Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_dmso_UV.com Output=isavuconazole_2113413_B3LYP_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-111489.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= 111491. 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 29-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_B3LYP_dmso_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dms o) ---------------------------------------------------------------------- 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=21,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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_2113413_B3LYP_dmso_UV ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1763 5.33437 7.72957 F -0.34979 7.4494 1.36593 F 2.90162 10.17329 4.80884 O 2.66969 5.92274 5.01415 H 1.7215 5.72667 4.96914 N 5.25699 6.04966 1.66871 N 4.96035 8.13007 2.52897 N 4.75652 7.18031 3.48641 N 1.85291 7.72116 8.75418 N -0.04999 9.151 15.99995 C 5.25646 7.39929 1.4652 C 4.93515 5.95241 2.94995 C 4.37619 7.54772 4.83638 C 2.85718 7.32563 5.11387 C 1.97688 8.11116 4.07723 C 1.16923 7.41452 3.16799 C 0.42887 8.13738 2.23988 C 0.42266 9.53548 2.2185 C 1.24827 10.22451 3.09748 C 2.01016 9.50638 3.98317 C 2.50125 7.84064 6.46176 C 2.16902 7.11806 7.59198 C 1.76055 5.49296 9.36319 C 1.63023 6.84328 9.74462 C 1.27178 7.31759 11.09508 C 1.09059 6.42443 12.16478 C 0.75078 6.89116 13.42798 C 0.5866 8.27007 13.64168 C 0.76731 9.17251 12.57888 C 1.10661 8.69562 11.32056 C 0.23545 8.75593 14.94304 H 5.48626 7.85473 0.51155 H 4.82157 5.04392 3.52223 H 1.13697 6.33301 3.13217 H -0.26616 10.03742 1.53961 H 2.50049 8.9176 6.58591 H 1.62259 4.61435 9.97737 H 1.21645 5.35715 12.02412 H 0.61352 6.19547 14.2478 H 0.64096 10.23643 12.74454 H 1.2464 9.3862 10.49784 H 4.62804 8.59623 4.97362 H 4.94059 6.9381 5.54523 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176298 5.334368 7.729568 2 9 0 -0.349786 7.449403 1.365927 3 9 0 2.901618 10.173295 4.808844 4 8 0 2.669685 5.922741 5.014148 5 1 0 1.721496 5.726665 4.969135 6 7 0 5.256991 6.049663 1.668705 7 7 0 4.960354 8.130070 2.528972 8 7 0 4.756518 7.180311 3.486406 9 7 0 1.852908 7.721156 8.754183 10 7 0 -0.049985 9.150996 15.999950 11 6 0 5.256462 7.399290 1.465196 12 6 0 4.935151 5.952412 2.949948 13 6 0 4.376193 7.547715 4.836379 14 6 0 2.857181 7.325631 5.113867 15 6 0 1.976883 8.111163 4.077228 16 6 0 1.169229 7.414524 3.167991 17 6 0 0.428874 8.137378 2.239876 18 6 0 0.422663 9.535481 2.218497 19 6 0 1.248274 10.224511 3.097479 20 6 0 2.010155 9.506375 3.983167 21 6 0 2.501249 7.840641 6.461758 22 6 0 2.169018 7.118060 7.591983 23 6 0 1.760546 5.492964 9.363193 24 6 0 1.630231 6.843277 9.744623 25 6 0 1.271779 7.317591 11.095078 26 6 0 1.090592 6.424433 12.164779 27 6 0 0.750781 6.891156 13.427981 28 6 0 0.586604 8.270073 13.641677 29 6 0 0.767309 9.172511 12.578875 30 6 0 1.106612 8.695615 11.320556 31 6 0 0.235452 8.755925 14.943040 32 1 0 5.486258 7.854725 0.511554 33 1 0 4.821569 5.043916 3.522225 34 1 0 1.136967 6.333009 3.132167 35 1 0 -0.266159 10.037416 1.539614 36 1 0 2.500489 8.917597 6.585911 37 1 0 1.622587 4.614351 9.977373 38 1 0 1.216446 5.357152 12.024125 39 1 0 0.613520 6.195468 14.247799 40 1 0 0.640956 10.236428 12.744540 41 1 0 1.246399 9.386204 10.497835 42 1 0 4.628042 8.596234 4.973621 43 1 0 4.940594 6.938104 5.545226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165919 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975683 4.261825 0.000000 5 H 2.825019 4.499016 4.603357 0.969296 0.000000 6 N 6.836401 5.786786 5.693206 4.231105 4.847359 7 N 6.527872 5.478464 3.689306 4.036777 4.713911 8 N 5.298062 5.535628 3.761310 2.875822 3.677354 9 N 2.617475 7.714405 4.762193 4.229572 4.280403 10 N 9.376684 14.735669 11.618860 11.768861 11.685164 11 C 7.279675 5.607351 4.941698 4.633214 5.250833 12 C 5.553199 5.716700 5.040496 3.064986 3.802059 13 C 4.255465 5.864178 3.011445 2.363115 3.221997 14 C 3.357175 4.934269 2.864298 1.418872 1.966576 15 C 4.592379 3.633520 2.375455 2.479311 2.558623 16 C 5.113631 2.357129 3.647518 2.808039 2.529424 17 C 6.406799 1.357722 4.105973 4.197909 3.864099 18 C 7.148181 2.382283 3.641692 5.090841 4.874429 19 C 6.799336 3.640507 2.380113 4.919274 4.894656 20 C 5.609703 4.080490 1.386085 3.786863 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702745 22 C 1.789005 6.724428 4.197264 2.885254 3.002597 23 C 1.693143 8.499260 6.629452 4.463791 4.400442 24 C 2.575935 8.630782 6.088297 4.930035 4.905144 25 C 4.009736 9.864240 7.094234 6.393548 6.345114 26 C 4.694475 10.942598 8.452429 7.340079 7.256873 27 C 6.076808 12.125017 9.470378 8.684043 8.593626 28 C 6.789589 12.338734 9.327405 9.180602 9.108781 29 C 6.342899 11.399439 8.119743 8.450156 8.407881 30 C 5.033627 10.137494 6.914331 7.064192 7.037989 31 C 8.216332 13.652381 10.574465 10.608267 10.529175 32 H 8.331132 5.912161 5.524747 5.651460 6.210644 33 H 4.978309 6.097450 5.626023 2.762023 3.488574 34 H 4.818048 2.564444 4.546761 2.461584 2.020836 35 H 8.148606 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126001 2.212611 3.386477 3.660989 37 H 2.424386 9.278188 7.697498 5.238502 5.131225 38 H 4.400574 10.973959 8.837156 7.181335 7.082690 39 H 6.758040 12.978557 10.495350 9.463747 9.356334 40 H 7.178956 11.756782 8.251657 9.081993 9.053312 41 H 4.994536 9.470520 5.976946 6.640191 6.647140 42 H 4.924029 6.253755 2.344102 3.314268 4.084416 43 H 3.871001 6.761367 3.894373 2.543626 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036521 6.969698 6.039283 0.000000 10 N 15.593808 14.408783 13.548980 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050907 15.571960 12 C 1.324622 2.218119 1.351826 6.805720 14.331262 13 C 3.613049 2.450410 1.449848 4.663286 12.115564 14 C 4.388203 3.428140 2.505440 3.796960 11.414481 15 C 4.561784 3.361332 2.990305 4.694825 12.138400 16 C 4.562949 3.910624 3.609001 5.636220 13.006190 17 C 5.291078 4.540698 4.604163 6.681116 13.805664 18 C 5.985309 4.760485 5.092810 6.931996 13.794915 19 C 5.961591 4.299933 4.661137 6.215357 13.011982 20 C 5.277076 3.565469 3.633160 5.096501 12.197276 21 C 5.811633 4.647340 3.791437 2.385338 9.960067 22 C 6.764782 5.869395 4.853328 1.346981 8.930325 23 C 8.469958 7.993727 6.808789 2.311766 7.791390 24 C 8.888400 8.050539 7.003752 1.342098 6.875886 25 C 10.312423 9.361831 8.369835 2.445478 5.400574 26 C 11.298978 10.522976 9.451165 3.727570 4.841859 27 C 12.621197 11.749205 10.722148 4.873189 3.516124 28 C 13.042039 11.943262 11.032012 5.078625 2.596675 29 C 12.204148 10.939326 10.126976 4.232402 3.517412 30 C 10.834433 9.615774 8.774501 2.844784 4.841675 31 C 14.448103 13.297574 12.416806 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008885 16.499113 33 H 2.153290 3.245021 2.137685 6.584371 14.010488 34 H 4.381393 4.267501 3.734241 5.834945 13.226101 35 H 6.813518 5.650950 6.097568 7.868006 14.489092 36 H 6.324734 4.809354 4.208891 2.559734 9.756204 37 H 9.181665 8.887049 7.651034 3.346861 7.723346 38 H 11.137338 10.576571 9.420651 4.084865 5.639529 39 H 13.409574 12.647868 11.573328 5.834691 3.499345 40 H 12.708694 11.289454 10.582568 4.870151 3.500465 41 H 10.255286 8.881110 8.145369 2.486073 5.657668 42 H 4.219368 2.510787 2.057463 4.770721 11.990481 43 H 3.989593 3.243295 2.081175 4.521546 11.794237 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532992 0.000000 14 C 4.367468 3.299430 1.560038 0.000000 15 C 4.252659 3.831751 2.578851 1.570543 0.000000 16 C 4.427778 4.045675 3.617441 2.577502 1.401543 17 C 4.944746 5.058143 4.761392 3.849082 2.402682 18 C 5.338201 5.808266 5.141490 4.381037 2.810545 19 C 5.168345 5.644967 4.469104 3.880452 2.440701 20 C 4.617196 4.717393 3.187861 2.598380 1.398775 21 C 5.722903 4.671413 2.498615 1.486181 2.456446 22 C 6.866507 5.527994 3.556625 2.580254 3.657413 23 C 8.844991 7.170699 5.617442 4.755844 5.902812 24 C 9.055805 7.608137 5.668104 4.814766 5.817823 25 C 10.422044 9.034775 6.990111 6.187766 7.097686 26 C 11.523276 9.995827 8.109401 7.324504 8.308974 27 C 12.793263 11.321633 9.348278 8.587793 9.509381 28 C 13.070292 11.772616 9.613327 8.875305 9.666272 29 C 12.116545 10.975253 8.695415 7.968995 8.652603 30 C 10.771715 9.604684 7.352033 6.592749 7.318795 31 C 14.446566 13.182606 10.988635 10.272869 11.023347 32 H 1.081508 3.141382 4.475557 5.326657 5.009541 33 H 3.157259 1.079707 2.862581 3.405638 4.219985 34 H 4.570119 3.821552 3.856480 2.805632 2.181841 35 H 6.120832 6.762391 6.214395 5.466655 3.896302 36 H 6.010188 5.285842 2.907869 2.197384 2.686632 37 H 9.665303 7.883412 6.528154 5.703416 6.867673 38 H 11.488387 9.824652 8.151458 7.370114 8.444881 39 H 13.652877 12.098637 10.225513 9.473120 10.438829 40 H 12.513027 11.520718 9.149873 8.462362 9.023511 41 H 10.080526 9.075705 6.725157 5.985624 6.586618 42 H 3.759871 3.343555 1.087040 2.184044 2.840327 43 H 4.118144 2.776164 1.092080 2.162604 3.509226 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388886 0.000000 20 C 2.397396 2.722805 2.373824 1.371359 0.000000 21 C 3.578373 4.712439 5.019787 4.309426 3.026426 22 C 4.545236 5.719454 6.145570 5.540611 4.330455 23 C 6.513262 7.714138 8.317365 7.868236 6.716729 24 C 6.617472 7.709681 8.083858 7.467473 6.358523 25 C 7.928343 8.932925 9.188783 8.509543 7.477650 26 C 9.051445 10.093352 10.442858 9.832669 8.791060 27 C 10.281848 11.261900 11.521834 10.866371 9.880785 28 C 10.524710 11.403664 11.494224 10.744196 9.840821 29 C 9.582108 10.396198 10.372462 9.551696 8.691509 30 C 8.252844 9.123032 9.166277 8.365201 7.437136 31 C 11.887938 12.719685 12.749775 11.979143 11.127963 32 H 5.087944 5.352020 5.601660 5.501218 5.182985 33 H 4.368621 5.523558 6.420610 6.307726 5.294342 34 H 1.082589 2.133852 3.406002 3.893248 3.399546 35 H 3.404631 2.140930 1.089631 2.180701 3.381503 36 H 3.964046 4.877330 4.875802 3.930041 2.713183 37 H 7.376597 8.585192 9.265932 8.885209 7.746781 38 H 9.092091 10.202032 10.688258 10.167458 9.083118 39 H 11.160513 12.165333 12.485841 11.872899 10.875448 40 H 9.997625 10.714427 10.551614 9.666166 8.897715 41 H 7.590790 8.391770 8.321554 7.447686 6.560386 42 H 4.076779 5.031592 5.114500 4.194523 2.943244 43 H 4.483460 5.720071 6.182653 5.515901 4.198037 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539860 2.235991 1.409190 0.000000 25 C 4.822119 3.621674 2.562730 1.475531 0.000000 26 C 6.043182 4.749167 3.027434 2.514716 1.405283 27 C 7.245269 6.010138 4.415548 3.787196 2.428111 28 C 7.443219 6.358456 5.234109 4.279245 2.803900 29 C 6.496118 5.572670 4.986602 3.768680 2.428348 30 C 5.126784 4.185647 3.809970 2.487750 1.406083 31 C 8.826309 7.775559 6.641349 5.712020 4.236696 32 H 6.656982 7.853613 9.889912 10.056915 11.404443 33 H 4.674014 5.282143 6.609721 7.220843 8.667105 34 H 3.901333 4.644501 6.318244 6.650433 8.024682 35 H 6.059032 7.147300 9.271891 9.006719 10.053337 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241058 2.946156 38 H 6.225621 4.863340 2.719384 2.752438 2.170141 39 H 8.178787 6.897147 5.066415 4.661754 3.410589 40 H 6.976664 6.213537 5.931900 4.635908 3.411491 41 H 4.500370 3.799958 4.087674 2.679764 2.153254 42 H 2.703465 3.884278 6.092714 5.901033 7.097300 43 H 2.757718 3.450106 5.174747 5.348124 6.663713 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434304 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726373 2.457302 1.432796 2.458799 3.726251 32 H 12.536557 13.790841 14.020672 13.024027 11.692858 33 H 9.514187 10.867733 11.434436 10.747336 9.378154 34 H 9.033194 10.318161 10.700697 9.871155 8.522473 35 H 11.304360 12.339627 12.260124 11.121214 9.967535 36 H 6.271160 7.347235 7.339351 6.243758 4.940550 37 H 2.888626 4.224995 5.278701 5.317531 4.327480 38 H 1.083841 2.130921 3.390912 3.881551 3.413562 39 H 2.149185 1.083939 2.161503 3.416393 3.881060 40 H 3.881958 3.416138 2.162027 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083201 42 H 8.303194 9.456038 9.569472 8.548523 7.259058 43 H 7.674950 8.927181 9.288912 8.478272 7.151412 31 32 33 34 35 31 C 0.000000 32 H 15.383462 0.000000 33 H 12.854824 4.172122 0.000000 34 H 12.090491 5.300902 3.923034 0.000000 35 H 13.473888 6.237896 7.399376 4.269382 0.000000 36 H 8.660146 6.851447 5.457013 4.524117 5.862887 37 H 6.613216 10.725190 7.217129 7.074352 10.206506 38 H 4.586292 12.530302 9.239986 8.945699 11.577045 39 H 2.679969 14.669054 11.578933 11.128800 13.305351 40 H 2.681366 13.371440 11.379402 10.386550 11.243346 41 H 4.602077 10.956625 8.960828 7.974148 9.108328 42 H 10.895396 4.603956 3.842261 4.549807 6.150009 43 H 10.665915 5.145464 2.773923 4.544950 7.263673 36 37 38 39 40 36 H 0.000000 37 H 5.548933 0.000000 38 H 6.625685 2.214926 0.000000 39 H 8.347165 4.664192 2.451738 0.000000 40 H 6.567030 6.342599 4.965634 4.311600 0.000000 41 H 4.134669 4.814871 4.308563 4.964228 2.477322 42 H 2.688724 7.065811 8.475863 10.387032 8.886747 43 H 3.309914 6.004409 7.638378 9.747300 9.010880 41 42 43 41 H 0.000000 42 H 6.525067 0.000000 43 H 6.645947 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099803 0.0578087 0.0546192 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7350652945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.04D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.24D-07 NBFU= 981 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2563 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2927 230. Error on total polarization charges = 0.02619 SCF Done: E(RB3LYP) = -1755.17760155 A.U. after 20 cycles NFock= 20 Conv=0.40D-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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.11950040D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31649910D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2563 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2927 230. 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 5 was old state 6 New state 6 was old state 5 New state 9 was old state 11 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 116 NMult 100 NNew 16 *********************************************************************** 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 -0.3005 1.3235 -2.3592 7.4076 0.1558 2 0.1177 -0.4039 0.9866 1.1504 0.0386 3 -0.2575 0.3574 -1.0953 1.3937 0.0645 4 0.5322 0.1033 -1.7053 3.2020 0.1846 5 0.0905 0.1245 -0.2575 0.0900 0.0057 6 -0.0470 0.2838 0.2640 0.1524 0.0098 7 0.1242 0.0347 -0.5006 0.2672 0.0179 8 0.0132 -0.0787 0.1120 0.0189 0.0014 9 -0.0618 -0.0072 0.2238 0.0540 0.0041 10 -0.3387 -0.0869 0.7608 0.7010 0.0558 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0095 -0.0420 0.0745 0.0074 0.1565 2 -0.0061 0.0204 -0.0494 0.0029 0.0383 3 0.0178 -0.0248 0.0759 0.0067 0.0643 4 -0.0460 -0.0090 0.1472 0.0239 0.1841 5 -0.0089 -0.0120 0.0247 0.0008 0.0058 6 0.0047 -0.0276 -0.0257 0.0014 0.0099 7 -0.0124 -0.0036 0.0504 0.0027 0.0179 8 -0.0015 0.0091 -0.0128 0.0002 0.0014 9 0.0064 0.0008 -0.0260 0.0007 0.0042 10 0.0411 0.0104 -0.0908 0.0101 0.0561 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.4873 -0.3982 -0.3246 2 -0.7819 0.1574 0.1912 3 1.5097 -0.2537 -0.3475 4 1.8919 -1.2685 0.5379 5 0.7786 -0.2603 0.1191 6 0.2149 0.1806 -0.1476 7 0.8009 -0.3642 0.1603 8 -0.2696 -0.0254 0.3151 9 -0.5078 0.0838 0.4353 10 -1.4110 0.8779 -0.7501 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0669 -1.3633 1.8510 0.0224 0.2524 0.7471 2 -0.0455 0.6170 -1.2088 -0.0067 -0.1513 -0.5489 3 0.1292 -0.7187 1.9694 0.2078 0.2643 0.8778 4 -0.4313 -0.1453 4.8573 -0.7067 -0.1702 2.0705 5 -0.2167 -0.3359 0.0013 -0.1092 0.1784 0.0769 6 0.0243 -0.6376 -1.0244 -0.0391 0.0570 -0.8689 7 -0.0832 -0.1023 1.9614 -0.1871 -0.0993 0.6420 8 0.0190 0.2602 -0.3562 0.0056 -0.0445 -0.1257 9 0.1214 0.0180 -0.6007 0.0348 -0.1204 -0.3481 10 0.5474 0.2651 -2.0272 0.5895 -0.0746 -1.0538 <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 53.7314 -51.0930 147.7067 50.1150 87.16 2 -19.7659 -11.8549 10.8326 -6.9294 91.92 3 11.4246 1.3055 55.8638 22.8646 87.00 4 -61.1419 4.0204 86.5980 9.8255 89.43 5 20.4920 -7.2816 -19.4555 -2.0817 92.02 6 5.0172 -1.0757 -5.3455 -0.4680 90.91 7 -1.3990 -1.5279 -1.0929 -1.3399 90.70 8 -12.1397 -10.4094 -1.2948 -7.9480 126.15 9 -37.0354 -48.9247 -3.2505 -29.7368 143.47 10 72.4728 60.1414 -18.7733 37.9470 83.96 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) 1 316.0307 372.6984 -541.5997 49.0431 2 65.0620 44.9574 -133.3784 -7.7863 3 274.9520 64.1134 -269.1859 23.2932 4 -712.0650 92.6790 648.7063 9.7734 5 -49.8039 22.9134 21.6797 -1.7369 6 7.1470 -36.2544 27.5491 -0.5194 7 -70.3337 8.9348 56.7554 -1.5478 8 2.5134 -1.4144 -24.9582 -7.9531 9 -22.1837 0.4265 -68.8921 -30.2165 10 -337.9840 53.9731 403.5401 39.8430 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0029 -0.0556 -0.1758 0.2342 0.1562 2 -0.0007 -0.0082 -0.0487 0.0577 0.0385 3 -0.0046 -0.0089 -0.0832 0.0966 0.0644 4 -0.0245 -0.0009 -0.2511 0.2765 0.1843 5 -0.0008 -0.0015 -0.0064 0.0087 0.0058 6 -0.0002 -0.0078 -0.0068 0.0148 0.0099 7 -0.0015 -0.0001 -0.0252 0.0269 0.0179 8 -0.0000 -0.0007 -0.0014 0.0022 0.0014 9 -0.0004 -0.0000 -0.0058 0.0062 0.0042 10 -0.0139 -0.0009 -0.0691 0.0839 0.0560 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8584 eV 1444.43 nm f=0.1558 =0.000 107 ->109 0.11433 108 ->109 0.78129 108 <-109 -0.35960 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.14605729 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 1.3687 eV 905.88 nm f=0.0386 =0.000 107 ->109 0.69604 108 ->109 -0.13064 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8887 eV 656.46 nm f=0.0645 =0.000 105 ->109 -0.13654 106 ->109 0.68910 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3530 eV 526.93 nm f=0.1846 =0.000 105 ->109 0.67324 106 ->109 0.12771 108 ->110 -0.12489 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.5949 eV 477.81 nm f=0.0057 =0.000 104 ->109 0.67834 108 ->110 0.17768 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6370 eV 470.17 nm f=0.0098 =0.000 104 ->109 -0.16361 105 ->109 0.13671 108 ->110 0.66956 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.7410 eV 452.33 nm f=0.0179 =0.000 103 ->109 0.70230 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.1261 eV 396.61 nm f=0.0014 =0.000 100 ->109 0.23942 101 ->109 0.11971 102 ->109 0.65261 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1326 eV 395.79 nm f=0.0041 =0.000 99 ->109 -0.12779 100 ->109 0.61257 101 ->109 0.18553 102 ->109 -0.26667 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.2513 eV 381.33 nm f=0.0558 =0.000 99 ->109 0.11469 100 ->109 -0.19251 101 ->109 0.65991 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93776 -24.69696 -24.68784 -19.17049 -14.41673 Alpha occ. eigenvalues -- -14.36370 -14.35384 -14.33503 -14.32245 -10.29604 Alpha occ. eigenvalues -- -10.28385 -10.26687 -10.26478 -10.26334 -10.25448 Alpha occ. eigenvalues -- -10.25388 -10.25094 -10.24464 -10.23935 -10.23612 Alpha occ. eigenvalues -- -10.23156 -10.22717 -10.21689 -10.21365 -10.21299 Alpha occ. eigenvalues -- -10.21020 -10.20570 -10.19274 -10.18312 -10.15404 Alpha occ. eigenvalues -- -8.02151 -5.98387 -5.98024 -5.97882 -1.23327 Alpha occ. eigenvalues -- -1.21914 -1.09576 -1.07922 -1.01367 -0.93258 Alpha occ. eigenvalues -- -0.92387 -0.89879 -0.87766 -0.86195 -0.85172 Alpha occ. eigenvalues -- -0.84954 -0.81878 -0.78617 -0.78445 -0.75671 Alpha occ. eigenvalues -- -0.74782 -0.73327 -0.68461 -0.67518 -0.64692 Alpha occ. eigenvalues -- -0.64448 -0.62897 -0.62166 -0.61731 -0.60719 Alpha occ. eigenvalues -- -0.59366 -0.58004 -0.56266 -0.55974 -0.54477 Alpha occ. eigenvalues -- -0.53928 -0.52826 -0.51816 -0.50936 -0.50523 Alpha occ. eigenvalues -- -0.49281 -0.48375 -0.47842 -0.47310 -0.47084 Alpha occ. eigenvalues -- -0.46561 -0.45704 -0.45581 -0.44851 -0.44669 Alpha occ. eigenvalues -- -0.44000 -0.43677 -0.43187 -0.42641 -0.42263 Alpha occ. eigenvalues -- -0.42126 -0.40418 -0.39848 -0.39206 -0.38924 Alpha occ. eigenvalues -- -0.38563 -0.37828 -0.37301 -0.36004 -0.35663 Alpha occ. eigenvalues -- -0.35146 -0.33807 -0.33620 -0.32864 -0.32552 Alpha occ. eigenvalues -- -0.30901 -0.30315 -0.29056 -0.28469 -0.27226 Alpha occ. eigenvalues -- -0.26489 -0.24612 -0.20240 Alpha virt. eigenvalues -- -0.17075 -0.09318 -0.04723 -0.03582 -0.02303 Alpha virt. eigenvalues -- -0.02123 -0.01811 -0.01326 -0.00648 -0.00425 Alpha virt. eigenvalues -- 0.00183 0.00426 0.00620 0.00815 0.01120 Alpha virt. eigenvalues -- 0.01306 0.01950 0.02146 0.02589 0.02817 Alpha virt. eigenvalues -- 0.03082 0.03404 0.03830 0.04044 0.04499 Alpha virt. eigenvalues -- 0.04627 0.04929 0.05161 0.05755 0.05792 Alpha virt. eigenvalues -- 0.06212 0.06356 0.06583 0.07021 0.07325 Alpha virt. eigenvalues -- 0.07505 0.07681 0.08029 0.08367 0.08451 Alpha virt. eigenvalues -- 0.08764 0.09178 0.09713 0.09795 0.09971 Alpha virt. eigenvalues -- 0.10285 0.10420 0.10580 0.10634 0.11126 Alpha virt. eigenvalues -- 0.11319 0.11440 0.11832 0.12066 0.12201 Alpha virt. eigenvalues -- 0.12408 0.12456 0.12543 0.12789 0.12866 Alpha virt. eigenvalues -- 0.13051 0.13239 0.13461 0.13656 0.13886 Alpha virt. eigenvalues -- 0.13984 0.14188 0.14424 0.14764 0.14800 Alpha virt. eigenvalues -- 0.15166 0.15377 0.15486 0.15783 0.15968 Alpha virt. eigenvalues -- 0.16278 0.16532 0.16765 0.17204 0.17298 Alpha virt. eigenvalues -- 0.17661 0.18023 0.18172 0.18322 0.18514 Alpha virt. eigenvalues -- 0.18549 0.18803 0.19212 0.19425 0.19646 Alpha virt. eigenvalues -- 0.19910 0.20127 0.20280 0.20534 0.20713 Alpha virt. eigenvalues -- 0.20885 0.21394 0.21566 0.21822 0.22122 Alpha virt. eigenvalues -- 0.22376 0.22567 0.22636 0.23075 0.23126 Alpha virt. eigenvalues -- 0.23492 0.23670 0.23727 0.24012 0.24310 Alpha virt. eigenvalues -- 0.24531 0.24688 0.24872 0.25259 0.25331 Alpha virt. eigenvalues -- 0.25507 0.25600 0.25957 0.26223 0.26458 Alpha virt. eigenvalues -- 0.26585 0.26822 0.27053 0.27432 0.27733 Alpha virt. eigenvalues -- 0.27768 0.27917 0.28247 0.28418 0.28703 Alpha virt. eigenvalues -- 0.29002 0.29283 0.29608 0.29832 0.30083 Alpha virt. eigenvalues -- 0.30157 0.30513 0.30595 0.31046 0.31294 Alpha virt. eigenvalues -- 0.31696 0.32068 0.32334 0.32402 0.33028 Alpha virt. eigenvalues -- 0.33359 0.33437 0.33809 0.33949 0.34446 Alpha virt. eigenvalues -- 0.34839 0.35105 0.35377 0.35512 0.35689 Alpha virt. eigenvalues -- 0.35991 0.36502 0.36762 0.36854 0.37372 Alpha virt. eigenvalues -- 0.37624 0.37883 0.38226 0.38573 0.38963 Alpha virt. eigenvalues -- 0.39575 0.39947 0.40186 0.40416 0.40516 Alpha virt. eigenvalues -- 0.40781 0.41477 0.41898 0.42061 0.42451 Alpha virt. eigenvalues -- 0.42670 0.43251 0.43362 0.43601 0.44074 Alpha virt. eigenvalues -- 0.44223 0.44574 0.44849 0.45232 0.45828 Alpha virt. eigenvalues -- 0.46053 0.46446 0.46610 0.47230 0.47366 Alpha virt. eigenvalues -- 0.47892 0.48122 0.48369 0.48878 0.49782 Alpha virt. eigenvalues -- 0.49988 0.50132 0.50398 0.51006 0.51340 Alpha virt. eigenvalues -- 0.51579 0.51791 0.52451 0.52733 0.53028 Alpha virt. eigenvalues -- 0.53487 0.53967 0.54363 0.54609 0.55269 Alpha virt. eigenvalues -- 0.55687 0.55787 0.56611 0.56951 0.57042 Alpha virt. eigenvalues -- 0.57328 0.57563 0.57720 0.57793 0.58418 Alpha virt. eigenvalues -- 0.58700 0.59050 0.59391 0.59780 0.60071 Alpha virt. eigenvalues -- 0.60695 0.61078 0.61247 0.61645 0.61800 Alpha virt. eigenvalues -- 0.62363 0.62858 0.63396 0.63639 0.63942 Alpha virt. eigenvalues -- 0.64351 0.64751 0.64998 0.65480 0.65771 Alpha virt. eigenvalues -- 0.66035 0.66477 0.66942 0.67204 0.67339 Alpha virt. eigenvalues -- 0.67859 0.68320 0.68374 0.68703 0.69047 Alpha virt. eigenvalues -- 0.69433 0.69857 0.69984 0.70211 0.70627 Alpha virt. eigenvalues -- 0.71569 0.71716 0.72102 0.72275 0.72386 Alpha virt. eigenvalues -- 0.72951 0.73186 0.73531 0.73968 0.74412 Alpha virt. eigenvalues -- 0.74695 0.74817 0.74946 0.75402 0.75868 Alpha virt. eigenvalues -- 0.75921 0.76130 0.76467 0.76899 0.77453 Alpha virt. eigenvalues -- 0.77523 0.77980 0.78297 0.78618 0.78987 Alpha virt. eigenvalues -- 0.79411 0.79756 0.79936 0.80458 0.80829 Alpha virt. eigenvalues -- 0.80955 0.81780 0.82169 0.82560 0.82806 Alpha virt. eigenvalues -- 0.83174 0.83372 0.83962 0.84269 0.84788 Alpha virt. eigenvalues -- 0.85087 0.85734 0.86146 0.86245 0.86731 Alpha virt. eigenvalues -- 0.87135 0.87337 0.87752 0.87989 0.88355 Alpha virt. eigenvalues -- 0.88551 0.89050 0.89190 0.89468 0.89686 Alpha virt. eigenvalues -- 0.90113 0.90312 0.90494 0.91049 0.91226 Alpha virt. eigenvalues -- 0.91883 0.92176 0.92882 0.93166 0.93319 Alpha virt. eigenvalues -- 0.93640 0.94145 0.94364 0.94742 0.95036 Alpha virt. eigenvalues -- 0.95352 0.95720 0.95802 0.96619 0.97096 Alpha virt. eigenvalues -- 0.97569 0.98079 0.98856 0.99201 0.99523 Alpha virt. eigenvalues -- 0.99887 0.99989 1.00569 1.01111 1.01456 Alpha virt. eigenvalues -- 1.02147 1.02621 1.03697 1.03900 1.04097 Alpha virt. eigenvalues -- 1.04634 1.04866 1.05335 1.05628 1.06036 Alpha virt. eigenvalues -- 1.07453 1.07772 1.08301 1.08789 1.09002 Alpha virt. eigenvalues -- 1.09579 1.10184 1.10345 1.10842 1.11330 Alpha virt. eigenvalues -- 1.11811 1.12179 1.12306 1.13596 1.14429 Alpha virt. eigenvalues -- 1.14861 1.15719 1.16284 1.16992 1.17626 Alpha virt. eigenvalues -- 1.18038 1.18552 1.18792 1.20198 1.20340 Alpha virt. eigenvalues -- 1.20844 1.21077 1.22052 1.22753 1.23036 Alpha virt. eigenvalues -- 1.23523 1.24135 1.24803 1.24922 1.26085 Alpha virt. eigenvalues -- 1.26539 1.26967 1.27282 1.28606 1.28814 Alpha virt. eigenvalues -- 1.29281 1.29678 1.30913 1.31084 1.31252 Alpha virt. eigenvalues -- 1.31375 1.31877 1.32296 1.33834 1.34417 Alpha virt. eigenvalues -- 1.35170 1.35426 1.35773 1.37924 1.38822 Alpha virt. eigenvalues -- 1.39181 1.39661 1.40154 1.40622 1.41315 Alpha virt. eigenvalues -- 1.41548 1.42315 1.42388 1.42703 1.43842 Alpha virt. eigenvalues -- 1.44058 1.44379 1.44868 1.45342 1.46559 Alpha virt. eigenvalues -- 1.47268 1.47775 1.48539 1.48889 1.49393 Alpha virt. eigenvalues -- 1.50320 1.51014 1.51329 1.51939 1.52739 Alpha virt. eigenvalues -- 1.53383 1.54035 1.54255 1.54432 1.55594 Alpha virt. eigenvalues -- 1.55965 1.56870 1.57855 1.58425 1.60215 Alpha virt. eigenvalues -- 1.61179 1.61469 1.62351 1.62870 1.63198 Alpha virt. eigenvalues -- 1.65708 1.66418 1.66778 1.68125 1.68381 Alpha virt. eigenvalues -- 1.69096 1.69598 1.70146 1.71859 1.72108 Alpha virt. eigenvalues -- 1.73046 1.73367 1.73797 1.75699 1.75855 Alpha virt. eigenvalues -- 1.76849 1.77900 1.78948 1.79681 1.79771 Alpha virt. eigenvalues -- 1.80351 1.81467 1.83181 1.83661 1.84866 Alpha virt. eigenvalues -- 1.85615 1.86079 1.86243 1.87344 1.88131 Alpha virt. eigenvalues -- 1.89807 1.90021 1.94539 1.94676 1.95474 Alpha virt. eigenvalues -- 1.96011 1.96380 1.97173 1.98344 1.98951 Alpha virt. eigenvalues -- 1.99875 2.01295 2.02178 2.02967 2.03249 Alpha virt. eigenvalues -- 2.03371 2.04503 2.04871 2.06019 2.07016 Alpha virt. eigenvalues -- 2.07376 2.08698 2.09155 2.10792 2.11481 Alpha virt. eigenvalues -- 2.11842 2.13308 2.13855 2.14545 2.15884 Alpha virt. eigenvalues -- 2.17831 2.19311 2.22020 2.22424 2.23039 Alpha virt. eigenvalues -- 2.24303 2.25369 2.27400 2.28246 2.28707 Alpha virt. eigenvalues -- 2.29115 2.30957 2.31904 2.34513 2.35096 Alpha virt. eigenvalues -- 2.36934 2.38636 2.40220 2.42225 2.42989 Alpha virt. eigenvalues -- 2.43578 2.44505 2.45324 2.45987 2.48384 Alpha virt. eigenvalues -- 2.49388 2.51337 2.51617 2.53284 2.54023 Alpha virt. eigenvalues -- 2.54621 2.56660 2.58249 2.59216 2.61209 Alpha virt. eigenvalues -- 2.62888 2.63244 2.64340 2.66281 2.68676 Alpha virt. eigenvalues -- 2.70686 2.71212 2.72496 2.73089 2.75737 Alpha virt. eigenvalues -- 2.76594 2.78567 2.79096 2.80494 2.80870 Alpha virt. eigenvalues -- 2.82635 2.83400 2.84602 2.85612 2.87363 Alpha virt. eigenvalues -- 2.87972 2.88197 2.88644 2.89106 2.89598 Alpha virt. eigenvalues -- 2.90394 2.92018 2.92648 2.93115 2.93522 Alpha virt. eigenvalues -- 2.94945 2.95651 2.96092 2.97358 2.98203 Alpha virt. eigenvalues -- 2.99588 3.01065 3.02419 3.03213 3.05251 Alpha virt. eigenvalues -- 3.05606 3.05922 3.07145 3.10737 3.11021 Alpha virt. eigenvalues -- 3.11864 3.12230 3.12491 3.13101 3.13926 Alpha virt. eigenvalues -- 3.14520 3.14919 3.15480 3.18979 3.19608 Alpha virt. eigenvalues -- 3.21178 3.21572 3.22271 3.23510 3.23807 Alpha virt. eigenvalues -- 3.24122 3.25580 3.26349 3.27084 3.27787 Alpha virt. eigenvalues -- 3.28439 3.30535 3.31140 3.31438 3.31605 Alpha virt. eigenvalues -- 3.32604 3.33987 3.34572 3.35210 3.36466 Alpha virt. eigenvalues -- 3.37963 3.38178 3.38830 3.39123 3.39840 Alpha virt. eigenvalues -- 3.40222 3.40644 3.40830 3.41388 3.41700 Alpha virt. eigenvalues -- 3.42467 3.42892 3.43401 3.43914 3.44831 Alpha virt. eigenvalues -- 3.45310 3.45463 3.45985 3.46776 3.46922 Alpha virt. eigenvalues -- 3.47599 3.48299 3.48926 3.50706 3.51381 Alpha virt. eigenvalues -- 3.51589 3.51972 3.52871 3.53255 3.53931 Alpha virt. eigenvalues -- 3.54710 3.54938 3.55948 3.57044 3.57892 Alpha virt. eigenvalues -- 3.58529 3.58881 3.59007 3.59813 3.60085 Alpha virt. eigenvalues -- 3.60339 3.61539 3.62104 3.62544 3.63266 Alpha virt. eigenvalues -- 3.63404 3.63820 3.64345 3.64761 3.65422 Alpha virt. eigenvalues -- 3.65930 3.66946 3.67622 3.69174 3.69416 Alpha virt. eigenvalues -- 3.69835 3.70581 3.71155 3.72123 3.73203 Alpha virt. eigenvalues -- 3.74076 3.75004 3.75576 3.75739 3.76699 Alpha virt. eigenvalues -- 3.77759 3.79808 3.80673 3.81429 3.81919 Alpha virt. eigenvalues -- 3.82074 3.83450 3.84969 3.85688 3.86499 Alpha virt. eigenvalues -- 3.86852 3.87522 3.89586 3.90285 3.91313 Alpha virt. eigenvalues -- 3.91756 3.92809 3.93665 3.95697 3.96687 Alpha virt. eigenvalues -- 3.97533 3.98211 3.98752 3.99614 3.99939 Alpha virt. eigenvalues -- 4.00621 4.01054 4.02610 4.05170 4.05267 Alpha virt. eigenvalues -- 4.05533 4.05873 4.06769 4.08045 4.10456 Alpha virt. eigenvalues -- 4.10840 4.11566 4.12377 4.12963 4.14146 Alpha virt. eigenvalues -- 4.16486 4.18876 4.19473 4.22314 4.24047 Alpha virt. eigenvalues -- 4.26804 4.29805 4.39048 4.39241 4.42936 Alpha virt. eigenvalues -- 4.47844 4.50104 4.51781 4.53828 4.60565 Alpha virt. eigenvalues -- 4.61012 4.63089 4.65472 4.71340 4.75823 Alpha virt. eigenvalues -- 4.76658 4.78711 4.80110 4.80850 4.83900 Alpha virt. eigenvalues -- 4.84566 4.94047 4.96507 4.97701 4.98401 Alpha virt. eigenvalues -- 5.00473 5.01723 5.03869 5.05388 5.09390 Alpha virt. eigenvalues -- 5.10245 5.10892 5.11454 5.14982 5.15566 Alpha virt. eigenvalues -- 5.17232 5.20974 5.24159 5.25375 5.26509 Alpha virt. eigenvalues -- 5.30444 5.30986 5.34920 5.38722 5.45040 Alpha virt. eigenvalues -- 5.51279 5.53521 5.56466 5.58550 5.62424 Alpha virt. eigenvalues -- 5.73012 5.76077 5.86240 5.92607 6.36004 Alpha virt. eigenvalues -- 6.45748 6.49703 6.59451 6.74975 6.79175 Alpha virt. eigenvalues -- 6.93811 7.01527 7.12073 7.19273 7.41572 Alpha virt. eigenvalues -- 8.15677 8.24205 8.25407 8.26915 8.29366 Alpha virt. eigenvalues -- 8.31888 8.32936 8.33818 8.34284 8.37719 Alpha virt. eigenvalues -- 8.38602 8.41193 8.41926 8.43423 8.47772 Alpha virt. eigenvalues -- 8.49695 8.50589 8.52213 8.52309 8.55035 Alpha virt. eigenvalues -- 8.55256 8.55474 8.57706 8.63977 8.65645 Alpha virt. eigenvalues -- 8.67245 8.68574 8.70321 8.73407 8.73663 Alpha virt. eigenvalues -- 8.74652 8.75062 8.75755 8.76608 8.78825 Alpha virt. eigenvalues -- 8.82966 8.84182 8.87469 8.91316 8.96383 Alpha virt. eigenvalues -- 9.07959 9.14576 9.18847 9.20919 9.25057 Alpha virt. eigenvalues -- 9.27494 9.49266 9.56520 9.74240 9.76781 Alpha virt. eigenvalues -- 17.27891 17.69677 17.80032 23.68494 23.69265 Alpha virt. eigenvalues -- 23.81363 23.89354 23.92160 23.95312 24.01399 Alpha virt. eigenvalues -- 24.02428 24.03403 24.03882 24.04183 24.07197 Alpha virt. eigenvalues -- 24.07981 24.09585 24.14700 24.15960 24.18118 Alpha virt. eigenvalues -- 24.18490 24.19285 24.23129 24.24251 35.59719 Alpha virt. eigenvalues -- 35.60245 35.71071 35.71854 35.86171 50.08877 Alpha virt. eigenvalues -- 66.86409 66.90651 189.37073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.311337 -0.000023 -0.002954 -0.027376 -0.026521 0.000967 2 F -0.000023 9.375772 0.000194 0.001027 0.000569 0.000265 3 F -0.002954 0.000194 9.281525 -0.005603 0.000324 0.000046 4 O -0.027376 0.001027 -0.005603 8.338531 0.088141 -0.001984 5 H -0.026521 0.000569 0.000324 0.088141 0.599000 -0.000844 6 N 0.000967 0.000265 0.000046 -0.001984 -0.000844 6.997590 7 N 0.002776 -0.000207 -0.010287 0.001985 0.003139 -0.013795 8 N 0.011330 0.000307 -0.004548 0.013989 -0.031969 0.030292 9 N -0.068863 -0.000010 -0.002138 0.007444 0.005749 -0.000020 10 N 0.000024 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000705 -0.001772 0.001069 0.001831 -0.003050 0.245387 12 C -0.008249 -0.001038 -0.001026 -0.004227 0.026416 0.208683 13 C -0.120043 -0.000660 0.061346 -0.105702 0.022533 -0.026846 14 C -0.744247 0.022205 -0.247948 0.401566 -0.135721 0.031122 15 C -0.131190 -0.003091 -0.369952 -0.159774 0.202527 -0.032662 16 C -0.040316 -0.180499 0.005468 -0.026086 0.018514 0.000436 17 C -0.026780 0.480277 -0.045128 0.153264 -0.105964 -0.008710 18 C -0.013906 -0.288135 0.098361 0.017258 0.032332 -0.001200 19 C 0.042934 0.033263 -0.269241 0.012540 -0.024535 0.002644 20 C 0.130583 -0.067853 0.682885 0.002693 0.022649 0.021537 21 C -0.042824 0.004835 0.043538 -0.006321 -0.083637 0.025547 22 C 0.118357 -0.000097 0.093546 -0.250958 0.005971 0.013929 23 C -2.406581 -0.000046 0.000943 0.075446 0.034546 -0.000217 24 C 1.564366 -0.000026 -0.000588 -0.079038 0.059186 0.000645 25 C 0.316911 -0.000001 -0.000879 -0.005001 0.001009 0.000009 26 C -0.346477 -0.000000 0.000003 -0.001316 0.003198 -0.000001 27 C -0.110597 0.000000 -0.000001 -0.000012 -0.000148 -0.000000 28 C -0.023430 -0.000000 -0.000005 -0.000057 0.000050 0.000000 29 C 0.013873 0.000000 0.000023 0.000286 0.000239 0.000000 30 C 0.282244 0.000000 0.000403 -0.001024 -0.001635 0.000006 31 C -0.009215 -0.000000 -0.000000 0.000000 0.000005 0.000000 32 H 0.000086 0.000008 0.000255 -0.000350 -0.000452 -0.017527 33 H -0.001376 0.000006 0.000070 -0.000412 -0.004142 -0.000506 34 H 0.028616 -0.022294 -0.003123 0.005647 -0.023631 -0.000414 35 H -0.000100 -0.010115 -0.002317 -0.000348 0.000320 -0.000012 36 H 0.049742 -0.000280 0.031047 0.014174 0.003552 -0.000708 37 H -0.201941 -0.000000 -0.000008 0.002993 0.001999 -0.000002 38 H 0.003738 -0.000000 0.000004 -0.000274 -0.000176 0.000000 39 H 0.000170 0.000000 -0.000000 0.000004 0.000007 -0.000000 40 H -0.000468 0.000000 0.000003 0.000003 0.000004 -0.000000 41 H 0.010893 0.000001 -0.000055 -0.000240 -0.000430 0.000003 42 H 0.009696 0.000066 -0.018545 0.006832 -0.003181 0.004120 43 H -0.022321 -0.000098 0.003548 0.002937 -0.004626 -0.001522 7 8 9 10 11 12 1 S 0.002776 0.011330 -0.068863 0.000024 -0.000705 -0.008249 2 F -0.000207 0.000307 -0.000010 0.000000 -0.001772 -0.001038 3 F -0.010287 -0.004548 -0.002138 0.000000 0.001069 -0.001026 4 O 0.001985 0.013989 0.007444 0.000000 0.001831 -0.004227 5 H 0.003139 -0.031969 0.005749 -0.000000 -0.003050 0.026416 6 N -0.013795 0.030292 -0.000020 -0.000000 0.245387 0.208683 7 N 7.095932 0.081789 0.000133 -0.000000 0.294537 -0.137005 8 N 0.081789 6.492631 -0.001280 -0.000000 -0.102837 0.409674 9 N 0.000133 -0.001280 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0.305793 0.090331 -0.450483 0.276336 -0.394301 25 C 6.774943 0.797719 -0.997430 -0.273843 -0.356483 0.419665 26 C 0.797719 8.116921 0.003699 0.684398 -1.095448 0.168510 27 C -0.997430 0.003699 7.679417 -0.017289 -0.743661 -0.471578 28 C -0.273843 0.684398 -0.017289 7.932472 -0.196268 0.722386 29 C -0.356483 -1.095448 -0.743661 -0.196268 8.293727 -1.157669 30 C 0.419665 0.168510 -0.471578 0.722386 -1.157669 7.559640 31 C -0.875004 -0.550352 0.645394 -3.341341 -0.140263 -0.084179 32 H 0.000005 0.000002 0.000000 0.000000 -0.000000 -0.000004 33 H -0.000227 -0.000064 -0.000008 -0.000004 0.000011 -0.000053 34 H 0.000216 -0.000550 -0.000056 0.000015 -0.000018 0.000807 35 H -0.000028 -0.000011 -0.000000 -0.000000 0.000006 0.000008 36 H 0.038436 0.014830 0.002689 0.003203 -0.023454 0.000413 37 H -0.038251 -0.048345 -0.030506 -0.006015 0.037342 -0.033923 38 H -0.114630 0.584244 0.065654 0.073762 -0.102760 0.066906 39 H 0.057007 -0.040750 0.387726 -0.061196 0.052953 -0.039425 40 H 0.023671 -0.011546 0.027158 -0.041949 0.444608 -0.083126 41 H -0.071521 0.014550 -0.015664 0.019592 -0.008620 0.475133 42 H -0.001336 -0.000137 -0.000237 0.000049 0.000315 0.001784 43 H 0.001153 0.003191 0.000599 -0.000022 -0.000482 -0.004150 31 32 33 34 35 36 1 S -0.009215 0.000086 -0.001376 0.028616 -0.000100 0.049742 2 F -0.000000 0.000008 0.000006 -0.022294 -0.010115 -0.000280 3 F -0.000000 0.000255 0.000070 -0.003123 -0.002317 0.031047 4 O 0.000000 -0.000350 -0.000412 0.005647 -0.000348 0.014174 5 H 0.000005 -0.000452 -0.004142 -0.023631 0.000320 0.003552 6 N 0.000000 -0.017527 -0.000506 -0.000414 -0.000012 -0.000708 7 N 0.000000 -0.044174 -0.008585 0.000921 -0.000506 -0.007845 8 N 0.000000 0.023555 -0.015257 0.017962 -0.000518 -0.007233 9 N -0.002219 -0.000009 0.000163 -0.001104 0.000022 -0.055428 10 N -0.126261 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.397436 -0.011426 0.000741 0.000382 -0.000122 12 C 0.000000 -0.014913 0.390155 -0.006420 0.000078 0.004105 13 C 0.000045 0.030920 0.057820 -0.085175 -0.000298 0.169833 14 C -0.000194 -0.012019 -0.002039 -0.114575 0.007685 -0.257223 15 C -0.000081 0.004787 -0.026724 -0.115728 -0.004168 -0.100467 16 C 0.000027 -0.006133 0.006032 0.452288 -0.002039 -0.006709 17 C 0.000002 0.005238 0.014261 -0.055164 -0.139274 0.015916 18 C 0.000000 -0.002322 0.000011 -0.046566 0.453580 0.014894 19 C -0.000014 -0.001966 -0.005003 0.077503 -0.058188 0.044998 20 C -0.000010 -0.008117 -0.013012 0.058296 0.043181 0.109809 21 C -0.000114 0.000996 -0.003539 0.068325 -0.001548 0.158552 22 C 0.004400 0.000390 0.003523 0.034778 -0.000645 -0.033556 23 C -0.000403 0.000036 0.000611 -0.010960 -0.000001 -0.045396 24 C 0.073301 0.000093 -0.001337 0.001472 -0.000232 -0.022475 25 C -0.875004 0.000005 -0.000227 0.000216 -0.000028 0.038436 26 C -0.550352 0.000002 -0.000064 -0.000550 -0.000011 0.014830 27 C 0.645394 0.000000 -0.000008 -0.000056 -0.000000 0.002689 28 C -3.341341 0.000000 -0.000004 0.000015 -0.000000 0.003203 29 C -0.140263 -0.000000 0.000011 -0.000018 0.000006 -0.023454 30 C -0.084179 -0.000004 -0.000053 0.000807 0.000008 0.000413 31 C 11.194991 -0.000000 -0.000000 -0.000000 0.000000 0.000098 32 H -0.000000 0.621190 0.003038 0.000017 -0.000156 0.000278 33 H -0.000000 0.003038 0.597682 -0.001215 -0.000008 -0.000121 34 H -0.000000 0.000017 -0.001215 0.723141 0.001431 -0.002943 35 H 0.000000 -0.000156 -0.000008 0.001431 0.663016 -0.000217 36 H 0.000098 0.000278 -0.000121 -0.002943 -0.000217 0.868921 37 H 0.002744 -0.000000 0.000226 -0.000420 0.000000 -0.003072 38 H 0.007256 0.000000 -0.000015 0.000007 -0.000000 0.001470 39 H -0.071499 -0.000000 0.000000 -0.000000 0.000000 -0.000091 40 H -0.048765 0.000000 0.000000 -0.000003 0.000000 0.000201 41 H 0.004424 -0.000001 -0.000025 0.000188 -0.000003 -0.008673 42 H 0.000009 -0.001313 0.008105 0.005002 -0.000067 -0.039647 43 H 0.000004 0.000901 -0.010626 -0.005857 0.000020 0.003654 37 38 39 40 41 42 1 S -0.201941 0.003738 0.000170 -0.000468 0.010893 0.009696 2 F -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000066 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000055 -0.018545 4 O 0.002993 -0.000274 0.000004 0.000003 -0.000240 0.006832 5 H 0.001999 -0.000176 0.000007 0.000004 -0.000430 -0.003181 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000003 0.004120 7 N 0.000032 -0.000003 0.000000 -0.000000 0.000047 0.023657 8 N 0.000080 -0.000008 -0.000000 -0.000001 0.000094 0.011101 9 N 0.008393 0.005097 -0.000449 0.000480 -0.023417 0.001395 10 N 0.000003 0.000050 -0.001478 -0.001133 -0.000119 -0.000000 11 C -0.000015 0.000001 -0.000000 0.000000 0.000003 0.003989 12 C -0.000013 -0.000017 0.000000 0.000001 -0.000082 -0.022154 13 C -0.002320 0.000859 -0.000021 0.000073 -0.003653 0.099727 14 C 0.032858 -0.012000 0.000530 0.001237 -0.022554 -0.111270 15 C 0.002722 -0.000648 0.000020 0.000257 -0.007500 -0.214446 16 C 0.002125 -0.000381 0.000011 0.000013 0.000308 0.018091 17 C 0.000340 -0.000089 0.000003 0.000018 -0.000436 -0.002992 18 C 0.000099 0.000000 -0.000001 -0.000010 0.000018 0.013369 19 C 0.000021 -0.000048 0.000002 -0.000048 0.001582 -0.019906 20 C -0.000020 0.000140 -0.000014 -0.000266 0.005203 0.120157 21 C 0.013806 -0.002656 0.000416 0.002385 -0.023484 0.196527 22 C 0.091878 -0.100838 0.009418 0.004311 0.030125 0.141710 23 C 0.650131 -0.134338 0.019617 0.007076 -0.027907 -0.004917 24 C -0.272904 0.036542 0.012564 0.006673 0.002652 0.023481 25 C -0.038251 -0.114630 0.057007 0.023671 -0.071521 -0.001336 26 C -0.048345 0.584244 -0.040750 -0.011546 0.014550 -0.000137 27 C -0.030506 0.065654 0.387726 0.027158 -0.015664 -0.000237 28 C -0.006015 0.073762 -0.061196 -0.041949 0.019592 0.000049 29 C 0.037342 -0.102760 0.052953 0.444608 -0.008620 0.000315 30 C -0.033923 0.066906 -0.039425 -0.083126 0.475133 0.001784 31 C 0.002744 0.007256 -0.071499 -0.048765 0.004424 0.000009 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.001313 33 H 0.000226 -0.000015 0.000000 0.000000 -0.000025 0.008105 34 H -0.000420 0.000007 -0.000000 -0.000003 0.000188 0.005002 35 H 0.000000 -0.000000 0.000000 0.000000 -0.000003 -0.000067 36 H -0.003072 0.001470 -0.000091 0.000201 -0.008673 -0.039647 37 H 0.784235 -0.053676 0.003454 0.000111 -0.003537 -0.000039 38 H -0.053676 0.705159 -0.018966 0.000826 0.000817 0.000016 39 H 0.003454 -0.018966 0.610239 0.000029 0.000849 -0.000001 40 H 0.000111 0.000826 0.000029 0.606663 -0.017028 -0.000010 41 H -0.003537 0.000817 0.000849 -0.017028 0.667563 0.000433 42 H -0.000039 0.000016 -0.000001 -0.000010 0.000433 0.738555 43 H 0.000388 0.000081 -0.000004 0.000009 -0.000322 -0.065903 43 1 S -0.022321 2 F -0.000098 3 F 0.003548 4 O 0.002937 5 H -0.004626 6 N -0.001522 7 N 0.007605 8 N -0.055507 9 N -0.003108 10 N 0.000000 11 C -0.008117 12 C 0.002022 13 C 0.527329 14 C 0.011346 15 C 0.034168 16 C -0.018662 17 C 0.002252 18 C -0.004779 19 C -0.000537 20 C -0.049159 21 C -0.031589 22 C -0.056492 23 C 0.028154 24 C -0.013279 25 C 0.001153 26 C 0.003191 27 C 0.000599 28 C -0.000022 29 C -0.000482 30 C -0.004150 31 C 0.000004 32 H 0.000901 33 H -0.010626 34 H -0.005857 35 H 0.000020 36 H 0.003654 37 H 0.000388 38 H 0.000081 39 H -0.000004 40 H 0.000009 41 H -0.000322 42 H -0.065903 43 H 0.629548 Mulliken charges: 1 1 S -0.522141 2 F -0.342550 3 F -0.320256 4 O -0.472488 5 H 0.318684 6 N -0.476258 7 N -0.355564 8 N 0.190286 9 N -0.218617 10 N -0.289465 11 C 0.301017 12 C 0.341300 13 C -0.250710 14 C 1.182892 15 C 1.164724 16 C -0.141970 17 C -0.249445 18 C 0.331328 19 C -0.840692 20 C -0.430537 21 C -0.352540 22 C 0.669112 23 C 0.841764 24 C -0.409621 25 C 0.653187 26 C -0.362966 27 C -0.378987 28 C 0.893166 29 C -0.300290 30 C -0.050872 31 C -0.682785 32 H 0.020227 33 H 0.024010 34 H 0.018846 35 H 0.051068 36 H 0.064847 37 H 0.059026 38 H -0.011107 39 H 0.078877 40 H 0.078543 41 H 0.000790 42 H 0.077917 43 H 0.098251 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.522141 2 F -0.342550 3 F -0.320256 4 O -0.153804 6 N -0.476258 7 N -0.355564 8 N 0.190286 9 N -0.218617 10 N -0.289465 11 C 0.321243 12 C 0.365310 13 C -0.074543 14 C 1.182892 15 C 1.164724 16 C -0.123124 17 C -0.249445 18 C 0.382396 19 C -0.840692 20 C -0.430537 21 C -0.287692 22 C 0.669112 23 C 0.900790 24 C -0.409621 25 C 0.653187 26 C -0.374073 27 C -0.300110 28 C 0.893166 29 C -0.221747 30 C -0.050082 31 C -0.682785 Electronic spatial extent (au): = 102096.2127 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0825 Y= -13.8586 Z= 11.9455 Tot= 18.3284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -186.8493 YY= -397.4203 ZZ= -126.5992 XY= -10.2578 XZ= 51.9263 YZ= -18.3494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.1069 YY= -160.4640 ZZ= 110.3571 XY= -10.2578 XZ= 51.9263 YZ= -18.3494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1184.1127 YYY= -6797.2667 ZZZ= -4764.3552 XYY= -625.6563 XXY= -1443.7440 XXZ= -1147.8114 XZZ= 198.3427 YZZ= -2070.1503 YYZ= -2122.3858 XYZ= 257.8835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8137.4001 YYYY= -95662.2208 ZZZZ= -109907.0970 XXXY= -8585.4930 XXXZ= -5470.0891 YYYX= -11849.9100 YYYZ= -40810.6729 ZZZX= 269.4056 ZZZY= -50506.7657 XXYY= -12980.5905 XXZZ= -12449.2078 YYZZ= -35437.3310 XXYZ= -9102.1117 YYXZ= -836.5385 ZZXY= 754.9882 N-N= 2.787735065295D+03 E-N=-9.687315053295D+03 KE= 1.748970843214D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\29-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_B3LYP_dmso_ UV\\0,1\S,0,2.176298,5.334368,7.729568\F,0,-0.349786,7.449403,1.365927 \F,0,2.901618,10.173295,4.808844\O,0,2.669685,5.922741,5.014148\H,0,1. 721496,5.726665,4.969135\N,0,5.256991,6.049663,1.668705\N,0,4.960354,8 .13007,2.528972\N,0,4.756518,7.180311,3.486406\N,0,1.852908,7.721156,8 .754183\N,0,-0.049985,9.150996,15.99995\C,0,5.256462,7.39929,1.465196\ C,0,4.935151,5.952412,2.949948\C,0,4.376193,7.547715,4.836379\C,0,2.85 7181,7.325631,5.113867\C,0,1.976883,8.111163,4.077228\C,0,1.169229,7.4 14524,3.167991\C,0,0.428874,8.137378,2.239876\C,0,0.422663,9.535481,2. 218497\C,0,1.248274,10.224511,3.097479\C,0,2.010155,9.506375,3.983167\ C,0,2.501249,7.840641,6.461758\C,0,2.169018,7.11806,7.591983\C,0,1.760 546,5.492964,9.363193\C,0,1.630231,6.843277,9.744623\C,0,1.271779,7.31 7591,11.095078\C,0,1.090592,6.424433,12.164779\C,0,0.750781,6.891156,1 3.427981\C,0,0.586604,8.270073,13.641677\C,0,0.767309,9.172511,12.5788 75\C,0,1.106612,8.695615,11.320556\C,0,0.235452,8.755925,14.94304\H,0, 5.486258,7.854725,0.511554\H,0,4.821569,5.043916,3.522225\H,0,1.136967 ,6.333009,3.132167\H,0,-0.266159,10.037416,1.539614\H,0,2.500489,8.917 597,6.585911\H,0,1.622587,4.614351,9.977373\H,0,1.216446,5.357152,12.0 24125\H,0,0.61352,6.195468,14.247799\H,0,0.640956,10.236428,12.74454\H ,0,1.246399,9.386204,10.497835\H,0,4.628042,8.596234,4.973621\H,0,4.94 0594,6.938104,5.545226\\Version=ES64L-G16RevA.03\HF=-1755.1776015\RMSD =3.994e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 15 hours 20 minutes 21.5 seconds. Elapsed time: 0 days 3 hours 50 minutes 22.6 seconds. File lengths (MBytes): RWF= 4592 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 10:25:11 2023.