000827 24 C -0.064543 -0.000004 0.000002 -0.006656 0.001162 -0.000194 25 C 0.358093 0.000057 -0.000002 0.027370 -0.000684 -0.006349 26 C -0.034758 0.026520 -0.058451 -0.058969 0.062466 0.109415 27 C 0.053321 0.025153 -0.030808 -0.042858 0.199369 0.065188 28 C 0.022174 -0.000501 0.265310 0.073750 0.056369 -0.004266 29 C -0.005933 0.084041 -0.174249 0.030380 0.036967 0.013829 30 C -0.029007 0.023718 0.026898 -0.015627 0.040367 -0.011431 31 C -0.115293 0.157018 0.022291 -0.057871 0.110024 -0.000371 32 H 0.000454 -0.000058 -0.000026 0.001361 0.017851 -0.044935 33 H -0.000123 0.003442 -0.001063 -0.001564 -0.079595 0.005719 34 H 0.004456 -0.002038 0.000717 0.025385 -0.092024 0.118772 35 H -0.159896 0.021307 0.000177 -0.013686 -0.000456 -0.009676 36 H -0.204245 -0.000036 -0.000000 -0.000226 -0.000898 0.000658 37 H 0.016334 0.000003 0.000000 -0.000203 0.000292 -0.000205 38 H 0.000371 -0.000000 0.000000 0.000030 0.000003 0.000010 39 H 0.000159 0.000000 -0.000000 -0.000291 -0.000085 0.000394 40 H 0.000953 0.000045 -0.000011 0.001297 0.004537 -0.009006 41 H -0.000277 -0.001582 -0.025625 -0.001697 0.014661 -0.016526 42 H 0.000026 -0.001572 -0.015277 -0.000472 0.000143 -0.000154 43 H 0.001025 -0.025594 -0.001637 0.000145 -0.001750 0.000290 44 H -0.002287 0.001580 -0.000139 0.003664 0.028528 -0.021457 45 H -0.099883 -0.003521 0.000047 0.004576 -0.092880 0.047204 46 H -0.004664 -0.001357 0.000886 -0.012255 -0.002430 0.001761 47 H -0.012011 0.000489 -0.000250 0.000177 -0.000266 0.000501 48 H 0.000801 0.003007 -0.001549 0.004777 0.001182 -0.001887 7 8 9 10 11 12 1 S 0.000034 -0.206025 0.000056 0.006063 -0.008172 0.243033 2 F -0.000079 0.000121 0.000000 -0.002379 -0.010646 -0.077040 3 F 0.000859 -0.000029 0.000000 0.000997 -0.011135 -0.000961 4 O -0.005303 0.034382 0.000000 0.018320 -0.026290 -0.074480 5 N 0.070145 -0.010695 0.000000 0.023869 0.266023 -0.601638 6 N -0.033526 0.006797 -0.000000 0.235960 -0.156174 -0.112762 7 N 7.035761 -0.000383 0.000000 0.280107 0.064595 0.074302 8 N -0.000383 7.120491 0.000036 0.002414 0.002487 0.174187 9 N 0.000000 0.000036 7.047510 0.000000 -0.000000 -0.000002 10 C 0.280107 0.002414 0.000000 5.074304 -0.279907 -0.099828 11 C 0.064595 0.002487 -0.000000 -0.279907 6.409914 -1.214811 12 C 0.074302 0.174187 -0.000002 -0.099828 -1.214811 14.138857 13 C 0.006987 0.010534 -0.000007 -0.014991 0.287032 -2.420337 14 C 0.011448 -0.300925 0.000025 -0.029795 -0.058683 0.786410 15 C 0.001331 0.138163 -0.000000 0.002450 -0.023650 -0.184779 16 C 0.004515 0.389295 -0.000176 -0.019026 0.019356 0.103102 17 C -0.000469 0.093592 -0.000152 -0.005127 0.006864 -0.114901 18 C 0.000860 -0.275530 -0.004114 0.002505 -0.013915 -0.125740 19 C -0.000003 -0.002026 -0.332054 -0.000182 0.000069 0.000953 20 C 0.000092 -0.220713 0.032314 -0.001059 0.000194 0.010412 21 C -0.000077 -0.103909 0.001791 -0.000801 0.000477 -0.007268 22 C -0.000014 -0.030179 -0.055000 -0.000218 0.000267 0.004867 23 C 0.000001 0.018546 0.671148 -0.000111 -0.000088 0.005986 24 C -0.000006 0.045694 -0.032133 -0.000458 0.001130 -0.006300 25 C -0.000046 0.124831 0.004268 0.003532 -0.000668 0.037484 26 C -0.014018 0.040442 -0.000003 0.053457 0.215034 -1.895898 27 C -0.011603 -0.023634 0.000000 0.039377 0.019643 -1.543566 28 C 0.017155 -0.002498 0.000000 0.018944 -0.151522 0.273500 29 C -0.007773 0.000612 -0.000000 0.002204 0.066742 -0.317629 30 C 0.001557 -0.006226 0.000000 -0.005160 0.002427 -0.553586 31 C -0.005950 0.002477 -0.000000 -0.004878 0.016466 -0.881457 32 H -0.024377 0.000215 0.000000 0.413660 -0.036238 0.052200 33 H -0.007503 -0.000048 0.000000 -0.032501 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-0.012011 0.000801 2 F -0.025594 0.001580 -0.003521 -0.001357 0.000489 0.003007 3 F -0.001637 -0.000139 0.000047 0.000886 -0.000250 -0.001549 4 O 0.000145 0.003664 0.004576 -0.012255 0.000177 0.004777 5 N -0.001750 0.028528 -0.092880 -0.002430 -0.000266 0.001182 6 N 0.000290 -0.021457 0.047204 0.001761 0.000501 -0.001887 7 N 0.000177 -0.006151 0.006151 -0.000070 0.000065 0.000246 8 N -0.000156 0.017539 -0.043688 -0.016849 0.012983 0.008919 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000232 0.006604 -0.034985 -0.001562 0.000304 0.001069 11 C 0.000858 0.038743 0.017470 0.005707 -0.001053 -0.009494 12 C 0.004823 0.425969 0.207400 -0.020897 -0.032935 0.020630 13 C 0.009164 -0.163720 -0.094760 -0.021696 -0.006565 0.010770 14 C -0.002476 0.022231 0.098534 0.021217 -0.110462 -0.163082 15 C 0.003686 0.010637 -0.083696 0.300992 0.559213 0.519236 16 C -0.003199 -0.014293 0.266033 0.047178 -0.000904 -0.099562 17 C -0.000050 -0.006888 0.074306 -0.008313 0.019761 -0.009846 18 C -0.000555 0.003910 -0.116016 -0.013204 -0.047869 0.003574 19 C 0.000000 0.000066 0.001742 0.000057 -0.000009 -0.000009 20 C -0.000020 -0.001094 0.005730 -0.001681 -0.003981 0.002801 21 C -0.000013 -0.000627 0.001400 0.002569 -0.002478 0.000174 22 C -0.000001 -0.000074 -0.000519 0.000747 -0.000278 0.000075 23 C 0.000001 -0.000034 0.005061 0.001157 -0.000246 -0.000147 24 C 0.000006 0.000348 0.005799 -0.000087 0.001943 -0.001651 25 C 0.000027 0.000183 -0.014662 0.007033 0.001386 -0.002465 26 C -0.002970 0.012032 -0.094993 0.039778 0.023111 0.013874 27 C 0.009315 -0.019801 0.015546 0.012208 -0.002049 0.030729 28 C -0.007591 -0.005169 0.005184 -0.009261 -0.009421 -0.005154 29 C -0.105502 0.007922 -0.001536 -0.001671 0.003083 0.011054 30 C 0.387803 0.036625 -0.012426 0.002292 0.004090 0.013860 31 C -0.019251 0.029132 -0.034349 -0.004713 0.018512 0.055386 32 H -0.000045 0.002158 -0.005674 -0.000145 0.000017 0.000037 33 H -0.000392 -0.025071 0.019974 0.000244 -0.000272 -0.000572 34 H 0.000140 -0.010267 0.038721 0.013803 -0.001057 -0.005713 35 H -0.005970 -0.028239 0.026612 0.008658 -0.034538 -0.017099 36 H -0.000003 -0.000855 -0.001029 -0.000684 0.001342 -0.000438 37 H 0.000000 0.000230 0.000337 0.000397 -0.000396 0.000016 38 H 0.000000 -0.000010 -0.000143 -0.000042 0.000033 -0.000000 39 H -0.000000 -0.000007 0.000018 0.000293 -0.000047 -0.000023 40 H 0.000003 0.001091 -0.005631 -0.008392 0.002295 0.001212 41 H 0.001280 0.001487 -0.007571 -0.003128 0.000041 -0.000092 42 H 0.000281 -0.000024 -0.000289 -0.000143 0.000095 -0.000713 43 H 0.687519 -0.002954 0.000824 0.000324 0.000213 -0.001852 44 H -0.002954 0.766191 -0.127589 -0.003880 0.001756 0.003935 45 H 0.000824 -0.127589 0.879199 0.009845 -0.005037 -0.007371 46 H 0.000324 -0.003880 0.009845 0.681610 -0.028672 -0.051124 47 H 0.000213 0.001756 -0.005037 -0.028672 0.618892 -0.005287 48 H -0.001852 0.003935 -0.007371 -0.051124 -0.005287 0.648226 Mulliken charges: 1 1 S -0.803501 2 F -0.303308 3 F -0.308779 4 O -0.546031 5 N 0.482076 6 N -0.376286 7 N -0.459946 8 N -0.027659 9 N -0.323938 10 C 0.350867 11 C 0.220414 12 C -0.509592 13 C 0.022679 14 C -0.073448 15 C -0.459923 16 C 1.221191 17 C 0.723229 18 C -0.344244 19 C -0.837398 20 C 0.820143 21 C -0.203529 22 C -0.356225 23 C 1.225675 24 C -0.526753 25 C 0.020421 26 C 0.540546 27 C -0.302196 28 C -0.072358 29 C 0.153898 30 C -0.363248 31 C 0.201869 32 H -0.009321 33 H 0.013124 34 H 0.563207 35 H 0.089790 36 H 0.015368 37 H 0.012788 38 H 0.052828 39 H 0.066090 40 H -0.038666 41 H 0.009803 42 H 0.073939 43 H 0.074311 44 H 0.018072 45 H 0.150540 46 H 0.058159 47 H 0.035783 48 H 0.029540 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.803501 2 F -0.303308 3 F -0.308779 4 O 0.017176 5 N 0.482076 6 N -0.376286 7 N -0.459946 8 N -0.027659 9 N -0.323938 10 C 0.341546 11 C 0.233537 12 C -0.340980 13 C 0.022679 14 C 0.016342 15 C -0.336441 16 C 1.221191 17 C 0.738597 18 C -0.344244 19 C -0.837398 20 C 0.820143 21 C -0.190740 22 C -0.303397 23 C 1.225675 24 C -0.460663 25 C -0.018245 26 C 0.540546 27 C -0.292393 28 C -0.072358 29 C 0.227837 30 C -0.288936 31 C 0.201869 Electronic spatial extent (au): = 99957.4881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.1681 Y= 0.8884 Z= -3.2234 Tot= 12.6191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.4183 YY= -195.6466 ZZ= -237.0924 XY= -99.0561 XZ= -91.3952 YZ= -4.9913 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6342 YY= 16.4059 ZZ= -25.0400 XY= -99.0561 XZ= -91.3952 YZ= -4.9913 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.1920 YYY= -5141.1065 ZZZ= -3976.2715 XYY= -1024.0062 XXY= -1694.0406 XXZ= -1225.4389 XZZ= -1019.2753 YZZ= -1558.3913 YYZ= -1196.0413 XYZ= -569.5347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4157.1673 YYYY= -94707.6477 ZZZZ= -59999.2776 XXXY= -2287.3717 XXXZ= -2915.4661 YYYX= -11965.7160 YYYZ= -27323.1822 ZZZX= -12662.1130 ZZZY= -24073.4856 XXYY= -16300.2141 XXZZ= -11054.8434 YYZZ= -21689.5129 XXYZ= -8489.9175 YYXZ= -5052.6578 ZZXY= -5500.2174 N-N= 3.119184524491D+03 E-N=-1.044514620106D+04 KE= 1.788390277113D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\21-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf=(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0,-2.965426, 7.979012,6.698543\F,0,-1.994851,10.816554,2.790161\F,0,2.389863,9.3475 23,-0.042762\O,0,1.083864,8.428603,4.478996\N,0,1.111214,11.213436,5.0 91373\N,0,2.123748,10.940271,5.942226\N,0,2.684193,12.647526,4.567204\ N,0,-0.489079,7.380157,6.492149\N,0,3.766013,4.200572,11.973165\C,0,3. 0396,11.825028,5.587915\C,0,1.462949,12.228925,4.281332\C,0,-0.109882, 10.438917,5.113597\C,0,-0.053384,9.196316,4.181822\C,0,-1.35237,8.3439 87,4.379152\C,0,-1.36897,7.118749,3.455542\C,0,-1.474969,7.895316,5.80 9768\C,0,-2.183588,7.277628,8.053904\C,0,-0.863878,7.03063,7.772013\C, 0,2.981153,4.682661,11.262832\C,0,0.123823,6.434239,8.682\C,0,-0.11042 1,6.363715,10.063711\C,0,0.82014,5.787997,10.913047\C,0,2.016446,5.274 521,10.390344\C,0,2.26606,5.346391,9.012741\C,0,1.32571,5.921511,8.172 205\C,0,0.070948,9.646302,2.730036\C,0,1.187498,9.285903,1.973628\C,0, 1.30172,9.710974,0.658691\C,0,0.337334,10.494438,0.043748\C,0,-0.78122 3,10.861125,0.785602\C,0,-0.893293,10.436209,2.09975\H,0,3.996167,11.8 81753,6.090233\H,0,0.807113,12.628796,3.520631\H,0,0.900371,7.982356,5 .329518\H,0,-2.211012,8.978543,4.143415\H,0,-2.733784,7.069906,8.96044 8\H,0,-1.020505,6.777298,10.485578\H,0,0.63102,5.74089,11.980038\H,0,3 .191112,4.949384,8.608501\H,0,1.514283,5.970363,7.105657\H,0,1.960591, 8.673588,2.420559\H,0,0.460216,10.807779,-0.98685\H,0,-1.568145,11.472 149,0.357356\H,0,-0.941391,11.088175,4.835035\H,0,-0.252757,10.114972, 6.145856\H,0,-0.488796,6.497077,3.635188\H,0,-2.263929,6.518195,3.6372 39\H,0,-1.370859,7.42665,2.407118\\Version=ES64L-G16RevA.03\HF=-1794.6 068712\RMSD=1.709e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 1 days 3 hours 58 minutes 59.7 seconds. Elapsed time: 0 days 7 hours 0 minutes 24.8 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 21 22:31:01 2024.