Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_n-octanol_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_n-octanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-9114.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= 9116. 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 22-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n-octa nol) ---------------------------------------------------------------------- 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=25,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=25/2; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.9652 7.97818 6.69704 F -1.9984 10.81503 2.79037 F 2.38654 9.35273 -0.04569 O 1.08411 8.42951 4.47545 N 1.11188 11.21106 5.0928 N 2.11962 10.93833 5.94938 N 2.69076 12.63941 4.57085 N -0.48845 7.38032 6.49185 N 3.76526 4.20192 11.97503 C 3.03918 11.81961 5.59614 C 1.47016 12.22281 4.28062 C -0.11031 10.43875 5.11224 C -0.05378 9.19637 4.18012 C -1.35195 8.34281 4.378 C -1.3671 7.11728 3.45478 C -1.47411 7.89458 5.80875 C -2.18338 7.27774 8.05309 C -0.86348 7.03123 7.77173 C 2.98102 4.68419 11.26426 C 0.12425 6.43552 8.68222 C -0.11007 6.36549 10.06386 C 0.82034 5.78997 10.9135 C 2.01664 5.27617 10.3913 C 2.26633 5.34786 9.01379 C 1.32619 5.92277 8.17283 C 0.06896 9.64707 2.72842 C 1.18558 9.28844 1.97135 C 1.29876 9.7144 0.65657 C 0.33311 10.49724 0.04274 C -0.78551 10.86227 0.78531 C -0.89647 10.43632 2.09919 H 3.99349 11.8758 6.10269 H 0.81921 12.62116 3.51493 H 0.90485 7.98669 5.32833 H -2.21128 8.97648 4.14213 H -2.73358 7.06989 8.95958 H -1.02012 6.77954 10.48543 H 0.63135 5.74319 11.98054 H 3.19158 4.95086 8.61 H 1.51493 5.97167 7.10632 H 1.95975 8.67724 2.41792 H 0.45543 10.81136 -0.98768 H -1.57338 11.47271 0.35795 H -0.9407 11.08894 4.83232 H -0.25509 10.11467 6.14422 H -0.48581 6.49725 3.63446 H -2.26107 6.51525 3.63667 H -1.36938 7.42494 2.40628 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697036 2 9 0 -1.998398 10.815033 2.790370 3 9 0 2.386542 9.352729 -0.045691 4 8 0 1.084107 8.429511 4.475448 5 7 0 1.111876 11.211064 5.092800 6 7 0 2.119618 10.938331 5.949377 7 7 0 2.690757 12.639407 4.570855 8 7 0 -0.488454 7.380321 6.491850 9 7 0 3.765260 4.201919 11.975031 10 6 0 3.039176 11.819612 5.596138 11 6 0 1.470164 12.222808 4.280616 12 6 0 -0.110307 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342814 4.378001 15 6 0 -1.367100 7.117276 3.454776 16 6 0 -1.474114 7.894575 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684191 11.264260 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110074 6.365492 10.063858 22 6 0 0.820341 5.789974 10.913497 23 6 0 2.016639 5.276170 10.391301 24 6 0 2.266331 5.347861 9.013787 25 6 0 1.326193 5.922770 8.172834 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185576 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333107 10.497243 0.042743 30 6 0 -0.785513 10.862265 0.785314 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993489 11.875800 6.102692 33 1 0 0.819210 12.621159 3.514931 34 1 0 0.904851 7.986687 5.328331 35 1 0 -2.211279 8.976483 4.142132 36 1 0 -2.733576 7.069888 8.959579 37 1 0 -1.020122 6.779541 10.485428 38 1 0 0.631354 5.743185 11.980536 39 1 0 3.191581 4.950857 8.610002 40 1 0 1.514932 5.971672 7.106318 41 1 0 1.959754 8.677237 2.417922 42 1 0 0.455433 10.811359 -0.987683 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940701 11.088943 4.832316 45 1 0 -0.255089 10.114672 6.144217 46 1 0 -0.485811 6.497248 3.634456 47 1 0 -2.261065 6.515249 3.636674 48 1 0 -1.369384 7.424936 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246415 4.794723 0.000000 5 N 5.444968 3.889965 5.610907 2.849374 0.000000 6 N 5.931010 5.191588 6.206950 3.088515 1.350426 7 N 7.631353 5.337288 5.675147 4.507067 2.192135 8 N 2.556132 5.270496 7.409146 2.763987 4.380980 9 N 9.349678 12.700828 13.150265 9.016921 10.175149 10 C 7.212567 5.853090 6.192066 4.070752 2.082826 11 C 6.597607 4.029092 5.272005 3.817866 1.345971 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886695 4.882324 1.403596 2.500152 14 C 2.848415 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923940 18 C 2.543405 6.357608 8.778618 4.076002 5.343195 19 C 8.189469 11.583981 12.250046 7.982084 9.175003 20 C 3.983144 7.641962 9.476519 4.753336 6.055172 21 C 4.699787 8.733144 10.833266 6.075901 7.048698 22 C 6.074299 9.959001 11.629704 6.963132 7.959505 23 C 6.765144 10.226127 11.210975 6.768345 8.007226 24 C 6.297209 9.317124 9.905936 5.611661 7.147311 25 C 4.981842 7.997378 8.968451 4.473591 6.123610 26 C 5.266992 2.375272 3.626783 2.359044 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034950 4.685620 29 C 7.842457 3.617507 2.352515 4.948575 5.159370 30 C 6.929462 2.343837 3.609876 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687354 3.687193 32 H 7.998004 6.928161 6.837454 4.794719 3.124972 33 H 6.782685 3.424324 5.081062 4.308442 2.136280 34 H 4.104964 4.782221 5.739477 0.977566 3.239590 35 H 2.844740 2.291909 6.230520 3.357059 4.115882 36 H 2.449029 7.254360 10.607632 6.044064 6.847541 37 H 4.424023 8.743920 11.363588 6.577997 7.298236 38 H 6.770951 10.821201 12.678313 7.984214 8.807355 39 H 7.122505 9.756667 9.744003 5.799743 7.475699 40 H 4.925969 7.377604 7.958799 3.626025 5.627427 41 H 6.561607 4.513962 2.589947 2.249786 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128862 43 H 7.371086 2.555354 4.509793 5.768628 5.449572 44 H 4.153629 2.315878 6.154668 3.361515 2.072640 45 H 3.494985 3.844206 6.773015 2.723601 2.043562 46 H 4.209504 4.652276 5.472446 2.627841 5.186466 47 H 3.464360 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438602 0.000000 9 N 9.186724 11.276860 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962265 0.000000 11 C 2.203732 1.321984 5.672338 11.349280 2.086855 12 C 2.433712 3.603048 3.376433 10.050672 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052248 5.731836 15 C 5.742882 6.943037 3.172543 10.365094 6.790631 16 C 4.711596 6.433659 1.304840 8.894367 5.985057 17 C 6.028376 8.039318 2.306678 7.760710 7.344406 18 C 5.242643 7.370880 1.378627 6.862796 6.549240 19 C 8.252530 10.400547 6.487083 1.163107 9.112915 20 C 5.632512 7.872638 2.462874 5.393382 6.856318 21 C 6.543037 8.796576 3.732598 4.832375 7.721769 22 C 7.268851 9.520625 4.877818 3.510174 8.339908 23 C 7.197316 9.410063 5.090055 2.592275 8.176540 24 C 6.376950 8.549060 4.252047 3.511259 7.359428 25 C 5.543387 7.742706 2.871081 4.833951 6.659311 26 C 4.030770 4.384342 4.428573 11.349543 4.665396 27 C 4.406734 4.500223 5.184424 11.515258 4.793932 28 C 5.494141 5.080838 6.533952 12.828818 5.644489 29 C 6.186639 5.536351 7.209795 13.920858 6.317568 30 C 5.925632 5.438107 6.691542 13.794184 6.220031 31 C 4.916580 4.881695 5.366662 12.575044 5.443480 32 H 2.100892 2.150984 6.359920 9.665656 1.081881 33 H 3.232568 2.148952 6.167529 12.293743 3.146768 34 H 3.251701 5.040936 1.913833 8.166090 4.395268 35 H 5.086418 6.134393 3.322203 10.948506 6.145307 36 H 6.897801 8.927700 3.350616 7.717063 8.197395 37 H 6.908637 9.115417 4.073361 5.635861 8.110818 38 H 8.098108 10.329685 5.836082 3.492406 9.136800 39 H 6.639117 8.699387 4.891985 3.494773 7.502426 40 H 5.135354 7.229787 2.524959 5.648041 6.229154 41 H 4.196341 4.568181 4.926723 10.706384 4.597905 42 H 7.135015 6.263847 8.282896 14.922185 7.144159 43 H 6.722188 6.106765 7.453148 14.707889 6.988175 44 H 3.261298 3.957245 4.088087 10.981600 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990740 9.638741 6.678420 47 H 6.640981 7.930860 3.470235 10.544965 7.750376 48 H 6.088565 6.954196 4.179703 11.327551 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919039 2.563891 1.534444 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213434 4.789386 4.818321 3.915602 4.672959 18 C 6.677296 4.387639 4.271198 3.671004 4.347087 19 C 10.386756 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368946 5.284207 4.933881 5.478598 21 C 8.381598 6.411706 6.529581 6.146627 6.769436 22 C 9.262761 7.492118 7.596447 7.344967 7.885376 23 C 9.267949 7.684051 7.631081 7.543968 7.934402 24 C 8.384610 6.840149 6.599870 6.599408 6.872791 25 C 7.406792 5.641352 5.344395 5.237347 5.562440 26 C 3.317694 2.518222 1.524998 2.537945 2.998287 27 C 3.744895 3.587158 2.534395 3.622874 3.664788 28 C 4.410802 4.728961 3.809606 4.770381 4.656374 29 C 4.714874 5.089183 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635646 31 C 3.681186 3.113920 2.564735 3.127810 3.615957 32 H 3.131700 4.459514 5.220735 6.635528 7.641395 33 H 1.081063 2.859773 3.596359 4.874736 5.922525 34 H 4.400228 2.662676 1.923720 2.474488 3.070480 35 H 4.910278 2.737407 2.169004 1.093445 2.154471 36 H 8.131218 5.747417 5.877623 4.951777 5.672068 37 H 8.621506 6.564203 6.821422 6.313050 7.047306 38 H 10.098410 8.352959 8.558061 8.275874 8.864002 39 H 8.636442 7.297518 6.941226 7.075228 7.214659 40 H 6.860269 5.154855 4.628409 4.613569 4.790853 41 H 4.034898 3.827191 2.725648 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701049 5.099616 5.348148 44 H 2.720715 1.091175 2.189483 2.813672 4.225349 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171648 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028859 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327810 5.207080 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452726 2.425172 25 C 4.161566 3.763959 2.486814 3.718795 1.402516 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912221 9.548910 30 C 5.875054 8.223345 7.968247 12.734349 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769877 7.943545 7.060150 8.909889 7.156925 33 H 5.732498 7.626438 7.224896 11.301370 8.089864 34 H 2.428737 4.179005 3.163877 7.102971 3.776770 35 H 2.119328 4.264046 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741832 2.729839 4.583250 2.163218 38 H 6.866762 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034811 2.687433 4.592983 2.152349 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382594 5.142266 5.011104 9.887903 6.132713 45 H 2.554876 3.925593 3.539288 8.134946 4.485697 46 H 2.767096 4.797419 4.188656 8.574379 5.084865 47 H 2.690678 4.482427 4.395247 9.434631 5.581538 48 H 3.436326 5.707076 5.403614 10.242143 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079495 9.034266 7.925749 6.715110 27 C 8.701211 9.609096 9.364006 8.142000 7.057333 28 C 10.084494 10.992475 10.722787 9.478707 8.418515 29 C 10.848526 11.856183 11.712666 10.522981 9.381386 30 C 10.332887 11.440585 11.459996 10.364853 9.134187 31 C 8.979197 10.110785 10.191784 9.149174 7.886794 32 H 7.930546 8.381527 8.115123 7.353335 6.843867 33 H 9.104141 10.069949 10.132481 9.232142 8.174442 34 H 5.107207 6.002230 5.849499 4.732823 3.539559 35 H 6.804350 8.074400 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275585 5.288420 4.291453 37 H 1.085055 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084655 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158551 1.084777 2.148349 40 H 3.397467 3.874285 3.395077 2.142937 1.084191 41 H 8.251587 9.044852 8.668637 7.394875 6.411513 42 H 11.925690 12.922289 12.749783 11.539435 10.419770 43 H 11.064789 12.224685 12.326939 11.277439 10.014077 44 H 7.097180 8.255974 8.569510 7.792931 6.556463 45 H 5.425953 6.527296 6.827120 6.108558 4.918108 46 H 6.441719 7.429045 7.308094 6.150819 4.920392 47 H 6.779224 7.935568 8.090677 7.125549 5.813450 48 H 7.832420 8.935365 8.935487 7.822520 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410294 1.386680 0.000000 29 C 2.829389 2.430518 1.386405 0.000000 30 C 2.445911 2.787255 2.382933 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385646 32 H 5.635146 5.625552 6.449295 7.212614 7.220846 33 H 3.166490 3.691057 4.104805 4.099196 3.622106 34 H 3.196111 3.611470 4.996547 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302286 8.313671 9.601724 10.033009 9.219310 37 H 8.341460 9.145997 10.516512 11.167014 10.526913 38 H 10.057745 10.632962 12.018657 12.853051 12.391347 39 H 8.148510 8.179879 9.462090 10.598641 10.582427 40 H 5.896218 6.121875 7.460158 8.471812 8.316552 41 H 2.147583 1.082751 2.148248 3.405859 3.869916 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164621 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717421 6.141687 5.436735 46 H 3.324164 3.653795 4.733134 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958384 5.404078 48 H 2.666551 3.192120 3.927101 4.233657 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117919 4.162705 0.000000 34 H 4.435405 5.026382 4.977357 0.000000 35 H 2.834333 7.123832 4.781308 3.478079 0.000000 36 H 7.859563 8.747114 8.548865 5.221555 5.207273 37 H 9.149660 8.385495 9.278765 5.635457 6.817831 38 H 11.045395 9.135752 10.909092 7.025662 8.942894 39 H 9.444212 7.408407 9.509018 5.021430 8.084456 40 H 7.128764 6.481453 7.589319 2.755671 5.630270 41 H 3.369569 5.286248 4.249564 3.171776 4.523269 42 H 3.390737 7.995267 4.866338 6.933454 6.065734 43 H 2.136404 8.009652 4.124309 6.557336 4.578000 44 H 2.810311 5.155505 2.679641 3.643636 2.559924 45 H 4.108171 4.599316 3.788105 2.557235 3.021671 46 H 4.247583 7.421936 6.262560 2.649827 3.062937 47 H 4.427274 8.598616 6.839960 3.879415 2.513094 48 H 3.063719 7.888857 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807131 10.090436 7.331109 5.431299 42 H 11.095783 12.250106 13.924512 11.573571 9.489887 43 H 9.732363 11.175764 13.144305 11.547110 9.237940 44 H 6.033366 7.108792 9.063417 8.307994 6.114547 45 H 4.831136 5.527611 7.345631 6.680166 4.606849 46 H 5.808382 6.877572 8.454213 6.377350 4.041414 47 H 5.372542 6.965287 8.864660 7.544048 5.156749 48 H 6.703195 8.112408 9.924598 8.087623 5.702773 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953906 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774746 1.771016 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): 0.2295137 0.0722144 0.0655333 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 3119.2189357417 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.01D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3118 1482. Error on total polarization charges = 0.01907 SCF Done: E(RAPF) = -1794.60537129 A.U. after 16 cycles NFock= 16 Conv=0.18D-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 0.11917731D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 9.8629, EpsInf= 2.0435) Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3118 1482. 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 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 9 was old state 7 New state 10 was old state 14 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 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 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 140 NMult 134 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8256 1.1181 -1.5767 7.0690 0.7171 2 -0.3342 -0.0266 0.3404 0.2283 0.0258 3 -0.2112 0.3514 -0.7500 0.7307 0.0827 4 -0.0427 -0.4178 0.6771 0.6348 0.0758 5 0.2127 -0.2004 0.3364 0.1986 0.0240 6 -0.1426 0.2924 -0.6881 0.5793 0.0724 7 0.2118 -0.2235 0.3613 0.2253 0.0286 8 0.4248 -0.2613 0.1524 0.2720 0.0352 9 -0.2003 0.1607 0.1534 0.0895 0.0116 10 -0.1535 -0.0480 0.1031 0.0365 0.0048 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2779 -0.1698 0.2395 0.1634 0.7161 2 0.0572 0.0047 -0.0577 0.0066 0.0260 3 0.0356 -0.0596 0.1274 0.0211 0.0827 4 0.0085 0.0753 -0.1224 0.0207 0.0771 5 -0.0386 0.0364 -0.0613 0.0066 0.0241 6 0.0274 -0.0552 0.1301 0.0207 0.0737 7 -0.0402 0.0422 -0.0687 0.0081 0.0285 8 -0.0824 0.0513 -0.0296 0.0103 0.0353 9 0.0389 -0.0316 -0.0300 0.0034 0.0117 10 0.0299 0.0090 -0.0198 0.0014 0.0046 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6719 4.5159 -3.3059 2 -0.9712 0.3458 -0.8888 3 2.6034 0.9753 -0.3113 4 -2.9668 -0.7997 -0.4161 5 -1.3279 -0.7137 0.4546 6 2.3721 -0.0991 -0.6606 7 -1.5133 -0.9750 0.4397 8 -1.4886 -1.5969 0.7172 9 -0.0042 0.8293 -0.4826 10 -0.3549 0.1248 -0.5415 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0697 -4.1771 7.8497 3.1159 5.0069 0.0880 2 -0.1720 0.2879 -1.1849 0.7861 0.9126 -0.9157 3 0.2211 -1.6331 3.4279 0.2521 0.7648 0.8727 4 -0.7524 2.2536 -1.6699 0.5001 0.0340 -1.1709 5 -0.1208 0.9356 -1.7946 -0.3662 -0.7613 -0.2193 6 -0.0057 -1.9798 1.4519 0.6833 0.0145 2.2316 7 -0.1988 0.9953 -2.3775 -0.1939 -0.9810 0.0068 8 -0.3542 1.2255 -0.6373 -0.9009 -1.4784 0.4464 9 0.0920 -0.9590 -0.6395 0.3612 0.5350 -0.9327 10 0.1568 0.2429 -0.7819 0.4897 0.1817 -0.0373 <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 88.0350 146.2369 -151.7248 27.5157 89.68 2 6.8303 -23.6307 5.6328 -3.7226 91.38 3 -41.8463 108.0842 -87.7355 -7.1659 90.73 4 -144.0921 151.5179 -143.9846 -45.5196 94.45 5 -7.1646 18.4007 -21.2341 -3.3327 91.15 6 17.3872 -92.1824 16.0680 -19.5757 92.51 7 -30.9370 31.5131 -40.0850 -13.1696 93.65 8 -1.1729 69.2022 2.9830 23.6708 85.20 9 -10.2708 -20.1486 -12.7403 -14.3866 102.23 10 0.9297 15.5802 -12.1639 1.4487 87.16 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 7322.3754 -3570.7291 -3686.0349 21.8705 2 -229.5315 6.5054 213.9774 -3.0162 3 388.8782 -242.3709 -165.1359 -6.2095 4 -89.5282 -236.2658 199.2304 -42.1879 5 199.7064 -101.1396 -108.1504 -3.1945 6 239.2494 20.4904 -321.4787 -20.5796 7 226.6212 -154.0968 -112.3451 -13.2736 8 447.2013 -295.0813 -77.2821 24.9460 9 -0.5951 -94.2360 52.3622 -14.1563 10 -38.5233 4.2363 39.4665 1.7265 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5074 -0.1899 -0.3776 1.0749 0.7166 2 -0.0191 -0.0001 -0.0196 0.0389 0.0259 3 -0.0075 -0.0209 -0.0956 0.1240 0.0827 4 -0.0004 -0.0314 -0.0829 0.1147 0.0765 5 -0.0082 -0.0073 -0.0206 0.0361 0.0241 6 -0.0039 -0.0161 -0.0895 0.1096 0.0731 7 -0.0085 -0.0094 -0.0248 0.0428 0.0285 8 -0.0350 -0.0134 -0.0045 0.0529 0.0353 9 -0.0078 -0.0051 -0.0046 0.0175 0.0117 10 -0.0046 -0.0004 -0.0020 0.0071 0.0047 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1409 eV 299.42 nm f=0.7171 =0.000 113 -> 114 0.69910 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45319717 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 4.6121 eV 268.82 nm f=0.0258 =0.000 109 -> 114 0.33516 112 -> 114 0.36366 113 -> 115 0.43131 113 -> 116 -0.14129 113 -> 117 0.16818 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6190 eV 268.42 nm f=0.0827 =0.000 109 -> 114 -0.20393 112 -> 114 0.59466 113 -> 115 -0.28243 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8762 eV 254.26 nm f=0.0758 =0.000 109 -> 114 -0.37816 113 -> 115 0.44900 113 -> 116 0.12084 113 -> 117 -0.31523 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9433 eV 250.81 nm f=0.0240 =0.000 111 -> 114 0.69610 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1005 eV 243.08 nm f=0.0724 =0.000 110 -> 118 -0.23325 112 -> 115 0.38375 112 -> 116 0.44436 113 -> 116 -0.21651 113 -> 117 -0.10905 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1757 eV 239.55 nm f=0.0286 =0.000 106 -> 114 -0.22155 110 -> 114 0.63378 112 -> 116 0.10639 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2840 eV 234.64 nm f=0.0352 =0.000 103 -> 114 0.12636 106 -> 114 0.50180 106 -> 115 0.14379 107 -> 114 0.22615 109 -> 114 -0.15939 110 -> 114 0.22668 112 -> 115 0.10730 113 -> 117 0.17776 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2967 eV 234.08 nm f=0.0116 =0.000 109 -> 114 0.11328 112 -> 115 0.42111 113 -> 116 0.51819 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3527 eV 231.63 nm f=0.0048 =0.000 107 -> 114 0.11727 110 -> 118 -0.12592 111 -> 115 0.14406 112 -> 115 -0.29914 112 -> 116 0.35724 112 -> 117 0.15997 113 -> 116 0.34604 113 -> 117 0.17071 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99980 -24.75998 -24.75247 -19.17706 -14.45003 Alpha occ. eigenvalues -- -14.38394 -14.37849 -14.36399 -14.35356 -10.30190 Alpha occ. eigenvalues -- -10.29798 -10.29547 -10.29033 -10.26986 -10.26223 Alpha occ. eigenvalues -- -10.25700 -10.25491 -10.25486 -10.24940 -10.24936 Alpha occ. eigenvalues -- -10.24473 -10.23966 -10.23917 -10.23385 -10.23334 Alpha occ. eigenvalues -- -10.22718 -10.22679 -10.22529 -10.22408 -10.22239 Alpha occ. eigenvalues -- -10.19760 -8.03293 -5.97871 -5.97507 -5.97266 Alpha occ. eigenvalues -- -1.26956 -1.26403 -1.11493 -1.07026 -1.01315 Alpha occ. eigenvalues -- -0.94290 -0.93652 -0.90888 -0.90763 -0.87367 Alpha occ. eigenvalues -- -0.85355 -0.83927 -0.82793 -0.80425 -0.79282 Alpha occ. eigenvalues -- -0.78459 -0.76709 -0.75689 -0.69968 -0.68599 Alpha occ. eigenvalues -- -0.66947 -0.66010 -0.65217 -0.65089 -0.63184 Alpha occ. eigenvalues -- -0.61883 -0.61518 -0.58657 -0.58377 -0.57068 Alpha occ. eigenvalues -- -0.56391 -0.56006 -0.54561 -0.53992 -0.52257 Alpha occ. eigenvalues -- -0.51299 -0.50604 -0.50158 -0.49467 -0.49277 Alpha occ. eigenvalues -- -0.48304 -0.47945 -0.46916 -0.46601 -0.46415 Alpha occ. eigenvalues -- -0.45544 -0.45363 -0.45279 -0.44721 -0.44329 Alpha occ. eigenvalues -- -0.43646 -0.42774 -0.42435 -0.41969 -0.40962 Alpha occ. eigenvalues -- -0.40369 -0.39862 -0.39775 -0.38982 -0.38609 Alpha occ. eigenvalues -- -0.38154 -0.38026 -0.37401 -0.36804 -0.36121 Alpha occ. eigenvalues -- -0.35653 -0.35448 -0.32166 -0.31960 -0.31023 Alpha occ. eigenvalues -- -0.30671 -0.30542 -0.30336 -0.29136 -0.28585 Alpha occ. eigenvalues -- -0.27880 -0.26409 -0.25067 Alpha virt. eigenvalues -- -0.07945 -0.04891 -0.03805 -0.03133 -0.01917 Alpha virt. eigenvalues -- -0.00983 -0.00762 -0.00129 0.00727 0.01095 Alpha virt. eigenvalues -- 0.01209 0.01452 0.01672 0.01708 0.02157 Alpha virt. eigenvalues -- 0.02870 0.03037 0.03152 0.03377 0.03416 Alpha virt. eigenvalues -- 0.03643 0.04179 0.04779 0.04989 0.05225 Alpha virt. eigenvalues -- 0.05781 0.05849 0.06133 0.06254 0.06880 Alpha virt. eigenvalues -- 0.06951 0.07199 0.07684 0.07908 0.08091 Alpha virt. eigenvalues -- 0.08452 0.08669 0.08852 0.09079 0.09473 Alpha virt. eigenvalues -- 0.09673 0.09908 0.10501 0.10551 0.10654 Alpha virt. eigenvalues -- 0.10978 0.11128 0.11321 0.11514 0.11677 Alpha virt. eigenvalues -- 0.11872 0.12257 0.12378 0.12663 0.12823 Alpha virt. eigenvalues -- 0.12890 0.13103 0.13251 0.13372 0.13492 Alpha virt. eigenvalues -- 0.13623 0.13893 0.14016 0.14079 0.14267 Alpha virt. eigenvalues -- 0.14596 0.14841 0.14931 0.15153 0.15509 Alpha virt. eigenvalues -- 0.15643 0.15729 0.16108 0.16186 0.16388 Alpha virt. eigenvalues -- 0.16597 0.16797 0.16943 0.17209 0.17516 Alpha virt. eigenvalues -- 0.17799 0.17873 0.17947 0.18265 0.18571 Alpha virt. eigenvalues -- 0.18823 0.19146 0.19240 0.19384 0.19565 Alpha virt. eigenvalues -- 0.19693 0.20003 0.20279 0.20595 0.20886 Alpha virt. eigenvalues -- 0.21145 0.21206 0.21447 0.21700 0.21830 Alpha virt. eigenvalues -- 0.22372 0.22384 0.22763 0.22949 0.23186 Alpha virt. eigenvalues -- 0.23512 0.23579 0.23869 0.24130 0.24288 Alpha virt. eigenvalues -- 0.24737 0.24967 0.25081 0.25255 0.25456 Alpha virt. eigenvalues -- 0.25479 0.25693 0.25931 0.25975 0.26565 Alpha virt. eigenvalues -- 0.26686 0.26727 0.26832 0.27191 0.27288 Alpha virt. eigenvalues -- 0.27548 0.27686 0.27922 0.28085 0.28279 Alpha virt. eigenvalues -- 0.28450 0.28541 0.28728 0.29054 0.29286 Alpha virt. eigenvalues -- 0.29483 0.29776 0.29897 0.30038 0.30311 Alpha virt. eigenvalues -- 0.30727 0.30871 0.30981 0.31497 0.31670 Alpha virt. eigenvalues -- 0.31808 0.32105 0.32189 0.32620 0.32957 Alpha virt. eigenvalues -- 0.33384 0.33847 0.34004 0.34114 0.34246 Alpha virt. eigenvalues -- 0.34512 0.34929 0.35068 0.35389 0.35696 Alpha virt. eigenvalues -- 0.36189 0.36223 0.36642 0.36815 0.37389 Alpha virt. eigenvalues -- 0.37583 0.38257 0.38525 0.38633 0.38924 Alpha virt. eigenvalues -- 0.39233 0.39341 0.39806 0.40186 0.40686 Alpha virt. eigenvalues -- 0.40835 0.41119 0.41470 0.41754 0.41910 Alpha virt. eigenvalues -- 0.41976 0.42171 0.42571 0.42956 0.43255 Alpha virt. eigenvalues -- 0.43894 0.43971 0.44433 0.44741 0.45182 Alpha virt. eigenvalues -- 0.45509 0.45567 0.45816 0.46423 0.46714 Alpha virt. eigenvalues -- 0.47029 0.47374 0.47507 0.47705 0.48140 Alpha virt. eigenvalues -- 0.48350 0.48523 0.48920 0.49377 0.49710 Alpha virt. eigenvalues -- 0.50041 0.50147 0.50382 0.51062 0.51455 Alpha virt. eigenvalues -- 0.51632 0.51952 0.52118 0.52317 0.52886 Alpha virt. eigenvalues -- 0.53507 0.53921 0.54035 0.54570 0.55104 Alpha virt. eigenvalues -- 0.55447 0.55577 0.56012 0.56235 0.56620 Alpha virt. eigenvalues -- 0.56726 0.56940 0.57938 0.58318 0.58451 Alpha virt. eigenvalues -- 0.58866 0.59623 0.59723 0.59922 0.60326 Alpha virt. eigenvalues -- 0.60384 0.60727 0.61006 0.61553 0.62114 Alpha virt. eigenvalues -- 0.62269 0.62413 0.62727 0.63196 0.63713 Alpha virt. eigenvalues -- 0.63807 0.64025 0.64561 0.65048 0.65246 Alpha virt. eigenvalues -- 0.65562 0.65944 0.66108 0.66516 0.66803 Alpha virt. eigenvalues -- 0.67338 0.67513 0.67832 0.67916 0.68311 Alpha virt. eigenvalues -- 0.68598 0.69056 0.69364 0.69701 0.69812 Alpha virt. eigenvalues -- 0.70129 0.70800 0.71172 0.71293 0.72102 Alpha virt. eigenvalues -- 0.72362 0.72686 0.73037 0.73319 0.73907 Alpha virt. eigenvalues -- 0.73973 0.74259 0.74366 0.74598 0.74873 Alpha virt. eigenvalues -- 0.75214 0.75536 0.75786 0.76459 0.76694 Alpha virt. eigenvalues -- 0.76979 0.77163 0.77498 0.78049 0.78202 Alpha virt. eigenvalues -- 0.78331 0.78698 0.79028 0.79327 0.79694 Alpha virt. eigenvalues -- 0.79882 0.80398 0.81048 0.81112 0.81643 Alpha virt. eigenvalues -- 0.81878 0.82076 0.82427 0.82672 0.82973 Alpha virt. eigenvalues -- 0.83382 0.83601 0.83868 0.84332 0.84523 Alpha virt. eigenvalues -- 0.85119 0.85484 0.85863 0.86109 0.86952 Alpha virt. eigenvalues -- 0.87040 0.87392 0.87951 0.88003 0.88470 Alpha virt. eigenvalues -- 0.88840 0.89080 0.89193 0.89399 0.89976 Alpha virt. eigenvalues -- 0.90128 0.90315 0.90688 0.90923 0.91280 Alpha virt. eigenvalues -- 0.91419 0.91854 0.92487 0.92890 0.93177 Alpha virt. eigenvalues -- 0.93384 0.93712 0.93856 0.94706 0.94891 Alpha virt. eigenvalues -- 0.95159 0.95403 0.95636 0.96294 0.96500 Alpha virt. eigenvalues -- 0.96752 0.97063 0.97764 0.97980 0.98240 Alpha virt. eigenvalues -- 0.98822 0.99357 0.99617 0.99893 1.00308 Alpha virt. eigenvalues -- 1.00407 1.00641 1.01068 1.01848 1.02490 Alpha virt. eigenvalues -- 1.02848 1.03107 1.03226 1.03865 1.04212 Alpha virt. eigenvalues -- 1.04703 1.05139 1.05585 1.05864 1.06114 Alpha virt. eigenvalues -- 1.06487 1.07312 1.07628 1.08075 1.08510 Alpha virt. eigenvalues -- 1.08959 1.09740 1.10061 1.10291 1.10882 Alpha virt. eigenvalues -- 1.10954 1.11670 1.11883 1.12369 1.12617 Alpha virt. eigenvalues -- 1.13580 1.14346 1.15331 1.15647 1.16057 Alpha virt. eigenvalues -- 1.16497 1.17315 1.17549 1.18090 1.18586 Alpha virt. eigenvalues -- 1.18829 1.19117 1.20044 1.20290 1.20900 Alpha virt. eigenvalues -- 1.21217 1.21392 1.22580 1.22991 1.23302 Alpha virt. eigenvalues -- 1.23646 1.24472 1.24796 1.25552 1.25684 Alpha virt. eigenvalues -- 1.26496 1.26992 1.27361 1.27698 1.28398 Alpha virt. eigenvalues -- 1.29564 1.30022 1.30213 1.30951 1.31163 Alpha virt. eigenvalues -- 1.32199 1.32872 1.33570 1.34079 1.34103 Alpha virt. eigenvalues -- 1.34796 1.35346 1.35674 1.36505 1.36990 Alpha virt. eigenvalues -- 1.37176 1.38856 1.39066 1.39443 1.40002 Alpha virt. eigenvalues -- 1.40498 1.41481 1.41747 1.42343 1.42478 Alpha virt. eigenvalues -- 1.43301 1.43717 1.43977 1.44281 1.44764 Alpha virt. eigenvalues -- 1.45634 1.45672 1.45933 1.46747 1.47501 Alpha virt. eigenvalues -- 1.48058 1.48348 1.49432 1.49561 1.50541 Alpha virt. eigenvalues -- 1.50729 1.51863 1.52063 1.52537 1.52813 Alpha virt. eigenvalues -- 1.53441 1.53565 1.54581 1.56271 1.56708 Alpha virt. eigenvalues -- 1.57407 1.57687 1.57987 1.58400 1.59468 Alpha virt. eigenvalues -- 1.60553 1.61000 1.61569 1.62424 1.64006 Alpha virt. eigenvalues -- 1.64678 1.65177 1.66975 1.67452 1.67659 Alpha virt. eigenvalues -- 1.68372 1.68796 1.69363 1.71192 1.71490 Alpha virt. eigenvalues -- 1.71704 1.72851 1.73082 1.73844 1.74306 Alpha virt. eigenvalues -- 1.76079 1.77172 1.77591 1.77919 1.79577 Alpha virt. eigenvalues -- 1.79881 1.80080 1.80648 1.81766 1.82364 Alpha virt. eigenvalues -- 1.83774 1.84579 1.85221 1.86358 1.87044 Alpha virt. eigenvalues -- 1.87506 1.88173 1.88843 1.89252 1.90382 Alpha virt. eigenvalues -- 1.90482 1.91313 1.93016 1.94506 1.95866 Alpha virt. eigenvalues -- 1.96658 1.97003 1.98585 1.99592 1.99892 Alpha virt. eigenvalues -- 2.00162 2.01313 2.02047 2.02613 2.04041 Alpha virt. eigenvalues -- 2.04817 2.04953 2.06307 2.06613 2.07312 Alpha virt. eigenvalues -- 2.08384 2.08876 2.09675 2.10113 2.10940 Alpha virt. eigenvalues -- 2.11753 2.12900 2.14426 2.15499 2.17054 Alpha virt. eigenvalues -- 2.17219 2.18147 2.18864 2.19338 2.20255 Alpha virt. eigenvalues -- 2.21977 2.23823 2.25397 2.26096 2.27250 Alpha virt. eigenvalues -- 2.27902 2.29646 2.30835 2.30943 2.31662 Alpha virt. eigenvalues -- 2.33257 2.34653 2.36152 2.37025 2.37567 Alpha virt. eigenvalues -- 2.38487 2.39294 2.40328 2.41689 2.42094 Alpha virt. eigenvalues -- 2.43181 2.45411 2.45916 2.46379 2.47816 Alpha virt. eigenvalues -- 2.48328 2.49692 2.50621 2.51472 2.53221 Alpha virt. eigenvalues -- 2.53651 2.54542 2.54991 2.56043 2.56398 Alpha virt. eigenvalues -- 2.57962 2.59290 2.61080 2.61797 2.62589 Alpha virt. eigenvalues -- 2.64306 2.65410 2.67110 2.68002 2.68362 Alpha virt. eigenvalues -- 2.69425 2.70828 2.71830 2.74740 2.76142 Alpha virt. eigenvalues -- 2.77637 2.79444 2.80416 2.83329 2.84252 Alpha virt. eigenvalues -- 2.84352 2.85991 2.89259 2.89454 2.89996 Alpha virt. eigenvalues -- 2.90195 2.90539 2.91547 2.92052 2.92771 Alpha virt. eigenvalues -- 2.93744 2.94534 2.94919 2.96178 2.96730 Alpha virt. eigenvalues -- 2.97128 2.97536 2.98385 2.99055 2.99270 Alpha virt. eigenvalues -- 3.02263 3.02615 3.04407 3.04607 3.05473 Alpha virt. eigenvalues -- 3.08188 3.08557 3.09704 3.10616 3.11420 Alpha virt. eigenvalues -- 3.12288 3.13567 3.14444 3.14803 3.15809 Alpha virt. eigenvalues -- 3.16069 3.16979 3.17922 3.19246 3.19468 Alpha virt. eigenvalues -- 3.19812 3.20641 3.22421 3.23531 3.24201 Alpha virt. eigenvalues -- 3.25046 3.26657 3.27547 3.28290 3.28918 Alpha virt. eigenvalues -- 3.30090 3.30527 3.30730 3.32055 3.32272 Alpha virt. eigenvalues -- 3.33648 3.33886 3.34533 3.35676 3.36565 Alpha virt. eigenvalues -- 3.36759 3.37412 3.38001 3.38875 3.40361 Alpha virt. eigenvalues -- 3.40481 3.40913 3.41404 3.42037 3.42269 Alpha virt. eigenvalues -- 3.43165 3.43435 3.44508 3.45106 3.45455 Alpha virt. eigenvalues -- 3.45837 3.46596 3.46940 3.47782 3.48584 Alpha virt. eigenvalues -- 3.48682 3.49086 3.49860 3.50148 3.50796 Alpha virt. eigenvalues -- 3.51498 3.52672 3.53385 3.53917 3.54900 Alpha virt. eigenvalues -- 3.55091 3.55967 3.56636 3.57415 3.58244 Alpha virt. eigenvalues -- 3.58993 3.59132 3.59539 3.60269 3.60727 Alpha virt. eigenvalues -- 3.61012 3.61382 3.62263 3.62571 3.62910 Alpha virt. eigenvalues -- 3.64206 3.64417 3.65066 3.65451 3.66421 Alpha virt. eigenvalues -- 3.66454 3.66876 3.67538 3.68306 3.68522 Alpha virt. eigenvalues -- 3.69570 3.70129 3.70171 3.70726 3.71606 Alpha virt. eigenvalues -- 3.72731 3.72829 3.72967 3.73557 3.75054 Alpha virt. eigenvalues -- 3.75137 3.76583 3.77657 3.78187 3.78661 Alpha virt. eigenvalues -- 3.78965 3.79418 3.80223 3.81154 3.81845 Alpha virt. eigenvalues -- 3.82832 3.83904 3.84921 3.85162 3.86039 Alpha virt. eigenvalues -- 3.86841 3.88183 3.88647 3.89108 3.89550 Alpha virt. eigenvalues -- 3.90585 3.90972 3.92402 3.93133 3.93931 Alpha virt. eigenvalues -- 3.94313 3.95937 3.98195 3.99065 3.99148 Alpha virt. eigenvalues -- 4.02141 4.02288 4.02691 4.03493 4.04977 Alpha virt. eigenvalues -- 4.06221 4.06928 4.08100 4.08339 4.08844 Alpha virt. eigenvalues -- 4.09096 4.09681 4.10645 4.12040 4.13286 Alpha virt. eigenvalues -- 4.14265 4.14471 4.17049 4.17665 4.18121 Alpha virt. eigenvalues -- 4.19748 4.21381 4.21480 4.22982 4.24634 Alpha virt. eigenvalues -- 4.26599 4.26928 4.31078 4.33214 4.34508 Alpha virt. eigenvalues -- 4.37874 4.41315 4.43391 4.45159 4.52260 Alpha virt. eigenvalues -- 4.52721 4.53678 4.55849 4.58256 4.60663 Alpha virt. eigenvalues -- 4.66314 4.69498 4.70583 4.77336 4.80838 Alpha virt. eigenvalues -- 4.82386 4.83155 4.83421 4.86142 4.88035 Alpha virt. eigenvalues -- 4.90996 4.97212 5.00388 5.02873 5.04730 Alpha virt. eigenvalues -- 5.06601 5.08232 5.09403 5.11318 5.12451 Alpha virt. eigenvalues -- 5.12753 5.14408 5.16283 5.18706 5.19696 Alpha virt. eigenvalues -- 5.22739 5.24113 5.27837 5.29881 5.30778 Alpha virt. eigenvalues -- 5.34298 5.36929 5.39066 5.42719 5.48415 Alpha virt. eigenvalues -- 5.54320 5.55969 5.62271 5.64851 5.72362 Alpha virt. eigenvalues -- 5.76247 5.81741 5.97180 5.99513 6.39356 Alpha virt. eigenvalues -- 6.46950 6.54186 6.65796 6.81085 6.87780 Alpha virt. eigenvalues -- 7.01938 7.14947 7.19074 7.30717 7.54277 Alpha virt. eigenvalues -- 8.20183 8.27758 8.28469 8.29176 8.31419 Alpha virt. eigenvalues -- 8.32073 8.36938 8.37527 8.38102 8.39539 Alpha virt. eigenvalues -- 8.42100 8.43180 8.44291 8.45146 8.45530 Alpha virt. eigenvalues -- 8.48663 8.51199 8.51358 8.52258 8.53174 Alpha virt. eigenvalues -- 8.54097 8.54833 8.55749 8.57159 8.57379 Alpha virt. eigenvalues -- 8.58768 8.59973 8.60768 8.61885 8.64311 Alpha virt. eigenvalues -- 8.68167 8.68899 8.69512 8.71373 8.71800 Alpha virt. eigenvalues -- 8.73083 8.73319 8.76543 8.77897 8.78699 Alpha virt. eigenvalues -- 8.79293 8.80644 8.81476 8.83623 8.86387 Alpha virt. eigenvalues -- 8.86904 8.88536 8.90183 8.92470 8.93221 Alpha virt. eigenvalues -- 8.97176 9.00102 9.10062 9.17143 9.21364 Alpha virt. eigenvalues -- 9.23544 9.27402 9.30422 9.52867 9.60716 Alpha virt. eigenvalues -- 9.78003 9.82771 17.40878 17.80150 17.91614 Alpha virt. eigenvalues -- 23.78224 23.81013 23.94176 23.98866 24.05970 Alpha virt. eigenvalues -- 24.08015 24.09880 24.10472 24.11399 24.13439 Alpha virt. eigenvalues -- 24.14360 24.15163 24.16400 24.18313 24.21898 Alpha virt. eigenvalues -- 24.23948 24.25566 24.26758 24.27896 24.32337 Alpha virt. eigenvalues -- 24.32764 24.36485 35.69530 35.71055 35.81361 Alpha virt. eigenvalues -- 35.83393 35.95256 50.27409 66.97229 67.01346 Alpha virt. eigenvalues -- 189.55048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.297552 -0.007077 0.000012 0.017073 -0.017286 -0.004585 2 F -0.007077 9.248123 0.000181 -0.004202 -0.001723 -0.001883 3 F 0.000012 0.000181 9.343151 0.002964 0.000667 0.000109 4 O 0.017073 -0.004202 0.002964 8.488012 0.053532 -0.026075 5 N -0.017286 -0.001723 0.000667 0.053532 6.863732 -0.340111 6 N -0.004585 -0.001883 0.000109 -0.026075 -0.340111 7.599941 7 N 0.000049 -0.000101 0.000866 -0.005251 0.073378 -0.034431 8 N -0.208319 0.000118 -0.000029 0.033118 -0.011213 0.007573 9 N 0.000057 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006227 -0.002399 0.001002 0.018107 0.024325 0.233425 11 C -0.008670 -0.010186 -0.011191 -0.026937 0.259635 -0.150279 12 C 0.240618 -0.078342 -0.001038 -0.069020 -0.598438 -0.105818 13 C 0.157035 -0.122841 -0.037048 0.116228 -0.107574 -0.004144 14 C 0.210854 -0.031550 0.003598 -0.082178 0.003962 -0.035132 15 C -0.168541 -0.027694 -0.004309 0.116845 -0.004106 -0.000634 16 C -1.862086 0.029991 0.000168 0.025874 0.014702 0.000112 17 C -3.649586 -0.001897 -0.000004 -0.065113 0.001195 0.022734 18 C 3.106203 0.004987 0.000010 -0.029193 0.010003 -0.018791 19 C -0.017648 -0.000000 -0.000000 -0.000240 -0.000239 0.000267 20 C 0.314312 -0.000042 -0.000002 0.011850 0.001250 -0.002062 21 C -0.246946 -0.000021 -0.000000 0.000450 -0.000034 0.001511 22 C -0.037387 -0.000002 -0.000000 0.002905 -0.000319 0.000116 23 C -0.040265 -0.000001 0.000000 0.001296 -0.000927 0.000800 24 C -0.064534 -0.000004 0.000002 -0.006966 0.001285 -0.000380 25 C 0.358238 0.000059 -0.000002 0.027005 -0.000743 -0.006300 26 C -0.033839 0.027787 -0.059319 -0.058524 0.066802 0.101775 27 C 0.053715 0.024566 -0.029962 -0.043031 0.196651 0.062534 28 C 0.022283 -0.000607 0.267069 0.074323 0.056800 -0.004024 29 C -0.005999 0.084350 -0.175299 0.030140 0.036215 0.013429 30 C -0.029156 0.023459 0.027378 -0.015447 0.039262 -0.012087 31 C -0.115299 0.155667 0.022212 -0.058112 0.108265 -0.002162 32 H 0.000466 -0.000058 -0.000024 0.001408 0.018348 -0.045841 33 H -0.000173 0.003382 -0.001078 -0.001531 -0.079526 0.006254 34 H 0.004134 -0.002026 0.000698 0.026307 -0.092375 0.118870 35 H -0.161842 0.021321 0.000177 -0.013776 -0.000521 -0.009190 36 H -0.204966 -0.000036 -0.000000 -0.000222 -0.000899 0.000659 37 H 0.016312 0.000003 0.000000 -0.000215 0.000287 -0.000203 38 H 0.000385 -0.000000 0.000000 0.000031 0.000004 0.000009 39 H 0.000161 0.000000 -0.000000 -0.000292 -0.000086 0.000398 40 H 0.001043 0.000045 -0.000011 0.001343 0.004538 -0.009063 41 H -0.000237 -0.001570 -0.025833 -0.001632 0.015068 -0.016728 42 H 0.000026 -0.001574 -0.015174 -0.000482 0.000136 -0.000160 43 H 0.001035 -0.025567 -0.001622 0.000146 -0.001727 0.000293 44 H -0.002097 0.002114 -0.000144 0.003838 0.028032 -0.021353 45 H -0.101135 -0.003667 0.000047 0.004432 -0.095355 0.048771 46 H -0.004960 -0.001368 0.000886 -0.012690 -0.002439 0.001810 47 H -0.011228 0.000490 -0.000248 0.000020 -0.000266 0.000512 48 H 0.001023 0.003001 -0.001555 0.005009 0.001216 -0.001940 7 8 9 10 11 12 1 S 0.000049 -0.208319 0.000057 0.006227 -0.008670 0.240618 2 F -0.000101 0.000118 0.000000 -0.002399 -0.010186 -0.078342 3 F 0.000866 -0.000029 0.000000 0.001002 -0.011191 -0.001038 4 O -0.005251 0.033118 0.000000 0.018107 -0.026937 -0.069020 5 N 0.073378 -0.011213 0.000000 0.024325 0.259635 -0.598438 6 N -0.034431 0.007573 -0.000000 0.233425 -0.150279 -0.105818 7 N 7.028073 -0.000388 0.000000 0.280980 0.064015 0.073906 8 N -0.000388 7.118902 0.000036 0.002390 0.002280 0.177226 9 N 0.000000 0.000036 7.044101 0.000000 -0.000000 -0.000002 10 C 0.280980 0.002390 0.000000 5.076913 -0.282023 -0.097997 11 C 0.064015 0.002280 -0.000000 -0.282023 6.423967 -1.226955 12 C 0.073906 0.177226 -0.000002 -0.097997 -1.226955 14.204134 13 C 0.007072 0.011759 -0.000007 -0.014568 0.292258 -2.462292 14 C 0.011521 -0.304836 0.000025 -0.030213 -0.059139 0.767877 15 C 0.001341 0.137609 -0.000000 0.002477 -0.023610 -0.190993 16 C 0.004523 0.388560 -0.000179 -0.019131 0.019118 0.098279 17 C -0.000489 0.099345 -0.000162 -0.005352 0.007343 -0.108189 18 C 0.000910 -0.278740 -0.004215 0.002687 -0.014446 -0.134990 19 C -0.000003 -0.002071 -0.351376 -0.000188 0.000072 0.001019 20 C 0.000098 -0.220890 0.032623 -0.000998 0.000069 0.010079 21 C -0.000078 -0.103150 0.002029 -0.000815 0.000488 -0.006419 22 C -0.000014 -0.030094 -0.055194 -0.000209 0.000266 0.004979 23 C 0.000001 0.018738 0.687031 -0.000117 -0.000093 0.006187 24 C -0.000008 0.045505 -0.031766 -0.000518 0.001187 -0.006021 25 C -0.000045 0.123663 0.004528 0.003550 -0.000683 0.036550 26 C -0.014589 0.039793 -0.000003 0.053140 0.221677 -1.916501 27 C -0.010844 -0.023351 0.000000 0.039481 0.018019 -1.538836 28 C 0.017337 -0.002679 0.000000 0.019239 -0.154584 0.274423 29 C -0.007938 0.000644 -0.000000 0.001724 0.067631 -0.313772 30 C 0.002038 -0.006126 0.000000 -0.004580 -0.000396 -0.550593 31 C -0.005603 0.003305 -0.000000 -0.004428 0.015779 -0.870853 32 H -0.024523 0.000227 0.000000 0.413958 -0.036398 0.053552 33 H -0.009003 -0.000034 0.000000 -0.032184 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-0.004960 -0.011228 0.001023 2 F -0.025567 0.002114 -0.003667 -0.001368 0.000490 0.003001 3 F -0.001622 -0.000144 0.000047 0.000886 -0.000248 -0.001555 4 O 0.000146 0.003838 0.004432 -0.012690 0.000020 0.005009 5 N -0.001727 0.028032 -0.095355 -0.002439 -0.000266 0.001216 6 N 0.000293 -0.021353 0.048771 0.001810 0.000512 -0.001940 7 N 0.000186 -0.006093 0.006103 -0.000070 0.000066 0.000246 8 N -0.000159 0.017566 -0.043919 -0.016766 0.012860 0.009078 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000223 0.005992 -0.035231 -0.001559 0.000301 0.001087 11 C 0.000844 0.038836 0.017485 0.005720 -0.001053 -0.009509 12 C 0.004663 0.432476 0.202982 -0.021029 -0.033146 0.021042 13 C 0.009156 -0.165701 -0.094240 -0.021154 -0.007569 0.010547 14 C -0.002385 0.022497 0.100499 0.019726 -0.108912 -0.162846 15 C 0.003688 0.009924 -0.083996 0.301342 0.557811 0.519453 16 C -0.003187 -0.013516 0.267909 0.047667 -0.000589 -0.099901 17 C -0.000052 -0.007068 0.075693 -0.007671 0.019229 -0.010063 18 C -0.000556 0.003951 -0.116968 -0.014363 -0.047026 0.004063 19 C 0.000000 0.000067 0.001763 0.000063 -0.000010 -0.000010 20 C -0.000020 -0.001105 0.005830 -0.001698 -0.004026 0.002826 21 C -0.000014 -0.000628 0.001216 0.002571 -0.002492 0.000182 22 C -0.000001 -0.000078 -0.000632 0.000748 -0.000284 0.000076 23 C 0.000001 -0.000029 0.005068 0.001158 -0.000248 -0.000147 24 C 0.000006 0.000367 0.005842 -0.000112 0.001953 -0.001657 25 C 0.000027 0.000250 -0.014880 0.006887 0.001472 -0.002465 26 C -0.002548 0.008347 -0.093839 0.040555 0.023051 0.012712 27 C 0.009386 -0.019865 0.015191 0.012389 -0.002061 0.030551 28 C -0.007795 -0.004820 0.005329 -0.009416 -0.009447 -0.004782 29 C -0.105668 0.007875 -0.001451 -0.001601 0.003037 0.011058 30 C 0.386583 0.037501 -0.013235 0.002324 0.004195 0.014219 31 C -0.018397 0.027749 -0.035139 -0.004355 0.018200 0.055170 32 H -0.000044 0.002171 -0.005716 -0.000144 0.000016 0.000039 33 H -0.000350 -0.024575 0.019960 0.000248 -0.000276 -0.000565 34 H 0.000133 -0.009955 0.038326 0.013912 -0.000914 -0.005918 35 H -0.006055 -0.027660 0.026741 0.008511 -0.034385 -0.017005 36 H -0.000003 -0.000864 -0.000996 -0.000681 0.001345 -0.000441 37 H 0.000000 0.000229 0.000333 0.000398 -0.000397 0.000016 38 H 0.000000 -0.000009 -0.000144 -0.000042 0.000033 -0.000000 39 H -0.000000 -0.000006 0.000015 0.000295 -0.000047 -0.000024 40 H 0.000003 0.001064 -0.005578 -0.008392 0.002295 0.001217 41 H 0.001279 0.001467 -0.007648 -0.003166 0.000026 -0.000015 42 H 0.000360 -0.000033 -0.000286 -0.000142 0.000092 -0.000705 43 H 0.688603 -0.002993 0.000825 0.000327 0.000216 -0.001865 44 H -0.002993 0.765764 -0.127600 -0.003886 0.001738 0.003942 45 H 0.000825 -0.127600 0.883253 0.009968 -0.005088 -0.007531 46 H 0.000327 -0.003886 0.009968 0.681301 -0.028697 -0.051214 47 H 0.000216 0.001738 -0.005088 -0.028697 0.619608 -0.005410 48 H -0.001865 0.003942 -0.007531 -0.051214 -0.005410 0.648334 Mulliken charges: 1 1 S -0.804950 2 F -0.303204 3 F -0.307306 4 O -0.541130 5 N 0.476614 6 N -0.368528 7 N -0.454143 8 N -0.025773 9 N -0.317836 10 C 0.349954 11 C 0.217066 12 C -0.511642 13 C 0.023007 14 C -0.071590 15 C -0.459493 16 C 1.219189 17 C 0.718804 18 C -0.342639 19 C -0.835737 20 C 0.822484 21 C -0.204787 22 C -0.354756 23 C 1.220737 24 C -0.526665 25 C 0.022030 26 C 0.541930 27 C -0.303375 28 C -0.072338 29 C 0.155277 30 C -0.363837 31 C 0.200955 32 H -0.009868 33 H 0.012777 34 H 0.558973 35 H 0.088435 36 H 0.014270 37 H 0.011480 38 H 0.051936 39 H 0.065626 40 H -0.039120 41 H 0.010071 42 H 0.073087 43 H 0.073468 44 H 0.016320 45 H 0.150700 46 H 0.058810 47 H 0.035253 48 H 0.029462 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.804950 2 F -0.303204 3 F -0.307306 4 O 0.017843 5 N 0.476614 6 N -0.368528 7 N -0.454143 8 N -0.025773 9 N -0.317836 10 C 0.340085 11 C 0.229844 12 C -0.344621 13 C 0.023007 14 C 0.016845 15 C -0.335968 16 C 1.219189 17 C 0.733074 18 C -0.342639 19 C -0.835737 20 C 0.822484 21 C -0.193307 22 C -0.302821 23 C 1.220737 24 C -0.461039 25 C -0.017090 26 C 0.541930 27 C -0.293304 28 C -0.072338 29 C 0.228364 30 C -0.290369 31 C 0.200955 Electronic spatial extent (au): = 99956.4087 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.8643 Y= 0.8385 Z= -3.1908 Tot= 12.3144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.1695 YY= -196.1465 ZZ= -236.3753 XY= -96.5896 XZ= -89.3185 YZ= -5.3001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7276 YY= 15.7506 ZZ= -24.4782 XY= -96.5896 XZ= -89.3185 YZ= -5.3001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -311.0181 YYY= -5143.8312 ZZZ= -3963.6457 XYY= -1001.1292 XXY= -1692.8246 XXZ= -1222.5636 XZZ= -1000.4226 YZZ= -1560.5027 YYZ= -1199.5377 XYZ= -555.4348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4153.7548 YYYY= -94684.5942 ZZZZ= -59814.9806 XXXY= -2266.5548 XXXZ= -2890.9871 YYYX= -11732.3915 YYYZ= -27341.9695 ZZZX= -12471.2411 ZZZY= -24073.4942 XXYY= -16288.2838 XXZZ= -11016.7439 YYZZ= -21728.6343 XXYZ= -8480.3456 YYXZ= -4938.9746 ZZXY= -5389.8280 N-N= 3.119218935742D+03 E-N=-1.044523173549D+04 KE= 1.788393772051D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\22-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,0,-2.965201 ,7.978179,6.697036\F,0,-1.998398,10.815033,2.79037\F,0,2.386542,9.3527 29,-0.045691\O,0,1.084107,8.429511,4.475448\N,0,1.111876,11.211064,5.0 928\N,0,2.119618,10.938331,5.949377\N,0,2.690757,12.639407,4.570855\N, 0,-0.488454,7.380321,6.49185\N,0,3.76526,4.201919,11.975031\C,0,3.0391 76,11.819612,5.596138\C,0,1.470164,12.222808,4.280616\C,0,-0.110307,10 .438747,5.112235\C,0,-0.053783,9.196366,4.180117\C,0,-1.351947,8.34281 4,4.378001\C,0,-1.3671,7.117276,3.454776\C,0,-1.474114,7.894575,5.8087 5\C,0,-2.18338,7.27774,8.053089\C,0,-0.863482,7.031231,7.771734\C,0,2. 981017,4.684191,11.26426\C,0,0.12425,6.435522,8.682215\C,0,-0.110074,6 .365492,10.063858\C,0,0.820341,5.789974,10.913497\C,0,2.016639,5.27617 ,10.391301\C,0,2.266331,5.347861,9.013787\C,0,1.326193,5.92277,8.17283 4\C,0,0.068956,9.647074,2.728423\C,0,1.185576,9.288439,1.971346\C,0,1. 298762,9.714401,0.656573\C,0,0.333107,10.497243,0.042743\C,0,-0.785513 ,10.862265,0.785314\C,0,-0.896474,10.436319,2.099191\H,0,3.993489,11.8 758,6.102692\H,0,0.81921,12.621159,3.514931\H,0,0.904851,7.986687,5.32 8331\H,0,-2.211279,8.976483,4.142132\H,0,-2.733576,7.069888,8.959579\H ,0,-1.020122,6.779541,10.485428\H,0,0.631354,5.743185,11.980536\H,0,3. 191581,4.950857,8.610002\H,0,1.514932,5.971672,7.106318\H,0,1.959754,8 .677237,2.417922\H,0,0.455433,10.811359,-0.987683\H,0,-1.573379,11.472 712,0.357953\H,0,-0.940701,11.088943,4.832316\H,0,-0.255089,10.114672, 6.144217\H,0,-0.485811,6.497248,3.634456\H,0,-2.261065,6.515249,3.6366 74\H,0,-1.369384,7.424936,2.406279\\Version=ES64L-G16RevA.03\HF=-1794. 6053713\RMSD=1.834e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 1 days 7 hours 20 minutes 37.5 seconds. Elapsed time: 0 days 7 hours 50 minutes 51.7 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 22 22:16:17 2024.