Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_water_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-72149.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= 72151. 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 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=wa ter) ---------------------------------------------------------------------- 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=1,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=1/2; 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 -2.96452 7.97695 6.69588 F -1.99377 10.81552 2.8001 F 2.388 9.35865 -0.03518 O 1.08097 8.4262 4.48068 N 1.11159 11.20481 5.09011 N 2.12355 10.93224 5.93879 N 2.68938 12.6254 4.55174 N -0.48988 7.38083 6.49055 N 3.76575 4.21191 11.96981 C 3.04274 11.80891 5.57666 C 1.46591 12.21127 4.27213 C -0.11028 10.43404 5.11655 C -0.05515 9.1937 4.18474 C -1.35301 8.3432 4.37939 C -1.36664 7.11936 3.45641 C -1.47626 7.89444 5.80879 C -2.18399 7.27741 8.05079 C -0.86478 7.03165 7.76928 C 2.98046 4.69194 11.25967 C 0.12277 6.43682 8.67932 C -0.11547 6.35977 10.05921 C 0.81542 5.78605 10.90855 C 2.01512 5.28162 10.38699 C 2.26861 5.35971 9.01127 C 1.32793 5.9328 8.17069 C 0.06955 9.64643 2.73533 C 1.18595 9.28872 1.97898 C 1.3008 9.71892 0.66642 C 0.33734 10.50487 0.05468 C -0.78115 10.86867 0.79692 C -0.89412 10.43853 2.10859 H 4.00074 11.86403 6.07639 H 0.80992 12.60817 3.50986 H 0.89669 7.97865 5.32982 H -2.21144 8.97789 4.14285 H -2.73397 7.07013 8.95761 H -1.02936 6.76632 10.47966 H 0.62366 5.73343 11.97479 H 3.19694 4.96906 8.60839 H 1.51873 5.9869 7.10475 H 1.95857 8.67441 2.42421 H 0.46107 10.82234 -0.97453 H -1.56768 11.48169 0.37087 H -0.94176 11.08426 4.83989 H -0.25078 10.10981 6.14915 H -0.48606 6.49885 3.63839 H -2.26138 6.51798 3.63596 H -1.36608 7.42776 2.40808 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976948 6.695877 2 9 0 -1.993768 10.815517 2.800097 3 9 0 2.388002 9.358647 -0.035179 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111591 11.204809 5.090109 6 7 0 2.123545 10.932238 5.938791 7 7 0 2.689380 12.625400 4.551739 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765746 4.211907 11.969814 10 6 0 3.042737 11.808906 5.576655 11 6 0 1.465906 12.211271 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353014 8.343196 4.379385 15 6 0 -1.366643 7.119364 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183985 7.277407 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980462 4.691936 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115467 6.359772 10.059214 22 6 0 0.815417 5.786048 10.908554 23 6 0 2.015123 5.281619 10.386993 24 6 0 2.268614 5.359709 9.011275 25 6 0 1.327927 5.932799 8.170690 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185951 9.288719 1.978975 28 6 0 1.300798 9.718919 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000737 11.864029 6.076388 33 1 0 0.809919 12.608169 3.509856 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977892 4.142845 36 1 0 -2.733970 7.070126 8.957613 37 1 0 -1.029361 6.766320 10.479660 38 1 0 0.623656 5.733432 11.974786 39 1 0 3.196936 4.969063 8.608393 40 1 0 1.518728 5.986898 7.104749 41 1 0 1.958571 8.674411 2.424213 42 1 0 0.461072 10.822337 -0.974529 43 1 0 -1.567676 11.481691 0.370867 44 1 0 -0.941760 11.084261 4.839889 45 1 0 -0.250782 10.109814 6.149149 46 1 0 -0.486059 6.498852 3.638390 47 1 0 -2.261375 6.517984 3.635955 48 1 0 -1.366077 7.427761 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917004 0.000000 3 F 8.710089 5.418595 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441711 3.878010 5.595187 2.844824 0.000000 6 N 5.932560 5.178541 6.183401 3.081118 1.348557 7 N 7.627055 5.317500 5.639355 4.497259 2.190283 8 N 2.553689 5.261005 7.401288 2.756798 4.375932 9 N 9.342717 12.683193 13.134191 9.003076 10.162458 10 C 7.212741 5.836307 6.158338 4.061084 2.081102 11 C 6.590347 4.010530 5.247917 3.810309 1.344468 12 C 4.083898 3.009821 5.825652 2.419679 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495100 14 C 2.845559 3.002847 5.874923 2.437505 3.842946 15 C 3.712522 3.805992 5.594901 2.957662 5.049900 16 C 1.734543 4.225249 7.157400 2.930197 4.262861 17 C 1.713001 6.334365 9.519323 4.972458 5.920383 18 C 2.540603 6.347049 8.769555 4.067628 5.338467 19 C 8.183046 11.567435 12.235308 7.969155 9.163714 20 C 3.979620 7.630072 9.466303 4.743876 6.049292 21 C 4.695143 8.722182 10.823926 6.068081 7.047841 22 C 6.069150 9.946565 11.619027 6.954025 7.956443 23 C 6.759137 10.210594 11.197449 6.756148 7.997345 24 C 6.292587 9.301208 9.891617 5.598225 7.132982 25 C 4.977818 7.982347 8.955249 4.460290 6.109899 26 C 5.261053 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654598 28 C 7.588265 4.075450 1.343147 4.033371 4.670411 29 C 7.835693 3.614952 2.350977 4.946039 5.142459 30 C 6.922924 2.342221 3.607779 4.796172 4.703925 31 C 5.602606 1.352605 4.066224 3.684738 3.674168 32 H 8.000494 6.911407 6.799199 4.784350 3.123217 33 H 6.770915 3.402649 5.061325 4.301728 2.134859 34 H 4.095729 4.775148 5.736866 0.977393 3.242180 35 H 2.843762 2.286311 6.225410 3.355365 4.110841 36 H 2.447637 7.245057 10.599162 6.036193 6.844087 37 H 4.418988 8.735088 11.356072 6.572400 7.302816 38 H 6.765738 10.809876 12.668637 7.976323 8.807544 39 H 7.118186 9.739648 9.728009 5.785075 7.457313 40 H 4.922087 7.360925 7.943733 3.609369 5.608131 41 H 6.555177 4.510721 2.588667 2.249634 3.771908 42 H 8.869386 4.502676 2.595732 5.990415 6.111407 43 H 7.364790 2.554702 4.507724 5.765583 5.433818 44 H 4.146278 2.310778 6.150719 3.359431 2.072050 45 H 3.494621 3.840855 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471176 2.622917 5.177452 47 H 3.462095 4.386236 6.569878 3.940319 5.954645 48 H 4.608882 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260726 0.000000 8 N 4.443755 6.432125 0.000000 9 N 9.177849 11.268241 7.627242 0.000000 10 C 1.320834 1.357194 5.737812 9.955381 0.000000 11 C 2.201403 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599885 3.369579 10.035223 3.470370 13 C 3.293312 4.409499 2.965169 10.001243 4.286446 14 C 4.606663 5.891343 2.475509 10.044096 5.724267 15 C 5.734253 6.925858 3.169080 10.357260 6.777160 16 C 4.712077 6.427649 1.304425 8.888075 5.983161 17 C 6.031015 8.037044 2.305437 7.755987 7.346731 18 C 5.243600 7.367132 1.377548 6.858368 6.549690 19 C 8.245448 10.393310 6.482126 1.162500 9.107787 20 C 5.632264 7.869114 2.461146 5.389699 6.856534 21 C 6.549695 8.800997 3.730702 4.829858 7.730501 22 C 7.272758 9.523527 4.875031 3.508366 8.346551 23 C 7.192201 9.404038 5.085670 2.591194 8.173177 24 C 6.365083 8.535501 4.248329 3.508818 7.347654 25 C 5.532519 7.729248 2.867770 4.830919 6.648175 26 C 4.016761 4.363155 4.421263 11.334531 4.646426 27 C 4.388665 4.473573 5.177136 11.499836 4.768889 28 C 5.472386 5.046933 6.526385 12.812883 5.613631 29 C 6.164079 5.500203 7.201683 13.904158 6.285844 30 C 5.905938 5.406412 6.683359 13.777530 6.192897 31 C 4.901069 4.857243 5.358594 12.559020 5.422566 32 H 2.100242 2.150325 6.358954 9.661401 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255716 5.040974 1.904535 8.155327 4.397419 35 H 5.083010 6.122871 3.320553 10.940878 6.138146 36 H 6.901061 8.926675 3.349461 7.712916 8.201052 37 H 6.922079 9.126779 4.072063 5.633705 8.127061 38 H 8.106200 10.337701 5.833591 3.491102 9.148739 39 H 6.621057 8.679490 4.888202 3.492274 7.483226 40 H 5.116801 7.208189 2.520873 5.645223 6.209143 41 H 4.180581 4.546511 4.919689 10.691039 4.575846 42 H 7.111251 6.225434 8.275001 14.905525 7.110297 43 H 6.702894 6.075384 7.445078 14.691178 6.961552 44 H 3.259876 3.955163 4.079740 10.964748 4.116327 45 H 2.521519 4.186221 2.760632 9.208580 3.749924 46 H 5.635316 6.960762 2.985412 9.629153 6.663779 47 H 6.634472 7.915123 3.468626 10.540274 7.739107 48 H 6.076572 6.932348 4.175694 11.318306 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552335 0.000000 14 C 4.787465 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207149 4.782712 4.811490 3.912242 4.669196 18 C 6.670128 4.379780 4.263668 3.667413 4.342863 19 C 10.375932 8.958923 8.918263 8.913417 9.256383 20 C 7.387262 5.359608 5.275727 4.929672 5.473854 21 C 8.380401 6.405434 6.522592 6.142145 6.763098 22 C 9.260062 7.483851 7.588124 7.339697 7.878682 23 C 9.258146 7.670875 7.619602 7.537172 7.927590 24 C 8.369453 6.824722 6.587473 6.593314 6.867900 25 C 7.391686 5.626488 5.332370 5.231773 5.558158 26 C 3.299998 2.514539 1.523587 2.534765 2.994772 27 C 3.725352 3.582788 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687464 5.082116 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420309 4.633898 31 C 3.659674 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860489 5.904850 34 H 4.399747 2.662404 1.921861 2.469288 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125520 5.740506 5.870769 4.948527 5.668799 37 H 8.625965 6.561996 6.816688 6.309092 7.040206 38 H 10.099638 8.346840 8.550965 8.270926 8.856912 39 H 8.616799 7.279876 6.927650 7.069040 7.210618 40 H 6.838811 5.136503 4.613797 4.607239 4.787301 41 H 4.020808 3.824282 2.724741 3.859922 3.813219 42 H 5.519625 6.130130 5.434798 6.172637 6.056875 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091383 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706897 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772218 2.451078 2.423373 23 C 6.322699 5.203222 4.267186 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762429 2.485272 3.716503 1.401839 26 C 3.860719 6.240579 5.748975 10.280309 6.755404 27 C 4.868146 7.229715 6.544272 10.511039 7.359235 28 C 6.122481 8.522540 7.896951 11.845203 8.738799 29 C 6.573675 8.983947 8.545369 12.896818 9.538314 30 C 5.869249 8.214852 7.958867 12.718918 9.087941 31 C 4.528002 6.853194 6.606902 11.479461 7.760305 32 H 6.769541 7.948972 7.063356 8.907652 7.160202 33 H 5.721094 7.615810 7.214211 11.288826 8.079672 34 H 2.422266 4.169647 3.154448 7.092792 3.767672 35 H 2.118899 4.261976 4.330402 9.796655 5.699580 36 H 3.489473 1.080637 2.215284 6.603785 2.939299 37 H 4.825909 2.737476 2.728303 4.581502 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590963 2.151840 41 H 4.884850 7.125360 6.264162 9.745236 6.892270 42 H 7.638013 10.050833 9.621922 13.914191 10.608678 43 H 6.515192 8.777076 8.662184 13.614416 9.866041 44 H 3.376299 5.132752 5.001089 9.872143 6.121534 45 H 2.554506 3.921230 3.532265 8.118605 4.475734 46 H 2.763839 4.791490 4.182293 8.565372 5.077945 47 H 2.689287 4.480344 4.393032 9.430393 5.579094 48 H 3.434349 5.703660 5.399136 10.233656 6.521280 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427594 1.401055 0.000000 25 C 2.414998 2.789283 2.410036 1.385607 0.000000 26 C 8.029672 9.069755 9.021351 7.911974 6.702067 27 C 8.692680 9.599134 9.350890 8.127885 7.044125 28 C 10.075433 10.982007 10.709320 9.464463 8.405331 29 C 10.838702 11.844927 11.698456 10.508234 9.367743 30 C 10.322956 11.429228 11.445690 10.350138 9.120501 31 C 8.969675 10.099878 10.177890 9.134792 7.873259 32 H 7.943732 8.392732 8.114931 7.343023 6.834435 33 H 9.099060 10.063901 10.120566 9.215941 8.157957 34 H 5.100234 5.994695 5.839509 4.721668 3.527324 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928256 4.248903 5.272169 5.287178 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084616 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158192 1.084758 2.147921 40 H 3.396836 3.873489 3.393664 2.142554 1.084233 41 H 8.243326 9.035125 8.655640 7.380566 6.398136 42 H 11.915971 12.911136 12.735730 11.524921 10.406443 43 H 11.054729 12.213203 12.312600 11.262879 10.000598 44 H 7.088364 8.245449 8.554775 7.776725 6.540893 45 H 5.419385 6.517950 6.812130 6.091192 4.901674 46 H 6.433013 7.420055 7.299398 6.144409 4.914540 47 H 6.774084 7.930515 8.086628 7.124357 5.812861 48 H 7.825883 8.928167 8.927567 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444382 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178349 7.192351 33 H 3.149595 3.674744 4.083367 4.072520 3.594071 34 H 3.193278 3.609449 4.993916 5.875517 5.631567 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305981 9.593718 10.024598 9.210831 37 H 8.335305 9.139571 10.509389 11.159065 10.518858 38 H 10.049186 10.624146 12.009242 12.842796 12.380988 39 H 8.133336 8.164109 9.446242 10.582454 10.566440 40 H 5.880825 6.106253 7.444973 8.456425 8.301197 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911405 3.405968 2.148341 1.084147 2.164089 43 H 3.411655 3.870090 3.379772 2.164084 1.084408 44 H 2.742134 3.991986 4.930630 4.986982 4.051897 45 H 3.459988 4.486508 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220764 47 H 4.003937 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754384 8.538567 5.212290 5.205247 37 H 9.142117 8.406981 9.278379 5.630297 6.814953 38 H 11.035556 9.153141 10.906500 7.019338 8.938881 39 H 9.428642 7.389026 9.489408 5.009771 8.078513 40 H 7.113403 6.462087 7.567489 2.739414 5.624329 41 H 3.368912 5.261415 4.239395 3.170842 4.520486 42 H 3.389608 7.958001 4.839483 6.929729 6.060678 43 H 2.135774 7.981627 4.095749 6.552526 4.572883 44 H 2.806999 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599780 3.785859 2.555353 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424134 8.587780 6.821957 3.869897 2.512086 48 H 3.062221 7.870174 5.725862 3.736329 2.475267 36 37 38 39 40 36 H 0.000000 37 H 2.305345 0.000000 38 H 4.707838 2.456568 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801067 10.081905 7.314864 5.415127 42 H 11.087598 12.242186 13.914314 11.557602 9.474959 43 H 9.723906 11.167462 13.133749 11.531378 9.223004 44 H 6.023367 7.103471 9.054759 8.290119 6.096450 45 H 4.826323 5.526162 7.338624 6.660478 4.587240 46 H 5.802895 6.868019 8.444693 6.372255 4.036943 47 H 5.371057 6.958148 8.858613 7.544366 5.157884 48 H 6.700402 8.105631 9.917238 8.081469 5.697093 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083157 1.772332 0.000000 46 H 3.490487 6.392855 6.056012 4.762062 4.404352 47 H 4.891466 6.869915 5.981672 4.903236 4.822849 48 H 3.550730 5.128711 4.541501 4.411771 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 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): 0.2303024 0.0724266 0.0656499 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 3122.9508835473 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.92D-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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3634 724. Error on total polarization charges = 0.02131 SCF Done: E(RPBE1PBE) = -1794.14637451 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0033 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 0.13066869D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3634 724. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 12 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 128 NMult 120 NNew 8 Iteration 7 Dimension 134 NMult 128 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 -1.7868 1.1106 -1.5793 6.9204 0.7086 2 -0.1866 -0.1771 0.6218 0.4528 0.0516 3 -0.3034 0.2696 -0.4622 0.3784 0.0439 4 -0.0382 -0.4218 0.6902 0.6558 0.0793 5 0.2372 -0.2331 0.4013 0.2716 0.0339 6 -0.1188 0.2523 -0.6181 0.4598 0.0579 7 0.2060 -0.2352 0.4002 0.2579 0.0334 8 -0.5560 0.3340 -0.1019 0.4311 0.0567 9 -0.1895 0.0955 0.2211 0.0939 0.0124 10 -0.0359 0.1536 -0.0539 0.0278 0.0037 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2745 -0.1703 0.2422 0.1630 0.7074 2 0.0325 0.0304 -0.1064 0.0133 0.0519 3 0.0527 -0.0468 0.0805 0.0114 0.0439 4 0.0079 0.0769 -0.1264 0.0219 0.0807 5 -0.0444 0.0436 -0.0754 0.0095 0.0341 6 0.0230 -0.0481 0.1180 0.0168 0.0592 7 -0.0400 0.0454 -0.0780 0.0097 0.0334 8 0.1095 -0.0664 0.0201 0.0168 0.0569 9 0.0375 -0.0192 -0.0438 0.0037 0.0124 10 0.0076 -0.0300 0.0106 0.0011 0.0036 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7113 4.4844 -3.2503 2 -1.9942 -0.1587 -0.6174 3 1.7232 0.9325 -0.6276 4 -3.0533 -0.8510 -0.4217 5 -1.6166 -0.8040 0.5372 6 2.1271 -0.2055 -0.6125 7 -1.6580 -0.9302 0.4893 8 1.6172 2.1910 -1.0318 9 -0.4010 0.6737 -0.5943 10 0.5961 0.6166 0.0257 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0763 -4.2020 7.8977 3.0609 4.9649 0.1333 2 -0.2320 0.9677 -2.5840 0.5481 0.4309 -1.1660 3 0.1152 -1.2133 2.3111 0.5277 1.0080 0.3388 4 -0.7819 2.3013 -1.7446 0.5070 0.0157 -1.2069 5 -0.1525 1.1423 -2.0738 -0.4327 -0.8562 -0.3589 6 -0.0201 -1.7852 1.0920 0.6621 -0.0866 2.1846 7 -0.1928 1.1312 -2.4229 -0.2209 -0.9321 -0.2017 8 0.4269 -1.6119 0.4281 1.1579 1.9382 -0.8477 9 0.0650 -0.6415 -1.1447 0.4088 0.3848 -0.8555 10 -0.0770 -0.8458 0.1864 -0.0452 0.3287 -0.2381 <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 82.7211 174.2569 -178.8729 26.0350 89.70 2 -21.8033 43.8838 -38.6050 -5.5082 90.95 3 -9.1806 32.0221 -36.0355 -4.3980 90.84 4 -150.9441 163.2716 -153.6609 -47.1111 94.39 5 -10.5941 27.4772 -31.4635 -4.8601 91.20 6 21.6376 -95.6014 23.7995 -16.7214 92.67 7 -37.9502 34.5972 -47.8038 -17.0522 94.16 8 -25.5864 72.4223 -7.7378 13.0327 88.35 9 4.5858 -5.6878 -5.9088 -2.3370 91.88 10 -15.6405 6.1596 -38.8870 -16.1227 119.16 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 7216.6404 -3521.8806 -3630.0698 21.5633 2 -263.1061 -19.8727 271.4686 -3.8367 3 369.6981 -177.8082 -205.1412 -4.4171 4 -82.4828 -253.8768 205.8385 -43.5070 5 271.1601 -132.5532 -152.4464 -4.6132 6 178.7456 36.6554 -267.7285 -17.4425 7 241.5192 -154.6987 -138.4726 -17.2174 8 635.8456 -517.5388 -74.3365 14.6568 9 -53.7537 -45.4816 92.9133 -2.1073 10 15.1439 -66.9587 0.9789 -16.9453 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4905 -0.1891 -0.3825 1.0621 0.7080 2 -0.0061 -0.0054 -0.0662 0.0776 0.0517 3 -0.0160 -0.0126 -0.0372 0.0658 0.0439 4 -0.0003 -0.0324 -0.0872 0.1200 0.0800 5 -0.0105 -0.0102 -0.0302 0.0509 0.0340 6 -0.0027 -0.0121 -0.0730 0.0878 0.0586 7 -0.0082 -0.0107 -0.0312 0.0501 0.0334 8 -0.0609 -0.0222 -0.0020 0.0851 0.0568 9 -0.0071 -0.0018 -0.0097 0.0186 0.0124 10 -0.0003 -0.0046 -0.0006 0.0055 0.0036 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1795 eV 296.65 nm f=0.7086 =0.000 113 -> 114 0.69865 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.99278012 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 4.6527 eV 266.48 nm f=0.0516 =0.000 109 -> 114 0.40166 113 -> 115 0.50324 113 -> 116 -0.17033 113 -> 117 -0.18931 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7303 eV 262.11 nm f=0.0439 =0.000 112 -> 114 0.69510 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9341 eV 251.28 nm f=0.0793 =0.000 109 -> 114 -0.36890 113 -> 115 0.45725 113 -> 116 0.10325 113 -> 117 0.31857 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0876 eV 243.70 nm f=0.0339 =0.000 111 -> 114 0.68968 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1446 eV 241.00 nm f=0.0579 =0.000 110 -> 118 -0.25012 112 -> 115 0.33705 112 -> 116 0.48242 113 -> 116 -0.20722 113 -> 117 0.10162 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2841 eV 234.64 nm f=0.0334 =0.000 106 -> 114 0.15024 107 -> 114 0.22815 108 -> 114 0.10647 110 -> 114 0.60625 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3655 eV 231.08 nm f=0.0567 =0.000 103 -> 114 0.10732 106 -> 114 0.16529 107 -> 114 0.45963 107 -> 115 0.12842 108 -> 114 -0.17348 109 -> 114 0.21673 110 -> 114 -0.23269 113 -> 116 0.15181 113 -> 117 0.20857 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3927 eV 229.91 nm f=0.0124 =0.000 112 -> 115 0.31961 113 -> 116 0.57799 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4466 eV 227.63 nm f=0.0037 =0.000 108 -> 114 -0.13271 110 -> 114 0.14539 111 -> 115 -0.14408 112 -> 115 0.39684 112 -> 116 -0.30330 112 -> 117 0.16843 113 -> 116 -0.19750 113 -> 117 0.22171 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07517 -24.79986 -24.79357 -19.21273 -14.48196 Alpha occ. eigenvalues -- -14.41609 -14.40806 -14.39600 -14.38584 -10.32609 Alpha occ. eigenvalues -- -10.32260 -10.31947 -10.31400 -10.29570 -10.28560 Alpha occ. eigenvalues -- -10.28185 -10.28139 -10.27898 -10.27552 -10.27282 Alpha occ. eigenvalues -- -10.26907 -10.26390 -10.26251 -10.25832 -10.25802 Alpha occ. eigenvalues -- -10.25119 -10.25076 -10.24946 -10.24836 -10.24700 Alpha occ. eigenvalues -- -10.22093 -8.05818 -5.99459 -5.99100 -5.98864 Alpha occ. eigenvalues -- -1.28028 -1.27575 -1.12667 -1.07995 -1.02133 Alpha occ. eigenvalues -- -0.95293 -0.94644 -0.91707 -0.91567 -0.88274 Alpha occ. eigenvalues -- -0.86098 -0.84548 -0.83524 -0.81115 -0.79968 Alpha occ. eigenvalues -- -0.79157 -0.77421 -0.76304 -0.70588 -0.69165 Alpha occ. eigenvalues -- -0.67472 -0.66591 -0.65817 -0.65765 -0.63731 Alpha occ. eigenvalues -- -0.62516 -0.61966 -0.59159 -0.58857 -0.57558 Alpha occ. eigenvalues -- -0.56911 -0.56507 -0.55034 -0.54472 -0.52760 Alpha occ. eigenvalues -- -0.51762 -0.51115 -0.50573 -0.50041 -0.49714 Alpha occ. eigenvalues -- -0.48744 -0.48328 -0.47305 -0.47069 -0.46802 Alpha occ. eigenvalues -- -0.45907 -0.45782 -0.45652 -0.45060 -0.44698 Alpha occ. eigenvalues -- -0.44078 -0.43119 -0.42828 -0.42329 -0.41395 Alpha occ. eigenvalues -- -0.40716 -0.40347 -0.40075 -0.39329 -0.38926 Alpha occ. eigenvalues -- -0.38458 -0.38355 -0.37805 -0.37101 -0.36439 Alpha occ. eigenvalues -- -0.36110 -0.35979 -0.32573 -0.32151 -0.31444 Alpha occ. eigenvalues -- -0.31038 -0.30932 -0.30682 -0.29337 -0.28800 Alpha occ. eigenvalues -- -0.28240 -0.26606 -0.25176 Alpha virt. eigenvalues -- -0.07597 -0.04446 -0.03430 -0.02702 -0.01513 Alpha virt. eigenvalues -- -0.00739 -0.00462 -0.00043 0.00781 0.01133 Alpha virt. eigenvalues -- 0.01441 0.01596 0.01766 0.01920 0.02231 Alpha virt. eigenvalues -- 0.02925 0.03107 0.03200 0.03406 0.03546 Alpha virt. eigenvalues -- 0.03644 0.04244 0.04755 0.05018 0.05292 Alpha virt. eigenvalues -- 0.05808 0.05890 0.06158 0.06249 0.06892 Alpha virt. eigenvalues -- 0.07016 0.07174 0.07754 0.07980 0.08143 Alpha virt. eigenvalues -- 0.08500 0.08745 0.08866 0.09121 0.09604 Alpha virt. eigenvalues -- 0.09878 0.10028 0.10605 0.10638 0.10862 Alpha virt. eigenvalues -- 0.11074 0.11187 0.11393 0.11655 0.11858 Alpha virt. eigenvalues -- 0.11965 0.12360 0.12507 0.12747 0.12919 Alpha virt. eigenvalues -- 0.12962 0.13252 0.13291 0.13455 0.13689 Alpha virt. eigenvalues -- 0.13758 0.14028 0.14175 0.14228 0.14395 Alpha virt. eigenvalues -- 0.14709 0.14912 0.15065 0.15246 0.15636 Alpha virt. eigenvalues -- 0.15797 0.15944 0.16176 0.16298 0.16517 Alpha virt. eigenvalues -- 0.16785 0.16991 0.17035 0.17400 0.17668 Alpha virt. eigenvalues -- 0.17965 0.17992 0.18034 0.18433 0.18721 Alpha virt. eigenvalues -- 0.18908 0.19249 0.19363 0.19491 0.19772 Alpha virt. eigenvalues -- 0.19808 0.20151 0.20436 0.20762 0.21027 Alpha virt. eigenvalues -- 0.21203 0.21368 0.21600 0.21764 0.21977 Alpha virt. eigenvalues -- 0.22459 0.22505 0.22859 0.23177 0.23322 Alpha virt. eigenvalues -- 0.23640 0.23726 0.24036 0.24230 0.24466 Alpha virt. eigenvalues -- 0.24876 0.25101 0.25251 0.25365 0.25514 Alpha virt. eigenvalues -- 0.25639 0.25902 0.26078 0.26115 0.26722 Alpha virt. eigenvalues -- 0.26877 0.26906 0.27058 0.27265 0.27463 Alpha virt. eigenvalues -- 0.27703 0.27875 0.28076 0.28222 0.28471 Alpha virt. eigenvalues -- 0.28630 0.28727 0.28939 0.29269 0.29524 Alpha virt. eigenvalues -- 0.29676 0.29956 0.30072 0.30207 0.30516 Alpha virt. eigenvalues -- 0.30898 0.31074 0.31171 0.31778 0.31990 Alpha virt. eigenvalues -- 0.32060 0.32318 0.32487 0.32889 0.33131 Alpha virt. eigenvalues -- 0.33727 0.34042 0.34163 0.34306 0.34479 Alpha virt. eigenvalues -- 0.34687 0.35107 0.35284 0.35629 0.35967 Alpha virt. eigenvalues -- 0.36382 0.36437 0.36866 0.37037 0.37663 Alpha virt. eigenvalues -- 0.37814 0.38503 0.38719 0.38876 0.39177 Alpha virt. eigenvalues -- 0.39489 0.39629 0.40064 0.40494 0.40957 Alpha virt. eigenvalues -- 0.41093 0.41475 0.41736 0.41996 0.42202 Alpha virt. eigenvalues -- 0.42310 0.42425 0.42747 0.43262 0.43561 Alpha virt. eigenvalues -- 0.44132 0.44222 0.44840 0.45133 0.45483 Alpha virt. eigenvalues -- 0.45785 0.45878 0.46166 0.46744 0.47057 Alpha virt. eigenvalues -- 0.47289 0.47688 0.47815 0.48010 0.48465 Alpha virt. eigenvalues -- 0.48599 0.48854 0.49288 0.49700 0.50074 Alpha virt. eigenvalues -- 0.50412 0.50466 0.50718 0.51383 0.51812 Alpha virt. eigenvalues -- 0.52046 0.52362 0.52466 0.52664 0.53269 Alpha virt. eigenvalues -- 0.53875 0.54343 0.54460 0.54937 0.55418 Alpha virt. eigenvalues -- 0.55836 0.55960 0.56423 0.56597 0.56922 Alpha virt. eigenvalues -- 0.57137 0.57373 0.58363 0.58749 0.58876 Alpha virt. eigenvalues -- 0.59227 0.59980 0.60146 0.60342 0.60688 Alpha virt. eigenvalues -- 0.60795 0.61192 0.61401 0.61982 0.62524 Alpha virt. eigenvalues -- 0.62685 0.62887 0.63139 0.63649 0.64102 Alpha virt. eigenvalues -- 0.64232 0.64480 0.64941 0.65513 0.65639 Alpha virt. eigenvalues -- 0.66003 0.66404 0.66571 0.67035 0.67208 Alpha virt. eigenvalues -- 0.67782 0.67982 0.68250 0.68375 0.68700 Alpha virt. eigenvalues -- 0.69068 0.69474 0.69814 0.70179 0.70284 Alpha virt. eigenvalues -- 0.70603 0.71279 0.71632 0.71790 0.72525 Alpha virt. eigenvalues -- 0.72801 0.73154 0.73458 0.73762 0.74306 Alpha virt. eigenvalues -- 0.74396 0.74667 0.74822 0.75014 0.75383 Alpha virt. eigenvalues -- 0.75686 0.75994 0.76248 0.76882 0.77118 Alpha virt. eigenvalues -- 0.77391 0.77552 0.77969 0.78469 0.78627 Alpha virt. eigenvalues -- 0.78766 0.79127 0.79461 0.79863 0.80119 Alpha virt. eigenvalues -- 0.80281 0.80857 0.81497 0.81547 0.82179 Alpha virt. eigenvalues -- 0.82396 0.82559 0.82893 0.83123 0.83500 Alpha virt. eigenvalues -- 0.83832 0.84042 0.84254 0.84832 0.84982 Alpha virt. eigenvalues -- 0.85622 0.85931 0.86338 0.86611 0.87390 Alpha virt. eigenvalues -- 0.87526 0.87767 0.88325 0.88462 0.88902 Alpha virt. eigenvalues -- 0.89313 0.89473 0.89664 0.89815 0.90422 Alpha virt. eigenvalues -- 0.90485 0.90705 0.91132 0.91368 0.91693 Alpha virt. eigenvalues -- 0.91916 0.92305 0.92910 0.93354 0.93664 Alpha virt. eigenvalues -- 0.93857 0.94142 0.94305 0.95151 0.95252 Alpha virt. eigenvalues -- 0.95719 0.95910 0.96136 0.96830 0.96980 Alpha virt. eigenvalues -- 0.97306 0.97567 0.98294 0.98447 0.98786 Alpha virt. eigenvalues -- 0.99278 0.99835 1.00122 1.00385 1.00801 Alpha virt. eigenvalues -- 1.00953 1.01202 1.01604 1.02411 1.03029 Alpha virt. eigenvalues -- 1.03334 1.03600 1.03727 1.04417 1.04715 Alpha virt. eigenvalues -- 1.05186 1.05716 1.06119 1.06401 1.06656 Alpha virt. eigenvalues -- 1.07011 1.07895 1.08199 1.08586 1.09055 Alpha virt. eigenvalues -- 1.09562 1.10291 1.10611 1.10874 1.11435 Alpha virt. eigenvalues -- 1.11537 1.12209 1.12410 1.12902 1.13180 Alpha virt. eigenvalues -- 1.14098 1.14883 1.15927 1.16153 1.16589 Alpha virt. eigenvalues -- 1.17074 1.17932 1.18105 1.18617 1.19167 Alpha virt. eigenvalues -- 1.19364 1.19687 1.20623 1.20834 1.21505 Alpha virt. eigenvalues -- 1.21789 1.21910 1.23095 1.23489 1.23852 Alpha virt. eigenvalues -- 1.24183 1.25064 1.25371 1.26006 1.26274 Alpha virt. eigenvalues -- 1.27112 1.27608 1.27997 1.28333 1.29017 Alpha virt. eigenvalues -- 1.30211 1.30549 1.30821 1.31542 1.31803 Alpha virt. eigenvalues -- 1.32808 1.33435 1.34154 1.34718 1.34786 Alpha virt. eigenvalues -- 1.35486 1.35947 1.36376 1.37095 1.37562 Alpha virt. eigenvalues -- 1.37857 1.39482 1.39747 1.40104 1.40687 Alpha virt. eigenvalues -- 1.41152 1.42135 1.42442 1.42973 1.43069 Alpha virt. eigenvalues -- 1.43852 1.44342 1.44575 1.44909 1.45410 Alpha virt. eigenvalues -- 1.46308 1.46364 1.46652 1.47379 1.48125 Alpha virt. eigenvalues -- 1.48752 1.49053 1.50102 1.50220 1.51222 Alpha virt. eigenvalues -- 1.51447 1.52601 1.52745 1.53204 1.53554 Alpha virt. eigenvalues -- 1.54124 1.54254 1.55364 1.56948 1.57531 Alpha virt. eigenvalues -- 1.58089 1.58429 1.58666 1.59190 1.60267 Alpha virt. eigenvalues -- 1.61313 1.61749 1.62467 1.63143 1.64793 Alpha virt. eigenvalues -- 1.65444 1.65964 1.67774 1.68175 1.68469 Alpha virt. eigenvalues -- 1.69135 1.69586 1.70150 1.71846 1.72296 Alpha virt. eigenvalues -- 1.72500 1.73581 1.73826 1.74568 1.75048 Alpha virt. eigenvalues -- 1.76805 1.77997 1.78282 1.78689 1.80252 Alpha virt. eigenvalues -- 1.80590 1.80803 1.81493 1.82459 1.83096 Alpha virt. eigenvalues -- 1.84486 1.85380 1.85928 1.87219 1.87888 Alpha virt. eigenvalues -- 1.88319 1.88996 1.89625 1.90045 1.91170 Alpha virt. eigenvalues -- 1.91297 1.92207 1.93791 1.95299 1.96632 Alpha virt. eigenvalues -- 1.97469 1.97871 1.99235 2.00340 2.00600 Alpha virt. eigenvalues -- 2.01022 2.02082 2.02778 2.03377 2.04714 Alpha virt. eigenvalues -- 2.05516 2.05628 2.07089 2.07336 2.08171 Alpha virt. eigenvalues -- 2.09290 2.09793 2.10577 2.11010 2.11768 Alpha virt. eigenvalues -- 2.12585 2.13617 2.15270 2.16318 2.17854 Alpha virt. eigenvalues -- 2.18182 2.18986 2.19773 2.20233 2.21151 Alpha virt. eigenvalues -- 2.22956 2.24687 2.26362 2.27069 2.28196 Alpha virt. eigenvalues -- 2.28749 2.30540 2.31627 2.32039 2.32711 Alpha virt. eigenvalues -- 2.34089 2.35631 2.37257 2.38024 2.38616 Alpha virt. eigenvalues -- 2.39579 2.40292 2.41326 2.42706 2.43135 Alpha virt. eigenvalues -- 2.44256 2.46441 2.46948 2.47428 2.48939 Alpha virt. eigenvalues -- 2.49266 2.50512 2.51714 2.52503 2.54203 Alpha virt. eigenvalues -- 2.54575 2.55554 2.55966 2.57067 2.57460 Alpha virt. eigenvalues -- 2.58931 2.60264 2.62100 2.62859 2.63637 Alpha virt. eigenvalues -- 2.65453 2.66450 2.68196 2.69196 2.69475 Alpha virt. eigenvalues -- 2.70408 2.71905 2.72863 2.75787 2.77289 Alpha virt. eigenvalues -- 2.78775 2.80649 2.81328 2.84495 2.85263 Alpha virt. eigenvalues -- 2.85386 2.87224 2.90328 2.90524 2.91183 Alpha virt. eigenvalues -- 2.91322 2.91614 2.92727 2.93169 2.93802 Alpha virt. eigenvalues -- 2.94838 2.95653 2.96078 2.97269 2.97876 Alpha virt. eigenvalues -- 2.98331 2.98706 2.99602 3.00143 3.00427 Alpha virt. eigenvalues -- 3.03372 3.03841 3.05561 3.05683 3.06753 Alpha virt. eigenvalues -- 3.09456 3.09815 3.10911 3.11823 3.12482 Alpha virt. eigenvalues -- 3.13503 3.14708 3.15656 3.16061 3.17001 Alpha virt. eigenvalues -- 3.17280 3.18169 3.19060 3.20385 3.20703 Alpha virt. eigenvalues -- 3.21068 3.21786 3.23608 3.24704 3.25228 Alpha virt. eigenvalues -- 3.26074 3.27832 3.28537 3.29413 3.29928 Alpha virt. eigenvalues -- 3.31229 3.31662 3.31738 3.33128 3.33367 Alpha virt. eigenvalues -- 3.34556 3.35039 3.35663 3.36693 3.37790 Alpha virt. eigenvalues -- 3.37814 3.38451 3.39201 3.39873 3.41321 Alpha virt. eigenvalues -- 3.41498 3.42005 3.42427 3.43096 3.43202 Alpha virt. eigenvalues -- 3.44218 3.44596 3.45626 3.46216 3.46601 Alpha virt. eigenvalues -- 3.46880 3.47710 3.48049 3.48883 3.49760 Alpha virt. eigenvalues -- 3.49793 3.50197 3.51056 3.51230 3.52027 Alpha virt. eigenvalues -- 3.52632 3.53778 3.54534 3.55113 3.56090 Alpha virt. eigenvalues -- 3.56316 3.57143 3.57741 3.58632 3.59478 Alpha virt. eigenvalues -- 3.60133 3.60353 3.60641 3.61446 3.61923 Alpha virt. eigenvalues -- 3.62065 3.62511 3.63385 3.63759 3.64114 Alpha virt. eigenvalues -- 3.65328 3.65472 3.66211 3.66545 3.67527 Alpha virt. eigenvalues -- 3.67553 3.68064 3.68759 3.69466 3.69650 Alpha virt. eigenvalues -- 3.70728 3.71223 3.71397 3.71914 3.72778 Alpha virt. eigenvalues -- 3.73908 3.74068 3.74183 3.74797 3.76223 Alpha virt. eigenvalues -- 3.76318 3.77737 3.78852 3.79455 3.79848 Alpha virt. eigenvalues -- 3.80117 3.80553 3.81392 3.82416 3.83024 Alpha virt. eigenvalues -- 3.84069 3.85167 3.86159 3.86523 3.87259 Alpha virt. eigenvalues -- 3.88109 3.89403 3.89922 3.90291 3.90731 Alpha virt. eigenvalues -- 3.91804 3.92217 3.93563 3.94344 3.95052 Alpha virt. eigenvalues -- 3.95526 3.97157 3.99364 4.00067 4.00349 Alpha virt. eigenvalues -- 4.03294 4.03456 4.03978 4.04710 4.06153 Alpha virt. eigenvalues -- 4.07408 4.08110 4.09310 4.09549 4.10106 Alpha virt. eigenvalues -- 4.10307 4.10971 4.11846 4.13395 4.14630 Alpha virt. eigenvalues -- 4.15530 4.15740 4.18204 4.18948 4.19415 Alpha virt. eigenvalues -- 4.20959 4.22648 4.22744 4.24263 4.25860 Alpha virt. eigenvalues -- 4.27850 4.28230 4.32445 4.34486 4.35926 Alpha virt. eigenvalues -- 4.39176 4.42770 4.44909 4.46517 4.53656 Alpha virt. eigenvalues -- 4.54364 4.55101 4.57282 4.59544 4.62122 Alpha virt. eigenvalues -- 4.67688 4.70858 4.71927 4.78634 4.81811 Alpha virt. eigenvalues -- 4.83391 4.84610 4.84863 4.87783 4.89352 Alpha virt. eigenvalues -- 4.92530 4.98301 5.01524 5.03944 5.06301 Alpha virt. eigenvalues -- 5.07702 5.09634 5.10774 5.12472 5.13545 Alpha virt. eigenvalues -- 5.13813 5.15703 5.17367 5.20076 5.20772 Alpha virt. eigenvalues -- 5.23998 5.25591 5.29031 5.31407 5.32325 Alpha virt. eigenvalues -- 5.35881 5.38416 5.40728 5.43941 5.49681 Alpha virt. eigenvalues -- 5.55870 5.57192 5.63784 5.66597 5.74355 Alpha virt. eigenvalues -- 5.77579 5.83437 5.98616 6.01550 6.41230 Alpha virt. eigenvalues -- 6.49061 6.56111 6.67914 6.83171 6.90146 Alpha virt. eigenvalues -- 7.03407 7.16497 7.20712 7.32412 7.55849 Alpha virt. eigenvalues -- 8.22393 8.29014 8.29777 8.30403 8.32529 Alpha virt. eigenvalues -- 8.33435 8.38178 8.38765 8.39399 8.40869 Alpha virt. eigenvalues -- 8.43435 8.44437 8.45641 8.46434 8.46840 Alpha virt. eigenvalues -- 8.49998 8.52391 8.52593 8.53559 8.54494 Alpha virt. eigenvalues -- 8.55452 8.56204 8.57100 8.58480 8.58751 Alpha virt. eigenvalues -- 8.60146 8.61379 8.62165 8.63178 8.65688 Alpha virt. eigenvalues -- 8.69499 8.70237 8.70833 8.72831 8.73187 Alpha virt. eigenvalues -- 8.74444 8.74684 8.78038 8.79407 8.80225 Alpha virt. eigenvalues -- 8.80609 8.82052 8.82945 8.85090 8.87810 Alpha virt. eigenvalues -- 8.88410 8.89941 8.91585 8.93919 8.94723 Alpha virt. eigenvalues -- 8.98505 9.01633 9.11728 9.18912 9.23231 Alpha virt. eigenvalues -- 9.25391 9.29191 9.32238 9.54694 9.62593 Alpha virt. eigenvalues -- 9.79749 9.84649 17.44568 17.83959 17.95407 Alpha virt. eigenvalues -- 23.81454 23.84463 23.97654 24.02384 24.09450 Alpha virt. eigenvalues -- 24.11487 24.13314 24.13736 24.14829 24.16853 Alpha virt. eigenvalues -- 24.17833 24.18617 24.19805 24.21709 24.25360 Alpha virt. eigenvalues -- 24.27333 24.28991 24.30200 24.31298 24.35599 Alpha virt. eigenvalues -- 24.36204 24.40023 35.73253 35.74901 35.85205 Alpha virt. eigenvalues -- 35.87506 35.99052 50.32136 67.02498 67.06791 Alpha virt. eigenvalues -- 189.64379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.281986 -0.007313 0.000012 0.014797 -0.018181 -0.004309 2 F -0.007313 9.255700 0.000189 -0.004333 -0.001756 -0.002095 3 F 0.000012 0.000189 9.352918 0.003039 0.000705 0.000122 4 O 0.014797 -0.004333 0.003039 8.520974 0.057249 -0.030493 5 N -0.018181 -0.001756 0.000705 0.057249 6.898336 -0.371651 6 N -0.004309 -0.002095 0.000122 -0.030493 -0.371651 7.643224 7 N 0.000044 -0.000093 0.000932 -0.005543 0.074072 -0.031358 8 N -0.209608 0.000115 -0.000030 0.033760 -0.010068 0.005784 9 N 0.000053 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.006093 -0.002358 0.001078 0.018627 0.032694 0.223533 11 C -0.008690 -0.010586 -0.011930 -0.025609 0.253375 -0.161155 12 C 0.253632 -0.078386 -0.000956 -0.078279 -0.614225 -0.093896 13 C 0.167969 -0.122113 -0.038879 0.111136 -0.124348 0.002178 14 C 0.203785 -0.032387 0.003900 -0.089607 0.007300 -0.044852 15 C -0.182410 -0.027916 -0.004380 0.115095 -0.003950 -0.001334 16 C -1.845972 0.030597 0.000171 0.023753 0.012959 -0.002456 17 C -3.658903 -0.002027 -0.000004 -0.065834 0.000795 0.022995 18 C 3.106625 0.005358 0.000013 -0.030427 0.012155 -0.021340 19 C -0.016910 -0.000000 -0.000000 -0.000220 -0.000245 0.000291 20 C 0.317805 -0.000051 -0.000002 0.012661 0.002012 -0.001947 21 C -0.247777 -0.000024 -0.000000 0.000575 0.000060 0.001787 22 C -0.035310 -0.000002 -0.000000 0.002989 -0.000308 0.000215 23 C -0.039302 -0.000002 0.000000 0.001391 -0.000946 0.000851 24 C -0.065838 -0.000004 0.000002 -0.007710 0.000963 -0.000490 25 C 0.362151 0.000066 -0.000002 0.026306 -0.001283 -0.006666 26 C -0.037267 0.028333 -0.058438 -0.053093 0.057412 0.113226 27 C 0.053684 0.025629 -0.031205 -0.040913 0.204914 0.066402 28 C 0.022451 -0.002713 0.257644 0.073028 0.059850 -0.004310 29 C -0.006286 0.086820 -0.171788 0.029578 0.037469 0.014006 30 C -0.028096 0.030732 0.028469 -0.014403 0.039991 -0.011851 31 C -0.115613 0.141060 0.021908 -0.055909 0.108151 0.000506 32 H 0.000447 -0.000058 -0.000026 0.001287 0.019307 -0.047008 33 H -0.000139 0.003437 -0.001176 -0.001684 -0.083815 0.009263 34 H 0.005585 -0.002103 0.000704 0.015807 -0.094928 0.122544 35 H -0.163980 0.021360 0.000182 -0.012390 -0.000217 -0.009458 36 H -0.212189 -0.000037 -0.000000 -0.000222 -0.000900 0.000651 37 H 0.017734 0.000003 0.000000 -0.000192 0.000277 -0.000191 38 H 0.000275 -0.000000 0.000000 0.000027 0.000004 0.000008 39 H 0.000170 0.000000 -0.000000 -0.000329 -0.000100 0.000419 40 H 0.001238 0.000048 -0.000012 0.001199 0.004847 -0.009498 41 H -0.000397 -0.001512 -0.025776 -0.002500 0.015186 -0.016816 42 H 0.000020 -0.001569 -0.015330 -0.000502 0.000089 -0.000164 43 H 0.001072 -0.025912 -0.001706 0.000152 -0.001808 0.000290 44 H -0.001904 0.001509 -0.000149 0.004354 0.028207 -0.020295 45 H -0.097551 -0.003448 0.000050 0.002933 -0.090517 0.044463 46 H -0.003795 -0.001383 0.000881 -0.013320 -0.002596 0.001850 47 H -0.013147 0.000408 -0.000249 0.000047 -0.000312 0.000486 48 H 0.000599 0.003155 -0.001514 0.005596 0.001472 -0.001935 7 8 9 10 11 12 1 S 0.000044 -0.209608 0.000053 0.006093 -0.008690 0.253632 2 F -0.000093 0.000115 0.000000 -0.002358 -0.010586 -0.078386 3 F 0.000932 -0.000030 0.000000 0.001078 -0.011930 -0.000956 4 O -0.005543 0.033760 -0.000000 0.018627 -0.025609 -0.078279 5 N 0.074072 -0.010068 0.000000 0.032694 0.253375 -0.614225 6 N -0.031358 0.005784 -0.000000 0.223533 -0.161155 -0.093896 7 N 7.056333 -0.000388 0.000000 0.274342 0.053528 0.075425 8 N -0.000388 7.138005 0.000036 0.002512 0.003001 0.169484 9 N 0.000000 0.000036 7.076291 0.000000 -0.000000 -0.000002 10 C 0.274342 0.002512 0.000000 5.082311 -0.285398 -0.102359 11 C 0.053528 0.003001 -0.000000 -0.285398 6.443552 -1.226536 12 C 0.075425 0.169484 -0.000002 -0.102359 -1.226536 14.250692 13 C 0.007308 0.013979 -0.000007 -0.017060 0.295790 -2.456904 14 C 0.011268 -0.301584 0.000025 -0.029315 -0.056931 0.813679 15 C 0.001227 0.137621 -0.000001 0.002187 -0.021962 -0.183221 16 C 0.004553 0.383504 -0.000168 -0.019650 0.021148 0.141736 17 C -0.000450 0.085015 -0.000135 -0.005408 0.006915 -0.121247 18 C 0.000871 -0.274413 -0.003896 0.002754 -0.014817 -0.123092 19 C -0.000003 -0.002322 -0.299180 -0.000186 0.000072 0.000890 20 C 0.000077 -0.227101 0.032379 -0.000956 0.000389 0.007355 21 C -0.000074 -0.110195 0.001226 -0.000764 0.000403 -0.009200 22 C -0.000014 -0.032492 -0.056018 -0.000193 0.000264 0.004633 23 C 0.000003 0.017718 0.629722 -0.000102 -0.000090 0.005774 24 C 0.000005 0.049166 -0.033763 -0.000522 0.001045 -0.005509 25 C -0.000046 0.132667 0.003768 0.003623 -0.000772 0.041243 26 C -0.014001 0.042114 -0.000003 0.049331 0.223263 -1.928144 27 C -0.012121 -0.022868 0.000000 0.040185 0.013374 -1.572604 28 C 0.017577 -0.002507 0.000000 0.019924 -0.152912 0.266431 29 C -0.008298 0.000899 -0.000000 0.001958 0.070767 -0.323497 30 C 0.001764 -0.006578 0.000000 -0.003994 -0.006537 -0.563993 31 C -0.005723 0.002790 -0.000000 -0.004250 0.009808 -0.903540 32 H -0.024192 0.000215 0.000000 0.413178 -0.038953 0.053345 33 H -0.009517 0.000019 0.000000 -0.035238 0.373776 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-0.013147 0.000599 2 F -0.025912 0.001509 -0.003448 -0.001383 0.000408 0.003155 3 F -0.001706 -0.000149 0.000050 0.000881 -0.000249 -0.001514 4 O 0.000152 0.004354 0.002933 -0.013320 0.000047 0.005596 5 N -0.001808 0.028207 -0.090517 -0.002596 -0.000312 0.001472 6 N 0.000290 -0.020295 0.044463 0.001850 0.000486 -0.001935 7 N 0.000182 -0.006378 0.005643 -0.000047 0.000064 0.000219 8 N -0.000172 0.017596 -0.045804 -0.017594 0.012955 0.008925 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000217 0.006551 -0.034378 -0.001550 0.000285 0.001102 11 C 0.000703 0.038183 0.021088 0.005556 -0.001024 -0.009252 12 C 0.005172 0.428403 0.195407 -0.021891 -0.031168 0.019916 13 C 0.009179 -0.169334 -0.084616 -0.016641 -0.008113 0.009082 14 C -0.002440 0.026488 0.098364 0.009911 -0.110160 -0.162643 15 C 0.003604 0.010620 -0.081081 0.316050 0.557514 0.516465 16 C -0.003284 -0.012549 0.262826 0.042800 0.002004 -0.098604 17 C -0.000062 -0.006902 0.068803 -0.009493 0.020855 -0.009837 18 C -0.000559 0.004000 -0.110186 -0.013546 -0.050501 0.004061 19 C 0.000000 0.000067 0.001533 0.000036 0.000004 -0.000008 20 C -0.000021 -0.001334 0.006294 -0.002210 -0.003938 0.002724 21 C -0.000014 -0.000794 0.000664 0.002175 -0.002268 0.000180 22 C -0.000001 -0.000133 -0.000865 0.000667 -0.000237 0.000074 23 C 0.000001 -0.000036 0.004733 0.001077 -0.000195 -0.000139 24 C 0.000007 0.000498 0.005774 0.000035 0.001995 -0.001608 25 C 0.000028 0.000515 -0.014371 0.007303 0.001247 -0.002291 26 C -0.006524 0.005814 -0.088762 0.041686 0.023465 0.013964 27 C 0.010913 -0.020020 0.014954 0.011194 -0.002662 0.031522 28 C -0.002915 -0.005187 0.004911 -0.009153 -0.009552 -0.004926 29 C -0.113822 0.007813 -0.001570 -0.001969 0.003043 0.011562 30 C 0.386128 0.036946 -0.014368 0.001881 0.004425 0.014049 31 C -0.016156 0.029226 -0.037220 -0.005085 0.018980 0.055301 32 H -0.000046 0.002251 -0.005770 -0.000143 0.000016 0.000039 33 H -0.000360 -0.025281 0.020227 0.000228 -0.000274 -0.000550 34 H 0.000169 -0.010489 0.039865 0.013453 -0.000819 -0.005807 35 H -0.006140 -0.028845 0.027561 0.008366 -0.033919 -0.017254 36 H -0.000003 -0.000865 -0.001020 -0.000678 0.001296 -0.000440 37 H 0.000000 0.000230 0.000269 0.000372 -0.000370 0.000021 38 H 0.000000 -0.000009 -0.000129 -0.000039 0.000031 -0.000000 39 H -0.000000 -0.000007 0.000020 0.000282 -0.000045 -0.000024 40 H 0.000002 0.001121 -0.005776 -0.008154 0.002258 0.001184 41 H 0.001377 0.001316 -0.007315 -0.002885 0.000010 -0.000315 42 H -0.000648 -0.000022 -0.000283 -0.000142 0.000093 -0.000716 43 H 0.698687 -0.002964 0.000811 0.000328 0.000216 -0.001866 44 H -0.002964 0.768560 -0.126855 -0.003855 0.001689 0.004043 45 H 0.000811 -0.126855 0.876379 0.009559 -0.004854 -0.007436 46 H 0.000328 -0.003855 0.009559 0.681955 -0.028162 -0.050916 47 H 0.000216 0.001689 -0.004854 -0.028162 0.621691 -0.006823 48 H -0.001866 0.004043 -0.007436 -0.050916 -0.006823 0.651111 Mulliken charges: 1 1 S -0.797339 2 F -0.304339 3 F -0.309363 4 O -0.542846 5 N 0.492304 6 N -0.379522 7 N -0.468347 8 N -0.019471 9 N -0.340914 10 C 0.366060 11 C 0.229665 12 C -0.519955 13 C 0.009809 14 C -0.075642 15 C -0.459341 16 C 1.228243 17 C 0.731811 18 C -0.340260 19 C -0.834620 20 C 0.847267 21 C -0.213061 22 C -0.355215 23 C 1.249719 24 C -0.528219 25 C 0.016447 26 C 0.549507 27 C -0.308646 28 C -0.072295 29 C 0.176551 30 C -0.376973 31 C 0.202580 32 H -0.017131 33 H 0.008505 34 H 0.571023 35 H 0.087621 36 H 0.006874 37 H 0.007259 38 H 0.045557 39 H 0.058116 40 H -0.048097 41 H -0.000230 42 H 0.069185 43 H 0.068619 44 H 0.018206 45 H 0.151045 46 H 0.057601 47 H 0.033716 48 H 0.028538 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.797339 2 F -0.304339 3 F -0.309363 4 O 0.028177 5 N 0.492304 6 N -0.379522 7 N -0.468347 8 N -0.019471 9 N -0.340914 10 C 0.348929 11 C 0.238170 12 C -0.350705 13 C 0.009809 14 C 0.011979 15 C -0.339487 16 C 1.228243 17 C 0.738685 18 C -0.340260 19 C -0.834620 20 C 0.847267 21 C -0.205802 22 C -0.309658 23 C 1.249719 24 C -0.470103 25 C -0.031650 26 C 0.549507 27 C -0.308876 28 C -0.072295 29 C 0.245736 30 C -0.308354 31 C 0.202580 Electronic spatial extent (au): = 99919.6718 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3722 Y= 0.9227 Z= -3.2382 Tot= 12.8221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.6495 YY= -195.1922 ZZ= -237.5644 XY= -100.7910 XZ= -92.7686 YZ= -4.9433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4859 YY= 16.9432 ZZ= -25.4290 XY= -100.7910 XZ= -92.7686 YZ= -4.9433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.3081 YYY= -5135.2778 ZZZ= -3984.6914 XYY= -1039.7529 XXY= -1695.9992 XXZ= -1227.2782 XZZ= -1031.4327 YZZ= -1560.7681 YYZ= -1195.4763 XYZ= -579.4496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4163.9624 YYYY= -94597.0339 ZZZZ= -60102.0772 XXXY= -2305.9120 XXXZ= -2929.7099 YYYX= -12115.2856 YYYZ= -27318.9349 ZZZX= -12784.7319 ZZZY= -24127.7980 XXYY= -16316.2417 XXZZ= -11072.8794 YYZZ= -21698.7149 XXYZ= -8501.4932 YYXZ= -5127.3997 ZZXY= -5581.1063 N-N= 3.122950883547D+03 E-N=-1.045216862294D+04 KE= 1.788237524422D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\28-Feb-2024\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,0,-2.96 4515,7.976948,6.695877\F,0,-1.993768,10.815517,2.800097\F,0,2.388002,9 .358647,-0.035179\O,0,1.080971,8.426197,4.480681\N,0,1.111591,11.20480 9,5.090109\N,0,2.123545,10.932238,5.938791\N,0,2.68938,12.6254,4.55173 9\N,0,-0.489883,7.380827,6.490545\N,0,3.765746,4.211907,11.969814\C,0, 3.042737,11.808906,5.576655\C,0,1.465906,12.211271,4.27213\C,0,-0.1102 8,10.43404,5.116553\C,0,-0.055152,9.193703,4.184744\C,0,-1.353014,8.34 3196,4.379385\C,0,-1.366643,7.119364,3.456406\C,0,-1.476257,7.894443,5 .808791\C,0,-2.183985,7.277407,8.05079\C,0,-0.86478,7.031654,7.769282\ C,0,2.980462,4.691936,11.259668\C,0,0.122769,6.436821,8.679323\C,0,-0. 115467,6.359772,10.059214\C,0,0.815417,5.786048,10.908554\C,0,2.015123 ,5.281619,10.386993\C,0,2.268614,5.359709,9.011275\C,0,1.327927,5.9327 99,8.17069\C,0,0.069553,9.646427,2.735328\C,0,1.185951,9.288719,1.9789 75\C,0,1.300798,9.718919,0.666415\C,0,0.337344,10.504867,0.054684\C,0, -0.781145,10.868675,0.79692\C,0,-0.894115,10.438534,2.108587\H,0,4.000 737,11.864029,6.076388\H,0,0.809919,12.608169,3.509856\H,0,0.896688,7. 978653,5.329822\H,0,-2.211441,8.977892,4.142845\H,0,-2.73397,7.070126, 8.957613\H,0,-1.029361,6.76632,10.47966\H,0,0.623656,5.733432,11.97478 6\H,0,3.196936,4.969063,8.608393\H,0,1.518728,5.986898,7.104749\H,0,1. 958571,8.674411,2.424213\H,0,0.461072,10.822337,-0.974529\H,0,-1.56767 6,11.481691,0.370867\H,0,-0.94176,11.084261,4.839889\H,0,-0.250782,10. 109814,6.149149\H,0,-0.486059,6.498852,3.63839\H,0,-2.261375,6.517984, 3.635955\H,0,-1.366077,7.427761,2.408082\\Version=ES64L-G16RevA.03\HF= -1794.1463745\RMSD=8.252e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 1 days 4 hours 29 minutes 55.7 seconds. Elapsed time: 0 days 7 hours 8 minutes 4.1 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 17:05:59 2024.