Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_opt_toluene_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-8349.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= 8351. 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 6-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=tol uene) ---------------------------------------------------------------------- 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=13,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=13/2; 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_toluene_UV ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97685 7.97173 6.69693 F -2.0169 10.81158 2.78379 F 2.36713 9.37516 -0.1027 O 1.10493 8.43449 4.44532 N 1.12358 11.22911 5.09033 N 2.13202 10.95183 5.96201 N 2.71005 12.67157 4.5955 N -0.48614 7.37047 6.50143 N 3.75647 4.17848 12.01894 C 3.05263 11.84174 5.62199 C 1.49218 12.25331 4.28799 C -0.10163 10.44936 5.09935 C -0.04596 9.20065 4.16045 C -1.34457 8.3313 4.37105 C -1.3596 7.09717 3.4451 C -1.46605 7.884 5.80891 C -2.18919 7.26803 8.06405 C -0.86724 7.0204 7.78738 C 2.97642 4.66338 11.30415 C 0.12179 6.42405 8.70318 C -0.11924 6.34575 10.08649 C 0.80961 5.7684 10.9409 C 2.01423 5.25875 10.42549 C 2.27007 5.33962 9.0466 C 1.332 5.91634 8.19991 C 0.06613 9.65262 2.70098 C 1.18117 9.30166 1.93165 C 1.27888 9.73087 0.61387 C 0.30164 10.50976 0.00738 C -0.81523 10.86809 0.7615 C -0.90989 10.43794 2.0777 H 4.00182 11.89874 6.13691 H 0.85105 12.65587 3.51688 H 0.95939 8.01613 5.316 H -2.2079 8.95854 4.13539 H -2.73976 7.06074 8.96942 H -1.03279 6.75479 10.50447 H 0.61451 5.71615 12.0063 H 3.19925 4.94845 8.64707 H 1.52844 5.97113 7.13592 H 1.96535 8.69811 2.36857 H 0.41528 10.8247 -1.0234 H -1.6114 11.47379 0.34378 H -0.93141 11.09783 4.81499 H -0.24947 10.1252 6.12981 H -0.47263 6.48396 3.61744 H -2.24783 6.48929 3.63656 H -1.37367 7.40199 2.39623 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976852 7.971728 6.696927 2 9 0 -2.016903 10.811578 2.783793 3 9 0 2.367125 9.375156 -0.102697 4 8 0 1.104927 8.434490 4.445320 5 7 0 1.123576 11.229112 5.090326 6 7 0 2.132018 10.951825 5.962011 7 7 0 2.710046 12.671569 4.595496 8 7 0 -0.486138 7.370473 6.501433 9 7 0 3.756471 4.178476 12.018942 10 6 0 3.052626 11.841742 5.621992 11 6 0 1.492179 12.253312 4.287994 12 6 0 -0.101631 10.449358 5.099349 13 6 0 -0.045963 9.200648 4.160446 14 6 0 -1.344572 8.331302 4.371052 15 6 0 -1.359596 7.097173 3.445099 16 6 0 -1.466048 7.883999 5.808911 17 6 0 -2.189194 7.268030 8.064045 18 6 0 -0.867237 7.020396 7.787376 19 6 0 2.976416 4.663376 11.304153 20 6 0 0.121786 6.424049 8.703178 21 6 0 -0.119236 6.345753 10.086489 22 6 0 0.809614 5.768403 10.940904 23 6 0 2.014227 5.258755 10.425493 24 6 0 2.270067 5.339622 9.046599 25 6 0 1.331995 5.916344 8.199907 26 6 0 0.066133 9.652618 2.700975 27 6 0 1.181173 9.301661 1.931651 28 6 0 1.278875 9.730873 0.613866 29 6 0 0.301638 10.509755 0.007380 30 6 0 -0.815226 10.868089 0.761504 31 6 0 -0.909887 10.437943 2.077696 32 1 0 4.001817 11.898740 6.136911 33 1 0 0.851050 12.655872 3.516881 34 1 0 0.959387 8.016133 5.315996 35 1 0 -2.207896 8.958542 4.135387 36 1 0 -2.739764 7.060741 8.969422 37 1 0 -1.032793 6.754790 10.504470 38 1 0 0.614514 5.716147 12.006301 39 1 0 3.199255 4.948448 8.647072 40 1 0 1.528440 5.971125 7.135923 41 1 0 1.965350 8.698111 2.368565 42 1 0 0.415276 10.824697 -1.023396 43 1 0 -1.611395 11.473789 0.343779 44 1 0 -0.931405 11.097835 4.814985 45 1 0 -0.249470 10.125197 6.129811 46 1 0 -0.472634 6.483958 3.617440 47 1 0 -2.247829 6.489291 3.636563 48 1 0 -1.373672 7.401986 2.396233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929388 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684528 4.261108 4.812739 0.000000 5 N 5.477703 3.918806 5.652526 2.868151 0.000000 6 N 5.960003 5.228220 6.270713 3.113237 1.361498 7 N 7.671071 5.393133 5.749517 4.533409 2.200551 8 N 2.569705 5.292003 7.468226 2.809132 4.412652 9 N 9.383509 12.752171 13.261595 9.083176 10.229825 10 C 7.244798 5.900571 6.271046 4.097250 2.092658 11 C 6.641322 4.081038 5.322357 3.841629 1.352254 12 C 4.117985 3.026759 5.857469 2.437874 1.452319 13 C 4.066213 2.893937 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735606 3.829645 5.627123 2.977034 5.093705 16 C 1.754650 4.245645 7.201658 2.961812 4.290955 17 C 1.727602 6.361405 9.586224 5.030610 5.958827 18 C 2.558239 6.382056 8.846426 4.130185 5.380586 19 C 8.222720 11.633149 12.356712 8.047817 9.227868 20 C 4.002738 7.672257 9.554790 4.810176 6.094663 21 C 4.722171 8.767788 10.916904 6.138745 7.096014 22 C 6.099451 9.998063 11.721588 7.027648 8.009193 23 C 6.795094 10.270318 11.309822 6.831880 8.056204 24 C 6.322903 9.356450 10.000229 5.666350 7.186976 25 C 5.004969 8.031981 9.053624 4.526538 6.159419 26 C 5.296488 2.385181 3.637599 2.367629 3.051642 27 C 6.462643 3.637813 2.355940 2.660137 3.700758 28 C 7.629511 4.091291 1.350661 4.048568 4.723085 29 C 7.870204 3.629766 2.359167 4.964606 5.198980 30 C 6.949157 2.353056 3.619814 4.814550 4.756889 31 C 5.629552 1.365160 4.077062 3.698505 3.719793 32 H 8.027257 6.974978 6.926283 4.822290 3.134966 33 H 6.834232 3.487692 5.114971 4.329725 2.141412 34 H 4.171681 4.804671 5.761155 0.976873 3.225077 35 H 2.850716 2.301527 6.250259 3.368306 4.143200 36 H 2.459744 7.270028 10.664904 6.093959 6.880995 37 H 4.444962 8.776950 11.442804 6.641125 7.347274 38 H 6.795219 10.860130 12.770584 8.049741 8.859043 39 H 7.147558 9.796052 9.841069 5.847514 7.510368 40 H 4.949019 7.412184 8.042912 3.672448 5.656395 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902210 4.517782 2.599725 6.007958 6.167888 43 H 7.381829 2.560591 4.520202 5.782593 5.483579 44 H 4.183074 2.320774 6.166970 3.372937 2.077497 45 H 3.521031 3.845878 6.800977 2.744156 2.045584 46 H 4.238845 4.669907 5.501152 2.641715 5.218598 47 H 3.477775 4.411656 6.603642 3.959654 5.995473 48 H 4.625015 3.491313 4.912394 3.377614 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468982 6.476867 0.000000 9 N 9.230575 11.328512 7.657120 0.000000 10 C 1.324796 1.363696 5.769620 10.007098 0.000000 11 C 2.214858 1.323894 5.714470 11.406031 2.093785 12 C 2.446599 3.619063 3.404881 10.103944 3.487295 13 C 3.325035 4.453330 3.003917 10.071578 4.325823 14 C 4.635188 5.943755 2.489704 10.087459 5.763973 15 C 5.777937 6.997092 3.190423 10.402102 6.835020 16 C 4.730864 6.467841 1.305189 8.920207 6.009749 17 C 6.054896 8.076609 2.313580 7.780584 7.372865 18 C 5.271017 7.410857 1.386160 6.881957 6.580242 19 C 8.294340 10.450272 6.510282 1.163846 9.155419 20 C 5.661783 7.912247 2.472442 5.408126 6.887302 21 C 6.579921 8.841481 3.746638 4.842785 7.758759 22 C 7.307940 9.567107 4.894334 3.517670 8.378984 23 C 7.235164 9.456365 5.109738 2.596439 8.215084 24 C 6.405510 8.588559 4.266016 3.520295 7.390392 25 C 5.568149 7.779709 2.881825 4.845957 6.687044 26 C 4.073104 4.437742 4.467289 11.419691 4.716327 27 C 4.457684 4.559584 5.233767 11.603130 4.855200 28 C 5.551687 5.152603 6.584087 12.924525 5.716930 29 C 6.245266 5.614684 7.255922 14.010660 6.392651 30 C 5.978171 5.511767 6.729666 13.870157 6.287497 31 C 4.960359 4.942906 5.399850 12.640577 5.498563 32 H 2.103185 2.154506 6.385908 9.708808 1.081367 33 H 3.243966 2.149308 6.215389 12.352844 3.152973 34 H 3.226560 5.025635 1.977797 8.214668 4.371563 35 H 5.113178 6.179355 3.329352 10.980580 6.180285 36 H 6.922378 8.961755 3.356447 7.733569 8.222836 37 H 6.947306 9.161500 4.086833 5.645181 8.149007 38 H 8.139323 10.377340 5.852504 3.498069 9.177511 39 H 6.662513 8.735055 4.904293 3.503263 7.529284 40 H 5.152645 7.262638 2.533629 5.658762 6.251342 41 H 4.244980 4.615427 4.985280 10.805785 4.652889 42 H 7.194392 6.344198 8.328701 15.014607 7.221577 43 H 6.771272 6.179533 7.484658 14.776502 7.053227 44 H 3.274378 3.973032 4.115288 11.034070 4.132452 45 H 2.526451 4.194862 2.789735 9.278627 3.756094 46 H 5.678297 7.026562 3.017202 9.684308 6.719489 47 H 6.671205 7.982521 3.476711 10.566729 7.790089 48 H 6.132372 7.020115 4.200164 11.371276 7.050466 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420659 1.563302 0.000000 14 C 4.841097 2.561539 1.576865 0.000000 15 C 5.952215 3.944130 2.581077 1.542948 0.000000 16 C 5.491374 2.991016 2.543156 1.510720 2.493599 17 C 7.257004 4.823711 4.854538 3.934734 4.695965 18 C 6.722792 4.423734 4.310755 3.690202 4.370776 19 C 10.442058 9.025051 8.986332 8.955027 9.299951 20 C 7.439901 5.407459 5.326730 4.955314 5.504088 21 C 8.433176 6.458440 6.578281 6.173336 6.797881 22 C 9.315640 7.540920 7.647675 7.373732 7.915693 23 C 9.320153 7.732207 7.683340 7.574849 7.967959 24 C 8.429030 6.878600 6.644246 6.623934 6.902191 25 C 7.448885 5.675999 5.385412 5.258913 5.589921 26 C 3.363903 2.532812 1.531959 2.554432 3.019391 27 C 3.789633 3.605150 2.546290 3.643029 3.688604 28 C 4.461772 4.747797 3.822900 4.791421 4.681216 29 C 4.772948 5.108270 4.368357 5.147553 5.120872 30 C 4.436112 4.416045 3.863280 4.443459 4.660239 31 C 3.735091 3.127906 2.571986 3.144260 3.637688 32 H 3.137276 4.473872 5.250775 6.665489 7.684117 33 H 1.080609 2.877588 3.627310 4.924659 5.982578 34 H 4.392532 2.663321 1.936259 2.510075 3.118080 35 H 4.956748 2.754652 2.175591 1.092839 2.158890 36 H 8.172387 5.780998 5.912869 4.970502 5.694237 37 H 8.674895 6.613035 6.870422 6.340458 7.075221 38 H 10.152689 8.403698 8.610193 8.305064 8.893735 39 H 8.676215 7.330907 6.981580 7.097493 7.242973 40 H 6.897673 5.182599 4.664979 4.633481 4.819846 41 H 4.067868 3.846616 2.740212 3.885883 3.844112 42 H 5.604599 6.155979 5.451834 6.197915 6.083753 43 H 5.079041 5.093554 4.710063 5.115207 5.369949 44 H 2.736166 1.090830 2.193570 2.832223 4.250321 45 H 3.309759 1.090316 2.185087 2.740537 4.196306 46 H 6.131523 4.249482 2.803089 2.177358 1.091987 47 H 6.901881 4.735825 3.531873 2.179071 1.093223 48 H 5.943671 4.267482 2.847884 2.182747 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630690 5.718123 0.000000 20 C 3.609633 2.541933 1.473937 4.244285 0.000000 21 C 4.741073 3.037367 2.510093 3.727755 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223253 4.285543 1.432595 2.811692 24 C 5.560129 4.956731 3.775357 2.460241 2.430850 25 C 4.173437 3.774160 2.495142 3.729664 1.405579 26 C 3.890354 6.287709 5.802693 10.362285 6.815658 27 C 4.904150 7.287063 6.609816 10.610390 7.433474 28 C 6.159061 8.578943 7.963148 11.951711 8.815379 29 C 6.608863 9.034538 8.606406 12.998141 9.609487 30 C 5.899549 8.256835 8.010638 12.807125 9.148643 31 C 4.555646 6.893573 6.654464 11.557529 7.814903 32 H 6.791412 7.967806 7.087310 8.949990 7.184192 33 H 5.778678 7.677801 7.276553 11.359524 8.140339 34 H 2.478540 4.245585 3.230444 7.153140 3.835272 35 H 2.122655 4.276977 4.346355 9.834467 5.719772 36 H 3.505558 1.079724 2.214773 6.623673 2.943592 37 H 4.848824 2.748882 2.735060 4.592087 2.164970 38 H 6.887377 5.080404 4.657894 2.679537 3.413873 39 H 6.199812 5.895402 4.644179 2.681605 3.413409 40 H 3.793021 4.045266 2.695298 4.602280 2.154090 41 H 4.926789 7.193321 6.340488 9.856271 6.978353 42 H 7.672516 10.100234 9.682316 14.017481 10.679798 43 H 6.540289 8.810492 8.705953 13.695238 9.918838 44 H 3.406240 5.177435 5.046259 9.938945 6.170213 45 H 2.570215 3.958181 3.573366 8.186064 4.523112 46 H 2.783798 4.830491 4.222777 8.619514 5.120708 47 H 2.697311 4.495828 4.406513 9.456143 5.593739 48 H 3.447788 5.727749 5.428306 10.284663 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405874 0.000000 24 C 2.793285 2.430055 1.404757 0.000000 25 C 2.418606 2.794250 2.418904 1.389055 0.000000 26 C 8.094167 9.139821 9.097762 7.982869 6.767600 27 C 8.770966 9.684452 9.443750 8.216199 7.125598 28 C 10.156000 11.071092 10.807803 9.559107 8.491259 29 C 10.913500 11.928135 11.791651 10.597758 9.448733 30 C 10.387072 11.500743 11.526626 10.427165 9.190222 31 C 9.028395 10.164534 10.249885 9.201663 7.934252 32 H 7.963536 8.417217 8.150574 7.381549 6.868258 33 H 9.160721 10.126947 10.188191 9.280027 8.220905 34 H 5.168288 6.059234 5.901083 4.774829 3.586766 35 H 6.826770 8.099223 8.430906 7.567611 6.189194 36 H 2.937042 4.260864 5.288452 5.297793 4.298956 37 H 1.084715 2.134923 3.395392 3.877754 3.406791 38 H 2.149528 1.084373 2.160407 3.412105 3.878594 39 H 3.877727 3.412386 2.159482 1.084449 2.150218 40 H 3.400150 3.877588 3.400696 2.144642 1.083353 41 H 8.333393 9.132574 8.760459 7.481206 6.491835 42 H 11.990671 12.994848 12.830176 11.615985 10.488166 43 H 11.110522 12.276472 12.385990 11.332821 10.063175 44 H 7.143574 8.304269 8.616809 7.830262 6.590032 45 H 5.473249 6.576468 6.874552 6.144709 4.949826 46 H 6.480169 7.469224 7.350863 6.189320 4.957608 47 H 6.793604 7.951166 8.109803 7.141541 5.828166 48 H 7.863159 8.969210 8.974426 7.858597 6.573462 26 27 28 29 30 26 C 0.000000 27 C 1.399409 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436369 1.389055 0.000000 30 C 2.452695 2.794378 2.387533 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387929 32 H 5.686856 5.690788 6.528253 7.293268 7.291169 33 H 3.209569 3.724603 4.143205 4.150213 3.683035 34 H 3.211592 3.627060 5.015220 5.901880 5.659179 35 H 2.776776 4.057089 5.015494 5.073900 4.119343 36 H 7.340593 8.362158 9.648543 10.072935 9.250387 37 H 8.396403 9.213111 10.584183 11.228062 10.577899 38 H 10.118578 10.708669 12.097395 12.924808 12.451190 39 H 8.203764 8.253484 9.544205 10.675608 10.646144 40 H 5.946469 6.188498 7.532278 8.539340 8.372947 41 H 2.151419 1.081712 2.148677 3.409573 3.875958 42 H 3.920027 3.411530 2.150089 1.083790 2.168383 43 H 3.418645 3.877875 3.385907 2.168461 1.084090 44 H 2.748231 4.000355 4.939972 4.997929 4.061649 45 H 3.475608 4.511042 5.737332 6.159202 5.448916 46 H 3.342242 3.676467 4.757278 5.462515 5.243505 47 H 4.029440 4.751232 5.664114 5.986224 5.430671 48 H 2.689098 3.217427 3.954308 4.262805 3.872734 31 32 33 34 35 31 C 0.000000 32 H 6.537277 0.000000 33 H 3.176690 4.167150 0.000000 34 H 4.454878 5.000492 4.977522 0.000000 35 H 2.847375 7.156214 4.838383 3.509082 0.000000 36 H 7.889856 8.768025 8.598235 5.286210 5.220386 37 H 9.197350 8.419210 9.337989 5.699125 6.841243 38 H 11.099385 9.173223 10.967497 7.083012 8.968300 39 H 9.496120 7.433140 9.551822 5.052105 8.103915 40 H 7.175205 6.500172 7.631655 2.796071 5.646953 41 H 3.373219 5.347117 4.268977 3.188166 4.539324 42 H 3.394467 8.080027 4.914999 6.954997 6.080839 43 H 2.138120 8.077692 4.186828 6.579304 4.588962 44 H 2.815790 5.169682 2.699944 3.650068 2.582219 45 H 4.117475 4.606403 3.800377 2.563549 3.028901 46 H 4.265677 7.462460 6.313064 2.698766 3.066426 47 H 4.451068 8.635505 6.902470 3.929119 2.519448 48 H 3.087652 7.944139 5.814513 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315972 0.000000 38 H 4.720355 2.459247 0.000000 39 H 6.311706 4.962160 4.307513 0.000000 40 H 4.771430 4.303621 4.961941 2.474078 0.000000 41 H 8.269848 8.885849 10.178547 7.416343 5.509541 42 H 11.134543 12.310676 13.996785 11.653274 9.558807 43 H 9.754482 11.217993 13.195436 11.604616 9.288223 44 H 6.068578 7.158391 9.114135 8.340396 6.141722 45 H 4.863728 5.577713 7.397251 6.710368 4.629205 46 H 5.840913 6.915078 8.493787 6.413872 4.080076 47 H 5.385902 6.979609 8.879373 7.559770 5.174382 48 H 6.722311 8.141165 9.957326 8.124315 5.738839 41 42 43 44 45 41 H 0.000000 42 H 4.293075 0.000000 43 H 4.959562 2.529404 0.000000 44 H 4.487186 5.997904 4.538217 0.000000 45 H 4.592273 7.218002 6.095220 1.771956 0.000000 46 H 3.522205 6.416211 6.075528 4.788783 4.429496 47 H 4.923168 6.899499 6.007720 4.935618 4.840407 48 H 3.581867 5.158406 4.566033 4.439061 4.755977 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773694 1.770757 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): 0.2275631 0.0713018 0.0647601 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 3103.3146210211 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.34D-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 6.00D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1367 737. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1366 254. Error on total polarization charges = 0.01346 SCF Done: E(RB3LYP) = -1795.86084381 A.U. after 15 cycles NFock= 15 Conv=0.58D-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 0.11553416D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1367 737. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1366 254. 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 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 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 10 New state 9 was old state 14 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 7 was old state 8 New state 8 was old state 7 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 134 NMult 132 NNew 2 *********************************************************************** 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 -1.8498 1.0917 -1.5112 6.8977 0.6889 2 -0.4010 0.2898 -0.4183 0.4197 0.0459 3 -0.0340 -0.3352 0.8597 0.8527 0.0940 4 0.1529 -0.1576 0.2511 0.1113 0.0128 5 -0.0229 0.3943 -0.6072 0.5247 0.0609 6 0.2072 -0.3876 0.7637 0.7764 0.0947 7 0.1134 0.0121 -0.1316 0.0303 0.0037 8 0.0172 0.0207 0.1681 0.0290 0.0036 9 0.3645 -0.2389 0.0960 0.1992 0.0251 10 -0.1172 -0.0110 -0.2320 0.0677 0.0086 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2772 -0.1631 0.2260 0.1545 0.6877 2 0.0659 -0.0474 0.0687 0.0113 0.0460 3 0.0062 0.0555 -0.1422 0.0233 0.0941 4 -0.0263 0.0272 -0.0435 0.0033 0.0129 5 0.0033 -0.0690 0.1066 0.0161 0.0618 6 -0.0382 0.0711 -0.1405 0.0263 0.0958 7 -0.0204 -0.0027 0.0251 0.0011 0.0038 8 -0.0034 -0.0043 -0.0319 0.0010 0.0037 9 -0.0687 0.0454 -0.0181 0.0071 0.0251 10 0.0217 0.0006 0.0443 0.0024 0.0085 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.3843 4.4382 -3.3195 2 1.5359 1.0170 -0.8284 3 -2.8399 -0.6420 -0.3234 4 -0.9620 -0.5218 0.2900 5 2.6332 0.8544 0.2311 6 -2.7663 -0.5381 0.6222 7 0.2651 -0.8555 0.0235 8 -0.5701 0.0323 -0.0425 9 -1.1912 -1.2650 0.5476 10 0.4213 -0.1521 -0.5684 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0137 -3.9783 7.5541 3.1381 4.9744 -0.0288 2 0.0497 -1.2115 2.0783 0.7194 1.2040 0.1368 3 -0.3437 1.6189 -3.5199 0.3099 -0.0724 -1.2719 4 -0.0836 0.7103 -1.2967 -0.2327 -0.5325 -0.1229 5 0.6588 -2.0281 1.5271 -0.3206 0.1695 0.9192 6 -0.1245 2.2035 -2.6786 -0.4845 -0.5598 -1.5581 7 -0.1575 -0.5114 -0.9677 0.1611 -0.8366 1.3348 8 -0.0352 -0.2313 -0.4629 -0.1368 -0.1400 -0.6330 9 -0.2987 1.1799 -0.2927 -0.7848 -1.1427 0.4472 10 0.0972 -0.0452 0.6422 0.4577 0.0234 0.9270 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 109.7459 59.1609 -82.3628 28.8480 89.65 2 2.9660 8.3767 -28.0751 -5.5775 91.04 3 -63.4802 138.0812 -105.5750 -10.3247 90.93 4 -4.5079 12.0123 -13.5647 -2.0201 91.30 5 -115.2688 143.4785 -131.7811 -34.5238 94.15 6 -34.4361 18.4142 -61.8332 -25.9517 92.47 7 8.9979 -69.4977 50.7672 -3.2442 94.99 8 9.3817 2.0940 0.4718 3.9825 80.16 9 -2.3462 50.4628 5.9739 18.0301 84.61 10 -9.3326 -30.0490 -20.6071 -19.9962 116.83 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 7043.3850 -3426.4717 -3547.5091 23.1347 2 435.5100 -208.4103 -245.0431 -5.9811 3 -68.3080 -152.1868 196.6114 -7.9611 4 104.0377 -58.1651 -51.4983 -1.8752 5 42.6871 -238.2344 99.2521 -32.0984 6 405.4011 -147.4764 -336.0379 -26.0377 7 -21.2571 7.2914 2.1843 -3.9271 8 6.9428 -0.4717 5.0504 3.8405 9 307.0538 -213.7019 -37.1888 18.7210 10 34.9203 -1.1875 -93.2567 -19.8413 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5128 -0.1781 -0.3416 1.0324 0.6883 2 -0.0264 -0.0137 -0.0287 0.0689 0.0459 3 -0.0002 -0.0186 -0.1223 0.1411 0.0941 4 -0.0040 -0.0043 -0.0109 0.0192 0.0128 5 -0.0001 -0.0272 -0.0647 0.0920 0.0613 6 -0.0079 -0.0276 -0.1073 0.1428 0.0952 7 -0.0023 0.0000 -0.0033 0.0057 0.0038 8 -0.0001 -0.0001 -0.0054 0.0055 0.0037 9 -0.0250 -0.0109 -0.0017 0.0376 0.0251 10 -0.0025 0.0000 -0.0103 0.0128 0.0086 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0763 eV 304.16 nm f=0.6889 =0.000 113 -> 114 0.69954 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.71104164 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 4.4638 eV 277.76 nm f=0.0459 =0.000 112 -> 114 0.69024 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4989 eV 275.59 nm f=0.0940 =0.000 109 -> 114 0.34668 113 -> 115 0.55728 113 -> 116 -0.12804 113 -> 117 -0.17527 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.6941 eV 264.13 nm f=0.0128 =0.000 111 -> 114 0.69705 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7391 eV 261.62 nm f=0.0609 =0.000 109 -> 114 0.41450 113 -> 115 -0.39689 113 -> 116 -0.12599 113 -> 117 -0.34245 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9768 eV 249.12 nm f=0.0947 =0.000 106 -> 114 -0.14447 110 -> 114 0.50140 110 -> 118 0.11476 112 -> 115 -0.33800 112 -> 116 -0.20594 113 -> 116 0.14049 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0051 eV 247.72 nm f=0.0037 =0.000 110 -> 114 0.43864 110 -> 118 -0.16499 112 -> 115 0.33047 112 -> 116 0.31231 113 -> 116 -0.19991 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1019 eV 243.02 nm f=0.0036 =0.000 112 -> 115 0.39271 112 -> 116 -0.11332 113 -> 116 0.51253 113 -> 117 -0.12900 113 -> 119 -0.11342 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1392 eV 241.25 nm f=0.0251 =0.000 104 -> 114 -0.20015 105 -> 114 -0.33503 106 -> 114 0.41997 106 -> 115 0.10587 107 -> 114 -0.15537 109 -> 114 -0.14684 110 -> 114 0.15998 113 -> 116 -0.16647 113 -> 117 -0.12537 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.1711 eV 239.76 nm f=0.0086 =0.000 110 -> 118 -0.15157 111 -> 115 0.16622 112 -> 115 -0.22838 112 -> 116 0.40115 112 -> 117 -0.11920 113 -> 116 0.19804 113 -> 117 -0.20001 113 -> 119 -0.29537 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91071 -24.71439 -24.70375 -19.13571 -14.40964 Alpha occ. eigenvalues -- -14.34535 -14.34501 -14.32563 -14.31391 -10.28028 Alpha occ. eigenvalues -- -10.27574 -10.27390 -10.26866 -10.24503 -10.24167 Alpha occ. eigenvalues -- -10.23413 -10.23261 -10.22809 -10.22566 -10.22339 Alpha occ. eigenvalues -- -10.22123 -10.21893 -10.21732 -10.21044 -10.20938 Alpha occ. eigenvalues -- -10.20664 -10.20466 -10.20415 -10.20105 -10.19990 Alpha occ. eigenvalues -- -10.17855 -7.99582 -5.95854 -5.95498 -5.95228 Alpha occ. eigenvalues -- -1.25004 -1.24209 -1.08781 -1.05141 -0.99627 Alpha occ. eigenvalues -- -0.92343 -0.91554 -0.89343 -0.89257 -0.85556 Alpha occ. eigenvalues -- -0.83893 -0.82722 -0.81424 -0.79212 -0.78047 Alpha occ. eigenvalues -- -0.77301 -0.75420 -0.74600 -0.68897 -0.67588 Alpha occ. eigenvalues -- -0.66099 -0.65067 -0.64297 -0.63539 -0.62262 Alpha occ. eigenvalues -- -0.60822 -0.60703 -0.57728 -0.57556 -0.56260 Alpha occ. eigenvalues -- -0.55491 -0.55101 -0.53781 -0.53195 -0.51321 Alpha occ. eigenvalues -- -0.50521 -0.49837 -0.49539 -0.48713 -0.48374 Alpha occ. eigenvalues -- -0.47589 -0.47475 -0.46536 -0.45948 -0.45765 Alpha occ. eigenvalues -- -0.45179 -0.44910 -0.44479 -0.44406 -0.43772 Alpha occ. eigenvalues -- -0.43006 -0.42368 -0.41682 -0.41578 -0.40508 Alpha occ. eigenvalues -- -0.39989 -0.39452 -0.39242 -0.38624 -0.38140 Alpha occ. eigenvalues -- -0.37759 -0.37538 -0.36723 -0.36524 -0.35796 Alpha occ. eigenvalues -- -0.34768 -0.34375 -0.31638 -0.31501 -0.30358 Alpha occ. eigenvalues -- -0.30177 -0.29924 -0.29312 -0.28715 -0.28241 Alpha occ. eigenvalues -- -0.27239 -0.26215 -0.24870 Alpha virt. eigenvalues -- -0.08480 -0.05719 -0.04565 -0.03886 -0.02765 Alpha virt. eigenvalues -- -0.02337 -0.01793 -0.01134 -0.00422 0.00014 Alpha virt. eigenvalues -- 0.00278 0.00412 0.00791 0.01140 0.01363 Alpha virt. eigenvalues -- 0.01690 0.02092 0.02206 0.02307 0.02572 Alpha virt. eigenvalues -- 0.02755 0.03177 0.03887 0.03950 0.04274 Alpha virt. eigenvalues -- 0.04693 0.04924 0.05099 0.05345 0.05778 Alpha virt. eigenvalues -- 0.06067 0.06349 0.06863 0.07021 0.07166 Alpha virt. eigenvalues -- 0.07464 0.07761 0.07802 0.08144 0.08406 Alpha virt. eigenvalues -- 0.08587 0.08863 0.09347 0.09493 0.09641 Alpha virt. eigenvalues -- 0.09830 0.10074 0.10117 0.10382 0.10471 Alpha virt. eigenvalues -- 0.10782 0.11158 0.11291 0.11671 0.11769 Alpha virt. eigenvalues -- 0.11924 0.12074 0.12220 0.12279 0.12370 Alpha virt. eigenvalues -- 0.12604 0.12784 0.12836 0.12943 0.13235 Alpha virt. eigenvalues -- 0.13553 0.13731 0.13782 0.14098 0.14420 Alpha virt. eigenvalues -- 0.14509 0.14645 0.14979 0.15190 0.15328 Alpha virt. eigenvalues -- 0.15454 0.15584 0.15890 0.16094 0.16372 Alpha virt. eigenvalues -- 0.16698 0.16761 0.16862 0.17168 0.17503 Alpha virt. eigenvalues -- 0.17707 0.18122 0.18127 0.18355 0.18389 Alpha virt. eigenvalues -- 0.18690 0.18882 0.19149 0.19513 0.19927 Alpha virt. eigenvalues -- 0.20022 0.20224 0.20277 0.20586 0.20733 Alpha virt. eigenvalues -- 0.21289 0.21302 0.21625 0.21899 0.22158 Alpha virt. eigenvalues -- 0.22461 0.22633 0.22709 0.23067 0.23139 Alpha virt. eigenvalues -- 0.23659 0.23888 0.23998 0.24233 0.24398 Alpha virt. eigenvalues -- 0.24474 0.24635 0.25021 0.25167 0.25379 Alpha virt. eigenvalues -- 0.25615 0.25755 0.25831 0.26202 0.26342 Alpha virt. eigenvalues -- 0.26471 0.26693 0.26818 0.27082 0.27288 Alpha virt. eigenvalues -- 0.27336 0.27631 0.27683 0.28002 0.28057 Alpha virt. eigenvalues -- 0.28450 0.28720 0.29021 0.29132 0.29249 Alpha virt. eigenvalues -- 0.29621 0.29772 0.29891 0.30286 0.30568 Alpha virt. eigenvalues -- 0.30583 0.30893 0.31066 0.31319 0.31793 Alpha virt. eigenvalues -- 0.32082 0.32490 0.32903 0.32932 0.33043 Alpha virt. eigenvalues -- 0.33424 0.33785 0.33892 0.34246 0.34345 Alpha virt. eigenvalues -- 0.35020 0.35080 0.35407 0.35716 0.35994 Alpha virt. eigenvalues -- 0.36276 0.36971 0.37249 0.37396 0.37716 Alpha virt. eigenvalues -- 0.37956 0.38126 0.38609 0.38791 0.39266 Alpha virt. eigenvalues -- 0.39621 0.39760 0.40218 0.40354 0.40449 Alpha virt. eigenvalues -- 0.40635 0.40892 0.41377 0.41708 0.41988 Alpha virt. eigenvalues -- 0.42497 0.42555 0.42963 0.43370 0.43792 Alpha virt. eigenvalues -- 0.44239 0.44310 0.44369 0.44973 0.45402 Alpha virt. eigenvalues -- 0.45602 0.46009 0.46140 0.46354 0.46841 Alpha virt. eigenvalues -- 0.47069 0.47221 0.47581 0.48018 0.48326 Alpha virt. eigenvalues -- 0.48591 0.48748 0.49055 0.49556 0.50004 Alpha virt. eigenvalues -- 0.50193 0.50455 0.50662 0.51018 0.51451 Alpha virt. eigenvalues -- 0.52112 0.52448 0.52603 0.53157 0.53766 Alpha virt. eigenvalues -- 0.54111 0.54313 0.54700 0.55117 0.55332 Alpha virt. eigenvalues -- 0.55515 0.55557 0.56606 0.56826 0.56928 Alpha virt. eigenvalues -- 0.57475 0.58201 0.58222 0.58463 0.58827 Alpha virt. eigenvalues -- 0.59027 0.59404 0.59576 0.59980 0.60665 Alpha virt. eigenvalues -- 0.60770 0.60962 0.61269 0.61839 0.62349 Alpha virt. eigenvalues -- 0.62545 0.62643 0.63176 0.63519 0.63787 Alpha virt. eigenvalues -- 0.64034 0.64456 0.64684 0.64955 0.65532 Alpha virt. eigenvalues -- 0.65758 0.66003 0.66320 0.66456 0.66841 Alpha virt. eigenvalues -- 0.67104 0.67582 0.67945 0.68086 0.68426 Alpha virt. eigenvalues -- 0.68615 0.69319 0.69540 0.69759 0.70614 Alpha virt. eigenvalues -- 0.70853 0.71497 0.71583 0.71872 0.72524 Alpha virt. eigenvalues -- 0.72768 0.72813 0.73039 0.73357 0.73462 Alpha virt. eigenvalues -- 0.73722 0.74179 0.74498 0.75061 0.75306 Alpha virt. eigenvalues -- 0.75529 0.75750 0.76265 0.76606 0.76880 Alpha virt. eigenvalues -- 0.77014 0.77304 0.77639 0.77892 0.78433 Alpha virt. eigenvalues -- 0.78586 0.78968 0.79593 0.79743 0.80023 Alpha virt. eigenvalues -- 0.80372 0.80759 0.80990 0.81229 0.81542 Alpha virt. eigenvalues -- 0.82019 0.82335 0.82776 0.82953 0.83239 Alpha virt. eigenvalues -- 0.83718 0.84158 0.84649 0.84755 0.85674 Alpha virt. eigenvalues -- 0.85832 0.86396 0.86670 0.86797 0.87069 Alpha virt. eigenvalues -- 0.87555 0.87743 0.87924 0.88209 0.88737 Alpha virt. eigenvalues -- 0.88936 0.89156 0.89466 0.89694 0.90039 Alpha virt. eigenvalues -- 0.90292 0.90583 0.91233 0.91621 0.91844 Alpha virt. eigenvalues -- 0.91975 0.92406 0.92783 0.93382 0.93563 Alpha virt. eigenvalues -- 0.93659 0.94014 0.94197 0.94812 0.95038 Alpha virt. eigenvalues -- 0.95346 0.95726 0.96402 0.96647 0.96815 Alpha virt. eigenvalues -- 0.97437 0.97891 0.98158 0.98579 0.98707 Alpha virt. eigenvalues -- 0.98980 0.99359 0.99550 1.00159 1.00743 Alpha virt. eigenvalues -- 1.01372 1.01500 1.01752 1.02316 1.02749 Alpha virt. eigenvalues -- 1.03352 1.03626 1.04058 1.04407 1.04740 Alpha virt. eigenvalues -- 1.05185 1.05688 1.06253 1.06713 1.07014 Alpha virt. eigenvalues -- 1.07536 1.08459 1.08659 1.09105 1.09634 Alpha virt. eigenvalues -- 1.09678 1.10428 1.10655 1.11106 1.11369 Alpha virt. eigenvalues -- 1.12285 1.13114 1.13963 1.14367 1.15147 Alpha virt. eigenvalues -- 1.15430 1.15811 1.16120 1.16939 1.17242 Alpha virt. eigenvalues -- 1.17630 1.17917 1.18821 1.18945 1.19636 Alpha virt. eigenvalues -- 1.19837 1.20200 1.21324 1.21868 1.21983 Alpha virt. eigenvalues -- 1.22477 1.23171 1.23609 1.24512 1.24753 Alpha virt. eigenvalues -- 1.25229 1.25533 1.25895 1.26496 1.26982 Alpha virt. eigenvalues -- 1.27999 1.28719 1.28987 1.29736 1.29981 Alpha virt. eigenvalues -- 1.30689 1.31605 1.32340 1.32687 1.32867 Alpha virt. eigenvalues -- 1.33197 1.34009 1.34127 1.35250 1.35745 Alpha virt. eigenvalues -- 1.35949 1.37483 1.37745 1.38175 1.38567 Alpha virt. eigenvalues -- 1.39219 1.40133 1.40349 1.41028 1.41363 Alpha virt. eigenvalues -- 1.42147 1.42620 1.42894 1.43046 1.43538 Alpha virt. eigenvalues -- 1.44280 1.44336 1.44622 1.45325 1.46370 Alpha virt. eigenvalues -- 1.46660 1.47054 1.48129 1.48246 1.48850 Alpha virt. eigenvalues -- 1.49313 1.50394 1.50586 1.51209 1.51457 Alpha virt. eigenvalues -- 1.52036 1.52223 1.53023 1.54866 1.54987 Alpha virt. eigenvalues -- 1.55849 1.56204 1.56654 1.57139 1.57937 Alpha virt. eigenvalues -- 1.59072 1.59410 1.59782 1.61119 1.62351 Alpha virt. eigenvalues -- 1.63148 1.63549 1.65502 1.65917 1.66136 Alpha virt. eigenvalues -- 1.66949 1.67324 1.67875 1.69820 1.70115 Alpha virt. eigenvalues -- 1.70325 1.71463 1.71779 1.72681 1.72987 Alpha virt. eigenvalues -- 1.74933 1.75257 1.76436 1.76858 1.78317 Alpha virt. eigenvalues -- 1.78541 1.78896 1.79021 1.80693 1.81022 Alpha virt. eigenvalues -- 1.82672 1.83150 1.84046 1.84569 1.85527 Alpha virt. eigenvalues -- 1.86165 1.86871 1.87543 1.87904 1.88854 Alpha virt. eigenvalues -- 1.89159 1.89679 1.91782 1.92953 1.94506 Alpha virt. eigenvalues -- 1.95137 1.95522 1.97560 1.98291 1.98420 Alpha virt. eigenvalues -- 1.99011 2.00200 2.00792 2.01570 2.03311 Alpha virt. eigenvalues -- 2.04003 2.04247 2.04822 2.05088 2.06179 Alpha virt. eigenvalues -- 2.06688 2.07050 2.08311 2.08686 2.09595 Alpha virt. eigenvalues -- 2.10235 2.11859 2.13153 2.14327 2.14826 Alpha virt. eigenvalues -- 2.15563 2.16591 2.17258 2.17791 2.18756 Alpha virt. eigenvalues -- 2.19940 2.22193 2.23464 2.24098 2.25449 Alpha virt. eigenvalues -- 2.26465 2.27902 2.28544 2.29390 2.29864 Alpha virt. eigenvalues -- 2.31620 2.32567 2.33740 2.34948 2.35346 Alpha virt. eigenvalues -- 2.36222 2.37332 2.38426 2.39219 2.40122 Alpha virt. eigenvalues -- 2.41286 2.43298 2.43836 2.44075 2.45474 Alpha virt. eigenvalues -- 2.46524 2.48045 2.48261 2.49479 2.51412 Alpha virt. eigenvalues -- 2.52044 2.52519 2.53109 2.54123 2.54178 Alpha virt. eigenvalues -- 2.55944 2.57223 2.59015 2.59473 2.60618 Alpha virt. eigenvalues -- 2.61796 2.63382 2.64549 2.65114 2.65982 Alpha virt. eigenvalues -- 2.67287 2.68998 2.69892 2.72564 2.73825 Alpha virt. eigenvalues -- 2.75126 2.76435 2.78745 2.80174 2.81988 Alpha virt. eigenvalues -- 2.82335 2.83016 2.86563 2.86868 2.87219 Alpha virt. eigenvalues -- 2.87643 2.88100 2.88770 2.89575 2.90419 Alpha virt. eigenvalues -- 2.91146 2.92038 2.92444 2.93725 2.94032 Alpha virt. eigenvalues -- 2.94445 2.94650 2.95600 2.96279 2.96701 Alpha virt. eigenvalues -- 2.99520 2.99794 3.01756 3.02021 3.02452 Alpha virt. eigenvalues -- 3.04852 3.05452 3.06936 3.07790 3.09263 Alpha virt. eigenvalues -- 3.09574 3.10485 3.11521 3.11708 3.12862 Alpha virt. eigenvalues -- 3.13250 3.14108 3.15353 3.16422 3.16608 Alpha virt. eigenvalues -- 3.16748 3.17998 3.19472 3.20723 3.22138 Alpha virt. eigenvalues -- 3.23000 3.23743 3.25608 3.25722 3.26914 Alpha virt. eigenvalues -- 3.27554 3.28408 3.28813 3.29832 3.29931 Alpha virt. eigenvalues -- 3.31082 3.32338 3.32363 3.33668 3.34043 Alpha virt. eigenvalues -- 3.34593 3.35069 3.35709 3.36987 3.38340 Alpha virt. eigenvalues -- 3.38630 3.38965 3.39559 3.39983 3.40603 Alpha virt. eigenvalues -- 3.41105 3.41299 3.42129 3.42793 3.43234 Alpha virt. eigenvalues -- 3.43604 3.44148 3.44827 3.45591 3.46315 Alpha virt. eigenvalues -- 3.46553 3.46985 3.47206 3.47982 3.48179 Alpha virt. eigenvalues -- 3.49077 3.50564 3.50791 3.51273 3.52324 Alpha virt. eigenvalues -- 3.52485 3.53497 3.54568 3.54934 3.55527 Alpha virt. eigenvalues -- 3.56479 3.56726 3.57584 3.57969 3.58218 Alpha virt. eigenvalues -- 3.59131 3.59311 3.59911 3.60212 3.60514 Alpha virt. eigenvalues -- 3.61994 3.62390 3.62839 3.63365 3.64094 Alpha virt. eigenvalues -- 3.64328 3.64596 3.64965 3.66059 3.66383 Alpha virt. eigenvalues -- 3.67248 3.67604 3.68063 3.68361 3.69307 Alpha virt. eigenvalues -- 3.70013 3.70430 3.70702 3.71001 3.72702 Alpha virt. eigenvalues -- 3.72788 3.74314 3.75229 3.75399 3.76306 Alpha virt. eigenvalues -- 3.76654 3.77241 3.77824 3.78472 3.79461 Alpha virt. eigenvalues -- 3.80164 3.81120 3.82155 3.82421 3.83574 Alpha virt. eigenvalues -- 3.84212 3.85790 3.86005 3.86793 3.87173 Alpha virt. eigenvalues -- 3.88148 3.88400 3.90170 3.90659 3.91760 Alpha virt. eigenvalues -- 3.91924 3.93569 3.95938 3.96647 3.97371 Alpha virt. eigenvalues -- 3.99563 3.99887 4.00363 4.01025 4.02433 Alpha virt. eigenvalues -- 4.03658 4.04502 4.05697 4.06032 4.06422 Alpha virt. eigenvalues -- 4.06727 4.06973 4.08107 4.09195 4.10207 Alpha virt. eigenvalues -- 4.11286 4.12228 4.14705 4.15096 4.15384 Alpha virt. eigenvalues -- 4.17545 4.18805 4.18934 4.20323 4.22218 Alpha virt. eigenvalues -- 4.24006 4.24078 4.28116 4.30803 4.31075 Alpha virt. eigenvalues -- 4.35001 4.37779 4.39494 4.42390 4.48155 Alpha virt. eigenvalues -- 4.49236 4.50577 4.52968 4.55793 4.57106 Alpha virt. eigenvalues -- 4.63374 4.66664 4.67656 4.74439 4.79751 Alpha virt. eigenvalues -- 4.79779 4.80236 4.81139 4.82385 4.85564 Alpha virt. eigenvalues -- 4.87358 4.95641 4.98495 5.01189 5.01431 Alpha virt. eigenvalues -- 5.04983 5.05034 5.06622 5.09438 5.10706 Alpha virt. eigenvalues -- 5.11377 5.12047 5.14619 5.16072 5.18259 Alpha virt. eigenvalues -- 5.20457 5.21245 5.25553 5.26640 5.27256 Alpha virt. eigenvalues -- 5.30892 5.33459 5.35800 5.40467 5.46055 Alpha virt. eigenvalues -- 5.51130 5.53458 5.59211 5.61089 5.66985 Alpha virt. eigenvalues -- 5.74068 5.77304 5.93573 5.94717 6.35788 Alpha virt. eigenvalues -- 6.42738 6.50358 6.61340 6.76508 6.82285 Alpha virt. eigenvalues -- 6.99356 7.11975 7.15714 7.27074 7.51089 Alpha virt. eigenvalues -- 8.14695 8.25305 8.25908 8.26831 8.29299 Alpha virt. eigenvalues -- 8.29495 8.34528 8.35151 8.35626 8.36824 Alpha virt. eigenvalues -- 8.39264 8.40702 8.41495 8.42710 8.42937 Alpha virt. eigenvalues -- 8.45921 8.48372 8.49121 8.49791 8.50561 Alpha virt. eigenvalues -- 8.51344 8.51950 8.52905 8.54531 8.54697 Alpha virt. eigenvalues -- 8.55816 8.57032 8.57690 8.59032 8.61290 Alpha virt. eigenvalues -- 8.65359 8.66011 8.66573 8.68371 8.68749 Alpha virt. eigenvalues -- 8.70196 8.70352 8.73038 8.74431 8.75466 Alpha virt. eigenvalues -- 8.76344 8.77575 8.78018 8.80284 8.83100 Alpha virt. eigenvalues -- 8.83246 8.85314 8.87070 8.89233 8.89797 Alpha virt. eigenvalues -- 8.94097 8.96637 9.07500 9.14260 9.18273 Alpha virt. eigenvalues -- 9.20372 9.24409 9.27443 9.49711 9.57478 Alpha virt. eigenvalues -- 9.75157 9.79547 17.34073 17.72948 17.84408 Alpha virt. eigenvalues -- 23.70543 23.72410 23.85615 23.89792 23.97142 Alpha virt. eigenvalues -- 23.99523 24.01279 24.02352 24.02822 24.05048 Alpha virt. eigenvalues -- 24.05798 24.06401 24.08037 24.09835 24.13171 Alpha virt. eigenvalues -- 24.15853 24.17024 24.18664 24.19377 24.23984 Alpha virt. eigenvalues -- 24.24820 24.27690 35.61388 35.62372 35.72826 Alpha virt. eigenvalues -- 35.74212 35.87111 50.17151 66.86546 66.90190 Alpha virt. eigenvalues -- 189.36842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.507391 -0.006054 0.000007 0.015062 -0.010629 -0.005046 2 F -0.006054 9.274068 0.000158 -0.004020 -0.000661 -0.001569 3 F 0.000007 0.000158 9.342051 0.002850 0.000607 0.000080 4 O 0.015062 -0.004020 0.002850 8.360151 0.034316 -0.018516 5 N -0.010629 -0.000661 0.000607 0.034316 6.700364 -0.200112 6 N -0.005046 -0.001569 0.000080 -0.018516 -0.200112 7.406526 7 N 0.000264 -0.000164 0.000725 -0.004689 0.049458 -0.033412 8 N -0.181634 -0.000006 -0.000022 0.017869 -0.012032 0.009744 9 N 0.000050 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004621 -0.002552 0.000851 0.014107 -0.014756 0.275185 11 C -0.008374 -0.006784 -0.009418 -0.025520 0.332610 -0.125023 12 C 0.168644 -0.082577 -0.000929 -0.053664 -0.374664 -0.078872 13 C 0.103420 -0.135536 -0.031104 0.254780 -0.065740 -0.011455 14 C 0.184136 -0.029924 0.002822 -0.125301 -0.008966 -0.008521 15 C -0.062668 -0.027531 -0.003516 0.120419 -0.002648 -0.000078 16 C -1.285980 0.027834 0.000091 -0.048803 0.010733 0.004747 17 C -2.849868 -0.001956 -0.000003 -0.054080 0.002498 0.018950 18 C 2.403899 0.004853 0.000010 -0.020140 -0.001801 -0.011816 19 C -0.014786 0.000000 0.000000 -0.000157 -0.000171 0.000233 20 C 0.271407 -0.000038 -0.000002 0.014637 -0.000038 0.000570 21 C -0.215952 -0.000013 0.000000 0.001132 -0.000522 0.002050 22 C -0.024178 -0.000002 0.000000 0.002776 -0.000232 0.000283 23 C -0.034177 -0.000001 0.000000 0.000957 -0.000709 0.000660 24 C -0.050150 -0.000003 0.000002 -0.009099 0.001322 -0.001354 25 C 0.274551 0.000060 -0.000002 0.017213 -0.000772 -0.006874 26 C -0.014046 0.008747 -0.065676 -0.033367 0.082154 0.056441 27 C 0.038701 0.030796 -0.020341 -0.042853 0.143368 0.034079 28 C 0.017498 0.002406 0.270117 0.068335 0.038005 -0.009646 29 C -0.004980 0.083822 -0.176237 0.028708 0.029122 0.009949 30 C -0.029412 0.038900 0.026552 -0.015333 0.024530 -0.011324 31 C -0.094723 0.151149 0.023235 -0.047860 0.084222 -0.006822 32 H 0.000351 -0.000065 -0.000014 0.001330 0.013463 -0.031942 33 H -0.000409 0.003543 -0.000868 -0.000841 -0.041915 0.001697 34 H 0.000842 -0.002100 0.000668 0.083473 -0.081004 0.111665 35 H -0.160415 0.020940 0.000157 -0.015700 -0.002518 -0.006262 36 H -0.194309 -0.000036 0.000000 -0.000199 -0.000619 0.000514 37 H 0.010895 0.000003 0.000000 -0.000168 0.000140 -0.000147 38 H 0.000492 0.000000 0.000000 0.000026 0.000009 0.000006 39 H 0.000019 0.000000 0.000000 -0.000220 -0.000070 0.000350 40 H 0.004992 0.000040 -0.000010 0.002653 0.003781 -0.008537 41 H -0.000083 -0.001573 -0.022762 -0.001175 0.012453 -0.016138 42 H 0.000027 -0.001493 -0.012117 -0.000439 0.000011 -0.000165 43 H 0.000958 -0.022351 -0.001597 0.000124 -0.001559 0.000185 44 H 0.001272 0.003140 -0.000110 0.003710 0.022414 -0.018650 45 H -0.073078 -0.003870 0.000026 0.003136 -0.104274 0.051199 46 H -0.010078 -0.001362 0.000762 -0.016182 -0.002040 0.001871 47 H 0.010149 0.000529 -0.000201 -0.001180 -0.000320 0.000549 48 H 0.006716 0.003005 -0.001289 0.004995 0.001259 -0.001852 7 8 9 10 11 12 1 S 0.000264 -0.181634 0.000050 0.004621 -0.008374 0.168644 2 F -0.000164 -0.000006 0.000000 -0.002552 -0.006784 -0.082577 3 F 0.000725 -0.000022 0.000000 0.000851 -0.009418 -0.000929 4 O -0.004689 0.017869 0.000000 0.014107 -0.025520 -0.053664 5 N 0.049458 -0.012032 0.000000 -0.014756 0.332610 -0.374664 6 N -0.033412 0.009744 0.000000 0.275185 -0.125023 -0.078872 7 N 6.952868 -0.000250 0.000000 0.288817 0.120590 0.070914 8 N -0.000250 7.064668 0.000020 0.001366 0.001245 0.178213 9 N 0.000000 0.000020 6.936065 0.000000 0.000000 -0.000002 10 C 0.288817 0.001366 0.000000 4.987806 -0.206699 -0.077495 11 C 0.120590 0.001245 0.000000 -0.206699 6.029785 -0.941231 12 C 0.070914 0.178213 -0.000002 -0.077495 -0.941231 12.058047 13 C 0.004824 -0.005081 -0.000004 0.003196 0.167685 -1.964779 14 C 0.009586 -0.281545 0.000018 -0.028291 -0.050133 0.569658 15 C 0.001418 0.077455 0.000000 0.003330 -0.022445 -0.130181 16 C 0.003635 0.486502 -0.000136 -0.014672 0.009802 0.031856 17 C -0.000652 0.146267 -0.000117 -0.003651 0.009456 -0.066422 18 C 0.000970 -0.261957 -0.003784 0.002209 -0.016159 -0.119204 19 C -0.000004 -0.000034 -0.253667 -0.000148 0.000072 0.000889 20 C 0.000148 -0.211535 0.023281 -0.000701 -0.000517 0.001848 21 C -0.000067 -0.070142 0.003419 -0.000622 0.000683 -0.004956 22 C -0.000006 -0.024859 -0.044107 -0.000065 0.000177 0.003115 23 C -0.000004 0.019552 0.619371 -0.000196 0.000041 0.005317 24 C -0.000055 0.055527 -0.024173 -0.000548 0.001166 -0.000378 25 C -0.000019 0.106374 0.006384 0.001995 -0.000459 0.034101 26 C -0.015546 0.032640 -0.000002 0.054397 0.171835 -1.545815 27 C -0.008622 -0.017458 0.000000 0.030677 0.019719 -1.176676 28 C 0.015096 -0.002735 0.000000 0.012300 -0.122467 0.263246 29 C -0.007671 0.000616 0.000000 0.000524 0.057701 -0.234518 30 C 0.002813 -0.004090 0.000000 -0.002612 -0.002909 -0.394624 31 C -0.005159 0.005174 0.000000 -0.002495 0.020386 -0.659238 32 H -0.022089 0.000188 0.000000 0.412593 -0.025650 0.041813 33 H -0.007670 -0.000037 0.000000 -0.017611 0.358577 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-0.003870 -0.001362 0.000529 0.003005 3 F -0.001597 -0.000110 0.000026 0.000762 -0.000201 -0.001289 4 O 0.000124 0.003710 0.003136 -0.016182 -0.001180 0.004995 5 N -0.001559 0.022414 -0.104274 -0.002040 -0.000320 0.001259 6 N 0.000185 -0.018650 0.051199 0.001871 0.000549 -0.001852 7 N 0.000179 -0.004664 0.004762 -0.000082 0.000059 0.000193 8 N -0.000102 0.014474 -0.038010 -0.007246 0.008230 0.005277 9 N 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 10 C -0.000144 0.004012 -0.033524 -0.001408 0.000357 0.000890 11 C 0.000881 0.039389 0.010195 0.004378 -0.001017 -0.006372 12 C 0.005674 0.424347 0.241417 -0.009095 -0.028379 0.010647 13 C 0.010226 -0.125973 -0.071728 -0.014247 -0.013446 0.007915 14 C -0.001539 0.020489 0.081796 0.016964 -0.065410 -0.113852 15 C 0.004010 0.001186 -0.074285 0.301632 0.499252 0.479582 16 C -0.002740 -0.009294 0.202914 0.042561 0.007016 -0.071659 17 C -0.000005 -0.009861 0.056207 -0.000503 0.012017 -0.012471 18 C -0.000554 0.007114 -0.091375 -0.026894 -0.032573 0.006144 19 C 0.000000 0.000046 0.001691 0.000202 -0.000050 -0.000019 20 C -0.000014 -0.000638 0.003461 -0.002353 -0.003664 0.002347 21 C -0.000013 -0.000576 0.000143 0.002294 -0.002384 0.000014 22 C -0.000001 -0.000120 -0.001454 0.000519 -0.000309 0.000085 23 C 0.000000 -0.000024 0.004730 0.001219 -0.000355 -0.000154 24 C 0.000005 0.000375 0.005895 0.000744 0.001535 -0.001334 25 C 0.000019 0.000814 -0.007638 0.006238 0.001873 -0.001733 26 C -0.005364 0.010657 -0.077863 0.032877 0.016759 0.009381 27 C 0.008066 -0.012062 0.013995 0.016182 -0.004245 0.029408 28 C -0.015329 -0.000848 0.005321 -0.007003 -0.008238 -0.000192 29 C -0.105009 0.008112 -0.001265 -0.001046 0.002016 0.008291 30 C 0.389043 0.027686 -0.005812 0.002313 0.003087 0.010751 31 C 0.005554 0.008120 -0.022337 -0.002093 0.009199 0.041999 32 H -0.000032 0.001830 -0.004708 -0.000121 0.000020 0.000031 33 H -0.000319 -0.019623 0.017549 0.000177 -0.000247 -0.000351 34 H 0.000120 -0.011212 0.029198 0.011815 0.002059 -0.006581 35 H -0.006687 -0.023554 0.018607 0.004330 -0.032594 -0.017341 36 H -0.000002 -0.000923 -0.001211 -0.000780 0.001479 -0.000457 37 H 0.000000 0.000252 0.000724 0.000448 -0.000443 0.000009 38 H 0.000000 -0.000008 -0.000178 -0.000045 0.000036 0.000001 39 H 0.000000 -0.000004 0.000023 0.000262 -0.000046 -0.000022 40 H 0.000001 0.000906 -0.005026 -0.007002 0.001801 0.001084 41 H 0.001616 0.001648 -0.006340 -0.003159 -0.000049 0.000756 42 H 0.004620 -0.000075 -0.000246 -0.000191 0.000079 -0.000343 43 H 0.668484 -0.002859 0.000795 0.000335 0.000205 -0.001554 44 H -0.002859 0.733824 -0.111183 -0.003166 0.001127 0.003422 45 H 0.000795 -0.111183 0.848917 0.010405 -0.005574 -0.007033 46 H 0.000335 -0.003166 0.010405 0.658918 -0.022095 -0.035116 47 H 0.000205 0.001127 -0.005574 -0.022095 0.609911 -0.005233 48 H -0.001554 0.003422 -0.007033 -0.035116 -0.005233 0.621039 Mulliken charges: 1 1 S -0.695332 2 F -0.321750 3 F -0.325551 4 O -0.513252 5 N 0.341936 6 N -0.373399 7 N -0.417090 8 N -0.154873 9 N -0.259394 10 C 0.312715 11 C 0.238681 12 C -0.333148 13 C -0.023390 14 C -0.029894 15 C -0.342733 16 C 1.058704 17 C 0.650540 18 C -0.256587 19 C -0.672491 20 C 0.669803 21 C -0.143780 22 C -0.264061 23 C 0.908334 24 C -0.425194 25 C -0.007820 26 C 0.418649 27 C -0.242680 28 C -0.025350 29 C 0.109911 30 C -0.265330 31 C 0.202110 32 H 0.013864 33 H 0.037753 34 H 0.486996 35 H 0.063754 36 H 0.022029 37 H 0.009043 38 H 0.058541 39 H 0.073741 40 H -0.025299 41 H 0.035064 42 H 0.065302 43 H 0.066671 44 H 0.015059 45 H 0.134910 46 H 0.055861 47 H 0.038709 48 H 0.029718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.695332 2 F -0.321750 3 F -0.325551 4 O -0.026256 5 N 0.341936 6 N -0.373399 7 N -0.417090 8 N -0.154873 9 N -0.259394 10 C 0.326579 11 C 0.276434 12 C -0.183179 13 C -0.023390 14 C 0.033861 15 C -0.218445 16 C 1.058704 17 C 0.672569 18 C -0.256587 19 C -0.672491 20 C 0.669803 21 C -0.134737 22 C -0.205519 23 C 0.908334 24 C -0.351453 25 C -0.033119 26 C 0.418649 27 C -0.207617 28 C -0.025350 29 C 0.175212 30 C -0.198659 31 C 0.202110 Electronic spatial extent (au): = 100142.7729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3369 Y= 0.6679 Z= -3.0429 Tot= 10.7961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.5236 YY= -199.5485 ZZ= -236.2256 XY= -83.6251 XZ= -78.7330 YZ= -5.9191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9090 YY= 13.8840 ZZ= -22.7930 XY= -83.6251 XZ= -78.7330 YZ= -5.9191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -295.8546 YYY= -5199.3436 ZZZ= -3961.4507 XYY= -880.5805 XXY= -1707.2455 XXZ= -1223.5319 XZZ= -910.6010 YZZ= -1587.1557 YYZ= -1214.2655 XYZ= -477.5496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4195.2093 YYYY= -95612.7685 ZZZZ= -60001.9332 XXXY= -2165.3612 XXXZ= -2783.7187 YYYX= -10545.8010 YYYZ= -27495.2810 ZZZX= -11621.2214 ZZZY= -24335.8507 XXYY= -16441.7244 XXZZ= -10995.8847 YYZZ= -22138.4950 XXYZ= -8517.7327 YYXZ= -4301.7659 ZZXY= -4808.6200 N-N= 3.103314621021D+03 E-N=-1.041475703383D+04 KE= 1.789455091151D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\06-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=toluene)\\Isavuconazole_GALJUC_2113413_opt_tolue ne_UV\\0,1\S,0,-2.976852,7.971728,6.696927\F,0,-2.016903,10.811578,2.7 83793\F,0,2.367125,9.375156,-0.102697\O,0,1.104927,8.43449,4.44532\N,0 ,1.123576,11.229112,5.090326\N,0,2.132018,10.951825,5.962011\N,0,2.710 046,12.671569,4.595496\N,0,-0.486138,7.370473,6.501433\N,0,3.756471,4. 178476,12.018942\C,0,3.052626,11.841742,5.621992\C,0,1.492179,12.25331 2,4.287994\C,0,-0.101631,10.449358,5.099349\C,0,-0.045963,9.200648,4.1 60446\C,0,-1.344572,8.331302,4.371052\C,0,-1.359596,7.097173,3.445099\ C,0,-1.466048,7.883999,5.808911\C,0,-2.189194,7.26803,8.064045\C,0,-0. 867237,7.020396,7.787376\C,0,2.976416,4.663376,11.304153\C,0,0.121786, 6.424049,8.703178\C,0,-0.119236,6.345753,10.086489\C,0,0.809614,5.7684 03,10.940904\C,0,2.014227,5.258755,10.425493\C,0,2.270067,5.339622,9.0 46599\C,0,1.331995,5.916344,8.199907\C,0,0.066133,9.652618,2.700975\C, 0,1.181173,9.301661,1.931651\C,0,1.278875,9.730873,0.613866\C,0,0.3016 38,10.509755,0.00738\C,0,-0.815226,10.868089,0.761504\C,0,-0.909887,10 .437943,2.077696\H,0,4.001817,11.89874,6.136911\H,0,0.85105,12.655872, 3.516881\H,0,0.959387,8.016133,5.315996\H,0,-2.207896,8.958542,4.13538 7\H,0,-2.739764,7.060741,8.969422\H,0,-1.032793,6.75479,10.50447\H,0,0 .614514,5.716147,12.006301\H,0,3.199255,4.948448,8.647072\H,0,1.52844, 5.971125,7.135923\H,0,1.96535,8.698111,2.368565\H,0,0.415276,10.824697 ,-1.023396\H,0,-1.611395,11.473789,0.343779\H,0,-0.931405,11.097835,4. 814985\H,0,-0.24947,10.125197,6.129811\H,0,-0.472634,6.483958,3.61744\ H,0,-2.247829,6.489291,3.636563\H,0,-1.373672,7.401986,2.396233\\Versi on=ES64L-G09RevD.01\HF=-1795.8608438\RMSD=5.760e-09\PG=C01 [X(C22H17F2 N5O1S1)]\\@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 1 days 17 hours 54 minutes 1.2 seconds. File lengths (MBytes): RWF= 2309 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 6 19:01:16 2024.