Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_acetone_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23501.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= 23503. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 7-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ace tone) ---------------------------------------------------------------------- 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=-5/1,2,3,8; 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; ------------------------------------------- Isavuconazole_GALJUC_2113413_opt_acetone_UV ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93513 8.07832 6.76525 F -1.99159 10.80353 2.72614 F 2.42726 9.27189 -0.0542 O 1.11162 8.45292 4.49425 N 1.10958 11.30057 5.05241 N 2.12619 11.11408 5.93722 N 2.62202 12.7992 4.51553 N -0.48212 7.37587 6.52197 N 3.72467 4.02939 11.95602 C 3.00524 12.03148 5.5732 C 1.42727 12.31139 4.21809 C -0.09461 10.48237 5.09977 C -0.03827 9.22033 4.1808 C -1.34243 8.36637 4.40812 C -1.4039 7.13324 3.48363 C -1.45297 7.92608 5.8491 C -2.15236 7.34661 8.11629 C -0.84977 7.04257 7.81452 C 2.95436 4.53934 11.25971 C 0.12946 6.40474 8.71176 C -0.12327 6.26962 10.08743 C 0.79607 5.6586 10.92499 C 2.00276 5.16853 10.40022 C 2.27008 5.30135 9.0298 C 1.34142 5.91332 8.20047 C 0.08874 9.63746 2.71123 C 1.21085 9.2634 1.96456 C 1.3206 9.65353 0.64107 C 0.35908 10.41123 -0.00464 C -0.76387 10.79199 0.72508 C -0.87288 10.40331 2.04941 H 3.94585 12.15451 6.08855 H 0.77283 12.65822 3.43399 H 0.92774 7.98246 5.32959 H -2.19841 9.00537 4.18767 H -2.69509 7.17509 9.03177 H -1.04075 6.65316 10.51534 H 0.58846 5.56385 11.98331 H 3.19926 4.9245 8.62105 H 1.55064 6.00759 7.1436 H 1.98729 8.66899 2.42363 H 0.48191 10.69497 -1.04167 H -1.55123 11.38433 0.27685 H -0.94509 11.1089 4.83479 H -0.21052 10.16848 6.13547 H -0.5448 6.48091 3.64665 H -2.31299 6.56322 3.68469 H -1.41855 7.43583 2.43549 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935125 8.078321 6.765250 2 9 0 -1.991588 10.803531 2.726136 3 9 0 2.427264 9.271894 -0.054197 4 8 0 1.111617 8.452919 4.494247 5 7 0 1.109583 11.300574 5.052415 6 7 0 2.126190 11.114077 5.937219 7 7 0 2.622018 12.799202 4.515530 8 7 0 -0.482119 7.375874 6.521966 9 7 0 3.724671 4.029392 11.956016 10 6 0 3.005237 12.031475 5.573202 11 6 0 1.427266 12.311393 4.218087 12 6 0 -0.094608 10.482366 5.099774 13 6 0 -0.038271 9.220334 4.180801 14 6 0 -1.342427 8.366367 4.408118 15 6 0 -1.403895 7.133236 3.483633 16 6 0 -1.452969 7.926082 5.849103 17 6 0 -2.152358 7.346607 8.116286 18 6 0 -0.849774 7.042566 7.814518 19 6 0 2.954364 4.539341 11.259708 20 6 0 0.129459 6.404737 8.711764 21 6 0 -0.123273 6.269618 10.087431 22 6 0 0.796072 5.658597 10.924992 23 6 0 2.002759 5.168532 10.400218 24 6 0 2.270085 5.301346 9.029802 25 6 0 1.341416 5.913324 8.200468 26 6 0 0.088735 9.637460 2.711233 27 6 0 1.210850 9.263403 1.964556 28 6 0 1.320602 9.653530 0.641067 29 6 0 0.359079 10.411229 -0.004639 30 6 0 -0.763873 10.791988 0.725084 31 6 0 -0.872878 10.403314 2.049410 32 1 0 3.945848 12.154513 6.088553 33 1 0 0.772827 12.658224 3.433993 34 1 0 0.927740 7.982462 5.329590 35 1 0 -2.198410 9.005374 4.187666 36 1 0 -2.695091 7.175088 9.031772 37 1 0 -1.040754 6.653160 10.515340 38 1 0 0.588455 5.563846 11.983306 39 1 0 3.199256 4.924499 8.621051 40 1 0 1.550638 6.007587 7.143605 41 1 0 1.987289 8.668990 2.423630 42 1 0 0.481908 10.694971 -1.041666 43 1 0 -1.551225 11.384333 0.276850 44 1 0 -0.945093 11.108897 4.834786 45 1 0 -0.210518 10.168477 6.135469 46 1 0 -0.544803 6.480911 3.646649 47 1 0 -2.312989 6.563215 3.684686 48 1 0 -1.418546 7.435833 2.435485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963011 0.000000 3 F 8.756979 5.440810 0.000000 4 O 4.655524 4.275684 4.805204 0.000000 5 N 5.447603 3.908438 5.650603 2.901843 0.000000 6 N 5.959728 5.231022 6.275456 3.192693 1.360569 7 N 7.630845 5.335728 5.776005 4.601298 2.195812 8 N 2.563173 5.332509 7.436755 2.794936 4.482897 9 N 9.364334 12.796689 13.168611 9.059450 10.361876 10 C 7.234384 5.880637 6.294200 4.189989 2.097365 11 C 6.590705 4.023447 5.337692 3.881201 1.348622 12 C 4.076982 3.055460 5.864171 2.437272 1.456634 13 C 4.046645 2.904825 4.900687 1.417539 2.530747 14 C 2.859323 3.031541 5.911244 2.457080 3.877763 15 C 3.742574 3.793448 5.636300 3.015080 5.113253 16 C 1.749082 4.280508 7.191409 2.947930 4.311448 17 C 1.724363 6.405458 9.562241 4.999663 5.971718 18 C 2.553907 6.429637 8.810537 4.106136 5.440489 19 C 8.210397 11.684364 12.275151 8.030148 9.362050 20 C 3.997684 7.725022 9.504871 4.790317 6.190371 21 C 4.713258 8.845091 10.879868 6.129883 7.223700 22 C 6.089364 10.072866 11.673016 7.018710 8.149684 23 C 6.786941 10.324706 11.238887 6.816291 8.185273 24 C 6.319335 9.390000 9.915089 5.643201 7.290892 25 C 5.003585 8.061721 8.977670 4.498714 6.243913 26 C 5.292419 2.384887 3.640049 2.372459 3.047821 27 C 6.452921 3.634227 2.356926 2.658208 3.700702 28 C 7.622212 4.079291 1.361521 4.041304 4.713520 29 C 7.881982 3.624454 2.361764 4.963997 5.189218 30 C 6.968639 2.347685 3.619575 4.816150 4.742815 31 C 5.647796 1.367349 4.073845 3.703983 3.708540 32 H 8.026272 6.955871 6.953342 4.927116 3.138024 33 H 6.769172 3.403372 5.135354 4.350116 2.139137 34 H 4.122140 4.822746 5.735536 0.976186 3.334630 35 H 2.836568 2.326417 6.281823 3.369789 4.118076 36 H 2.451646 7.309005 10.639077 6.059126 6.879714 37 H 4.436541 8.877013 11.428037 6.642695 7.487720 38 H 6.779846 10.945598 12.729192 8.044032 9.012151 39 H 7.142914 9.811111 9.734256 5.817087 7.599752 40 H 4.955115 7.420409 7.951888 3.632009 5.708180 41 H 6.590047 4.525399 2.587798 2.258527 3.821794 42 H 8.914646 4.508470 2.604737 6.005802 6.156180 43 H 7.412437 2.555436 4.516676 5.785357 5.467443 44 H 4.107470 2.373774 6.216874 3.376424 2.075041 45 H 3.491255 3.898597 6.787763 2.717497 2.048735 46 H 4.241583 4.650331 5.506272 2.711266 5.286050 47 H 3.488907 4.359174 6.617113 3.994283 6.002271 48 H 4.632458 3.428446 4.935574 3.416825 5.308105 6 7 8 9 10 6 N 0.000000 7 N 2.259799 0.000000 8 N 4.595581 6.563074 0.000000 9 N 9.432594 11.553625 7.643620 0.000000 10 C 1.321685 1.361959 5.893762 10.261152 0.000000 11 C 2.208501 1.324335 5.771738 11.564824 2.098734 12 C 2.456077 3.617890 3.438472 10.160503 3.497558 13 C 3.369890 4.471854 3.013318 10.077677 4.370839 14 C 4.681812 5.947973 2.487883 10.072517 5.804534 15 C 5.859068 7.026803 3.184338 10.378695 6.913717 16 C 4.793898 6.490858 1.303082 8.904299 6.066793 17 C 6.103125 8.092645 2.309201 7.764465 7.417281 18 C 5.381247 7.488359 1.384541 6.867079 6.691324 19 C 8.499524 10.668631 6.503963 1.156834 9.405903 20 C 5.819185 8.044278 2.472317 5.393791 7.055555 21 C 6.764106 9.012112 3.750348 4.828757 7.960203 22 C 7.510616 9.767473 4.895861 3.506282 8.610206 23 C 7.435261 9.656094 5.107623 2.585175 8.450150 24 C 6.585789 8.759016 4.262339 3.506625 7.601524 25 C 5.725906 7.914166 2.877795 4.830450 6.863133 26 C 4.091284 4.435045 4.467923 11.407737 4.735838 27 C 4.477152 4.582656 5.215256 11.556100 4.889210 28 C 5.552603 5.157558 6.559153 12.862292 5.728750 29 C 6.238778 5.590638 7.246901 13.968261 6.382763 30 C 5.968464 5.464490 6.734468 13.856896 6.264724 31 C 4.961316 4.902686 5.414965 12.645362 5.487057 32 H 2.101562 2.154658 6.529175 10.024651 1.079571 33 H 3.237611 2.146882 6.246094 12.481787 3.154787 34 H 3.407713 5.170518 1.943557 8.207259 4.557395 35 H 5.119544 6.143057 3.324136 10.963145 6.176968 36 H 6.952456 8.960957 3.352117 7.723985 8.248633 37 H 7.133618 9.337422 4.096514 5.627520 8.349913 38 H 8.350141 10.594972 5.852846 3.491582 9.421279 39 H 6.831201 8.899407 4.895704 3.492745 7.735382 40 H 5.278529 7.360752 2.527992 5.639058 6.392906 41 H 4.282879 4.673069 4.956459 10.742939 4.718297 42 H 7.182211 6.315876 8.315905 14.962794 7.204853 43 H 6.755457 6.114264 7.497480 14.776101 7.016515 44 H 3.263153 3.960219 4.122667 11.074204 4.123289 45 H 2.528570 4.191441 2.832274 9.330211 3.758721 46 H 5.817830 7.120710 3.012032 9.658361 6.864630 47 H 6.744669 7.995757 3.473134 10.549336 7.858237 48 H 6.193285 7.029827 4.192829 11.344471 7.108801 11 12 13 14 15 11 C 0.000000 12 C 2.537481 0.000000 13 C 3.421087 1.562181 0.000000 14 C 4.823955 2.552037 1.575359 0.000000 15 C 5.947117 3.942438 2.589778 1.542421 0.000000 16 C 5.494262 2.990188 2.541592 1.510797 2.495288 17 C 7.256636 4.813176 4.844405 3.930192 4.697574 18 C 6.773460 4.446609 4.313364 3.687644 4.367131 19 C 10.598172 9.086284 8.998805 8.947225 9.283860 20 C 7.534323 5.451948 5.337166 4.953363 5.496839 21 C 8.564836 6.528766 6.603198 6.175540 6.782033 22 C 9.467876 7.615459 7.672432 7.373930 7.898623 23 C 9.464164 7.792977 7.698315 7.571108 7.956413 24 C 8.544221 6.919528 6.648292 6.618501 6.900286 25 C 7.536711 5.705490 5.384940 5.253794 5.592267 26 C 3.348461 2.540199 1.532891 2.557992 3.015905 27 C 3.796772 3.608280 2.544386 3.646216 3.698932 28 C 4.457655 4.750774 3.816269 4.789487 4.674928 29 C 4.752164 5.125029 4.369671 5.152573 5.101113 30 C 4.394400 4.436406 3.865045 4.447820 4.626628 31 C 3.692504 3.149075 2.576594 3.151687 3.610039 32 H 3.141100 4.483196 5.303030 6.718613 7.785794 33 H 1.078604 2.874305 3.610359 4.882956 5.938525 34 H 4.497178 2.710633 1.945564 2.479950 3.092776 35 H 4.906752 2.727532 2.170819 1.090704 2.152166 36 H 8.157636 5.758577 5.896918 4.962562 5.696559 37 H 8.818283 6.699729 6.908092 6.350137 7.057425 38 H 10.321416 8.487722 8.639547 8.304571 8.869999 39 H 8.780219 7.357908 6.975070 7.086758 7.242968 40 H 6.950672 5.187266 4.650224 4.627803 4.836501 41 H 4.098878 3.845045 2.737613 3.888031 3.870694 42 H 5.583146 6.172103 5.451541 6.200866 6.059748 43 H 5.026350 5.118190 4.713041 5.120458 5.327006 44 H 2.730275 1.089075 2.194696 2.803817 4.223978 45 H 3.309196 1.088405 2.179305 2.740905 4.203459 46 H 6.181433 4.280875 2.836606 2.184258 1.090936 47 H 6.878632 4.720533 3.532811 2.171797 1.091695 48 H 5.920085 4.258240 2.852320 2.182423 1.091052 16 17 18 19 20 16 C 0.000000 17 C 2.442346 0.000000 18 C 2.237700 1.371215 0.000000 19 C 7.756884 6.621212 5.710248 0.000000 20 C 3.607409 2.539370 1.473355 4.236958 0.000000 21 C 4.740822 3.026963 2.508264 3.720207 1.405201 22 C 5.997026 4.408111 3.781432 2.454179 2.428884 23 C 6.344981 5.217792 4.281915 1.428340 2.808618 24 C 5.555827 4.957379 3.773895 2.453848 2.429177 25 C 4.169976 3.777280 2.495087 3.721341 1.404190 26 C 3.892543 6.283717 5.801534 10.357561 6.816049 27 C 4.896332 7.268360 6.587894 10.571492 7.407172 28 C 6.148204 8.559337 7.936376 11.898724 8.781209 29 C 6.612546 9.035964 8.599327 12.965342 9.595852 30 C 5.911332 8.272147 8.020325 12.802312 9.156040 31 C 4.572838 6.912851 6.673202 11.569942 7.834555 32 H 6.861792 8.025944 7.218653 9.258225 7.382817 33 H 5.760216 7.661191 7.304618 11.485520 8.208221 34 H 2.437385 4.202022 3.196534 7.150426 3.816487 35 H 2.116820 4.264702 4.338835 9.823966 5.713996 36 H 3.498034 1.078004 2.214602 6.620212 2.945153 37 H 4.854278 2.733495 2.735425 4.580751 2.164255 38 H 6.883024 5.064004 4.651227 2.677822 3.408924 39 H 6.191639 5.895860 4.640188 2.677840 3.409250 40 H 3.791835 4.056016 2.698756 4.590043 2.153277 41 H 4.911329 7.161823 6.305224 9.801301 6.936786 42 H 7.674190 10.100445 9.671889 13.976002 10.661131 43 H 6.558899 8.838628 8.726936 13.703190 9.938252 44 H 3.378918 5.136201 5.042116 9.982207 6.189890 45 H 2.579540 3.956934 3.605437 8.243875 4.573688 46 H 2.786411 4.828180 4.216586 8.600729 5.110364 47 H 2.698470 4.503175 4.407526 9.445741 5.591259 48 H 3.448814 5.728695 5.423298 10.265423 6.546079 21 22 23 24 25 21 C 0.000000 22 C 1.385659 0.000000 23 C 2.414589 1.404153 0.000000 24 C 2.790034 2.427362 1.402549 0.000000 25 C 2.415137 2.790218 2.414744 1.387349 0.000000 26 C 8.111449 9.154098 9.096994 7.967715 6.750563 27 C 8.759208 9.667269 9.410392 8.169307 7.080019 28 C 10.137526 11.045077 10.762043 9.498100 8.434104 29 C 10.919500 11.926244 11.766419 10.553861 9.408502 30 C 10.417089 11.524897 11.527607 10.407708 9.171421 31 C 9.069682 10.201651 10.266851 9.199683 7.930865 32 H 8.196387 8.689600 8.436230 7.643626 7.084892 33 H 9.267444 10.252336 10.302258 9.363681 8.278663 34 H 5.164834 6.060215 5.897893 4.762546 3.562920 35 H 6.826257 8.096876 8.424190 7.558674 6.180107 36 H 2.923789 4.251146 5.288545 5.306966 4.310047 37 H 1.082581 2.128591 3.388266 3.872451 3.403046 38 H 2.144531 1.082641 2.159328 3.408808 3.872848 39 H 3.872830 3.409155 2.157914 1.082797 2.146214 40 H 3.396579 3.871699 3.393222 2.138719 1.081489 41 H 8.303331 9.096957 8.710878 7.420412 6.432939 42 H 11.991947 12.987096 12.797313 11.563876 10.441262 43 H 11.155575 12.315713 12.399579 11.323397 10.054006 44 H 7.189179 8.356317 8.657471 7.852590 6.599236 45 H 5.552181 6.655206 6.934416 6.182194 4.977856 46 H 6.458019 7.446370 7.336423 6.188158 4.961577 47 H 6.773197 7.931370 8.103653 7.153121 5.845453 48 H 7.847934 8.951806 8.960076 7.851564 6.570423 26 27 28 29 30 26 C 0.000000 27 C 1.398781 0.000000 28 C 2.409013 1.384149 0.000000 29 C 2.836858 2.433259 1.384041 0.000000 30 C 2.450441 2.787901 2.376590 1.392298 0.000000 31 C 1.396152 2.376661 2.712372 2.395182 1.384481 32 H 5.711319 5.731150 6.543847 7.282235 7.266687 33 H 3.180468 3.725039 4.138681 4.128482 3.630767 34 H 3.209165 3.611705 4.992901 5.888657 5.653005 35 H 2.794713 4.078217 5.038047 5.108092 4.152031 36 H 7.332270 8.340442 9.626650 10.072601 9.263511 37 H 8.431244 9.219490 10.586760 11.258445 10.632764 38 H 10.139792 10.698105 12.079236 12.932925 12.486385 39 H 8.173940 8.190774 9.464313 10.610058 10.605664 40 H 5.912619 6.126854 7.458473 8.479933 8.333359 41 H 2.150618 1.080247 2.142737 3.403374 3.867954 42 H 3.918822 3.408535 2.149325 1.082137 2.163975 43 H 3.415736 3.869852 3.372792 2.162274 1.082455 44 H 2.782697 4.036355 4.983849 5.060399 4.125884 45 H 3.478063 4.498440 5.726950 6.171247 5.474234 46 H 3.352637 3.695134 4.751712 5.440249 5.212381 47 H 4.020805 4.761019 5.658325 5.963076 5.389019 48 H 2.682367 3.236589 3.954876 4.238766 3.823329 31 32 33 34 35 31 C 0.000000 32 H 6.526982 0.000000 33 H 3.116093 4.167550 0.000000 34 H 4.456717 5.204903 5.047775 0.000000 35 H 2.878091 7.161170 4.768604 3.481832 0.000000 36 H 7.905396 8.806775 8.568919 5.242414 5.202115 37 H 9.260875 8.644509 9.460198 5.703860 6.849273 38 H 11.146221 9.458176 11.111028 7.087789 8.965642 39 H 9.475556 7.697016 9.623078 5.034346 8.089700 40 H 7.151690 6.680933 7.654880 2.752959 5.637345 41 H 3.365780 5.423697 4.290657 3.168370 4.554674 42 H 3.387515 8.060345 4.895970 6.938975 6.114307 43 H 2.136474 8.036596 4.122083 6.576334 4.623070 44 H 2.874262 5.156215 2.704419 3.677898 2.532662 45 H 4.146052 4.606725 3.803128 2.593016 3.016365 46 H 4.247829 7.636662 6.319855 2.693572 3.065947 47 H 4.415247 8.730076 6.836245 3.901576 2.496048 48 H 3.041833 8.024187 5.750870 3.765595 2.478263 36 37 38 39 40 36 H 0.000000 37 H 2.282589 0.000000 38 H 4.699929 2.448643 0.000000 39 H 6.322750 4.955228 4.304626 0.000000 40 H 4.791080 4.301241 4.954332 2.464522 0.000000 41 H 8.235531 8.871775 10.148205 7.341533 5.436165 42 H 11.133600 12.337711 13.999632 11.578015 9.492756 43 H 9.781351 11.290317 13.247544 11.572477 9.256526 44 H 6.012656 7.220210 9.176094 8.352138 6.130472 45 H 4.849954 5.677149 7.485865 6.730823 4.629364 46 H 5.839963 6.888727 8.463163 6.417560 4.104097 47 H 5.395528 6.948705 8.847836 7.578782 5.215406 48 H 6.723731 8.126461 9.934449 8.117396 5.746506 41 42 43 44 45 41 H 0.000000 42 H 4.287079 0.000000 43 H 4.950034 2.519392 0.000000 44 H 4.512835 6.061382 4.606305 0.000000 45 H 4.566899 7.229655 6.131820 1.765153 0.000000 46 H 3.562998 6.386919 6.034234 4.794805 4.461403 47 H 4.951459 6.871773 5.952882 4.884372 4.839900 48 H 3.622227 5.130720 4.501995 4.412732 4.755687 46 47 48 46 H 0.000000 47 H 1.770509 0.000000 48 H 1.772631 1.766916 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): 0.2257060 0.0705637 0.0648364 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7462574877 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= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.09D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2764 2748. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2997 2773. Error on total polarization charges = 0.02228 SCF Done: E(RB3LYP) = -1795.87171756 A.U. after 14 cycles NFock= 14 Conv=0.94D-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 0.11812152D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2764 2748. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2997 2773. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 136 NMult 130 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7710 1.1846 -1.5506 6.9440 0.6906 2 -0.2176 -0.1605 0.5815 0.4113 0.0454 3 -0.2816 0.3205 -0.5663 0.5027 0.0558 4 -0.0018 -0.3595 0.5882 0.4752 0.0556 5 0.2224 -0.2280 0.3694 0.2379 0.0284 6 0.1277 -0.2738 0.6973 0.5776 0.0711 7 0.1790 -0.1235 0.0489 0.0497 0.0061 8 -0.1866 0.2006 -0.1913 0.1117 0.0140 9 0.3440 -0.2489 0.1663 0.2079 0.0263 10 0.1790 -0.2018 -0.0676 0.0773 0.0099 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2642 -0.1763 0.2309 0.1542 0.6892 2 0.0367 0.0266 -0.0963 0.0113 0.0456 3 0.0467 -0.0532 0.0943 0.0139 0.0557 4 0.0012 0.0633 -0.1041 0.0148 0.0564 5 -0.0398 0.0408 -0.0664 0.0077 0.0285 6 -0.0241 0.0507 -0.1296 0.0200 0.0720 7 -0.0328 0.0226 -0.0087 0.0017 0.0060 8 0.0351 -0.0381 0.0365 0.0040 0.0143 9 -0.0651 0.0476 -0.0313 0.0075 0.0263 10 -0.0349 0.0382 0.0135 0.0029 0.0099 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6619 4.3041 -3.1382 2 -1.8475 -0.1112 -0.6890 3 2.0389 0.9559 -0.5106 4 -2.5656 -0.8205 -0.3145 5 -1.4676 -0.7570 0.4658 6 -2.3760 -0.1022 0.5013 7 -0.4832 -0.9776 0.2726 8 0.9517 0.4333 -0.6022 9 -1.3715 -1.2587 0.5216 10 -0.4910 -1.2099 0.2076 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0581 -4.3151 7.5620 2.9388 4.7802 -0.1457 2 -0.2515 0.8549 -2.2195 0.6178 0.5160 -1.1017 3 0.1399 -1.3923 2.6245 0.4262 0.9142 0.4479 4 -0.6764 1.8667 -1.3552 0.4079 -0.0912 -1.0050 5 -0.1257 1.0428 -1.8912 -0.3667 -0.7817 -0.2302 6 -0.0059 1.6219 -2.0610 -0.4735 -0.2299 -1.8498 7 -0.1870 0.3751 -1.2368 -0.0477 -0.8582 0.8232 8 0.1537 -1.2995 0.0833 0.5032 0.2286 0.4665 9 -0.2723 1.1849 -0.7644 -0.7013 -1.1771 0.3547 10 -0.0290 0.9798 0.0413 -0.1728 -0.8333 0.9499 <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 89.7557 128.4677 -157.8204 20.1343 89.76 2 -20.9782 37.6065 -35.4559 -6.2759 91.20 3 -21.6173 59.2190 -53.2758 -5.2247 90.78 4 -112.6609 142.6774 -120.2269 -30.0701 93.88 5 -10.9946 24.2843 -26.7729 -4.4944 91.30 6 5.4822 -47.2090 -7.9843 -16.5703 92.17 7 -8.8762 -26.5998 2.7421 -10.9113 100.79 8 -21.4857 17.6370 -15.4324 -6.4270 93.84 9 3.2534 52.0074 -6.5800 16.2269 85.53 10 -25.5373 -19.9093 -51.0520 -32.1662 111.84 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 7090.7826 -3605.4919 -3441.1375 14.7177 2 -284.2479 -12.6216 283.3492 -4.5068 3 405.9489 -216.6293 -204.4738 -5.0514 4 -3.2376 -208.5871 130.8136 -27.0037 5 230.8369 -122.0468 -121.6892 -4.2997 6 214.5945 -19.7976 -247.2072 -17.4701 7 61.1545 -85.3583 -9.4173 -11.2070 8 125.6219 -61.4680 -81.4742 -5.7735 9 333.6278 -221.5217 -61.3383 16.9226 10 62.1506 -172.6564 9.9220 -33.5279 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4680 -0.2088 -0.3581 1.0348 0.6899 2 -0.0080 -0.0043 -0.0560 0.0682 0.0455 3 -0.0132 -0.0170 -0.0534 0.0836 0.0557 4 -0.0000 -0.0228 -0.0612 0.0840 0.0560 5 -0.0088 -0.0093 -0.0245 0.0427 0.0284 6 -0.0031 -0.0139 -0.0904 0.1074 0.0716 7 -0.0059 -0.0028 -0.0004 0.0091 0.0061 8 -0.0065 -0.0076 -0.0070 0.0212 0.0141 9 -0.0224 -0.0118 -0.0052 0.0395 0.0263 10 -0.0062 -0.0077 -0.0009 0.0149 0.0099 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0594 eV 305.43 nm f=0.6906 =0.000 113 -> 114 0.69884 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72253881 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 4.5032 eV 275.33 nm f=0.0454 =0.000 109 -> 114 0.35302 112 -> 114 0.15496 113 -> 115 0.52752 113 -> 116 -0.15352 113 -> 117 0.17847 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5274 eV 273.85 nm f=0.0558 =0.000 112 -> 114 0.68349 113 -> 115 -0.13105 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7753 eV 259.64 nm f=0.0556 =0.000 109 -> 114 -0.40349 113 -> 115 0.41703 113 -> 116 0.13225 113 -> 117 -0.32925 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8719 eV 254.49 nm f=0.0284 =0.000 111 -> 114 0.69676 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0250 eV 246.73 nm f=0.0711 =0.000 106 -> 114 -0.12343 109 -> 114 0.10091 110 -> 114 0.33575 110 -> 118 0.16233 112 -> 115 -0.29169 112 -> 116 -0.27952 113 -> 116 0.36352 113 -> 117 0.12596 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0476 eV 245.63 nm f=0.0061 =0.000 106 -> 114 -0.18270 110 -> 114 0.55895 110 -> 118 -0.10670 112 -> 115 0.12398 112 -> 116 0.19598 113 -> 116 -0.25827 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1089 eV 242.68 nm f=0.0140 =0.000 110 -> 118 -0.13437 112 -> 115 0.39201 112 -> 116 0.23717 113 -> 116 0.48721 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1605 eV 240.26 nm f=0.0263 =0.000 103 -> 114 0.10955 106 -> 114 0.57940 106 -> 115 0.12703 107 -> 114 0.15423 109 -> 114 -0.11144 110 -> 114 0.22269 113 -> 117 0.13679 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2441 eV 236.43 nm f=0.0099 =0.000 107 -> 114 0.11566 108 -> 114 -0.12250 109 -> 114 -0.13784 110 -> 118 -0.12785 111 -> 115 0.12042 112 -> 115 -0.37217 112 -> 116 0.39183 112 -> 117 0.12471 113 -> 117 0.22851 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90365 -24.70875 -24.70191 -19.13419 -14.41271 Alpha occ. eigenvalues -- -14.34945 -14.33918 -14.32749 -14.31843 -10.27632 Alpha occ. eigenvalues -- -10.27242 -10.27201 -10.26172 -10.24746 -10.23497 Alpha occ. eigenvalues -- -10.23171 -10.22920 -10.22877 -10.22763 -10.22071 Alpha occ. eigenvalues -- -10.21724 -10.21453 -10.21369 -10.20622 -10.20584 Alpha occ. eigenvalues -- -10.20163 -10.20008 -10.19898 -10.19732 -10.19638 Alpha occ. eigenvalues -- -10.17284 -7.98882 -5.95152 -5.94792 -5.94532 Alpha occ. eigenvalues -- -1.24372 -1.23712 -1.09214 -1.04845 -0.99182 Alpha occ. eigenvalues -- -0.92988 -0.91837 -0.89233 -0.89108 -0.85806 Alpha occ. eigenvalues -- -0.83615 -0.82143 -0.81212 -0.78956 -0.77726 Alpha occ. eigenvalues -- -0.77099 -0.75393 -0.74227 -0.68728 -0.67302 Alpha occ. eigenvalues -- -0.65686 -0.64766 -0.63993 -0.63929 -0.62005 Alpha occ. eigenvalues -- -0.60879 -0.60330 -0.57447 -0.57287 -0.55870 Alpha occ. eigenvalues -- -0.55211 -0.54912 -0.53439 -0.52930 -0.51040 Alpha occ. eigenvalues -- -0.50252 -0.49379 -0.49253 -0.48440 -0.48047 Alpha occ. eigenvalues -- -0.47460 -0.47141 -0.46240 -0.45577 -0.45488 Alpha occ. eigenvalues -- -0.44814 -0.44583 -0.44405 -0.44010 -0.43686 Alpha occ. eigenvalues -- -0.42991 -0.41926 -0.41594 -0.41481 -0.40289 Alpha occ. eigenvalues -- -0.39735 -0.39155 -0.39044 -0.38411 -0.38041 Alpha occ. eigenvalues -- -0.37562 -0.37361 -0.36660 -0.36540 -0.35485 Alpha occ. eigenvalues -- -0.35147 -0.34784 -0.31495 -0.31083 -0.30361 Alpha occ. eigenvalues -- -0.30010 -0.29893 -0.29718 -0.28380 -0.28055 Alpha occ. eigenvalues -- -0.27579 -0.26060 -0.24410 Alpha virt. eigenvalues -- -0.08148 -0.05209 -0.04237 -0.03358 -0.02421 Alpha virt. eigenvalues -- -0.01800 -0.01437 -0.00909 -0.00082 0.00357 Alpha virt. eigenvalues -- 0.00708 0.00764 0.00947 0.01172 0.01362 Alpha virt. eigenvalues -- 0.02045 0.02219 0.02303 0.02553 0.02707 Alpha virt. eigenvalues -- 0.02986 0.03411 0.03974 0.04196 0.04436 Alpha virt. eigenvalues -- 0.05031 0.05141 0.05302 0.05528 0.06012 Alpha virt. eigenvalues -- 0.06144 0.06341 0.06932 0.07138 0.07213 Alpha virt. eigenvalues -- 0.07639 0.07863 0.08098 0.08209 0.08738 Alpha virt. eigenvalues -- 0.08975 0.09081 0.09668 0.09783 0.09935 Alpha virt. eigenvalues -- 0.10205 0.10294 0.10493 0.10636 0.10849 Alpha virt. eigenvalues -- 0.11063 0.11393 0.11563 0.11766 0.11971 Alpha virt. eigenvalues -- 0.12066 0.12350 0.12451 0.12548 0.12739 Alpha virt. eigenvalues -- 0.12842 0.13045 0.13174 0.13241 0.13472 Alpha virt. eigenvalues -- 0.13781 0.13975 0.14152 0.14319 0.14684 Alpha virt. eigenvalues -- 0.14721 0.14908 0.15240 0.15409 0.15623 Alpha virt. eigenvalues -- 0.15779 0.15956 0.16045 0.16377 0.16594 Alpha virt. eigenvalues -- 0.16958 0.17088 0.17174 0.17456 0.17785 Alpha virt. eigenvalues -- 0.18013 0.18230 0.18373 0.18554 0.18719 Alpha virt. eigenvalues -- 0.18861 0.19213 0.19408 0.19476 0.19954 Alpha virt. eigenvalues -- 0.20255 0.20354 0.20417 0.20790 0.20819 Alpha virt. eigenvalues -- 0.21573 0.21672 0.21935 0.22149 0.22186 Alpha virt. eigenvalues -- 0.22695 0.22823 0.22993 0.23237 0.23383 Alpha virt. eigenvalues -- 0.23798 0.24090 0.24167 0.24380 0.24523 Alpha virt. eigenvalues -- 0.24555 0.24822 0.25106 0.25154 0.25720 Alpha virt. eigenvalues -- 0.25829 0.25870 0.25935 0.26318 0.26427 Alpha virt. eigenvalues -- 0.26682 0.26769 0.27090 0.27208 0.27271 Alpha virt. eigenvalues -- 0.27613 0.27687 0.27919 0.28317 0.28490 Alpha virt. eigenvalues -- 0.28715 0.29007 0.29156 0.29197 0.29657 Alpha virt. eigenvalues -- 0.29949 0.30138 0.30291 0.30706 0.30912 Alpha virt. eigenvalues -- 0.30991 0.31207 0.31344 0.31659 0.32124 Alpha virt. eigenvalues -- 0.32524 0.32740 0.32988 0.33117 0.33232 Alpha virt. eigenvalues -- 0.33479 0.33882 0.34156 0.34676 0.34771 Alpha virt. eigenvalues -- 0.35077 0.35227 0.35782 0.35926 0.36166 Alpha virt. eigenvalues -- 0.36788 0.37341 0.37510 0.37829 0.38083 Alpha virt. eigenvalues -- 0.38262 0.38578 0.39157 0.39258 0.39524 Alpha virt. eigenvalues -- 0.39803 0.40095 0.40387 0.40577 0.40927 Alpha virt. eigenvalues -- 0.41021 0.41149 0.41658 0.41869 0.42180 Alpha virt. eigenvalues -- 0.42948 0.43130 0.43401 0.43739 0.43996 Alpha virt. eigenvalues -- 0.44326 0.44435 0.44722 0.45419 0.45680 Alpha virt. eigenvalues -- 0.46090 0.46274 0.46514 0.46666 0.46881 Alpha virt. eigenvalues -- 0.47206 0.47586 0.48059 0.48201 0.48362 Alpha virt. eigenvalues -- 0.49082 0.49202 0.49344 0.50166 0.50407 Alpha virt. eigenvalues -- 0.50718 0.50779 0.51093 0.51444 0.52042 Alpha virt. eigenvalues -- 0.52410 0.52775 0.53035 0.53598 0.54074 Alpha virt. eigenvalues -- 0.54278 0.54571 0.54878 0.55329 0.55450 Alpha virt. eigenvalues -- 0.55685 0.55841 0.56950 0.57054 0.57355 Alpha virt. eigenvalues -- 0.57692 0.58438 0.58608 0.58689 0.59144 Alpha virt. eigenvalues -- 0.59392 0.59661 0.59878 0.60422 0.60758 Alpha virt. eigenvalues -- 0.61116 0.61401 0.61730 0.62170 0.62489 Alpha virt. eigenvalues -- 0.62779 0.62981 0.63468 0.64003 0.64095 Alpha virt. eigenvalues -- 0.64384 0.64752 0.65188 0.65453 0.65686 Alpha virt. eigenvalues -- 0.66082 0.66221 0.66527 0.66775 0.67203 Alpha virt. eigenvalues -- 0.67486 0.67959 0.68437 0.68572 0.68846 Alpha virt. eigenvalues -- 0.69031 0.69631 0.69855 0.70177 0.70888 Alpha virt. eigenvalues -- 0.71218 0.71866 0.71904 0.72318 0.72748 Alpha virt. eigenvalues -- 0.72958 0.73050 0.73244 0.73615 0.73694 Alpha virt. eigenvalues -- 0.74175 0.74463 0.74959 0.75195 0.75600 Alpha virt. eigenvalues -- 0.75954 0.76108 0.76693 0.76955 0.77154 Alpha virt. eigenvalues -- 0.77363 0.77559 0.77899 0.78217 0.78526 Alpha virt. eigenvalues -- 0.78963 0.79293 0.79780 0.80238 0.80384 Alpha virt. eigenvalues -- 0.80491 0.81244 0.81515 0.81926 0.82171 Alpha virt. eigenvalues -- 0.82412 0.82530 0.82929 0.83077 0.83567 Alpha virt. eigenvalues -- 0.84166 0.84464 0.85053 0.85518 0.85914 Alpha virt. eigenvalues -- 0.86106 0.86380 0.86650 0.86963 0.87381 Alpha virt. eigenvalues -- 0.87614 0.87982 0.88097 0.88263 0.88626 Alpha virt. eigenvalues -- 0.88862 0.89238 0.89518 0.89830 0.90300 Alpha virt. eigenvalues -- 0.90469 0.91058 0.91431 0.91785 0.92131 Alpha virt. eigenvalues -- 0.92233 0.92720 0.92904 0.93441 0.93582 Alpha virt. eigenvalues -- 0.94291 0.94408 0.94692 0.95046 0.95497 Alpha virt. eigenvalues -- 0.95623 0.95982 0.96554 0.97148 0.97298 Alpha virt. eigenvalues -- 0.97816 0.98160 0.98356 0.99029 0.99257 Alpha virt. eigenvalues -- 0.99653 0.99892 0.99937 1.00848 1.01383 Alpha virt. eigenvalues -- 1.01589 1.01821 1.01942 1.02779 1.03104 Alpha virt. eigenvalues -- 1.03237 1.04086 1.04444 1.04685 1.05109 Alpha virt. eigenvalues -- 1.05753 1.06109 1.06582 1.07105 1.07512 Alpha virt. eigenvalues -- 1.08000 1.08507 1.09068 1.09491 1.09867 Alpha virt. eigenvalues -- 1.10436 1.10700 1.11001 1.11199 1.11979 Alpha virt. eigenvalues -- 1.12485 1.13354 1.14338 1.14388 1.15107 Alpha virt. eigenvalues -- 1.15591 1.16391 1.16564 1.17378 1.17467 Alpha virt. eigenvalues -- 1.18000 1.18205 1.19195 1.19429 1.19479 Alpha virt. eigenvalues -- 1.20539 1.20670 1.21593 1.22157 1.22179 Alpha virt. eigenvalues -- 1.22540 1.23399 1.23849 1.24501 1.25049 Alpha virt. eigenvalues -- 1.25600 1.26026 1.26257 1.26896 1.27512 Alpha virt. eigenvalues -- 1.28232 1.28966 1.29301 1.30097 1.30395 Alpha virt. eigenvalues -- 1.30996 1.31825 1.31990 1.32966 1.33290 Alpha virt. eigenvalues -- 1.33828 1.34396 1.34532 1.35473 1.36027 Alpha virt. eigenvalues -- 1.36675 1.37456 1.38063 1.38548 1.39034 Alpha virt. eigenvalues -- 1.39643 1.40490 1.40727 1.41268 1.41732 Alpha virt. eigenvalues -- 1.42049 1.42823 1.42945 1.43366 1.43886 Alpha virt. eigenvalues -- 1.44150 1.44637 1.45040 1.45373 1.46561 Alpha virt. eigenvalues -- 1.46941 1.47495 1.48319 1.48703 1.49573 Alpha virt. eigenvalues -- 1.49906 1.50518 1.50960 1.51445 1.52246 Alpha virt. eigenvalues -- 1.52530 1.52903 1.53746 1.55078 1.55414 Alpha virt. eigenvalues -- 1.56009 1.56306 1.56808 1.57868 1.58342 Alpha virt. eigenvalues -- 1.59576 1.59899 1.60441 1.61150 1.62423 Alpha virt. eigenvalues -- 1.63108 1.64150 1.66061 1.66433 1.66459 Alpha virt. eigenvalues -- 1.67347 1.67675 1.67813 1.69736 1.70357 Alpha virt. eigenvalues -- 1.70582 1.71843 1.71932 1.72946 1.73443 Alpha virt. eigenvalues -- 1.75092 1.75731 1.76820 1.77129 1.78421 Alpha virt. eigenvalues -- 1.79102 1.79476 1.79993 1.81125 1.81558 Alpha virt. eigenvalues -- 1.82803 1.83710 1.84499 1.84926 1.85898 Alpha virt. eigenvalues -- 1.86652 1.87287 1.87608 1.88305 1.89328 Alpha virt. eigenvalues -- 1.89692 1.90109 1.92129 1.93173 1.94468 Alpha virt. eigenvalues -- 1.95388 1.96377 1.96975 1.97870 1.98733 Alpha virt. eigenvalues -- 1.99101 2.00480 2.00842 2.01787 2.03145 Alpha virt. eigenvalues -- 2.04046 2.04315 2.04960 2.05343 2.06171 Alpha virt. eigenvalues -- 2.06800 2.07641 2.08356 2.09065 2.09980 Alpha virt. eigenvalues -- 2.10464 2.11569 2.13201 2.14697 2.15480 Alpha virt. eigenvalues -- 2.16022 2.17222 2.17406 2.18392 2.19183 Alpha virt. eigenvalues -- 2.20126 2.22659 2.23934 2.24875 2.25744 Alpha virt. eigenvalues -- 2.27057 2.28013 2.29086 2.29843 2.30297 Alpha virt. eigenvalues -- 2.31624 2.33184 2.34429 2.35629 2.35870 Alpha virt. eigenvalues -- 2.37078 2.37987 2.38919 2.40193 2.40541 Alpha virt. eigenvalues -- 2.42655 2.43358 2.44980 2.45429 2.45883 Alpha virt. eigenvalues -- 2.47330 2.48191 2.48528 2.49761 2.51745 Alpha virt. eigenvalues -- 2.52150 2.52954 2.53196 2.54197 2.55105 Alpha virt. eigenvalues -- 2.56539 2.57653 2.59404 2.60026 2.61213 Alpha virt. eigenvalues -- 2.62130 2.63906 2.64907 2.65606 2.66287 Alpha virt. eigenvalues -- 2.67577 2.70332 2.71369 2.72946 2.75433 Alpha virt. eigenvalues -- 2.75710 2.76797 2.79093 2.80367 2.81871 Alpha virt. eigenvalues -- 2.83016 2.83450 2.86206 2.87055 2.87389 Alpha virt. eigenvalues -- 2.87555 2.88264 2.88977 2.89521 2.90328 Alpha virt. eigenvalues -- 2.91434 2.91986 2.92681 2.94276 2.94427 Alpha virt. eigenvalues -- 2.94707 2.95025 2.95363 2.96617 2.96965 Alpha virt. eigenvalues -- 2.99573 3.00014 3.01747 3.02368 3.02652 Alpha virt. eigenvalues -- 3.05785 3.06377 3.07541 3.08495 3.09853 Alpha virt. eigenvalues -- 3.09959 3.10772 3.12484 3.12691 3.13557 Alpha virt. eigenvalues -- 3.13715 3.14716 3.15258 3.16804 3.17013 Alpha virt. eigenvalues -- 3.17212 3.18192 3.20112 3.21237 3.22672 Alpha virt. eigenvalues -- 3.23309 3.24209 3.25901 3.26158 3.26960 Alpha virt. eigenvalues -- 3.27734 3.28710 3.29140 3.30047 3.30476 Alpha virt. eigenvalues -- 3.31447 3.31866 3.32633 3.33661 3.34269 Alpha virt. eigenvalues -- 3.34910 3.35128 3.35897 3.36891 3.38232 Alpha virt. eigenvalues -- 3.38854 3.38875 3.39615 3.40145 3.40895 Alpha virt. eigenvalues -- 3.41418 3.41633 3.42299 3.42813 3.43681 Alpha virt. eigenvalues -- 3.44089 3.44402 3.45200 3.46061 3.46489 Alpha virt. eigenvalues -- 3.46997 3.47149 3.47749 3.48219 3.48946 Alpha virt. eigenvalues -- 3.49324 3.50756 3.51344 3.51653 3.52518 Alpha virt. eigenvalues -- 3.53008 3.53650 3.55087 3.55397 3.55924 Alpha virt. eigenvalues -- 3.57033 3.57396 3.57877 3.58283 3.58626 Alpha virt. eigenvalues -- 3.59677 3.59761 3.60394 3.60645 3.60893 Alpha virt. eigenvalues -- 3.62196 3.62822 3.63395 3.63720 3.64361 Alpha virt. eigenvalues -- 3.64738 3.64990 3.65339 3.66710 3.66886 Alpha virt. eigenvalues -- 3.67548 3.68034 3.68385 3.69019 3.69698 Alpha virt. eigenvalues -- 3.70619 3.70920 3.70968 3.71573 3.73186 Alpha virt. eigenvalues -- 3.73397 3.74663 3.75492 3.76001 3.76659 Alpha virt. eigenvalues -- 3.76935 3.77717 3.78367 3.79167 3.80015 Alpha virt. eigenvalues -- 3.80603 3.81657 3.82781 3.82970 3.84084 Alpha virt. eigenvalues -- 3.84640 3.85910 3.86717 3.86927 3.87672 Alpha virt. eigenvalues -- 3.88332 3.88687 3.90633 3.91059 3.91911 Alpha virt. eigenvalues -- 3.92177 3.93621 3.96146 3.96391 3.97169 Alpha virt. eigenvalues -- 3.99336 4.00467 4.00721 4.01560 4.03218 Alpha virt. eigenvalues -- 4.04130 4.04821 4.06535 4.06594 4.06774 Alpha virt. eigenvalues -- 4.07301 4.07485 4.08483 4.09675 4.10724 Alpha virt. eigenvalues -- 4.11572 4.13068 4.15059 4.15598 4.16009 Alpha virt. eigenvalues -- 4.18371 4.19167 4.19814 4.20876 4.22546 Alpha virt. eigenvalues -- 4.24315 4.24775 4.28540 4.31285 4.31719 Alpha virt. eigenvalues -- 4.35329 4.38439 4.39694 4.43083 4.48881 Alpha virt. eigenvalues -- 4.49803 4.51180 4.53985 4.56350 4.58064 Alpha virt. eigenvalues -- 4.62780 4.67479 4.68348 4.73300 4.79387 Alpha virt. eigenvalues -- 4.80629 4.80937 4.81228 4.83432 4.86353 Alpha virt. eigenvalues -- 4.88205 4.94970 4.97826 5.00610 5.02496 Alpha virt. eigenvalues -- 5.04337 5.04728 5.07337 5.09553 5.10420 Alpha virt. eigenvalues -- 5.11334 5.11481 5.14390 5.16534 5.18446 Alpha virt. eigenvalues -- 5.20211 5.21686 5.25252 5.27692 5.28440 Alpha virt. eigenvalues -- 5.30784 5.33916 5.36056 5.40039 5.45772 Alpha virt. eigenvalues -- 5.51974 5.52449 5.58469 5.62501 5.66839 Alpha virt. eigenvalues -- 5.75814 5.78121 5.93668 5.94956 6.35875 Alpha virt. eigenvalues -- 6.43572 6.50445 6.61892 6.75159 6.82653 Alpha virt. eigenvalues -- 6.98953 7.10716 7.15561 7.27756 7.51407 Alpha virt. eigenvalues -- 8.15775 8.25717 8.26512 8.27119 8.29052 Alpha virt. eigenvalues -- 8.30159 8.34770 8.35428 8.35745 8.37340 Alpha virt. eigenvalues -- 8.39978 8.41091 8.42143 8.42617 8.43545 Alpha virt. eigenvalues -- 8.46526 8.48919 8.49122 8.49968 8.51392 Alpha virt. eigenvalues -- 8.51989 8.52668 8.52876 8.54575 8.55395 Alpha virt. eigenvalues -- 8.56401 8.57509 8.58064 8.59416 8.61662 Alpha virt. eigenvalues -- 8.65906 8.66496 8.67320 8.69197 8.69793 Alpha virt. eigenvalues -- 8.70712 8.70971 8.73334 8.75708 8.76209 Alpha virt. eigenvalues -- 8.76648 8.78064 8.78676 8.80205 8.83377 Alpha virt. eigenvalues -- 8.84365 8.85515 8.87522 8.89675 8.90439 Alpha virt. eigenvalues -- 8.94091 8.97491 9.07483 9.14372 9.18146 Alpha virt. eigenvalues -- 9.20621 9.24483 9.27477 9.49589 9.57445 Alpha virt. eigenvalues -- 9.75150 9.79752 17.34821 17.74450 17.85513 Alpha virt. eigenvalues -- 23.71267 23.72174 23.86759 23.90031 23.97858 Alpha virt. eigenvalues -- 24.00584 24.02329 24.02592 24.03507 24.05714 Alpha virt. eigenvalues -- 24.06832 24.07386 24.09080 24.10307 24.13985 Alpha virt. eigenvalues -- 24.17129 24.17526 24.19858 24.20187 24.24680 Alpha virt. eigenvalues -- 24.26151 24.28469 35.60823 35.61688 35.72622 Alpha virt. eigenvalues -- 35.75590 35.88376 50.17168 66.86508 66.90552 Alpha virt. eigenvalues -- 189.38000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 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0.003485 -0.000939 -0.001082 -0.039197 0.003625 34 H -0.004061 -0.002143 0.000800 0.099210 -0.070541 0.083209 35 H -0.148217 0.018609 0.000145 -0.016014 0.001064 -0.007202 36 H -0.193299 -0.000025 -0.000000 -0.000369 -0.000609 0.000524 37 H 0.010373 0.000001 0.000000 -0.000026 0.000136 -0.000117 38 H 0.000525 -0.000000 0.000000 0.000021 0.000003 0.000003 39 H 0.000196 0.000000 -0.000000 -0.000124 -0.000046 0.000251 40 H 0.004245 0.000039 -0.000014 0.001267 0.003613 -0.007159 41 H 0.000110 -0.001624 -0.021831 -0.001155 0.012162 -0.013968 42 H 0.000037 -0.001615 -0.013054 -0.000372 0.000001 -0.000143 43 H 0.000912 -0.023321 -0.001619 0.000150 -0.001609 0.000224 44 H 0.003644 0.000284 -0.000121 0.000171 0.023372 -0.021255 45 H -0.073429 -0.002042 0.000049 0.001706 -0.081741 0.041037 46 H -0.011496 -0.001363 0.000753 -0.012877 -0.001460 0.001016 47 H 0.007608 0.000999 -0.000199 0.001332 -0.000119 0.000414 48 H 0.006057 0.002989 -0.001178 0.002456 0.000560 -0.001761 7 8 9 10 11 12 1 S 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-0.000019 -0.003225 0.007344 -0.090689 18 C 0.000717 -0.207500 -0.003107 0.002430 -0.014562 -0.110720 19 C -0.000002 0.000324 -0.150216 -0.000101 0.000054 0.000769 20 C 0.000076 -0.198801 0.022851 -0.000740 -0.000435 0.009951 21 C -0.000048 -0.074577 0.001195 -0.000479 0.000215 -0.011336 22 C -0.000002 -0.023240 -0.042269 -0.000034 0.000051 0.002164 23 C -0.000005 0.018552 0.519276 -0.000141 0.000109 0.003353 24 C -0.000041 0.056922 -0.022973 -0.000403 0.001204 -0.002245 25 C 0.000008 0.128947 0.004148 0.001743 0.000046 0.023958 26 C -0.017883 0.034031 -0.000002 0.038208 0.184396 -1.310453 27 C -0.013941 -0.015488 0.000000 0.024244 0.026663 -1.063463 28 C 0.018097 -0.002284 0.000000 0.015455 -0.120821 0.241133 29 C -0.007943 0.000721 -0.000000 0.001198 0.060556 -0.243279 30 C 0.000757 -0.003809 0.000000 -0.004221 -0.005003 -0.386598 31 C -0.007264 0.002585 -0.000000 -0.005856 0.018033 -0.691706 32 H -0.019697 0.000136 0.000000 0.407057 -0.024569 0.038189 33 H -0.001468 -0.000224 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0.003644 -0.073429 -0.011496 0.007608 0.006057 2 F -0.023321 0.000284 -0.002042 -0.001363 0.000999 0.002989 3 F -0.001619 -0.000121 0.000049 0.000753 -0.000199 -0.001178 4 O 0.000150 0.000171 0.001706 -0.012877 0.001332 0.002456 5 N -0.001609 0.023372 -0.081741 -0.001460 -0.000119 0.000560 6 N 0.000224 -0.021255 0.041037 0.001016 0.000414 -0.001761 7 N 0.000132 -0.004115 0.003344 -0.000072 0.000046 0.000213 8 N -0.000080 0.013023 -0.034738 -0.008557 0.010454 0.004465 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000144 0.004303 -0.027008 -0.001194 0.000334 0.000657 11 C 0.000741 0.040026 0.019403 0.003765 -0.000671 -0.006959 12 C 0.006059 0.403355 0.230966 -0.007998 -0.023943 0.018096 13 C 0.012045 -0.112315 -0.056228 -0.011147 -0.011525 -0.000495 14 C -0.001674 0.021214 0.071723 0.029412 -0.079181 -0.108142 15 C 0.003866 0.007809 -0.076999 0.301527 0.508577 0.483808 16 C -0.002600 -0.014876 0.195876 0.035104 0.009026 -0.063502 17 C -0.000029 -0.008958 0.050769 -0.002826 0.012485 -0.012087 18 C -0.000507 0.002503 -0.085253 -0.017574 -0.038708 0.004899 19 C 0.000000 0.000039 0.001562 0.000150 -0.000032 -0.000018 20 C -0.000012 -0.000565 0.001136 -0.001675 -0.003010 0.001942 21 C -0.000011 -0.001048 0.001420 0.002422 -0.002124 -0.000029 22 C -0.000000 -0.000168 -0.001605 0.000515 -0.000215 0.000080 23 C 0.000001 -0.000066 0.004823 0.001249 -0.000361 -0.000160 24 C 0.000006 0.000305 0.007204 0.000640 0.001411 -0.001301 25 C 0.000024 0.000088 -0.003222 0.006013 0.001421 -0.001338 26 C -0.007126 0.024626 -0.070832 0.029760 0.015306 0.006875 27 C 0.005649 -0.014613 0.016341 0.012337 -0.006069 0.021963 28 C -0.013625 -0.004284 0.002916 -0.006421 -0.008303 -0.000912 29 C -0.104127 0.007378 -0.001181 -0.002077 0.002800 0.006279 30 C 0.396702 0.021753 -0.002298 0.002029 0.003434 0.011403 31 C -0.000905 0.017556 -0.018900 -0.004083 0.013681 0.039307 32 H -0.000033 0.001657 -0.004569 -0.000110 0.000020 0.000020 33 H -0.000468 -0.021455 0.017928 0.000169 -0.000278 -0.000450 34 H 0.000174 -0.009986 0.027039 0.010631 -0.001010 -0.004721 35 H -0.005809 -0.032930 0.019683 0.006546 -0.036620 -0.016430 36 H -0.000003 -0.000954 -0.001334 -0.000751 0.001111 -0.000438 37 H -0.000000 0.000213 0.000771 0.000407 -0.000341 0.000019 38 H 0.000000 -0.000008 -0.000167 -0.000041 0.000033 -0.000000 39 H -0.000000 -0.000008 -0.000016 0.000214 -0.000033 -0.000017 40 H -0.000001 0.001087 -0.004520 -0.006514 0.001775 0.000964 41 H 0.001621 0.001457 -0.005732 -0.001804 0.000093 -0.000248 42 H 0.004293 0.000005 -0.000262 -0.000192 0.000104 -0.000544 43 H 0.662119 -0.002433 0.000714 0.000302 0.000202 -0.001673 44 H -0.002433 0.732264 -0.106143 -0.003483 0.001834 0.003512 45 H 0.000714 -0.106143 0.809959 0.009973 -0.005914 -0.006160 46 H 0.000302 -0.003483 0.009973 0.654254 -0.022805 -0.035161 47 H 0.000202 0.001834 -0.005914 -0.022805 0.608978 -0.003854 48 H -0.001673 0.003512 -0.006160 -0.035161 -0.003854 0.618771 Mulliken charges: 1 1 S -0.682415 2 F -0.321137 3 F -0.336818 4 O -0.546927 5 N 0.354434 6 N -0.383621 7 N -0.456103 8 N -0.171704 9 N -0.301360 10 C 0.323209 11 C 0.257577 12 C -0.391613 13 C 0.040230 14 C -0.031252 15 C -0.338311 16 C 1.059940 17 C 0.686874 18 C -0.231189 19 C -0.671752 20 C 0.692315 21 C -0.131636 22 C -0.299205 23 C 0.907748 24 C -0.446770 25 C -0.032063 26 C 0.429067 27 C -0.234969 28 C -0.035420 29 C 0.106883 30 C -0.264587 31 C 0.194532 32 H 0.018050 33 H 0.044227 34 H 0.506463 35 H 0.071339 36 H 0.027558 37 H 0.013950 38 H 0.066156 39 H 0.076889 40 H -0.026873 41 H 0.030720 42 H 0.068856 43 H 0.071871 44 H 0.026304 45 H 0.133957 46 H 0.052491 47 H 0.041838 48 H 0.032245 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.682415 2 F -0.321137 3 F -0.336818 4 O -0.040464 5 N 0.354434 6 N -0.383621 7 N -0.456103 8 N -0.171704 9 N -0.301360 10 C 0.341259 11 C 0.301804 12 C -0.231353 13 C 0.040230 14 C 0.040087 15 C -0.211737 16 C 1.059940 17 C 0.714432 18 C -0.231189 19 C -0.671752 20 C 0.692315 21 C -0.117685 22 C -0.233049 23 C 0.907748 24 C -0.369881 25 C -0.058935 26 C 0.429067 27 C -0.204249 28 C -0.035420 29 C 0.175739 30 C -0.192716 31 C 0.194532 Electronic spatial extent (au): = 100276.4195 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.1493 Y= 0.9705 Z= -3.1637 Tot= 12.5919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.9881 YY= -199.4281 ZZ= -238.4373 XY= -97.6438 XZ= -90.4971 YZ= -2.1999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6298 YY= 15.1897 ZZ= -23.8195 XY= -97.6438 XZ= -90.4971 YZ= -2.1999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.0388 YYY= -5254.6907 ZZZ= -4006.6043 XYY= -1011.6790 XXY= -1710.2643 XXZ= -1235.1106 XZZ= -1016.2410 YZZ= -1540.0458 YYZ= -1188.4764 XYZ= -548.4811 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4153.6576 YYYY= -97236.5072 ZZZZ= -60645.9925 XXXY= -2251.3440 XXXZ= -2868.3585 YYYX= -11876.0672 YYYZ= -27473.1311 ZZZX= -12627.8200 ZZZY= -23883.4515 XXYY= -16479.0342 XXZZ= -11134.5760 YYZZ= -21714.8063 XXYZ= -8476.6537 YYXZ= -4861.6050 ZZXY= -5314.3931 N-N= 3.100746257488D+03 E-N=-1.040956011747D+04 KE= 1.789608214351D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\07-Mar-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=acetone)\\Isavuconazole_GALJUC_2113413_o pt_acetone_UV\\0,1\S,0,-2.935125,8.078321,6.76525\F,0,-1.991588,10.803 531,2.726136\F,0,2.427264,9.271894,-0.054197\O,0,1.111617,8.452919,4.4 94247\N,0,1.109583,11.300574,5.052415\N,0,2.12619,11.114077,5.937219\N ,0,2.622018,12.799202,4.51553\N,0,-0.482119,7.375874,6.521966\N,0,3.72 4671,4.029392,11.956016\C,0,3.005237,12.031475,5.573202\C,0,1.427266,1 2.311393,4.218087\C,0,-0.094608,10.482366,5.099774\C,0,-0.038271,9.220 334,4.180801\C,0,-1.342427,8.366367,4.408118\C,0,-1.403895,7.133236,3. 483633\C,0,-1.452969,7.926082,5.849103\C,0,-2.152358,7.346607,8.116286 \C,0,-0.849774,7.042566,7.814518\C,0,2.954364,4.539341,11.259708\C,0,0 .129459,6.404737,8.711764\C,0,-0.123273,6.269618,10.087431\C,0,0.79607 2,5.658597,10.924992\C,0,2.002759,5.168532,10.400218\C,0,2.270085,5.30 1346,9.029802\C,0,1.341416,5.913324,8.200468\C,0,0.088735,9.63746,2.71 1233\C,0,1.21085,9.263403,1.964556\C,0,1.320602,9.65353,0.641067\C,0,0 .359079,10.411229,-0.004639\C,0,-0.763873,10.791988,0.725084\C,0,-0.87 2878,10.403314,2.04941\H,0,3.945848,12.154513,6.088553\H,0,0.772827,12 .658224,3.433993\H,0,0.92774,7.982462,5.32959\H,0,-2.19841,9.005374,4. 187666\H,0,-2.695091,7.175088,9.031772\H,0,-1.040754,6.65316,10.51534\ H,0,0.588455,5.563846,11.983306\H,0,3.199256,4.924499,8.621051\H,0,1.5 50638,6.007587,7.143605\H,0,1.987289,8.66899,2.42363\H,0,0.481908,10.6 94971,-1.041666\H,0,-1.551225,11.384333,0.27685\H,0,-0.945093,11.10889 7,4.834786\H,0,-0.210518,10.168477,6.135469\H,0,-0.544803,6.480911,3.6 46649\H,0,-2.312989,6.563215,3.684686\H,0,-1.418546,7.435833,2.435485\ \Version=ES64L-G16RevA.03\HF=-1795.8717176\RMSD=9.362e-09\PG=C01 [X(C2 2H17F2N5O1S1)]\\@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 1 days 6 hours 43 minutes 3.1 seconds. Elapsed time: 0 days 7 hours 41 minutes 27.5 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 11:46:26 2024.