Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_toluene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-28340.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= 28342. 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 24-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=tolu ene) ---------------------------------------------------------------------- 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=13,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=13/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96317 7.93518 6.65251 F -2.03212 10.79258 2.89283 F 2.33153 9.5683 -0.07247 O 1.10768 8.41089 4.41765 N 1.1396 11.15386 5.06391 N 2.16959 10.87792 5.88838 N 2.736 12.51184 4.43312 N -0.47909 7.35569 6.48846 N 3.70706 4.24017 12.05573 C 3.09984 11.71672 5.47418 C 1.49756 12.12346 4.20061 C -0.08662 10.38739 5.13082 C -0.0468 9.16996 4.17186 C -1.32776 8.29885 4.35823 C -1.29396 7.06944 3.44052 C -1.4581 7.85305 5.79128 C -2.19513 7.25081 8.02818 C -0.87452 7.01411 7.76694 C 2.93599 4.71265 11.33315 C 0.10878 6.43132 8.69823 C -0.14078 6.38742 10.07564 C 0.78081 5.82236 10.94278 C 1.97572 5.29845 10.43628 C 2.24116 5.34613 9.06389 C 1.31041 5.91025 8.20408 C 0.04944 9.66849 2.73489 C 1.16445 9.37039 1.95291 C 1.24924 9.86802 0.66142 C 0.26243 10.66348 0.10131 C -0.85462 10.96766 0.87286 C -0.93885 10.46837 2.16151 H 4.07261 11.76136 5.94225 H 0.82991 12.50654 3.44079 H 1.00873 8.00912 5.29837 H -2.19673 8.91457 4.11103 H -2.75193 7.04316 8.92963 H -1.05343 6.81425 10.47792 H 0.58761 5.79136 12.00905 H 3.17027 4.94019 8.68003 H 1.50544 5.94561 7.13854 H 1.96143 8.76058 2.35834 H 0.37306 11.03214 -0.91128 H -1.65955 11.5854 0.49233 H -0.93027 11.03735 4.89135 H -0.17972 10.04505 6.16322 H -0.40104 6.47716 3.64988 H -2.17732 6.4484 3.60467 H -1.2742 7.37559 2.39215 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963165 7.935177 6.652510 2 9 0 -2.032123 10.792578 2.892832 3 9 0 2.331527 9.568304 -0.072466 4 8 0 1.107682 8.410889 4.417652 5 7 0 1.139599 11.153862 5.063909 6 7 0 2.169590 10.877917 5.888376 7 7 0 2.735997 12.511844 4.433119 8 7 0 -0.479090 7.355689 6.488460 9 7 0 3.707056 4.240167 12.055732 10 6 0 3.099835 11.716721 5.474180 11 6 0 1.497564 12.123464 4.200605 12 6 0 -0.086620 10.387388 5.130824 13 6 0 -0.046798 9.169962 4.171860 14 6 0 -1.327761 8.298846 4.358225 15 6 0 -1.293957 7.069435 3.440516 16 6 0 -1.458095 7.853052 5.791283 17 6 0 -2.195129 7.250807 8.028180 18 6 0 -0.874518 7.014106 7.766940 19 6 0 2.935994 4.712648 11.333153 20 6 0 0.108776 6.431316 8.698232 21 6 0 -0.140781 6.387424 10.075637 22 6 0 0.780812 5.822362 10.942780 23 6 0 1.975722 5.298450 10.436275 24 6 0 2.241156 5.346127 9.063890 25 6 0 1.310406 5.910253 8.204079 26 6 0 0.049443 9.668487 2.734891 27 6 0 1.164451 9.370394 1.952908 28 6 0 1.249238 9.868021 0.661421 29 6 0 0.262426 10.663478 0.101313 30 6 0 -0.854619 10.967657 0.872855 31 6 0 -0.938853 10.468368 2.161509 32 1 0 4.072609 11.761360 5.942249 33 1 0 0.829905 12.506539 3.440789 34 1 0 1.008735 8.009119 5.298371 35 1 0 -2.196732 8.914569 4.111027 36 1 0 -2.751927 7.043159 8.929632 37 1 0 -1.053429 6.814245 10.477924 38 1 0 0.587607 5.791358 12.009053 39 1 0 3.170268 4.940192 8.680030 40 1 0 1.505439 5.945607 7.138536 41 1 0 1.961428 8.760576 2.358344 42 1 0 0.373059 11.032137 -0.911279 43 1 0 -1.659547 11.585397 0.492328 44 1 0 -0.930271 11.037353 4.891353 45 1 0 -0.179719 10.045054 6.163222 46 1 0 -0.401036 6.477163 3.649880 47 1 0 -2.177315 6.448395 3.604671 48 1 0 -1.274200 7.375593 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813186 0.000000 3 F 8.713562 5.416021 0.000000 4 O 4.668264 4.225623 4.795682 0.000000 5 N 5.451262 3.860560 5.506091 2.818256 0.000000 6 N 5.965634 5.160907 6.105157 3.062173 1.347877 7 N 7.638850 5.297483 5.397066 4.412423 2.188721 8 N 2.556041 5.210821 7.472682 2.814167 4.367564 9 N 9.345574 12.642429 13.318195 9.082507 10.162510 10 C 7.242134 5.818453 5.997606 4.001681 2.080302 11 C 6.591790 3.992520 5.048116 3.739295 1.346685 12 C 4.074724 2.992953 5.795909 2.416924 1.447609 13 C 4.022874 2.865364 4.881538 1.403364 2.477731 14 C 2.840870 2.976945 5.884975 2.438743 3.838876 15 C 3.721918 3.834924 5.632897 2.919274 5.023957 16 C 1.735999 4.167894 7.189359 2.963318 4.262914 17 C 1.717763 6.240394 9.564616 5.028943 5.927997 18 C 2.540231 6.274857 8.846408 4.134955 5.338598 19 C 8.191043 11.527652 12.410919 8.052569 9.166226 20 C 3.985398 7.570120 9.576349 4.820777 6.047590 21 C 4.698850 8.635696 10.918530 6.137252 7.033898 22 C 6.073530 9.870021 11.737651 7.027419 7.944479 23 C 6.757352 10.156367 11.348651 6.831149 7.990449 24 C 6.293083 9.273980 10.065185 5.680234 7.137441 25 C 4.977057 7.951034 9.106329 4.542170 6.114350 26 C 5.237166 2.370958 3.619281 2.352256 2.969698 27 C 6.417423 3.622727 2.345927 2.645531 3.586043 28 C 7.574521 4.074473 1.341555 4.031444 4.587735 29 C 7.795271 3.615826 2.347506 4.941599 5.063326 30 C 6.859031 2.344670 3.606015 4.790957 4.645052 31 C 5.539313 1.354690 4.061545 3.675827 3.635078 32 H 8.040290 6.892404 6.634580 4.726610 3.121391 33 H 6.752768 3.380699 4.819860 4.219688 2.135454 34 H 4.197041 4.772953 5.746888 0.973075 3.156185 35 H 2.829446 2.244552 6.199525 3.356615 4.129591 36 H 2.454710 7.142774 10.642163 6.093048 6.854609 37 H 4.420110 8.620823 11.417246 6.629221 7.276895 38 H 6.774695 10.722904 12.777702 8.047471 8.791824 39 H 7.120377 9.736886 9.936251 5.870934 7.470585 40 H 4.915591 7.350747 8.112022 3.693107 5.618170 41 H 6.585800 4.512556 2.588095 2.256527 3.704498 42 H 8.827936 4.507056 2.584959 5.983988 6.025386 43 H 7.278143 2.555346 4.507364 5.757015 5.377806 44 H 4.105829 2.295230 6.118573 3.357969 2.080315 45 H 3.526834 3.832185 6.739247 2.715679 2.044149 46 H 4.207861 4.675080 5.556790 2.570019 5.122943 47 H 3.481006 4.404511 6.601880 3.911972 5.939084 48 H 4.616966 3.535663 4.887085 3.293607 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447662 6.414604 0.000000 9 N 9.190202 11.290165 7.630519 0.000000 10 C 1.319282 1.359561 5.732021 9.979199 0.000000 11 C 2.202630 1.318567 5.645628 11.345979 2.086793 12 C 2.430018 3.601010 3.344908 10.006730 3.469656 13 C 3.282669 4.356648 2.974071 10.027449 4.252448 14 C 4.606998 5.853981 2.479453 10.053550 5.703581 15 C 5.700238 6.844385 3.167951 10.355522 6.711070 16 C 4.724334 6.413997 1.300722 8.886790 5.983579 17 C 6.065102 8.057231 2.307927 7.753768 7.382679 18 C 5.265418 7.373961 1.381142 6.861435 6.570146 19 C 8.260963 10.415274 6.489955 1.157538 9.132987 20 C 5.649292 7.878217 2.466403 5.387166 6.875787 21 C 6.560145 8.810356 3.730929 4.830873 7.750897 22 C 7.282468 9.536645 4.876414 3.507835 8.368209 23 C 7.200793 9.415357 5.083658 2.596174 8.190251 24 C 6.378849 8.546134 4.250990 3.510431 7.362596 25 C 5.547825 7.735209 2.869657 4.834082 6.661042 26 C 3.987758 4.264532 4.440457 11.389595 4.582997 27 C 4.332533 4.299990 5.227953 11.612542 4.652990 28 C 5.402592 4.840037 6.576725 12.943876 5.477687 29 C 6.096996 5.319732 7.230972 14.001162 6.166677 30 C 5.857418 5.287014 6.687477 13.824787 6.113182 31 C 4.870286 4.779177 5.350015 12.580565 5.370584 32 H 2.098775 2.151100 6.358164 9.699312 1.080449 33 H 3.230766 2.148938 6.126420 12.281211 3.148186 34 H 3.150507 4.899656 2.014176 8.194380 4.260272 35 H 5.106709 6.113587 3.321534 10.946373 6.145231 36 H 6.940889 8.957815 3.350042 7.703748 8.247754 37 H 6.925694 9.130282 4.066798 5.637160 8.143791 38 H 8.114089 10.352550 5.836259 3.484155 9.172011 39 H 6.637113 8.692224 4.894427 3.489060 7.496918 40 H 5.131440 7.207567 2.519779 5.651058 6.214333 41 H 4.121600 4.356221 4.998769 10.840694 4.443332 42 H 7.034672 6.027902 8.306537 15.012987 6.976966 43 H 6.654333 5.975696 7.432194 14.712754 6.891140 44 H 3.260155 3.978143 4.038436 10.910310 4.128315 45 H 2.507679 4.192816 2.725452 9.139224 3.744960 46 H 5.566473 6.846299 2.972446 9.619715 6.560270 47 H 6.612984 7.848081 3.467476 10.531976 7.687564 48 H 6.029058 6.828492 4.172808 11.314971 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956351 2.519631 1.506444 2.483365 17 C 7.213120 4.762208 4.813490 3.913986 4.678853 18 C 6.667163 4.353036 4.272872 3.670875 4.347061 19 C 10.385688 8.933519 8.947000 8.926928 9.259625 20 C 7.386334 5.330580 5.292677 4.938316 5.478908 21 C 8.372713 6.360332 6.527322 6.144205 6.769031 22 C 9.256054 7.441151 7.598468 7.344074 7.883135 23 C 9.257053 7.635336 7.636890 7.540429 7.922615 24 C 8.374770 6.804547 6.617281 6.602954 6.862153 25 C 7.393702 5.607256 5.359710 5.239837 5.551391 26 C 3.205040 2.505160 1.524031 2.531367 3.009602 27 C 3.569664 3.563510 2.535951 3.625588 3.681190 28 C 4.204107 4.693594 3.806597 4.771750 4.692898 29 C 4.523419 5.049162 4.346903 5.122644 5.146819 30 C 4.235868 4.365413 3.842879 4.415226 4.688500 31 C 3.582371 3.090257 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178719 6.607733 7.554658 33 H 1.081589 2.861300 3.526446 4.816834 5.837199 34 H 4.286243 2.623745 1.931511 2.535159 3.104355 35 H 4.894165 2.767987 2.165905 1.093313 2.160812 36 H 8.138266 5.720024 5.871747 4.950026 5.679504 37 H 8.608142 6.503349 6.806552 6.303175 7.046140 38 H 10.094328 8.299886 8.557980 8.275947 8.865303 39 H 8.629171 7.271597 6.968792 7.084548 7.205240 40 H 6.840864 5.127863 4.648341 4.614638 4.772312 41 H 3.862397 3.811517 2.736678 3.877046 3.824733 42 H 5.346669 6.093769 5.429759 6.175058 6.117195 43 H 4.899815 5.042318 4.687669 5.084944 5.405495 44 H 2.747936 1.091580 2.187543 2.818092 4.240468 45 H 3.314352 1.091653 2.179215 2.761387 4.184371 46 H 5.982365 4.193079 2.765703 2.163123 1.091754 47 H 6.787215 4.713366 3.502532 2.171118 1.092227 48 H 5.787526 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721930 1.400518 22 C 5.972799 4.403586 3.774431 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456349 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763763 10.335503 6.785590 27 C 4.890112 7.258675 6.596397 10.621768 7.433171 28 C 6.140459 8.542986 7.946293 11.971169 8.814870 29 C 6.575291 8.973356 8.565769 12.989017 9.583414 30 C 5.852852 8.173776 7.947287 12.763688 9.096320 31 C 4.503859 6.807992 6.584597 11.500513 7.753971 32 H 6.773946 7.998796 7.095068 8.946400 7.191438 33 H 5.693392 7.603795 7.196350 11.290251 8.066540 34 H 2.520430 4.276873 3.260449 7.141403 3.854665 35 H 2.120298 4.255842 4.327321 9.806127 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737757 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650639 2.671213 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023583 2.683426 4.600162 2.149240 41 H 4.929686 7.190508 6.351823 9.893568 7.003710 42 H 7.640945 10.040317 9.644299 14.015373 10.657397 43 H 6.484590 8.710028 8.627453 13.633678 9.850298 44 H 3.350857 5.077153 4.945566 9.820727 6.065272 45 H 2.564655 3.917622 3.498757 8.054217 4.423642 46 H 2.756093 4.794456 4.178837 8.560489 5.074236 47 H 2.696592 4.495733 4.397930 9.428053 5.583088 48 H 3.437422 5.712135 5.401736 10.235160 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.407386 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790820 2.408246 1.387014 0.000000 26 C 8.042892 9.093790 9.061958 7.971363 6.754729 27 C 8.751027 9.672306 9.444914 8.241364 7.146399 28 C 10.132826 11.058622 10.814644 9.593379 8.518178 29 C 10.859758 11.884550 11.769892 10.607421 9.452313 30 C 10.304334 11.425939 11.472129 10.405694 9.165779 31 C 8.940047 10.082328 10.183052 9.164752 7.896090 32 H 7.982277 8.432849 8.146313 7.365737 6.854276 33 H 9.077831 10.047910 10.109712 9.213164 8.150509 34 H 5.174317 6.057492 5.889045 4.773837 3.597135 35 H 6.796320 8.068480 8.396097 7.547150 6.170819 36 H 2.925987 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150335 1.084079 2.154867 3.406823 3.874842 39 H 3.873660 3.407017 2.153993 1.084150 2.150961 40 H 3.395851 3.874603 3.393385 2.146542 1.083822 41 H 8.343126 9.149836 8.788600 7.530010 6.536114 42 H 11.939418 12.954796 12.814471 11.632906 10.497717 43 H 11.007515 12.181128 12.313528 11.296710 10.024918 44 H 7.008704 8.169682 8.492701 7.736800 6.502457 45 H 5.356003 6.449645 6.740561 6.029463 4.845838 46 H 6.431651 7.417002 7.286529 6.129594 4.898076 47 H 6.784142 7.936641 8.077184 7.109216 5.797271 48 H 7.829243 8.930220 8.921010 7.809516 6.527319 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386636 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791847 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384563 32 H 5.554559 5.485339 6.280390 7.059701 7.113810 33 H 3.026872 3.487279 3.855192 3.856294 3.435122 34 H 3.200808 3.615168 5.001466 5.883197 5.640056 35 H 2.739972 4.020299 4.968255 5.018361 4.062289 36 H 7.287993 8.332390 9.610020 10.006610 9.160410 37 H 8.325718 9.172175 10.535253 11.145498 10.466504 38 H 10.066371 10.689635 12.075831 12.870026 12.364829 39 H 8.212247 8.300853 9.605829 10.714753 10.652795 40 H 5.947424 6.223839 7.576542 8.563054 8.369565 41 H 2.149832 1.082326 2.147835 3.406146 3.874017 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409440 3.874854 3.382160 2.167212 1.083657 44 H 2.735683 3.975056 4.899992 4.950434 4.019814 45 H 3.456555 4.470873 5.687097 6.109393 5.412455 46 H 3.350326 3.701520 4.811674 5.527906 5.299259 47 H 4.010481 4.736433 5.665495 5.999398 5.443902 48 H 2.669619 3.181067 3.946564 4.291778 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409413 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886841 4.869228 0.000000 35 H 2.792342 7.124762 4.744681 3.536191 0.000000 36 H 7.799153 8.818173 8.532610 5.316175 5.198978 37 H 9.084520 8.445269 9.245022 5.701580 6.801168 38 H 11.008116 9.197406 10.888871 7.080188 8.937886 39 H 9.483497 7.405268 9.496134 5.052342 8.091733 40 H 7.155468 6.468728 7.561449 2.809093 5.629087 41 H 3.371487 5.128954 4.060083 3.180577 4.515075 42 H 3.388359 7.822358 4.617690 6.935595 6.025901 43 H 2.133851 7.911398 3.967278 6.558014 4.529555 44 H 2.788524 5.163078 2.713091 3.618786 2.592112 45 H 4.095020 4.590951 3.806559 2.511060 3.091576 46 H 4.293508 7.293229 6.157297 2.655535 3.062373 47 H 4.447099 8.529561 6.765452 3.931335 2.517695 48 H 3.119441 7.773448 5.643891 3.749567 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877226 10.190183 7.484674 5.566167 42 H 11.068921 12.228631 13.944417 11.701683 9.589296 43 H 9.644341 11.083474 13.086464 11.598462 9.273427 44 H 5.964873 7.004255 8.971403 8.267035 6.075228 45 H 4.825003 5.460600 7.270245 6.604268 4.538332 46 H 5.807135 6.867418 8.445325 6.357586 4.010975 47 H 5.388797 6.974136 8.871873 7.525330 5.128711 48 H 6.710650 8.108239 9.922746 8.076006 5.683257 41 42 43 44 45 41 H 0.000000 42 H 4.286413 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947204 4.492618 0.000000 45 H 4.550988 7.164388 6.059834 1.779224 0.000000 46 H 3.530337 6.492394 6.135800 4.755699 4.369864 47 H 4.901908 6.921626 6.028561 4.926378 4.844846 48 H 3.519746 5.195810 4.634682 4.446659 4.748144 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 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): 0.2367024 0.0722906 0.0649815 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 3127.0926146493 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.32D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.86D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2914 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3234 490. Error on total polarization charges = 0.01218 SCF Done: E(RM062X) = -1795.32251504 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0032 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 0.13128408D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2914 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3234 490. 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 8 New state 3 was old state 4 New state 4 was old state 7 New state 5 was old state 2 New state 6 was old state 14 New state 7 was old state 3 New state 8 was old state 9 New state 9 was old state 6 New state 10 was old state 30 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 8 New state 7 was old state 5 New state 8 was old state 10 New state 10 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 164 NMult 152 NNew 12 Iteration 9 Dimension 174 NMult 164 NNew 10 Iteration 10 Dimension 184 NMult 174 NNew 10 Iteration 11 Dimension 190 NMult 184 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.9004 1.0596 -1.4728 6.9036 0.7703 2 0.0438 -0.2473 0.7273 0.5921 0.0718 3 0.2198 -0.6755 1.1796 1.8960 0.2448 4 -0.0634 -0.1220 0.1639 0.0458 0.0060 5 -0.0323 -0.0548 0.2901 0.0882 0.0121 6 0.0754 0.1204 -0.0306 0.0211 0.0029 7 0.9112 -0.5218 -0.0852 1.1098 0.1598 8 0.0199 0.1816 -1.0679 1.1738 0.1706 9 -0.7483 0.0169 0.8989 1.3684 0.2024 10 0.1665 -0.1583 0.4513 0.2564 0.0386 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3306 -0.1841 0.2559 0.2087 0.8312 2 -0.0076 0.0473 -0.1373 0.0211 0.0775 3 -0.0429 0.1369 -0.2400 0.0782 0.2691 4 0.0145 0.0241 -0.0326 0.0019 0.0063 5 0.0073 0.0126 -0.0617 0.0040 0.0130 6 -0.0163 -0.0261 0.0069 0.0010 0.0032 7 -0.2045 0.1183 0.0195 0.0562 0.1734 8 -0.0043 -0.0395 0.2430 0.0606 0.1854 9 0.1725 -0.0033 -0.2074 0.0728 0.2188 10 -0.0382 0.0371 -0.1068 0.0142 0.0420 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0616 5.2179 -3.9800 2 -2.5768 -0.6137 -0.0848 3 -5.3239 -1.3176 0.4362 4 -1.1513 -1.0914 -0.7368 5 -0.3392 -0.1021 0.6174 6 0.3377 0.1371 -0.3210 7 -1.9198 -4.2395 2.2215 8 3.7045 -0.5492 0.1511 9 -2.0623 3.4163 -2.3160 10 -2.1501 -0.8495 0.5484 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0755 -4.4785 8.7105 3.7983 5.9004 -0.0605 2 -0.2037 1.3320 -3.8836 0.0639 -0.3264 -1.1501 3 -0.9619 4.2339 -3.7960 -0.2617 -0.6210 -2.5837 4 -0.7032 0.1954 -1.8237 0.9305 -0.5085 0.8513 5 0.1248 0.3428 -1.9100 0.2651 0.0371 -0.6699 6 -0.0776 -0.8257 -0.0420 -0.3211 -0.1705 0.0058 7 -0.5817 2.8594 1.1351 -2.1156 -3.5610 2.0312 8 0.2916 -0.9678 7.5939 -0.2319 0.3263 2.1686 9 0.1523 0.4375 -6.2032 1.9976 2.5148 -3.1673 10 -0.0630 0.9965 -1.1433 -0.7147 -0.3460 -1.6914 <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 1 167.2384 -12.9228 -48.0672 35.4161 89.65 2 -20.8159 94.8562 -65.2419 2.9328 89.66 3 -250.5202 314.1624 -269.7012 -68.6863 92.10 4 -36.8533 90.4335 -122.4974 -22.9724 104.64 5 -96.4318 -49.9101 2.7285 -47.8711 158.05 6 -21.0374 -9.4650 -7.6736 -12.7253 137.55 7 -127.9971 101.1854 -188.1948 -71.6688 93.08 8 24.2123 110.1822 3.6175 46.0040 87.36 9 100.4649 -11.9250 272.3356 120.2918 84.78 10 -1.4792 18.3685 -42.0626 -8.3911 91.63 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 8146.3762 -3909.6981 -4145.3417 30.4455 2 79.8611 -107.3371 43.6114 5.3785 3 827.5800 -629.3577 -363.8257 -55.2011 4 -51.5969 -94.1930 85.4017 -20.1294 5 -7.7405 -3.9543 -126.6811 -46.1253 6 -18.0109 -11.6686 -6.9484 -12.2093 7 1237.0351 -1564.4487 133.8359 -64.5259 8 -52.2006 70.5172 114.0753 44.1306 9 -1091.3683 -40.8007 1472.2813 113.3708 10 253.1007 -95.0720 -175.0188 -5.6633 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6283 -0.1951 -0.3769 1.2002 0.8002 2 -0.0003 -0.0117 -0.0999 0.1119 0.0746 3 -0.0094 -0.0925 -0.2831 0.3850 0.2566 4 -0.0009 -0.0029 -0.0053 0.0092 0.0061 5 -0.0002 -0.0007 -0.0179 0.0188 0.0126 6 -0.0012 -0.0031 -0.0002 0.0046 0.0031 7 -0.1863 -0.0617 -0.0017 0.2497 0.1665 8 -0.0001 -0.0072 -0.2595 0.2667 0.1778 9 -0.1291 -0.0001 -0.1865 0.3156 0.2104 10 -0.0064 -0.0059 -0.0482 0.0604 0.0403 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5541 eV 272.25 nm f=0.7703 =0.000 113 -> 114 0.68922 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.15515508 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 4.9514 eV 250.40 nm f=0.0718 =0.000 109 -> 114 0.45420 113 -> 115 0.41872 113 -> 116 -0.13766 113 -> 117 0.12767 113 -> 119 -0.16721 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2705 eV 235.24 nm f=0.2448 =0.000 109 -> 114 -0.21299 110 -> 124 -0.10498 112 -> 115 -0.16409 112 -> 116 -0.36277 112 -> 117 0.13105 113 -> 115 0.36443 113 -> 119 0.21678 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3162 eV 233.22 nm f=0.0060 =0.000 109 -> 114 -0.19599 110 -> 123 -0.11170 110 -> 124 0.12282 112 -> 115 0.18556 112 -> 116 0.37019 112 -> 117 -0.14256 113 -> 115 0.31502 113 -> 116 -0.12091 113 -> 119 0.22725 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6092 eV 221.04 nm f=0.0121 =0.000 105 -> 114 -0.16138 105 -> 115 -0.26944 105 -> 119 -0.15893 113 -> 118 0.28699 113 -> 122 -0.15962 113 -> 123 -0.14139 113 -> 124 -0.13891 113 -> 125 0.14336 113 -> 130 0.17700 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7011 eV 217.47 nm f=0.0029 =0.000 103 -> 115 -0.11153 105 -> 114 0.20268 105 -> 115 0.33664 105 -> 119 0.19766 107 -> 115 -0.11215 113 -> 117 0.11818 113 -> 118 0.24610 113 -> 122 -0.13036 113 -> 123 -0.11487 113 -> 124 -0.11510 113 -> 125 0.11613 113 -> 130 0.12846 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8785 eV 210.91 nm f=0.1598 =0.000 104 -> 114 0.10618 104 -> 115 0.10910 107 -> 114 0.13680 108 -> 114 0.22625 109 -> 114 -0.28924 110 -> 114 0.16250 112 -> 114 -0.16811 113 -> 115 0.10559 113 -> 117 0.34760 113 -> 119 -0.28695 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9311 eV 209.04 nm f=0.1706 =0.000 104 -> 115 -0.10362 107 -> 114 -0.18070 108 -> 114 -0.32539 109 -> 114 -0.14389 110 -> 114 -0.17744 111 -> 114 -0.11550 112 -> 114 0.26099 113 -> 116 0.10951 113 -> 117 0.32883 113 -> 119 -0.10373 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0373 eV 205.36 nm f=0.2024 =0.000 109 -> 114 0.24363 112 -> 114 -0.13596 113 -> 116 0.31952 113 -> 117 0.24192 113 -> 118 0.17268 113 -> 119 0.29769 113 -> 122 0.12481 113 -> 130 -0.13648 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1485 eV 201.65 nm f=0.0386 =0.000 110 -> 115 0.19534 110 -> 116 0.34833 110 -> 117 -0.12892 112 -> 115 -0.12324 112 -> 119 -0.10155 112 -> 121 -0.22629 112 -> 123 0.24182 112 -> 124 -0.26802 113 -> 117 -0.10531 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95706 -25.27748 -25.26517 -19.63538 -14.84378 Alpha occ. eigenvalues -- -14.78080 -14.77920 -14.76260 -14.74598 -10.64890 Alpha occ. eigenvalues -- -10.64429 -10.63860 -10.63722 -10.61294 -10.60826 Alpha occ. eigenvalues -- -10.60098 -10.60053 -10.59574 -10.59183 -10.58964 Alpha occ. eigenvalues -- -10.58785 -10.58367 -10.58273 -10.57844 -10.57734 Alpha occ. eigenvalues -- -10.57443 -10.57229 -10.57139 -10.56866 -10.56748 Alpha occ. eigenvalues -- -10.54339 -8.32180 -6.24236 -6.24029 -6.23838 Alpha occ. eigenvalues -- -1.39521 -1.38562 -1.20840 -1.17475 -1.10711 Alpha occ. eigenvalues -- -1.03111 -1.02090 -0.99910 -0.99732 -0.95781 Alpha occ. eigenvalues -- -0.93937 -0.92110 -0.91140 -0.88778 -0.87626 Alpha occ. eigenvalues -- -0.87062 -0.84764 -0.83634 -0.77699 -0.75892 Alpha occ. eigenvalues -- -0.74348 -0.73908 -0.72579 -0.71770 -0.70669 Alpha occ. eigenvalues -- -0.68734 -0.68531 -0.65525 -0.65113 -0.64386 Alpha occ. eigenvalues -- -0.63555 -0.62791 -0.61524 -0.60857 -0.59466 Alpha occ. eigenvalues -- -0.58947 -0.58078 -0.57961 -0.56456 -0.55554 Alpha occ. eigenvalues -- -0.55084 -0.54295 -0.54230 -0.53337 -0.52633 Alpha occ. eigenvalues -- -0.51749 -0.51630 -0.51534 -0.50811 -0.50332 Alpha occ. eigenvalues -- -0.49289 -0.48867 -0.48466 -0.48326 -0.47689 Alpha occ. eigenvalues -- -0.46460 -0.45820 -0.45549 -0.44972 -0.44453 Alpha occ. eigenvalues -- -0.44184 -0.43557 -0.42971 -0.42525 -0.42025 Alpha occ. eigenvalues -- -0.41224 -0.40979 -0.38420 -0.36879 -0.36479 Alpha occ. eigenvalues -- -0.36030 -0.35737 -0.35406 -0.33813 -0.33334 Alpha occ. eigenvalues -- -0.32454 -0.31260 -0.29437 Alpha virt. eigenvalues -- -0.05037 -0.01944 -0.01163 -0.01041 -0.00506 Alpha virt. eigenvalues -- -0.00146 0.00135 0.00438 0.00676 0.00958 Alpha virt. eigenvalues -- 0.01157 0.01672 0.02119 0.02403 0.02515 Alpha virt. eigenvalues -- 0.02669 0.02932 0.03475 0.03640 0.03999 Alpha virt. eigenvalues -- 0.04256 0.04455 0.04752 0.05134 0.05437 Alpha virt. eigenvalues -- 0.05449 0.05818 0.06109 0.06240 0.06642 Alpha virt. eigenvalues -- 0.06922 0.07314 0.07759 0.07975 0.08078 Alpha virt. eigenvalues -- 0.08224 0.08436 0.09039 0.09074 0.09538 Alpha virt. eigenvalues -- 0.09778 0.10193 0.10424 0.10504 0.10778 Alpha virt. eigenvalues -- 0.10935 0.11183 0.11329 0.11494 0.11836 Alpha virt. eigenvalues -- 0.12157 0.12388 0.12422 0.12633 0.12693 Alpha virt. eigenvalues -- 0.12968 0.13100 0.13395 0.13516 0.13601 Alpha virt. eigenvalues -- 0.13715 0.14026 0.14094 0.14436 0.14668 Alpha virt. eigenvalues -- 0.14814 0.14999 0.15090 0.15207 0.15590 Alpha virt. eigenvalues -- 0.15817 0.16066 0.16384 0.16554 0.16615 Alpha virt. eigenvalues -- 0.16782 0.17099 0.17195 0.17539 0.17804 Alpha virt. eigenvalues -- 0.18077 0.18302 0.18422 0.18767 0.18838 Alpha virt. eigenvalues -- 0.18999 0.19296 0.19420 0.19597 0.19853 Alpha virt. eigenvalues -- 0.20288 0.20410 0.20505 0.21224 0.21335 Alpha virt. eigenvalues -- 0.21444 0.21594 0.21691 0.22109 0.22279 Alpha virt. eigenvalues -- 0.22468 0.22503 0.23061 0.23355 0.23467 Alpha virt. eigenvalues -- 0.24021 0.24151 0.24271 0.24713 0.25061 Alpha virt. eigenvalues -- 0.25325 0.25578 0.25615 0.25774 0.26329 Alpha virt. eigenvalues -- 0.26526 0.26551 0.26730 0.26842 0.27049 Alpha virt. eigenvalues -- 0.27154 0.27509 0.27770 0.27856 0.28142 Alpha virt. eigenvalues -- 0.28213 0.28285 0.28506 0.28889 0.29125 Alpha virt. eigenvalues -- 0.29398 0.29629 0.29744 0.29819 0.30011 Alpha virt. eigenvalues -- 0.30448 0.30543 0.30734 0.30855 0.31100 Alpha virt. eigenvalues -- 0.31162 0.31500 0.32003 0.32177 0.32280 Alpha virt. eigenvalues -- 0.32435 0.33023 0.33215 0.33520 0.33674 Alpha virt. eigenvalues -- 0.34357 0.34469 0.34710 0.34944 0.35190 Alpha virt. eigenvalues -- 0.35513 0.35828 0.36107 0.36465 0.36698 Alpha virt. eigenvalues -- 0.36984 0.37230 0.37452 0.37854 0.38097 Alpha virt. eigenvalues -- 0.38386 0.38932 0.39218 0.39407 0.40028 Alpha virt. eigenvalues -- 0.40203 0.40485 0.40812 0.41500 0.41629 Alpha virt. eigenvalues -- 0.42077 0.42396 0.42478 0.42910 0.43236 Alpha virt. eigenvalues -- 0.43374 0.43710 0.44004 0.44296 0.44556 Alpha virt. eigenvalues -- 0.44841 0.45242 0.45802 0.46271 0.46706 Alpha virt. eigenvalues -- 0.47030 0.47151 0.47630 0.47859 0.48336 Alpha virt. eigenvalues -- 0.48660 0.48884 0.49280 0.49607 0.49961 Alpha virt. eigenvalues -- 0.50143 0.50423 0.50777 0.51122 0.51327 Alpha virt. eigenvalues -- 0.51730 0.51791 0.52322 0.52381 0.53131 Alpha virt. eigenvalues -- 0.53284 0.53681 0.53896 0.54338 0.54713 Alpha virt. eigenvalues -- 0.55231 0.55705 0.56009 0.56381 0.56752 Alpha virt. eigenvalues -- 0.57304 0.57366 0.58139 0.58231 0.58600 Alpha virt. eigenvalues -- 0.58854 0.59092 0.60001 0.60161 0.60524 Alpha virt. eigenvalues -- 0.61046 0.61284 0.61754 0.61819 0.61988 Alpha virt. eigenvalues -- 0.62354 0.62792 0.63182 0.63682 0.63922 Alpha virt. eigenvalues -- 0.64330 0.64581 0.64780 0.65683 0.65703 Alpha virt. eigenvalues -- 0.65905 0.66192 0.66470 0.66895 0.67110 Alpha virt. eigenvalues -- 0.67709 0.67906 0.68127 0.68484 0.68825 Alpha virt. eigenvalues -- 0.69018 0.69307 0.69666 0.70203 0.70309 Alpha virt. eigenvalues -- 0.70429 0.70705 0.71407 0.71523 0.71996 Alpha virt. eigenvalues -- 0.72405 0.72819 0.73181 0.73422 0.74073 Alpha virt. eigenvalues -- 0.74321 0.74976 0.75231 0.75466 0.75766 Alpha virt. eigenvalues -- 0.75881 0.76309 0.76465 0.76767 0.76893 Alpha virt. eigenvalues -- 0.77154 0.77629 0.78038 0.78433 0.78547 Alpha virt. eigenvalues -- 0.78560 0.78869 0.79595 0.79838 0.80034 Alpha virt. eigenvalues -- 0.80228 0.80803 0.81234 0.81819 0.81872 Alpha virt. eigenvalues -- 0.82123 0.82461 0.82722 0.83177 0.83392 Alpha virt. eigenvalues -- 0.83508 0.84131 0.84268 0.84662 0.85127 Alpha virt. eigenvalues -- 0.85212 0.85814 0.86157 0.86494 0.86670 Alpha virt. eigenvalues -- 0.87162 0.87391 0.87933 0.88208 0.88642 Alpha virt. eigenvalues -- 0.89311 0.89727 0.89990 0.90470 0.90526 Alpha virt. eigenvalues -- 0.90636 0.91429 0.91655 0.91707 0.91816 Alpha virt. eigenvalues -- 0.92257 0.92694 0.92904 0.93276 0.93559 Alpha virt. eigenvalues -- 0.93807 0.94008 0.94416 0.94735 0.95327 Alpha virt. eigenvalues -- 0.95393 0.95797 0.96296 0.96584 0.97102 Alpha virt. eigenvalues -- 0.97252 0.97818 0.97960 0.98061 0.98599 Alpha virt. eigenvalues -- 0.99168 0.99493 0.99899 1.00140 1.00294 Alpha virt. eigenvalues -- 1.00736 1.00892 1.01562 1.01743 1.02061 Alpha virt. eigenvalues -- 1.02553 1.03009 1.03201 1.03399 1.04016 Alpha virt. eigenvalues -- 1.04590 1.05042 1.05371 1.05593 1.06224 Alpha virt. eigenvalues -- 1.06901 1.07476 1.07700 1.07995 1.08351 Alpha virt. eigenvalues -- 1.08679 1.09283 1.09388 1.09662 1.10505 Alpha virt. eigenvalues -- 1.11412 1.11849 1.12546 1.12966 1.13251 Alpha virt. eigenvalues -- 1.13587 1.14149 1.14411 1.15095 1.15237 Alpha virt. eigenvalues -- 1.15613 1.16780 1.17346 1.18099 1.18303 Alpha virt. eigenvalues -- 1.18839 1.19469 1.19927 1.20205 1.21027 Alpha virt. eigenvalues -- 1.21062 1.21530 1.21856 1.22355 1.23071 Alpha virt. eigenvalues -- 1.24002 1.24155 1.24462 1.24830 1.25259 Alpha virt. eigenvalues -- 1.25922 1.26492 1.27235 1.27709 1.27990 Alpha virt. eigenvalues -- 1.28505 1.29096 1.29713 1.30024 1.30906 Alpha virt. eigenvalues -- 1.31641 1.32174 1.32440 1.33359 1.33805 Alpha virt. eigenvalues -- 1.34053 1.35149 1.36082 1.36387 1.36718 Alpha virt. eigenvalues -- 1.37449 1.37902 1.38272 1.38814 1.39192 Alpha virt. eigenvalues -- 1.39990 1.41182 1.41634 1.42204 1.42534 Alpha virt. eigenvalues -- 1.42774 1.43730 1.44038 1.44935 1.45325 Alpha virt. eigenvalues -- 1.45520 1.46658 1.47041 1.47292 1.47331 Alpha virt. eigenvalues -- 1.48436 1.48780 1.49361 1.50169 1.50369 Alpha virt. eigenvalues -- 1.50803 1.51453 1.51977 1.52287 1.52419 Alpha virt. eigenvalues -- 1.53244 1.54371 1.54605 1.54673 1.55746 Alpha virt. eigenvalues -- 1.56258 1.56855 1.57774 1.58965 1.59366 Alpha virt. eigenvalues -- 1.59924 1.60235 1.60850 1.61060 1.62585 Alpha virt. eigenvalues -- 1.63323 1.63617 1.64810 1.66151 1.66733 Alpha virt. eigenvalues -- 1.67121 1.67909 1.69399 1.69797 1.70005 Alpha virt. eigenvalues -- 1.70717 1.71575 1.72183 1.73233 1.74252 Alpha virt. eigenvalues -- 1.74563 1.75468 1.75591 1.76245 1.76604 Alpha virt. eigenvalues -- 1.77871 1.78790 1.80198 1.80753 1.81388 Alpha virt. eigenvalues -- 1.81852 1.82119 1.82813 1.83900 1.84431 Alpha virt. eigenvalues -- 1.85506 1.86313 1.87262 1.88596 1.89286 Alpha virt. eigenvalues -- 1.90078 1.90396 1.91073 1.91359 1.92618 Alpha virt. eigenvalues -- 1.93113 1.93636 1.95145 1.96160 1.98135 Alpha virt. eigenvalues -- 1.99159 1.99670 2.01252 2.01875 2.02394 Alpha virt. eigenvalues -- 2.02627 2.03599 2.04566 2.04784 2.06584 Alpha virt. eigenvalues -- 2.07334 2.07881 2.07969 2.08264 2.09590 Alpha virt. eigenvalues -- 2.10549 2.11282 2.12287 2.13334 2.13681 Alpha virt. eigenvalues -- 2.14074 2.15527 2.17162 2.17759 2.17908 Alpha virt. eigenvalues -- 2.19027 2.19299 2.20476 2.20705 2.23138 Alpha virt. eigenvalues -- 2.23805 2.25435 2.26287 2.26965 2.28744 Alpha virt. eigenvalues -- 2.29511 2.31516 2.31864 2.32498 2.33774 Alpha virt. eigenvalues -- 2.34561 2.35375 2.36789 2.37586 2.38934 Alpha virt. eigenvalues -- 2.39456 2.40538 2.41881 2.42332 2.42972 Alpha virt. eigenvalues -- 2.44656 2.46173 2.46516 2.47103 2.48441 Alpha virt. eigenvalues -- 2.48678 2.50993 2.52246 2.52805 2.53857 Alpha virt. eigenvalues -- 2.54271 2.55691 2.56222 2.57139 2.57802 Alpha virt. eigenvalues -- 2.58494 2.60084 2.60653 2.62251 2.62455 Alpha virt. eigenvalues -- 2.65325 2.66180 2.66735 2.68786 2.69786 Alpha virt. eigenvalues -- 2.70329 2.71361 2.72083 2.75038 2.75455 Alpha virt. eigenvalues -- 2.78936 2.80109 2.83079 2.83992 2.86369 Alpha virt. eigenvalues -- 2.88694 2.88981 2.90127 2.90569 2.92333 Alpha virt. eigenvalues -- 2.93118 2.93647 2.93922 2.94775 2.95131 Alpha virt. eigenvalues -- 2.95397 2.96006 2.97818 2.97904 2.99258 Alpha virt. eigenvalues -- 2.99471 2.99960 3.00596 3.01503 3.02465 Alpha virt. eigenvalues -- 3.04475 3.04892 3.05602 3.06957 3.07168 Alpha virt. eigenvalues -- 3.08655 3.09473 3.10670 3.11401 3.12081 Alpha virt. eigenvalues -- 3.13163 3.14017 3.14820 3.15151 3.16017 Alpha virt. eigenvalues -- 3.17068 3.17532 3.18668 3.19493 3.20120 Alpha virt. eigenvalues -- 3.21061 3.23098 3.23155 3.24145 3.24398 Alpha virt. eigenvalues -- 3.25375 3.26134 3.27754 3.28105 3.28694 Alpha virt. eigenvalues -- 3.30284 3.30919 3.31036 3.32382 3.33326 Alpha virt. eigenvalues -- 3.34360 3.34842 3.35222 3.36060 3.36545 Alpha virt. eigenvalues -- 3.37348 3.37693 3.39016 3.39819 3.40481 Alpha virt. eigenvalues -- 3.40698 3.41277 3.41498 3.41847 3.42194 Alpha virt. eigenvalues -- 3.42952 3.43489 3.45203 3.45448 3.46203 Alpha virt. eigenvalues -- 3.46437 3.46946 3.47339 3.48222 3.48809 Alpha virt. eigenvalues -- 3.49119 3.49633 3.50396 3.50835 3.51463 Alpha virt. eigenvalues -- 3.51832 3.52852 3.53540 3.54538 3.54898 Alpha virt. eigenvalues -- 3.55380 3.56059 3.56518 3.57021 3.58417 Alpha virt. eigenvalues -- 3.58781 3.59202 3.59811 3.60093 3.60412 Alpha virt. eigenvalues -- 3.60650 3.61243 3.61732 3.62412 3.63053 Alpha virt. eigenvalues -- 3.63436 3.63572 3.63970 3.64826 3.65184 Alpha virt. eigenvalues -- 3.66021 3.66380 3.66941 3.68038 3.68391 Alpha virt. eigenvalues -- 3.68861 3.69409 3.70065 3.70477 3.71309 Alpha virt. eigenvalues -- 3.72159 3.72485 3.72609 3.73166 3.73844 Alpha virt. eigenvalues -- 3.74181 3.75671 3.76288 3.77074 3.77593 Alpha virt. eigenvalues -- 3.78178 3.78365 3.80564 3.80950 3.81788 Alpha virt. eigenvalues -- 3.82117 3.83461 3.84743 3.85618 3.86572 Alpha virt. eigenvalues -- 3.86765 3.87903 3.88335 3.89078 3.89481 Alpha virt. eigenvalues -- 3.90406 3.90892 3.92234 3.93180 3.94131 Alpha virt. eigenvalues -- 3.94220 3.96107 3.97344 3.98763 4.00418 Alpha virt. eigenvalues -- 4.01316 4.02904 4.03423 4.04102 4.05426 Alpha virt. eigenvalues -- 4.06441 4.06838 4.07144 4.07939 4.08831 Alpha virt. eigenvalues -- 4.09306 4.09877 4.11678 4.13425 4.13823 Alpha virt. eigenvalues -- 4.14518 4.14697 4.15547 4.16713 4.17761 Alpha virt. eigenvalues -- 4.17996 4.20470 4.21052 4.22017 4.22737 Alpha virt. eigenvalues -- 4.25345 4.26392 4.32806 4.33816 4.35220 Alpha virt. eigenvalues -- 4.36172 4.39385 4.42925 4.43682 4.50716 Alpha virt. eigenvalues -- 4.52546 4.52906 4.55833 4.56852 4.59409 Alpha virt. eigenvalues -- 4.67353 4.68522 4.71911 4.80169 4.80873 Alpha virt. eigenvalues -- 4.81148 4.81735 4.82524 4.88060 4.90027 Alpha virt. eigenvalues -- 4.90332 4.95558 4.98306 5.01414 5.03303 Alpha virt. eigenvalues -- 5.04529 5.05564 5.09425 5.09859 5.10316 Alpha virt. eigenvalues -- 5.11501 5.13195 5.14204 5.16345 5.17098 Alpha virt. eigenvalues -- 5.19810 5.21743 5.25158 5.27519 5.28571 Alpha virt. eigenvalues -- 5.32345 5.33607 5.38321 5.44392 5.45957 Alpha virt. eigenvalues -- 5.48833 5.53534 5.61016 5.62010 5.71521 Alpha virt. eigenvalues -- 5.78026 5.79137 5.94452 6.04547 6.50846 Alpha virt. eigenvalues -- 6.57948 6.65453 6.76682 6.91832 6.97752 Alpha virt. eigenvalues -- 6.99440 7.11264 7.15833 7.25607 7.48166 Alpha virt. eigenvalues -- 8.14647 8.15584 8.16319 8.18713 8.20570 Alpha virt. eigenvalues -- 8.24126 8.24189 8.24783 8.27375 8.27733 Alpha virt. eigenvalues -- 8.28986 8.30021 8.30098 8.31685 8.32393 Alpha virt. eigenvalues -- 8.34684 8.37015 8.38030 8.39238 8.39792 Alpha virt. eigenvalues -- 8.40147 8.40848 8.42706 8.43533 8.43982 Alpha virt. eigenvalues -- 8.45013 8.45649 8.47456 8.48381 8.50227 Alpha virt. eigenvalues -- 8.54137 8.54532 8.55708 8.57646 8.60472 Alpha virt. eigenvalues -- 8.61986 8.63256 8.63999 8.65540 8.67249 Alpha virt. eigenvalues -- 8.68281 8.68550 8.71178 8.72267 8.72725 Alpha virt. eigenvalues -- 8.75323 8.77365 8.79510 8.81423 8.84156 Alpha virt. eigenvalues -- 8.88412 8.90441 9.10298 9.16800 9.20335 Alpha virt. eigenvalues -- 9.22621 9.26366 9.29256 9.50866 9.58329 Alpha virt. eigenvalues -- 9.75255 9.79529 17.53479 17.92686 18.03608 Alpha virt. eigenvalues -- 23.78964 23.82341 23.93894 23.99663 24.06121 Alpha virt. eigenvalues -- 24.08337 24.10089 24.11273 24.11809 24.13840 Alpha virt. eigenvalues -- 24.14687 24.15273 24.16699 24.18616 24.21637 Alpha virt. eigenvalues -- 24.23920 24.25799 24.26538 24.27741 24.32490 Alpha virt. eigenvalues -- 24.33043 24.36444 35.71551 35.72858 35.82878 Alpha virt. eigenvalues -- 35.83832 35.96713 50.28960 67.01026 67.04575 Alpha virt. eigenvalues -- 189.68102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.363723 -0.005467 0.000005 0.017971 -0.012604 -0.005540 2 F -0.005467 9.228092 0.000169 -0.003847 -0.001623 -0.001603 3 F 0.000005 0.000169 9.294655 0.002676 0.000595 0.000139 4 O 0.017971 -0.003847 0.002676 8.178936 0.053097 -0.045321 5 N -0.012604 -0.001623 0.000595 0.053097 6.701933 -0.104831 6 N -0.005540 -0.001603 0.000139 -0.045321 -0.104831 7.255974 7 N 0.000493 -0.000489 0.001173 -0.004300 0.049383 -0.023908 8 N -0.303134 -0.000387 -0.000019 0.010465 -0.005073 0.005434 9 N 0.000052 -0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004363 -0.002421 0.001263 0.012389 -0.024442 0.254700 11 C -0.014852 -0.004515 -0.013909 -0.029877 0.174993 -0.194575 12 C 0.236247 -0.058535 0.000196 -0.003017 -0.351839 -0.263792 13 C -0.055447 -0.093957 -0.026964 0.303916 -0.130449 0.068758 14 C 0.247331 -0.021543 0.005134 -0.090414 0.015650 -0.045686 15 C -0.166990 -0.028913 -0.003018 0.078211 -0.007995 0.008487 16 C -0.804269 0.023410 0.000238 -0.010804 0.015160 -0.030395 17 C -2.702962 -0.003070 -0.000001 -0.051736 0.014347 0.011977 18 C 2.138158 0.005189 0.000006 -0.001617 0.007091 -0.008943 19 C -0.013788 -0.000000 -0.000000 -0.000252 -0.000174 0.000094 20 C 0.277320 -0.000079 -0.000001 0.001733 -0.003359 0.004746 21 C -0.206461 -0.000055 -0.000000 -0.001189 -0.000437 0.002562 22 C -0.020093 -0.000004 -0.000000 0.001377 -0.000891 0.000932 23 C -0.031046 -0.000001 0.000000 0.000245 -0.000809 0.000149 24 C -0.042831 0.000004 0.000001 -0.003303 0.002039 -0.002487 25 C 0.286611 0.000168 -0.000001 0.022889 -0.002899 -0.007772 26 C -0.092086 -0.000656 -0.069298 -0.082835 0.037633 0.157224 27 C 0.023346 0.011944 -0.040068 -0.090828 0.126954 0.079195 28 C 0.018786 -0.007276 0.312677 0.046973 0.044012 -0.011581 29 C -0.006794 0.069798 -0.200553 0.030584 0.017076 0.015085 30 C -0.027847 -0.007667 0.035886 0.000218 0.032892 -0.019705 31 C -0.106307 0.160285 0.012153 -0.027980 0.083582 0.001441 32 H 0.000287 -0.000051 -0.000032 0.000931 0.025574 -0.059985 33 H -0.000278 0.002486 -0.002069 -0.003474 -0.083107 0.004228 34 H 0.016873 -0.001525 0.000437 0.064549 -0.078987 0.103020 35 H -0.173884 0.014822 0.000094 -0.012380 -0.006036 -0.006188 36 H -0.204266 -0.000048 -0.000000 -0.000173 -0.000796 0.000616 37 H 0.010546 0.000003 0.000000 -0.000284 0.000284 -0.000237 38 H 0.000737 -0.000000 -0.000000 0.000021 0.000004 0.000017 39 H 0.000081 0.000000 0.000000 -0.000282 -0.000062 0.000356 40 H 0.003780 0.000052 -0.000009 0.006038 0.003594 -0.006766 41 H -0.001365 -0.001087 -0.022459 -0.004683 0.006561 -0.010933 42 H 0.000018 -0.001288 -0.010772 -0.000335 -0.000004 -0.000210 43 H 0.000926 -0.017986 -0.000866 0.000013 -0.000878 0.000145 44 H -0.001010 0.001685 -0.000050 0.010712 0.017552 -0.009477 45 H -0.066907 -0.003217 0.000028 -0.016459 -0.076359 0.024078 46 H -0.004169 -0.001840 0.000572 -0.021690 -0.003462 0.002452 47 H 0.014206 0.000243 -0.000162 -0.002351 -0.000415 0.000237 48 H 0.000497 0.002616 -0.001417 0.010259 0.001555 -0.001483 7 8 9 10 11 12 1 S 0.000493 -0.303134 0.000052 0.004363 -0.014852 0.236247 2 F -0.000489 -0.000387 -0.000000 -0.002421 -0.004515 -0.058535 3 F 0.001173 -0.000019 0.000000 0.001263 -0.013909 0.000196 4 O -0.004300 0.010465 0.000000 0.012389 -0.029877 -0.003017 5 N 0.049383 -0.005073 0.000000 -0.024442 0.174993 -0.351839 6 N -0.023908 0.005434 0.000000 0.254700 -0.194575 -0.263792 7 N 6.844500 -0.000045 0.000000 0.288937 0.176016 0.067391 8 N -0.000045 7.017209 0.000025 0.001716 0.004280 0.162119 9 N 0.000000 0.000025 6.961076 0.000000 0.000000 -0.000001 10 C 0.288937 0.001716 0.000000 5.297060 -0.336240 -0.026326 11 C 0.176016 0.004280 0.000000 -0.336240 6.731556 -1.255007 12 C 0.067391 0.162119 -0.000001 -0.026326 -1.255007 14.759127 13 C 0.000470 0.120734 -0.000011 -0.044956 0.341601 -2.571382 14 C 0.008142 -0.377869 0.000021 -0.020554 -0.059402 0.687045 15 C 0.001457 0.135757 -0.000000 0.003081 -0.011867 -0.354378 16 C 0.003118 0.433195 -0.000139 -0.013127 0.014065 0.320738 17 C -0.000603 0.159387 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-0.001587 0.000095 34 H -0.000813 0.000137 0.001119 -0.034192 -0.033555 -0.000298 35 H -0.000264 -0.000004 -0.000001 -0.002970 -0.001214 -0.000408 36 H -0.038160 0.002346 -0.000182 -0.000235 0.000090 0.000001 37 H 0.598985 -0.008035 0.001140 -0.003674 0.000007 -0.000000 38 H -0.008035 0.524436 -0.001644 0.001565 -0.000001 0.000000 39 H 0.001140 -0.001644 0.520595 -0.010744 -0.000021 -0.000000 40 H -0.003674 0.001565 -0.010744 0.614855 0.001544 0.000006 41 H 0.000007 -0.000001 -0.000021 0.001544 0.549296 0.002848 42 H -0.000000 0.000000 -0.000000 0.000006 0.002848 0.534686 43 H 0.000000 -0.000000 -0.000000 0.000004 0.000009 0.014253 44 H 0.000349 -0.000017 0.000015 0.000440 -0.000463 -0.000451 45 H 0.000552 -0.000168 -0.000195 -0.002130 -0.004037 -0.000167 46 H 0.000464 -0.000051 0.000314 -0.007551 -0.001083 -0.000092 47 H -0.000527 0.000045 -0.000055 0.001827 -0.000260 0.000124 48 H 0.000022 -0.000000 -0.000014 0.000559 -0.001961 -0.000531 43 44 45 46 47 48 1 S 0.000926 -0.001010 -0.066907 -0.004169 0.014206 0.000497 2 F -0.017986 0.001685 -0.003217 -0.001840 0.000243 0.002616 3 F -0.000866 -0.000050 0.000028 0.000572 -0.000162 -0.001417 4 O 0.000013 0.010712 -0.016459 -0.021690 -0.002351 0.010259 5 N -0.000878 0.017552 -0.076359 -0.003462 -0.000415 0.001555 6 N 0.000145 -0.009477 0.024078 0.002452 0.000237 -0.001483 7 N 0.000068 -0.006617 0.005749 -0.000072 0.000076 0.000287 8 N -0.000150 0.010540 -0.025255 -0.006214 0.001876 0.007206 9 N 0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000208 -0.004815 -0.025488 -0.001569 0.000325 0.001353 11 C 0.001989 0.054234 0.003621 0.005142 -0.001035 -0.008648 12 C -0.001975 0.343520 0.188376 -0.015514 -0.039410 0.022454 13 C 0.011423 -0.146502 0.054267 -0.029121 -0.034026 0.028860 14 C -0.004067 0.027275 0.017921 0.018164 -0.074549 -0.155412 15 C 0.003100 -0.003613 -0.066393 0.288970 0.539983 0.476591 16 C -0.002669 0.016119 0.080768 0.012396 -0.000596 -0.073020 17 C -0.000112 -0.008232 0.032056 -0.010388 0.002399 -0.007467 18 C -0.000335 -0.007449 -0.039882 -0.012561 -0.010021 0.002865 19 C 0.000000 0.000095 0.001316 0.000164 -0.000106 0.000006 20 C -0.000014 -0.003116 0.009747 -0.002442 -0.001044 0.002944 21 C -0.000009 -0.002216 -0.003711 0.002595 -0.001625 0.000316 22 C -0.000000 -0.000558 -0.002231 0.000704 -0.000123 0.000109 23 C 0.000000 0.000149 0.005047 0.001222 -0.000707 -0.000030 24 C 0.000003 0.001681 0.002976 0.000128 0.000220 -0.001401 25 C 0.000015 0.004560 -0.009158 0.008938 -0.001456 -0.002288 26 C 0.041670 -0.065648 0.006614 0.037238 0.012138 0.011277 27 C -0.002688 0.007828 0.011972 0.029281 -0.005789 0.010945 28 C -0.013695 0.001136 0.007346 0.001341 -0.007897 -0.012881 29 C -0.044670 0.006228 0.000581 -0.001426 0.001929 0.012619 30 C 0.276711 0.072596 -0.029113 -0.002361 0.006102 0.018317 31 C -0.005583 0.038801 -0.044970 -0.011382 0.010455 0.051089 32 H -0.000049 0.002062 -0.004262 -0.000150 0.000013 0.000061 33 H -0.000035 -0.028987 0.018745 0.000484 -0.000367 -0.001037 34 H -0.000052 -0.002987 0.025796 0.009183 0.004185 -0.002281 35 H -0.005685 -0.028802 0.038395 0.017198 -0.036338 -0.029033 36 H -0.000005 -0.000911 -0.002467 -0.000758 0.001656 -0.000469 37 H 0.000000 0.000349 0.000552 0.000464 -0.000527 0.000022 38 H -0.000000 -0.000017 -0.000168 -0.000051 0.000045 -0.000000 39 H -0.000000 0.000015 -0.000195 0.000314 -0.000055 -0.000014 40 H 0.000004 0.000440 -0.002130 -0.007551 0.001827 0.000559 41 H 0.000009 -0.000463 -0.004037 -0.001083 -0.000260 -0.001961 42 H 0.014253 -0.000451 -0.000167 -0.000092 0.000124 -0.000531 43 H 0.551743 -0.002198 0.000366 0.000344 0.000127 -0.001434 44 H -0.002198 0.623755 -0.130659 -0.003083 0.001633 0.002327 45 H 0.000366 -0.130659 0.719344 0.007975 -0.006575 -0.005036 46 H 0.000344 -0.003083 0.007975 0.547238 -0.036139 -0.051608 47 H 0.000127 0.001633 -0.006575 -0.036139 0.474915 -0.001270 48 H -0.001434 0.002327 -0.005036 -0.051608 -0.001270 0.519130 Mulliken charges: 1 1 S -0.591958 2 F -0.251816 3 F -0.276428 4 O -0.344771 5 N 0.465967 6 N -0.140629 7 N -0.350039 8 N 0.061973 9 N -0.275639 10 C 0.170676 11 C 0.017810 12 C -0.848609 13 C -0.435796 14 C -0.289900 15 C -0.840072 16 C 0.934762 17 C 0.410583 18 C -0.398465 19 C -0.686161 20 C 0.628741 21 C -0.231583 22 C -0.300561 23 C 0.805088 24 C -0.494560 25 C 0.032443 26 C 0.229577 27 C -0.203545 28 C -0.023126 29 C -0.120627 30 C -0.241334 31 C 0.268567 32 H 0.108258 33 H 0.101301 34 H 0.404739 35 H 0.251546 36 H 0.145271 37 H 0.131261 38 H 0.182122 39 H 0.201927 40 H 0.098349 41 H 0.190026 42 H 0.193593 43 H 0.202453 44 H 0.212571 45 H 0.301208 46 H 0.232219 47 H 0.188132 48 H 0.174460 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.591958 2 F -0.251816 3 F -0.276428 4 O 0.059968 5 N 0.465967 6 N -0.140629 7 N -0.350039 8 N 0.061973 9 N -0.275639 10 C 0.278933 11 C 0.119110 12 C -0.334830 13 C -0.435796 14 C -0.038354 15 C -0.245262 16 C 0.934762 17 C 0.555853 18 C -0.398465 19 C -0.686161 20 C 0.628741 21 C -0.100322 22 C -0.118439 23 C 0.805088 24 C -0.292633 25 C 0.130792 26 C 0.229577 27 C -0.013519 28 C -0.023126 29 C 0.072966 30 C -0.038881 31 C 0.268567 Electronic spatial extent (au): = 99942.0229 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.1628 Y= 0.6355 Z= -2.8267 Tot= 10.5677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.6992 YY= -197.4417 ZZ= -232.4914 XY= -83.6956 XZ= -76.4022 YZ= -5.2651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8450 YY= 13.1024 ZZ= -21.9473 XY= -83.6956 XZ= -76.4022 YZ= -5.2651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.6903 YYY= -5133.3603 ZZZ= -3908.8633 XYY= -882.1409 XXY= -1689.1019 XXZ= -1200.0061 XZZ= -883.5718 YZZ= -1575.2919 YYZ= -1199.2474 XYZ= -471.0314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4087.4580 YYYY= -94117.8566 ZZZZ= -59183.0816 XXXY= -2123.3471 XXXZ= -2669.2609 YYYX= -10498.0135 YYYZ= -27114.6274 ZZZX= -11297.2640 ZZZY= -24138.8896 XXYY= -16247.1144 XXZZ= -10734.1865 YYZZ= -21960.4991 XXYZ= -8386.1811 YYXZ= -4220.1737 ZZXY= -4761.8453 N-N= 3.127092614649D+03 E-N=-1.046099851295D+04 KE= 1.789545526098D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\25-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0,-2.9631 65,7.935177,6.65251\F,0,-2.032123,10.792578,2.892832\F,0,2.331527,9.56 8304,-0.072466\O,0,1.107682,8.410889,4.417652\N,0,1.139599,11.153862,5 .063909\N,0,2.16959,10.877917,5.888376\N,0,2.735997,12.511844,4.433119 \N,0,-0.47909,7.355689,6.48846\N,0,3.707056,4.240167,12.055732\C,0,3.0 99835,11.716721,5.47418\C,0,1.497564,12.123464,4.200605\C,0,-0.08662,1 0.387388,5.130824\C,0,-0.046798,9.169962,4.17186\C,0,-1.327761,8.29884 6,4.358225\C,0,-1.293957,7.069435,3.440516\C,0,-1.458095,7.853052,5.79 1283\C,0,-2.195129,7.250807,8.02818\C,0,-0.874518,7.014106,7.76694\C,0 ,2.935994,4.712648,11.333153\C,0,0.108776,6.431316,8.698232\C,0,-0.140 781,6.387424,10.075637\C,0,0.780812,5.822362,10.94278\C,0,1.975722,5.2 9845,10.436275\C,0,2.241156,5.346127,9.06389\C,0,1.310406,5.910253,8.2 04079\C,0,0.049443,9.668487,2.734891\C,0,1.164451,9.370394,1.952908\C, 0,1.249238,9.868021,0.661421\C,0,0.262426,10.663478,0.101313\C,0,-0.85 4619,10.967657,0.872855\C,0,-0.938853,10.468368,2.161509\H,0,4.072609, 11.76136,5.942249\H,0,0.829905,12.506539,3.440789\H,0,1.008735,8.00911 9,5.298371\H,0,-2.196732,8.914569,4.111027\H,0,-2.751927,7.043159,8.92 9632\H,0,-1.053429,6.814245,10.477924\H,0,0.587607,5.791358,12.009053\ H,0,3.170268,4.940192,8.68003\H,0,1.505439,5.945607,7.138536\H,0,1.961 428,8.760576,2.358344\H,0,0.373059,11.032137,-0.911279\H,0,-1.659547,1 1.585397,0.492328\H,0,-0.930271,11.037353,4.891353\H,0,-0.179719,10.04 5054,6.163222\H,0,-0.401036,6.477163,3.64988\H,0,-2.177315,6.448395,3. 604671\H,0,-1.2742,7.375593,2.392153\\Version=ES64L-G16RevA.03\HF=-179 5.322515\RMSD=5.094e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 2 days 5 hours 40 minutes 38.0 seconds. Elapsed time: 0 days 13 hours 26 minutes 27.3 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 25 12:56:11 2024.