Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-28279.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 28281. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 7-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chl oroform) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=7,74=-5/1,2,3,8; 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 -2.93787 8.06345 6.75335 F -2.00019 10.80339 2.7303 F 2.4155 9.29122 -0.06507 O 1.11259 8.45339 4.48055 N 1.10919 11.28941 5.06314 N 2.10841 11.10424 5.96742 N 2.64073 12.7729 4.53852 N -0.48049 7.37313 6.51725 N 3.72582 4.04661 11.9649 C 2.99945 12.01251 5.61004 C 1.44921 12.29043 4.22444 C -0.09792 10.47681 5.09797 C -0.03954 9.21798 4.17452 C -1.34099 8.35901 4.4004 C -1.39619 7.12639 3.47494 C -1.45156 7.91755 5.84094 C -2.15432 7.33683 8.10758 C -0.84943 7.03997 7.80928 C 2.95668 4.55418 11.26607 C 0.13128 6.40843 8.70958 C -0.10922 6.30361 10.08968 C 0.81038 5.69631 10.92993 C 2.00509 5.1803 10.40347 C 2.26048 5.28462 9.02855 C 1.33188 5.8929 8.19627 C 0.08302 9.64104 2.70627 C 1.20449 9.27217 1.95615 C 1.31148 9.66752 0.6338 C 0.34689 10.42661 -0.00622 C -0.77539 10.80255 0.72699 C -0.88127 10.40795 2.04979 H 3.93168 12.13419 6.14051 H 0.81191 12.63293 3.42443 H 0.9422 7.99276 5.32328 H -2.19925 8.99522 4.17957 H -2.69805 7.16034 9.02155 H -1.01638 6.7103 10.51861 H 0.61322 5.625 11.99212 H 3.18121 4.88849 8.61893 H 1.53178 5.96579 7.13584 H 1.98335 8.6788 2.41255 H 0.46822 10.71484 -1.0422 H -1.56484 11.39554 0.28319 H -0.9455 11.10618 4.82955 H -0.22037 10.15926 6.13187 H -0.53329 6.47923 3.63778 H -2.3022 6.55076 3.67456 H -1.41124 7.42997 2.42706 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937873 8.063448 6.753348 2 9 0 -2.000185 10.803386 2.730298 3 9 0 2.415503 9.291221 -0.065065 4 8 0 1.112593 8.453391 4.480547 5 7 0 1.109194 11.289415 5.063142 6 7 0 2.108414 11.104236 5.967420 7 7 0 2.640733 12.772903 4.538517 8 7 0 -0.480493 7.373132 6.517250 9 7 0 3.725817 4.046610 11.964901 10 6 0 2.999448 12.012510 5.610036 11 6 0 1.449211 12.290433 4.224443 12 6 0 -0.097921 10.476810 5.097966 13 6 0 -0.039536 9.217982 4.174515 14 6 0 -1.340991 8.359010 4.400403 15 6 0 -1.396192 7.126387 3.474935 16 6 0 -1.451556 7.917551 5.840939 17 6 0 -2.154324 7.336825 8.107576 18 6 0 -0.849425 7.039967 7.809275 19 6 0 2.956678 4.554183 11.266074 20 6 0 0.131279 6.408428 8.709584 21 6 0 -0.109220 6.303607 10.089683 22 6 0 0.810378 5.696314 10.929928 23 6 0 2.005088 5.180302 10.403465 24 6 0 2.260476 5.284616 9.028553 25 6 0 1.331884 5.892902 8.196266 26 6 0 0.083018 9.641044 2.706265 27 6 0 1.204493 9.272169 1.956151 28 6 0 1.311482 9.667523 0.633803 29 6 0 0.346887 10.426612 -0.006222 30 6 0 -0.775394 10.802553 0.726987 31 6 0 -0.881269 10.407950 2.049792 32 1 0 3.931676 12.134190 6.140509 33 1 0 0.811914 12.632935 3.424433 34 1 0 0.942196 7.992762 5.323279 35 1 0 -2.199251 8.995218 4.179569 36 1 0 -2.698050 7.160343 9.021546 37 1 0 -1.016378 6.710299 10.518611 38 1 0 0.613219 5.624995 11.992116 39 1 0 3.181212 4.888485 8.618931 40 1 0 1.531776 5.965791 7.135839 41 1 0 1.983350 8.678799 2.412554 42 1 0 0.468224 10.714842 -1.042200 43 1 0 -1.564838 11.395540 0.283185 44 1 0 -0.945504 11.106178 4.829549 45 1 0 -0.220368 10.159258 6.131866 46 1 0 -0.533293 6.479226 3.637782 47 1 0 -2.302199 6.550759 3.674558 48 1 0 -1.411243 7.429968 2.427057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956960 0.000000 3 F 8.755388 5.440496 0.000000 4 O 4.660896 4.274954 4.802304 0.000000 5 N 5.444484 3.917477 5.656654 2.895248 0.000000 6 N 5.943828 5.239280 6.306521 3.198348 1.360313 7 N 7.629239 5.356003 5.776314 4.582222 2.195810 8 N 2.563395 5.330770 7.442629 2.802328 4.469766 9 N 9.364830 12.795273 13.188743 9.069962 10.341142 10 C 7.221775 5.895015 6.320853 4.183694 2.096430 11 C 6.596156 4.042538 5.322487 3.860284 1.349468 12 C 4.077981 3.054687 5.863430 2.437370 1.455564 13 C 4.047677 2.905755 4.899655 1.416212 2.529837 14 C 2.858975 3.032946 5.909371 2.456706 3.876842 15 C 3.742039 3.799949 5.634459 3.011013 5.111767 16 C 1.750118 4.278449 7.191801 2.951720 4.304866 17 C 1.725069 6.399681 9.565304 5.007475 5.961719 18 C 2.554234 6.425230 8.816639 4.114330 5.425426 19 C 8.211295 11.682573 12.293377 8.040389 9.340927 20 C 3.998205 7.720794 9.514339 4.798917 6.170648 21 C 4.714812 8.830872 10.882048 6.129992 7.183935 22 C 6.090692 10.060586 11.678598 7.020493 8.111180 23 C 6.787396 10.321762 11.254253 6.825732 8.163513 24 C 6.318330 9.395641 9.938350 5.660665 7.287492 25 C 5.002410 8.067983 8.998466 4.517827 6.244070 26 C 5.290886 2.385655 3.639111 2.370363 3.053692 27 C 6.452387 3.635091 2.356315 2.655451 3.705638 28 C 7.620952 4.080761 1.359736 4.038702 4.721281 29 C 7.878196 3.624810 2.360455 4.960948 5.198461 30 C 6.963910 2.348056 3.618466 4.813758 4.752993 31 C 5.643558 1.368003 4.072887 3.701940 3.717419 32 H 8.008571 6.970477 6.992167 4.924529 3.137000 33 H 6.784010 3.425927 5.090692 4.321386 2.139810 34 H 4.135823 4.825014 5.735057 0.975403 3.311115 35 H 2.835154 2.325830 6.276981 3.369343 4.121875 36 H 2.453128 7.303327 10.642160 6.067425 6.871194 37 H 4.438509 8.853195 11.421609 6.635443 7.432934 38 H 6.782404 10.928261 12.730477 8.041944 8.963388 39 H 7.141708 9.823896 9.766380 5.840716 7.609783 40 H 4.952194 7.435447 7.980757 3.662573 5.728492 41 H 6.590871 4.525857 2.588516 2.255132 3.821660 42 H 8.910777 4.509171 2.602573 6.002508 6.165726 43 H 7.406151 2.555100 4.515811 5.782969 5.478111 44 H 4.114455 2.368732 6.208678 3.375625 2.076036 45 H 3.487620 3.892726 6.789938 2.722797 2.046255 46 H 4.242466 4.655498 5.505796 2.704907 5.278952 47 H 3.488733 4.366655 6.614501 3.991294 6.001719 48 H 4.631273 3.437842 4.931422 3.410860 5.310073 6 7 8 9 10 6 N 0.000000 7 N 2.260437 0.000000 8 N 4.574482 6.543314 0.000000 9 N 9.401907 11.509856 7.644324 0.000000 10 C 1.321600 1.361994 5.869996 10.216041 0.000000 11 C 2.208977 1.323308 5.758522 11.535087 2.097700 12 C 2.453065 3.617354 3.434173 10.154961 3.494894 13 C 3.374337 4.466968 3.014353 10.080232 4.370987 14 C 4.678697 5.946062 2.488665 10.074273 5.800921 15 C 5.858159 7.022187 3.186702 10.382655 6.910463 16 C 4.779576 6.482097 1.302594 8.904622 6.052557 17 C 6.078206 8.079709 2.309148 7.764054 7.393315 18 C 5.353459 7.466299 1.384355 6.867478 6.661581 19 C 8.467496 10.625780 6.504763 1.156531 9.360515 20 C 5.786116 8.012596 2.472094 5.394069 7.017074 21 C 6.704998 8.957091 3.747533 4.828870 7.894468 22 C 7.453657 9.709709 4.893853 3.506063 8.543279 23 C 7.401498 9.615053 5.107767 2.585391 8.405045 24 C 6.577358 8.739534 4.263971 3.507424 7.582671 25 C 5.720905 7.901052 2.880084 4.831389 6.849741 26 C 4.108320 4.439324 4.470411 11.414465 4.749874 27 C 4.501535 4.581107 5.220071 11.568864 4.907363 28 C 5.580924 5.163050 6.564324 12.877013 5.754224 29 C 6.264707 5.605485 7.250102 13.979606 6.410422 30 C 5.989115 5.484520 6.736100 13.863419 6.289483 31 C 4.977030 4.918460 5.415618 12.649161 5.505444 32 H 2.101202 2.154267 6.502064 9.968695 1.079471 33 H 3.237996 2.146009 6.237096 12.456139 3.153901 34 H 3.384709 5.133286 1.957946 8.211687 4.524698 35 H 5.118627 6.150219 3.324161 10.963875 6.178734 36 H 6.927054 8.949915 3.351766 7.721706 8.224561 37 H 7.055802 9.267748 4.091138 5.628091 8.266463 38 H 8.279774 10.524236 5.850329 3.490030 9.339453 39 H 6.842292 8.894152 4.898838 3.492973 7.735517 40 H 5.301069 7.369711 2.532289 5.640648 6.406633 41 H 4.305283 4.659781 4.962239 10.758285 4.729691 42 H 7.209481 6.332441 8.319397 14.975377 7.234866 43 H 6.774080 6.139365 7.497942 14.780402 7.041924 44 H 3.259014 3.965321 4.123130 11.071223 4.122286 45 H 2.518581 4.189964 2.824656 9.325296 3.751542 46 H 5.813480 7.106063 3.015492 9.664292 6.854727 47 H 6.741281 7.993377 3.475026 10.551660 7.853933 48 H 6.198581 7.030201 4.195141 11.349316 7.112330 11 12 13 14 15 11 C 0.000000 12 C 2.538875 0.000000 13 C 3.414501 1.562312 0.000000 14 C 4.824135 2.552821 1.575641 0.000000 15 C 5.943522 3.942724 2.589343 1.542368 0.000000 16 C 5.490866 2.989004 2.542025 1.510713 2.495392 17 C 7.252752 4.811034 4.845622 3.930586 4.698980 18 C 6.760336 4.441604 4.314064 3.688078 4.369545 19 C 10.569134 9.080399 9.001029 8.948972 9.287925 20 C 7.513416 5.445002 5.337567 4.953927 5.500017 21 C 8.524778 6.506381 6.594517 6.173317 6.788826 22 C 9.426242 7.595389 7.665514 7.372451 7.905124 23 C 9.436274 7.786139 7.699556 7.572132 7.959930 24 C 8.533411 6.926069 6.657560 6.621347 6.899711 25 C 7.531105 5.714544 5.395501 5.256855 5.590604 26 C 3.345237 2.539976 1.532892 2.557639 3.017021 27 C 3.783511 3.608108 2.543950 3.645232 3.697925 28 C 4.448744 4.750801 3.816278 4.789060 4.675564 29 C 4.752628 5.123779 4.369058 5.151918 5.103750 30 C 4.403959 4.435148 3.864945 4.448009 4.631501 31 C 3.701890 3.147974 2.576623 3.151963 3.614531 32 H 3.139801 4.480118 5.304708 6.714236 7.782644 33 H 1.078643 2.877045 3.598541 4.884051 5.932989 34 H 4.464805 2.702426 1.945410 2.489735 3.104036 35 H 4.916475 2.730230 2.171179 1.090935 2.152659 36 H 8.156580 5.757960 5.898753 4.963202 5.697445 37 H 8.765476 6.664350 6.891317 6.344769 7.066170 38 H 10.269552 8.460209 8.628472 8.302282 8.878867 39 H 8.780671 7.374231 6.990751 7.091604 7.240271 40 H 6.963055 5.211346 4.670675 4.632807 4.829306 41 H 4.075800 3.843952 2.736292 3.886522 3.867808 42 H 5.584116 6.170804 5.450920 6.200414 6.062802 43 H 5.041710 5.116447 4.712829 5.120752 5.333046 44 H 2.739210 1.089288 2.194341 2.808471 4.228101 45 H 3.311746 1.088477 2.179432 2.737636 4.200018 46 H 6.168032 4.278126 2.834195 2.183473 1.090840 47 H 6.878903 4.722161 3.533225 2.172681 1.091808 48 H 5.919199 4.259321 2.851698 2.182235 1.091071 16 17 18 19 20 16 C 0.000000 17 C 2.443106 0.000000 18 C 2.237647 1.371083 0.000000 19 C 7.757375 6.621295 5.710955 0.000000 20 C 3.607207 2.539353 1.473492 4.237540 0.000000 21 C 4.739041 3.029643 2.508065 3.720767 1.404813 22 C 5.995669 4.409808 3.781379 2.454396 2.428623 23 C 6.344885 5.217510 4.282105 1.428861 2.808681 24 C 5.556295 4.954818 3.773510 2.454533 2.428616 25 C 4.170648 3.774444 2.494720 3.722344 1.403821 26 C 3.892496 6.284050 5.803082 10.363610 6.818502 27 C 4.897057 7.270986 6.592448 10.583204 7.413613 28 C 6.149069 8.561615 7.941094 11.912099 8.788220 29 C 6.612040 9.035295 8.601309 12.975403 9.599873 30 C 5.910409 8.269571 8.020058 12.807921 9.157087 31 C 4.571664 6.910081 6.672029 11.573084 7.834173 32 H 6.844631 7.995215 7.182953 9.202095 7.336724 33 H 5.761740 7.666758 7.298505 11.461133 8.193935 34 H 2.450240 4.215566 3.209034 7.155332 3.825541 35 H 2.116734 4.263980 4.338180 9.824711 5.713483 36 H 3.499053 1.078019 2.213934 6.618604 2.944113 37 H 4.850511 2.738712 2.734421 4.581780 2.163521 38 H 6.881576 5.067475 4.651627 2.676859 3.408966 39 H 6.193143 5.892690 4.640092 2.677600 3.408891 40 H 3.792941 4.051091 2.697682 4.591495 2.152671 41 H 4.912423 7.166207 6.311496 9.815531 6.945311 42 H 7.673851 10.099859 9.674167 13.987127 10.665647 43 H 6.557276 8.834125 8.724956 13.706645 9.937419 44 H 3.383244 5.139526 5.042030 9.979204 6.187325 45 H 2.574046 3.950917 3.597136 8.238360 4.564758 46 H 2.786734 4.831384 4.220868 8.606772 5.115647 47 H 2.699059 4.504599 4.409735 9.448451 5.594065 48 H 3.448761 5.729672 5.425496 10.270204 6.549280 21 22 23 24 25 21 C 0.000000 22 C 1.385813 0.000000 23 C 2.414658 1.403839 0.000000 24 C 2.789229 2.426418 1.402315 0.000000 25 C 2.414640 2.789897 2.415105 1.387442 0.000000 26 C 8.104955 9.149786 9.101619 7.980671 6.763752 27 C 8.757428 9.668027 9.420268 8.187463 7.097514 28 C 10.136468 11.046800 10.773232 9.517473 8.452161 29 C 10.914875 11.924341 11.774336 10.570199 9.423670 30 C 10.408861 11.519043 11.531479 10.420179 9.183432 31 C 9.059886 10.194018 10.268555 9.209898 7.941212 32 H 8.119145 8.609720 8.380996 7.619079 7.066734 33 H 9.237664 10.220038 10.279703 9.354266 8.274588 34 H 5.165010 6.060162 5.903216 4.775036 3.579850 35 H 6.822202 8.093700 8.424187 7.561110 6.182810 36 H 2.928644 4.253748 5.286754 5.301451 4.304400 37 H 1.082734 2.129409 3.388717 3.871772 3.402317 38 H 2.145154 1.082683 2.158440 3.407641 3.872561 39 H 3.872031 3.407954 2.157078 1.082804 2.146512 40 H 3.395907 3.871452 3.393876 2.139479 1.081561 41 H 8.304137 9.100370 8.723223 7.441016 6.452670 42 H 11.987963 12.985936 12.806105 11.581001 10.456877 43 H 11.145134 12.307557 12.401356 11.333926 10.064138 44 H 7.171685 8.340526 8.653932 7.861331 6.610562 45 H 5.526546 6.633378 6.927425 6.189307 4.987287 46 H 6.468207 7.456125 7.342006 6.188106 4.960084 47 H 6.784104 7.940945 8.106113 7.147474 5.838251 48 H 7.853648 8.957677 8.964117 7.852630 6.570471 26 27 28 29 30 26 C 0.000000 27 C 1.398730 0.000000 28 C 2.409341 1.384325 0.000000 29 C 2.836253 2.432927 1.384302 0.000000 30 C 2.450207 2.787987 2.377399 1.392279 0.000000 31 C 1.396048 2.376798 2.713193 2.394976 1.384462 32 H 5.729047 5.756522 6.578273 7.317707 7.296299 33 H 3.162035 3.688457 4.102542 4.105302 3.625750 34 H 3.209951 3.611542 4.993234 5.889109 5.654285 35 H 2.792216 4.075017 5.034848 5.104170 4.148994 36 H 7.332871 8.343228 9.628942 10.071780 9.260778 37 H 8.416097 9.209298 10.577029 11.244625 10.615108 38 H 10.130982 10.694488 12.076460 12.926197 12.475515 39 H 8.194220 8.216857 9.491963 10.634731 10.626086 40 H 5.935277 6.153732 7.485173 8.503642 8.354082 41 H 2.150219 1.080282 2.143114 3.403430 3.868092 42 H 3.918216 3.407859 2.148708 1.082150 2.164325 43 H 3.415407 3.869976 3.373751 2.162700 1.082504 44 H 2.777195 4.030198 4.976746 5.051412 4.117298 45 H 3.477834 4.500417 5.728618 6.170039 5.471252 46 H 3.353305 3.694362 4.753138 5.443835 5.217518 47 H 4.022028 4.759820 5.658542 5.965571 5.394169 48 H 2.683213 3.233811 3.954193 4.241667 3.829996 31 32 33 34 35 31 C 0.000000 32 H 6.548153 0.000000 33 H 3.115616 4.166381 0.000000 34 H 4.458012 5.172647 5.015356 0.000000 35 H 2.875559 7.161473 4.782293 3.490226 0.000000 36 H 7.902721 8.774554 8.578857 5.255615 5.201952 37 H 9.241849 8.548076 9.420596 5.698438 6.841308 38 H 11.133731 9.360720 11.070497 7.084344 8.961266 39 H 9.493252 7.694544 9.621481 5.050847 8.094601 40 H 7.171014 6.693232 7.664434 2.782371 5.642475 41 H 3.365650 5.443652 4.246334 3.166539 4.551551 42 H 3.387584 8.099466 4.873193 6.939286 6.110597 43 H 2.136235 8.066320 4.128866 6.577740 4.620155 44 H 2.866827 5.153864 2.719165 3.674308 2.539785 45 H 4.142700 4.597815 3.809840 2.588257 3.013707 46 H 4.251785 7.627464 6.302637 2.703472 3.065806 47 H 4.420049 8.724495 6.837626 3.914556 2.498202 48 H 3.048209 8.029085 5.745263 3.774058 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.296032 0.000000 38 H 4.705962 2.450447 0.000000 39 H 6.315787 4.954549 4.302954 0.000000 40 H 4.782706 4.300061 4.954121 2.465926 0.000000 41 H 8.240145 8.864622 10.147462 7.370242 5.465689 42 H 11.132778 12.324478 13.993604 11.603628 9.516562 43 H 9.776503 11.270148 13.234130 11.591006 9.275239 44 H 6.017796 7.189868 9.152888 8.369523 6.154630 45 H 4.845890 5.636708 7.456335 6.748132 4.654367 46 H 5.842517 6.901636 8.475795 6.414035 4.094451 47 H 5.396163 6.965619 8.862193 7.568208 5.198271 48 H 6.724274 8.133086 9.942169 8.117209 5.742630 41 42 43 44 45 41 H 0.000000 42 H 4.286771 0.000000 43 H 4.950205 2.520583 0.000000 44 H 4.506908 6.052207 4.597470 0.000000 45 H 4.569619 7.228420 6.127239 1.765930 0.000000 46 H 3.559887 6.391065 6.040492 4.795718 4.456570 47 H 4.948448 6.874783 5.959615 4.891469 4.836698 48 H 3.617050 5.134057 4.510603 4.416265 4.753190 46 47 48 46 H 0.000000 47 H 1.770734 0.000000 48 H 1.772163 1.767221 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): 0.2259576 0.0706267 0.0648470 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9830693296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.13D-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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 894 676. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2940 2794. Error on total polarization charges = 0.01838 SCF Done: E(RB3LYP) = -1795.86713884 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11015118D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 894 676. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2940 2794. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 7 New state 4 was old state 3 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 18 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 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 -1.8156 1.1726 -1.5280 7.0061 0.7000 2 -0.2417 -0.1222 0.5128 0.3363 0.0371 3 -0.2702 0.3766 -0.7177 0.7300 0.0809 4 -0.0209 0.3833 -0.6085 0.5176 0.0605 5 0.1794 -0.1750 0.2788 0.1405 0.0166 6 0.1886 -0.3495 0.7668 0.7458 0.0917 7 0.1446 -0.0639 -0.0603 0.0286 0.0035 8 0.1466 -0.1477 0.0458 0.0454 0.0057 9 0.3584 -0.2489 0.1452 0.2115 0.0268 10 0.0094 0.1001 0.1367 0.0288 0.0037 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2722 -0.1754 0.2286 0.1572 0.6991 2 0.0406 0.0203 -0.0849 0.0093 0.0373 3 0.0447 -0.0625 0.1193 0.0201 0.0808 4 0.0029 -0.0673 0.1073 0.0161 0.0611 5 -0.0317 0.0310 -0.0495 0.0044 0.0166 6 -0.0351 0.0645 -0.1423 0.0256 0.0927 7 -0.0264 0.0115 0.0118 0.0010 0.0035 8 -0.0274 0.0282 -0.0088 0.0016 0.0058 9 -0.0679 0.0476 -0.0275 0.0076 0.0268 10 -0.0015 -0.0186 -0.0263 0.0010 0.0036 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6125 4.3888 -3.2508 2 -1.5988 -0.0008 -0.7213 3 2.5315 1.0467 -0.4465 4 2.6644 0.8735 0.2520 5 -1.0909 -0.5871 0.3739 6 -2.7278 -0.3794 0.6219 7 -0.0780 -0.9464 0.1353 8 -0.4068 -0.3953 0.4760 9 -1.3577 -1.2631 0.5401 10 -0.0026 0.5194 0.2598 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0380 -4.2809 7.5606 3.0546 4.9016 -0.1861 2 -0.2452 0.6825 -1.9126 0.6521 0.5923 -1.0374 3 0.1988 -1.6718 3.2229 0.3640 0.9043 0.6914 4 0.6726 -1.9587 1.4850 -0.3574 0.1595 0.9684 5 -0.0842 0.7860 -1.4811 -0.2987 -0.6249 -0.1315 6 -0.0816 2.0075 -2.4774 -0.5284 -0.4452 -1.7792 7 -0.1719 -0.0319 -1.0965 0.0841 -0.8611 1.1901 8 -0.1144 0.9698 0.1667 -0.3402 -0.1796 0.0238 9 -0.2919 1.1952 -0.5660 -0.7576 -1.1799 0.3733 10 -0.0586 -0.4793 -0.2172 -0.2352 0.2683 -0.8902 <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 1 106.4184 84.5502 -120.5784 23.4634 89.72 2 -13.1325 20.1680 -23.0901 -5.3516 91.28 3 -39.8614 100.9362 -84.1708 -7.6987 90.79 4 -119.7748 152.9562 -130.4981 -32.4389 93.88 5 -5.0935 10.9891 -14.2048 -2.7698 91.39 6 -17.3764 -10.1447 -38.1408 -21.8873 92.17 7 3.0526 -54.8124 24.0831 -9.2255 104.08 8 -13.6882 6.2187 -8.2707 -5.2467 98.06 9 3.7573 58.1829 2.4914 21.4772 84.12 10 -9.7866 -21.5635 -29.3443 -20.2315 151.74 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 7206.1096 -3639.2972 -3512.5512 18.0871 2 -273.2141 -0.0732 261.5480 -3.9131 3 483.7966 -278.7870 -226.5985 -7.1963 4 39.3725 -236.7525 108.4556 -29.6415 5 138.3718 -72.6357 -73.7360 -2.6666 6 363.7627 -93.7725 -337.2637 -22.4245 7 7.9706 -42.7366 5.7649 -9.6671 8 42.1605 -41.2813 -15.4069 -4.8426 9 344.1286 -222.3104 -55.4762 22.1140 10 0.0171 -36.7585 -25.1067 -20.6160 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4943 -0.2057 -0.3493 1.0493 0.6995 2 -0.0098 -0.0025 -0.0435 0.0558 0.0372 3 -0.0121 -0.0235 -0.0856 0.1212 0.0808 4 -0.0001 -0.0258 -0.0653 0.0912 0.0608 5 -0.0057 -0.0054 -0.0138 0.0249 0.0166 6 -0.0066 -0.0226 -0.1091 0.1383 0.0922 7 -0.0038 -0.0007 -0.0007 0.0053 0.0035 8 -0.0040 -0.0042 -0.0004 0.0086 0.0057 9 -0.0243 -0.0118 -0.0040 0.0402 0.0268 10 -0.0000 -0.0019 -0.0036 0.0055 0.0036 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0782 eV 304.02 nm f=0.7000 =0.000 113 -> 114 0.69928 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.71726887 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 4.5084 eV 275.01 nm f=0.0371 =0.000 109 -> 114 0.32846 112 -> 114 0.27568 113 -> 115 0.49999 113 -> 116 0.13634 113 -> 117 -0.16927 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5220 eV 274.18 nm f=0.0809 =0.000 109 -> 114 -0.14137 112 -> 114 0.64236 113 -> 115 -0.22952 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7670 eV 260.09 nm f=0.0605 =0.000 109 -> 114 0.40991 113 -> 115 -0.40969 113 -> 116 0.12557 113 -> 117 -0.33452 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8123 eV 257.64 nm f=0.0166 =0.000 111 -> 114 0.69875 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0177 eV 247.09 nm f=0.0917 =0.000 106 -> 114 -0.14292 110 -> 114 0.43186 110 -> 118 0.14601 112 -> 115 -0.32195 112 -> 116 0.25764 113 -> 116 -0.24295 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0411 eV 245.95 nm f=0.0035 =0.000 106 -> 114 -0.12815 110 -> 114 0.49696 110 -> 118 -0.14732 112 -> 115 0.22760 112 -> 116 -0.27470 113 -> 116 0.24633 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1177 eV 242.26 nm f=0.0057 =0.000 112 -> 115 -0.37079 112 -> 116 0.11646 113 -> 116 0.55064 113 -> 117 0.10734 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1638 eV 240.10 nm f=0.0268 =0.000 103 -> 114 0.12685 104 -> 114 0.10052 105 -> 114 0.18627 106 -> 114 0.54706 106 -> 115 0.13630 107 -> 114 0.11576 109 -> 114 -0.12438 110 -> 114 0.19892 113 -> 117 -0.13988 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2248 eV 237.30 nm f=0.0037 =0.000 107 -> 114 -0.10322 110 -> 115 -0.10307 110 -> 118 0.14578 111 -> 115 -0.13364 112 -> 115 0.36199 112 -> 116 0.42631 112 -> 117 0.13217 113 -> 117 0.18116 113 -> 119 0.15407 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90693 -24.71091 -24.70188 -19.13500 -14.41130 Alpha occ. eigenvalues -- -14.34728 -14.34186 -14.32565 -14.31588 -10.27803 Alpha occ. eigenvalues -- -10.27351 -10.27338 -10.26483 -10.24593 -10.23803 Alpha occ. eigenvalues -- -10.23290 -10.23015 -10.22629 -10.22533 -10.22400 Alpha occ. eigenvalues -- -10.21880 -10.21642 -10.21593 -10.20774 -10.20702 Alpha occ. eigenvalues -- -10.20369 -10.20176 -10.20125 -10.19827 -10.19817 Alpha occ. eigenvalues -- -10.17567 -7.99213 -5.95484 -5.95125 -5.94862 Alpha occ. eigenvalues -- -1.24571 -1.23759 -1.09053 -1.04969 -0.99474 Alpha occ. eigenvalues -- -0.92800 -0.91701 -0.89370 -0.89237 -0.85705 Alpha occ. eigenvalues -- -0.83796 -0.82456 -0.81353 -0.79127 -0.77894 Alpha occ. eigenvalues -- -0.77233 -0.75458 -0.74445 -0.68849 -0.67473 Alpha occ. eigenvalues -- -0.65906 -0.64918 -0.64156 -0.63775 -0.62128 Alpha occ. eigenvalues -- -0.60832 -0.60590 -0.57597 -0.57440 -0.56044 Alpha occ. eigenvalues -- -0.55294 -0.55023 -0.53606 -0.53068 -0.51170 Alpha occ. eigenvalues -- -0.50371 -0.49557 -0.49414 -0.48597 -0.48099 Alpha occ. eigenvalues -- -0.47537 -0.47318 -0.46394 -0.45720 -0.45642 Alpha occ. eigenvalues -- -0.44986 -0.44771 -0.44461 -0.44176 -0.43717 Alpha occ. eigenvalues -- -0.43106 -0.42133 -0.41673 -0.41566 -0.40384 Alpha occ. eigenvalues -- -0.39897 -0.39266 -0.39126 -0.38502 -0.38141 Alpha occ. eigenvalues -- -0.37706 -0.37490 -0.36686 -0.36657 -0.35619 Alpha occ. eigenvalues -- -0.35051 -0.34549 -0.31511 -0.31322 -0.30324 Alpha occ. eigenvalues -- -0.30163 -0.29915 -0.29512 -0.28539 -0.28169 Alpha occ. eigenvalues -- -0.27470 -0.26183 -0.24651 Alpha virt. eigenvalues -- -0.08272 -0.05438 -0.04391 -0.03581 -0.02566 Alpha virt. eigenvalues -- -0.01927 -0.01679 -0.01018 -0.00207 0.00208 Alpha virt. eigenvalues -- 0.00536 0.00650 0.00900 0.01213 0.01414 Alpha virt. eigenvalues -- 0.01901 0.02190 0.02266 0.02478 0.02634 Alpha virt. eigenvalues -- 0.02873 0.03311 0.03907 0.04100 0.04344 Alpha virt. eigenvalues -- 0.04928 0.05027 0.05216 0.05456 0.05943 Alpha virt. eigenvalues -- 0.06056 0.06343 0.06925 0.07105 0.07194 Alpha virt. eigenvalues -- 0.07572 0.07826 0.07954 0.08146 0.08598 Alpha virt. eigenvalues -- 0.08786 0.08946 0.09576 0.09617 0.09813 Alpha virt. eigenvalues -- 0.10031 0.10198 0.10362 0.10490 0.10675 Alpha virt. eigenvalues -- 0.10911 0.11275 0.11429 0.11748 0.11882 Alpha virt. eigenvalues -- 0.11974 0.12224 0.12354 0.12450 0.12582 Alpha virt. eigenvalues -- 0.12697 0.12919 0.13054 0.13096 0.13345 Alpha virt. eigenvalues -- 0.13675 0.13880 0.13985 0.14212 0.14590 Alpha virt. eigenvalues -- 0.14630 0.14728 0.15130 0.15340 0.15516 Alpha virt. eigenvalues -- 0.15638 0.15836 0.15914 0.16253 0.16476 Alpha virt. eigenvalues -- 0.16845 0.16964 0.17031 0.17313 0.17642 Alpha virt. eigenvalues -- 0.17905 0.18176 0.18309 0.18436 0.18591 Alpha virt. eigenvalues -- 0.18809 0.19082 0.19302 0.19460 0.19878 Alpha virt. eigenvalues -- 0.20213 0.20271 0.20288 0.20687 0.20726 Alpha virt. eigenvalues -- 0.21472 0.21564 0.21813 0.22013 0.22154 Alpha virt. eigenvalues -- 0.22591 0.22776 0.22864 0.23177 0.23328 Alpha virt. eigenvalues -- 0.23801 0.24030 0.24100 0.24325 0.24486 Alpha virt. eigenvalues -- 0.24515 0.24686 0.25064 0.25129 0.25579 Alpha virt. eigenvalues -- 0.25760 0.25825 0.25857 0.26297 0.26402 Alpha virt. eigenvalues -- 0.26630 0.26682 0.27002 0.27158 0.27223 Alpha virt. eigenvalues -- 0.27524 0.27631 0.27785 0.28192 0.28339 Alpha virt. eigenvalues -- 0.28638 0.28924 0.29128 0.29167 0.29476 Alpha virt. eigenvalues -- 0.29893 0.29935 0.30147 0.30541 0.30783 Alpha virt. eigenvalues -- 0.30859 0.31050 0.31178 0.31524 0.31941 Alpha virt. eigenvalues -- 0.32353 0.32604 0.32915 0.33035 0.33147 Alpha virt. eigenvalues -- 0.33392 0.33856 0.34020 0.34503 0.34598 Alpha virt. eigenvalues -- 0.35038 0.35135 0.35665 0.35769 0.36109 Alpha virt. eigenvalues -- 0.36556 0.37259 0.37365 0.37674 0.37926 Alpha virt. eigenvalues -- 0.38120 0.38349 0.38998 0.39061 0.39409 Alpha virt. eigenvalues -- 0.39747 0.40026 0.40337 0.40444 0.40744 Alpha virt. eigenvalues -- 0.40870 0.41016 0.41546 0.41703 0.42071 Alpha virt. eigenvalues -- 0.42774 0.42971 0.43234 0.43547 0.43883 Alpha virt. eigenvalues -- 0.44188 0.44385 0.44511 0.45292 0.45625 Alpha virt. eigenvalues -- 0.45980 0.46154 0.46409 0.46500 0.46853 Alpha virt. eigenvalues -- 0.47116 0.47470 0.47945 0.48151 0.48254 Alpha virt. eigenvalues -- 0.48942 0.49023 0.49210 0.49974 0.50180 Alpha virt. eigenvalues -- 0.50438 0.50598 0.51003 0.51316 0.51804 Alpha virt. eigenvalues -- 0.52260 0.52671 0.52797 0.53398 0.53963 Alpha virt. eigenvalues -- 0.54084 0.54442 0.54742 0.55257 0.55349 Alpha virt. eigenvalues -- 0.55513 0.55738 0.56822 0.56899 0.57249 Alpha virt. eigenvalues -- 0.57618 0.58314 0.58479 0.58615 0.58993 Alpha virt. eigenvalues -- 0.59257 0.59596 0.59704 0.60297 0.60651 Alpha virt. eigenvalues -- 0.60945 0.61195 0.61566 0.62040 0.62394 Alpha virt. eigenvalues -- 0.62684 0.62893 0.63350 0.63900 0.63993 Alpha virt. eigenvalues -- 0.64205 0.64557 0.64960 0.65302 0.65534 Alpha virt. eigenvalues -- 0.65963 0.66111 0.66371 0.66629 0.67082 Alpha virt. eigenvalues -- 0.67329 0.67835 0.68277 0.68405 0.68648 Alpha virt. eigenvalues -- 0.68885 0.69520 0.69743 0.70035 0.70776 Alpha virt. eigenvalues -- 0.71135 0.71762 0.71830 0.72129 0.72643 Alpha virt. eigenvalues -- 0.72851 0.72926 0.73163 0.73371 0.73636 Alpha virt. eigenvalues -- 0.74007 0.74427 0.74791 0.75133 0.75422 Alpha virt. eigenvalues -- 0.75757 0.75996 0.76546 0.76763 0.77035 Alpha virt. eigenvalues -- 0.77201 0.77451 0.77858 0.78053 0.78489 Alpha virt. eigenvalues -- 0.78779 0.79156 0.79681 0.80031 0.80199 Alpha virt. eigenvalues -- 0.80476 0.81056 0.81109 0.81707 0.81895 Alpha virt. eigenvalues -- 0.82247 0.82380 0.82932 0.83060 0.83520 Alpha virt. eigenvalues -- 0.83979 0.84288 0.84882 0.85262 0.85828 Alpha virt. eigenvalues -- 0.85984 0.86406 0.86559 0.87035 0.87134 Alpha virt. eigenvalues -- 0.87559 0.87918 0.88107 0.88197 0.88709 Alpha virt. eigenvalues -- 0.88909 0.89230 0.89489 0.89673 0.90120 Alpha virt. eigenvalues -- 0.90375 0.90959 0.91368 0.91655 0.92011 Alpha virt. eigenvalues -- 0.92046 0.92668 0.92796 0.93372 0.93500 Alpha virt. eigenvalues -- 0.94100 0.94223 0.94488 0.94834 0.95293 Alpha virt. eigenvalues -- 0.95484 0.95873 0.96493 0.97048 0.97166 Alpha virt. eigenvalues -- 0.97589 0.98148 0.98259 0.98891 0.98992 Alpha virt. eigenvalues -- 0.99393 0.99579 0.99772 1.00660 1.01184 Alpha virt. eigenvalues -- 1.01472 1.01638 1.01828 1.02525 1.02916 Alpha virt. eigenvalues -- 1.03247 1.03952 1.04315 1.04513 1.04999 Alpha virt. eigenvalues -- 1.05511 1.05915 1.06436 1.06961 1.07270 Alpha virt. eigenvalues -- 1.07886 1.08385 1.08911 1.09470 1.09704 Alpha virt. eigenvalues -- 1.10084 1.10630 1.10844 1.11165 1.11762 Alpha virt. eigenvalues -- 1.12392 1.13186 1.14166 1.14311 1.14963 Alpha virt. eigenvalues -- 1.15593 1.16178 1.16323 1.17199 1.17424 Alpha virt. eigenvalues -- 1.17807 1.18070 1.19068 1.19198 1.19441 Alpha virt. eigenvalues -- 1.20209 1.20487 1.21462 1.22009 1.22138 Alpha virt. eigenvalues -- 1.22489 1.23200 1.23652 1.24450 1.24834 Alpha virt. eigenvalues -- 1.25428 1.25833 1.25977 1.26787 1.27379 Alpha virt. eigenvalues -- 1.28073 1.28848 1.29172 1.29922 1.30269 Alpha virt. eigenvalues -- 1.30757 1.31648 1.31998 1.32853 1.33097 Alpha virt. eigenvalues -- 1.33694 1.34281 1.34372 1.35344 1.36008 Alpha virt. eigenvalues -- 1.36443 1.37401 1.38046 1.38356 1.38875 Alpha virt. eigenvalues -- 1.39502 1.40393 1.40550 1.41253 1.41667 Alpha virt. eigenvalues -- 1.42141 1.42738 1.42970 1.43339 1.43814 Alpha virt. eigenvalues -- 1.44173 1.44508 1.44897 1.45432 1.46483 Alpha virt. eigenvalues -- 1.46829 1.47352 1.48341 1.48570 1.49264 Alpha virt. eigenvalues -- 1.49744 1.50315 1.50827 1.51400 1.52038 Alpha virt. eigenvalues -- 1.52481 1.52726 1.53518 1.55092 1.55388 Alpha virt. eigenvalues -- 1.55901 1.56190 1.56734 1.57648 1.58205 Alpha virt. eigenvalues -- 1.59383 1.59685 1.60254 1.61148 1.62276 Alpha virt. eigenvalues -- 1.63081 1.64010 1.65906 1.66245 1.66287 Alpha virt. eigenvalues -- 1.67339 1.67491 1.67766 1.69762 1.70183 Alpha virt. eigenvalues -- 1.70434 1.71671 1.71825 1.72862 1.73301 Alpha virt. eigenvalues -- 1.74943 1.75492 1.76942 1.76991 1.78324 Alpha virt. eigenvalues -- 1.79020 1.79365 1.79750 1.81064 1.81401 Alpha virt. eigenvalues -- 1.82753 1.83510 1.84355 1.84785 1.85622 Alpha virt. eigenvalues -- 1.86541 1.87079 1.87490 1.88083 1.89173 Alpha virt. eigenvalues -- 1.89540 1.89916 1.92052 1.93064 1.94446 Alpha virt. eigenvalues -- 1.95253 1.96115 1.97111 1.97948 1.98753 Alpha virt. eigenvalues -- 1.98926 2.00542 2.00651 2.01766 2.03184 Alpha virt. eigenvalues -- 2.04139 2.04409 2.04961 2.05348 2.06180 Alpha virt. eigenvalues -- 2.06676 2.07485 2.08392 2.08947 2.09939 Alpha virt. eigenvalues -- 2.10356 2.11656 2.13198 2.14622 2.15279 Alpha virt. eigenvalues -- 2.15770 2.17158 2.17259 2.18169 2.18952 Alpha virt. eigenvalues -- 2.19886 2.22475 2.23765 2.24547 2.25612 Alpha virt. eigenvalues -- 2.26884 2.27930 2.28819 2.29673 2.30358 Alpha virt. eigenvalues -- 2.31635 2.32994 2.34165 2.35367 2.35645 Alpha virt. eigenvalues -- 2.36803 2.37729 2.38698 2.39884 2.40273 Alpha virt. eigenvalues -- 2.42052 2.43147 2.44660 2.44839 2.45729 Alpha virt. eigenvalues -- 2.47148 2.48241 2.48367 2.49568 2.51552 Alpha virt. eigenvalues -- 2.52174 2.52696 2.53082 2.54044 2.54767 Alpha virt. eigenvalues -- 2.56287 2.57554 2.59182 2.59764 2.60937 Alpha virt. eigenvalues -- 2.61919 2.63726 2.64768 2.65396 2.66115 Alpha virt. eigenvalues -- 2.67592 2.69947 2.70754 2.72782 2.74930 Alpha virt. eigenvalues -- 2.75471 2.76631 2.79104 2.80275 2.82090 Alpha virt. eigenvalues -- 2.82835 2.83139 2.86381 2.87024 2.87320 Alpha virt. eigenvalues -- 2.87583 2.88212 2.88897 2.89430 2.90385 Alpha virt. eigenvalues -- 2.91384 2.91862 2.92484 2.94146 2.94281 Alpha virt. eigenvalues -- 2.94568 2.94943 2.95404 2.96446 2.96720 Alpha virt. eigenvalues -- 2.99777 2.99831 3.01581 3.02300 3.02595 Alpha virt. eigenvalues -- 3.05455 3.06010 3.07335 3.08261 3.09629 Alpha virt. eigenvalues -- 3.09748 3.10735 3.12260 3.12466 3.13353 Alpha virt. eigenvalues -- 3.13590 3.14474 3.15255 3.16579 3.16830 Alpha virt. eigenvalues -- 3.17071 3.18097 3.19938 3.21107 3.22513 Alpha virt. eigenvalues -- 3.23212 3.23980 3.25806 3.25988 3.26880 Alpha virt. eigenvalues -- 3.27589 3.28522 3.28963 3.29910 3.30287 Alpha virt. eigenvalues -- 3.31338 3.31986 3.32504 3.33544 3.34252 Alpha virt. eigenvalues -- 3.34735 3.35111 3.35755 3.36929 3.38195 Alpha virt. eigenvalues -- 3.38840 3.38894 3.39511 3.40021 3.40735 Alpha virt. eigenvalues -- 3.41224 3.41520 3.42272 3.42699 3.43524 Alpha virt. eigenvalues -- 3.43943 3.44282 3.45143 3.45863 3.46585 Alpha virt. eigenvalues -- 3.46750 3.47032 3.47575 3.48108 3.48648 Alpha virt. eigenvalues -- 3.49221 3.50682 3.51183 3.51460 3.52539 Alpha virt. eigenvalues -- 3.52773 3.53475 3.54782 3.55187 3.55758 Alpha virt. eigenvalues -- 3.56960 3.57178 3.57725 3.58185 3.58411 Alpha virt. eigenvalues -- 3.59492 3.59626 3.60351 3.60494 3.60600 Alpha virt. eigenvalues -- 3.62084 3.62666 3.63171 3.63560 3.64204 Alpha virt. eigenvalues -- 3.64580 3.64861 3.65119 3.66551 3.66777 Alpha virt. eigenvalues -- 3.67474 3.67949 3.68308 3.68874 3.69558 Alpha virt. eigenvalues -- 3.70395 3.70735 3.70807 3.71332 3.72974 Alpha virt. eigenvalues -- 3.73153 3.74503 3.75381 3.75737 3.76626 Alpha virt. eigenvalues -- 3.76728 3.77563 3.78205 3.78947 3.79851 Alpha virt. eigenvalues -- 3.80447 3.81498 3.82599 3.82781 3.84025 Alpha virt. eigenvalues -- 3.84487 3.85915 3.86523 3.86735 3.87479 Alpha virt. eigenvalues -- 3.88250 3.88475 3.90426 3.90883 3.91838 Alpha virt. eigenvalues -- 3.92067 3.93538 3.96112 3.96273 3.97301 Alpha virt. eigenvalues -- 3.99564 4.00294 4.00672 4.01497 4.03080 Alpha virt. eigenvalues -- 4.03882 4.04750 4.06301 4.06476 4.06921 Alpha virt. eigenvalues -- 4.07102 4.07351 4.08318 4.09480 4.10581 Alpha virt. eigenvalues -- 4.11506 4.12766 4.14960 4.15454 4.15747 Alpha virt. eigenvalues -- 4.18111 4.18976 4.19464 4.20737 4.22342 Alpha virt. eigenvalues -- 4.24086 4.24670 4.28577 4.31131 4.31744 Alpha virt. eigenvalues -- 4.35182 4.38174 4.39639 4.42899 4.48634 Alpha virt. eigenvalues -- 4.49670 4.51023 4.53756 4.56208 4.57875 Alpha virt. eigenvalues -- 4.63015 4.67332 4.68254 4.73554 4.79639 Alpha virt. eigenvalues -- 4.80478 4.81017 4.81168 4.83064 4.86363 Alpha virt. eigenvalues -- 4.88087 4.95237 4.98013 5.00916 5.02207 Alpha virt. eigenvalues -- 5.04595 5.04894 5.07091 5.09767 5.10624 Alpha virt. eigenvalues -- 5.11484 5.11775 5.14553 5.16353 5.18730 Alpha virt. eigenvalues -- 5.20379 5.21422 5.25366 5.27576 5.28307 Alpha virt. eigenvalues -- 5.30798 5.33641 5.35827 5.40280 5.46081 Alpha virt. eigenvalues -- 5.51697 5.52723 5.58784 5.62217 5.66640 Alpha virt. eigenvalues -- 5.76099 5.78287 5.93674 5.95020 6.35919 Alpha virt. eigenvalues -- 6.43201 6.50462 6.61653 6.75415 6.82323 Alpha virt. eigenvalues -- 6.98953 7.10683 7.15445 7.27552 7.51136 Alpha virt. eigenvalues -- 8.15346 8.25538 8.26260 8.26988 8.29259 Alpha virt. eigenvalues -- 8.29811 8.34612 8.35314 8.35847 8.37066 Alpha virt. eigenvalues -- 8.39670 8.40889 8.41862 8.42508 8.43282 Alpha virt. eigenvalues -- 8.46237 8.48650 8.49157 8.49914 8.51032 Alpha virt. eigenvalues -- 8.51680 8.52304 8.52798 8.54313 8.55027 Alpha virt. eigenvalues -- 8.56163 8.57327 8.57787 8.59229 8.61409 Alpha virt. eigenvalues -- 8.65683 8.66299 8.67080 8.68948 8.69305 Alpha virt. eigenvalues -- 8.70545 8.70735 8.73080 8.75190 8.75861 Alpha virt. eigenvalues -- 8.76591 8.77781 8.78351 8.80034 8.83193 Alpha virt. eigenvalues -- 8.84000 8.85425 8.87387 8.89455 8.90219 Alpha virt. eigenvalues -- 8.94076 8.97130 9.07533 9.14310 9.17977 Alpha virt. eigenvalues -- 9.20466 9.24419 9.27399 9.49562 9.57345 Alpha virt. eigenvalues -- 9.75156 9.79617 17.34532 17.73920 17.85119 Alpha virt. eigenvalues -- 23.71049 23.72034 23.86322 23.89951 23.97652 Alpha virt. eigenvalues -- 24.00348 24.02207 24.02788 24.03329 24.05615 Alpha virt. eigenvalues -- 24.06585 24.07243 24.08959 24.10218 24.13751 Alpha virt. eigenvalues -- 24.16880 24.17489 24.19633 24.19921 24.24548 Alpha virt. eigenvalues -- 24.26263 24.28299 35.61057 35.61963 35.72846 Alpha virt. eigenvalues -- 35.75122 35.88616 50.17055 66.86579 66.90346 Alpha virt. eigenvalues -- 189.37571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.488226 -0.006376 0.000005 0.018481 -0.012541 -0.005930 2 F -0.006376 9.270657 0.000166 -0.003461 0.000146 -0.001703 3 F 0.000005 0.000166 9.346728 0.002742 0.000588 0.000082 4 O 0.018481 -0.003461 0.002742 8.372518 0.031957 -0.009510 5 N -0.012541 0.000146 0.000588 0.031957 6.731316 -0.220860 6 N -0.005930 -0.001703 0.000082 -0.009510 -0.220860 7.390836 7 N 0.000300 -0.000053 0.000713 -0.004587 0.040396 -0.030657 8 N -0.159786 0.000002 -0.000023 0.019888 -0.012595 0.007163 9 N 0.000050 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004672 -0.002227 0.000815 0.013670 -0.009799 0.263460 11 C -0.008699 -0.009031 -0.009437 -0.024988 0.355883 -0.126597 12 C 0.185091 -0.074110 -0.000359 -0.099605 -0.501524 0.050298 13 C 0.070609 -0.155787 -0.030505 0.244286 -0.017405 -0.063586 14 C 0.210480 -0.019068 0.002333 -0.090868 0.001520 -0.007802 15 C -0.047393 -0.029346 -0.003681 0.106410 -0.002402 -0.001136 16 C -1.361114 0.032591 0.000087 -0.010220 0.019805 0.006078 17 C -2.809819 -0.001305 -0.000002 -0.045245 -0.001380 0.019503 18 C 2.403362 0.003997 0.000007 -0.029190 0.001041 -0.013008 19 C -0.014987 -0.000000 -0.000000 -0.000117 -0.000141 0.000188 20 C 0.278745 -0.000055 -0.000002 0.013149 -0.001086 0.000923 21 C -0.220774 -0.000011 -0.000000 0.001428 -0.001259 0.002444 22 C -0.015036 -0.000001 -0.000000 0.002910 -0.000351 0.000280 23 C -0.037071 -0.000001 0.000000 0.001029 -0.000629 0.000677 24 C -0.051503 -0.000003 0.000002 -0.006649 0.001706 -0.001164 25 C 0.271007 0.000042 -0.000002 0.014704 0.001764 -0.006753 26 C -0.026234 -0.011412 -0.070277 -0.044471 0.077278 0.041323 27 C 0.037903 0.031360 -0.027563 -0.055599 0.147487 0.023027 28 C 0.018378 0.005407 0.287728 0.068930 0.031908 -0.007895 29 C -0.005327 0.082711 -0.182661 0.029024 0.029342 0.008924 30 C -0.025221 0.042359 0.028853 -0.012450 0.031040 -0.011179 31 C -0.090677 0.169416 0.023421 -0.044080 0.090623 -0.005388 32 H 0.000353 -0.000063 -0.000011 0.001221 0.011351 -0.028804 33 H -0.000452 0.003265 -0.000968 -0.000961 -0.039956 0.005446 34 H -0.004571 -0.002005 0.000710 0.097684 -0.070609 0.081871 35 H -0.152614 0.018873 0.000143 -0.015810 0.000504 -0.005948 36 H -0.193583 -0.000026 -0.000000 -0.000266 -0.000638 0.000544 37 H 0.010728 0.000002 0.000000 -0.000114 0.000160 -0.000151 38 H 0.000546 -0.000000 0.000000 0.000027 0.000004 0.000005 39 H 0.000179 0.000000 -0.000000 -0.000105 -0.000046 0.000251 40 H 0.004055 0.000037 -0.000012 0.000891 0.003463 -0.006885 41 H 0.000176 -0.001599 -0.022479 -0.000869 0.013534 -0.014532 42 H 0.000035 -0.001604 -0.012750 -0.000405 -0.000013 -0.000155 43 H 0.000932 -0.023245 -0.001569 0.000145 -0.001528 0.000221 44 H 0.003208 0.001806 -0.000135 0.001330 0.023834 -0.020337 45 H -0.076276 -0.002496 0.000049 -0.000225 -0.089745 0.044977 46 H -0.011559 -0.001403 0.000763 -0.014021 -0.001549 0.001104 47 H 0.009034 0.000974 -0.000197 0.000738 -0.000091 0.000420 48 H 0.006498 0.002930 -0.001217 0.002866 0.000693 -0.001827 7 8 9 10 11 12 1 S 0.000300 -0.159786 0.000050 0.004672 -0.008699 0.185091 2 F -0.000053 0.000002 0.000000 -0.002227 -0.009031 -0.074110 3 F 0.000713 -0.000023 0.000000 0.000815 -0.009437 -0.000359 4 O -0.004587 0.019888 0.000000 0.013670 -0.024988 -0.099605 5 N 0.040396 -0.012595 0.000000 -0.009799 0.355883 -0.501524 6 N -0.030657 0.007163 -0.000000 0.263460 -0.126597 0.050298 7 N 6.985450 -0.000291 0.000000 0.286761 0.119410 0.071445 8 N -0.000291 7.074820 0.000017 0.001326 0.000924 0.166480 9 N 0.000000 0.000017 6.961568 0.000000 -0.000000 -0.000002 10 C 0.286761 0.001326 0.000000 4.967198 -0.186611 -0.061955 11 C 0.119410 0.000924 -0.000000 -0.186611 5.979205 -0.969305 12 C 0.071445 0.166480 -0.000002 -0.061955 -0.969305 11.735911 13 C 0.005537 -0.013113 -0.000004 0.000215 0.177498 -1.664687 14 C 0.009952 -0.286495 0.000018 -0.020517 -0.056560 0.523793 15 C 0.001200 0.071336 0.000000 0.002814 -0.023954 -0.111067 16 C 0.003584 0.489910 -0.000129 -0.011211 0.012133 -0.042804 17 C -0.000666 0.097215 -0.000068 -0.003943 0.008860 -0.061503 18 C 0.000857 -0.222077 -0.003455 0.002849 -0.015895 -0.141766 19 C -0.000003 0.000234 -0.203410 -0.000119 0.000060 0.001039 20 C 0.000100 -0.200884 0.023029 -0.000605 -0.000723 0.009508 21 C -0.000050 -0.073985 0.001908 -0.000519 0.000230 -0.007855 22 C -0.000002 -0.024760 -0.043108 -0.000018 0.000048 0.002426 23 C -0.000006 0.018334 0.565937 -0.000159 0.000085 0.004397 24 C -0.000048 0.055869 -0.023074 -0.000490 0.001310 -0.001481 25 C 0.000007 0.118572 0.005157 0.001933 -0.000191 0.019905 26 C -0.019135 0.031548 -0.000002 0.037358 0.200950 -1.399185 27 C -0.011726 -0.014937 0.000000 0.024874 0.020852 -1.058200 28 C 0.018264 -0.002382 0.000000 0.016070 -0.127549 0.250196 29 C -0.008243 0.000749 -0.000000 0.000015 0.062538 -0.233782 30 C 0.001875 -0.003705 0.000000 -0.002718 -0.011279 -0.377730 31 C -0.006282 0.003993 -0.000000 -0.004914 0.017152 -0.665827 32 H -0.020290 0.000166 0.000000 0.408079 -0.024958 0.042172 33 H -0.006301 -0.000199 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0.003208 -0.076276 -0.011559 0.009034 0.006498 2 F -0.023245 0.001806 -0.002496 -0.001403 0.000974 0.002930 3 F -0.001569 -0.000135 0.000049 0.000763 -0.000197 -0.001217 4 O 0.000145 0.001330 -0.000225 -0.014021 0.000738 0.002866 5 N -0.001528 0.023834 -0.089745 -0.001549 -0.000091 0.000693 6 N 0.000221 -0.020337 0.044977 0.001104 0.000420 -0.001827 7 N 0.000166 -0.004072 0.003379 -0.000071 0.000047 0.000211 8 N -0.000089 0.013518 -0.036373 -0.008190 0.010165 0.004815 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000112 0.003083 -0.028142 -0.001195 0.000327 0.000699 11 C 0.000622 0.040311 0.019484 0.003757 -0.000671 -0.006909 12 C 0.005815 0.413183 0.221097 -0.007161 -0.024361 0.017049 13 C 0.011783 -0.116185 -0.056857 -0.008744 -0.013269 -0.000859 14 C -0.001394 0.019426 0.079619 0.024831 -0.075027 -0.108252 15 C 0.003882 0.006308 -0.077973 0.301943 0.505139 0.484058 16 C -0.002616 -0.014857 0.203626 0.036484 0.008602 -0.064824 17 C -0.000035 -0.008452 0.053815 -0.001999 0.012105 -0.012319 18 C -0.000510 0.002809 -0.087821 -0.021009 -0.036768 0.006007 19 C 0.000000 0.000044 0.001633 0.000169 -0.000040 -0.000018 20 C -0.000013 -0.000476 0.001507 -0.002044 -0.003185 0.002133 21 C -0.000012 -0.000812 0.000585 0.002329 -0.002196 0.000020 22 C -0.000000 -0.000138 -0.001849 0.000506 -0.000226 0.000085 23 C 0.000001 -0.000037 0.004747 0.001242 -0.000363 -0.000159 24 C 0.000006 0.000279 0.007240 0.000654 0.001465 -0.001344 25 C 0.000023 0.000047 -0.004266 0.006174 0.001570 -0.001527 26 C -0.005683 0.017328 -0.069999 0.031173 0.015667 0.005826 27 C 0.005874 -0.013138 0.014292 0.012368 -0.006185 0.022932 28 C -0.013980 -0.003574 0.003230 -0.006670 -0.008574 -0.000647 29 C -0.105251 0.007538 -0.000965 -0.001805 0.002598 0.006401 30 C 0.393321 0.025611 -0.004545 0.002069 0.003787 0.012283 31 C 0.002041 0.015557 -0.021573 -0.003035 0.012979 0.038668 32 H -0.000031 0.001715 -0.004722 -0.000108 0.000019 0.000023 33 H -0.000332 -0.020432 0.018126 0.000185 -0.000288 -0.000447 34 H 0.000140 -0.009367 0.027158 0.010767 -0.000844 -0.004787 35 H -0.006039 -0.031497 0.020263 0.006346 -0.036114 -0.016186 36 H -0.000002 -0.000937 -0.001350 -0.000746 0.001224 -0.000435 37 H -0.000000 0.000218 0.000830 0.000418 -0.000380 0.000014 38 H 0.000000 -0.000008 -0.000177 -0.000042 0.000034 0.000000 39 H -0.000000 -0.000008 -0.000008 0.000228 -0.000038 -0.000018 40 H 0.000000 0.001008 -0.004300 -0.006627 0.001852 0.000944 41 H 0.001631 0.001505 -0.006123 -0.002003 0.000115 -0.000010 42 H 0.004442 -0.000020 -0.000255 -0.000189 0.000097 -0.000509 43 H 0.665069 -0.002576 0.000737 0.000307 0.000204 -0.001675 44 H -0.002576 0.732578 -0.106989 -0.003487 0.001770 0.003546 45 H 0.000737 -0.106989 0.822753 0.010227 -0.006086 -0.006580 46 H 0.000307 -0.003487 0.010227 0.653980 -0.023042 -0.035149 47 H 0.000204 0.001770 -0.006086 -0.023042 0.610881 -0.004156 48 H -0.001675 0.003546 -0.006580 -0.035149 -0.004156 0.619054 Mulliken charges: 1 1 S -0.685511 2 F -0.320349 3 F -0.332086 4 O -0.532214 5 N 0.338802 6 N -0.358238 7 N -0.437908 8 N -0.163141 9 N -0.281900 10 C 0.320185 11 C 0.247486 12 C -0.395352 13 C 0.036080 14 C -0.024898 15 C -0.338473 16 C 1.052117 17 C 0.661487 18 C -0.238173 19 C -0.665665 20 C 0.681219 21 C -0.137354 22 C -0.280159 23 C 0.900101 24 C -0.438578 25 C -0.017606 26 C 0.428774 27 C -0.233130 28 C -0.038776 29 C 0.109355 30 C -0.265014 31 C 0.194121 32 H 0.016476 33 H 0.042791 34 H 0.491994 35 H 0.066465 36 H 0.023708 37 H 0.011016 38 H 0.062487 39 H 0.075214 40 H -0.025610 41 H 0.031939 42 H 0.066469 43 H 0.069330 44 H 0.019973 45 H 0.136328 46 H 0.053827 47 H 0.040291 48 H 0.032100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.685511 2 F -0.320349 3 F -0.332086 4 O -0.040220 5 N 0.338802 6 N -0.358238 7 N -0.437908 8 N -0.163141 9 N -0.281900 10 C 0.336661 11 C 0.290277 12 C -0.239051 13 C 0.036080 14 C 0.041566 15 C -0.212255 16 C 1.052117 17 C 0.685195 18 C -0.238173 19 C -0.665665 20 C 0.681219 21 C -0.126338 22 C -0.217672 23 C 0.900101 24 C -0.363365 25 C -0.043216 26 C 0.428774 27 C -0.201191 28 C -0.038776 29 C 0.175824 30 C -0.195684 31 C 0.194121 Electronic spatial extent (au): = 100261.4273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2439 Y= 0.7806 Z= -3.0735 Tot= 11.6825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.3018 YY= -201.1641 ZZ= -236.3460 XY= -90.4659 XZ= -84.2914 YZ= -3.4941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9689 YY= 13.1066 ZZ= -22.0754 XY= -90.4659 XZ= -84.2914 YZ= -3.4941 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.2573 YYY= -5261.8703 ZZZ= -3968.4281 XYY= -944.5363 XXY= -1707.6263 XXZ= -1227.6815 XZZ= -958.8194 YZZ= -1548.6445 YYZ= -1201.6759 XYZ= -508.4130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4143.8667 YYYY= -97100.8514 ZZZZ= -60077.6241 XXXY= -2196.7456 XXXZ= -2807.3924 YYYX= -11180.7693 YYYZ= -27554.1795 ZZZX= -12043.9501 ZZZY= -23894.8389 XXYY= -16449.1485 XXZZ= -11032.7295 YYZZ= -21838.1211 XXYZ= -8465.6813 YYXZ= -4540.4886 ZZXY= -4998.7593 N-N= 3.100983069330D+03 E-N=-1.041010888184D+04 KE= 1.789620190724D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\07-Mar-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=chloroform)\\Isavuconazole_GALJUC_211341 3_opt_chloroform_UV\\0,1\S,0,-2.937873,8.063448,6.753348\F,0,-2.000185 ,10.803386,2.730298\F,0,2.415503,9.291221,-0.065065\O,0,1.112593,8.453 391,4.480547\N,0,1.109194,11.289415,5.063142\N,0,2.108414,11.104236,5. 96742\N,0,2.640733,12.772903,4.538517\N,0,-0.480493,7.373132,6.51725\N ,0,3.725817,4.04661,11.964901\C,0,2.999448,12.01251,5.610036\C,0,1.449 211,12.290433,4.224443\C,0,-0.097921,10.47681,5.097966\C,0,-0.039536,9 .217982,4.174515\C,0,-1.340991,8.35901,4.400403\C,0,-1.396192,7.126387 ,3.474935\C,0,-1.451556,7.917551,5.840939\C,0,-2.154324,7.336825,8.107 576\C,0,-0.849425,7.039967,7.809275\C,0,2.956678,4.554183,11.266074\C, 0,0.131279,6.408428,8.709584\C,0,-0.10922,6.303607,10.089683\C,0,0.810 378,5.696314,10.929928\C,0,2.005088,5.180302,10.403465\C,0,2.260476,5. 284616,9.028553\C,0,1.331884,5.892902,8.196266\C,0,0.083018,9.641044,2 .706265\C,0,1.204493,9.272169,1.956151\C,0,1.311482,9.667523,0.633803\ C,0,0.346887,10.426612,-0.006222\C,0,-0.775394,10.802553,0.726987\C,0, -0.881269,10.40795,2.049792\H,0,3.931676,12.13419,6.140509\H,0,0.81191 4,12.632935,3.424433\H,0,0.942196,7.992762,5.323279\H,0,-2.199251,8.99 5218,4.179569\H,0,-2.69805,7.160343,9.021546\H,0,-1.016378,6.710299,10 .518611\H,0,0.613219,5.624995,11.992116\H,0,3.181212,4.888485,8.618931 \H,0,1.531776,5.965791,7.135839\H,0,1.98335,8.678799,2.412554\H,0,0.46 8224,10.714842,-1.0422\H,0,-1.564838,11.39554,0.283185\H,0,-0.945504,1 1.106178,4.829549\H,0,-0.220368,10.159258,6.131866\H,0,-0.533293,6.479 226,3.637782\H,0,-2.302199,6.550759,3.674558\H,0,-1.411243,7.429968,2. 427057\\Version=ES64L-G16RevA.03\HF=-1795.8671388\RMSD=3.631e-09\PG=C0 1 [X(C22H17F2N5O1S1)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 1 days 6 hours 46 minutes 29.9 seconds. Elapsed time: 0 days 7 hours 42 minutes 20.2 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 21:19:04 2024.