Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_opt_chlorobenzene_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-16861.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 16863. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Feb-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=chl orobenzene) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=14,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=14/2; 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_chlorobenzene_UV ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97806 7.97514 6.70346 F -2.00104 10.82009 2.78533 F 2.37941 9.3529 -0.09126 O 1.10427 8.4294 4.46007 N 1.12223 11.23874 5.0823 N 2.1517 10.96325 5.92999 N 2.68197 12.70555 4.57375 N -0.48916 7.36968 6.50333 N 3.75796 4.17209 12.01274 C 3.05547 11.86777 5.58285 C 1.46166 12.27656 4.2862 C -0.09787 10.44876 5.10609 C -0.0438 9.1997 4.16802 C -1.34625 8.33603 4.37629 C -1.36769 7.10318 3.44866 C -1.46978 7.88699 5.81357 C -2.19062 7.26731 8.06787 C -0.86942 7.01763 7.78914 C 2.97591 4.65647 11.29936 C 0.11949 6.41844 8.70301 C -0.12385 6.33283 10.0858 C 0.8055 5.75464 10.93903 C 2.01267 5.25162 10.42235 C 2.27094 5.33864 9.04401 C 1.33203 5.91621 8.19892 C 0.07451 9.64926 2.70828 C 1.18853 9.29026 1.94101 C 1.29036 9.71668 0.6228 C 0.31898 10.49968 0.01266 C -0.79694 10.86565 0.76455 C -0.89596 10.43888 2.0816 H 4.01432 11.92947 6.0793 H 0.79943 12.68194 3.53475 H 0.94014 7.9947 5.32051 H -2.20633 8.96745 4.14105 H -2.74128 7.06076 8.97342 H -1.03964 6.73569 10.50444 H 0.60794 5.69689 12.00361 H 3.20143 4.9518 8.64338 H 1.53017 5.97521 7.1355 H 1.96803 8.68126 2.37872 H 0.43496 10.81206 -1.01862 H -1.5887 11.47497 0.34388 H -0.93357 11.09279 4.83014 H -0.2341 10.12443 6.13795 H -0.4856 6.48278 3.6211 H -2.26033 6.50166 3.63893 H -1.37938 7.40915 2.40013 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.975140 6.703456 2 9 0 -2.001039 10.820085 2.785334 3 9 0 2.379407 9.352899 -0.091264 4 8 0 1.104267 8.429398 4.460074 5 7 0 1.122230 11.238735 5.082298 6 7 0 2.151703 10.963245 5.929992 7 7 0 2.681974 12.705554 4.573748 8 7 0 -0.489161 7.369676 6.503327 9 7 0 3.757957 4.172086 12.012738 10 6 0 3.055473 11.867769 5.582853 11 6 0 1.461661 12.276558 4.286199 12 6 0 -0.097871 10.448764 5.106087 13 6 0 -0.043797 9.199695 4.168016 14 6 0 -1.346251 8.336027 4.376291 15 6 0 -1.367685 7.103183 3.448657 16 6 0 -1.469775 7.886993 5.813573 17 6 0 -2.190616 7.267305 8.067872 18 6 0 -0.869421 7.017631 7.789136 19 6 0 2.975913 4.656471 11.299356 20 6 0 0.119487 6.418436 8.703006 21 6 0 -0.123853 6.332834 10.085799 22 6 0 0.805498 5.754644 10.939025 23 6 0 2.012669 5.251616 10.422355 24 6 0 2.270936 5.338640 9.044011 25 6 0 1.332034 5.916213 8.198920 26 6 0 0.074512 9.649257 2.708281 27 6 0 1.188534 9.290264 1.941011 28 6 0 1.290359 9.716680 0.622804 29 6 0 0.318981 10.499677 0.012655 30 6 0 -0.796942 10.865650 0.764548 31 6 0 -0.895964 10.438881 2.081598 32 1 0 4.014323 11.929469 6.079302 33 1 0 0.799425 12.681939 3.534751 34 1 0 0.940142 7.994703 5.320506 35 1 0 -2.206332 8.967448 4.141054 36 1 0 -2.741279 7.060761 8.973417 37 1 0 -1.039635 6.735691 10.504439 38 1 0 0.607940 5.696890 12.003615 39 1 0 3.201426 4.951796 8.643384 40 1 0 1.530170 5.975207 7.135504 41 1 0 1.968026 8.681265 2.378715 42 1 0 0.434959 10.812063 -1.018616 43 1 0 -1.588700 11.474965 0.343877 44 1 0 -0.933574 11.092788 4.830143 45 1 0 -0.234103 10.124426 6.137955 46 1 0 -0.485603 6.482784 3.621100 47 1 0 -2.260326 6.501660 3.638929 48 1 0 -1.379382 7.409150 2.400127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939631 0.000000 3 F 8.761785 5.442036 0.000000 4 O 4.680223 4.261815 4.815964 0.000000 5 N 5.485578 3.899503 5.648240 2.877475 0.000000 6 N 5.986774 5.211011 6.237034 3.110974 1.361725 7 N 7.677788 5.355747 5.752754 4.559341 2.200678 8 N 2.569289 5.292879 7.459925 2.799448 4.425553 9 N 9.382196 12.747820 13.238130 9.066946 10.242831 10 C 7.267173 5.872995 6.243175 4.109773 2.093721 11 C 6.637502 4.045269 5.343428 3.867635 1.351319 12 C 4.118966 3.024206 5.860912 2.437275 1.453708 13 C 4.066679 2.892796 4.902740 1.413049 2.520558 14 C 2.865088 3.021661 5.905388 2.453727 3.875249 15 C 3.734612 3.828380 5.624319 2.982006 5.096200 16 C 1.753448 4.249177 7.199457 2.958353 4.299701 17 C 1.727057 6.368940 9.581561 5.022243 5.971671 18 C 2.557709 6.385707 8.837933 4.119610 5.395495 19 C 8.221048 11.629650 12.335254 8.032049 9.241978 20 C 4.002039 7.673981 9.542405 4.797524 6.111489 21 C 4.720583 8.772459 10.906865 6.128021 7.117275 22 C 6.098028 10.000901 11.708625 7.015724 8.029746 23 C 6.793758 10.268485 11.291200 6.817059 8.071845 24 C 6.323074 9.352382 9.978942 5.650343 7.199015 25 C 5.005246 8.028963 9.035206 4.510759 6.171433 26 C 5.299271 2.384258 3.638382 2.370070 3.043043 27 C 6.463043 3.636841 2.356320 2.663432 3.697110 28 C 7.630640 4.089907 1.352130 4.051712 4.715083 29 C 7.874679 3.629449 2.360350 4.968125 5.185817 30 C 6.955785 2.352765 3.620777 4.817347 4.739766 31 C 5.636196 1.364460 4.077835 3.700823 3.703657 32 H 8.057275 6.947340 6.883861 4.831234 3.136133 33 H 6.816453 3.445392 5.169800 4.362712 2.140547 34 H 4.155144 4.802127 5.762242 0.977875 3.257859 35 H 2.854144 2.304861 6.252207 3.369175 4.138117 36 H 2.458633 7.278245 10.660383 6.085364 6.893691 37 H 4.443106 8.785850 11.437156 6.633197 7.372291 38 H 6.792753 10.864189 12.758942 8.038529 8.881507 39 H 7.147724 9.788729 9.815269 5.830255 7.518643 40 H 4.950810 7.407176 8.022231 3.655458 5.664521 41 H 6.608006 4.526960 2.592513 2.267503 3.816462 42 H 8.906583 4.517099 2.601926 6.011748 6.154311 43 H 7.390760 2.561172 4.520883 5.785380 5.464209 44 H 4.172403 2.322734 6.182500 3.373928 2.076346 45 H 3.531078 3.853060 6.799181 2.734893 2.048349 46 H 4.235608 4.669821 5.497953 2.649692 5.228699 47 H 3.475285 4.409609 6.600835 3.963703 5.997073 48 H 4.625446 3.488455 4.910569 3.384199 5.302624 6 7 8 9 10 6 N 0.000000 7 N 2.270732 0.000000 8 N 4.496289 6.500074 0.000000 9 N 9.257413 11.371736 7.656122 0.000000 10 C 1.324941 1.363700 5.800392 10.052882 0.000000 11 C 2.214273 1.325098 5.727028 11.430435 2.094912 12 C 2.450325 3.619948 3.403846 10.097818 3.490624 13 C 3.321880 4.459315 3.000166 10.063292 4.327338 14 C 4.642407 5.946289 2.488518 10.084972 5.770976 15 C 5.783009 7.003722 3.189644 10.402260 6.842543 16 C 4.753102 6.480179 1.305749 8.919606 6.031391 17 C 6.089847 8.094788 2.313705 7.779966 7.406824 18 C 5.305796 7.436639 1.386304 6.881030 6.617879 19 C 8.323749 10.493233 6.509233 1.164103 9.202584 20 C 5.698666 7.946381 2.472630 5.407299 6.931854 21 C 6.624922 8.880706 3.747345 4.842559 7.811539 22 C 7.350660 9.610050 4.894884 3.517721 8.433342 23 C 7.267968 9.498177 5.109218 2.596292 8.263274 24 C 6.430203 8.626913 4.265949 3.519292 7.431328 25 C 5.593963 7.814049 2.881725 4.844821 6.725702 26 C 4.052247 4.429422 4.462801 11.407896 4.697988 27 C 4.431538 4.563537 5.226667 11.586085 4.836528 28 C 5.519247 5.145864 6.576904 12.905896 5.687257 29 C 6.211976 5.590456 7.251126 13.995248 6.355090 30 C 5.948600 5.477053 6.726823 13.859029 6.249913 31 C 4.936939 4.914291 5.397888 12.631676 5.469402 32 H 2.103624 2.155030 6.422840 9.769769 1.081509 33 H 3.243416 2.150363 6.220373 12.371207 3.153942 34 H 3.263678 5.077770 1.957711 8.206001 4.420870 35 H 5.116246 6.168970 3.328947 10.978691 6.178773 36 H 6.959389 8.979557 3.356905 7.734467 8.258667 37 H 6.998744 9.201235 4.088258 5.644814 8.205495 38 H 8.185756 10.422376 5.852778 3.499674 9.235602 39 H 6.678468 8.772259 4.903715 3.502887 7.564313 40 H 5.169147 7.292929 2.534145 5.657004 6.281685 41 H 4.225250 4.639266 4.976993 10.786610 4.647887 42 H 7.159135 6.317351 8.323680 14.998260 7.180599 43 H 6.742192 6.135537 7.483395 14.767569 7.012097 44 H 3.278015 3.967233 4.105924 11.022534 4.132755 45 H 2.537506 4.196721 2.790555 9.267145 3.764132 46 H 5.688664 7.047265 3.015597 9.683321 6.736895 47 H 6.679874 7.986771 3.477823 10.572007 7.799467 48 H 6.128629 7.019340 4.198845 11.369834 7.048189 11 12 13 14 15 11 C 0.000000 12 C 2.538737 0.000000 13 C 3.427456 1.563034 0.000000 14 C 4.839449 2.560217 1.576606 0.000000 15 C 5.955710 3.943655 2.581767 1.543006 0.000000 16 C 5.494949 2.990874 2.542530 1.510851 2.493513 17 C 7.261735 4.824255 4.853024 3.934830 4.694816 18 C 6.735044 4.423428 4.307617 3.689586 4.369822 19 C 10.466282 9.019722 8.978616 8.952601 9.299824 20 C 7.458365 5.406349 5.322424 4.954393 5.503521 21 C 8.454411 6.460579 6.576128 6.172967 6.796485 22 C 9.339486 7.541486 7.644360 7.373130 7.914979 23 C 9.343759 7.728352 7.676792 7.573033 7.967908 24 C 8.451415 6.872544 6.636344 6.622385 6.903706 25 C 7.468613 5.670473 5.377951 5.257490 5.591277 26 C 3.364033 2.533456 1.531969 2.554486 3.018374 27 C 3.806896 3.607585 2.546840 3.642292 3.686540 28 C 4.472447 4.750048 3.823058 4.790259 4.677714 29 C 4.767201 5.110715 4.369049 5.147397 5.117336 30 C 4.415198 4.417177 3.863448 4.443582 4.656860 31 C 3.714259 3.128032 2.571947 3.144896 3.635691 32 H 3.138753 4.477697 5.251002 6.674491 7.692811 33 H 1.080539 2.874249 3.638416 4.919255 5.985507 34 H 4.435770 2.673174 1.936072 2.497126 3.102369 35 H 4.942211 2.751580 2.175138 1.092597 2.158292 36 H 8.175528 5.781212 5.911288 4.970510 5.693113 37 H 8.696217 6.619368 6.871191 6.341079 7.072957 38 H 10.177396 8.405615 8.607614 8.304214 8.892022 39 H 8.698505 7.322191 6.971731 7.095243 7.245028 40 H 6.915942 5.175110 4.656252 4.632551 4.823146 41 H 4.101345 3.851044 2.741861 3.885091 3.842146 42 H 5.598207 6.158562 5.452531 6.197458 6.079625 43 H 5.048679 5.094537 4.710373 5.115865 5.366655 44 H 2.726598 1.090556 2.194064 2.824184 4.244279 45 H 3.307006 1.090186 2.184492 2.745670 4.200624 46 H 6.148334 4.252590 2.806406 2.178426 1.092108 47 H 6.900840 4.733751 3.531618 2.178104 1.093088 48 H 5.943101 4.266584 2.848731 2.182985 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446526 0.000000 18 C 2.240327 1.373167 0.000000 19 C 7.764936 6.629628 5.716932 0.000000 20 C 3.609880 2.541761 1.473815 4.243197 0.000000 21 C 4.741185 3.035914 2.509876 3.727125 1.406648 22 C 5.999503 4.416827 3.784480 2.458968 2.431257 23 C 6.349291 5.222470 4.284751 1.432190 2.811008 24 C 5.560823 4.957625 3.775654 2.459457 2.431250 25 C 4.174205 3.775141 2.495486 3.728537 1.405916 26 C 3.890146 6.287266 5.799272 10.351454 6.810063 27 C 4.902297 7.283505 6.603075 10.594592 7.423937 28 C 6.157124 8.575877 7.956496 11.934637 8.805624 29 C 6.608813 9.035089 8.602941 12.984297 9.603048 30 C 5.900657 8.260082 8.009828 12.797286 9.145309 31 C 4.557305 6.897137 6.654446 11.549665 7.812692 32 H 6.818178 8.011957 7.134468 9.012422 7.240515 33 H 5.773544 7.668624 7.277996 11.376921 8.148905 34 H 2.462197 4.228330 3.212993 7.143865 3.820916 35 H 2.123021 4.279093 4.347139 9.832674 5.719991 36 H 3.504853 1.079769 2.215453 6.623963 2.944433 37 H 4.849200 2.746676 2.735203 4.591261 2.165497 38 H 6.886949 5.078208 4.657122 2.680625 3.413683 39 H 6.200269 5.896347 4.644266 2.681839 3.413640 40 H 3.795010 4.047601 2.696650 4.600750 2.154888 41 H 4.924185 7.187496 6.331780 9.838325 6.966645 42 H 7.672213 10.100654 9.678616 14.002864 10.673023 43 H 6.542573 8.816281 8.707300 13.687588 9.917733 44 H 3.395846 5.166949 5.036533 9.927788 6.160972 45 H 2.576473 3.964299 3.575221 8.175744 4.520937 46 H 2.783404 4.826627 4.219704 8.618186 5.118207 47 H 2.696886 4.495176 4.407387 9.460712 5.596009 48 H 3.447915 5.727264 5.427224 10.283098 6.553961 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418063 1.406146 0.000000 24 C 2.794416 2.431388 1.405029 0.000000 25 C 2.419399 2.794910 2.418391 1.388995 0.000000 26 C 8.091093 9.134960 9.088599 7.971648 6.757521 27 C 8.763922 9.675308 9.429903 8.199972 7.110994 28 C 10.148827 11.061520 10.793041 9.541776 8.476014 29 C 10.909946 11.922147 11.780177 10.583564 9.436596 30 C 10.386780 11.498269 11.518877 10.416776 9.181468 31 C 9.029009 10.163221 10.243832 9.193308 7.927177 32 H 8.031117 8.487752 8.213553 7.434240 6.917131 33 H 9.169504 10.139562 10.203958 9.297383 8.234877 34 H 5.157704 6.050103 5.890985 4.763420 3.571970 35 H 6.827730 8.099731 8.429835 7.566582 6.188404 36 H 2.935675 4.260186 5.288899 5.300281 4.301362 37 H 1.084532 2.134440 3.394963 3.878722 3.407606 38 H 2.148945 1.084305 2.161461 3.413672 3.879190 39 H 3.878828 3.413943 2.160503 1.084418 2.149948 40 H 3.401166 3.878217 3.399967 2.143910 1.083324 41 H 8.324075 9.121156 8.744406 7.462645 6.474935 42 H 11.986818 12.988455 12.818095 11.601105 10.475546 43 H 11.112710 12.276458 12.380454 11.324469 10.056446 44 H 7.136857 8.296903 8.606537 7.818938 6.578645 45 H 5.474833 6.574651 6.866465 6.133851 4.940589 46 H 6.476549 7.466536 7.349436 6.189954 4.957947 47 H 6.793758 7.952906 8.113936 7.148417 5.834494 48 H 7.861575 8.967936 8.973132 7.858309 6.573176 26 27 28 29 30 26 C 0.000000 27 C 1.399509 0.000000 28 C 2.414963 1.389197 0.000000 29 C 2.837143 2.436670 1.388863 0.000000 30 C 2.452986 2.794284 2.386849 1.394476 0.000000 31 C 1.399307 2.384160 2.725741 2.400065 1.388005 32 H 5.664385 5.663562 6.487664 7.245969 7.247523 33 H 3.225789 3.767608 4.184879 4.171121 3.677134 34 H 3.211010 3.627832 5.015602 5.902035 5.658317 35 H 2.778480 4.058265 5.016600 5.076279 4.121934 36 H 7.340362 8.358759 9.645763 10.074055 9.254359 37 H 8.397039 9.209934 10.581204 11.229023 10.582105 38 H 10.114790 10.700721 12.089138 12.920270 12.450157 39 H 8.189577 8.233823 9.522920 10.657249 10.631871 40 H 5.934466 6.171635 7.514745 8.524833 8.361876 41 H 2.151980 1.081699 2.148148 3.409430 3.875838 42 H 3.920689 3.412204 2.150775 1.083769 2.167977 43 H 3.419048 3.877729 3.385018 2.167981 1.084025 44 H 2.757230 4.012421 4.953913 5.012870 4.074227 45 H 3.476161 4.509330 5.736474 6.161657 5.453412 46 H 3.342681 3.675238 4.754146 5.459273 5.240833 47 H 4.028019 4.749092 5.660453 5.982209 5.426598 48 H 2.688279 3.216142 3.951087 4.258617 3.868042 31 32 33 34 35 31 C 0.000000 32 H 6.504953 0.000000 33 H 3.165013 4.168515 0.000000 34 H 4.453742 5.050618 5.017858 0.000000 35 H 2.850182 7.157299 4.816599 3.498234 0.000000 36 H 7.893925 8.815803 8.585646 5.269617 5.222390 37 H 9.202093 8.491152 9.344333 5.690148 6.843580 38 H 11.099308 9.249106 10.979491 7.074903 8.968642 39 H 9.484395 7.478184 9.571983 5.041250 8.101869 40 H 7.166064 6.537569 7.647200 2.778617 5.646387 41 H 3.373415 5.332214 4.325210 3.190932 4.540155 42 H 3.394399 8.027508 4.935831 6.955372 6.082863 43 H 2.138464 8.030912 4.164325 6.578305 4.592131 44 H 2.825510 5.171278 2.684535 3.653683 2.571347 45 H 4.122011 4.616356 3.792852 2.565696 3.035770 46 H 4.264876 7.480539 6.331530 2.684516 3.066727 47 H 4.448424 8.647991 6.897012 3.911505 2.516973 48 H 3.084546 7.941138 5.816947 3.775139 2.478501 36 37 38 39 40 36 H 0.000000 37 H 2.311989 0.000000 38 H 4.717999 2.457873 0.000000 39 H 6.314459 4.963104 4.309581 0.000000 40 H 4.775105 4.304876 4.962507 2.472685 0.000000 41 H 8.263999 8.880241 10.168335 7.394342 5.490128 42 H 11.135595 12.311459 13.991905 11.634015 9.543811 43 H 9.761280 11.224937 13.197002 11.592189 9.279056 44 H 6.057372 7.154941 9.107726 8.327714 6.129793 45 H 4.869478 5.585570 7.397167 6.695979 4.617768 46 H 5.836902 6.910229 8.489995 6.415718 4.083137 47 H 5.385227 6.977111 8.879334 7.568182 5.183729 48 H 6.721925 8.139340 9.955313 8.124078 5.739815 41 42 43 44 45 41 H 0.000000 42 H 4.293303 0.000000 43 H 4.959398 2.528047 0.000000 44 H 4.499358 6.013291 4.549927 0.000000 45 H 4.589550 7.220595 6.101658 1.771259 0.000000 46 H 3.520956 6.412258 6.072799 4.786920 4.433889 47 H 4.921156 6.894698 6.003517 4.925212 4.845115 48 H 3.581044 5.153587 4.561012 4.435416 4.759805 46 47 48 46 H 0.000000 47 H 1.774913 0.000000 48 H 1.774196 1.770376 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): 0.2271354 0.0712710 0.0647939 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 3103.2000533096 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: Karplus/York (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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.33D-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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1338 713. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3327 3031. Error on total polarization charges = 0.01926 SCF Done: E(RB3LYP) = -1795.86715566 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0036 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 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 0.10880933D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1338 713. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3327 3031. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 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 7 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 19 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 8 was old state 7 New state 9 was old state 8 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 -1.8662 1.1253 -1.5712 7.2176 0.7146 2 -0.3767 0.2437 -0.3309 0.3109 0.0341 3 -0.0899 -0.2898 0.8027 0.7364 0.0812 4 -0.0090 -0.3872 0.6052 0.5162 0.0600 5 0.2053 -0.2039 0.3371 0.1973 0.0231 6 0.2014 -0.3655 0.7772 0.7782 0.0952 7 0.1362 -0.0349 -0.0715 0.0249 0.0031 8 -0.1273 0.1287 0.0180 0.0331 0.0041 9 0.4091 -0.2602 0.1211 0.2497 0.0315 10 -0.0324 -0.0740 -0.1330 0.0242 0.0031 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2772 -0.1667 0.2329 0.1589 0.7133 2 0.0621 -0.0399 0.0545 0.0084 0.0341 3 0.0155 0.0479 -0.1328 0.0202 0.0813 4 0.0024 0.0678 -0.1064 0.0159 0.0609 5 -0.0360 0.0358 -0.0594 0.0061 0.0232 6 -0.0373 0.0672 -0.1435 0.0265 0.0963 7 -0.0247 0.0061 0.0138 0.0008 0.0030 8 0.0237 -0.0246 -0.0033 0.0012 0.0042 9 -0.0772 0.0496 -0.0229 0.0089 0.0316 10 0.0059 0.0136 0.0256 0.0009 0.0031 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5319 4.4760 -3.3089 2 1.2408 0.9153 -0.7954 3 -2.6043 -0.4803 -0.4279 4 -2.6301 -0.8003 -0.3167 5 -1.2937 -0.6871 0.4138 6 -2.7616 -0.3981 0.6555 7 0.0155 -0.9065 0.1040 8 0.1736 0.3684 -0.4166 9 -1.3406 -1.4675 0.6592 10 0.0898 -0.4365 -0.3113 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0444 -4.0751 7.7168 3.1241 4.9795 0.0196 2 0.0335 -0.9961 1.7117 0.6908 1.1258 0.0379 3 -0.3146 1.4235 -3.2622 0.3999 0.1003 -1.2612 4 -0.6966 2.0074 -1.4235 0.4042 -0.0774 -0.9701 5 -0.1131 0.9271 -1.7390 -0.3311 -0.7159 -0.2047 6 -0.0915 2.1299 -2.4864 -0.5668 -0.4615 -1.8115 7 -0.1731 -0.2035 -1.0808 0.0976 -0.8519 1.1825 8 0.0903 -0.8555 -0.2939 0.2729 0.1607 -0.2335 9 -0.3166 1.2486 -0.3922 -0.8723 -1.3243 0.4475 10 0.0799 0.3138 0.1260 0.2944 -0.2207 0.8592 <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 97.3431 97.4520 -114.2533 26.8473 89.69 2 5.8109 -3.2983 -14.5841 -4.0238 91.01 3 -51.6048 107.1853 -83.3931 -9.2709 90.98 4 -118.2144 138.1405 -128.6240 -36.2326 94.40 5 -7.7989 19.6095 -22.2232 -3.4709 91.25 6 -16.3063 -8.9601 -43.0075 -22.7580 92.18 7 4.6913 -56.5492 34.6067 -5.7504 99.81 8 -8.7315 1.5764 -6.2750 -4.4767 100.26 9 -4.1769 63.4345 -1.1179 19.3799 85.50 10 -6.2580 -18.3718 -24.9831 -16.5376 146.39 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 7300.3397 -3561.8642 -3676.5840 20.6305 2 330.5808 -157.7454 -186.1481 -4.4375 3 -165.5577 -98.4353 242.8716 -7.0405 4 -16.8050 -219.1372 135.5373 -33.4683 5 187.7886 -99.0816 -98.6198 -3.3043 6 393.3569 -102.8823 -360.2620 -23.2625 7 -1.4949 -22.3618 5.2622 -6.1982 8 15.6308 -33.5240 5.3005 -4.1976 9 387.8253 -270.0496 -56.4337 20.4473 10 2.0564 -22.8331 -29.2736 -16.6834 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5174 -0.1876 -0.3659 1.0709 0.7139 2 -0.0234 -0.0097 -0.0180 0.0512 0.0341 3 -0.0014 -0.0139 -0.1066 0.1218 0.0812 4 0.0000 -0.0263 -0.0644 0.0907 0.0605 5 -0.0074 -0.0073 -0.0200 0.0347 0.0231 6 -0.0075 -0.0246 -0.1115 0.1436 0.0958 7 -0.0034 -0.0002 -0.0010 0.0046 0.0030 8 -0.0030 -0.0032 -0.0001 0.0062 0.0042 9 -0.0316 -0.0129 -0.0028 0.0473 0.0315 10 -0.0002 -0.0010 -0.0034 0.0046 0.0031 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0410 eV 306.81 nm f=0.7146 =0.000 113 -> 114 0.69950 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.71865133 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 4.4770 eV 276.94 nm f=0.0341 =0.000 112 -> 114 0.68937 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4985 eV 275.61 nm f=0.0812 =0.000 109 -> 114 0.35754 112 -> 114 -0.11741 113 -> 115 0.54069 113 -> 116 -0.13911 113 -> 117 -0.18042 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7476 eV 261.15 nm f=0.0600 =0.000 109 -> 114 -0.40484 113 -> 115 0.41374 113 -> 116 0.12610 113 -> 117 0.33429 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7787 eV 259.45 nm f=0.0231 =0.000 111 -> 114 0.69824 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9950 eV 248.22 nm f=0.0952 =0.000 106 -> 114 -0.12846 110 -> 114 0.43247 110 -> 118 0.15150 112 -> 115 -0.33358 112 -> 116 -0.26992 113 -> 116 0.22358 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0183 eV 247.06 nm f=0.0031 =0.000 106 -> 114 -0.11689 110 -> 114 0.50646 110 -> 118 -0.15023 112 -> 115 0.23356 112 -> 116 0.28117 113 -> 116 -0.22147 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1029 eV 242.97 nm f=0.0041 =0.000 112 -> 115 0.37520 113 -> 116 0.55784 113 -> 117 -0.11224 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1412 eV 241.16 nm f=0.0315 =0.000 103 -> 114 0.14462 106 -> 114 0.54156 106 -> 115 0.13262 107 -> 114 0.18464 109 -> 114 -0.15539 110 -> 114 0.17486 113 -> 117 -0.16176 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.1939 eV 238.71 nm f=0.0031 =0.000 107 -> 114 0.11010 110 -> 118 -0.15361 111 -> 115 0.13701 112 -> 115 -0.35176 112 -> 116 0.43415 112 -> 117 -0.14240 113 -> 116 0.13078 113 -> 117 -0.17971 113 -> 119 0.10769 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90641 -24.71150 -24.70368 -19.13445 -14.41138 Alpha occ. eigenvalues -- -14.34811 -14.34148 -14.32800 -14.31727 -10.27788 Alpha occ. eigenvalues -- -10.27408 -10.27195 -10.26458 -10.24694 -10.23760 Alpha occ. eigenvalues -- -10.23232 -10.23108 -10.22921 -10.22630 -10.22373 Alpha occ. eigenvalues -- -10.21901 -10.21534 -10.21527 -10.20834 -10.20767 Alpha occ. eigenvalues -- -10.20373 -10.20172 -10.20158 -10.19860 -10.19838 Alpha occ. eigenvalues -- -10.17482 -7.99147 -5.95419 -5.95061 -5.94795 Alpha occ. eigenvalues -- -1.24734 -1.24162 -1.08978 -1.04973 -0.99246 Alpha occ. eigenvalues -- -0.92582 -0.91728 -0.89148 -0.89084 -0.85658 Alpha occ. eigenvalues -- -0.83660 -0.82304 -0.81228 -0.78971 -0.77813 Alpha occ. eigenvalues -- -0.77105 -0.75317 -0.74315 -0.68725 -0.67350 Alpha occ. eigenvalues -- -0.65796 -0.64854 -0.64065 -0.63730 -0.62081 Alpha occ. eigenvalues -- -0.60803 -0.60445 -0.57513 -0.57343 -0.56025 Alpha occ. eigenvalues -- -0.55348 -0.54962 -0.53548 -0.53017 -0.51128 Alpha occ. eigenvalues -- -0.50335 -0.49575 -0.49318 -0.48523 -0.48298 Alpha occ. eigenvalues -- -0.47462 -0.47223 -0.46310 -0.45758 -0.45562 Alpha occ. eigenvalues -- -0.44925 -0.44626 -0.44448 -0.44153 -0.43573 Alpha occ. eigenvalues -- -0.43006 -0.42082 -0.41567 -0.41466 -0.40365 Alpha occ. eigenvalues -- -0.39764 -0.39154 -0.39115 -0.38461 -0.38104 Alpha occ. eigenvalues -- -0.37647 -0.37352 -0.36557 -0.36497 -0.35578 Alpha occ. eigenvalues -- -0.34965 -0.34689 -0.31462 -0.31234 -0.30321 Alpha occ. eigenvalues -- -0.30066 -0.29880 -0.29652 -0.28492 -0.28079 Alpha occ. eigenvalues -- -0.27377 -0.26037 -0.24575 Alpha virt. eigenvalues -- -0.08288 -0.05400 -0.04345 -0.03615 -0.02554 Alpha virt. eigenvalues -- -0.01846 -0.01687 -0.01004 -0.00182 0.00225 Alpha virt. eigenvalues -- 0.00545 0.00631 0.00892 0.01085 0.01266 Alpha virt. eigenvalues -- 0.01961 0.02232 0.02266 0.02478 0.02592 Alpha virt. eigenvalues -- 0.02857 0.03325 0.03960 0.04102 0.04384 Alpha virt. eigenvalues -- 0.04892 0.05018 0.05262 0.05423 0.06002 Alpha virt. eigenvalues -- 0.06061 0.06333 0.06917 0.07065 0.07182 Alpha virt. eigenvalues -- 0.07583 0.07800 0.07972 0.08236 0.08575 Alpha virt. eigenvalues -- 0.08819 0.09039 0.09593 0.09647 0.09817 Alpha virt. eigenvalues -- 0.10051 0.10240 0.10367 0.10557 0.10715 Alpha virt. eigenvalues -- 0.10961 0.11348 0.11482 0.11778 0.11931 Alpha virt. eigenvalues -- 0.12002 0.12238 0.12357 0.12466 0.12551 Alpha virt. eigenvalues -- 0.12697 0.12976 0.13033 0.13120 0.13374 Alpha virt. eigenvalues -- 0.13698 0.13899 0.14000 0.14232 0.14563 Alpha virt. eigenvalues -- 0.14728 0.14780 0.15142 0.15301 0.15463 Alpha virt. eigenvalues -- 0.15649 0.15842 0.15946 0.16264 0.16564 Alpha virt. eigenvalues -- 0.16872 0.16929 0.17000 0.17328 0.17674 Alpha virt. eigenvalues -- 0.17845 0.18191 0.18311 0.18450 0.18586 Alpha virt. eigenvalues -- 0.18768 0.19042 0.19371 0.19560 0.19928 Alpha virt. eigenvalues -- 0.20210 0.20291 0.20403 0.20735 0.20865 Alpha virt. eigenvalues -- 0.21433 0.21473 0.21862 0.22069 0.22219 Alpha virt. eigenvalues -- 0.22571 0.22675 0.22853 0.23176 0.23275 Alpha virt. eigenvalues -- 0.23756 0.24002 0.24091 0.24319 0.24505 Alpha virt. eigenvalues -- 0.24536 0.24687 0.25048 0.25117 0.25559 Alpha virt. eigenvalues -- 0.25738 0.25792 0.25888 0.26251 0.26336 Alpha virt. eigenvalues -- 0.26576 0.26745 0.27001 0.27136 0.27297 Alpha virt. eigenvalues -- 0.27514 0.27601 0.27796 0.28167 0.28234 Alpha virt. eigenvalues -- 0.28520 0.28876 0.29031 0.29116 0.29381 Alpha virt. eigenvalues -- 0.29782 0.29872 0.30045 0.30496 0.30696 Alpha virt. eigenvalues -- 0.30801 0.31098 0.31228 0.31525 0.31967 Alpha virt. eigenvalues -- 0.32286 0.32714 0.33031 0.33071 0.33208 Alpha virt. eigenvalues -- 0.33430 0.33912 0.34007 0.34385 0.34540 Alpha virt. eigenvalues -- 0.35118 0.35151 0.35586 0.35754 0.36134 Alpha virt. eigenvalues -- 0.36523 0.37204 0.37339 0.37649 0.37877 Alpha virt. eigenvalues -- 0.38158 0.38299 0.38777 0.39063 0.39510 Alpha virt. eigenvalues -- 0.39749 0.39914 0.40405 0.40600 0.40699 Alpha virt. eigenvalues -- 0.40840 0.41041 0.41498 0.41861 0.42141 Alpha virt. eigenvalues -- 0.42731 0.42837 0.43183 0.43508 0.44003 Alpha virt. eigenvalues -- 0.44347 0.44415 0.44619 0.45167 0.45561 Alpha virt. eigenvalues -- 0.45773 0.46102 0.46355 0.46488 0.46982 Alpha virt. eigenvalues -- 0.47183 0.47347 0.47740 0.48182 0.48456 Alpha virt. eigenvalues -- 0.48864 0.48922 0.49191 0.49756 0.50306 Alpha virt. eigenvalues -- 0.50451 0.50704 0.50852 0.51059 0.51685 Alpha virt. eigenvalues -- 0.52315 0.52664 0.52844 0.53372 0.53966 Alpha virt. eigenvalues -- 0.54327 0.54526 0.54848 0.55264 0.55523 Alpha virt. eigenvalues -- 0.55645 0.55731 0.56800 0.56952 0.57140 Alpha virt. eigenvalues -- 0.57557 0.58415 0.58473 0.58663 0.58993 Alpha virt. eigenvalues -- 0.59223 0.59605 0.59720 0.60232 0.60763 Alpha virt. eigenvalues -- 0.60991 0.61165 0.61544 0.62016 0.62463 Alpha virt. eigenvalues -- 0.62708 0.62819 0.63442 0.63770 0.63917 Alpha virt. eigenvalues -- 0.64202 0.64654 0.64910 0.65228 0.65695 Alpha virt. eigenvalues -- 0.65990 0.66142 0.66451 0.66650 0.67032 Alpha virt. eigenvalues -- 0.67319 0.67799 0.68124 0.68323 0.68607 Alpha virt. eigenvalues -- 0.68781 0.69488 0.69712 0.69989 0.70757 Alpha virt. eigenvalues -- 0.70978 0.71646 0.71743 0.72127 0.72691 Alpha virt. eigenvalues -- 0.72897 0.73012 0.73148 0.73510 0.73660 Alpha virt. eigenvalues -- 0.73986 0.74257 0.74650 0.75136 0.75523 Alpha virt. eigenvalues -- 0.75752 0.75954 0.76472 0.76817 0.77056 Alpha virt. eigenvalues -- 0.77194 0.77461 0.77797 0.78153 0.78499 Alpha virt. eigenvalues -- 0.78725 0.79132 0.79714 0.80068 0.80263 Alpha virt. eigenvalues -- 0.80552 0.81018 0.81237 0.81545 0.81785 Alpha virt. eigenvalues -- 0.82279 0.82406 0.82815 0.83066 0.83318 Alpha virt. eigenvalues -- 0.83920 0.84381 0.84774 0.84944 0.85896 Alpha virt. eigenvalues -- 0.85952 0.86372 0.86832 0.86839 0.87216 Alpha virt. eigenvalues -- 0.87630 0.87902 0.88090 0.88161 0.88795 Alpha virt. eigenvalues -- 0.88982 0.89219 0.89383 0.89703 0.90164 Alpha virt. eigenvalues -- 0.90288 0.90774 0.91375 0.91738 0.91994 Alpha virt. eigenvalues -- 0.92230 0.92577 0.92802 0.93460 0.93656 Alpha virt. eigenvalues -- 0.93895 0.94218 0.94479 0.95095 0.95169 Alpha virt. eigenvalues -- 0.95593 0.95895 0.96535 0.96800 0.97047 Alpha virt. eigenvalues -- 0.97623 0.97996 0.98386 0.98820 0.98995 Alpha virt. eigenvalues -- 0.99206 0.99553 0.99756 1.00514 1.01135 Alpha virt. eigenvalues -- 1.01428 1.01720 1.01929 1.02541 1.02952 Alpha virt. eigenvalues -- 1.03296 1.03864 1.04274 1.04637 1.04861 Alpha virt. eigenvalues -- 1.05452 1.05905 1.06444 1.06945 1.07259 Alpha virt. eigenvalues -- 1.07715 1.08523 1.08930 1.09119 1.09785 Alpha virt. eigenvalues -- 1.09907 1.10537 1.10838 1.11139 1.11555 Alpha virt. eigenvalues -- 1.12404 1.13291 1.14175 1.14519 1.15282 Alpha virt. eigenvalues -- 1.15526 1.16142 1.16405 1.17179 1.17370 Alpha virt. eigenvalues -- 1.17826 1.18165 1.19056 1.19141 1.19702 Alpha virt. eigenvalues -- 1.20086 1.20406 1.21540 1.21984 1.22189 Alpha virt. eigenvalues -- 1.22616 1.23365 1.23842 1.24682 1.24757 Alpha virt. eigenvalues -- 1.25493 1.25797 1.26233 1.26683 1.27239 Alpha virt. eigenvalues -- 1.28255 1.28907 1.29175 1.29906 1.30175 Alpha virt. eigenvalues -- 1.30956 1.31699 1.32316 1.32881 1.33040 Alpha virt. eigenvalues -- 1.33487 1.34245 1.34307 1.35407 1.35885 Alpha virt. eigenvalues -- 1.36118 1.37579 1.37873 1.38419 1.38815 Alpha virt. eigenvalues -- 1.39339 1.40305 1.40580 1.41190 1.41398 Alpha virt. eigenvalues -- 1.42032 1.42733 1.42897 1.43168 1.43545 Alpha virt. eigenvalues -- 1.44288 1.44459 1.44691 1.45425 1.46460 Alpha virt. eigenvalues -- 1.46825 1.47200 1.48101 1.48433 1.49187 Alpha virt. eigenvalues -- 1.49461 1.50560 1.50770 1.51248 1.51693 Alpha virt. eigenvalues -- 1.52173 1.52352 1.53285 1.54899 1.55220 Alpha virt. eigenvalues -- 1.56058 1.56408 1.56513 1.57374 1.58092 Alpha virt. eigenvalues -- 1.59295 1.59700 1.59998 1.61069 1.62511 Alpha virt. eigenvalues -- 1.63198 1.63855 1.65770 1.66191 1.66348 Alpha virt. eigenvalues -- 1.67050 1.67488 1.67963 1.69856 1.70239 Alpha virt. eigenvalues -- 1.70460 1.71748 1.71937 1.72774 1.73118 Alpha virt. eigenvalues -- 1.75105 1.75567 1.76552 1.76739 1.78398 Alpha virt. eigenvalues -- 1.78662 1.78993 1.79252 1.80752 1.81161 Alpha virt. eigenvalues -- 1.82827 1.83360 1.84199 1.84808 1.85887 Alpha virt. eigenvalues -- 1.86280 1.87099 1.87664 1.88136 1.89000 Alpha virt. eigenvalues -- 1.89375 1.89884 1.91968 1.93162 1.94501 Alpha virt. eigenvalues -- 1.95327 1.95784 1.97338 1.98297 1.98623 Alpha virt. eigenvalues -- 1.98909 2.00212 2.00977 2.01618 2.03250 Alpha virt. eigenvalues -- 2.03758 2.04044 2.04904 2.05291 2.05984 Alpha virt. eigenvalues -- 2.06857 2.07274 2.08288 2.08884 2.09615 Alpha virt. eigenvalues -- 2.10398 2.11748 2.13136 2.14346 2.15184 Alpha virt. eigenvalues -- 2.15752 2.16815 2.17372 2.18026 2.18878 Alpha virt. eigenvalues -- 2.20172 2.22449 2.23665 2.24500 2.25656 Alpha virt. eigenvalues -- 2.26703 2.27987 2.28952 2.29480 2.29908 Alpha virt. eigenvalues -- 2.31702 2.32862 2.34116 2.35290 2.35616 Alpha virt. eigenvalues -- 2.36634 2.37670 2.38722 2.39728 2.40457 Alpha virt. eigenvalues -- 2.41637 2.43569 2.44349 2.44429 2.45673 Alpha virt. eigenvalues -- 2.46735 2.47931 2.48612 2.49715 2.51670 Alpha virt. eigenvalues -- 2.52046 2.52891 2.53230 2.54317 2.54506 Alpha virt. eigenvalues -- 2.56159 2.57421 2.59245 2.59797 2.60970 Alpha virt. eigenvalues -- 2.62069 2.63618 2.64781 2.65416 2.66214 Alpha virt. eigenvalues -- 2.67284 2.69414 2.70287 2.72770 2.74318 Alpha virt. eigenvalues -- 2.75477 2.76617 2.79054 2.80487 2.81774 Alpha virt. eigenvalues -- 2.82682 2.83249 2.86753 2.86976 2.87385 Alpha virt. eigenvalues -- 2.87674 2.88162 2.88943 2.89783 2.90469 Alpha virt. eigenvalues -- 2.91555 2.92225 2.92435 2.93973 2.94167 Alpha virt. eigenvalues -- 2.94593 2.94918 2.95579 2.96604 2.96853 Alpha virt. eigenvalues -- 2.99371 2.99933 3.01901 3.02156 3.02568 Alpha virt. eigenvalues -- 3.05299 3.05829 3.07167 3.08029 3.09529 Alpha virt. eigenvalues -- 3.09842 3.10572 3.11806 3.12060 3.13114 Alpha virt. eigenvalues -- 3.13407 3.14437 3.15503 3.16670 3.16822 Alpha virt. eigenvalues -- 3.16939 3.18165 3.19731 3.20940 3.22335 Alpha virt. eigenvalues -- 3.23245 3.24025 3.25809 3.25998 3.27068 Alpha virt. eigenvalues -- 3.27771 3.28644 3.28996 3.30047 3.30153 Alpha virt. eigenvalues -- 3.31258 3.32200 3.32476 3.33832 3.34150 Alpha virt. eigenvalues -- 3.34832 3.35257 3.35912 3.37022 3.38549 Alpha virt. eigenvalues -- 3.38630 3.38922 3.39668 3.40198 3.40843 Alpha virt. eigenvalues -- 3.41379 3.41528 3.42204 3.42931 3.43496 Alpha virt. eigenvalues -- 3.43744 3.44316 3.44975 3.45781 3.46403 Alpha virt. eigenvalues -- 3.46736 3.47089 3.47475 3.48126 3.48495 Alpha virt. eigenvalues -- 3.49264 3.50758 3.50975 3.51433 3.52418 Alpha virt. eigenvalues -- 3.52686 3.53743 3.54919 3.55209 3.55691 Alpha virt. eigenvalues -- 3.56620 3.56892 3.57761 3.58088 3.58427 Alpha virt. eigenvalues -- 3.59395 3.59563 3.60139 3.60458 3.60732 Alpha virt. eigenvalues -- 3.62158 3.62569 3.63054 3.63602 3.64333 Alpha virt. eigenvalues -- 3.64479 3.64827 3.65292 3.66282 3.66576 Alpha virt. eigenvalues -- 3.67364 3.67764 3.68239 3.68575 3.69533 Alpha virt. eigenvalues -- 3.70279 3.70566 3.71006 3.71301 3.73062 Alpha virt. eigenvalues -- 3.73083 3.74558 3.75395 3.75698 3.76553 Alpha virt. eigenvalues -- 3.76720 3.77440 3.78020 3.78769 3.79607 Alpha virt. eigenvalues -- 3.80446 3.81342 3.82359 3.82611 3.83687 Alpha virt. eigenvalues -- 3.84433 3.85803 3.86257 3.86982 3.87396 Alpha virt. eigenvalues -- 3.88234 3.88645 3.90341 3.90886 3.91817 Alpha virt. eigenvalues -- 3.92098 3.93695 3.96181 3.96615 3.97216 Alpha virt. eigenvalues -- 3.99307 4.00116 4.00421 4.01199 4.02653 Alpha virt. eigenvalues -- 4.03927 4.04598 4.05941 4.05961 4.06491 Alpha virt. eigenvalues -- 4.06872 4.07201 4.08243 4.09447 4.10383 Alpha virt. eigenvalues -- 4.11415 4.12504 4.14914 4.15388 4.15507 Alpha virt. eigenvalues -- 4.17792 4.19088 4.19319 4.20544 4.22488 Alpha virt. eigenvalues -- 4.24181 4.24315 4.28113 4.30754 4.31263 Alpha virt. eigenvalues -- 4.35198 4.38178 4.39532 4.42601 4.48472 Alpha virt. eigenvalues -- 4.49406 4.50779 4.53221 4.55885 4.57355 Alpha virt. eigenvalues -- 4.63033 4.66867 4.67817 4.74104 4.79418 Alpha virt. eigenvalues -- 4.79993 4.80459 4.80837 4.82772 4.85459 Alpha virt. eigenvalues -- 4.87522 4.95271 4.98289 5.01025 5.01547 Alpha virt. eigenvalues -- 5.04659 5.04821 5.06930 5.09165 5.10451 Alpha virt. eigenvalues -- 5.10999 5.11878 5.14451 5.16212 5.17886 Alpha virt. eigenvalues -- 5.20329 5.21549 5.25488 5.26659 5.27409 Alpha virt. eigenvalues -- 5.30850 5.33773 5.35882 5.40132 5.45651 Alpha virt. eigenvalues -- 5.51415 5.53088 5.58856 5.61392 5.67278 Alpha virt. eigenvalues -- 5.73704 5.77088 5.93587 5.94656 6.35745 Alpha virt. eigenvalues -- 6.43259 6.50360 6.61638 6.76298 6.82715 Alpha virt. eigenvalues -- 6.99243 7.11997 7.15903 7.27478 7.51465 Alpha virt. eigenvalues -- 8.15232 8.25653 8.26273 8.27089 8.29204 Alpha virt. eigenvalues -- 8.29898 8.34754 8.35378 8.35561 8.37213 Alpha virt. eigenvalues -- 8.39708 8.40966 8.41887 8.42879 8.43260 Alpha virt. eigenvalues -- 8.46301 8.48793 8.49118 8.49933 8.50916 Alpha virt. eigenvalues -- 8.51723 8.52339 8.53227 8.54673 8.55082 Alpha virt. eigenvalues -- 8.56155 8.57363 8.57979 8.59214 8.61616 Alpha virt. eigenvalues -- 8.65675 8.66336 8.66926 8.68821 8.69120 Alpha virt. eigenvalues -- 8.70410 8.70634 8.73355 8.74991 8.75891 Alpha virt. eigenvalues -- 8.76363 8.77805 8.78346 8.80500 8.83373 Alpha virt. eigenvalues -- 8.83655 8.85473 8.87305 8.89456 8.90079 Alpha virt. eigenvalues -- 8.94169 8.96999 9.07458 9.14372 9.18545 Alpha virt. eigenvalues -- 9.20548 9.24549 9.27539 9.49792 9.57615 Alpha virt. eigenvalues -- 9.75198 9.79734 17.34481 17.73458 17.84874 Alpha virt. eigenvalues -- 23.70820 23.72675 23.86075 23.89909 23.97419 Alpha virt. eigenvalues -- 23.99819 24.01495 24.02131 24.03015 24.05187 Alpha virt. eigenvalues -- 24.06076 24.06555 24.08177 24.09990 24.13487 Alpha virt. eigenvalues -- 24.16031 24.17069 24.18922 24.19496 24.24143 Alpha virt. eigenvalues -- 24.24641 24.27951 35.61073 35.61983 35.72538 Alpha virt. eigenvalues -- 35.74627 35.86824 50.17314 66.86477 66.90476 Alpha virt. eigenvalues -- 189.37375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.472249 -0.006175 0.000007 0.014823 -0.011514 -0.004668 2 F -0.006175 9.275484 0.000161 -0.003915 -0.001351 -0.001830 3 F 0.000007 0.000161 9.353174 0.002827 0.000616 0.000087 4 O 0.014823 -0.003915 0.002827 8.393319 0.037340 -0.021894 5 N -0.011514 -0.001351 0.000616 0.037340 6.696207 -0.214489 6 N -0.004668 -0.001830 0.000087 -0.021894 -0.214489 7.472829 7 N 0.000220 -0.000079 0.000709 -0.004820 0.036874 -0.030347 8 N -0.174228 0.000007 -0.000022 0.021952 -0.010070 0.006772 9 N 0.000046 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004042 -0.002521 0.000842 0.015129 -0.014467 0.282751 11 C -0.006817 -0.008944 -0.009298 -0.023584 0.355985 -0.143552 12 C 0.177504 -0.076458 -0.000651 -0.076587 -0.389388 -0.103195 13 C 0.099582 -0.139029 -0.031833 0.240847 -0.094795 -0.001809 14 C 0.172710 -0.031255 0.002664 -0.116577 -0.006046 -0.027689 15 C -0.064847 -0.027073 -0.003619 0.118129 -0.003780 -0.002080 16 C -1.282393 0.028879 0.000062 -0.034152 0.009477 0.002335 17 C -2.813617 -0.001925 -0.000003 -0.053475 0.002314 0.020177 18 C 2.390435 0.005016 0.000009 -0.022479 -0.000025 -0.017430 19 C -0.014396 0.000000 0.000000 -0.000140 -0.000168 0.000263 20 C 0.272126 -0.000043 -0.000002 0.013636 0.000854 -0.000498 21 C -0.215893 -0.000013 0.000000 0.000909 -0.000321 0.001969 22 C -0.024112 -0.000002 0.000000 0.002699 -0.000200 0.000269 23 C -0.033485 -0.000001 0.000000 0.001090 -0.000699 0.000764 24 C -0.050203 -0.000004 0.000002 -0.008218 0.000813 -0.000524 25 C 0.274235 0.000052 -0.000002 0.018408 -0.000774 -0.006715 26 C -0.018318 0.003647 -0.062678 -0.034121 0.068951 0.083687 27 C 0.037435 0.033076 -0.024233 -0.041765 0.154553 0.041226 28 C 0.017271 0.002790 0.264452 0.066409 0.036924 -0.010920 29 C -0.004814 0.082810 -0.172202 0.029570 0.031946 0.011132 30 C -0.028521 0.039605 0.024783 -0.016169 0.028880 -0.009218 31 C -0.094663 0.155514 0.023342 -0.047594 0.092256 -0.000988 32 H 0.000307 -0.000067 -0.000020 0.001144 0.011688 -0.028546 33 H -0.000247 0.004006 -0.000853 -0.000994 -0.041523 0.000033 34 H 0.000363 -0.002173 0.000729 0.079779 -0.080729 0.111676 35 H -0.153554 0.021107 0.000158 -0.015858 -0.001962 -0.007864 36 H -0.192167 -0.000036 0.000000 -0.000234 -0.000615 0.000508 37 H 0.010806 0.000003 0.000000 -0.000121 0.000156 -0.000145 38 H 0.000448 0.000000 0.000000 0.000024 0.000006 0.000006 39 H 0.000017 0.000000 0.000000 -0.000221 -0.000067 0.000341 40 H 0.004938 0.000041 -0.000011 0.002594 0.003858 -0.008438 41 H -0.000205 -0.001616 -0.022087 -0.001214 0.011010 -0.015480 42 H 0.000026 -0.001496 -0.012599 -0.000401 0.000032 -0.000149 43 H 0.000916 -0.022565 -0.001665 0.000122 -0.001662 0.000185 44 H 0.000600 0.000730 -0.000090 0.003095 0.024137 -0.019873 45 H -0.067343 -0.003114 0.000027 0.002537 -0.093788 0.046299 46 H -0.009066 -0.001294 0.000762 -0.014654 -0.001972 0.001731 47 H 0.007279 0.000493 -0.000207 -0.000515 -0.000366 0.000498 48 H 0.005943 0.003007 -0.001268 0.004405 0.001140 -0.001704 7 8 9 10 11 12 1 S 0.000220 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-0.002983 0.007887 -0.092483 18 C 0.000824 -0.247044 -0.003382 0.001430 -0.014682 -0.082784 19 C -0.000003 0.000136 -0.175715 -0.000127 0.000064 0.000655 20 C 0.000118 -0.209360 0.022357 -0.000892 -0.000144 0.004182 21 C -0.000062 -0.072667 0.002432 -0.000580 0.000622 -0.008105 22 C -0.000006 -0.024888 -0.043345 -0.000095 0.000178 0.002857 23 C -0.000004 0.019193 0.553667 -0.000165 0.000055 0.004511 24 C -0.000044 0.055978 -0.025431 -0.000334 0.001006 -0.002179 25 C -0.000023 0.112595 0.005349 0.001980 -0.000383 0.036568 26 C -0.014758 0.035921 -0.000002 0.054951 0.158509 -1.490440 27 C -0.011746 -0.017760 0.000000 0.030468 0.026483 -1.192829 28 C 0.014858 -0.002034 0.000000 0.011745 -0.114985 0.262671 29 C -0.007146 0.000534 0.000000 0.002064 0.055430 -0.250558 30 C 0.001367 -0.004625 0.000000 -0.004284 0.004915 -0.405959 31 C -0.006421 0.001953 0.000000 -0.003680 0.022880 -0.706501 32 H -0.021317 0.000149 0.000000 0.410881 -0.025104 0.037307 33 H -0.001869 -0.000096 0.000000 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-0.022565 0.000730 -0.003114 -0.001294 0.000493 0.003007 3 F -0.001665 -0.000090 0.000027 0.000762 -0.000207 -0.001268 4 O 0.000122 0.003095 0.002537 -0.014654 -0.000515 0.004405 5 N -0.001662 0.024137 -0.093788 -0.001972 -0.000366 0.001140 6 N 0.000185 -0.019873 0.046299 0.001731 0.000498 -0.001704 7 N 0.000140 -0.004787 0.004712 -0.000082 0.000058 0.000192 8 N -0.000092 0.014492 -0.036994 -0.007766 0.008636 0.004876 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C -0.000184 0.006319 -0.032333 -0.001398 0.000360 0.000849 11 C 0.000982 0.039699 0.011444 0.004376 -0.001031 -0.006431 12 C 0.006308 0.397567 0.258419 -0.009703 -0.027137 0.009275 13 C 0.010352 -0.116241 -0.074437 -0.014673 -0.009421 0.006970 14 C -0.001889 0.019621 0.073631 0.021528 -0.071567 -0.113635 15 C 0.003992 0.004103 -0.073818 0.301238 0.504494 0.479238 16 C -0.002771 -0.011813 0.194068 0.039468 0.005616 -0.069237 17 C 0.000002 -0.009250 0.050828 -0.002992 0.013941 -0.011766 18 C -0.000556 0.007039 -0.086568 -0.022537 -0.036097 0.004684 19 C 0.000000 0.000042 0.001620 0.000180 -0.000043 -0.000017 20 C -0.000014 -0.000551 0.002950 -0.002222 -0.003518 0.002248 21 C -0.000012 -0.000605 0.000910 0.002353 -0.002386 -0.000029 22 C 0.000000 -0.000110 -0.001078 0.000544 -0.000303 0.000076 23 C 0.000001 -0.000048 0.004764 0.001225 -0.000353 -0.000153 24 C 0.000006 0.000299 0.005800 0.000802 0.001514 -0.001305 25 C 0.000019 0.000530 -0.006639 0.006706 0.001628 -0.001707 26 C -0.007103 0.024993 -0.082471 0.031648 0.017139 0.011794 27 C 0.007615 -0.011631 0.015324 0.015684 -0.004159 0.029691 28 C -0.014384 -0.002320 0.004620 -0.006862 -0.008016 -0.001012 29 C -0.104184 0.008159 -0.001517 -0.001340 0.002208 0.008457 30 C 0.393220 0.023821 -0.002855 0.002344 0.002553 0.009437 31 C 0.002335 0.013091 -0.019489 -0.003002 0.010282 0.042601 32 H -0.000035 0.001781 -0.004551 -0.000123 0.000021 0.000027 33 H -0.000476 -0.021550 0.017859 0.000163 -0.000235 -0.000392 34 H 0.000147 -0.012616 0.031604 0.011184 0.001471 -0.005929 35 H -0.006322 -0.025746 0.018424 0.004643 -0.033225 -0.017662 36 H -0.000002 -0.000904 -0.001324 -0.000797 0.001460 -0.000446 37 H 0.000000 0.000260 0.000712 0.000446 -0.000438 0.000010 38 H 0.000000 -0.000009 -0.000174 -0.000044 0.000036 0.000001 39 H 0.000000 -0.000006 0.000026 0.000254 -0.000044 -0.000021 40 H 0.000000 0.001023 -0.005236 -0.006944 0.001786 0.001081 41 H 0.001612 0.001728 -0.006118 -0.002930 0.000027 0.000384 42 H 0.004319 -0.000039 -0.000254 -0.000191 0.000087 -0.000382 43 H 0.664343 -0.002680 0.000788 0.000321 0.000197 -0.001515 44 H -0.002680 0.734400 -0.111058 -0.003085 0.001195 0.003387 45 H 0.000788 -0.111058 0.831266 0.009848 -0.005358 -0.006481 46 H 0.000321 -0.003085 0.009848 0.659491 -0.022007 -0.034911 47 H 0.000197 0.001195 -0.005358 -0.022007 0.607291 -0.004501 48 H -0.001515 0.003387 -0.006481 -0.034911 -0.004501 0.620522 Mulliken charges: 1 1 S -0.693079 2 F -0.323448 3 F -0.332068 4 O -0.531089 5 N 0.364755 6 N -0.405490 7 N -0.442657 8 N -0.161321 9 N -0.285906 10 C 0.317345 11 C 0.252260 12 C -0.327184 13 C -0.027794 14 C -0.037362 15 C -0.344031 16 C 1.068883 17 C 0.668584 18 C -0.260158 19 C -0.680312 20 C 0.663061 21 C -0.138732 22 C -0.270508 23 C 0.930469 24 C -0.428205 25 C -0.016166 26 C 0.414803 27 C -0.240495 28 C -0.021214 29 C 0.106173 30 C -0.265211 31 C 0.204275 32 H 0.016266 33 H 0.040650 34 H 0.502688 35 H 0.070361 36 H 0.027267 37 H 0.014440 38 H 0.062681 39 H 0.076270 40 H -0.023715 41 H 0.033975 42 H 0.068795 43 H 0.070187 44 H 0.022901 45 H 0.134525 46 H 0.053658 47 H 0.040659 48 H 0.030213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.693079 2 F -0.323448 3 F -0.332068 4 O -0.028401 5 N 0.364755 6 N -0.405490 7 N -0.442657 8 N -0.161321 9 N -0.285906 10 C 0.333612 11 C 0.292910 12 C -0.169758 13 C -0.027794 14 C 0.032998 15 C -0.219501 16 C 1.068883 17 C 0.695851 18 C -0.260158 19 C -0.680312 20 C 0.663061 21 C -0.124292 22 C -0.207827 23 C 0.930469 24 C -0.351935 25 C -0.039881 26 C 0.414803 27 C -0.206520 28 C -0.021214 29 C 0.174968 30 C -0.195023 31 C 0.204275 Electronic spatial extent (au): = 100151.1742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4919 Y= 0.8395 Z= -3.1949 Tot= 11.9572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.5976 YY= -198.2183 ZZ= -239.5043 XY= -92.9375 XZ= -86.7694 YZ= -4.9490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8425 YY= 16.2218 ZZ= -25.0642 XY= -92.9375 XZ= -86.7694 YZ= -4.9490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -307.8902 YYY= -5199.7899 ZZZ= -4018.3731 XYY= -967.4161 XXY= -1712.7071 XXZ= -1235.5915 XZZ= -985.5620 YZZ= -1581.4928 YYZ= -1204.6302 XYZ= -530.9742 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4208.9849 YYYY= -95881.0783 ZZZZ= -60836.1560 XXXY= -2243.0426 XXXZ= -2876.5017 YYYX= -11442.6390 YYYZ= -27481.1216 ZZZX= -12397.0418 ZZZY= -24367.2452 XXYY= -16495.8507 XXZZ= -11155.5598 YYZZ= -22014.4725 XXYZ= -8557.4492 YYXZ= -4729.2809 ZZXY= -5235.8243 N-N= 3.103200053310D+03 E-N=-1.041443669381D+04 KE= 1.789441613592D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\03-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=chlorobenzene)\\Isavuconazole_GALJUC_2113413_opt _chlorobenzene_UV\\0,1\S,0,-2.978058,7.97514,6.703456\F,0,-2.001039,10 .820085,2.785334\F,0,2.379407,9.352899,-0.091264\O,0,1.104267,8.429398 ,4.460074\N,0,1.12223,11.238735,5.082298\N,0,2.151703,10.963245,5.9299 92\N,0,2.681974,12.705554,4.573748\N,0,-0.489161,7.369676,6.503327\N,0 ,3.757957,4.172086,12.012738\C,0,3.055473,11.867769,5.582853\C,0,1.461 661,12.276558,4.286199\C,0,-0.097871,10.448764,5.106087\C,0,-0.043797, 9.199695,4.168016\C,0,-1.346251,8.336027,4.376291\C,0,-1.367685,7.1031 83,3.448657\C,0,-1.469775,7.886993,5.813573\C,0,-2.190616,7.267305,8.0 67872\C,0,-0.869421,7.017631,7.789136\C,0,2.975913,4.656471,11.299356\ C,0,0.119487,6.418436,8.703006\C,0,-0.123853,6.332834,10.085799\C,0,0. 805498,5.754644,10.939025\C,0,2.012669,5.251616,10.422355\C,0,2.270936 ,5.33864,9.044011\C,0,1.332034,5.916213,8.19892\C,0,0.074512,9.649257, 2.708281\C,0,1.188534,9.290264,1.941011\C,0,1.290359,9.71668,0.622804\ C,0,0.318981,10.499677,0.012655\C,0,-0.796942,10.86565,0.764548\C,0,-0 .895964,10.438881,2.081598\H,0,4.014323,11.929469,6.079302\H,0,0.79942 5,12.681939,3.534751\H,0,0.940142,7.994703,5.320506\H,0,-2.206332,8.96 7448,4.141054\H,0,-2.741279,7.060761,8.973417\H,0,-1.039635,6.735691,1 0.504439\H,0,0.60794,5.69689,12.003615\H,0,3.201426,4.951796,8.643384\ H,0,1.53017,5.975207,7.135504\H,0,1.968026,8.681265,2.378715\H,0,0.434 959,10.812063,-1.018616\H,0,-1.5887,11.474965,0.343877\H,0,-0.933574,1 1.092788,4.830143\H,0,-0.234103,10.124426,6.137955\H,0,-0.485603,6.482 784,3.6211\H,0,-2.260326,6.50166,3.638929\H,0,-1.379382,7.40915,2.4001 27\\Version=ES64L-G09RevD.01\HF=-1795.8671557\RMSD=3.242e-09\PG=C01 [X (C22H17F2N5O1S1)]\\@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 1 days 18 hours 58 minutes 12.1 seconds. File lengths (MBytes): RWF= 2309 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 3 05:34:49 2024.