Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62685.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= 62687. 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 3-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_dmso_UV.chk ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dmso) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=21,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75164 -1.71379 2.56242 F -3.56925 -1.14397 1.73135 F -7.01017 -1.11239 -1.439 O -0.87367 0.29127 -1.25802 N -2.13147 2.04065 0.7317 N 1.55047 -1.01745 0.22947 N -1.8242 2.74351 -0.38096 N -3.48574 3.76132 0.75265 N 8.66194 0.92755 -1.67101 C -1.56146 -0.20944 -0.1386 C -0.88659 -1.56187 0.25593 C -1.4387 0.80155 1.02624 C -3.03826 -0.45741 -0.47634 C -0.80519 -2.51304 -0.94119 C 0.47858 -1.3829 0.8659 C -3.969 -0.90806 0.46143 C -3.51937 -0.24166 -1.77011 C 2.65234 -0.96816 1.05488 C -5.30411 -1.13561 0.17011 C -4.85093 -0.45591 -2.11384 C -3.12296 2.65923 1.39146 C 2.40435 -1.31541 2.36072 C -5.7223 -0.89986 -1.13129 C 3.94917 -0.56549 0.4911 C -2.66664 3.76297 -0.32493 C 5.11345 -0.51967 1.27403 C 4.03499 -0.21544 -0.86505 C 6.32559 -0.13696 0.72416 C 5.24218 0.16888 -1.42684 C 6.39748 0.21053 -0.63351 C 7.64552 0.6057 -1.20535 H -1.52674 -2.01192 1.02065 H -0.3808 1.02675 1.18342 H -1.85996 0.40083 1.94801 H -0.15225 -2.09966 -1.71125 H -1.79676 -2.67739 -1.37058 H -0.40362 -3.47905 -0.62425 H -1.07281 1.24646 -1.31445 H -2.81569 0.09714 -2.52198 H -5.98898 -1.48402 0.93392 H -5.21075 -0.28492 -3.12216 H -3.53629 2.28215 2.31658 H 3.08746 -1.36052 3.19679 H -2.68104 4.52954 -1.08768 H 5.07986 -0.7859 2.32519 H 3.13709 -0.24919 -1.47147 H 7.21866 -0.10571 1.33904 H 5.29651 0.43755 -2.47651 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713786 2.562424 2 9 0 -3.569248 -1.143965 1.731349 3 9 0 -7.010173 -1.112391 -1.438999 4 8 0 -0.873668 0.291273 -1.258016 5 7 0 -2.131468 2.040654 0.731697 6 7 0 1.550472 -1.017446 0.229470 7 7 0 -1.824197 2.743506 -0.380957 8 7 0 -3.485739 3.761323 0.752652 9 7 0 8.661938 0.927545 -1.671010 10 6 0 -1.561457 -0.209438 -0.138601 11 6 0 -0.886586 -1.561872 0.255932 12 6 0 -1.438701 0.801549 1.026237 13 6 0 -3.038261 -0.457414 -0.476343 14 6 0 -0.805191 -2.513040 -0.941187 15 6 0 0.478583 -1.382896 0.865903 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519366 -0.241664 -1.770111 18 6 0 2.652344 -0.968156 1.054877 19 6 0 -5.304112 -1.135610 0.170108 20 6 0 -4.850932 -0.455908 -2.113845 21 6 0 -3.122962 2.659228 1.391461 22 6 0 2.404349 -1.315413 2.360718 23 6 0 -5.722299 -0.899860 -1.131293 24 6 0 3.949165 -0.565486 0.491103 25 6 0 -2.666644 3.762965 -0.324932 26 6 0 5.113452 -0.519668 1.274031 27 6 0 4.034992 -0.215440 -0.865047 28 6 0 6.325588 -0.136963 0.724160 29 6 0 5.242177 0.168881 -1.426838 30 6 0 6.397475 0.210531 -0.633512 31 6 0 7.645521 0.605703 -1.205350 32 1 0 -1.526743 -2.011920 1.020654 33 1 0 -0.380797 1.026752 1.183421 34 1 0 -1.859963 0.400827 1.948007 35 1 0 -0.152248 -2.099655 -1.711251 36 1 0 -1.796757 -2.677390 -1.370577 37 1 0 -0.403616 -3.479053 -0.624247 38 1 0 -1.072805 1.246463 -1.314447 39 1 0 -2.815691 0.097144 -2.521984 40 1 0 -5.988983 -1.484020 0.933920 41 1 0 -5.210752 -0.284924 -3.122155 42 1 0 -3.536291 2.282149 2.316579 43 1 0 3.087457 -1.360521 3.196789 44 1 0 -2.681038 4.529538 -1.087682 45 1 0 5.079863 -0.785902 2.325185 46 1 0 3.137086 -0.249188 -1.471472 47 1 0 7.218663 -0.105712 1.339036 48 1 0 5.296509 0.437547 -2.476505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610603 4.273449 6.297596 0.000000 5 N 5.075402 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336964 8.722239 3.130785 4.812576 7 N 5.930083 4.755993 6.548415 2.772397 1.351449 8 N 7.155941 5.002666 6.401411 4.786120 2.189792 9 N 9.352613 12.863480 15.806019 9.565730 11.113488 10 C 3.861221 2.898496 5.674052 1.406007 2.478960 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672109 2.970091 6.386067 2.407791 1.449849 13 C 5.017563 2.372173 4.139056 2.420126 2.919243 14 C 3.916354 4.081278 6.380551 2.822984 5.029282 15 C 1.749924 4.146206 7.840103 3.023650 4.307096 16 C 5.229513 1.352089 3.591953 3.738443 3.484894 17 C 6.259354 3.616194 3.612968 2.746995 3.659820 18 C 2.537978 6.260729 9.980203 4.400954 5.660587 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958772 3.844343 6.111221 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140240 5.872864 23 C 7.497862 3.590256 1.341071 4.994405 5.001142 24 C 3.979085 7.641949 11.141431 5.201266 6.619966 25 C 7.072221 5.396383 6.623933 4.017220 2.090271 26 C 4.702261 8.717119 12.437610 6.550915 7.703132 27 C 4.977247 8.088751 11.096378 4.950366 6.757572 28 C 6.077373 9.996813 13.545229 7.479418 8.732919 29 C 6.294724 9.451927 12.319167 6.119399 7.907809 30 C 6.767011 10.332608 13.496813 7.298359 8.829270 31 C 8.191564 11.724188 14.757907 8.525152 10.069794 32 H 2.767124 2.330292 6.076763 3.305078 4.107620 33 H 3.270262 3.895954 7.443228 2.597011 2.072897 34 H 3.416076 2.314083 6.347149 3.356093 2.059650 35 H 4.385226 4.943756 6.933970 2.538189 5.198795 36 H 4.784492 3.887809 5.443676 3.110904 5.176053 37 H 3.821735 4.585051 7.064808 3.852009 5.940642 38 H 5.207860 4.606870 6.389996 0.977358 2.436845 39 H 6.469663 4.494334 4.497723 2.325243 3.851212 40 H 6.938360 2.570340 2.609920 5.841464 5.229211 41 H 8.360994 5.195093 2.599160 4.755766 5.453666 42 H 5.866371 3.475894 6.139636 4.881688 2.131595 43 H 2.446068 6.819540 11.113696 6.185808 6.699392 44 H 8.005352 6.397225 7.120126 4.610693 3.131567 45 H 4.432916 8.676864 12.666675 7.031655 7.907713 46 H 4.909960 7.485560 10.183960 4.052630 6.152641 47 H 6.775319 10.844856 14.532400 8.508119 9.612528 48 H 7.118627 9.940265 12.447214 6.291041 8.248476 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962311 2.254272 0.000000 9 N 7.613656 10.720120 12.707104 0.000000 10 C 3.236117 2.974499 4.501570 10.399943 0.000000 11 C 2.497269 4.452081 5.944639 10.054084 1.562109 12 C 3.588696 2.428991 3.609082 10.455330 1.547259 13 C 4.676353 3.424754 4.416832 11.842297 1.535093 14 C 3.025952 5.383633 7.030082 10.099346 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317839 4.703351 12.940528 2.577666 17 C 5.504854 3.703321 4.731741 12.237689 2.548778 18 C 1.377624 5.989781 7.754700 6.865811 4.444790 19 C 6.855859 5.240327 5.256024 14.237165 3.867889 20 C 6.839914 4.732893 5.278787 13.590721 3.844864 21 C 6.058807 2.198945 1.324499 12.298834 3.606748 22 C 2.315191 6.470874 7.940545 7.774517 4.816367 23 C 7.399912 5.388165 5.502552 14.509892 4.332981 24 C 2.454882 6.711306 8.606247 5.395749 5.557900 25 C 6.398731 1.323689 1.353553 11.755352 4.127486 26 C 3.746160 7.843358 9.620021 4.833161 6.829801 27 C 2.830905 6.581778 8.659849 4.833696 5.643403 28 C 4.880748 8.714206 10.557442 3.511203 7.934424 29 C 4.216564 7.593168 9.686709 3.511404 6.934848 30 C 5.074062 8.606720 10.592804 2.591969 7.985356 31 C 6.468612 9.742966 11.734422 1.163411 9.304346 32 H 3.329295 4.966595 6.102444 10.940509 2.143366 33 H 2.969607 2.734580 4.159820 9.483073 2.160987 34 H 4.073811 3.303558 3.919816 11.139350 2.194416 35 H 2.799434 5.293515 7.178722 9.319626 2.834082 36 H 4.064420 5.510555 6.986973 11.066622 2.768378 37 H 3.256809 6.387291 7.988641 10.134007 3.502403 38 H 3.793487 1.917585 4.052119 9.746490 1.934177 39 H 5.279791 3.545460 4.959679 11.539051 2.710648 40 H 7.586654 6.078348 5.814870 15.074840 4.730523 41 H 7.581829 5.306063 5.861904 14.000980 4.714302 42 H 6.412372 3.228129 2.153225 12.904751 4.016950 43 H 3.359316 7.332643 8.684123 7.746325 5.836285 44 H 7.099972 2.103223 2.150471 11.915441 4.961059 45 H 4.111233 8.212550 9.824442 5.633537 7.107017 46 H 2.449647 5.895742 8.055603 5.652301 4.884100 47 H 5.847289 9.635857 11.396580 3.494430 8.904194 48 H 4.844801 7.772594 9.929895 3.495001 7.274344 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530084 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505916 2.910925 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638272 1.397085 3.634970 4.922863 18 C 3.676253 4.457502 5.915106 4.280828 2.221026 19 C 4.438874 4.407601 2.451924 4.834520 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175916 21 C 4.910040 2.533988 3.634463 6.129084 5.439311 22 C 3.914220 4.586001 6.197345 4.757944 2.438770 23 C 5.074128 5.089100 2.797995 5.178459 6.532461 24 C 4.942932 5.584286 7.054910 5.333697 3.585188 25 C 5.644457 3.479007 4.239413 6.575182 6.147392 26 C 6.174396 6.688627 8.337752 6.626542 4.732203 27 C 5.224117 5.879842 7.088057 5.358371 4.123977 28 C 7.366482 7.826637 9.445928 7.698515 5.979959 29 C 6.587029 7.145067 8.358310 6.633191 5.509673 30 C 7.549177 8.031795 9.460654 7.706549 6.310352 31 C 8.923597 9.356357 10.761267 9.011708 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107357 33 H 2.795896 1.092970 3.466941 4.150204 2.577936 34 H 2.768171 1.089816 2.828858 4.236816 3.133914 35 H 2.167550 4.191156 3.542742 1.090972 2.748347 36 H 2.172170 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751568 39 H 3.767041 3.870680 2.131131 3.654325 4.951822 40 H 5.147833 5.092879 3.427758 5.607728 6.468714 41 H 5.633869 5.711213 3.427797 5.397230 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947949 5.465524 7.199439 5.796883 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982591 45 H 6.362582 6.833663 8.594207 6.948817 4.863916 46 H 4.571324 5.317934 6.258478 4.576874 3.717022 47 H 8.305936 8.710391 10.422274 8.681986 6.876317 48 H 7.049436 7.600313 8.618004 6.949382 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783686 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828277 4.544218 4.997712 22 C 6.662790 7.301170 1.373794 8.015702 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925625 7.810052 1.470282 9.276379 9.178206 25 C 4.912534 4.341973 7.251139 5.585458 5.076437 26 C 9.126996 9.158037 2.511219 10.493983 10.524767 27 C 8.142672 7.608426 2.482822 9.441246 8.976467 28 C 10.326766 10.156548 3.780605 11.685640 11.535623 29 C 9.464200 8.777871 3.762844 10.745983 10.135738 30 C 10.483983 9.992000 4.273870 11.806144 11.364954 31 C 11.830751 11.211230 5.702410 13.138381 12.574328 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632647 5.471896 5.749117 34 H 2.893291 4.121992 4.799241 4.169380 5.116496 35 H 4.550605 3.846177 4.098474 5.568716 4.994158 36 H 3.347445 3.009945 5.347785 4.129447 3.849080 37 H 4.527761 4.636981 4.296854 5.489771 5.580047 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152979 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803223 7.103209 4.406087 5.371582 43 H 7.581587 8.340986 2.220599 8.923554 9.593705 44 H 5.798801 4.892123 7.953626 6.368395 5.533184 45 H 9.239609 9.540146 2.745860 10.611013 10.882765 46 H 7.393689 6.663152 2.671016 8.644903 8.016471 47 H 11.250675 11.179917 4.655730 12.619310 12.558668 48 H 9.812835 8.870173 4.630148 11.038684 10.193152 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078184 8.854899 0.000000 24 C 7.824603 2.538564 9.812298 0.000000 25 C 2.091044 7.662742 5.632866 7.947976 0.000000 26 C 8.829365 3.025448 11.106018 1.403795 9.023720 27 C 8.036905 3.778161 9.784889 1.403225 7.812257 28 C 9.876187 4.409442 12.213775 2.425971 9.857498 29 C 9.171706 4.960038 11.020403 2.426865 8.756774 30 C 10.036700 5.219097 12.180709 2.803780 9.740291 31 C 11.265905 6.624003 13.452539 4.232338 10.820545 32 H 4.950256 4.211220 4.844610 5.688424 6.038151 33 H 3.198082 3.824762 6.131996 4.665093 3.871316 34 H 2.646750 4.615210 5.107985 6.066490 4.137748 35 H 6.410845 4.871566 5.727244 4.901594 6.527969 36 H 6.153630 5.781595 4.315872 6.398563 6.582420 37 H 7.009737 4.634223 5.932767 5.355332 7.593267 38 H 3.677089 5.671036 5.124260 5.635899 3.138829 39 H 4.687616 7.285939 3.372893 7.435123 4.276388 40 H 5.058648 8.515410 2.162745 9.990324 6.336679 41 H 5.779241 9.439998 2.145544 9.850808 5.539165 42 H 1.081144 6.945186 5.176064 8.214222 3.150664 43 H 7.614913 1.080595 9.826307 2.948789 8.471264 44 H 3.136799 8.480335 6.223306 8.509490 1.081494 45 H 8.945787 2.727640 11.342263 2.165853 9.366092 46 H 7.472849 4.044678 8.889758 2.147375 7.148091 47 H 10.704992 5.068020 13.198549 3.408812 10.744987 48 H 9.528091 5.902219 11.180894 3.410001 8.893789 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385860 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452914 2.452740 1.428558 32 H 6.810522 6.141344 8.078519 7.520930 8.394569 33 H 5.708450 5.023789 6.822078 6.258373 7.064873 34 H 7.066121 6.560759 8.293990 7.866624 8.653654 35 H 6.255866 4.668973 7.193452 5.858922 7.028325 36 H 7.707185 6.350280 8.764370 7.592827 8.719449 37 H 6.542129 5.514562 7.633476 6.769531 7.737439 38 H 6.934639 5.331858 7.797821 6.407247 7.572444 39 H 8.812576 7.055140 9.703362 8.132265 9.405403 40 H 11.149427 10.262829 12.389803 11.595008 12.599710 41 H 11.223669 9.517518 12.161545 10.599234 11.882329 42 H 9.151783 8.583998 10.278354 9.774486 10.567608 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582601 8.226144 10.304286 9.050287 10.063771 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397595 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158769 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384825 3.251648 0.000000 34 H 10.016979 2.606217 1.778850 0.000000 35 H 8.269226 3.059451 4.266823 4.749618 0.000000 36 H 9.998130 2.496747 4.716833 4.526855 1.776020 37 H 9.044972 2.473781 4.854942 4.877592 1.774120 38 H 8.742522 4.034330 2.601248 3.460972 3.493048 39 H 10.555999 4.319702 4.530221 4.581098 3.546427 40 H 13.958622 4.494195 6.149632 4.650788 6.437656 41 H 13.028857 5.806660 6.602041 6.115929 5.556290 42 H 11.842608 4.914950 3.580113 2.546624 6.846559 43 H 6.634818 5.143027 4.667066 5.398034 5.927130 44 H 11.047540 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844864 5.865846 7.050658 6.737488 46 H 4.596482 5.573977 4.588244 6.089816 3.781725 47 H 2.676232 8.956401 7.684952 9.113116 8.222554 48 H 2.676186 8.049023 6.780415 8.413843 6.059040 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930476 6.132240 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498499 4.300607 42 H 6.420134 7.187041 4.508410 5.357724 4.702284 43 H 6.815462 5.592503 6.667488 8.347234 9.355084 44 H 7.266484 8.339002 3.662843 4.660630 7.154876 45 H 8.032701 6.783860 7.431874 9.306696 11.177761 46 H 5.499923 4.866866 4.470437 6.054674 9.518186 47 H 9.758756 8.563472 8.810096 10.753459 13.285547 48 H 7.825620 7.159751 6.524790 8.119466 11.945114 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485525 7.610378 0.000000 44 H 5.806684 4.167878 9.291126 0.000000 45 H 11.654237 9.146099 2.249347 10.006655 0.000000 46 H 8.509549 8.080282 4.798977 7.538838 4.298494 47 H 13.206994 11.060131 4.700282 11.197258 2.451451 48 H 10.551842 10.217366 6.348167 9.072733 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 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): 0.2741427 0.0622863 0.0594940 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 3090.2519604807 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.17D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.10D-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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2853 1672. Error on total polarization charges = 0.02084 SCF Done: E(RAPF) = -1794.60639633 A.U. after 15 cycles NFock= 15 Conv=0.62D-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 0.11498788D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2853 1672. 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 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 16 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 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 Iteration 8 Dimension 140 NMult 138 NNew 2 Iteration 9 Dimension 142 NMult 140 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 2.3950 0.7032 -1.1551 7.5645 0.7495 2 -0.5983 0.0332 -0.2942 0.4456 0.0498 3 -0.7833 -0.1550 0.1505 0.6602 0.0773 4 -0.6383 0.0285 -0.0768 0.4142 0.0498 5 0.4781 0.0354 -0.0647 0.2341 0.0284 6 -0.5963 -0.1356 0.2307 0.4272 0.0541 7 0.3584 -0.0444 0.2640 0.2002 0.0256 8 0.5695 0.2919 -0.7490 0.9704 0.1262 9 0.4802 -0.0750 0.1715 0.2656 0.0351 10 0.6125 -0.0969 0.5148 0.6496 0.0864 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3558 -0.1044 0.1718 0.1670 0.7491 2 0.0999 -0.0058 0.0498 0.0125 0.0497 3 0.1376 0.0274 -0.0263 0.0204 0.0773 4 0.1154 -0.0052 0.0150 0.0136 0.0502 5 -0.0873 -0.0058 0.0117 0.0078 0.0285 6 0.1135 0.0259 -0.0439 0.0155 0.0543 7 -0.0691 0.0086 -0.0519 0.0075 0.0262 8 -0.1114 -0.0568 0.1464 0.0370 0.1267 9 -0.0951 0.0140 -0.0335 0.0104 0.0348 10 -0.1226 0.0197 -0.1033 0.0261 0.0872 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1284 -1.5893 -1.2148 2 -0.2109 0.4515 0.3194 3 -0.0905 0.4731 0.4444 4 -0.2424 0.8790 0.4396 5 -0.1107 -0.4547 -0.2605 6 -0.0751 0.6936 0.4430 7 0.0344 -0.1401 -0.0820 8 0.1021 -1.9717 -0.7434 9 -0.0044 0.3608 -0.1127 10 0.4603 1.1873 0.0972 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.3663 0.3164 0.5081 -0.6348 1.1938 -0.2991 2 0.4466 -0.0413 0.2135 -0.0461 0.0661 -0.1700 3 1.4541 -0.0932 0.0038 0.1633 -0.4038 0.0032 4 -0.5080 -0.0684 0.4830 0.0206 -0.7177 -0.3073 5 -0.6659 0.0128 -0.0682 -0.0653 0.3089 0.1176 6 1.4265 -0.0943 0.0337 0.2127 -0.4845 -0.0005 7 0.3104 -0.0558 0.1285 -0.0011 0.3997 0.0468 8 -1.3671 0.1376 0.0107 -0.3805 1.3893 -0.0918 9 -1.2667 0.0361 -0.0853 -0.0573 -0.4774 0.0403 10 -0.3521 -0.0259 -0.1499 0.2309 -0.6104 0.0810 <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 -64.7724 124.7279 -46.1842 4.5904 89.80 2 24.0007 -41.8878 -14.9230 -10.9367 96.75 3 16.1771 -39.0377 -22.1350 -14.9985 96.86 4 -2.8090 -112.1092 13.0370 -33.9604 102.73 5 1.2460 -5.6262 40.3898 12.0032 78.70 6 3.1690 -34.7778 -5.6739 -12.4276 95.59 7 -0.6178 -2.5969 5.6809 0.8220 87.34 8 47.8735 -98.3854 20.8068 -9.9017 91.16 9 31.0948 -2.7756 4.6775 10.9989 76.09 10 2.6432 -93.1314 -62.3028 -50.9303 102.06 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) 1 217.4934 790.2679 -992.2433 5.1727 2 -89.2291 -10.5848 66.4657 -11.1161 3 -50.1427 51.8645 -47.2963 -15.1915 4 -109.4300 -17.7137 23.8648 -34.4263 5 37.4198 11.3876 -11.9242 12.2944 6 -31.6575 66.5336 -72.2836 -12.4692 7 -8.7301 -4.3953 15.3091 0.7279 8 -41.1310 406.9399 -393.7241 -9.3051 9 1.5097 19.1390 13.6710 11.4399 10 -199.4057 81.3573 -35.3697 -51.1394 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8521 -0.0734 -0.1985 1.1240 0.7493 2 -0.0598 -0.0002 -0.0146 0.0746 0.0497 3 -0.1078 -0.0042 -0.0040 0.1160 0.0773 4 -0.0737 -0.0001 -0.0011 0.0750 0.0500 5 -0.0417 -0.0002 -0.0008 0.0427 0.0285 6 -0.0677 -0.0035 -0.0101 0.0813 0.0542 7 -0.0248 -0.0004 -0.0137 0.0389 0.0259 8 -0.0634 -0.0166 -0.1096 0.1896 0.1264 9 -0.0457 -0.0011 -0.0057 0.0525 0.0350 10 -0.0751 -0.0019 -0.0532 0.1302 0.0868 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0445 eV 306.55 nm f=0.7495 =0.000 113 -> 114 0.70030 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45776415 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 4.5611 eV 271.83 nm f=0.0498 =0.000 110 -> 114 0.36893 113 -> 115 0.55599 113 -> 117 -0.16501 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7812 eV 259.32 nm f=0.0773 =0.000 108 -> 114 0.12630 109 -> 114 0.11888 112 -> 114 0.67200 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9073 eV 252.65 nm f=0.0498 =0.000 107 -> 114 -0.14728 109 -> 114 0.18046 110 -> 114 -0.36914 113 -> 115 0.38051 113 -> 116 -0.10624 113 -> 117 0.32366 113 -> 118 0.12639 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9490 eV 250.52 nm f=0.0284 =0.000 106 -> 114 0.15317 108 -> 114 0.35923 109 -> 114 0.50093 110 -> 114 0.13947 112 -> 114 -0.17179 113 -> 115 -0.10327 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1727 eV 239.69 nm f=0.0541 =0.000 107 -> 114 0.12452 108 -> 114 0.12102 111 -> 114 0.66570 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2299 eV 237.07 nm f=0.0256 =0.000 111 -> 115 0.10389 111 -> 117 0.14196 111 -> 118 -0.21856 112 -> 116 0.38329 113 -> 116 0.47226 113 -> 117 0.13542 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3059 eV 233.67 nm f=0.1262 =0.000 107 -> 114 -0.32858 108 -> 114 -0.16851 110 -> 114 0.37569 111 -> 114 0.19217 113 -> 115 -0.11719 113 -> 116 -0.16249 113 -> 117 0.31518 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3991 eV 229.64 nm f=0.0351 =0.000 107 -> 114 -0.16655 108 -> 114 -0.20369 109 -> 114 0.16336 111 -> 117 -0.11028 111 -> 118 0.15807 112 -> 116 -0.31645 113 -> 116 0.40793 113 -> 117 -0.11021 113 -> 118 0.14340 113 -> 120 -0.12931 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4306 eV 228.31 nm f=0.0864 =0.000 108 -> 114 -0.28787 108 -> 115 -0.17184 109 -> 114 0.32184 109 -> 115 -0.18370 112 -> 115 -0.19373 112 -> 116 0.16089 113 -> 116 -0.18919 113 -> 117 -0.29903 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99128 -24.76187 -24.75719 -19.17692 -14.45990 Alpha occ. eigenvalues -- -14.39731 -14.36436 -14.36395 -14.36167 -10.30797 Alpha occ. eigenvalues -- -10.30424 -10.29469 -10.28011 -10.27881 -10.26155 Alpha occ. eigenvalues -- -10.25934 -10.25547 -10.25441 -10.25427 -10.24325 Alpha occ. eigenvalues -- -10.24105 -10.23421 -10.23162 -10.23097 -10.23053 Alpha occ. eigenvalues -- -10.22428 -10.22393 -10.22368 -10.21962 -10.21798 Alpha occ. eigenvalues -- -10.19149 -8.02448 -5.97020 -5.96663 -5.96425 Alpha occ. eigenvalues -- -1.27225 -1.26950 -1.12697 -1.06756 -1.00295 Alpha occ. eigenvalues -- -0.94533 -0.94283 -0.90651 -0.90553 -0.88207 Alpha occ. eigenvalues -- -0.85089 -0.83075 -0.82427 -0.79738 -0.79010 Alpha occ. eigenvalues -- -0.78960 -0.76987 -0.75172 -0.69644 -0.68113 Alpha occ. eigenvalues -- -0.66390 -0.66256 -0.66114 -0.64944 -0.62951 Alpha occ. eigenvalues -- -0.62362 -0.60928 -0.59461 -0.58142 -0.56873 Alpha occ. eigenvalues -- -0.56380 -0.55814 -0.54567 -0.53730 -0.52051 Alpha occ. eigenvalues -- -0.51860 -0.50927 -0.50079 -0.49635 -0.49516 Alpha occ. eigenvalues -- -0.48505 -0.47781 -0.46937 -0.46774 -0.45930 Alpha occ. eigenvalues -- -0.45808 -0.45417 -0.45112 -0.44835 -0.44344 Alpha occ. eigenvalues -- -0.43272 -0.42253 -0.42136 -0.41347 -0.40904 Alpha occ. eigenvalues -- -0.39794 -0.39670 -0.39019 -0.38656 -0.38203 Alpha occ. eigenvalues -- -0.38134 -0.38047 -0.37594 -0.37265 -0.36401 Alpha occ. eigenvalues -- -0.35633 -0.34612 -0.32445 -0.31595 -0.31376 Alpha occ. eigenvalues -- -0.31036 -0.30078 -0.29459 -0.29084 -0.28861 Alpha occ. eigenvalues -- -0.28185 -0.26847 -0.24455 Alpha virt. eigenvalues -- -0.07737 -0.04390 -0.03176 -0.02730 -0.01989 Alpha virt. eigenvalues -- -0.01675 -0.00393 -0.00131 0.00737 0.01119 Alpha virt. eigenvalues -- 0.01477 0.01534 0.01637 0.01840 0.02127 Alpha virt. eigenvalues -- 0.02419 0.03032 0.03216 0.03360 0.03458 Alpha virt. eigenvalues -- 0.03936 0.04082 0.04813 0.05256 0.05306 Alpha virt. eigenvalues -- 0.05587 0.05828 0.05957 0.06089 0.06796 Alpha virt. eigenvalues -- 0.07091 0.07507 0.07582 0.08084 0.08279 Alpha virt. eigenvalues -- 0.08372 0.08430 0.08959 0.09192 0.09565 Alpha virt. eigenvalues -- 0.09821 0.10135 0.10219 0.10590 0.11097 Alpha virt. eigenvalues -- 0.11267 0.11349 0.11477 0.11856 0.11963 Alpha virt. eigenvalues -- 0.12020 0.12347 0.12554 0.12675 0.12951 Alpha virt. eigenvalues -- 0.13041 0.13123 0.13209 0.13411 0.13633 Alpha virt. eigenvalues -- 0.13762 0.13846 0.13916 0.14190 0.14537 Alpha virt. eigenvalues -- 0.14615 0.14703 0.15033 0.15258 0.15448 Alpha virt. eigenvalues -- 0.15697 0.15954 0.16095 0.16493 0.16615 Alpha virt. eigenvalues -- 0.16795 0.16836 0.17058 0.17353 0.17507 Alpha virt. eigenvalues -- 0.17602 0.18037 0.18221 0.18317 0.18539 Alpha virt. eigenvalues -- 0.18583 0.18928 0.19179 0.19364 0.19566 Alpha virt. eigenvalues -- 0.19901 0.20037 0.20259 0.20427 0.20640 Alpha virt. eigenvalues -- 0.20921 0.21070 0.21484 0.21586 0.21759 Alpha virt. eigenvalues -- 0.22162 0.22395 0.22845 0.23106 0.23143 Alpha virt. eigenvalues -- 0.23464 0.23546 0.23855 0.24036 0.24281 Alpha virt. eigenvalues -- 0.24404 0.24723 0.24816 0.25053 0.25205 Alpha virt. eigenvalues -- 0.25319 0.25866 0.26188 0.26333 0.26383 Alpha virt. eigenvalues -- 0.26616 0.26762 0.26968 0.27198 0.27338 Alpha virt. eigenvalues -- 0.27403 0.27641 0.27985 0.28229 0.28419 Alpha virt. eigenvalues -- 0.28518 0.28716 0.28908 0.29139 0.29416 Alpha virt. eigenvalues -- 0.29780 0.29929 0.30038 0.30306 0.30923 Alpha virt. eigenvalues -- 0.30957 0.31079 0.31191 0.31524 0.31961 Alpha virt. eigenvalues -- 0.32030 0.32499 0.32781 0.33046 0.33241 Alpha virt. eigenvalues -- 0.33568 0.34049 0.34203 0.34454 0.34721 Alpha virt. eigenvalues -- 0.35103 0.35239 0.35486 0.35841 0.36129 Alpha virt. eigenvalues -- 0.36502 0.36734 0.37183 0.37410 0.37524 Alpha virt. eigenvalues -- 0.37696 0.37938 0.38251 0.38590 0.39222 Alpha virt. eigenvalues -- 0.39503 0.39879 0.39974 0.40268 0.40590 Alpha virt. eigenvalues -- 0.40853 0.40987 0.41283 0.41401 0.41894 Alpha virt. eigenvalues -- 0.42329 0.42412 0.42734 0.43144 0.43461 Alpha virt. eigenvalues -- 0.43708 0.44130 0.44375 0.44507 0.44990 Alpha virt. eigenvalues -- 0.45570 0.45714 0.46068 0.46503 0.46581 Alpha virt. eigenvalues -- 0.46902 0.47330 0.47451 0.47804 0.48213 Alpha virt. eigenvalues -- 0.48394 0.48522 0.49144 0.49528 0.49561 Alpha virt. eigenvalues -- 0.50598 0.50624 0.50841 0.51020 0.51700 Alpha virt. eigenvalues -- 0.52066 0.52400 0.53037 0.53111 0.53500 Alpha virt. eigenvalues -- 0.54012 0.54441 0.54589 0.54713 0.55296 Alpha virt. eigenvalues -- 0.55612 0.55957 0.56250 0.56475 0.56713 Alpha virt. eigenvalues -- 0.57315 0.57374 0.57700 0.58459 0.58802 Alpha virt. eigenvalues -- 0.59105 0.59272 0.59430 0.59578 0.59801 Alpha virt. eigenvalues -- 0.59994 0.60822 0.61355 0.61608 0.61928 Alpha virt. eigenvalues -- 0.62076 0.62302 0.63037 0.63157 0.63460 Alpha virt. eigenvalues -- 0.63783 0.64143 0.64246 0.64787 0.65067 Alpha virt. eigenvalues -- 0.65982 0.66077 0.66203 0.66534 0.66627 Alpha virt. eigenvalues -- 0.67442 0.67563 0.67776 0.68313 0.68427 Alpha virt. eigenvalues -- 0.68934 0.69077 0.69259 0.69605 0.70023 Alpha virt. eigenvalues -- 0.70386 0.70638 0.71094 0.71611 0.71719 Alpha virt. eigenvalues -- 0.72030 0.72426 0.72957 0.73084 0.73374 Alpha virt. eigenvalues -- 0.74017 0.74077 0.74288 0.74672 0.74940 Alpha virt. eigenvalues -- 0.75470 0.75618 0.76188 0.76223 0.76499 Alpha virt. eigenvalues -- 0.77053 0.77293 0.77423 0.77707 0.77852 Alpha virt. eigenvalues -- 0.78033 0.78515 0.79048 0.79286 0.79370 Alpha virt. eigenvalues -- 0.79704 0.80504 0.80752 0.80893 0.81301 Alpha virt. eigenvalues -- 0.81410 0.81585 0.81728 0.82551 0.82900 Alpha virt. eigenvalues -- 0.83543 0.83697 0.83869 0.84499 0.84978 Alpha virt. eigenvalues -- 0.84985 0.85456 0.85867 0.86214 0.86643 Alpha virt. eigenvalues -- 0.87124 0.87327 0.87839 0.88095 0.88449 Alpha virt. eigenvalues -- 0.88931 0.89176 0.89450 0.89795 0.90015 Alpha virt. eigenvalues -- 0.90272 0.90773 0.90990 0.91330 0.91501 Alpha virt. eigenvalues -- 0.91871 0.92088 0.92436 0.92642 0.92935 Alpha virt. eigenvalues -- 0.93259 0.93626 0.94079 0.94377 0.94554 Alpha virt. eigenvalues -- 0.95070 0.95503 0.96045 0.96169 0.96598 Alpha virt. eigenvalues -- 0.96805 0.96962 0.97630 0.97852 0.98199 Alpha virt. eigenvalues -- 0.98471 0.98969 0.99206 0.99959 1.00468 Alpha virt. eigenvalues -- 1.00924 1.01511 1.01764 1.02014 1.02162 Alpha virt. eigenvalues -- 1.02573 1.03206 1.03507 1.03761 1.04756 Alpha virt. eigenvalues -- 1.05092 1.05566 1.05751 1.06046 1.06844 Alpha virt. eigenvalues -- 1.07045 1.07661 1.07833 1.08768 1.09222 Alpha virt. eigenvalues -- 1.09305 1.09872 1.10558 1.10619 1.11211 Alpha virt. eigenvalues -- 1.11984 1.12058 1.12741 1.13182 1.13511 Alpha virt. eigenvalues -- 1.14276 1.14699 1.15284 1.15758 1.16087 Alpha virt. eigenvalues -- 1.16279 1.17000 1.17620 1.18353 1.18797 Alpha virt. eigenvalues -- 1.19440 1.19827 1.20273 1.20995 1.21315 Alpha virt. eigenvalues -- 1.21477 1.21843 1.22186 1.23217 1.23554 Alpha virt. eigenvalues -- 1.23589 1.23799 1.24669 1.24963 1.26575 Alpha virt. eigenvalues -- 1.26795 1.27194 1.27806 1.28126 1.28463 Alpha virt. eigenvalues -- 1.28981 1.29126 1.29586 1.30132 1.30744 Alpha virt. eigenvalues -- 1.31625 1.31775 1.32883 1.33569 1.33874 Alpha virt. eigenvalues -- 1.34274 1.34923 1.35081 1.35695 1.36778 Alpha virt. eigenvalues -- 1.37041 1.37982 1.38182 1.38658 1.39657 Alpha virt. eigenvalues -- 1.39991 1.40584 1.41991 1.42531 1.43242 Alpha virt. eigenvalues -- 1.43311 1.43331 1.43916 1.44230 1.44601 Alpha virt. eigenvalues -- 1.44886 1.45963 1.46338 1.46456 1.46727 Alpha virt. eigenvalues -- 1.47666 1.48065 1.48178 1.49214 1.50074 Alpha virt. eigenvalues -- 1.51279 1.52279 1.52570 1.53186 1.53417 Alpha virt. eigenvalues -- 1.54443 1.54476 1.55493 1.55645 1.55925 Alpha virt. eigenvalues -- 1.57021 1.58003 1.58065 1.59318 1.60463 Alpha virt. eigenvalues -- 1.60526 1.60987 1.61924 1.62223 1.63113 Alpha virt. eigenvalues -- 1.64172 1.64388 1.65850 1.66847 1.66990 Alpha virt. eigenvalues -- 1.67353 1.68628 1.69582 1.70107 1.71306 Alpha virt. eigenvalues -- 1.72041 1.73480 1.73865 1.74270 1.74801 Alpha virt. eigenvalues -- 1.75887 1.76984 1.77490 1.77993 1.78971 Alpha virt. eigenvalues -- 1.79420 1.80070 1.80810 1.80886 1.81854 Alpha virt. eigenvalues -- 1.83682 1.84534 1.84976 1.86611 1.86770 Alpha virt. eigenvalues -- 1.88046 1.89090 1.89704 1.90481 1.91585 Alpha virt. eigenvalues -- 1.92155 1.92544 1.92885 1.93866 1.95034 Alpha virt. eigenvalues -- 1.95788 1.96192 1.97730 1.98078 1.98710 Alpha virt. eigenvalues -- 1.99216 2.01083 2.01838 2.01914 2.02710 Alpha virt. eigenvalues -- 2.04062 2.04438 2.05052 2.05502 2.07534 Alpha virt. eigenvalues -- 2.08062 2.08648 2.09407 2.09923 2.10928 Alpha virt. eigenvalues -- 2.11853 2.12935 2.14426 2.15107 2.16881 Alpha virt. eigenvalues -- 2.17346 2.17716 2.19542 2.19979 2.21046 Alpha virt. eigenvalues -- 2.23239 2.24555 2.25286 2.26393 2.27021 Alpha virt. eigenvalues -- 2.27903 2.28966 2.30248 2.30906 2.31110 Alpha virt. eigenvalues -- 2.33862 2.34831 2.35658 2.36586 2.36910 Alpha virt. eigenvalues -- 2.38602 2.39424 2.40122 2.41578 2.43145 Alpha virt. eigenvalues -- 2.43599 2.45312 2.47320 2.47667 2.48078 Alpha virt. eigenvalues -- 2.49582 2.49951 2.50549 2.51195 2.53049 Alpha virt. eigenvalues -- 2.53741 2.54478 2.56453 2.57232 2.57904 Alpha virt. eigenvalues -- 2.58668 2.59662 2.60029 2.62501 2.64015 Alpha virt. eigenvalues -- 2.64616 2.65453 2.67271 2.68184 2.68283 Alpha virt. eigenvalues -- 2.70597 2.72482 2.75330 2.76013 2.77683 Alpha virt. eigenvalues -- 2.78414 2.79673 2.80992 2.81409 2.83668 Alpha virt. eigenvalues -- 2.84954 2.85996 2.87734 2.88567 2.89174 Alpha virt. eigenvalues -- 2.90435 2.90873 2.91433 2.91680 2.91837 Alpha virt. eigenvalues -- 2.92536 2.94868 2.95054 2.96091 2.96206 Alpha virt. eigenvalues -- 2.96954 2.97486 2.98413 2.99743 3.01044 Alpha virt. eigenvalues -- 3.01609 3.03704 3.04096 3.04782 3.06160 Alpha virt. eigenvalues -- 3.08528 3.08854 3.10706 3.11055 3.11198 Alpha virt. eigenvalues -- 3.13755 3.13833 3.14910 3.15209 3.16188 Alpha virt. eigenvalues -- 3.16554 3.16925 3.17587 3.19203 3.19786 Alpha virt. eigenvalues -- 3.20251 3.20922 3.22946 3.23896 3.24397 Alpha virt. eigenvalues -- 3.24980 3.25332 3.26342 3.27240 3.28275 Alpha virt. eigenvalues -- 3.29186 3.30046 3.31747 3.32384 3.33058 Alpha virt. eigenvalues -- 3.33780 3.34340 3.34652 3.35605 3.35850 Alpha virt. eigenvalues -- 3.36998 3.37539 3.38695 3.38961 3.39718 Alpha virt. eigenvalues -- 3.40739 3.41198 3.41336 3.41781 3.42529 Alpha virt. eigenvalues -- 3.42769 3.43909 3.44450 3.45154 3.45395 Alpha virt. eigenvalues -- 3.46295 3.46322 3.46860 3.47362 3.48078 Alpha virt. eigenvalues -- 3.48759 3.49575 3.49791 3.50214 3.50787 Alpha virt. eigenvalues -- 3.51076 3.51785 3.52006 3.52684 3.53596 Alpha virt. eigenvalues -- 3.54647 3.55478 3.56803 3.56928 3.57828 Alpha virt. eigenvalues -- 3.58950 3.59492 3.59730 3.60363 3.60993 Alpha virt. eigenvalues -- 3.61118 3.61574 3.62093 3.62151 3.63612 Alpha virt. eigenvalues -- 3.63946 3.64505 3.65325 3.65639 3.66764 Alpha virt. eigenvalues -- 3.67199 3.67432 3.67886 3.68177 3.68676 Alpha virt. eigenvalues -- 3.68823 3.69854 3.70149 3.70796 3.71364 Alpha virt. eigenvalues -- 3.72163 3.72257 3.73278 3.74160 3.75096 Alpha virt. eigenvalues -- 3.75959 3.76078 3.76420 3.77992 3.78250 Alpha virt. eigenvalues -- 3.78722 3.79434 3.80505 3.80741 3.82082 Alpha virt. eigenvalues -- 3.83874 3.84485 3.85407 3.85473 3.85973 Alpha virt. eigenvalues -- 3.86313 3.87536 3.88138 3.89334 3.90036 Alpha virt. eigenvalues -- 3.91178 3.91642 3.92689 3.93205 3.93821 Alpha virt. eigenvalues -- 3.95401 3.96820 3.98138 3.99426 3.99864 Alpha virt. eigenvalues -- 4.00222 4.01570 4.01992 4.03017 4.04984 Alpha virt. eigenvalues -- 4.05796 4.07055 4.07691 4.08686 4.08726 Alpha virt. eigenvalues -- 4.09230 4.10264 4.11121 4.12076 4.13854 Alpha virt. eigenvalues -- 4.14888 4.15534 4.16963 4.18085 4.18651 Alpha virt. eigenvalues -- 4.19895 4.20764 4.22665 4.23609 4.25927 Alpha virt. eigenvalues -- 4.26595 4.27944 4.28294 4.31634 4.33275 Alpha virt. eigenvalues -- 4.40645 4.41067 4.42532 4.45039 4.53270 Alpha virt. eigenvalues -- 4.53858 4.54838 4.57607 4.58757 4.59107 Alpha virt. eigenvalues -- 4.66219 4.69535 4.70704 4.78667 4.80790 Alpha virt. eigenvalues -- 4.82406 4.83071 4.84321 4.85733 4.88315 Alpha virt. eigenvalues -- 4.89020 4.96484 5.02188 5.04040 5.04790 Alpha virt. eigenvalues -- 5.05176 5.08299 5.09236 5.09546 5.12155 Alpha virt. eigenvalues -- 5.12632 5.14861 5.15440 5.19633 5.21161 Alpha virt. eigenvalues -- 5.24538 5.27648 5.28485 5.30515 5.31178 Alpha virt. eigenvalues -- 5.34890 5.36726 5.41518 5.43650 5.47807 Alpha virt. eigenvalues -- 5.56217 5.56539 5.59840 5.67593 5.69911 Alpha virt. eigenvalues -- 5.76191 5.81306 5.96405 5.97737 6.37521 Alpha virt. eigenvalues -- 6.47735 6.52767 6.65204 6.78453 6.89304 Alpha virt. eigenvalues -- 7.02004 7.11889 7.21741 7.28493 7.51632 Alpha virt. eigenvalues -- 8.20640 8.27268 8.28846 8.29603 8.30924 Alpha virt. eigenvalues -- 8.32200 8.34296 8.35137 8.36762 8.40256 Alpha virt. eigenvalues -- 8.41451 8.44541 8.44869 8.45208 8.45544 Alpha virt. eigenvalues -- 8.50190 8.51097 8.52248 8.53443 8.53784 Alpha virt. eigenvalues -- 8.55043 8.55644 8.55760 8.57035 8.58455 Alpha virt. eigenvalues -- 8.58679 8.59173 8.61188 8.61286 8.62906 Alpha virt. eigenvalues -- 8.64467 8.68371 8.69140 8.72549 8.73821 Alpha virt. eigenvalues -- 8.74438 8.75504 8.77894 8.78214 8.79467 Alpha virt. eigenvalues -- 8.80222 8.81202 8.81596 8.82337 8.83596 Alpha virt. eigenvalues -- 8.85309 8.86655 8.91263 8.92240 8.96260 Alpha virt. eigenvalues -- 8.97577 9.00360 9.09375 9.18902 9.20209 Alpha virt. eigenvalues -- 9.21917 9.28035 9.28893 9.53697 9.58698 Alpha virt. eigenvalues -- 9.78069 9.80922 17.41649 17.84082 17.92572 Alpha virt. eigenvalues -- 23.78712 23.81053 23.95072 24.01127 24.05842 Alpha virt. eigenvalues -- 24.08285 24.09681 24.10252 24.11756 24.13569 Alpha virt. eigenvalues -- 24.14749 24.15153 24.16751 24.18943 24.22963 Alpha virt. eigenvalues -- 24.24524 24.25319 24.26755 24.28672 24.32540 Alpha virt. eigenvalues -- 24.32657 24.36433 35.68767 35.71227 35.81175 Alpha virt. eigenvalues -- 35.85849 35.95207 50.26082 66.95514 67.01087 Alpha virt. eigenvalues -- 189.55585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.202540 -0.006541 0.000022 -0.007066 -0.068614 -0.050992 2 F -0.006541 9.226946 -0.001276 -0.003475 -0.008518 0.000263 3 F 0.000022 -0.001276 9.367600 0.000014 -0.000007 -0.000002 4 O -0.007066 -0.003475 0.000014 8.474043 -0.034064 0.007894 5 N -0.068614 -0.008518 -0.000007 -0.034064 6.867193 -0.001394 6 N -0.050992 0.000263 -0.000002 0.007894 -0.001394 7.222100 7 N -0.015000 0.001413 -0.000004 0.056313 0.082655 0.002380 8 N -0.001444 0.000985 0.000130 -0.003231 0.091866 -0.000180 9 N 0.000058 0.000000 0.000000 -0.000000 -0.000000 0.000024 10 C -0.591204 -0.096623 0.000262 0.346524 -0.083104 -0.170432 11 C 0.476997 -0.097835 0.000716 -0.222151 -0.156492 -0.276986 12 C 1.054076 0.057898 0.002351 -0.095200 -1.003328 0.142934 13 C -0.218448 -0.034857 0.008305 -0.028305 0.154779 0.015885 14 C -0.124155 0.010334 -0.000518 0.091025 -0.024520 0.034136 15 C -2.298159 0.019289 0.000065 0.022569 -0.045794 0.049710 16 C -0.149541 0.285574 -0.023676 0.057339 0.213647 0.016358 17 C -0.064953 -0.001050 -0.082349 -0.141273 0.284399 0.008386 18 C 2.505655 0.003555 -0.000001 -0.080903 -0.036868 0.133004 19 C -0.017455 -0.065666 -0.157023 0.016322 0.038414 0.004026 20 C 0.011787 -0.007026 -0.135832 0.041206 -0.040025 0.000637 21 C 0.015468 -0.018899 -0.001451 -0.032967 0.247025 0.009964 22 C -2.708846 -0.004208 -0.000001 0.020447 0.011999 -0.009530 23 C -0.014943 0.046319 0.371391 0.015625 0.074205 -0.000646 24 C 0.318920 0.000220 -0.000000 -0.017860 0.000688 -0.173275 25 C -0.000124 -0.002692 -0.000059 0.036542 -0.134127 0.000204 26 C -0.290411 0.000030 -0.000000 -0.002701 -0.001290 0.011832 27 C 0.276645 -0.000014 -0.000000 0.003575 0.001766 0.128122 28 C 0.017195 0.000003 0.000000 -0.000548 -0.000143 0.011044 29 C -0.008676 -0.000009 -0.000000 0.006874 0.000981 0.020228 30 C -0.048123 0.000001 -0.000000 0.000588 0.000184 0.024383 31 C -0.013723 -0.000000 -0.000000 0.000113 0.000028 0.000824 32 H -0.216931 0.024435 -0.000017 -0.009693 -0.024999 0.020533 33 H -0.082630 0.002561 0.000018 0.029117 0.036857 -0.041152 34 H -0.085689 -0.029550 -0.000306 0.016795 0.087555 0.005849 35 H 0.012675 -0.000684 0.000070 -0.015764 -0.001874 -0.021449 36 H -0.016013 0.001654 -0.001206 0.010203 0.010976 0.007394 37 H -0.008319 -0.001006 -0.000002 0.004439 -0.001349 0.014297 38 H 0.005094 0.000003 0.000112 0.060990 0.003771 -0.004062 39 H -0.003677 -0.001085 -0.005073 0.025999 -0.002714 0.003759 40 H 0.002101 -0.020563 -0.015775 0.000106 -0.003694 -0.000038 41 H 0.000320 0.000620 -0.014291 -0.000333 -0.003062 -0.000030 42 H 0.001068 0.007362 0.000003 -0.001134 -0.080257 0.000482 43 H -0.196270 -0.000098 -0.000000 -0.000203 -0.000717 0.008155 44 H -0.000061 -0.000069 -0.000030 0.001765 0.036394 -0.000104 45 H 0.009381 0.000002 -0.000000 0.000156 -0.000030 0.006709 46 H -0.008136 0.000004 -0.000000 0.004079 -0.000776 0.009100 47 H 0.000620 -0.000000 0.000000 -0.000005 0.000002 -0.000214 48 H 0.001292 -0.000000 0.000000 -0.000093 0.000011 -0.000527 7 8 9 10 11 12 1 S -0.015000 -0.001444 0.000058 -0.591204 0.476997 1.054076 2 F 0.001413 0.000985 0.000000 -0.096623 -0.097835 0.057898 3 F -0.000004 0.000130 0.000000 0.000262 0.000716 0.002351 4 O 0.056313 -0.003231 -0.000000 0.346524 -0.222151 -0.095200 5 N 0.082655 0.091866 -0.000000 -0.083104 -0.156492 -1.003328 6 N 0.002380 -0.000180 0.000024 -0.170432 -0.276986 0.142934 7 N 7.291294 -0.024240 -0.000000 -0.153502 -0.132983 -0.427071 8 N -0.024240 7.015266 0.000000 0.009981 0.006493 0.019022 9 N -0.000000 0.000000 7.059631 -0.000011 0.000023 0.000002 10 C -0.153502 0.009981 -0.000011 15.366282 -1.688877 -3.489600 11 C -0.132983 0.006493 0.000023 -1.688877 9.480271 0.759956 12 C -0.427071 0.019022 0.000002 -3.489600 0.759956 16.134667 13 C 0.173211 -0.018676 -0.000001 2.374200 -1.757999 -2.615706 14 C -0.029216 0.001025 0.000001 0.035392 -0.678745 -0.142638 15 C -0.026721 0.004151 0.000007 -1.859394 0.787387 -0.033545 16 C 0.123197 0.010205 -0.000000 -0.719871 -0.828005 -1.048371 17 C 0.197924 0.010893 0.000000 -1.373305 -0.204662 -2.114329 18 C -0.024881 -0.000879 -0.001945 -0.747494 0.649792 0.663829 19 C 0.005021 -0.000897 0.000000 -0.978188 0.173382 -0.009090 20 C -0.001886 0.004847 0.000000 -0.137831 0.417425 0.358944 21 C -0.059599 0.091772 -0.000000 -0.121790 -0.064748 -0.438581 22 C 0.021194 0.000398 0.000117 0.462096 -0.607309 -0.579495 23 C 0.049190 -0.000842 -0.000000 -0.668320 -0.246946 -0.479498 24 C -0.004999 -0.000062 0.041885 -0.071143 0.095342 0.004971 25 C 0.377988 0.250359 -0.000000 0.038815 0.002641 -0.200670 26 C 0.000422 -0.000010 0.000645 -0.028851 -0.008236 0.012796 27 C -0.000020 -0.000036 -0.015366 0.032698 -0.030844 0.049207 28 C -0.000383 -0.000004 -0.036705 -0.011022 0.005404 0.007874 29 C 0.002238 0.000015 -0.006839 0.062774 -0.036465 -0.034460 30 C 0.000441 0.000000 0.651388 0.017050 -0.015446 -0.004610 31 C 0.000070 0.000000 -0.354782 0.004162 -0.006024 -0.001745 32 H 0.009421 0.001264 0.000000 -0.583231 0.360048 0.154843 33 H 0.026551 0.013284 0.000000 0.265074 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-0.000098 -0.000069 0.000002 0.000004 -0.000000 -0.000000 3 F -0.000000 -0.000030 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000203 0.001765 0.000156 0.004079 -0.000005 -0.000093 5 N -0.000717 0.036394 -0.000030 -0.000776 0.000002 0.000011 6 N 0.008155 -0.000104 0.006709 0.009100 -0.000214 -0.000527 7 N 0.000062 -0.066735 0.000040 -0.001262 -0.000005 -0.000007 8 N -0.000005 -0.024380 -0.000001 -0.000035 -0.000000 0.000001 9 N -0.000002 -0.000000 -0.000258 -0.000726 -0.003176 -0.002389 10 C 0.008090 0.017544 -0.002043 0.032712 -0.000036 -0.002214 11 C -0.004123 0.001339 -0.003186 -0.011708 0.000137 0.000582 12 C -0.013643 -0.013767 0.003749 -0.013735 -0.000132 0.000803 13 C 0.006068 0.003739 -0.000488 0.009311 0.000014 -0.000433 14 C -0.007553 0.000549 0.000184 0.001451 0.000043 0.000472 15 C -0.013785 0.000693 -0.009852 -0.035160 0.001150 0.006215 16 C 0.002489 0.001557 -0.000080 -0.000401 0.000006 -0.000011 17 C 0.000104 0.000975 -0.000062 -0.001767 -0.000004 0.000002 18 C -0.172442 -0.000645 -0.004901 -0.023198 -0.002458 -0.003149 19 C -0.000002 0.001898 0.000010 -0.000264 0.000000 0.000006 20 C -0.000023 -0.001709 -0.000005 -0.001262 -0.000000 0.000033 21 C -0.000752 -0.037762 0.000088 -0.000529 -0.000003 0.000013 22 C 0.533008 0.000003 -0.026021 0.005711 0.009650 -0.001721 23 C 0.000055 -0.000904 -0.000002 -0.000043 0.000000 -0.000002 24 C -0.061264 0.000070 -0.114514 -0.169657 0.050001 0.041392 25 C 0.000101 0.433812 0.000006 0.000224 0.000000 -0.000014 26 C 0.091417 -0.000061 0.409139 0.003032 -0.013131 -0.004627 27 C -0.019237 -0.000108 0.012163 0.415864 -0.007553 -0.026330 28 C -0.037147 0.000008 0.073866 -0.020686 0.353420 0.036921 29 C 0.014733 0.000053 -0.025389 0.144295 0.027085 0.358583 30 C 0.014891 0.000004 -0.003196 0.002186 -0.030163 -0.025654 31 C 0.001062 0.000001 0.032672 0.034231 -0.074988 -0.067408 32 H 0.010355 -0.000116 -0.000730 -0.001826 0.000027 0.000003 33 H -0.005273 -0.003825 -0.000499 -0.001659 0.000010 -0.000075 34 H 0.004489 0.003287 -0.000478 0.000156 0.000017 0.000007 35 H -0.000311 -0.000039 0.000150 -0.006863 -0.000020 0.000297 36 H -0.000162 -0.000015 -0.000024 0.000022 0.000001 -0.000005 37 H -0.001076 0.000026 0.000399 0.002220 -0.000007 -0.000035 38 H -0.000189 -0.006241 0.000071 -0.005700 -0.000011 0.000234 39 H 0.000043 -0.000508 -0.000001 0.000785 0.000000 -0.000032 40 H -0.000006 0.000003 0.000000 0.000002 -0.000000 0.000000 41 H 0.000002 0.000159 -0.000000 -0.000026 0.000000 0.000001 42 H -0.000122 0.000472 0.000015 -0.000033 -0.000001 0.000000 43 H 0.877575 0.000004 -0.047169 -0.000459 0.002240 -0.000418 44 H 0.000004 0.667402 -0.000001 0.000091 0.000000 -0.000004 45 H -0.047169 -0.000001 0.708809 -0.000884 -0.016874 0.002049 46 H -0.000459 0.000091 -0.000884 0.706245 0.001992 -0.018688 47 H 0.002240 0.000000 -0.016874 0.001992 0.638993 -0.000882 48 H -0.000418 -0.000004 0.002049 -0.018688 -0.000882 0.638317 Mulliken charges: 1 1 S -0.595774 2 F -0.287726 3 F -0.312157 4 O -0.653694 5 N 0.512365 6 N -0.169601 7 N -0.492382 8 N -0.452590 9 N -0.331583 10 C 0.553871 11 C 0.078655 12 C -0.430331 13 C 0.369570 14 C -0.458339 15 C 1.186617 16 C 0.094425 17 C 0.050837 18 C -0.022676 19 C 0.008630 20 C -0.323734 21 C 0.349550 22 C 0.481090 23 C -0.361828 24 C 1.043562 25 C 0.275731 26 C -0.277607 27 C -0.036054 28 C -0.545047 29 C -0.568041 30 C 1.007928 31 C -0.812340 32 H 0.060665 33 H 0.135413 34 H 0.070163 35 H 0.050539 36 H 0.027418 37 H 0.039837 38 H 0.523787 39 H 0.024742 40 H 0.064795 41 H 0.063428 42 H -0.015392 43 H 0.007510 44 H -0.014766 45 H -0.002973 46 H -0.048230 47 H 0.064253 48 H 0.067484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.595774 2 F -0.287726 3 F -0.312157 4 O -0.129907 5 N 0.512365 6 N -0.169601 7 N -0.492382 8 N -0.452590 9 N -0.331583 10 C 0.553871 11 C 0.139319 12 C -0.224755 13 C 0.369570 14 C -0.340545 15 C 1.186617 16 C 0.094425 17 C 0.075579 18 C -0.022676 19 C 0.073426 20 C -0.260306 21 C 0.334159 22 C 0.488600 23 C -0.361828 24 C 1.043562 25 C 0.260965 26 C -0.280580 27 C -0.084285 28 C -0.480794 29 C -0.500557 30 C 1.007928 31 C -0.812340 Electronic spatial extent (au): = 17471.3306 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6209 Y= -3.7597 Z= 6.0023 Tot= 9.0420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.5214 YY= -194.4166 ZZ= -167.5538 XY= -4.8837 XZ= 27.6776 YZ= -6.4614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6908 YY= 14.4140 ZZ= 41.2768 XY= -4.8837 XZ= 27.6776 YZ= -6.4614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -662.9101 YYY= 1.5554 ZZZ= -29.1783 XYY= 13.9875 XXY= -145.3824 XXZ= 252.6199 XZZ= -27.9152 YZZ= 13.3573 YYZ= -36.2906 XYZ= 30.4394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27093.1558 YYYY= -3091.0275 ZZZZ= -1973.7604 XXXY= -733.4923 XXXZ= 1801.5976 YYYX= 391.9589 YYYZ= -0.3754 ZZZX= 71.1173 ZZZY= 122.6002 XXYY= -4034.5991 XXZZ= -3496.4457 YYZZ= -837.8584 XXYZ= 83.8011 YYXZ= 72.6617 ZZXY= -54.6729 N-N= 3.090251960481D+03 E-N=-1.038731523149D+04 KE= 1.788390896378D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\04-Jul-2023\0\\# APF/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf=(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,0.751642,-1.7 13786,2.562424\F,0,-3.569248,-1.143965,1.731349\F,0,-7.010173,-1.11239 1,-1.438999\O,0,-0.873668,0.291273,-1.258016\N,0,-2.131468,2.040654,0. 731697\N,0,1.550472,-1.017446,0.22947\N,0,-1.824197,2.743506,-0.380957 \N,0,-3.485739,3.761323,0.752652\N,0,8.661938,0.927545,-1.67101\C,0,-1 .561457,-0.209438,-0.138601\C,0,-0.886586,-1.561872,0.255932\C,0,-1.43 8701,0.801549,1.026237\C,0,-3.038261,-0.457414,-0.476343\C,0,-0.805191 ,-2.51304,-0.941187\C,0,0.478583,-1.382896,0.865903\C,0,-3.968997,-0.9 08063,0.461429\C,0,-3.519366,-0.241664,-1.770111\C,0,2.652344,-0.96815 6,1.054877\C,0,-5.304112,-1.13561,0.170108\C,0,-4.850932,-0.455908,-2. 113845\C,0,-3.122962,2.659228,1.391461\C,0,2.404349,-1.315413,2.360718 \C,0,-5.722299,-0.89986,-1.131293\C,0,3.949165,-0.565486,0.491103\C,0, -2.666644,3.762965,-0.324932\C,0,5.113452,-0.519668,1.274031\C,0,4.034 992,-0.21544,-0.865047\C,0,6.325588,-0.136963,0.72416\C,0,5.242177,0.1 68881,-1.426838\C,0,6.397475,0.210531,-0.633512\C,0,7.645521,0.605703, -1.20535\H,0,-1.526743,-2.01192,1.020654\H,0,-0.380797,1.026752,1.1834 21\H,0,-1.859963,0.400827,1.948007\H,0,-0.152248,-2.099655,-1.711251\H ,0,-1.796757,-2.67739,-1.370577\H,0,-0.403616,-3.479053,-0.624247\H,0, -1.072805,1.246463,-1.314447\H,0,-2.815691,0.097144,-2.521984\H,0,-5.9 88983,-1.48402,0.93392\H,0,-5.210752,-0.284924,-3.122155\H,0,-3.536291 ,2.282149,2.316579\H,0,3.087457,-1.360521,3.196789\H,0,-2.681038,4.529 538,-1.087682\H,0,5.079863,-0.785902,2.325185\H,0,3.137086,-0.249188,- 1.471472\H,0,7.218663,-0.105712,1.339036\H,0,5.296509,0.437547,-2.4765 05\\Version=ES64L-G16RevA.03\HF=-1794.6063963\RMSD=6.180e-09\PG=C01 [X (C22H17F2N5O1S1)]\\@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 1 days 2 hours 43 minutes 42.7 seconds. Elapsed time: 0 days 6 hours 41 minutes 17.2 seconds. File lengths (MBytes): RWF= 5040 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 4 02:40:51 2023.