Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_opt_chloroform_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-13963.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= 13965. 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 3-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chl oroform) ---------------------------------------------------------------------- 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=7,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 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_chloroform_UV ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97799 7.97426 6.70229 F -2.0036 10.81883 2.78517 F 2.37739 9.35659 -0.09309 O 1.10431 8.43015 4.45768 N 1.12246 11.23703 5.0837 N 2.14846 10.96132 5.93547 N 2.68665 12.69982 4.57729 N -0.48873 7.36976 6.50296 N 3.7579 4.17353 12.01376 C 3.05504 11.86342 5.58943 C 1.46672 12.27255 4.28644 C -0.09852 10.44875 5.10508 C -0.04421 9.1998 4.1668 C -1.34606 8.33522 4.3754 C -1.36649 7.10222 3.44796 C -1.46927 7.88639 5.81275 C -2.19047 7.26712 8.06715 C -0.86912 7.01795 7.78877 C 2.97615 4.65791 11.30013 C 0.11988 6.41933 8.70297 C -0.12304 6.33505 10.08587 C 0.80629 5.75711 10.93931 C 2.01303 5.25299 10.42283 C 2.27086 5.3389 9.04438 C 1.33204 5.91622 8.19901 C 0.07312 9.64983 2.70713 C 1.1873 9.29213 1.93951 C 1.28849 9.71908 0.6214 C 0.31621 10.50151 0.01189 C -0.79985 10.86626 0.76416 C -0.8982 10.43886 2.08104 H 4.01229 11.92439 6.08898 H 0.80797 12.6774 3.53163 H 0.94308 7.99789 5.3197 H -2.20665 8.96601 4.14012 H -2.74112 7.06035 8.97264 H -1.03845 6.73894 10.5044 H 0.60917 5.70034 12.00404 H 3.20114 4.95135 8.64393 H 1.52988 5.97444 7.13549 H 1.96752 8.68393 2.37705 H 0.43184 10.81438 -1.01928 H -1.59229 11.47506 0.34399 H -0.93325 11.09354 4.82782 H -0.23662 10.12438 6.13671 H -0.48364 6.48294 3.62036 H -2.25844 6.49969 3.63838 H -1.37854 7.40807 2.39939 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977993 7.974257 6.702291 2 9 0 -2.003604 10.818829 2.785166 3 9 0 2.377392 9.356585 -0.093088 4 8 0 1.104307 8.430153 4.457683 5 7 0 1.122461 11.237029 5.083702 6 7 0 2.148460 10.961319 5.935465 7 7 0 2.686647 12.699818 4.577293 8 7 0 -0.488733 7.369761 6.502958 9 7 0 3.757895 4.173528 12.013763 10 6 0 3.055035 11.863421 5.589429 11 6 0 1.466717 12.272551 4.286436 12 6 0 -0.098517 10.448753 5.105077 13 6 0 -0.044207 9.199796 4.166802 14 6 0 -1.346059 8.335225 4.375395 15 6 0 -1.366486 7.102225 3.447960 16 6 0 -1.469266 7.886388 5.812745 17 6 0 -2.190471 7.267122 8.067147 18 6 0 -0.869117 7.017951 7.788770 19 6 0 2.976151 4.657913 11.300126 20 6 0 0.119875 6.419334 8.702970 21 6 0 -0.123038 6.335053 10.085868 22 6 0 0.806285 5.757106 10.939308 23 6 0 2.013031 5.252994 10.422828 24 6 0 2.270863 5.338896 9.044380 25 6 0 1.332041 5.916223 8.199009 26 6 0 0.073124 9.649833 2.707132 27 6 0 1.187297 9.292126 1.939513 28 6 0 1.288488 9.719079 0.621404 29 6 0 0.316214 10.501512 0.011888 30 6 0 -0.799851 10.866260 0.764158 31 6 0 -0.898198 10.438859 2.081038 32 1 0 4.012295 11.924387 6.088976 33 1 0 0.807965 12.677401 3.531634 34 1 0 0.943075 7.997893 5.319702 35 1 0 -2.206650 8.966006 4.140123 36 1 0 -2.741124 7.060349 8.972637 37 1 0 -1.038450 6.738939 10.504402 38 1 0 0.609172 5.700344 12.004044 39 1 0 3.201140 4.951349 8.643928 40 1 0 1.529878 5.974444 7.135490 41 1 0 1.967518 8.683935 2.377047 42 1 0 0.431841 10.814376 -1.019281 43 1 0 -1.592286 11.475063 0.343990 44 1 0 -0.933249 11.093544 4.827817 45 1 0 -0.236615 10.124383 6.136705 46 1 0 -0.483635 6.482942 3.620356 47 1 0 -2.258438 6.499687 3.638377 48 1 0 -1.378543 7.408069 2.399393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938106 0.000000 3 F 8.761744 5.442024 0.000000 4 O 4.680949 4.261713 4.815448 0.000000 5 N 5.484454 3.902620 5.648900 2.875897 0.000000 6 N 5.982565 5.213859 6.242678 3.111414 1.361687 7 N 7.676893 5.361743 5.751983 4.555013 2.200654 8 N 2.569351 5.292720 7.461231 2.800957 4.423347 9 N 9.382402 12.748408 13.241817 9.069439 10.240327 10 C 7.263710 5.877490 6.247754 4.107739 2.093554 11 C 6.638308 4.050956 5.339702 3.863248 1.351463 12 C 4.118933 3.024616 5.860365 2.437345 1.453487 13 C 4.066663 2.892995 4.902590 1.412815 2.520345 14 C 2.864952 3.021503 5.905472 2.453584 3.875017 15 C 3.734711 3.828624 5.624747 2.981233 5.095794 16 C 1.753645 4.248642 7.199800 2.958911 4.298296 17 C 1.727155 6.367799 9.582310 5.023588 5.969642 18 C 2.557795 6.385122 8.839271 4.121269 5.392995 19 C 8.221317 11.630107 12.338612 8.034465 9.239311 20 C 4.002160 7.673664 9.544342 4.799475 6.108557 21 C 4.720842 8.771603 10.908389 6.129624 7.113529 22 C 6.098265 10.000327 11.710610 7.017511 8.026060 23 C 6.793967 10.268678 11.294101 6.819316 8.068956 24 C 6.323053 9.352994 9.982309 5.652832 7.196789 25 C 5.005203 8.029431 9.038126 4.513228 6.169282 26 C 5.298883 2.384416 3.638252 2.369681 3.044402 27 C 6.463008 3.637004 2.356257 2.662905 3.697672 28 C 7.630495 4.090133 1.351892 4.051208 4.716338 29 C 7.874028 3.629506 2.360155 4.967566 5.187901 30 C 6.954812 2.352816 3.620616 4.816904 4.742490 31 C 5.635228 1.364586 4.077699 3.700455 3.706228 32 H 8.052565 6.951867 6.890895 4.829822 3.135949 33 H 6.819539 3.452017 5.160381 4.357121 2.140676 34 H 4.157750 4.802548 5.762083 0.977712 3.252672 35 H 2.853636 2.304363 6.251885 3.369038 4.138945 36 H 2.458822 7.277012 10.661110 6.086749 6.891717 37 H 4.443409 8.784283 11.437956 6.634337 7.367926 38 H 6.793160 10.863388 12.760694 8.040185 8.877470 39 H 7.147700 9.789881 9.819374 5.832961 7.517040 40 H 4.950537 7.408028 8.025553 3.658178 5.663093 41 H 6.608287 4.527046 2.592686 2.266845 3.815546 42 H 8.905948 4.517215 2.601568 6.011145 6.156459 43 H 7.389440 2.561087 4.520766 5.784943 5.467301 44 H 4.174276 2.322402 6.180022 3.373764 2.076538 45 H 3.529601 3.851924 6.799476 2.736348 2.047897 46 H 4.236055 4.669878 5.498451 2.648454 5.227071 47 H 3.475584 4.409977 6.601259 3.963082 5.996820 48 H 4.625337 3.488955 4.910827 3.383158 5.302968 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491784 6.496209 0.000000 9 N 9.252572 11.364254 7.656287 0.000000 10 C 1.324918 1.363704 5.795326 10.044926 0.000000 11 C 2.214362 1.324909 5.724867 11.426078 2.094739 12 C 2.449729 3.619805 3.403899 10.098530 3.490096 13 C 3.322487 4.458275 3.000709 10.064499 4.327131 14 C 4.641320 5.945852 2.488705 10.085372 5.769894 15 C 5.782312 7.002594 3.189834 10.402381 6.841398 16 C 4.749548 6.478199 1.305658 8.919707 6.027932 17 C 6.084199 8.091943 2.313684 7.780049 7.401377 18 C 5.300062 7.432406 1.386281 6.881173 6.611705 19 C 8.318509 10.485825 6.509406 1.164058 9.194435 20 C 5.692440 7.940655 2.472603 5.407419 6.924405 21 C 6.617242 8.874061 3.747212 4.842583 7.802625 22 C 7.343277 9.602721 4.894786 3.517694 8.424082 23 C 7.262213 9.491008 5.109296 2.596319 8.255014 24 C 6.425883 8.620378 4.265983 3.519458 7.424354 25 C 5.589559 7.808261 2.881767 4.845008 6.719210 26 C 4.055755 4.430622 4.463486 11.409682 4.701000 27 C 4.435952 4.562707 5.227771 11.588724 4.839617 28 C 5.524668 5.146719 6.578031 12.908794 5.692114 29 C 6.217500 5.594142 7.251882 13.997627 6.361203 30 C 5.953486 5.482481 6.727267 13.860711 6.256014 31 C 4.940819 4.918774 5.398185 12.632996 5.474142 32 H 2.103556 2.154953 6.416795 9.759285 1.081485 33 H 3.243496 2.150198 6.219424 12.367880 3.153793 34 H 3.257915 5.069449 1.960795 8.207279 4.413098 35 H 5.115810 6.170642 3.328998 10.978973 6.179064 36 H 6.953417 8.976823 3.356831 7.734302 8.252942 37 H 6.989998 9.194512 4.087992 5.644859 8.195968 38 H 8.177709 10.414661 5.852717 3.499388 9.225673 39 H 6.675601 8.765900 4.903838 3.502966 7.558310 40 H 5.166394 7.287876 2.534126 5.657288 6.276660 41 H 4.228659 4.635250 4.978289 10.789602 4.648787 42 H 7.164975 6.321446 8.324476 15.000791 7.187259 43 H 6.746978 6.142487 7.483597 14.768902 7.018764 44 H 3.277392 3.968189 4.107341 11.024122 4.132696 45 H 2.535654 4.196438 2.790277 9.268689 3.762808 46 H 5.687136 7.043860 3.015936 9.683659 6.734166 47 H 6.678587 7.986054 3.477745 10.571394 7.798028 48 H 6.129367 7.019375 4.199104 11.370196 7.048624 11 12 13 14 15 11 C 0.000000 12 C 2.538970 0.000000 13 C 3.426226 1.563075 0.000000 14 C 4.839644 2.560429 1.576646 0.000000 15 C 5.955027 3.943733 2.581658 1.542998 0.000000 16 C 5.494364 2.990896 2.542629 1.510831 2.493528 17 C 7.261069 4.824200 4.853284 3.934833 4.695001 18 C 6.733000 4.423396 4.308083 3.689690 4.370024 19 C 10.461976 9.020313 8.979731 8.952990 9.299982 20 C 7.455193 5.406362 5.323036 4.954544 5.503702 21 C 8.450717 6.459985 6.576345 6.173003 6.796804 22 C 9.335304 7.541119 7.644756 7.373211 7.915212 23 C 9.339590 7.728714 7.677717 7.573314 7.968035 24 C 8.447500 6.873333 6.637535 6.622653 6.903590 25 C 7.465204 5.671220 5.379089 5.257739 5.591164 26 C 3.363771 2.533352 1.531971 2.554482 3.018544 27 C 3.803821 3.607201 2.546752 3.642399 3.686853 28 C 4.470396 4.749687 3.823033 4.790442 4.678272 29 C 4.767808 5.110319 4.368945 5.147441 5.117931 30 C 4.418306 4.416985 3.863429 4.443592 4.657449 31 C 3.717396 3.128002 2.571962 3.144826 3.636055 32 H 3.138524 4.477089 5.251034 6.673110 7.691521 33 H 1.080548 2.874770 3.636395 4.919984 5.984800 34 H 4.428831 2.671646 1.936098 2.499128 3.104788 35 H 4.944519 2.752072 2.175208 1.092636 2.158389 36 H 8.175173 5.781235 5.911569 4.970528 5.693280 37 H 8.692515 6.618074 6.870918 6.340937 7.073398 38 H 10.173041 8.404996 8.607870 8.304325 8.892416 39 H 8.694594 7.323432 6.973251 7.095633 7.244830 40 H 6.912832 5.176262 4.657655 4.632756 4.822727 41 H 4.095697 3.850355 2.741600 3.885201 3.842427 42 H 5.598917 6.158143 5.452426 6.197552 6.080320 43 H 5.053352 5.094370 4.710338 5.115803 5.367246 44 H 2.728184 1.090599 2.193996 2.825495 4.245271 45 H 3.307486 1.090203 2.184582 2.744843 4.199928 46 H 6.145495 4.252102 2.805886 2.178259 1.092089 47 H 6.900922 4.734088 3.531663 2.178263 1.093110 48 H 5.943031 4.266726 2.848591 2.182947 1.092327 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240321 1.373156 0.000000 19 C 7.765058 6.629789 5.717122 0.000000 20 C 3.609850 2.541793 1.473842 4.243364 0.000000 21 C 4.741155 3.036160 2.509909 3.727223 1.406598 22 C 5.999469 4.417013 3.784520 2.459011 2.431237 23 C 6.349332 5.222583 4.284870 1.432262 2.811103 24 C 5.560732 4.957473 3.775613 2.459585 2.431184 25 C 4.174102 3.774971 2.495435 3.728722 1.405861 26 C 3.890185 6.287363 5.799799 10.353085 6.810902 27 C 4.902586 7.284082 6.604129 10.597028 7.425407 28 C 6.157433 8.576383 7.957543 11.937282 8.807138 29 C 6.608839 9.035040 8.603494 12.986425 9.604043 30 C 5.900507 8.259617 8.009960 12.798765 9.145807 31 C 4.557067 6.896621 6.654447 11.550822 7.813004 32 H 6.813901 8.004848 7.126752 9.001740 7.231148 33 H 5.774344 7.670242 7.277718 11.373772 8.147367 34 H 2.464734 4.231027 3.215684 7.145232 3.823089 35 H 2.122964 4.278783 4.347015 9.832941 5.719950 36 H 3.504979 1.079762 2.215344 6.623906 2.944306 37 H 4.849112 2.747061 2.735174 4.591391 2.165415 38 H 6.887008 5.078578 4.657248 2.680439 3.413715 39 H 6.200221 5.896181 4.644258 2.681811 3.413599 40 H 3.794740 4.047221 2.696453 4.600995 2.154769 41 H 4.924590 7.188426 6.333147 9.841114 6.968465 42 H 7.672281 10.100629 9.679210 14.005118 10.674075 43 H 6.542248 8.815427 8.707099 13.688720 9.917885 44 H 3.397535 5.168691 5.038037 9.929327 6.162315 45 H 2.575461 3.963345 3.574814 8.177107 4.521083 46 H 2.783469 4.827233 4.220250 8.618568 5.118714 47 H 2.696963 4.495284 4.407332 9.460204 5.595796 48 H 3.447897 5.727349 5.427439 10.283471 6.554230 21 22 23 24 25 21 C 0.000000 22 C 1.387813 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794242 2.431181 1.404982 0.000000 25 C 2.419279 2.794812 2.418469 1.389009 0.000000 26 C 8.091476 9.135621 9.089961 7.973390 6.759100 27 C 8.764951 9.676665 9.432023 8.202517 7.113295 28 C 10.149883 11.062951 10.795313 9.544506 8.478426 29 C 10.910426 11.923006 11.781927 10.585800 9.438524 30 C 10.386731 11.498557 11.520025 10.418403 9.182856 31 C 9.028809 10.163317 10.244702 9.194602 7.928289 32 H 8.019774 8.475823 8.202854 7.425341 6.908982 33 H 9.167886 10.137264 10.201106 9.294304 8.232410 34 H 5.159261 6.051430 5.892467 4.765135 3.574221 35 H 6.827535 8.099613 8.429979 7.566755 6.188543 36 H 2.935935 4.260322 5.288816 5.299864 4.300953 37 H 1.084562 2.134523 3.395029 3.878574 3.407481 38 H 2.149043 1.084315 2.161293 3.413425 3.879102 39 H 3.878658 3.413699 2.160342 1.084421 2.149992 40 H 3.401015 3.878125 3.400076 2.144025 1.083329 41 H 8.325478 9.122889 8.746886 7.465563 6.477600 42 H 11.987350 12.989382 12.819945 11.603454 10.477554 43 H 11.112272 12.276357 12.381253 11.325778 10.057520 44 H 7.137701 8.297823 8.607946 7.820595 6.580359 45 H 5.474286 6.574629 6.867473 6.135381 4.941901 46 H 6.477248 7.467114 7.349812 6.190003 4.958015 47 H 6.793907 7.952833 8.113474 7.147508 5.833638 48 H 7.861905 8.968238 8.973440 7.858466 6.573311 26 27 28 29 30 26 C 0.000000 27 C 1.399491 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837039 2.436624 1.388894 0.000000 30 C 2.452943 2.794300 2.386957 1.394472 0.000000 31 C 1.399293 2.384180 2.725841 2.400022 1.387990 32 H 5.668115 5.668109 6.494371 7.253729 7.254658 33 H 3.222726 3.760163 4.177560 4.167124 3.677530 34 H 3.211112 3.627721 5.015555 5.902030 5.658472 35 H 2.778210 4.058068 5.016422 5.075918 4.121552 36 H 7.340434 8.359315 9.646228 10.073924 9.253790 37 H 8.396804 9.210322 10.581565 11.228754 10.581307 38 H 10.115255 10.701865 12.090335 12.920869 12.450184 39 H 8.191812 8.236934 9.526299 10.660170 10.634137 40 H 5.936411 6.174346 7.517571 8.527194 8.363694 41 H 2.151893 1.081701 2.148229 3.409453 3.875859 42 H 3.920586 3.412099 2.150667 1.083773 2.168043 43 H 3.418990 3.877756 3.385158 2.168056 1.084037 44 H 2.755793 4.010501 4.951685 5.010472 4.072196 45 H 3.476076 4.509612 5.736615 6.161268 5.452695 46 H 3.342627 3.675427 4.754652 5.459826 5.241311 47 H 4.028253 4.749415 5.661033 5.982880 5.427299 48 H 2.688410 3.216317 3.951590 4.259316 3.868845 31 32 33 34 35 31 C 0.000000 32 H 6.510246 0.000000 33 H 3.166432 4.168304 0.000000 34 H 4.453936 5.042742 5.011311 0.000000 35 H 2.849767 7.157187 4.820022 3.499917 0.000000 36 H 7.893342 8.808123 8.587888 5.272214 5.222105 37 H 9.201203 8.479085 9.343130 5.691443 6.843140 38 H 11.099177 9.236232 10.977275 7.076062 8.968537 39 H 9.486246 7.470543 9.568423 5.042893 8.102217 40 H 7.167569 6.531417 7.644512 2.781325 5.646531 41 H 3.373382 5.334797 4.315716 3.190510 4.540009 42 H 3.394406 8.036112 4.931851 6.955332 6.082562 43 H 2.138414 8.038537 4.167481 6.578486 4.591670 44 H 2.823940 5.170999 2.687102 3.653163 2.573109 45 H 4.121289 4.614708 3.794133 2.565370 3.034669 46 H 4.265049 7.477753 6.328303 2.686700 3.066683 47 H 4.448891 8.646091 6.897708 3.914225 2.517372 48 H 3.085088 7.941743 5.816240 3.777037 2.478522 36 37 38 39 40 36 H 0.000000 37 H 2.312727 0.000000 38 H 4.718424 2.458102 0.000000 39 H 6.313987 4.962959 4.309254 0.000000 40 H 4.774490 4.304687 4.962424 2.472898 0.000000 41 H 8.264935 8.881033 10.169857 7.397825 5.493237 42 H 11.135477 12.311223 13.992561 11.637083 9.546251 43 H 9.760281 11.223706 13.196615 11.594169 9.280581 44 H 6.059258 7.155227 9.108452 8.329612 6.131683 45 H 4.868612 5.583990 7.396833 6.698105 4.619531 46 H 5.837514 6.911110 8.490754 6.415576 4.082765 47 H 5.385319 6.977672 8.879556 7.567026 5.182376 48 H 6.721984 8.139691 9.955735 8.124235 5.739757 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497437 6.010820 4.548032 0.000000 45 H 4.590002 7.220184 6.100633 1.771372 0.000000 46 H 3.521127 6.412928 6.073298 4.787250 4.433184 47 H 4.921443 6.895500 6.004258 4.926907 4.844361 48 H 3.581125 5.154391 4.561886 4.436018 4.759187 46 47 48 46 H 0.000000 47 H 1.774973 0.000000 48 H 1.774111 1.770439 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): 0.2272020 0.0712787 0.0647891 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 3103.2267808241 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.33D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3025 2555. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3684 3494. Error on total polarization charges = 0.01839 SCF Done: E(RB3LYP) = -1795.86616371 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 0.10744699D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3025 2555. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3684 3494. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 3 was old state 6 New state 4 was old state 3 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 4 was old state 5 New state 5 was old state 4 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 136 NMult 132 NNew 4 *********************************************************************** 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 -1.8286 1.1075 -1.5487 6.9685 0.6927 2 -0.3803 0.2525 -0.3487 0.3300 0.0362 3 -0.0781 -0.2949 0.7994 0.7321 0.0807 4 -0.0078 -0.3843 0.6013 0.5093 0.0593 5 0.1954 -0.1950 0.3204 0.1789 0.0209 6 0.2066 -0.3675 0.7632 0.7602 0.0930 7 0.1228 -0.0163 -0.1033 0.0260 0.0032 8 -0.0983 0.1085 0.0397 0.0230 0.0029 9 0.3870 -0.2518 0.1287 0.2297 0.0289 10 -0.0568 -0.0583 -0.1400 0.0262 0.0033 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2728 -0.1647 0.2305 0.1547 0.6916 2 0.0627 -0.0414 0.0574 0.0089 0.0362 3 0.0135 0.0488 -0.1322 0.0200 0.0808 4 0.0022 0.0672 -0.1057 0.0157 0.0600 5 -0.0342 0.0342 -0.0563 0.0055 0.0209 6 -0.0382 0.0676 -0.1408 0.0259 0.0940 7 -0.0222 0.0027 0.0197 0.0009 0.0032 8 0.0183 -0.0207 -0.0074 0.0008 0.0029 9 -0.0730 0.0480 -0.0242 0.0082 0.0290 10 0.0105 0.0106 0.0268 0.0009 0.0033 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.4703 4.4111 -3.2483 2 1.3003 0.9344 -0.7980 3 -2.6079 -0.5110 -0.4048 4 -2.6021 -0.7932 -0.3112 5 -1.2277 -0.6543 0.3905 6 -2.7334 -0.4628 0.6471 7 0.1398 -0.8666 0.0663 8 0.0508 0.2979 -0.3419 9 -1.3220 -1.3799 0.6085 10 0.1467 -0.3415 -0.3749 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0394 -4.0304 7.6291 3.0671 4.9100 0.0284 2 0.0355 -1.0376 1.7875 0.6932 1.1401 0.0588 3 -0.3149 1.4442 -3.2532 0.3785 0.0663 -1.2388 4 -0.6824 1.9892 -1.4430 0.3970 -0.0816 -0.9562 5 -0.1043 0.8858 -1.6553 -0.3130 -0.6816 -0.1888 6 -0.1040 2.1121 -2.5327 -0.5432 -0.5128 -1.6971 7 -0.1626 -0.3067 -0.9780 0.1280 -0.8169 1.2445 8 0.0686 -0.7377 -0.3019 0.1926 0.0990 -0.2876 9 -0.3077 1.2158 -0.4337 -0.8266 -1.2485 0.3979 10 0.0871 0.2346 0.1412 0.3424 -0.1468 0.8387 <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 95.8300 105.4757 -119.8682 27.1458 89.68 2 5.3664 -0.7932 -17.1640 -4.1969 90.99 3 -52.7849 110.1952 -85.9976 -9.5291 91.01 4 -115.2848 136.1428 -126.3245 -35.1555 94.35 5 -6.9253 17.8278 -20.4180 -3.1718 91.26 6 -21.6898 3.4690 -50.6297 -22.9502 92.24 7 7.0820 -61.2803 38.3628 -5.2785 99.06 8 -5.6790 -0.6683 -3.8403 -3.3959 101.93 9 -1.9008 61.2378 -0.8177 19.5064 85.07 10 -5.4549 -16.4986 -23.0792 -15.0109 138.55 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 7073.6584 -3454.5868 -3557.4158 20.5519 2 349.7167 -166.8834 -196.7586 -4.6418 3 -144.0226 -106.5503 228.8413 -7.2439 4 -14.2731 -215.5333 132.3207 -32.4952 5 169.6435 -90.2224 -88.4845 -3.0211 6 399.4256 -120.2561 -349.2579 -23.3628 7 -12.1420 -9.9701 4.8447 -5.7558 8 3.5303 -22.8516 9.5962 -3.2417 9 361.7515 -245.7522 -55.3905 20.2029 10 5.8943 -14.0885 -37.1172 -15.1038 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4989 -0.1824 -0.3570 1.0382 0.6921 2 -0.0238 -0.0104 -0.0200 0.0543 0.0362 3 -0.0011 -0.0144 -0.1057 0.1212 0.0808 4 0.0000 -0.0258 -0.0636 0.0894 0.0596 5 -0.0067 -0.0067 -0.0180 0.0314 0.0209 6 -0.0079 -0.0248 -0.1075 0.1402 0.0935 7 -0.0027 0.0000 -0.0020 0.0048 0.0032 8 -0.0018 -0.0022 -0.0003 0.0043 0.0029 9 -0.0283 -0.0121 -0.0031 0.0435 0.0290 10 -0.0006 -0.0006 -0.0038 0.0050 0.0033 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0576 eV 305.56 nm f=0.6927 =0.000 113 -> 114 0.69919 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.71705061 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 4.4758 eV 277.01 nm f=0.0362 =0.000 112 -> 114 0.69003 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4998 eV 275.54 nm f=0.0807 =0.000 109 -> 114 0.35662 112 -> 114 -0.11109 113 -> 115 0.54247 113 -> 116 -0.13757 113 -> 117 -0.18129 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7484 eV 261.11 nm f=0.0593 =0.000 109 -> 114 -0.40420 113 -> 115 0.41223 113 -> 116 0.12650 113 -> 117 0.33644 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7659 eV 260.15 nm f=0.0209 =0.000 111 -> 114 0.69842 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9936 eV 248.29 nm f=0.0930 =0.000 106 -> 114 -0.13508 110 -> 114 0.46246 110 -> 118 0.14142 112 -> 115 -0.32762 112 -> 116 -0.24864 113 -> 116 0.20063 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0177 eV 247.09 nm f=0.0032 =0.000 106 -> 114 -0.10596 110 -> 114 0.47925 110 -> 118 -0.16019 112 -> 115 0.26183 112 -> 116 0.29634 113 -> 116 -0.22573 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1040 eV 242.91 nm f=0.0029 =0.000 112 -> 115 0.38028 113 -> 116 0.55509 113 -> 117 -0.11823 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1423 eV 241.11 nm f=0.0289 =0.000 103 -> 114 0.14838 105 -> 114 0.12622 106 -> 114 0.54206 106 -> 115 0.13380 107 -> 114 0.15898 109 -> 114 -0.14998 110 -> 114 0.17555 113 -> 116 -0.10133 113 -> 117 -0.14835 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.1910 eV 238.85 nm f=0.0033 =0.000 107 -> 114 0.10687 110 -> 118 -0.15801 111 -> 115 0.14024 112 -> 115 -0.33603 112 -> 116 0.43807 112 -> 117 -0.14098 113 -> 116 0.14683 113 -> 117 -0.17658 113 -> 119 -0.13191 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90710 -24.71197 -24.70367 -19.13463 -14.41110 Alpha occ. eigenvalues -- -14.34766 -14.34205 -14.32760 -14.31673 -10.27825 Alpha occ. eigenvalues -- -10.27433 -10.27225 -10.26524 -10.24663 -10.23826 Alpha occ. eigenvalues -- -10.23260 -10.23130 -10.22864 -10.22582 -10.22443 Alpha occ. eigenvalues -- -10.21935 -10.21591 -10.21558 -10.20866 -10.20792 Alpha occ. eigenvalues -- -10.20419 -10.20209 -10.20206 -10.19897 -10.19861 Alpha occ. eigenvalues -- -10.17542 -7.99217 -5.95490 -5.95132 -5.94865 Alpha occ. eigenvalues -- -1.24777 -1.24168 -1.08946 -1.04998 -0.99307 Alpha occ. eigenvalues -- -0.92542 -0.91699 -0.89178 -0.89112 -0.85639 Alpha occ. eigenvalues -- -0.83698 -0.82371 -0.81258 -0.79009 -0.77848 Alpha occ. eigenvalues -- -0.77135 -0.75332 -0.74360 -0.68751 -0.67387 Alpha occ. eigenvalues -- -0.65844 -0.64886 -0.64101 -0.63698 -0.62108 Alpha occ. eigenvalues -- -0.60793 -0.60499 -0.57546 -0.57375 -0.56062 Alpha occ. eigenvalues -- -0.55369 -0.54984 -0.53583 -0.53046 -0.51156 Alpha occ. eigenvalues -- -0.50364 -0.49616 -0.49352 -0.48550 -0.48311 Alpha occ. eigenvalues -- -0.47481 -0.47262 -0.46344 -0.45787 -0.45596 Alpha occ. eigenvalues -- -0.44964 -0.44667 -0.44454 -0.44194 -0.43595 Alpha occ. eigenvalues -- -0.43014 -0.42126 -0.41585 -0.41483 -0.40387 Alpha occ. eigenvalues -- -0.39798 -0.39200 -0.39121 -0.38479 -0.38119 Alpha occ. eigenvalues -- -0.37676 -0.37381 -0.36569 -0.36515 -0.35611 Alpha occ. eigenvalues -- -0.34935 -0.34638 -0.31473 -0.31287 -0.30313 Alpha occ. eigenvalues -- -0.30090 -0.29888 -0.29608 -0.28526 -0.28105 Alpha occ. eigenvalues -- -0.27355 -0.26065 -0.24623 Alpha virt. eigenvalues -- -0.08317 -0.05451 -0.04378 -0.03658 -0.02586 Alpha virt. eigenvalues -- -0.01908 -0.01709 -0.01029 -0.00213 0.00193 Alpha virt. eigenvalues -- 0.00507 0.00597 0.00883 0.01120 0.01253 Alpha virt. eigenvalues -- 0.01924 0.02225 0.02252 0.02460 0.02580 Alpha virt. eigenvalues -- 0.02835 0.03301 0.03949 0.04079 0.04366 Alpha virt. eigenvalues -- 0.04865 0.05001 0.05237 0.05412 0.05966 Alpha virt. eigenvalues -- 0.06063 0.06336 0.06918 0.07059 0.07178 Alpha virt. eigenvalues -- 0.07568 0.07792 0.07943 0.08227 0.08543 Alpha virt. eigenvalues -- 0.08780 0.09011 0.09562 0.09618 0.09790 Alpha virt. eigenvalues -- 0.10015 0.10216 0.10332 0.10526 0.10676 Alpha virt. eigenvalues -- 0.10933 0.11319 0.11452 0.11767 0.11907 Alpha virt. eigenvalues -- 0.11990 0.12211 0.12339 0.12450 0.12510 Alpha virt. eigenvalues -- 0.12676 0.12946 0.13003 0.13091 0.13351 Alpha virt. eigenvalues -- 0.13675 0.13882 0.13958 0.14210 0.14542 Alpha virt. eigenvalues -- 0.14699 0.14754 0.15118 0.15285 0.15441 Alpha virt. eigenvalues -- 0.15618 0.15799 0.15938 0.16238 0.16534 Alpha virt. eigenvalues -- 0.16849 0.16905 0.16973 0.17302 0.17649 Alpha virt. eigenvalues -- 0.17824 0.18181 0.18283 0.18436 0.18553 Alpha virt. eigenvalues -- 0.18758 0.19017 0.19337 0.19555 0.19926 Alpha virt. eigenvalues -- 0.20181 0.20279 0.20382 0.20712 0.20846 Alpha virt. eigenvalues -- 0.21412 0.21447 0.21824 0.22044 0.22212 Alpha virt. eigenvalues -- 0.22554 0.22670 0.22832 0.23162 0.23256 Alpha virt. eigenvalues -- 0.23746 0.23988 0.24078 0.24306 0.24495 Alpha virt. eigenvalues -- 0.24533 0.24663 0.25042 0.25128 0.25529 Alpha virt. eigenvalues -- 0.25719 0.25792 0.25875 0.26242 0.26337 Alpha virt. eigenvalues -- 0.26555 0.26734 0.26975 0.27129 0.27299 Alpha virt. eigenvalues -- 0.27483 0.27604 0.27775 0.28143 0.28205 Alpha virt. eigenvalues -- 0.28508 0.28852 0.29036 0.29115 0.29352 Alpha virt. eigenvalues -- 0.29762 0.29850 0.30019 0.30461 0.30675 Alpha virt. eigenvalues -- 0.30767 0.31063 0.31202 0.31491 0.31939 Alpha virt. eigenvalues -- 0.32254 0.32680 0.33012 0.33050 0.33183 Alpha virt. eigenvalues -- 0.33427 0.33904 0.33981 0.34358 0.34510 Alpha virt. eigenvalues -- 0.35106 0.35136 0.35558 0.35747 0.36117 Alpha virt. eigenvalues -- 0.36478 0.37168 0.37331 0.37605 0.37849 Alpha virt. eigenvalues -- 0.38126 0.38270 0.38750 0.39021 0.39472 Alpha virt. eigenvalues -- 0.39738 0.39887 0.40383 0.40559 0.40659 Alpha virt. eigenvalues -- 0.40803 0.41016 0.41480 0.41836 0.42116 Alpha virt. eigenvalues -- 0.42699 0.42791 0.43152 0.43482 0.43970 Alpha virt. eigenvalues -- 0.44342 0.44389 0.44578 0.45136 0.45541 Alpha virt. eigenvalues -- 0.45748 0.46093 0.46320 0.46463 0.46961 Alpha virt. eigenvalues -- 0.47163 0.47327 0.47714 0.48156 0.48442 Alpha virt. eigenvalues -- 0.48828 0.48895 0.49165 0.49722 0.50263 Alpha virt. eigenvalues -- 0.50409 0.50663 0.50823 0.51048 0.51648 Alpha virt. eigenvalues -- 0.52283 0.52631 0.52807 0.53336 0.53937 Alpha virt. eigenvalues -- 0.54297 0.54490 0.54826 0.55243 0.55500 Alpha virt. eigenvalues -- 0.55627 0.55693 0.56772 0.56935 0.57104 Alpha virt. eigenvalues -- 0.57547 0.58384 0.58434 0.58633 0.58963 Alpha virt. eigenvalues -- 0.59193 0.59578 0.59692 0.60192 0.60749 Alpha virt. eigenvalues -- 0.60959 0.61130 0.61500 0.61989 0.62448 Alpha virt. eigenvalues -- 0.62687 0.62788 0.63404 0.63726 0.63904 Alpha virt. eigenvalues -- 0.64173 0.64620 0.64872 0.65187 0.65671 Alpha virt. eigenvalues -- 0.65958 0.66123 0.66429 0.66617 0.67004 Alpha virt. eigenvalues -- 0.67284 0.67765 0.68098 0.68288 0.68579 Alpha virt. eigenvalues -- 0.68754 0.69462 0.69687 0.69955 0.70738 Alpha virt. eigenvalues -- 0.70959 0.71626 0.71719 0.72087 0.72664 Alpha virt. eigenvalues -- 0.72878 0.72985 0.73132 0.73490 0.73624 Alpha virt. eigenvalues -- 0.73944 0.74247 0.74626 0.75124 0.75488 Alpha virt. eigenvalues -- 0.75720 0.75920 0.76443 0.76785 0.77029 Alpha virt. eigenvalues -- 0.77166 0.77436 0.77773 0.78112 0.78491 Alpha virt. eigenvalues -- 0.78702 0.79107 0.79697 0.80014 0.80228 Alpha virt. eigenvalues -- 0.80534 0.80971 0.81198 0.81497 0.81744 Alpha virt. eigenvalues -- 0.82243 0.82391 0.82836 0.83027 0.83308 Alpha virt. eigenvalues -- 0.83891 0.84343 0.84755 0.84910 0.85870 Alpha virt. eigenvalues -- 0.85927 0.86378 0.86812 0.86834 0.87191 Alpha virt. eigenvalues -- 0.87621 0.87875 0.88064 0.88171 0.88797 Alpha virt. eigenvalues -- 0.88973 0.89239 0.89363 0.89693 0.90146 Alpha virt. eigenvalues -- 0.90285 0.90745 0.91359 0.91718 0.91975 Alpha virt. eigenvalues -- 0.92185 0.92552 0.92795 0.93447 0.93660 Alpha virt. eigenvalues -- 0.93852 0.94179 0.94429 0.95051 0.95146 Alpha virt. eigenvalues -- 0.95554 0.95869 0.96516 0.96778 0.97008 Alpha virt. eigenvalues -- 0.97596 0.97983 0.98350 0.98783 0.98958 Alpha virt. eigenvalues -- 0.99160 0.99522 0.99724 1.00460 1.01076 Alpha virt. eigenvalues -- 1.01420 1.01691 1.01903 1.02502 1.02914 Alpha virt. eigenvalues -- 1.03304 1.03830 1.04240 1.04603 1.04838 Alpha virt. eigenvalues -- 1.05409 1.05871 1.06415 1.06914 1.07215 Alpha virt. eigenvalues -- 1.07685 1.08515 1.08889 1.09118 1.09767 Alpha virt. eigenvalues -- 1.09863 1.10518 1.10807 1.11135 1.11525 Alpha virt. eigenvalues -- 1.12388 1.13260 1.14143 1.14497 1.15265 Alpha virt. eigenvalues -- 1.15514 1.16083 1.16360 1.17142 1.17351 Alpha virt. eigenvalues -- 1.17797 1.18127 1.19021 1.19112 1.19693 Alpha virt. eigenvalues -- 1.20044 1.20374 1.21509 1.21967 1.22157 Alpha virt. eigenvalues -- 1.22595 1.23335 1.23805 1.24680 1.24733 Alpha virt. eigenvalues -- 1.25454 1.25757 1.26179 1.26655 1.27200 Alpha virt. eigenvalues -- 1.28217 1.28879 1.29146 1.29880 1.30145 Alpha virt. eigenvalues -- 1.30916 1.31686 1.32320 1.32854 1.33011 Alpha virt. eigenvalues -- 1.33441 1.34226 1.34262 1.35383 1.35875 Alpha virt. eigenvalues -- 1.36082 1.37570 1.37854 1.38380 1.38776 Alpha virt. eigenvalues -- 1.39320 1.40292 1.40531 1.41166 1.41392 Alpha virt. eigenvalues -- 1.42054 1.42717 1.42906 1.43147 1.43547 Alpha virt. eigenvalues -- 1.44289 1.44439 1.44675 1.45416 1.46446 Alpha virt. eigenvalues -- 1.46800 1.47175 1.48110 1.48404 1.49134 Alpha virt. eigenvalues -- 1.49436 1.50535 1.50742 1.51242 1.51655 Alpha virt. eigenvalues -- 1.52163 1.52319 1.53245 1.54897 1.55185 Alpha virt. eigenvalues -- 1.56025 1.56380 1.56535 1.57334 1.58070 Alpha virt. eigenvalues -- 1.59258 1.59656 1.59965 1.61075 1.62487 Alpha virt. eigenvalues -- 1.63193 1.63807 1.65728 1.66149 1.66317 Alpha virt. eigenvalues -- 1.67038 1.67459 1.67949 1.69872 1.70199 Alpha virt. eigenvalues -- 1.70440 1.71703 1.71912 1.72760 1.73099 Alpha virt. eigenvalues -- 1.75080 1.75518 1.76534 1.76759 1.78394 Alpha virt. eigenvalues -- 1.78639 1.78975 1.79216 1.80745 1.81138 Alpha virt. eigenvalues -- 1.82808 1.83328 1.84176 1.84770 1.85830 Alpha virt. eigenvalues -- 1.86260 1.87059 1.87645 1.88098 1.88978 Alpha virt. eigenvalues -- 1.89341 1.89850 1.91941 1.93131 1.94503 Alpha virt. eigenvalues -- 1.95298 1.95743 1.97376 1.98303 1.98590 Alpha virt. eigenvalues -- 1.98926 2.00210 2.00945 2.01610 2.03261 Alpha virt. eigenvalues -- 2.03819 2.04053 2.04895 2.05269 2.06008 Alpha virt. eigenvalues -- 2.06831 2.07239 2.08295 2.08851 2.09613 Alpha virt. eigenvalues -- 2.10371 2.11765 2.13140 2.14343 2.15126 Alpha virt. eigenvalues -- 2.15723 2.16781 2.17355 2.17987 2.18859 Alpha virt. eigenvalues -- 2.20135 2.22408 2.23635 2.24436 2.25624 Alpha virt. eigenvalues -- 2.26666 2.27972 2.28887 2.29482 2.29885 Alpha virt. eigenvalues -- 2.31695 2.32815 2.34055 2.35237 2.35572 Alpha virt. eigenvalues -- 2.36568 2.37618 2.38676 2.39652 2.40405 Alpha virt. eigenvalues -- 2.41575 2.43530 2.44266 2.44373 2.45642 Alpha virt. eigenvalues -- 2.46706 2.47950 2.48558 2.49675 2.51636 Alpha virt. eigenvalues -- 2.52042 2.52833 2.53210 2.54287 2.54454 Alpha virt. eigenvalues -- 2.56125 2.57392 2.59207 2.59741 2.60913 Alpha virt. eigenvalues -- 2.62027 2.63581 2.64747 2.65367 2.66178 Alpha virt. eigenvalues -- 2.67285 2.69347 2.70223 2.72738 2.74239 Alpha virt. eigenvalues -- 2.75423 2.76589 2.79007 2.80441 2.81810 Alpha virt. eigenvalues -- 2.82627 2.83211 2.86727 2.86961 2.87361 Alpha virt. eigenvalues -- 2.87673 2.88154 2.88916 2.89753 2.90464 Alpha virt. eigenvalues -- 2.91492 2.92212 2.92426 2.93939 2.94144 Alpha virt. eigenvalues -- 2.94571 2.94880 2.95585 2.96553 2.96821 Alpha virt. eigenvalues -- 2.99411 2.99899 3.01880 3.02144 3.02543 Alpha virt. eigenvalues -- 3.05230 3.05767 3.07129 3.07993 3.09486 Alpha virt. eigenvalues -- 3.09800 3.10556 3.11763 3.12003 3.13075 Alpha virt. eigenvalues -- 3.13382 3.14386 3.15482 3.16633 3.16784 Alpha virt. eigenvalues -- 3.16909 3.18138 3.19691 3.20907 3.22305 Alpha virt. eigenvalues -- 3.23212 3.23979 3.25785 3.25952 3.27049 Alpha virt. eigenvalues -- 3.27735 3.28607 3.28964 3.30015 3.30118 Alpha virt. eigenvalues -- 3.31230 3.32227 3.32457 3.33806 3.34136 Alpha virt. eigenvalues -- 3.34796 3.35227 3.35879 3.37019 3.38535 Alpha virt. eigenvalues -- 3.38613 3.38930 3.39648 3.40165 3.40809 Alpha virt. eigenvalues -- 3.41335 3.41492 3.42194 3.42912 3.43455 Alpha virt. eigenvalues -- 3.43725 3.44290 3.44956 3.45749 3.46409 Alpha virt. eigenvalues -- 3.46692 3.47074 3.47433 3.48101 3.48443 Alpha virt. eigenvalues -- 3.49236 3.50737 3.50941 3.51401 3.52407 Alpha virt. eigenvalues -- 3.52652 3.53704 3.54865 3.55166 3.55662 Alpha virt. eigenvalues -- 3.56612 3.56856 3.57731 3.58075 3.58393 Alpha virt. eigenvalues -- 3.59358 3.59521 3.60105 3.60419 3.60698 Alpha virt. eigenvalues -- 3.62134 3.62541 3.63020 3.63566 3.64297 Alpha virt. eigenvalues -- 3.64458 3.64791 3.65241 3.66249 3.66548 Alpha virt. eigenvalues -- 3.67348 3.67742 3.68212 3.68543 3.69497 Alpha virt. eigenvalues -- 3.70237 3.70545 3.70957 3.71254 3.73005 Alpha virt. eigenvalues -- 3.73036 3.74521 3.75374 3.75648 3.76514 Alpha virt. eigenvalues -- 3.76711 3.77409 3.77988 3.78723 3.79584 Alpha virt. eigenvalues -- 3.80404 3.81309 3.82328 3.82581 3.83673 Alpha virt. eigenvalues -- 3.84397 3.85802 3.86217 3.86954 3.87357 Alpha virt. eigenvalues -- 3.88220 3.88606 3.90314 3.90849 3.91808 Alpha virt. eigenvalues -- 3.92071 3.93676 3.96146 3.96621 3.97241 Alpha virt. eigenvalues -- 3.99351 4.00085 4.00414 4.01169 4.02619 Alpha virt. eigenvalues -- 4.03883 4.04585 4.05913 4.05993 4.06455 Alpha virt. eigenvalues -- 4.06849 4.07164 4.08221 4.09407 4.10356 Alpha virt. eigenvalues -- 4.11396 4.12460 4.14884 4.15343 4.15484 Alpha virt. eigenvalues -- 4.17752 4.19044 4.19258 4.20510 4.22445 Alpha virt. eigenvalues -- 4.24162 4.24273 4.28114 4.30763 4.31233 Alpha virt. eigenvalues -- 4.35167 4.38115 4.39527 4.42569 4.48423 Alpha virt. eigenvalues -- 4.49379 4.50748 4.53181 4.55870 4.57316 Alpha virt. eigenvalues -- 4.63086 4.66836 4.67794 4.74159 4.79473 Alpha virt. eigenvalues -- 4.79960 4.80426 4.80886 4.82709 4.85475 Alpha virt. eigenvalues -- 4.87497 4.95333 4.98324 5.01088 5.01493 Alpha virt. eigenvalues -- 5.04711 5.04855 5.06879 5.09211 5.10494 Alpha virt. eigenvalues -- 5.11061 5.11904 5.14482 5.16185 5.17947 Alpha virt. eigenvalues -- 5.20356 5.21493 5.25504 5.26654 5.27386 Alpha virt. eigenvalues -- 5.30857 5.33726 5.35863 5.40186 5.45715 Alpha virt. eigenvalues -- 5.51369 5.53147 5.58916 5.61345 5.67232 Alpha virt. eigenvalues -- 5.73764 5.77124 5.93589 5.94664 6.35754 Alpha virt. eigenvalues -- 6.43173 6.50362 6.61589 6.76334 6.82644 Alpha virt. eigenvalues -- 6.99260 7.11995 7.15876 7.27420 7.51408 Alpha virt. eigenvalues -- 8.15144 8.25600 8.26216 8.27052 8.29245 Alpha virt. eigenvalues -- 8.29810 8.34721 8.35356 8.35564 8.37151 Alpha virt. eigenvalues -- 8.39640 8.40925 8.41824 8.42853 8.43209 Alpha virt. eigenvalues -- 8.46241 8.48728 8.49127 8.49909 8.50858 Alpha virt. eigenvalues -- 8.51661 8.52278 8.53177 8.54649 8.55019 Alpha virt. eigenvalues -- 8.56104 8.57309 8.57934 8.59186 8.61564 Alpha virt. eigenvalues -- 8.65627 8.66286 8.66872 8.68751 8.69062 Alpha virt. eigenvalues -- 8.70378 8.70591 8.73305 8.74903 8.75822 Alpha virt. eigenvalues -- 8.76364 8.77767 8.78290 8.80466 8.83329 Alpha virt. eigenvalues -- 8.83589 8.85451 8.87269 8.89420 8.90036 Alpha virt. eigenvalues -- 8.94163 8.96945 9.07467 9.14355 9.18500 Alpha virt. eigenvalues -- 9.20519 9.24529 9.27522 9.49780 9.57592 Alpha virt. eigenvalues -- 9.75194 9.79704 17.34415 17.73374 17.84798 Alpha virt. eigenvalues -- 23.70778 23.72635 23.86000 23.89892 23.97375 Alpha virt. eigenvalues -- 23.99773 24.01462 24.02174 24.02978 24.05167 Alpha virt. eigenvalues -- 24.06031 24.06531 24.08156 24.09966 24.13437 Alpha virt. eigenvalues -- 24.16003 24.17063 24.18880 24.19478 24.24120 Alpha virt. eigenvalues -- 24.24668 24.27909 35.61124 35.62047 35.72585 Alpha virt. eigenvalues -- 35.74558 35.86872 50.17291 66.86491 66.90429 Alpha virt. eigenvalues -- 189.37288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.477716 -0.006156 0.000007 0.014930 -0.011387 -0.004729 2 F -0.006156 9.275363 0.000161 -0.003933 -0.001238 -0.001789 3 F 0.000007 0.000161 9.351384 0.002832 0.000615 0.000085 4 O 0.014930 -0.003933 0.002832 8.388230 0.036873 -0.021432 5 N -0.011387 -0.001238 0.000615 0.036873 6.696760 -0.212565 6 N -0.004729 -0.001789 0.000085 -0.021432 -0.212565 7.462478 7 N 0.000227 -0.000094 0.000712 -0.004799 0.038841 -0.030802 8 N -0.175466 0.000005 -0.000022 0.021356 -0.010367 0.007234 9 N 0.000046 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004138 -0.002527 0.000844 0.014988 -0.014465 0.281434 11 C -0.007077 -0.008594 -0.009327 -0.023927 0.352394 -0.140656 12 C 0.176007 -0.077487 -0.000695 -0.072731 -0.386815 -0.098577 13 C 0.100339 -0.138504 -0.031738 0.243101 -0.090029 -0.003564 14 C 0.174373 -0.031041 0.002686 -0.117991 -0.006470 -0.024487 15 C -0.064464 -0.027144 -0.003602 0.118587 -0.003586 -0.001783 16 C -1.282672 0.028704 0.000066 -0.036524 0.009637 0.002813 17 C -2.819457 -0.001930 -0.000003 -0.053663 0.002329 0.020011 18 C 2.392749 0.004990 0.000009 -0.022079 -0.000289 -0.016543 19 C -0.014454 0.000000 0.000000 -0.000144 -0.000169 0.000259 20 C 0.272034 -0.000042 -0.000002 0.013801 0.000711 -0.000326 21 C -0.215866 -0.000013 0.000000 0.000943 -0.000356 0.001985 22 C -0.024160 -0.000002 0.000000 0.002714 -0.000206 0.000273 23 C -0.033585 -0.000001 0.000000 0.001065 -0.000701 0.000748 24 C -0.050225 -0.000004 0.000002 -0.008369 0.000898 -0.000662 25 C 0.274249 0.000054 -0.000002 0.018252 -0.000769 -0.006757 26 C -0.017639 0.004476 -0.063173 -0.034026 0.071161 0.078970 27 C 0.037662 0.032711 -0.023515 -0.042021 0.152657 0.039998 28 C 0.017314 0.002737 0.265332 0.066768 0.037165 -0.010674 29 C -0.004838 0.082977 -0.172860 0.029414 0.031477 0.010920 30 C -0.028672 0.039530 0.025084 -0.016060 0.028119 -0.009548 31 C -0.094666 0.154764 0.023320 -0.047711 0.090898 -0.001919 32 H 0.000314 -0.000067 -0.000019 0.001176 0.011967 -0.029086 33 H -0.000273 0.003930 -0.000856 -0.000970 -0.041541 0.000305 34 H 0.000353 -0.002164 0.000718 0.080142 -0.080887 0.111763 35 H -0.154658 0.021087 0.000158 -0.015847 -0.002020 -0.007591 36 H -0.192518 -0.000036 0.000000 -0.000228 -0.000616 0.000509 37 H 0.010820 0.000003 0.000000 -0.000130 0.000154 -0.000146 38 H 0.000455 0.000000 0.000000 0.000024 0.000007 0.000006 39 H 0.000016 0.000000 0.000000 -0.000221 -0.000068 0.000343 40 H 0.004956 0.000041 -0.000011 0.002608 0.003851 -0.008460 41 H -0.000183 -0.001608 -0.022201 -0.001167 0.011263 -0.015611 42 H 0.000026 -0.001496 -0.012521 -0.000407 0.000029 -0.000152 43 H 0.000922 -0.022538 -0.001655 0.000123 -0.001646 0.000186 44 H 0.000702 0.001139 -0.000094 0.003197 0.023872 -0.019757 45 H -0.068202 -0.003231 0.000027 0.002530 -0.095476 0.047182 46 H -0.009226 -0.001303 0.000762 -0.014924 -0.001981 0.001757 47 H 0.007731 0.000498 -0.000206 -0.000621 -0.000360 0.000505 48 H 0.006073 0.003005 -0.001271 0.004504 0.001158 -0.001730 7 8 9 10 11 12 1 S 0.000227 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-0.003099 0.008144 -0.088418 18 C 0.000849 -0.249469 -0.003444 0.001550 -0.014948 -0.088548 19 C -0.000003 0.000113 -0.187796 -0.000130 0.000066 0.000693 20 C 0.000122 -0.209666 0.022494 -0.000861 -0.000202 0.003843 21 C -0.000063 -0.072225 0.002581 -0.000588 0.000633 -0.007595 22 C -0.000006 -0.024873 -0.043474 -0.000090 0.000178 0.002907 23 C -0.000004 0.019258 0.563927 -0.000170 0.000052 0.004645 24 C -0.000046 0.055871 -0.025247 -0.000368 0.001031 -0.001894 25 C -0.000022 0.111509 0.005508 0.001989 -0.000399 0.036200 26 C -0.014922 0.035465 -0.000002 0.054850 0.160991 -1.498990 27 C -0.011258 -0.017703 0.000000 0.030516 0.025384 -1.189999 28 C 0.014921 -0.002143 0.000000 0.011871 -0.116317 0.262739 29 C -0.007235 0.000546 0.000000 0.001806 0.055830 -0.248019 30 C 0.001614 -0.004546 0.000000 -0.004028 0.003545 -0.404142 31 C -0.006207 0.002447 0.000000 -0.003504 0.022456 -0.699409 32 H -0.021432 0.000156 0.000000 0.411138 -0.025191 0.038059 33 H -0.002788 -0.000088 0.000000 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-0.022538 0.001139 -0.003231 -0.001303 0.000498 0.003005 3 F -0.001655 -0.000094 0.000027 0.000762 -0.000206 -0.001271 4 O 0.000123 0.003197 0.002530 -0.014924 -0.000621 0.004504 5 N -0.001646 0.023872 -0.095476 -0.001981 -0.000360 0.001158 6 N 0.000186 -0.019757 0.047182 0.001757 0.000505 -0.001730 7 N 0.000146 -0.004761 0.004713 -0.000082 0.000058 0.000192 8 N -0.000093 0.014493 -0.037180 -0.007691 0.008564 0.004947 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C -0.000177 0.005964 -0.032541 -0.001400 0.000359 0.000857 11 C 0.000967 0.039616 0.011324 0.004381 -0.001030 -0.006429 12 C 0.006210 0.401923 0.255802 -0.009666 -0.027325 0.009507 13 C 0.010330 -0.117729 -0.074233 -0.014515 -0.010053 0.007044 14 C -0.001826 0.019785 0.074970 0.020729 -0.070587 -0.113616 15 C 0.003993 0.003633 -0.073917 0.301344 0.503659 0.479281 16 C -0.002765 -0.011412 0.195488 0.039925 0.005826 -0.069590 17 C 0.000001 -0.009359 0.051685 -0.002601 0.013644 -0.011881 18 C -0.000556 0.007083 -0.087339 -0.023253 -0.035544 0.004936 19 C 0.000000 0.000043 0.001631 0.000184 -0.000045 -0.000018 20 C -0.000014 -0.000563 0.003024 -0.002241 -0.003544 0.002264 21 C -0.000012 -0.000600 0.000794 0.002345 -0.002388 -0.000022 22 C -0.000001 -0.000111 -0.001136 0.000540 -0.000305 0.000077 23 C 0.000001 -0.000044 0.004759 0.001224 -0.000353 -0.000153 24 C 0.000006 0.000310 0.005823 0.000793 0.001519 -0.001310 25 C 0.000019 0.000573 -0.006805 0.006630 0.001670 -0.001713 26 C -0.006838 0.022707 -0.081837 0.031939 0.017086 0.011352 27 C 0.007680 -0.011691 0.015097 0.015768 -0.004168 0.029633 28 C -0.014531 -0.002095 0.004719 -0.006920 -0.008045 -0.000859 29 C -0.104308 0.008136 -0.001476 -0.001289 0.002175 0.008423 30 C 0.392569 0.024461 -0.003309 0.002346 0.002638 0.009649 31 C 0.002822 0.012288 -0.019946 -0.002831 0.010110 0.042500 32 H -0.000034 0.001789 -0.004578 -0.000123 0.000021 0.000027 33 H -0.000449 -0.021227 0.017820 0.000165 -0.000238 -0.000386 34 H 0.000143 -0.012428 0.031337 0.011294 0.001557 -0.006038 35 H -0.006378 -0.025390 0.018461 0.004590 -0.033132 -0.017601 36 H -0.000002 -0.000907 -0.001307 -0.000795 0.001464 -0.000448 37 H 0.000000 0.000259 0.000714 0.000447 -0.000439 0.000010 38 H 0.000000 -0.000009 -0.000175 -0.000044 0.000036 0.000001 39 H 0.000000 -0.000005 0.000026 0.000255 -0.000044 -0.000021 40 H 0.000001 0.001005 -0.005205 -0.006952 0.001788 0.001082 41 H 0.001611 0.001724 -0.006166 -0.002968 0.000016 0.000444 42 H 0.004365 -0.000045 -0.000253 -0.000191 0.000085 -0.000376 43 H 0.665017 -0.002708 0.000789 0.000323 0.000199 -0.001522 44 H -0.002708 0.734202 -0.111077 -0.003095 0.001184 0.003393 45 H 0.000789 -0.111077 0.834096 0.009933 -0.005394 -0.006572 46 H 0.000323 -0.003095 0.009933 0.659364 -0.022024 -0.034936 47 H 0.000199 0.001184 -0.005394 -0.022024 0.607728 -0.004613 48 H -0.001522 0.003393 -0.006572 -0.034936 -0.004613 0.620601 Mulliken charges: 1 1 S -0.693589 2 F -0.323234 3 F -0.331030 4 O -0.528229 5 N 0.361176 6 N -0.400415 7 N -0.438680 8 N -0.160212 9 N -0.281701 10 C 0.316648 11 C 0.250052 12 C -0.328020 13 C -0.027211 14 C -0.036214 15 C -0.343802 16 C 1.067246 17 C 0.665661 18 C -0.259754 19 C -0.679118 20 C 0.663886 21 C -0.139552 22 C -0.269409 23 C 0.927105 24 C -0.427639 25 C -0.014751 26 C 0.415379 27 C -0.240844 28 C -0.021765 29 C 0.106746 30 C -0.265231 31 C 0.203903 32 H 0.015916 33 H 0.040264 34 H 0.500243 35 H 0.069302 36 H 0.026449 37 H 0.013598 38 H 0.062043 39 H 0.075914 40 H -0.023917 41 H 0.034167 42 H 0.068253 43 H 0.069631 44 H 0.021624 45 H 0.134615 46 H 0.054012 47 H 0.040336 48 H 0.030146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.693589 2 F -0.323234 3 F -0.331030 4 O -0.027986 5 N 0.361176 6 N -0.400415 7 N -0.438680 8 N -0.160212 9 N -0.281701 10 C 0.332564 11 C 0.290317 12 C -0.171781 13 C -0.027211 14 C 0.033088 15 C -0.219309 16 C 1.067246 17 C 0.692110 18 C -0.259754 19 C -0.679118 20 C 0.663886 21 C -0.125953 22 C -0.207366 23 C 0.927105 24 C -0.351725 25 C -0.038668 26 C 0.415379 27 C -0.206677 28 C -0.021765 29 C 0.174999 30 C -0.195600 31 C 0.203903 Electronic spatial extent (au): = 100149.5218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3020 Y= 0.8090 Z= -3.1720 Tot= 11.7665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.4297 YY= -198.4772 ZZ= -238.9928 XY= -91.4073 XZ= -85.4563 YZ= -5.1391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8703 YY= 15.8227 ZZ= -24.6929 XY= -91.4073 XZ= -85.4563 YZ= -5.1391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.9356 YYY= -5200.2702 ZZZ= -4009.3895 XYY= -953.1731 XXY= -1711.8902 XXZ= -1233.6915 XZZ= -973.4042 YZZ= -1582.6684 YYZ= -1206.6176 XYZ= -522.2326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4207.1061 YYYY= -95843.6320 ZZZZ= -60703.8784 XXXY= -2230.4789 XXXZ= -2861.6586 YYYX= -11295.9949 YYYZ= -27488.6843 ZZZX= -12272.1486 ZZZY= -24364.5499 XXYY= -16487.8152 XXZZ= -11130.3554 YYZZ= -22037.2906 XXYZ= -8551.4894 YYXZ= -4659.2916 ZZXY= -5166.4196 N-N= 3.103226780824D+03 E-N=-1.041450500926D+04 KE= 1.789443782833D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\03-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=chloroform)\\Isavuconazole_GALJUC_2113413_opt_ch loroform_UV\\0,1\S,0,-2.977993,7.974257,6.702291\F,0,-2.003604,10.8188 29,2.785166\F,0,2.377392,9.356585,-0.093088\O,0,1.104307,8.430153,4.45 7683\N,0,1.122461,11.237029,5.083702\N,0,2.14846,10.961319,5.935465\N, 0,2.686647,12.699818,4.577293\N,0,-0.488733,7.369761,6.502958\N,0,3.75 7895,4.173528,12.013763\C,0,3.055035,11.863421,5.589429\C,0,1.466717,1 2.272551,4.286436\C,0,-0.098517,10.448753,5.105077\C,0,-0.044207,9.199 796,4.166802\C,0,-1.346059,8.335225,4.375395\C,0,-1.366486,7.102225,3. 44796\C,0,-1.469266,7.886388,5.812745\C,0,-2.190471,7.267122,8.067147\ C,0,-0.869117,7.017951,7.78877\C,0,2.976151,4.657913,11.300126\C,0,0.1 19875,6.419334,8.70297\C,0,-0.123038,6.335053,10.085868\C,0,0.806285,5 .757106,10.939308\C,0,2.013031,5.252994,10.422828\C,0,2.270863,5.33889 6,9.04438\C,0,1.332041,5.916223,8.199009\C,0,0.073124,9.649833,2.70713 2\C,0,1.187297,9.292126,1.939513\C,0,1.288488,9.719079,0.621404\C,0,0. 316214,10.501512,0.011888\C,0,-0.799851,10.86626,0.764158\C,0,-0.89819 8,10.438859,2.081038\H,0,4.012295,11.924387,6.088976\H,0,0.807965,12.6 77401,3.531634\H,0,0.943075,7.997893,5.319702\H,0,-2.20665,8.966006,4. 140123\H,0,-2.741124,7.060349,8.972637\H,0,-1.03845,6.738939,10.504402 \H,0,0.609172,5.700344,12.004044\H,0,3.20114,4.951349,8.643928\H,0,1.5 29878,5.974444,7.13549\H,0,1.967518,8.683935,2.377047\H,0,0.431841,10. 814376,-1.019281\H,0,-1.592286,11.475063,0.34399\H,0,-0.933249,11.0935 44,4.827817\H,0,-0.236615,10.124383,6.136705\H,0,-0.483635,6.482942,3. 620356\H,0,-2.258438,6.499687,3.638377\H,0,-1.378543,7.408069,2.399393 \\Version=ES64L-G09RevD.01\HF=-1795.8661637\RMSD=3.467e-09\PG=C01 [X(C 22H17F2N5O1S1)]\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 1 days 18 hours 45 minutes 53.8 seconds. File lengths (MBytes): RWF= 2318 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 3 16:17:41 2024.