Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-22335.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= 22337. 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 1-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_acetonitrile_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=acet onitrile) ---------------------------------------------------------------------- 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=2,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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 0.76184 -1.63289 2.62716 F -3.56265 -1.01832 1.75136 F -6.95361 -0.90627 -1.48091 O -0.76991 0.27573 -1.20348 N -2.13896 1.98619 0.7641 N 1.55637 -1.06836 0.25762 N -1.8554 2.69673 -0.34923 N -3.72659 3.48614 0.63157 N 8.61374 0.92771 -1.74598 C -1.49786 -0.2161 -0.10169 C -0.87306 -1.58247 0.30514 C -1.38198 0.79375 1.06819 C -2.97175 -0.41864 -0.46633 C -0.80226 -2.53617 -0.88878 C 0.48935 -1.40586 0.91431 C -3.93434 -0.80354 0.46769 C -3.41778 -0.2081 -1.77218 C 2.65596 -0.96414 1.07794 C -5.27449 -0.97406 0.15875 C -4.75232 -0.36804 -2.13423 C -3.26111 2.45887 1.32535 C 2.41191 -1.23356 2.40233 C -5.66033 -0.74863 -1.15609 C 3.94311 -0.57211 0.49157 C -2.83629 3.58467 -0.38329 C 5.13962 -0.64501 1.22176 C 3.98299 -0.10933 -0.83297 C 6.34254 -0.25881 0.65249 C 5.18052 0.27803 -1.41409 C 6.36795 0.20625 -0.67134 C 7.60568 0.60371 -1.26363 H -1.53102 -2.00884 1.06924 H -0.33149 1.06379 1.19875 H -1.7656 0.38349 2.00093 H -0.13381 -2.13517 -1.65209 H -1.79401 -2.6748 -1.32729 H -0.42444 -3.51119 -0.5703 H -0.98548 1.22538 -1.27793 H -2.68637 0.08334 -2.51777 H -5.98871 -1.26968 0.91851 H -5.08876 -0.20264 -3.15199 H -3.68722 2.03599 2.22405 H 3.09521 -1.2092 3.23989 H -2.90075 4.32811 -1.1657 H 5.13724 -1.01738 2.24116 H 3.05755 -0.05603 -1.39628 H 7.26416 -0.31953 1.22226 H 5.20419 0.6378 -2.4378 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761839 -1.632891 2.627163 2 9 0 -3.562647 -1.018317 1.751363 3 9 0 -6.953607 -0.906267 -1.480910 4 8 0 -0.769907 0.275732 -1.203475 5 7 0 -2.138957 1.986193 0.764098 6 7 0 1.556369 -1.068363 0.257616 7 7 0 -1.855397 2.696729 -0.349227 8 7 0 -3.726586 3.486140 0.631568 9 7 0 8.613737 0.927714 -1.745978 10 6 0 -1.497856 -0.216099 -0.101693 11 6 0 -0.873056 -1.582468 0.305144 12 6 0 -1.381978 0.793749 1.068194 13 6 0 -2.971750 -0.418644 -0.466331 14 6 0 -0.802264 -2.536170 -0.888782 15 6 0 0.489351 -1.405861 0.914314 16 6 0 -3.934342 -0.803537 0.467692 17 6 0 -3.417775 -0.208099 -1.772176 18 6 0 2.655961 -0.964139 1.077936 19 6 0 -5.274485 -0.974062 0.158747 20 6 0 -4.752323 -0.368035 -2.134231 21 6 0 -3.261110 2.458871 1.325353 22 6 0 2.411911 -1.233560 2.402325 23 6 0 -5.660333 -0.748625 -1.156086 24 6 0 3.943107 -0.572113 0.491568 25 6 0 -2.836287 3.584668 -0.383288 26 6 0 5.139616 -0.645010 1.221763 27 6 0 3.982990 -0.109329 -0.832965 28 6 0 6.342536 -0.258809 0.652486 29 6 0 5.180524 0.278031 -1.414093 30 6 0 6.367946 0.206248 -0.671341 31 6 0 7.605684 0.603705 -1.263627 32 1 0 -1.531015 -2.008840 1.069242 33 1 0 -0.331490 1.063793 1.198754 34 1 0 -1.765602 0.383490 2.000927 35 1 0 -0.133805 -2.135174 -1.652087 36 1 0 -1.794014 -2.674801 -1.327285 37 1 0 -0.424441 -3.511188 -0.570302 38 1 0 -0.985483 1.225375 -1.277934 39 1 0 -2.686368 0.083342 -2.517770 40 1 0 -5.988712 -1.269678 0.918509 41 1 0 -5.088760 -0.202641 -3.151987 42 1 0 -3.687224 2.035991 2.224052 43 1 0 3.095208 -1.209198 3.239885 44 1 0 -2.900749 4.328108 -1.165700 45 1 0 5.137242 -1.017376 2.241163 46 1 0 3.057546 -0.056027 -1.396278 47 1 0 7.264159 -0.319534 1.222260 48 1 0 5.204191 0.637797 -2.437796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454874 0.000000 3 F 8.771109 4.686017 0.000000 4 O 4.545644 4.266735 6.301765 0.000000 5 N 4.998339 3.468237 6.048739 2.944710 0.000000 6 N 2.562171 5.332739 8.687257 3.058257 4.821024 7 N 5.869790 4.596602 6.344607 2.787338 1.350837 8 N 7.094564 4.644454 5.845466 4.734559 2.188143 9 N 9.345232 12.817284 15.677243 9.421898 11.092398 10 C 3.815780 2.888033 5.669549 1.409160 2.451672 11 C 2.840281 3.105433 6.373409 2.395721 3.814248 12 C 3.593733 2.916440 6.358540 2.409036 1.444789 13 C 4.998379 2.372116 4.137914 2.423562 2.826790 14 C 3.952746 4.110226 6.391105 2.829642 4.997052 15 C 1.749184 4.155662 7.834814 2.983038 4.293786 16 C 5.235003 1.353550 3.594936 3.737816 3.330744 17 C 6.233249 3.618393 3.615852 2.751130 3.589287 18 C 2.536736 6.255200 9.944588 4.298684 5.638634 19 C 6.554719 2.338541 2.347876 4.869174 4.354434 20 C 7.394371 4.115342 2.358426 4.140094 4.557673 21 C 5.883990 3.516141 5.730079 4.167392 1.340768 22 C 1.712529 6.013770 10.143942 5.040210 5.810421 23 C 7.505944 3.595314 1.342728 4.996781 4.854526 24 C 3.975737 7.623813 11.078840 5.079814 6.603840 25 C 7.016570 5.125603 6.190767 3.986438 2.087555 26 C 4.702764 8.726352 12.394303 6.453837 7.753084 27 C 4.966844 8.027556 10.984721 4.782842 6.664837 28 C 6.077140 9.994850 13.481765 7.370018 8.774293 29 C 6.285551 9.388486 12.191971 5.954158 7.825416 30 C 6.759512 10.294937 13.392418 7.157998 8.808864 31 C 8.184059 11.681299 14.638995 8.382226 10.048929 32 H 2.797434 2.360922 6.092901 3.311163 4.052529 33 H 3.241578 3.883418 7.410410 2.565922 2.075255 34 H 3.293315 2.292753 6.379816 3.357263 2.058591 35 H 4.400733 4.958609 6.931754 2.533446 5.181144 36 H 4.822408 3.917917 5.456438 3.125663 5.120326 37 H 3.893461 4.631724 7.088359 3.854999 5.911124 38 H 5.145153 4.566461 6.340631 0.976647 2.465612 39 H 6.426968 4.495221 4.501526 2.331782 3.832905 40 H 6.972902 2.577328 2.611571 5.841835 5.044319 41 H 8.347077 5.199730 2.601008 4.762146 5.369176 42 H 5.780775 3.093178 5.749164 4.832928 2.128632 43 H 2.449399 6.824893 11.106591 6.073515 6.613360 44 H 7.958258 6.126306 6.627496 4.578610 3.128740 45 H 4.435314 8.713666 12.651277 6.959315 8.009134 46 H 4.893347 7.393281 10.047550 3.846639 5.986780 47 H 6.780769 10.862227 14.484345 8.413367 9.692517 48 H 7.109453 9.856430 12.292755 6.111014 8.123553 6 7 8 9 10 6 N 0.000000 7 N 5.117062 0.000000 8 N 6.985195 2.255322 0.000000 9 N 7.602970 10.709019 12.825047 0.000000 10 C 3.191198 2.945110 4.383091 10.308069 0.000000 11 C 2.483680 4.439000 5.825802 10.025336 1.556552 12 C 3.571888 2.419616 3.596776 10.385174 1.549792 13 C 4.631425 3.311421 4.125833 11.733443 1.531780 14 C 3.005301 5.365020 6.865227 10.069476 2.546780 15 C 1.297569 4.891383 6.464189 8.861624 2.529189 16 C 5.501106 4.152256 4.297830 12.858921 2.570165 17 C 5.440792 3.592191 4.418229 12.085034 2.544930 18 C 1.375823 5.982566 7.793660 6.859205 4.382383 19 C 6.832220 5.042113 4.744782 14.146641 3.860734 20 C 6.783140 4.579432 4.853498 13.434332 3.840033 21 C 6.065439 2.199278 1.324117 12.360805 3.507277 22 C 2.314955 6.420913 7.943066 7.768022 4.753063 23 C 7.360813 5.196058 4.986815 14.384268 4.326840 24 C 2.448983 6.709315 8.678318 5.391742 5.484777 25 C 6.430932 1.323534 1.353615 11.832978 4.039372 26 C 3.734765 7.909832 9.799197 4.832232 6.781706 27 C 2.828003 6.495747 8.631907 4.832481 5.530446 28 C 4.870184 8.771815 10.743012 3.509818 7.876697 29 C 4.212112 7.515865 9.685727 3.509870 6.824025 30 C 5.063484 8.598234 10.693682 2.592091 7.897703 31 C 6.457879 9.732879 11.845697 1.163536 9.213936 32 H 3.327938 4.925409 5.933540 10.929996 2.141520 33 H 2.999307 2.717539 4.209055 9.418442 2.165570 34 H 4.022748 3.298842 3.917530 11.048355 2.202772 35 H 2.764370 5.292316 7.051406 9.268743 2.819079 36 H 4.039507 5.460192 6.747528 11.021556 2.763151 37 H 3.252146 6.374539 7.830150 10.137787 3.497060 38 H 3.752354 1.945284 4.033721 9.615232 1.929745 39 H 5.199039 3.496124 4.751780 11.357861 2.709180 40 H 7.576645 5.867183 5.274216 15.005317 4.724260 41 H 7.518817 5.168795 5.456914 13.820745 4.711588 42 H 6.403058 3.227062 2.154179 12.973167 3.908239 43 H 3.358837 7.255789 8.682534 7.738177 5.766162 44 H 7.142383 2.102567 2.149672 12.020099 4.873401 45 H 4.093862 8.330768 10.071738 5.636194 7.082058 46 H 2.452289 5.728088 7.917295 5.653432 4.738487 47 H 5.836964 9.733125 11.645967 3.491049 8.862080 48 H 4.845909 7.644547 9.863713 3.491084 7.148703 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520749 2.520325 0.000000 14 C 1.529712 3.905660 3.060891 0.000000 15 C 1.502808 2.892030 3.854867 2.489382 0.000000 16 C 3.163009 3.070258 1.395394 3.827787 4.486795 17 C 3.560863 3.635364 1.395886 3.611260 4.890552 18 C 3.665174 4.404000 5.861182 4.277684 2.217226 19 C 4.445691 4.370796 2.449857 4.851624 5.829163 20 C 4.740687 4.792128 2.440265 4.674924 6.151899 21 C 4.803754 2.523866 3.402051 5.991557 5.401024 22 C 3.912916 4.503719 6.154436 4.781119 2.437232 23 C 5.074299 5.062673 2.795197 5.183397 6.522049 24 C 4.924530 5.527622 6.982576 5.318029 3.578027 25 C 5.570234 3.465695 4.006464 6.469732 6.135880 26 C 6.153962 6.680180 8.288254 6.583071 4.722116 27 C 5.200636 5.763058 6.971263 5.365755 4.115761 28 C 7.344215 7.806972 9.382602 7.655720 5.970264 29 C 6.562245 7.035208 8.236697 6.632453 5.501279 30 C 7.522309 7.964450 9.362822 7.679847 6.298498 31 C 8.895472 9.287173 10.656594 8.982923 7.708695 32 H 1.094783 2.806549 2.638641 2.154765 2.114111 33 H 2.845089 1.092472 3.455590 4.187979 2.617991 34 H 2.745416 1.088793 2.861044 4.219343 3.076901 35 H 2.163961 4.187655 3.522275 1.090995 2.739824 36 H 2.169373 4.235438 2.686736 1.093193 3.442199 37 H 2.165092 4.704682 4.007920 1.093087 2.733405 38 H 3.225331 2.418228 2.703101 3.786057 3.728872 39 H 3.745913 3.881398 2.131158 3.614594 4.907353 40 H 5.161782 5.049964 3.426967 5.636448 6.479496 41 H 5.623863 5.704643 3.426534 5.379731 7.006987 42 H 4.969406 2.862400 3.711509 6.238380 5.568262 43 H 4.949662 5.364069 7.153250 5.830698 3.498206 44 H 6.419488 4.448443 4.798522 7.183219 6.978369 45 H 6.339651 6.867042 8.569992 6.883387 4.849159 46 H 4.546921 5.148312 6.111359 4.615928 3.708977 47 H 8.285552 8.718877 10.374729 8.627697 6.868257 48 H 7.027534 7.462835 8.476364 6.967856 6.135381 16 17 18 19 20 16 C 0.000000 17 C 2.374531 0.000000 18 C 6.620444 6.751667 0.000000 19 C 1.385824 2.786133 7.983544 0.000000 20 C 2.762021 1.392006 8.096668 2.428512 0.000000 21 C 3.439786 4.090472 6.840317 4.147249 4.709972 22 C 6.648507 7.243153 1.373373 8.011346 8.523833 23 C 2.370383 2.387635 8.613829 1.388700 1.387840 24 C 7.880884 7.709710 1.467739 9.232353 9.085536 25 C 4.602851 4.080713 7.279534 5.198137 4.728727 26 C 9.106617 9.076536 2.508201 10.473384 10.449396 27 C 8.053433 7.460777 2.478558 9.350513 8.835492 28 C 10.292964 10.057098 3.777477 11.649487 11.440001 29 C 9.369722 8.619472 3.758539 10.646538 9.979852 30 C 10.414135 9.856158 4.267155 11.731512 11.230772 31 C 11.753723 11.065003 5.695683 13.054166 12.426688 32 H 2.755104 3.856966 4.315350 3.989152 4.830249 33 H 4.123338 4.468701 3.612751 5.446803 5.718626 34 H 2.909171 4.161245 4.713622 4.189133 5.156047 35 H 4.550912 3.809527 4.075186 5.572602 4.968496 36 H 3.362228 2.986494 5.339825 4.149034 3.837176 37 H 4.552824 4.616811 4.323543 5.521906 5.572777 38 H 3.982394 2.866211 4.858416 5.029624 4.178670 39 H 3.355142 1.084345 6.524324 3.870426 2.149189 40 H 2.154289 3.869942 8.651540 1.083858 3.414797 41 H 3.846535 2.167048 8.857360 3.404489 1.084607 42 H 3.347953 4.591120 7.109877 3.980616 5.090030 43 H 7.567310 8.279004 2.219688 8.921909 9.548425 44 H 5.483618 4.605682 7.994924 5.958338 5.140052 45 H 9.245786 9.484205 2.740928 10.618022 10.833707 46 H 7.274590 6.488005 2.666022 8.525470 7.850858 47 H 11.234325 11.094268 4.655302 12.600677 12.476547 48 H 9.697014 8.688895 4.628180 10.915254 10.011794 21 22 23 24 25 21 C 0.000000 22 C 6.853983 0.000000 23 C 4.711883 8.835076 0.000000 24 C 7.860204 2.536349 9.745357 0.000000 25 C 2.089820 7.649741 5.229711 8.000274 0.000000 26 C 8.956395 3.029933 11.059105 1.403614 9.169591 27 C 7.983168 3.768194 9.669891 1.403619 7.768550 28 C 10.003427 4.411563 12.148239 2.425142 10.004796 29 C 9.139027 4.951280 10.892418 2.426003 8.733022 30 C 10.088598 5.212550 12.075854 2.799651 9.808904 31 C 11.323942 6.617403 13.335200 4.228206 10.894765 32 H 4.797839 4.233773 4.857108 5.688928 5.924602 33 H 3.247298 3.775270 6.101369 4.631250 3.889945 34 H 2.645780 4.497509 5.139781 5.981697 4.132601 35 H 6.304795 4.871533 5.719357 4.864116 6.452120 36 H 5.961833 5.803186 4.322949 6.375271 6.415482 37 H 6.876177 4.697765 5.948904 5.370401 7.496876 38 H 3.671116 5.579691 5.075997 5.536524 3.129238 39 H 4.554455 7.206526 3.375029 7.309971 4.103386 40 H 4.637608 8.530737 2.164087 9.965435 5.932717 41 H 5.520011 9.390061 2.146722 9.746108 5.204137 42 H 1.080768 6.922513 4.803392 8.247767 3.149717 43 H 7.584388 1.081201 9.807965 2.945854 8.443410 44 H 3.135164 8.478638 5.778288 8.578873 1.081215 45 H 9.135388 2.738638 11.322595 2.164555 9.573072 46 H 7.325121 4.028997 8.748646 2.148145 7.001291 47 H 10.886296 5.076643 13.148503 3.409852 10.947127 48 H 9.441341 5.892841 11.027367 3.411069 8.806494 26 27 28 29 30 26 C 0.000000 27 C 2.417984 0.000000 28 C 1.385729 2.792197 0.000000 29 C 2.793101 1.386306 2.430888 0.000000 30 C 2.411903 2.411167 1.403368 1.402428 0.000000 31 C 3.717250 3.717230 2.451726 2.451551 1.428555 32 H 6.810331 6.134394 8.076453 7.512755 8.386288 33 H 5.731801 4.911093 6.825709 6.150341 7.008215 34 H 7.024738 6.428073 8.244558 7.740940 8.563121 35 H 6.187776 4.660795 7.125643 5.841429 6.979748 36 H 7.661131 6.340329 8.715501 7.574360 8.680340 37 H 6.510392 5.573785 7.606915 6.818049 7.743776 38 H 6.874857 5.163832 7.721994 6.239843 7.448456 39 H 8.704058 6.881571 9.575422 7.946320 9.241483 40 H 11.149971 10.190629 12.375472 11.514698 12.545636 41 H 11.133061 9.363932 12.047892 10.426386 11.729318 42 H 9.279302 8.531116 10.408267 9.744921 10.622509 43 H 2.927581 4.311146 4.259461 5.312241 5.292635 44 H 9.750864 8.196793 10.477782 9.042776 10.155926 45 H 1.085283 3.406921 2.133554 3.878253 3.390364 46 H 3.396477 1.084716 3.876817 2.149174 3.398981 47 H 2.149330 3.877397 1.085228 3.413060 2.159947 48 H 3.878419 2.150584 3.413147 1.085338 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.785036 0.000000 33 H 8.323084 3.301016 0.000000 34 H 9.926067 2.578044 1.778474 0.000000 35 H 8.219005 3.061664 4.289495 4.727678 0.000000 36 H 9.955249 2.501203 4.743093 4.520060 1.775665 37 H 9.049638 2.483880 4.905981 4.855764 1.774301 38 H 8.613642 4.033235 2.566671 3.473944 3.486923 39 H 10.381232 4.310304 4.507692 4.621312 3.490959 40 H 13.895283 4.521078 6.125993 4.662537 6.452673 41 H 12.859433 5.808501 6.569963 6.159501 5.525935 42 H 11.905676 4.726889 3.641065 2.544244 6.711919 43 H 6.626661 5.172336 4.590748 5.262998 5.934252 44 H 11.147462 6.857700 4.779904 5.184216 7.047451 45 H 4.583084 6.842664 5.943476 7.047652 6.647616 46 H 4.597652 5.563017 4.412908 5.915821 3.817461 47 H 2.673695 8.957246 7.720624 9.090498 8.141762 48 H 2.673388 8.041580 6.636997 8.267100 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.983407 4.821881 0.000000 39 H 3.133832 4.672215 2.394670 0.000000 40 H 4.961195 6.180780 6.006825 4.954206 0.000000 41 H 4.505160 6.274349 4.731616 2.501101 4.303187 42 H 6.195789 7.016079 4.496711 5.224885 4.234234 43 H 6.849199 5.674911 6.556666 8.261227 9.376036 44 H 7.091665 8.242643 3.647985 4.460055 6.724184 45 H 7.970144 6.712358 7.409571 9.223226 11.207137 46 H 5.513653 4.974395 4.242886 5.854034 9.416261 47 H 9.700410 8.515545 8.757529 10.637816 13.290358 48 H 7.821855 7.237618 6.324760 7.910420 11.839946 41 42 43 44 45 41 H 0.000000 42 H 5.989789 0.000000 43 H 10.432953 7.587131 0.000000 44 H 5.409290 4.166865 9.274828 0.000000 45 H 11.589693 9.337802 2.281259 10.236709 0.000000 46 H 8.334645 7.935695 4.777576 7.401019 4.298872 47 H 13.105049 11.246549 4.716192 11.429273 2.459456 48 H 10.351872 10.136323 6.332082 8.995926 4.963541 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484801 4.307663 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): 0.2865703 0.0628041 0.0601881 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 3111.1769587565 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1226998423 Hartrees. ------------------------------------------------------------------------------ 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.23D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.36D-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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1444 408. Error on total polarization charges = 0.02058 SCF Done: E(RAPFD) = -1794.65902692 A.U. after 16 cycles NFock= 16 Conv=0.22D-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 0.13282598D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1444 408. 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 8 New state 8 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 -2.3343 -0.6550 1.1626 7.2296 0.7208 2 -0.5450 0.0288 -0.2771 0.3747 0.0420 3 0.7503 0.1482 -0.1429 0.6054 0.0712 4 0.4344 0.0005 0.1462 0.2101 0.0253 5 0.6531 0.0579 -0.0169 0.4301 0.0523 6 -0.6161 -0.1521 0.2328 0.4569 0.0578 7 -0.3189 0.0420 -0.2424 0.1622 0.0208 8 0.4397 0.3413 -0.7449 0.8648 0.1125 9 -0.4747 0.0420 -0.0156 0.2273 0.0300 10 0.8539 -0.0713 0.4383 0.9263 0.1233 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3490 0.0977 -0.1741 0.1616 0.7206 2 0.0912 -0.0049 0.0469 0.0105 0.0418 3 -0.1324 -0.0263 0.0251 0.0188 0.0712 4 -0.0786 -0.0002 -0.0274 0.0069 0.0256 5 -0.1194 -0.0101 0.0027 0.0144 0.0525 6 0.1171 0.0291 -0.0442 0.0165 0.0580 7 0.0615 -0.0081 0.0478 0.0061 0.0213 8 -0.0863 -0.0667 0.1457 0.0331 0.1132 9 0.0938 -0.0075 0.0024 0.0089 0.0298 10 -0.1704 0.0133 -0.0884 0.0370 0.1237 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1119 1.6301 1.1670 2 -0.1825 0.4342 0.3155 3 0.1116 -0.5192 -0.4607 4 0.2590 -0.6715 -0.4109 5 -0.0608 -0.5322 -0.3883 6 -0.0818 0.7064 0.4839 7 -0.0383 0.1626 0.0813 8 0.0941 -1.9721 -0.8373 9 -0.0002 -0.0018 0.1846 10 0.2528 0.8812 0.0491 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.2230 -0.2860 -0.5164 0.6058 -1.2381 0.2743 2 0.4134 -0.0409 0.2070 -0.0554 0.0687 -0.1498 3 -1.2956 0.0859 -0.0306 -0.1654 0.4231 0.0049 4 0.8081 0.0631 -0.4839 -0.0597 0.5253 0.2634 5 -0.6458 0.0380 -0.1840 -0.1076 0.4159 0.1777 6 1.4171 -0.0955 0.0411 0.2467 -0.5055 -0.0002 7 -0.2104 0.0567 -0.1271 0.0162 -0.4114 -0.0351 8 -1.0009 0.1312 0.0055 -0.4831 1.4004 -0.0885 9 1.2797 -0.0504 0.0628 0.0983 0.2239 -0.0059 10 -1.0412 -0.0395 -0.1407 0.1851 -0.3999 0.1026 <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 -66.8979 87.5769 -43.3418 -7.5543 90.34 2 21.8782 -27.1786 -11.4711 -5.5905 93.93 3 18.2299 -45.7190 -23.2234 -16.9042 97.54 4 25.7885 -61.5573 0.7572 -11.6705 97.45 5 15.8387 -28.5464 57.4854 14.9259 81.63 6 5.4795 -37.4309 -6.9262 -12.9592 95.42 7 -0.0213 -2.5762 3.3735 0.2587 89.17 8 58.6063 -94.4172 40.4862 1.5584 89.81 9 4.2428 -0.6594 -2.0350 0.5161 88.57 10 -6.5501 -85.9932 -34.0070 -42.1834 101.67 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) 1 184.7389 755.0728 -959.4302 -6.5395 2 -70.3342 -8.8523 61.8380 -5.7828 3 -59.2189 54.4168 -46.5423 -17.1148 4 -79.5473 0.2217 42.4969 -12.2762 5 28.0880 21.8028 -4.6317 15.0864 6 -35.6538 75.9906 -79.6644 -13.1092 7 -8.6275 -4.8342 13.9327 0.1570 8 -29.2616 475.9928 -441.0698 1.8871 9 -0.0726 0.0520 2.0356 0.6717 10 -152.6205 44.4600 -15.2245 -41.1283 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8146 -0.0640 -0.2024 1.0810 0.7207 2 -0.0497 -0.0001 -0.0130 0.0629 0.0419 3 -0.0993 -0.0039 -0.0036 0.1068 0.0712 4 -0.0341 -0.0000 -0.0040 0.0381 0.0254 5 -0.0780 -0.0006 -0.0000 0.0786 0.0524 6 -0.0721 -0.0044 -0.0103 0.0868 0.0579 7 -0.0196 -0.0003 -0.0116 0.0316 0.0210 8 -0.0380 -0.0227 -0.1086 0.1693 0.1128 9 -0.0445 -0.0003 -0.0000 0.0449 0.0299 10 -0.1455 -0.0009 -0.0387 0.1852 0.1235 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0695 eV 304.66 nm f=0.7208 =0.000 113 -> 114 0.69991 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50947397 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 4.5745 eV 271.03 nm f=0.0420 =0.000 110 -> 114 0.37495 113 -> 115 0.54621 113 -> 117 0.17870 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8035 eV 258.11 nm f=0.0712 =0.000 108 -> 114 -0.13037 109 -> 114 -0.13555 112 -> 114 0.66327 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9135 eV 252.33 nm f=0.0253 =0.000 107 -> 114 0.14216 109 -> 114 -0.18298 110 -> 114 0.38800 112 -> 114 -0.12977 113 -> 115 -0.35859 113 -> 117 0.30521 113 -> 118 0.12971 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9624 eV 249.85 nm f=0.0523 =0.000 106 -> 114 0.13202 108 -> 114 0.34437 109 -> 114 0.48593 112 -> 114 0.16552 113 -> 115 -0.17460 113 -> 117 0.15186 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1631 eV 240.13 nm f=0.0578 =0.000 107 -> 114 0.11865 108 -> 114 0.12282 111 -> 114 0.66364 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2235 eV 237.36 nm f=0.0208 =0.000 111 -> 115 0.10438 111 -> 117 -0.14335 111 -> 118 0.20652 112 -> 116 0.37863 113 -> 116 0.48289 113 -> 117 0.12941 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3093 eV 233.52 nm f=0.1125 =0.000 107 -> 114 -0.30090 109 -> 114 0.19895 110 -> 114 0.36141 111 -> 114 0.17650 113 -> 115 -0.12535 113 -> 116 0.16930 113 -> 117 -0.33597 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3912 eV 229.98 nm f=0.0300 =0.000 107 -> 114 0.20709 108 -> 114 0.14314 109 -> 114 -0.11016 111 -> 117 0.11944 111 -> 118 -0.16230 112 -> 116 -0.34013 113 -> 116 0.41272 113 -> 118 0.16973 113 -> 120 -0.11715 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4316 eV 228.26 nm f=0.1233 =0.000 107 -> 114 -0.12974 108 -> 114 -0.30376 108 -> 115 0.11536 109 -> 114 0.24018 109 -> 115 0.11778 110 -> 114 -0.12862 112 -> 115 -0.13108 112 -> 116 -0.17401 113 -> 116 0.19085 113 -> 117 0.32720 113 -> 120 0.20995 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99133 -24.76296 -24.75728 -19.17794 -14.45883 Alpha occ. eigenvalues -- -14.39670 -14.36377 -14.36341 -14.36153 -10.30865 Alpha occ. eigenvalues -- -10.30506 -10.29382 -10.27913 -10.27844 -10.26125 Alpha occ. eigenvalues -- -10.25838 -10.25527 -10.25443 -10.25338 -10.24302 Alpha occ. eigenvalues -- -10.24053 -10.23381 -10.23185 -10.23114 -10.23078 Alpha occ. eigenvalues -- -10.22527 -10.22448 -10.22381 -10.21991 -10.21880 Alpha occ. eigenvalues -- -10.19117 -8.02454 -5.97027 -5.96670 -5.96429 Alpha occ. eigenvalues -- -1.27284 -1.26895 -1.12773 -1.06760 -1.00361 Alpha occ. eigenvalues -- -0.94603 -0.94261 -0.90706 -0.90556 -0.88273 Alpha occ. eigenvalues -- -0.85171 -0.83090 -0.82438 -0.79764 -0.79051 Alpha occ. eigenvalues -- -0.78967 -0.76978 -0.75171 -0.69671 -0.68102 Alpha occ. eigenvalues -- -0.66451 -0.66257 -0.66148 -0.64968 -0.62934 Alpha occ. eigenvalues -- -0.62328 -0.60932 -0.59486 -0.58104 -0.56896 Alpha occ. eigenvalues -- -0.56425 -0.55880 -0.54589 -0.53787 -0.52115 Alpha occ. eigenvalues -- -0.51931 -0.50919 -0.50048 -0.49627 -0.49540 Alpha occ. eigenvalues -- -0.48469 -0.47724 -0.46984 -0.46818 -0.45935 Alpha occ. eigenvalues -- -0.45722 -0.45442 -0.45185 -0.44901 -0.44262 Alpha occ. eigenvalues -- -0.43254 -0.42340 -0.42076 -0.41422 -0.41035 Alpha occ. eigenvalues -- -0.39781 -0.39658 -0.38981 -0.38653 -0.38218 Alpha occ. eigenvalues -- -0.38187 -0.38010 -0.37554 -0.37245 -0.36468 Alpha occ. eigenvalues -- -0.35630 -0.34788 -0.32463 -0.31589 -0.31344 Alpha occ. eigenvalues -- -0.31067 -0.30037 -0.29470 -0.29092 -0.28858 Alpha occ. eigenvalues -- -0.28143 -0.26893 -0.24474 Alpha virt. eigenvalues -- -0.07694 -0.04337 -0.03234 -0.02813 -0.02046 Alpha virt. eigenvalues -- -0.01695 -0.00401 -0.00109 0.00754 0.01105 Alpha virt. eigenvalues -- 0.01485 0.01562 0.01653 0.01899 0.02133 Alpha virt. eigenvalues -- 0.02446 0.03030 0.03233 0.03340 0.03547 Alpha virt. eigenvalues -- 0.03962 0.04071 0.04759 0.05247 0.05261 Alpha virt. eigenvalues -- 0.05646 0.05849 0.06017 0.06288 0.06862 Alpha virt. eigenvalues -- 0.07140 0.07351 0.07555 0.08030 0.08141 Alpha virt. eigenvalues -- 0.08296 0.08609 0.09005 0.09240 0.09782 Alpha virt. eigenvalues -- 0.09912 0.10126 0.10191 0.10728 0.11004 Alpha virt. eigenvalues -- 0.11161 0.11426 0.11560 0.11868 0.11970 Alpha virt. eigenvalues -- 0.12149 0.12332 0.12568 0.12797 0.12825 Alpha virt. eigenvalues -- 0.12998 0.13121 0.13284 0.13460 0.13671 Alpha virt. eigenvalues -- 0.13765 0.13914 0.14091 0.14203 0.14620 Alpha virt. eigenvalues -- 0.14731 0.14803 0.15053 0.15196 0.15408 Alpha virt. eigenvalues -- 0.15684 0.15928 0.16091 0.16486 0.16733 Alpha virt. eigenvalues -- 0.16794 0.16985 0.17019 0.17450 0.17588 Alpha virt. eigenvalues -- 0.17673 0.18030 0.18254 0.18413 0.18601 Alpha virt. eigenvalues -- 0.18700 0.19050 0.19262 0.19402 0.19618 Alpha virt. eigenvalues -- 0.19869 0.20100 0.20219 0.20572 0.20731 Alpha virt. eigenvalues -- 0.21050 0.21157 0.21463 0.21808 0.21917 Alpha virt. eigenvalues -- 0.21957 0.22367 0.22729 0.22955 0.23349 Alpha virt. eigenvalues -- 0.23542 0.23725 0.23923 0.24243 0.24359 Alpha virt. eigenvalues -- 0.24490 0.24779 0.24873 0.25161 0.25260 Alpha virt. eigenvalues -- 0.25589 0.25823 0.25903 0.26363 0.26474 Alpha virt. eigenvalues -- 0.26679 0.26824 0.26959 0.27241 0.27484 Alpha virt. eigenvalues -- 0.27633 0.27743 0.28034 0.28199 0.28356 Alpha virt. eigenvalues -- 0.28616 0.28870 0.29034 0.29193 0.29265 Alpha virt. eigenvalues -- 0.29730 0.29878 0.30058 0.30359 0.30693 Alpha virt. eigenvalues -- 0.30830 0.30994 0.31162 0.31562 0.31875 Alpha virt. eigenvalues -- 0.32022 0.32126 0.32821 0.32943 0.33381 Alpha virt. eigenvalues -- 0.33489 0.33688 0.34325 0.34612 0.34935 Alpha virt. eigenvalues -- 0.35075 0.35414 0.35638 0.35879 0.36252 Alpha virt. eigenvalues -- 0.36287 0.36664 0.36710 0.37408 0.37520 Alpha virt. eigenvalues -- 0.37918 0.38245 0.38573 0.38707 0.39138 Alpha virt. eigenvalues -- 0.39523 0.39741 0.39932 0.40001 0.40352 Alpha virt. eigenvalues -- 0.40553 0.41168 0.41320 0.41707 0.41857 Alpha virt. eigenvalues -- 0.41954 0.42567 0.42602 0.43061 0.43473 Alpha virt. eigenvalues -- 0.43843 0.44106 0.44565 0.44719 0.44853 Alpha virt. eigenvalues -- 0.45389 0.45770 0.46255 0.46468 0.46577 Alpha virt. eigenvalues -- 0.46890 0.46950 0.47196 0.48093 0.48302 Alpha virt. eigenvalues -- 0.48439 0.48730 0.49217 0.49319 0.49630 Alpha virt. eigenvalues -- 0.50308 0.50481 0.50850 0.51064 0.51597 Alpha virt. eigenvalues -- 0.52309 0.52380 0.52760 0.53240 0.53657 Alpha virt. eigenvalues -- 0.54203 0.54271 0.54659 0.55098 0.55304 Alpha virt. eigenvalues -- 0.55869 0.56028 0.56167 0.56566 0.57192 Alpha virt. eigenvalues -- 0.57342 0.57663 0.57836 0.58586 0.58990 Alpha virt. eigenvalues -- 0.59222 0.59342 0.59606 0.60096 0.60275 Alpha virt. eigenvalues -- 0.60465 0.60864 0.61400 0.61709 0.61865 Alpha virt. eigenvalues -- 0.62138 0.62701 0.62947 0.63073 0.63313 Alpha virt. eigenvalues -- 0.63952 0.64184 0.64405 0.64647 0.64962 Alpha virt. eigenvalues -- 0.65542 0.65827 0.66295 0.66423 0.66771 Alpha virt. eigenvalues -- 0.66946 0.67936 0.68177 0.68424 0.68458 Alpha virt. eigenvalues -- 0.68930 0.69154 0.69648 0.69834 0.70166 Alpha virt. eigenvalues -- 0.70516 0.70620 0.70887 0.71604 0.71906 Alpha virt. eigenvalues -- 0.72263 0.72299 0.72745 0.72957 0.73524 Alpha virt. eigenvalues -- 0.73910 0.74175 0.74399 0.74634 0.75146 Alpha virt. eigenvalues -- 0.75458 0.75559 0.76074 0.76410 0.76703 Alpha virt. eigenvalues -- 0.76874 0.77122 0.77296 0.77677 0.77854 Alpha virt. eigenvalues -- 0.78373 0.78507 0.78849 0.79378 0.79585 Alpha virt. eigenvalues -- 0.80063 0.80335 0.80876 0.81562 0.81750 Alpha virt. eigenvalues -- 0.81891 0.82099 0.82786 0.83068 0.83265 Alpha virt. eigenvalues -- 0.83724 0.83946 0.84152 0.84657 0.84975 Alpha virt. eigenvalues -- 0.85330 0.85759 0.85974 0.86595 0.86828 Alpha virt. eigenvalues -- 0.86991 0.87635 0.87959 0.88211 0.88587 Alpha virt. eigenvalues -- 0.89061 0.89165 0.89481 0.89812 0.90006 Alpha virt. eigenvalues -- 0.90184 0.90663 0.90848 0.91240 0.91474 Alpha virt. eigenvalues -- 0.91734 0.91920 0.92389 0.92688 0.92829 Alpha virt. eigenvalues -- 0.93634 0.93902 0.94195 0.94240 0.94692 Alpha virt. eigenvalues -- 0.95307 0.95454 0.96177 0.96194 0.96491 Alpha virt. eigenvalues -- 0.96660 0.97390 0.97751 0.97960 0.98190 Alpha virt. eigenvalues -- 0.98580 0.99044 0.99286 0.99721 1.00522 Alpha virt. eigenvalues -- 1.01130 1.01412 1.01704 1.02184 1.02477 Alpha virt. eigenvalues -- 1.02802 1.03417 1.03626 1.04237 1.04698 Alpha virt. eigenvalues -- 1.05082 1.05645 1.05830 1.06147 1.06744 Alpha virt. eigenvalues -- 1.07275 1.07525 1.08294 1.08473 1.09082 Alpha virt. eigenvalues -- 1.09801 1.10006 1.10579 1.11127 1.11473 Alpha virt. eigenvalues -- 1.11991 1.12350 1.12561 1.12973 1.13682 Alpha virt. eigenvalues -- 1.14069 1.14601 1.15179 1.15604 1.16027 Alpha virt. eigenvalues -- 1.16775 1.17431 1.18475 1.18843 1.19195 Alpha virt. eigenvalues -- 1.19554 1.20438 1.20609 1.20973 1.21377 Alpha virt. eigenvalues -- 1.21744 1.22083 1.22451 1.23087 1.23331 Alpha virt. eigenvalues -- 1.23972 1.24721 1.24901 1.25333 1.26140 Alpha virt. eigenvalues -- 1.26713 1.27554 1.28094 1.28319 1.28944 Alpha virt. eigenvalues -- 1.29147 1.29641 1.30130 1.30520 1.31597 Alpha virt. eigenvalues -- 1.31721 1.32324 1.32484 1.33392 1.33752 Alpha virt. eigenvalues -- 1.34470 1.34629 1.35482 1.36045 1.36532 Alpha virt. eigenvalues -- 1.37031 1.37669 1.38332 1.38875 1.39778 Alpha virt. eigenvalues -- 1.40697 1.41734 1.42065 1.42786 1.43102 Alpha virt. eigenvalues -- 1.43618 1.43753 1.44052 1.44334 1.44776 Alpha virt. eigenvalues -- 1.45081 1.45534 1.45615 1.46713 1.47239 Alpha virt. eigenvalues -- 1.47703 1.48181 1.48958 1.49972 1.50748 Alpha virt. eigenvalues -- 1.51241 1.51886 1.52686 1.53320 1.53654 Alpha virt. eigenvalues -- 1.54076 1.55050 1.55553 1.56050 1.56597 Alpha virt. eigenvalues -- 1.56877 1.58214 1.58967 1.59364 1.60740 Alpha virt. eigenvalues -- 1.61257 1.62011 1.62248 1.62828 1.64365 Alpha virt. eigenvalues -- 1.64669 1.65301 1.65960 1.66815 1.67415 Alpha virt. eigenvalues -- 1.68508 1.68782 1.69849 1.71308 1.71486 Alpha virt. eigenvalues -- 1.72909 1.73606 1.73971 1.74692 1.75049 Alpha virt. eigenvalues -- 1.76159 1.76964 1.77381 1.78109 1.79555 Alpha virt. eigenvalues -- 1.79779 1.80118 1.81008 1.81440 1.82014 Alpha virt. eigenvalues -- 1.84227 1.84528 1.85229 1.86571 1.87539 Alpha virt. eigenvalues -- 1.88158 1.89554 1.89972 1.90402 1.91856 Alpha virt. eigenvalues -- 1.92162 1.92985 1.93356 1.94279 1.96043 Alpha virt. eigenvalues -- 1.96276 1.96920 1.97909 1.98520 1.98971 Alpha virt. eigenvalues -- 1.99699 2.01199 2.01481 2.02073 2.03428 Alpha virt. eigenvalues -- 2.04304 2.04585 2.04922 2.05560 2.07747 Alpha virt. eigenvalues -- 2.08226 2.09133 2.09894 2.10510 2.11095 Alpha virt. eigenvalues -- 2.12294 2.13247 2.13528 2.15561 2.16850 Alpha virt. eigenvalues -- 2.17700 2.17930 2.19635 2.20001 2.21008 Alpha virt. eigenvalues -- 2.23516 2.24385 2.25085 2.26054 2.27900 Alpha virt. eigenvalues -- 2.28374 2.29490 2.30553 2.30867 2.31599 Alpha virt. eigenvalues -- 2.33152 2.34764 2.35314 2.36154 2.37010 Alpha virt. eigenvalues -- 2.38407 2.39627 2.40327 2.41928 2.42718 Alpha virt. eigenvalues -- 2.43542 2.45513 2.46688 2.47461 2.47987 Alpha virt. eigenvalues -- 2.48603 2.49816 2.51008 2.51524 2.53456 Alpha virt. eigenvalues -- 2.53989 2.54767 2.56431 2.57256 2.57628 Alpha virt. eigenvalues -- 2.58126 2.58912 2.60441 2.62750 2.63849 Alpha virt. eigenvalues -- 2.64559 2.66015 2.67448 2.67691 2.68582 Alpha virt. eigenvalues -- 2.70861 2.72170 2.72918 2.76668 2.76873 Alpha virt. eigenvalues -- 2.79720 2.80301 2.80949 2.82503 2.83899 Alpha virt. eigenvalues -- 2.85072 2.85383 2.88540 2.88827 2.89639 Alpha virt. eigenvalues -- 2.90917 2.91097 2.91703 2.91982 2.92345 Alpha virt. eigenvalues -- 2.92555 2.95066 2.95391 2.96175 2.96469 Alpha virt. eigenvalues -- 2.97380 2.97848 2.99586 3.00244 3.01455 Alpha virt. eigenvalues -- 3.01938 3.03701 3.03896 3.04703 3.06065 Alpha virt. eigenvalues -- 3.07773 3.09208 3.10769 3.11453 3.12066 Alpha virt. eigenvalues -- 3.13911 3.14224 3.15059 3.15487 3.16208 Alpha virt. eigenvalues -- 3.16379 3.17501 3.18225 3.19390 3.20142 Alpha virt. eigenvalues -- 3.20749 3.21576 3.23196 3.24090 3.24517 Alpha virt. eigenvalues -- 3.24924 3.26261 3.27219 3.27398 3.28242 Alpha virt. eigenvalues -- 3.29625 3.30249 3.32439 3.32976 3.33140 Alpha virt. eigenvalues -- 3.34180 3.34583 3.35652 3.36134 3.36360 Alpha virt. eigenvalues -- 3.37277 3.38047 3.39087 3.39373 3.40199 Alpha virt. eigenvalues -- 3.40948 3.41051 3.41933 3.42372 3.42728 Alpha virt. eigenvalues -- 3.43232 3.44343 3.44439 3.45316 3.46039 Alpha virt. eigenvalues -- 3.46311 3.46744 3.46889 3.47528 3.47780 Alpha virt. eigenvalues -- 3.49282 3.49544 3.50368 3.50706 3.50914 Alpha virt. eigenvalues -- 3.51344 3.51557 3.52540 3.53277 3.54428 Alpha virt. eigenvalues -- 3.55300 3.55683 3.56886 3.57652 3.58094 Alpha virt. eigenvalues -- 3.58760 3.59308 3.60169 3.60714 3.60985 Alpha virt. eigenvalues -- 3.61061 3.61693 3.62017 3.62733 3.63617 Alpha virt. eigenvalues -- 3.64197 3.64740 3.65694 3.66204 3.66482 Alpha virt. eigenvalues -- 3.66901 3.67949 3.68100 3.68704 3.69046 Alpha virt. eigenvalues -- 3.69253 3.70090 3.70585 3.71176 3.72101 Alpha virt. eigenvalues -- 3.72449 3.73142 3.74057 3.74659 3.75259 Alpha virt. eigenvalues -- 3.76299 3.76797 3.77130 3.77993 3.78372 Alpha virt. eigenvalues -- 3.79121 3.79613 3.79895 3.81547 3.82466 Alpha virt. eigenvalues -- 3.84151 3.84594 3.85368 3.85650 3.86292 Alpha virt. eigenvalues -- 3.86475 3.87823 3.88261 3.89186 3.89796 Alpha virt. eigenvalues -- 3.90894 3.91468 3.92657 3.93307 3.94118 Alpha virt. eigenvalues -- 3.95712 3.96987 3.98469 3.99769 4.00606 Alpha virt. eigenvalues -- 4.01338 4.01753 4.02354 4.03525 4.05872 Alpha virt. eigenvalues -- 4.06286 4.07133 4.08453 4.08708 4.08861 Alpha virt. eigenvalues -- 4.09378 4.10841 4.11474 4.12746 4.14276 Alpha virt. eigenvalues -- 4.15179 4.15259 4.17036 4.18179 4.18867 Alpha virt. eigenvalues -- 4.20359 4.22045 4.22488 4.23926 4.25843 Alpha virt. eigenvalues -- 4.27181 4.27473 4.28605 4.32733 4.33270 Alpha virt. eigenvalues -- 4.40990 4.41284 4.42699 4.44802 4.53165 Alpha virt. eigenvalues -- 4.54437 4.54930 4.57831 4.58459 4.58845 Alpha virt. eigenvalues -- 4.66739 4.69495 4.71156 4.77306 4.80810 Alpha virt. eigenvalues -- 4.82390 4.83207 4.84356 4.85609 4.88157 Alpha virt. eigenvalues -- 4.88831 4.97486 5.03172 5.04196 5.04985 Alpha virt. eigenvalues -- 5.06354 5.09254 5.09717 5.10781 5.12642 Alpha virt. eigenvalues -- 5.13477 5.16297 5.16751 5.19643 5.21119 Alpha virt. eigenvalues -- 5.24520 5.27346 5.28442 5.30786 5.32457 Alpha virt. eigenvalues -- 5.34478 5.37897 5.42121 5.43211 5.47923 Alpha virt. eigenvalues -- 5.56123 5.56830 5.60803 5.67906 5.69778 Alpha virt. eigenvalues -- 5.76146 5.81171 5.95913 5.96631 6.37811 Alpha virt. eigenvalues -- 6.49260 6.52700 6.65387 6.78325 6.89252 Alpha virt. eigenvalues -- 7.02196 7.11805 7.21349 7.28412 7.51480 Alpha virt. eigenvalues -- 8.20843 8.27594 8.29134 8.30391 8.32424 Alpha virt. eigenvalues -- 8.32745 8.34483 8.36879 8.37148 8.40613 Alpha virt. eigenvalues -- 8.41676 8.44619 8.44923 8.45324 8.46086 Alpha virt. eigenvalues -- 8.50250 8.50780 8.52718 8.53277 8.53885 Alpha virt. eigenvalues -- 8.55435 8.55562 8.56071 8.56890 8.58242 Alpha virt. eigenvalues -- 8.58629 8.59132 8.61064 8.62015 8.62459 Alpha virt. eigenvalues -- 8.64502 8.67792 8.69223 8.71782 8.73657 Alpha virt. eigenvalues -- 8.74738 8.75845 8.77596 8.78513 8.79201 Alpha virt. eigenvalues -- 8.79481 8.80929 8.81460 8.82818 8.83618 Alpha virt. eigenvalues -- 8.85587 8.86701 8.91104 8.93054 8.96948 Alpha virt. eigenvalues -- 8.98135 8.99988 9.09366 9.19021 9.20124 Alpha virt. eigenvalues -- 9.22611 9.27976 9.28926 9.53697 9.58645 Alpha virt. eigenvalues -- 9.78065 9.81058 17.42275 17.83346 17.92446 Alpha virt. eigenvalues -- 23.78603 23.81888 23.94927 24.01949 24.06195 Alpha virt. eigenvalues -- 24.08345 24.09911 24.10455 24.11750 24.13392 Alpha virt. eigenvalues -- 24.14634 24.15427 24.16594 24.19356 24.23201 Alpha virt. eigenvalues -- 24.24766 24.24801 24.27097 24.27560 24.32439 Alpha virt. eigenvalues -- 24.32598 24.36793 35.69419 35.71764 35.82015 Alpha virt. eigenvalues -- 35.85440 35.95208 50.26228 66.95558 67.01506 Alpha virt. eigenvalues -- 189.55802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.573974 -0.005525 0.000021 -0.009095 -0.073730 -0.151595 2 F -0.005525 9.231526 -0.001156 -0.001868 -0.022439 0.000171 3 F 0.000021 -0.001156 9.361714 0.000031 0.000310 -0.000002 4 O -0.009095 -0.001868 0.000031 8.480003 0.029958 0.011781 5 N -0.073730 -0.022439 0.000310 0.029958 7.041546 -0.003111 6 N -0.151595 0.000171 -0.000002 0.011781 -0.003111 7.205733 7 N -0.012457 -0.003008 0.000007 0.036140 0.026324 -0.001365 8 N -0.000599 0.001873 0.000239 -0.003376 0.064493 -0.000456 9 N 0.000059 0.000000 0.000000 -0.000000 -0.000000 0.000025 10 C -0.580777 -0.115899 -0.000579 0.249138 -0.266866 -0.158110 11 C 0.489590 -0.104223 0.001020 -0.200617 -0.096694 -0.284075 12 C 0.956476 0.151021 0.002290 -0.022876 -0.963668 0.009122 13 C -0.187215 -0.038985 0.013999 -0.130295 -0.064728 0.014475 14 C -0.131479 0.013523 -0.000748 0.066610 -0.044966 0.043218 15 C -2.247490 0.025646 0.000085 -0.002785 -0.081135 0.146187 16 C -0.161114 0.261250 -0.028125 0.048584 0.271804 0.030005 17 C -0.052159 -0.023081 -0.081575 -0.093672 0.345990 0.018881 18 C 2.840590 0.002485 -0.000002 -0.067053 -0.017607 0.077492 19 C -0.038299 -0.044890 -0.144980 0.028873 0.153508 0.006833 20 C 0.016522 -0.002692 -0.140381 0.064921 -0.026725 0.000871 21 C 0.009030 -0.036476 -0.003779 -0.043533 0.128513 0.008044 22 C -3.343530 -0.003679 -0.000001 0.028700 0.010775 0.177275 23 C -0.014657 0.031550 0.370828 0.016509 0.062654 -0.000035 24 C 0.345823 0.000133 0.000000 -0.026215 0.000279 -0.256634 25 C -0.001932 -0.000337 0.000164 0.033588 -0.123718 0.000968 26 C -0.313439 -0.000000 -0.000000 -0.001897 -0.000336 -0.037131 27 C 0.311844 0.000022 -0.000000 0.008787 0.004508 0.175682 28 C 0.018108 0.000001 0.000000 -0.000854 0.000012 -0.018942 29 C -0.003682 -0.000003 -0.000000 0.009938 0.002048 0.088268 30 C -0.053864 0.000000 -0.000000 0.001015 0.000364 0.022911 31 C -0.014275 -0.000000 -0.000000 0.000170 0.000033 0.000292 32 H -0.220806 0.028918 -0.000061 -0.009617 -0.028787 0.022408 33 H -0.083618 0.003219 -0.000032 0.013393 0.041129 -0.036101 34 H -0.075151 -0.045329 -0.000174 0.021568 0.104611 0.008055 35 H 0.015210 -0.000608 0.000050 -0.019290 -0.002891 -0.024019 36 H -0.021559 0.000915 -0.000965 0.011988 0.012873 0.007284 37 H -0.005822 -0.000776 -0.000006 0.004039 -0.002247 0.014601 38 H 0.004718 -0.000603 0.000107 0.058991 -0.019724 -0.010005 39 H -0.002854 -0.000958 -0.004824 0.031773 0.005016 0.004758 40 H 0.001614 -0.020767 -0.016258 -0.000088 -0.002681 -0.000007 41 H 0.000292 0.000581 -0.014629 -0.000953 -0.005004 -0.000038 42 H 0.001195 0.007226 -0.000111 -0.001598 -0.069505 0.000444 43 H -0.225299 -0.000096 0.000000 -0.000209 -0.000357 0.013182 44 H -0.000100 -0.000136 -0.000053 0.001020 0.039222 -0.000012 45 H 0.024111 0.000002 -0.000000 0.000260 -0.000101 0.003354 46 H -0.008924 0.000007 0.000000 0.007318 -0.001089 0.027357 47 H -0.000113 -0.000000 0.000000 -0.000012 0.000003 -0.000001 48 H 0.001540 -0.000000 0.000000 -0.000201 -0.000012 -0.000741 7 8 9 10 11 12 1 S -0.012457 -0.000599 0.000059 -0.580777 0.489590 0.956476 2 F -0.003008 0.001873 0.000000 -0.115899 -0.104223 0.151021 3 F 0.000007 0.000239 0.000000 -0.000579 0.001020 0.002290 4 O 0.036140 -0.003376 -0.000000 0.249138 -0.200617 -0.022876 5 N 0.026324 0.064493 -0.000000 -0.266866 -0.096694 -0.963668 6 N -0.001365 -0.000456 0.000025 -0.158110 -0.284075 0.009122 7 N 7.340226 -0.025124 -0.000000 -0.100158 -0.188086 -0.641653 8 N -0.025124 6.984712 0.000000 0.005010 -0.007785 0.088280 9 N -0.000000 0.000000 7.056979 -0.000014 0.000030 0.000001 10 C -0.100158 0.005010 -0.000014 15.915492 -1.612245 -3.440859 11 C -0.188086 -0.007785 0.000030 -1.612245 9.479298 0.751970 12 C -0.641653 0.088280 0.000001 -3.440859 0.751970 17.208285 13 C 0.301134 0.005619 -0.000002 2.850427 -1.605948 -2.348047 14 C -0.019853 -0.000228 0.000000 0.027342 -0.523482 -0.149676 15 C -0.059134 0.000916 0.000022 -2.231386 1.058236 0.478936 16 C 0.125851 0.028716 -0.000000 -0.440357 -0.893034 -1.056472 17 C 0.244916 0.005212 0.000000 -1.649025 -0.218827 -2.385722 18 C -0.030785 -0.001480 -0.002276 -1.024120 0.316900 0.391311 19 C -0.027919 -0.016691 0.000000 -1.355122 0.124731 -0.555807 20 C -0.004250 -0.001441 0.000000 -0.238166 0.363352 0.374655 21 C 0.011828 0.075573 -0.000000 0.028260 -0.054233 -1.003246 22 C 0.014968 0.000447 -0.000067 0.615151 -0.617117 -0.513401 23 C 0.067807 0.002996 -0.000000 -0.656121 -0.235708 -0.474414 24 C -0.007815 -0.000051 0.040089 -0.153946 0.065146 0.021487 25 C 0.349769 0.274391 -0.000000 0.040276 0.019880 -0.125428 26 C -0.000934 -0.000011 -0.003126 -0.059838 -0.082325 0.012162 27 C 0.004097 -0.000119 -0.007573 0.061421 -0.017634 -0.010331 28 C -0.000337 0.000000 -0.037311 -0.017491 -0.005494 0.005752 29 C 0.003601 -0.000009 -0.014274 0.113321 -0.023921 -0.055668 30 C 0.000457 -0.000002 0.646609 0.019757 -0.022254 -0.008099 31 C 0.000059 -0.000000 -0.340969 0.004892 -0.007900 -0.001800 32 H 0.001586 0.001806 0.000000 -0.552305 0.337669 0.167093 33 H 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-0.008924 -0.000113 0.001540 2 F -0.000096 -0.000136 0.000002 0.000007 -0.000000 -0.000000 3 F 0.000000 -0.000053 -0.000000 0.000000 0.000000 0.000000 4 O -0.000209 0.001020 0.000260 0.007318 -0.000012 -0.000201 5 N -0.000357 0.039222 -0.000101 -0.001089 0.000003 -0.000012 6 N 0.013182 -0.000012 0.003354 0.027357 -0.000001 -0.000741 7 N 0.000025 -0.071725 0.000020 -0.003185 -0.000002 0.000042 8 N 0.000006 -0.023071 -0.000001 -0.000086 0.000000 0.000002 9 N -0.000024 -0.000000 -0.000081 -0.000866 -0.003551 -0.002447 10 C 0.012215 0.017425 -0.006325 0.009885 0.000245 -0.001698 11 C -0.005614 0.002907 -0.003144 -0.009285 0.000263 0.000553 12 C -0.020692 -0.006647 0.006430 -0.008155 -0.000265 0.000885 13 C 0.007278 0.000225 -0.001235 0.005023 0.000047 -0.000355 14 C -0.005316 0.000408 -0.000017 0.001570 0.000020 0.000357 15 C 0.015298 0.000744 -0.022365 -0.081871 0.002892 0.009638 16 C 0.002692 0.000319 -0.000059 -0.000719 0.000002 -0.000013 17 C 0.000060 0.000693 -0.000152 -0.003407 0.000002 0.000011 18 C -0.234790 -0.000339 0.000278 -0.025556 0.001216 -0.000191 19 C 0.000143 0.004487 0.000017 -0.000090 -0.000000 0.000004 20 C -0.000060 -0.002116 -0.000008 -0.001329 0.000000 0.000037 21 C -0.000972 -0.035172 0.000089 -0.000866 -0.000003 0.000017 22 C 0.631591 0.000060 -0.049117 0.028009 0.007743 -0.004261 23 C 0.000055 -0.002340 -0.000003 -0.000171 0.000000 -0.000001 24 C -0.070678 0.000032 -0.079182 -0.235177 0.039959 0.056315 25 C 0.000113 0.426889 0.000007 0.000674 -0.000001 -0.000031 26 C 0.078035 -0.000031 0.402582 0.023401 -0.012271 -0.008077 27 C -0.025608 -0.000083 0.013886 0.410229 -0.003084 -0.015577 28 C -0.035884 0.000004 0.050665 -0.046325 0.371687 0.044919 29 C 0.011515 0.000089 -0.013749 0.214808 0.014436 0.340412 30 C 0.015324 0.000013 0.000171 0.022515 -0.044131 -0.033204 31 C 0.003349 0.000002 0.015812 0.047350 -0.058606 -0.077974 32 H 0.008302 -0.000132 -0.000049 -0.000871 -0.000008 -0.000010 33 H -0.004714 -0.003990 -0.000631 -0.003992 0.000048 0.000052 34 H 0.006099 0.003038 -0.000990 -0.000299 0.000040 0.000008 35 H -0.000050 -0.000058 -0.000132 -0.007128 0.000010 0.000370 36 H -0.000075 0.000001 -0.000034 -0.000230 0.000000 -0.000011 37 H -0.001063 0.000026 0.000627 0.002199 -0.000026 -0.000038 38 H -0.000288 -0.005694 0.000100 -0.009884 -0.000010 0.000456 39 H 0.000050 -0.000379 -0.000009 0.001377 0.000001 -0.000059 40 H -0.000004 0.000020 -0.000000 0.000004 0.000000 -0.000000 41 H 0.000002 0.000060 -0.000000 -0.000037 0.000000 0.000001 42 H -0.000109 0.000626 0.000014 -0.000027 -0.000000 0.000000 43 H 0.861787 0.000005 -0.040702 -0.000123 0.001854 -0.000440 44 H 0.000005 0.665277 -0.000000 0.000122 0.000000 -0.000006 45 H -0.040702 -0.000000 0.708930 -0.001145 -0.017478 0.001937 46 H -0.000123 0.000122 -0.001145 0.734401 0.001814 -0.022410 47 H 0.001854 0.000000 -0.017478 0.001814 0.640054 -0.000766 48 H -0.000440 -0.000006 0.001937 -0.022410 -0.000766 0.640538 Mulliken charges: 1 1 S -0.569560 2 F -0.286535 3 F -0.312424 4 O -0.628991 5 N 0.572148 6 N -0.157296 7 N -0.451931 8 N -0.454823 9 N -0.331238 10 C 0.436935 11 C 0.039220 12 C -0.418108 13 C 0.371404 14 C -0.405583 15 C 1.135302 16 C 0.192763 17 C 0.043089 18 C -0.061133 19 C -0.044009 20 C -0.340246 21 C 0.334232 22 C 0.438338 23 C -0.355514 24 C 1.061462 25 C 0.285072 26 C -0.288027 27 C -0.095295 28 C -0.446890 29 C -0.592385 30 C 1.054500 31 C -0.801482 32 H 0.057075 33 H 0.134414 34 H 0.084608 35 H 0.048360 36 H 0.023197 37 H 0.039580 38 H 0.492300 39 H 0.028060 40 H 0.058956 41 H 0.059798 42 H -0.012923 43 H 0.004186 44 H -0.011630 45 H 0.007419 46 H -0.064814 47 H 0.057990 48 H 0.070428 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.569560 2 F -0.286535 3 F -0.312424 4 O -0.136691 5 N 0.572148 6 N -0.157296 7 N -0.451931 8 N -0.454823 9 N -0.331238 10 C 0.436935 11 C 0.096295 12 C -0.199086 13 C 0.371404 14 C -0.294445 15 C 1.135302 16 C 0.192763 17 C 0.071149 18 C -0.061133 19 C 0.014947 20 C -0.280448 21 C 0.321309 22 C 0.442525 23 C -0.355514 24 C 1.061462 25 C 0.273442 26 C -0.280608 27 C -0.160109 28 C -0.388900 29 C -0.521957 30 C 1.054500 31 C -0.801482 Electronic spatial extent (au): = 17246.0346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4010 Y= -3.6083 Z= 6.0271 Tot= 8.8609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.8248 YY= -193.2329 ZZ= -167.8851 XY= -4.5438 XZ= 28.3227 YZ= -6.4406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1772 YY= 15.4147 ZZ= 40.7625 XY= -4.5438 XZ= 28.3227 YZ= -6.4406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -631.4889 YYY= 8.5903 ZZZ= -29.6423 XYY= 10.3732 XXY= -156.3423 XXZ= 260.3198 XZZ= -34.8294 YZZ= 14.0405 YYZ= -32.7547 XYZ= 26.3142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26788.8650 YYYY= -2806.0628 ZZZZ= -2011.7351 XXXY= -626.9359 XXXZ= 1855.5602 YYYX= 429.6778 YYYZ= 71.2456 ZZZX= 105.1685 ZZZY= 155.9203 XXYY= -3957.9201 XXZZ= -3536.8019 YYZZ= -802.8821 XXYZ= 90.6101 YYXZ= 71.6585 ZZXY= -30.7222 N-N= 3.111122699842D+03 E-N=-1.042921681820D+04 KE= 1.788432884583D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\01-Jul-2023\0\\# APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,0,0.7 61839,-1.632891,2.627163\F,0,-3.562647,-1.018317,1.751363\F,0,-6.95360 7,-0.906267,-1.48091\O,0,-0.769907,0.275732,-1.203475\N,0,-2.138957,1. 986193,0.764098\N,0,1.556369,-1.068363,0.257616\N,0,-1.855397,2.696729 ,-0.349227\N,0,-3.726586,3.48614,0.631568\N,0,8.613737,0.927714,-1.745 978\C,0,-1.497856,-0.216099,-0.101693\C,0,-0.873056,-1.582468,0.305144 \C,0,-1.381978,0.793749,1.068194\C,0,-2.97175,-0.418644,-0.466331\C,0, -0.802264,-2.53617,-0.888782\C,0,0.489351,-1.405861,0.914314\C,0,-3.93 4342,-0.803537,0.467692\C,0,-3.417775,-0.208099,-1.772176\C,0,2.655961 ,-0.964139,1.077936\C,0,-5.274485,-0.974062,0.158747\C,0,-4.752323,-0. 368035,-2.134231\C,0,-3.26111,2.458871,1.325353\C,0,2.411911,-1.23356, 2.402325\C,0,-5.660333,-0.748625,-1.156086\C,0,3.943107,-0.572113,0.49 1568\C,0,-2.836287,3.584668,-0.383288\C,0,5.139616,-0.64501,1.221763\C ,0,3.98299,-0.109329,-0.832965\C,0,6.342536,-0.258809,0.652486\C,0,5.1 80524,0.278031,-1.414093\C,0,6.367946,0.206248,-0.671341\C,0,7.605684, 0.603705,-1.263627\H,0,-1.531015,-2.00884,1.069242\H,0,-0.33149,1.0637 93,1.198754\H,0,-1.765602,0.38349,2.000927\H,0,-0.133805,-2.135174,-1. 652087\H,0,-1.794014,-2.674801,-1.327285\H,0,-0.424441,-3.511188,-0.57 0302\H,0,-0.985483,1.225375,-1.277934\H,0,-2.686368,0.083342,-2.51777\ H,0,-5.988712,-1.269678,0.918509\H,0,-5.08876,-0.202641,-3.151987\H,0, -3.687224,2.035991,2.224052\H,0,3.095208,-1.209198,3.239885\H,0,-2.900 749,4.328108,-1.1657\H,0,5.137242,-1.017376,2.241163\H,0,3.057546,-0.0 56027,-1.396278\H,0,7.264159,-0.319534,1.22226\H,0,5.204191,0.637797,- 2.437796\\Version=ES64L-G16RevA.03\HF=-1794.6590269\RMSD=2.249e-09\PG= C01 [X(C22H17F2N5O1S1)]\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 1 days 8 hours 45 minutes 35.1 seconds. Elapsed time: 0 days 8 hours 11 minutes 52.5 seconds. File lengths (MBytes): RWF= 5038 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 22:58:31 2023.