Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-130298.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= 130300. 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 21-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=aceton itrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96548 7.97945 6.69921 F -1.9934 10.81714 2.79004 F 2.39126 9.34536 -0.04154 O 1.08378 8.42827 4.48048 N 1.11092 11.21448 5.09075 N 2.12543 10.94117 5.93923 N 2.68143 12.65096 4.56565 N -0.48931 7.38011 6.4923 N 3.76627 4.19984 11.97237 C 3.03973 11.82737 5.58447 C 1.45993 12.23151 4.28159 C -0.10971 10.43903 5.11413 C -0.0532 9.19632 4.18253 C -1.35252 8.34449 4.37965 C -1.3697 7.11935 3.4559 C -1.47529 7.89566 5.81022 C -2.18365 7.27766 8.05428 C -0.86402 7.03041 7.77216 C 2.98117 4.68189 11.26223 C 0.12365 6.4337 8.68193 C -0.11057 6.36294 10.06367 C 0.82004 5.7871 10.91287 C 2.01634 5.27374 10.38995 C 2.26593 5.34572 9.01231 C 1.32551 5.92097 8.17196 C 0.07178 9.64598 2.7307 C 1.18831 9.28486 1.97458 C 1.30296 9.70954 0.65956 C 0.33908 10.49322 0.04414 C -0.77946 10.86059 0.78569 C -0.89199 10.43612 2.09996 H 3.99723 11.88434 6.08503 H 0.80208 12.63198 3.52296 H 0.89858 7.98067 5.33005 H -2.21088 8.97939 4.14396 H -2.73384 7.07001 8.96085 H -1.02066 6.77634 10.48566 H 0.63086 5.73983 11.97983 H 3.19089 4.94871 8.60788 H 1.51401 5.96983 7.1054 H 1.96097 8.67212 2.42167 H 0.46219 10.80623 -0.98653 H -1.56601 11.47183 0.35707 H -0.94169 11.08788 4.83611 H -0.2518 10.11517 6.14651 H -0.48998 6.49703 3.63554 H -2.26506 6.5194 3.63753 H -1.37144 7.42734 2.4075 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979446 6.699205 2 9 0 -1.993400 10.817135 2.790042 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681434 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459934 12.231508 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344485 4.379649 15 6 0 -1.369704 7.119355 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277659 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262226 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362938 10.063666 22 6 0 0.820037 5.787095 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345723 9.012309 25 6 0 1.325506 5.920974 8.171957 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085031 33 1 0 0.802080 12.631984 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070012 8.960849 37 1 0 -1.020660 6.776336 10.485662 38 1 0 0.630857 5.739830 11.979834 39 1 0 3.190891 4.948706 8.607877 40 1 0 1.514012 5.969830 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986530 43 1 0 -1.566010 11.471825 0.357067 44 1 0 -0.941689 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265060 6.519396 3.637533 48 1 0 -1.371441 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717685 5.423024 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446982 3.884318 5.610105 2.852394 0.000000 6 N 5.938579 5.186282 6.195715 3.086688 1.350502 7 N 7.633000 5.326328 5.677801 4.515621 2.192191 8 N 2.556054 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699509 13.141581 9.011316 10.179039 10 C 7.218844 5.844811 6.183274 4.074114 2.083198 11 C 6.596147 4.018792 5.280786 3.826966 1.345691 12 C 4.088697 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886247 4.882663 1.404072 2.500603 14 C 2.848724 3.008584 5.879163 2.439828 3.848516 15 C 3.715545 3.808667 5.597504 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932703 4.268571 17 C 1.714640 6.346358 9.526144 4.977153 5.927498 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982869 7.642692 9.472002 4.748935 6.060294 21 C 4.699279 8.734445 10.829092 6.071580 7.054036 22 C 6.073834 9.959768 11.624503 6.958520 7.964810 23 C 6.764682 10.225741 11.204225 6.763325 8.012096 24 C 6.297186 9.316374 9.898741 5.606877 7.152274 25 C 4.981853 7.997033 8.962358 4.469004 6.128714 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666053 28 C 7.595395 4.078194 1.344831 4.035970 4.683709 29 C 7.844042 3.617363 2.352948 4.949713 5.155983 30 C 6.931760 2.343705 3.610220 4.799927 4.715113 31 C 5.611389 1.354436 4.068841 3.688089 3.682701 32 H 8.006537 6.919788 6.823522 4.796576 3.125392 33 H 6.777105 3.412558 5.102257 4.320580 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292963 6.231536 3.357353 4.114171 36 H 2.448624 7.257275 10.605984 6.040933 6.851021 37 H 4.423466 8.746248 11.360595 6.574180 7.303826 38 H 6.770122 10.822108 12.673295 7.979551 8.812593 39 H 7.122451 9.755129 9.735630 5.795059 7.480403 40 H 4.926397 7.377032 7.952519 3.622049 5.632733 41 H 6.561018 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504721 2.597774 5.994098 6.125424 43 H 7.374140 2.555513 4.510064 5.769500 5.444254 44 H 4.150810 2.316420 6.159255 3.361929 2.072213 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208529 4.651718 5.471331 2.630653 5.189882 47 H 3.463549 4.388918 6.572896 3.945770 5.962625 48 H 4.611344 3.467549 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975586 0.000000 11 C 2.203548 1.322380 5.676521 11.356713 2.087243 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970498 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172189 10.364941 6.792592 16 C 4.717727 6.437403 1.305059 8.894107 5.991221 17 C 6.038448 8.044366 2.306736 7.760535 7.354147 18 C 5.252660 7.378511 1.378670 6.862472 6.560186 19 C 8.261062 10.413452 6.486665 1.163212 9.126786 20 C 5.643295 7.882910 2.462904 5.393125 6.869457 21 C 6.555215 8.806963 3.732660 4.832392 7.736122 22 C 7.280492 9.532287 4.877857 3.510302 8.354863 23 C 7.206975 9.422740 5.089866 2.592215 8.190845 24 C 6.385339 8.562233 4.252119 3.510844 7.372962 25 C 5.552233 7.754782 2.871217 4.833503 6.672267 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181922 11.509089 4.787841 28 C 5.483451 5.080324 6.531407 12.822022 5.635272 29 C 6.176061 5.530506 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208800 31 C 4.909162 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151168 6.370479 9.683264 1.081943 33 H 3.232411 2.149313 6.169839 12.299595 3.147114 34 H 3.262025 5.057119 1.907287 8.163255 4.409801 35 H 5.086765 6.131311 3.322083 10.947809 6.144510 36 H 6.908585 8.932519 3.350791 7.717420 8.207711 37 H 6.921977 9.124866 4.073551 5.635897 8.125356 38 H 8.110275 10.341113 5.835952 3.493201 9.152130 39 H 6.645786 8.713426 4.891961 3.494518 7.515305 40 H 5.142759 7.242281 2.525487 5.647382 6.241136 41 H 4.189132 4.576778 4.923735 10.699352 4.595934 42 H 7.123954 6.257382 8.281094 14.916245 7.131935 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262762 3.955170 4.085978 10.978898 4.118082 45 H 2.525166 4.187267 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990133 9.638226 6.683539 47 H 6.642760 7.932544 3.470415 10.546409 7.752802 48 H 6.086722 6.954826 4.179227 11.326935 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798798 2.543852 1.566111 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969528 2.522581 1.504341 2.481250 17 C 7.214529 4.789566 4.817724 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670767 4.346688 19 C 10.394236 8.972027 8.928023 8.919939 9.263370 20 C 7.400215 5.369014 5.282798 4.933538 5.478286 21 C 8.386832 6.411897 6.528331 6.146302 6.769058 22 C 9.268964 7.492012 7.594918 7.344601 7.885188 23 C 9.275347 7.683392 7.629001 7.543365 7.934266 24 C 8.393053 6.839681 6.597897 6.599036 6.872936 25 C 7.414570 5.641187 5.342684 5.237063 5.562505 26 C 3.319220 2.518462 1.525002 2.538021 2.997935 27 C 3.752178 3.588007 2.534611 3.622775 3.664311 28 C 4.416342 4.729798 3.809705 4.770111 4.655283 29 C 4.715287 5.090102 4.354547 5.125932 5.093428 30 C 4.372145 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114036 2.564715 3.127942 3.614932 32 H 3.132215 4.460768 5.220241 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923667 2.470438 3.065844 35 H 4.906128 2.736189 2.168900 1.093366 2.154240 36 H 8.131680 5.747485 5.877017 4.951739 5.671662 37 H 8.625701 6.564945 6.820687 6.312893 7.046775 38 H 10.104067 8.352772 8.556472 8.275314 8.863564 39 H 8.645933 7.296842 6.939026 7.074730 7.214818 40 H 6.869164 5.155132 4.627047 4.613643 4.791248 41 H 4.047173 3.828714 2.726224 3.862669 3.817600 42 H 5.547977 6.138403 5.438437 6.176504 6.056734 43 H 5.013518 5.081059 4.701135 5.099706 5.346523 44 H 2.717198 1.091097 2.189653 2.811294 4.223434 45 H 3.299524 1.091278 2.177372 2.732894 4.178995 46 H 6.091290 4.227323 2.788576 2.170433 1.092466 47 H 6.849717 4.710568 3.515004 2.171270 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535710 1.469438 4.229914 0.000000 21 C 4.722661 3.028533 2.502844 3.717699 1.403231 22 C 5.979263 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425324 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290466 6.763031 27 C 4.872041 7.236138 6.550308 10.519606 7.365542 28 C 6.126829 8.529491 7.903322 11.853696 8.745299 29 C 6.579275 8.992564 8.553402 12.907270 9.546596 30 C 5.875444 8.224442 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616152 11.491721 7.770022 32 H 6.777426 7.956291 7.073802 8.928101 7.173416 33 H 5.731557 7.623398 7.225591 11.307020 8.092834 34 H 2.423435 4.173217 3.158107 7.099990 3.772100 35 H 2.119434 4.264651 4.333174 9.802841 5.702965 36 H 3.491722 1.080604 2.216027 6.607629 2.940737 37 H 4.829012 2.741440 2.729871 4.583053 2.163398 38 H 6.866413 5.069155 4.648097 2.675473 3.408061 39 H 6.187461 5.883548 4.634033 2.675957 3.408616 40 H 3.784473 4.035276 2.687835 4.592445 2.152612 41 H 4.888045 7.130817 6.269246 9.752851 6.897613 42 H 7.643362 10.059194 9.629652 13.924252 10.616624 43 H 6.521813 8.787465 8.671937 13.627272 9.876284 44 H 3.379927 5.139732 5.008936 9.885368 6.130797 45 H 2.556607 3.927218 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435850 5.582045 48 H 3.436361 5.706851 5.403199 10.241524 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402894 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036419 9.077375 9.031161 7.922444 6.712286 27 C 8.698165 9.605362 9.359121 8.136813 7.052806 28 C 10.081415 10.988584 10.717536 9.473044 8.413667 29 C 10.846763 11.853610 11.708623 10.518436 9.377625 30 C 10.332333 11.439336 11.457360 10.361728 9.131682 31 C 8.978980 10.109985 10.189820 9.146866 7.884986 32 H 7.949172 8.401122 8.133643 7.370198 6.859667 33 H 9.105752 10.072912 10.137735 9.239341 8.180759 34 H 5.103191 5.998814 5.846317 4.729866 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085011 2.132901 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142707 1.084191 41 H 8.247643 9.040211 8.662875 7.388801 6.406119 42 H 11.923828 12.919572 12.745509 11.534616 10.415800 43 H 11.065130 12.224330 12.325102 11.275020 10.012258 44 H 7.095294 8.254027 8.567336 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107316 4.917474 46 H 6.440709 7.428297 7.307535 6.150622 4.920050 47 H 6.779491 7.936280 8.091795 7.127101 5.814746 48 H 7.831960 8.934997 8.935014 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386350 0.000000 30 C 2.446006 2.787205 2.382708 1.391395 0.000000 31 C 1.396784 2.380917 2.724048 2.396905 1.385689 32 H 5.627694 5.616325 6.436190 7.197886 7.207484 33 H 3.174469 3.708085 4.121965 4.109844 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002117 5.059886 4.106800 36 H 7.302184 8.312449 9.600738 10.033385 9.220698 37 H 8.340728 9.143895 10.514518 11.166442 10.527523 38 H 10.055699 10.629354 12.014942 12.850704 12.390319 39 H 8.144597 8.173936 9.455449 10.593019 10.578311 40 H 5.893395 6.117257 7.455116 8.467755 8.313739 41 H 2.147775 1.082751 2.148082 3.405820 3.869860 42 H 3.913614 3.407340 2.149242 1.084166 2.164582 43 H 3.413238 3.871103 3.380550 2.164471 1.084427 44 H 2.745721 3.997021 4.937795 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726414 5.637024 5.956952 5.402403 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434958 5.040856 4.990953 0.000000 35 H 2.835397 7.123699 4.775459 3.474625 0.000000 36 H 7.860975 8.761010 8.544526 5.215982 5.207847 37 H 9.150443 8.404546 9.278483 5.631540 6.818161 38 H 11.044734 9.156205 10.910997 7.022299 8.942664 39 H 9.441113 7.424142 9.518171 5.019130 8.084071 40 H 7.126782 6.495297 7.597698 2.752108 5.630494 41 H 3.369654 5.280615 4.270410 3.172605 4.523829 42 H 3.390748 7.979086 4.876926 6.933497 6.066672 43 H 2.136507 7.995582 4.120277 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644905 2.556494 45 H 4.109436 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062228 7.887435 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804090 10.085928 7.324317 5.425809 42 H 11.096135 12.249491 13.922048 11.567585 9.485587 43 H 9.734724 11.177364 13.144227 11.543615 9.235716 44 H 6.030634 7.107256 9.061310 8.306258 6.113476 45 H 4.832595 5.528756 7.345085 6.678527 4.606664 46 H 5.807077 6.876322 8.453216 6.377321 4.041512 47 H 5.372209 6.965014 8.864990 7.545779 5.158439 48 H 6.702997 8.111937 9.924032 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291459 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996111 4.538616 0.000000 45 H 4.566527 7.201920 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054325 4.766694 4.410516 47 H 4.896104 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 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): 0.2293412 0.0722069 0.0655505 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671860349 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.01D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.02065 SCF Done: E(RAPF) = -1794.60747580 A.U. after 16 cycles NFock= 16 Conv=0.17D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12560430D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. 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 7 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 15 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 2 was old state 3 New state 3 was old state 2 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 136 NMult 120 NNew 16 Iteration 7 Dimension 142 NMult 136 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 -1.7773 1.1092 -1.5738 6.8659 0.6965 2 -0.3032 -0.0675 0.4208 0.2735 0.0309 3 -0.2484 0.3277 -0.6597 0.6043 0.0684 4 -0.0614 -0.4049 0.6624 0.6064 0.0726 5 0.2314 -0.2245 0.3788 0.2475 0.0301 6 -0.1368 0.2759 -0.6686 0.5418 0.0678 7 0.2010 -0.2098 0.3394 0.1996 0.0253 8 -0.4407 0.2859 -0.1374 0.2949 0.0382 9 -0.1667 0.1242 0.1544 0.0671 0.0087 10 0.0664 0.0967 -0.0775 0.0198 0.0026 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2706 -0.1684 0.2391 0.1587 0.6954 2 0.0520 0.0116 -0.0713 0.0079 0.0311 3 0.0420 -0.0556 0.1121 0.0174 0.0684 4 0.0120 0.0729 -0.1198 0.0198 0.0736 5 -0.0423 0.0410 -0.0694 0.0083 0.0303 6 0.0264 -0.0521 0.1267 0.0195 0.0691 7 -0.0382 0.0397 -0.0647 0.0072 0.0253 8 0.0854 -0.0561 0.0266 0.0112 0.0383 9 0.0324 -0.0245 -0.0301 0.0025 0.0087 10 -0.0129 -0.0186 0.0147 0.0007 0.0025 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6473 4.4276 -3.1995 2 -1.2567 0.2147 -0.8358 3 2.3224 0.9832 -0.4197 4 -2.8945 -0.7447 -0.4611 5 -1.5054 -0.7897 0.4956 6 2.2940 -0.1044 -0.6382 7 -1.4216 -0.9183 0.4213 8 1.4905 1.7007 -0.7670 9 -0.1421 0.6269 -0.4785 10 0.4204 0.2023 0.3041 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0775 -4.1543 7.7882 3.0144 4.8923 0.1254 2 -0.1885 0.4779 -1.5615 0.7389 0.8086 -0.9988 3 0.1805 -1.4969 3.0839 0.3511 0.8604 0.6868 4 -0.7442 2.1935 -1.5966 0.5403 0.0921 -1.1727 5 -0.1420 1.0606 -1.9812 -0.3977 -0.8310 -0.2754 6 -0.0092 -1.8671 1.4062 0.6678 0.0177 2.1905 7 -0.1853 0.9390 -2.2266 -0.1880 -0.9215 -0.0024 8 0.3524 -1.3751 0.6147 0.9107 1.5261 -0.5717 9 0.0801 -0.7939 -0.7497 0.3209 0.3575 -0.7532 10 -0.1192 -0.5126 0.6379 -0.3079 0.0646 -0.1722 <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 79.0406 177.4737 -175.9382 26.8587 89.68 2 0.0537 -10.3492 -3.2088 -4.5014 91.37 3 -30.2221 83.2018 -70.2633 -5.7612 90.70 4 -138.8510 140.1114 -134.4694 -44.4030 94.55 5 -9.8897 25.6784 -28.0911 -4.1008 91.13 6 19.0403 -88.8420 13.6486 -18.7177 92.57 7 -27.7797 27.7747 -34.9113 -11.6387 93.64 8 -10.8823 61.5889 -9.0398 13.8889 87.40 9 -3.3647 -8.9779 -7.8283 -6.7237 97.89 10 -4.7034 10.3907 -22.6206 -5.6444 108.29 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 7097.8746 -3472.9022 -3560.8098 21.3875 2 -269.4427 10.2494 248.6976 -3.4986 3 407.8643 -227.8594 -195.7694 -5.2549 4 -125.7050 -213.2016 215.9578 -40.9829 5 246.3551 -125.3925 -132.7712 -3.9362 6 221.8839 20.3596 -301.7479 -19.8348 7 202.0208 -136.2190 -101.1268 -11.7750 8 464.4913 -343.8990 -74.5434 15.3496 9 -16.7571 -55.0687 52.2549 -6.5236 10 -19.7383 -13.8293 16.6687 -5.6330 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4809 -0.1868 -0.3762 1.0439 0.6959 2 -0.0158 -0.0008 -0.0300 0.0465 0.0310 3 -0.0104 -0.0182 -0.0740 0.1026 0.0684 4 -0.0007 -0.0295 -0.0794 0.1096 0.0731 5 -0.0098 -0.0092 -0.0263 0.0453 0.0302 6 -0.0036 -0.0144 -0.0847 0.1027 0.0684 7 -0.0077 -0.0083 -0.0220 0.0379 0.0253 8 -0.0377 -0.0161 -0.0037 0.0574 0.0382 9 -0.0054 -0.0030 -0.0046 0.0131 0.0087 10 -0.0009 -0.0018 -0.0011 0.0038 0.0025 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1407 eV 299.43 nm f=0.6965 =0.000 113 -> 114 0.69888 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45530855 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 4.6130 eV 268.77 nm f=0.0309 =0.000 109 -> 114 0.36531 112 -> 114 0.26873 113 -> 115 0.46517 113 -> 116 -0.15707 113 -> 117 0.18202 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6217 eV 268.27 nm f=0.0684 =0.000 109 -> 114 -0.15288 112 -> 114 0.64459 113 -> 115 -0.20918 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8837 eV 253.87 nm f=0.0726 =0.000 109 -> 114 -0.37144 113 -> 115 0.45359 113 -> 116 0.12079 113 -> 117 -0.31510 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9695 eV 249.49 nm f=0.0301 =0.000 111 -> 114 0.69534 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1062 eV 242.81 nm f=0.0678 =0.000 110 -> 118 -0.23846 112 -> 115 0.37382 112 -> 116 0.44591 113 -> 116 -0.22548 113 -> 117 -0.11154 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1826 eV 239.23 nm f=0.0253 =0.000 106 -> 114 -0.17892 107 -> 114 0.14531 110 -> 114 0.63268 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2838 eV 234.65 nm f=0.0382 =0.000 103 -> 114 0.11963 106 -> 114 -0.32791 107 -> 114 0.44968 107 -> 115 0.10932 109 -> 114 0.17687 110 -> 114 -0.22610 113 -> 117 -0.16878 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2961 eV 234.11 nm f=0.0087 =0.000 112 -> 115 0.37453 113 -> 116 0.56100 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3578 eV 231.41 nm f=0.0026 =0.000 108 -> 114 -0.11478 110 -> 118 0.12386 111 -> 115 -0.14496 112 -> 115 0.36856 112 -> 116 -0.36358 112 -> 117 -0.17315 113 -> 116 -0.24560 113 -> 117 -0.17644 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99829 -24.75899 -24.75258 -19.17675 -14.45076 Alpha occ. eigenvalues -- -14.38504 -14.37732 -14.36495 -14.35486 -10.30117 Alpha occ. eigenvalues -- -10.29757 -10.29490 -10.28894 -10.27065 -10.26085 Alpha occ. eigenvalues -- -10.25670 -10.25612 -10.25438 -10.25052 -10.24791 Alpha occ. eigenvalues -- -10.24408 -10.23909 -10.23797 -10.23327 -10.23292 Alpha occ. eigenvalues -- -10.22630 -10.22584 -10.22460 -10.22339 -10.22204 Alpha occ. eigenvalues -- -10.19639 -8.03141 -5.97718 -5.97354 -5.97114 Alpha occ. eigenvalues -- -1.26865 -1.26401 -1.11576 -1.06978 -1.01187 Alpha occ. eigenvalues -- -0.94385 -0.93727 -0.90842 -0.90707 -0.87419 Alpha occ. eigenvalues -- -0.85278 -0.83784 -0.82737 -0.80354 -0.79216 Alpha occ. eigenvalues -- -0.78404 -0.76687 -0.75595 -0.69920 -0.68528 Alpha occ. eigenvalues -- -0.66852 -0.65950 -0.65170 -0.65150 -0.63130 Alpha occ. eigenvalues -- -0.61918 -0.61405 -0.58591 -0.58319 -0.56998 Alpha occ. eigenvalues -- -0.56354 -0.55962 -0.54495 -0.53937 -0.52212 Alpha occ. eigenvalues -- -0.51243 -0.50523 -0.50095 -0.49449 -0.49227 Alpha occ. eigenvalues -- -0.48274 -0.47870 -0.46859 -0.46542 -0.46343 Alpha occ. eigenvalues -- -0.45475 -0.45321 -0.45218 -0.44645 -0.44276 Alpha occ. eigenvalues -- -0.43657 -0.42701 -0.42401 -0.41933 -0.40922 Alpha occ. eigenvalues -- -0.40309 -0.39892 -0.39695 -0.38947 -0.38549 Alpha occ. eigenvalues -- -0.38093 -0.37965 -0.37409 -0.36749 -0.36066 Alpha occ. eigenvalues -- -0.35709 -0.35548 -0.32172 -0.31849 -0.31070 Alpha occ. eigenvalues -- -0.30648 -0.30556 -0.30361 -0.29074 -0.28542 Alpha occ. eigenvalues -- -0.27933 -0.26357 -0.24969 Alpha virt. eigenvalues -- -0.07894 -0.04784 -0.03744 -0.03051 -0.01858 Alpha virt. eigenvalues -- -0.01000 -0.00603 -0.00080 0.00774 0.01159 Alpha virt. eigenvalues -- 0.01271 0.01465 0.01627 0.01707 0.02202 Alpha virt. eigenvalues -- 0.02916 0.03008 0.03180 0.03413 0.03476 Alpha virt. eigenvalues -- 0.03683 0.04231 0.04794 0.05033 0.05261 Alpha virt. eigenvalues -- 0.05815 0.05891 0.06188 0.06269 0.06889 Alpha virt. eigenvalues -- 0.07004 0.07192 0.07661 0.07900 0.08111 Alpha virt. eigenvalues -- 0.08473 0.08693 0.08911 0.09087 0.09541 Alpha virt. eigenvalues -- 0.09756 0.09965 0.10546 0.10614 0.10708 Alpha virt. eigenvalues -- 0.11051 0.11173 0.11378 0.11582 0.11760 Alpha virt. eigenvalues -- 0.11928 0.12309 0.12442 0.12669 0.12860 Alpha virt. eigenvalues -- 0.12923 0.13165 0.13276 0.13407 0.13575 Alpha virt. eigenvalues -- 0.13675 0.13952 0.14075 0.14144 0.14308 Alpha virt. eigenvalues -- 0.14642 0.14873 0.15006 0.15208 0.15551 Alpha virt. eigenvalues -- 0.15708 0.15777 0.16140 0.16227 0.16429 Alpha virt. eigenvalues -- 0.16659 0.16874 0.16967 0.17251 0.17582 Alpha virt. eigenvalues -- 0.17872 0.17920 0.17975 0.18314 0.18613 Alpha virt. eigenvalues -- 0.18858 0.19167 0.19298 0.19413 0.19621 Alpha virt. eigenvalues -- 0.19722 0.20055 0.20345 0.20596 0.20887 Alpha virt. eigenvalues -- 0.21168 0.21263 0.21485 0.21741 0.21872 Alpha virt. eigenvalues -- 0.22418 0.22429 0.22831 0.22983 0.23209 Alpha virt. eigenvalues -- 0.23536 0.23579 0.23905 0.24158 0.24327 Alpha virt. eigenvalues -- 0.24725 0.24989 0.25108 0.25263 0.25460 Alpha virt. eigenvalues -- 0.25495 0.25736 0.25932 0.25958 0.26611 Alpha virt. eigenvalues -- 0.26702 0.26747 0.26844 0.27191 0.27312 Alpha virt. eigenvalues -- 0.27596 0.27706 0.27968 0.28088 0.28279 Alpha virt. eigenvalues -- 0.28479 0.28556 0.28752 0.29100 0.29317 Alpha virt. eigenvalues -- 0.29513 0.29814 0.29896 0.30034 0.30366 Alpha virt. eigenvalues -- 0.30741 0.30912 0.31031 0.31567 0.31720 Alpha virt. eigenvalues -- 0.31876 0.32175 0.32246 0.32689 0.33012 Alpha virt. eigenvalues -- 0.33446 0.33913 0.34054 0.34147 0.34278 Alpha virt. eigenvalues -- 0.34526 0.34964 0.35093 0.35437 0.35751 Alpha virt. eigenvalues -- 0.36204 0.36249 0.36697 0.36817 0.37424 Alpha virt. eigenvalues -- 0.37669 0.38323 0.38542 0.38728 0.38976 Alpha virt. eigenvalues -- 0.39303 0.39408 0.39853 0.40268 0.40767 Alpha virt. eigenvalues -- 0.40885 0.41149 0.41530 0.41833 0.41952 Alpha virt. eigenvalues -- 0.42056 0.42228 0.42596 0.43009 0.43304 Alpha virt. eigenvalues -- 0.43956 0.44053 0.44507 0.44802 0.45231 Alpha virt. eigenvalues -- 0.45523 0.45589 0.45904 0.46491 0.46756 Alpha virt. eigenvalues -- 0.47076 0.47371 0.47580 0.47768 0.48180 Alpha virt. eigenvalues -- 0.48388 0.48562 0.48978 0.49408 0.49734 Alpha virt. eigenvalues -- 0.50117 0.50181 0.50447 0.51100 0.51533 Alpha virt. eigenvalues -- 0.51723 0.52033 0.52170 0.52338 0.52962 Alpha virt. eigenvalues -- 0.53570 0.53973 0.54096 0.54644 0.55158 Alpha virt. eigenvalues -- 0.55508 0.55646 0.56054 0.56261 0.56664 Alpha virt. eigenvalues -- 0.56771 0.57021 0.57988 0.58343 0.58529 Alpha virt. eigenvalues -- 0.58875 0.59685 0.59780 0.59990 0.60388 Alpha virt. eigenvalues -- 0.60444 0.60806 0.61045 0.61630 0.62150 Alpha virt. eigenvalues -- 0.62301 0.62471 0.62820 0.63242 0.63737 Alpha virt. eigenvalues -- 0.63832 0.64091 0.64625 0.65126 0.65282 Alpha virt. eigenvalues -- 0.65598 0.66007 0.66193 0.66593 0.66854 Alpha virt. eigenvalues -- 0.67392 0.67566 0.67883 0.67976 0.68352 Alpha virt. eigenvalues -- 0.68665 0.69113 0.69403 0.69746 0.69896 Alpha virt. eigenvalues -- 0.70161 0.70855 0.71221 0.71365 0.72134 Alpha virt. eigenvalues -- 0.72392 0.72710 0.73078 0.73391 0.73952 Alpha virt. eigenvalues -- 0.74010 0.74293 0.74417 0.74634 0.74937 Alpha virt. eigenvalues -- 0.75293 0.75563 0.75818 0.76481 0.76758 Alpha virt. eigenvalues -- 0.77022 0.77241 0.77549 0.78102 0.78228 Alpha virt. eigenvalues -- 0.78390 0.78751 0.79070 0.79412 0.79738 Alpha virt. eigenvalues -- 0.79887 0.80459 0.81075 0.81191 0.81720 Alpha virt. eigenvalues -- 0.81913 0.82147 0.82496 0.82747 0.83072 Alpha virt. eigenvalues -- 0.83460 0.83624 0.83832 0.84395 0.84562 Alpha virt. eigenvalues -- 0.85157 0.85552 0.85876 0.86179 0.87009 Alpha virt. eigenvalues -- 0.87096 0.87358 0.87947 0.88031 0.88516 Alpha virt. eigenvalues -- 0.88835 0.89108 0.89208 0.89393 0.89992 Alpha virt. eigenvalues -- 0.90074 0.90318 0.90756 0.90953 0.91273 Alpha virt. eigenvalues -- 0.91469 0.91897 0.92513 0.92935 0.93237 Alpha virt. eigenvalues -- 0.93438 0.93765 0.93857 0.94726 0.94865 Alpha virt. eigenvalues -- 0.95216 0.95482 0.95741 0.96392 0.96551 Alpha virt. eigenvalues -- 0.96812 0.97118 0.97798 0.98030 0.98313 Alpha virt. eigenvalues -- 0.98854 0.99378 0.99704 0.99955 1.00347 Alpha virt. eigenvalues -- 1.00527 1.00697 1.01128 1.01953 1.02606 Alpha virt. eigenvalues -- 1.02866 1.03166 1.03272 1.03924 1.04284 Alpha virt. eigenvalues -- 1.04685 1.05188 1.05647 1.05940 1.06151 Alpha virt. eigenvalues -- 1.06559 1.07378 1.07680 1.08116 1.08613 Alpha virt. eigenvalues -- 1.09006 1.09756 1.10090 1.10331 1.10933 Alpha virt. eigenvalues -- 1.11004 1.11714 1.11924 1.12366 1.12677 Alpha virt. eigenvalues -- 1.13610 1.14392 1.15380 1.15671 1.16069 Alpha virt. eigenvalues -- 1.16557 1.17425 1.17649 1.18154 1.18625 Alpha virt. eigenvalues -- 1.18853 1.19184 1.20102 1.20317 1.20927 Alpha virt. eigenvalues -- 1.21285 1.21452 1.22637 1.23022 1.23372 Alpha virt. eigenvalues -- 1.23689 1.24515 1.24856 1.25543 1.25756 Alpha virt. eigenvalues -- 1.26567 1.27050 1.27439 1.27777 1.28473 Alpha virt. eigenvalues -- 1.29630 1.30068 1.30280 1.30996 1.31218 Alpha virt. eigenvalues -- 1.32267 1.32893 1.33553 1.34122 1.34142 Alpha virt. eigenvalues -- 1.34878 1.35399 1.35761 1.36555 1.36995 Alpha virt. eigenvalues -- 1.37262 1.38856 1.39092 1.39510 1.40085 Alpha virt. eigenvalues -- 1.40533 1.41484 1.41843 1.42381 1.42483 Alpha virt. eigenvalues -- 1.43268 1.43719 1.43963 1.44308 1.44777 Alpha virt. eigenvalues -- 1.45603 1.45688 1.45976 1.46753 1.47522 Alpha virt. eigenvalues -- 1.48098 1.48402 1.49404 1.49609 1.50593 Alpha virt. eigenvalues -- 1.50811 1.51909 1.52114 1.52550 1.52870 Alpha virt. eigenvalues -- 1.53448 1.53668 1.54652 1.56261 1.56773 Alpha virt. eigenvalues -- 1.57422 1.57711 1.58001 1.58470 1.59487 Alpha virt. eigenvalues -- 1.60614 1.61074 1.61630 1.62408 1.64062 Alpha virt. eigenvalues -- 1.64695 1.65264 1.67053 1.67501 1.67756 Alpha virt. eigenvalues -- 1.68416 1.68833 1.69397 1.71143 1.71580 Alpha virt. eigenvalues -- 1.71747 1.72915 1.73144 1.73872 1.74344 Alpha virt. eigenvalues -- 1.76116 1.77247 1.77566 1.77945 1.79584 Alpha virt. eigenvalues -- 1.79913 1.80132 1.80679 1.81779 1.82389 Alpha virt. eigenvalues -- 1.83820 1.84630 1.85262 1.86431 1.87160 Alpha virt. eigenvalues -- 1.87552 1.88252 1.88873 1.89324 1.90424 Alpha virt. eigenvalues -- 1.90531 1.91395 1.93065 1.94565 1.95853 Alpha virt. eigenvalues -- 1.96706 1.97063 1.98503 1.99555 1.99840 Alpha virt. eigenvalues -- 2.00206 2.01322 2.02061 2.02652 2.03984 Alpha virt. eigenvalues -- 2.04751 2.04894 2.06307 2.06585 2.07326 Alpha virt. eigenvalues -- 2.08441 2.08944 2.09637 2.10163 2.10964 Alpha virt. eigenvalues -- 2.11787 2.12853 2.14406 2.15494 2.17129 Alpha virt. eigenvalues -- 2.17315 2.18213 2.18894 2.19406 2.20291 Alpha virt. eigenvalues -- 2.22052 2.23905 2.25456 2.26214 2.27312 Alpha virt. eigenvalues -- 2.27970 2.29674 2.30789 2.31073 2.31753 Alpha virt. eigenvalues -- 2.33250 2.34750 2.36283 2.37122 2.37670 Alpha virt. eigenvalues -- 2.38627 2.39386 2.40422 2.41795 2.42199 Alpha virt. eigenvalues -- 2.43298 2.45497 2.46034 2.46471 2.47920 Alpha virt. eigenvalues -- 2.48395 2.49616 2.50721 2.51558 2.53289 Alpha virt. eigenvalues -- 2.53655 2.54638 2.55048 2.56109 2.56501 Alpha virt. eigenvalues -- 2.58031 2.59323 2.61189 2.61908 2.62703 Alpha virt. eigenvalues -- 2.64387 2.65495 2.67197 2.68070 2.68453 Alpha virt. eigenvalues -- 2.69413 2.70954 2.71938 2.74802 2.76305 Alpha virt. eigenvalues -- 2.77750 2.79490 2.80512 2.83450 2.84168 Alpha virt. eigenvalues -- 2.84449 2.86075 2.89319 2.89472 2.90038 Alpha virt. eigenvalues -- 2.90207 2.90528 2.91596 2.92106 2.92768 Alpha virt. eigenvalues -- 2.93850 2.94540 2.94948 2.96243 2.96761 Alpha virt. eigenvalues -- 2.97197 2.97591 2.98400 2.99128 2.99310 Alpha virt. eigenvalues -- 3.02146 3.02683 3.04440 3.04621 3.05554 Alpha virt. eigenvalues -- 3.08327 3.08663 3.09803 3.10669 3.11486 Alpha virt. eigenvalues -- 3.12380 3.13585 3.14522 3.14915 3.15863 Alpha virt. eigenvalues -- 3.16133 3.17086 3.17978 3.19347 3.19519 Alpha virt. eigenvalues -- 3.19873 3.20696 3.22489 3.23585 3.24237 Alpha virt. eigenvalues -- 3.25087 3.26749 3.27579 3.28387 3.28954 Alpha virt. eigenvalues -- 3.30166 3.30592 3.30803 3.32113 3.32305 Alpha virt. eigenvalues -- 3.33586 3.33898 3.34583 3.35722 3.36604 Alpha virt. eigenvalues -- 3.36816 3.37478 3.38107 3.38854 3.40341 Alpha virt. eigenvalues -- 3.40499 3.40932 3.41430 3.42107 3.42318 Alpha virt. eigenvalues -- 3.43224 3.43538 3.44519 3.45138 3.45541 Alpha virt. eigenvalues -- 3.45832 3.46646 3.46983 3.47828 3.48668 Alpha virt. eigenvalues -- 3.48691 3.49138 3.49890 3.50167 3.50908 Alpha virt. eigenvalues -- 3.51548 3.52699 3.53428 3.54014 3.54971 Alpha virt. eigenvalues -- 3.55106 3.56041 3.56735 3.57512 3.58292 Alpha virt. eigenvalues -- 3.59000 3.59200 3.59597 3.60322 3.60766 Alpha virt. eigenvalues -- 3.61065 3.61476 3.62340 3.62634 3.62975 Alpha virt. eigenvalues -- 3.64256 3.64463 3.65141 3.65530 3.66476 Alpha virt. eigenvalues -- 3.66497 3.66958 3.67635 3.68357 3.68563 Alpha virt. eigenvalues -- 3.69619 3.70161 3.70213 3.70788 3.71669 Alpha virt. eigenvalues -- 3.72759 3.72915 3.73050 3.73658 3.75166 Alpha virt. eigenvalues -- 3.75240 3.76659 3.77697 3.78253 3.78735 Alpha virt. eigenvalues -- 3.79002 3.79472 3.80286 3.81242 3.81894 Alpha virt. eigenvalues -- 3.82920 3.83965 3.84963 3.85226 3.86064 Alpha virt. eigenvalues -- 3.86907 3.88182 3.88704 3.89158 3.89617 Alpha virt. eigenvalues -- 3.90599 3.91056 3.92439 3.93190 3.93944 Alpha virt. eigenvalues -- 3.94359 3.95972 3.98267 3.98998 3.99125 Alpha virt. eigenvalues -- 4.02073 4.02342 4.02646 4.03541 4.05024 Alpha virt. eigenvalues -- 4.06312 4.06953 4.08158 4.08389 4.08753 Alpha virt. eigenvalues -- 4.09140 4.09740 4.10683 4.12100 4.13359 Alpha virt. eigenvalues -- 4.14321 4.14523 4.17115 4.17757 4.18139 Alpha virt. eigenvalues -- 4.19821 4.21462 4.21596 4.23052 4.24714 Alpha virt. eigenvalues -- 4.26647 4.27006 4.31039 4.33172 4.34566 Alpha virt. eigenvalues -- 4.37927 4.41438 4.43408 4.45215 4.52311 Alpha virt. eigenvalues -- 4.52813 4.53735 4.55919 4.58275 4.60739 Alpha virt. eigenvalues -- 4.66186 4.69555 4.70624 4.77209 4.80713 Alpha virt. eigenvalues -- 4.82265 4.83213 4.83468 4.86258 4.87989 Alpha virt. eigenvalues -- 4.91039 4.97070 5.00305 5.02721 5.04826 Alpha virt. eigenvalues -- 5.06478 5.08160 5.09483 5.11218 5.12321 Alpha virt. eigenvalues -- 5.12612 5.14357 5.16187 5.18780 5.19556 Alpha virt. eigenvalues -- 5.22674 5.24250 5.27752 5.29920 5.30811 Alpha virt. eigenvalues -- 5.34291 5.36962 5.39192 5.42594 5.48261 Alpha virt. eigenvalues -- 5.54398 5.55835 5.62118 5.64918 5.72488 Alpha virt. eigenvalues -- 5.76108 5.81659 5.97120 5.99553 6.39326 Alpha virt. eigenvalues -- 6.47130 6.54173 6.65899 6.80995 6.87942 Alpha virt. eigenvalues -- 7.01906 7.14950 7.19115 7.30831 7.54396 Alpha virt. eigenvalues -- 8.20375 8.27865 8.28578 8.29251 8.31312 Alpha virt. eigenvalues -- 8.32268 8.37001 8.37601 8.38039 8.39661 Alpha virt. eigenvalues -- 8.42236 8.43260 8.44418 8.45212 8.45619 Alpha virt. eigenvalues -- 8.48782 8.51232 8.51385 8.52338 8.53279 Alpha virt. eigenvalues -- 8.54231 8.54955 8.55853 8.57230 8.57462 Alpha virt. eigenvalues -- 8.58875 8.60071 8.60869 8.61952 8.64414 Alpha virt. eigenvalues -- 8.68255 8.68999 8.69629 8.71517 8.71884 Alpha virt. eigenvalues -- 8.73152 8.73399 8.76649 8.78047 8.78863 Alpha virt. eigenvalues -- 8.79288 8.80699 8.81592 8.83688 8.86478 Alpha virt. eigenvalues -- 8.87050 8.88568 8.90265 8.92524 8.93297 Alpha virt. eigenvalues -- 8.97175 9.00186 9.10034 9.17171 9.21460 Alpha virt. eigenvalues -- 9.23607 9.27433 9.30464 9.52884 9.60770 Alpha virt. eigenvalues -- 9.78001 9.82841 17.41026 17.80324 17.91777 Alpha virt. eigenvalues -- 23.78305 23.81084 23.94324 23.98896 24.06058 Alpha virt. eigenvalues -- 24.08107 24.09935 24.10372 24.11463 24.13477 Alpha virt. eigenvalues -- 24.14440 24.15208 24.16430 24.18349 24.21995 Alpha virt. eigenvalues -- 24.23980 24.25570 24.26813 24.27923 24.32288 Alpha virt. eigenvalues -- 24.32780 24.36569 35.69405 35.70910 35.81247 Alpha virt. eigenvalues -- 35.83532 35.95140 50.27448 66.97190 67.01446 Alpha virt. eigenvalues -- 189.55238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.284691 -0.007119 0.000012 0.016600 -0.017555 -0.004408 2 F -0.007119 9.247700 0.000183 -0.004162 -0.001890 -0.001975 3 F 0.000012 0.000183 9.346730 0.002959 0.000671 0.000111 4 O 0.016600 -0.004162 0.002959 8.500745 0.054641 -0.026918 5 N -0.017555 -0.001890 0.000671 0.054641 6.861531 -0.342996 6 N -0.004408 -0.001975 0.000111 -0.026918 -0.342996 7.621486 7 N 0.000027 -0.000070 0.000856 -0.005324 0.068844 -0.033168 8 N -0.205080 0.000122 -0.000029 0.034876 -0.010486 0.006485 9 N 0.000055 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.005995 -0.002371 0.000995 0.018400 0.023667 0.237023 11 C -0.007966 -0.010836 -0.011109 -0.026016 0.268569 -0.158540 12 C 0.244046 -0.076493 -0.000930 -0.076760 -0.602980 -0.115802 13 C 0.155144 -0.123855 -0.037258 0.107943 -0.118527 -0.000443 14 C 0.204475 -0.032010 0.003540 -0.078372 0.005653 -0.043368 15 C -0.169820 -0.027556 -0.004353 0.115684 -0.004671 -0.001289 16 C -1.862049 0.030333 0.000159 0.032046 0.014789 -0.001359 17 C -3.636369 -0.001881 -0.000004 -0.064651 0.001096 0.023289 18 C 3.103289 0.005033 0.000010 -0.029897 0.010795 -0.020996 19 C -0.017482 -0.000000 -0.000000 -0.000228 -0.000238 0.000281 20 C 0.314323 -0.000044 -0.000002 0.011402 0.001547 -0.002453 21 C -0.246361 -0.000021 -0.000000 0.000375 0.000029 0.001501 22 C -0.037721 -0.000002 -0.000000 0.002862 -0.000315 0.000125 23 C -0.039877 -0.000001 0.000000 0.001366 -0.000924 0.000838 24 C -0.064536 -0.000004 0.000002 -0.006530 0.001111 -0.000116 25 C 0.358029 0.000057 -0.000002 0.027504 -0.000661 -0.006363 26 C -0.035140 0.025997 -0.058093 -0.059141 0.060678 0.112615 27 C 0.053152 0.025393 -0.031176 -0.042756 0.200505 0.066286 28 C 0.022128 -0.000460 0.264597 0.073504 0.056177 -0.004380 29 C -0.005906 0.083914 -0.173820 0.030483 0.037275 0.014000 30 C -0.028941 0.023814 0.026698 -0.015693 0.040834 -0.011167 31 C -0.115290 0.157586 0.022323 -0.057752 0.110757 0.000357 32 H 0.000449 -0.000058 -0.000026 0.001340 0.017651 -0.044567 33 H -0.000103 0.003469 -0.001056 -0.001577 -0.079639 0.005502 34 H 0.004608 -0.002042 0.000725 0.025078 -0.091849 0.118703 35 H -0.159099 0.021299 0.000178 -0.013648 -0.000438 -0.009878 36 H -0.203950 -0.000036 -0.000000 -0.000227 -0.000898 0.000658 37 H 0.016345 0.000003 0.000000 -0.000197 0.000294 -0.000205 38 H 0.000365 -0.000000 0.000000 0.000029 0.000003 0.000010 39 H 0.000159 0.000000 -0.000000 -0.000290 -0.000084 0.000392 40 H 0.000912 0.000044 -0.000012 0.001277 0.004534 -0.008980 41 H -0.000293 -0.001586 -0.025539 -0.001735 0.014490 -0.016437 42 H 0.000026 -0.001572 -0.015319 -0.000467 0.000146 -0.000152 43 H 0.001021 -0.025604 -0.001643 0.000145 -0.001759 0.000288 44 H -0.002363 0.001355 -0.000137 0.003591 0.028727 -0.021480 45 H -0.099387 -0.003462 0.000047 0.004663 -0.091874 0.046549 46 H -0.004542 -0.001353 0.000887 -0.012072 -0.002427 0.001741 47 H -0.012330 0.000489 -0.000251 0.000240 -0.000266 0.000497 48 H 0.000708 0.003011 -0.001546 0.004682 0.001169 -0.001864 7 8 9 10 11 12 1 S 0.000027 -0.205080 0.000055 0.005995 -0.007966 0.244046 2 F -0.000070 0.000122 0.000000 -0.002371 -0.010836 -0.076493 3 F 0.000856 -0.000029 0.000000 0.000995 -0.011109 -0.000930 4 O -0.005324 0.034876 0.000000 0.018400 -0.026016 -0.076760 5 N 0.068844 -0.010486 0.000000 0.023667 0.268569 -0.602980 6 N -0.033168 0.006485 -0.000000 0.237023 -0.158540 -0.115802 7 N 7.038840 -0.000381 0.000000 0.279733 0.064872 0.074456 8 N -0.000381 7.121173 0.000035 0.002421 0.002574 0.172944 9 N 0.000000 0.000035 7.048905 0.000000 -0.000000 -0.000002 10 C 0.279733 0.002421 0.000000 5.073267 -0.279003 -0.100681 11 C 0.064872 0.002574 -0.000000 -0.279003 6.404094 -1.209720 12 C 0.074456 0.172944 -0.000002 -0.100681 -1.209720 14.112688 13 C 0.006966 0.010002 -0.000007 -0.015119 0.284767 -2.403365 14 C 0.011418 -0.299342 0.000025 -0.029620 -0.058504 0.793983 15 C 0.001327 0.138371 -0.000000 0.002439 -0.023668 -0.182263 16 C 0.004511 0.389609 -0.000175 -0.018981 0.019445 0.105085 17 C -0.000461 0.091227 -0.000149 -0.005032 0.006668 -0.117630 18 C 0.000839 -0.274202 -0.004074 0.002432 -0.013693 -0.121961 19 C -0.000003 -0.002009 -0.324312 -0.000180 0.000068 0.000927 20 C 0.000089 -0.220653 0.032192 -0.001085 0.000244 0.010544 21 C -0.000076 -0.104235 0.001696 -0.000795 0.000471 -0.007617 22 C -0.000014 -0.030218 -0.054919 -0.000222 0.000267 0.004818 23 C 0.000001 0.018463 0.664766 -0.000108 -0.000085 0.005903 24 C -0.000005 0.045782 -0.032276 -0.000433 0.001108 -0.006412 25 C -0.000046 0.125336 0.004164 0.003523 -0.000661 0.037855 26 C -0.013780 0.040691 -0.000003 0.053588 0.212262 -1.887644 27 C -0.011910 -0.023745 0.000000 0.039331 0.020313 -1.545512 28 C 0.017076 -0.002424 0.000000 0.018815 -0.150245 0.273135 29 C -0.007705 0.000599 -0.000000 0.002400 0.066377 -0.319195 30 C 0.001356 -0.006264 0.000000 -0.005391 0.003607 -0.554774 31 C -0.006096 0.002150 -0.000000 -0.005056 0.016757 -0.885650 32 H -0.024320 0.000209 0.000000 0.413542 -0.036174 0.051642 33 H -0.006896 -0.000053 0.000000 -0.032629 0.371854 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-0.012330 0.000708 2 F -0.025604 0.001355 -0.003462 -0.001353 0.000489 0.003011 3 F -0.001643 -0.000137 0.000047 0.000887 -0.000251 -0.001546 4 O 0.000145 0.003591 0.004663 -0.012072 0.000240 0.004682 5 N -0.001759 0.028727 -0.091874 -0.002427 -0.000266 0.001169 6 N 0.000288 -0.021480 0.046549 0.001741 0.000497 -0.001864 7 N 0.000174 -0.006178 0.006173 -0.000070 0.000065 0.000245 8 N -0.000155 0.017527 -0.043585 -0.016882 0.013036 0.008854 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000236 0.006850 -0.034879 -0.001563 0.000306 0.001062 11 C 0.000863 0.038720 0.017443 0.005700 -0.001053 -0.009486 12 C 0.004888 0.423294 0.209166 -0.020825 -0.032850 0.020458 13 C 0.009169 -0.162926 -0.094923 -0.021938 -0.006156 0.010876 14 C -0.002515 0.022114 0.097735 0.021843 -0.111097 -0.163191 15 C 0.003685 0.010929 -0.083569 0.300831 0.559784 0.519154 16 C -0.003204 -0.014609 0.265268 0.046991 -0.001031 -0.099432 17 C -0.000049 -0.006812 0.073736 -0.008574 0.019979 -0.009757 18 C -0.000555 0.003883 -0.115621 -0.012727 -0.048214 0.003371 19 C 0.000000 0.000066 0.001734 0.000054 -0.000008 -0.000009 20 C -0.000019 -0.001090 0.005692 -0.001674 -0.003963 0.002790 21 C -0.000013 -0.000626 0.001472 0.002568 -0.002473 0.000171 22 C -0.000001 -0.000072 -0.000474 0.000747 -0.000276 0.000074 23 C 0.000001 -0.000037 0.005058 0.001158 -0.000246 -0.000147 24 C 0.000006 0.000340 0.005780 -0.000078 0.001939 -0.001649 25 C 0.000027 0.000157 -0.014569 0.007093 0.001350 -0.002465 26 C -0.003138 0.013533 -0.095442 0.039441 0.023134 0.014364 27 C 0.009287 -0.019775 0.015695 0.012131 -0.002045 0.030803 28 C -0.007508 -0.005309 0.005128 -0.009188 -0.009413 -0.005312 29 C -0.105436 0.007944 -0.001570 -0.001701 0.003102 0.011055 30 C 0.388298 0.036263 -0.012101 0.002278 0.004048 0.013712 31 C -0.019594 0.029701 -0.034027 -0.004865 0.018641 0.055473 32 H -0.000045 0.002153 -0.005657 -0.000145 0.000017 0.000037 33 H -0.000411 -0.025280 0.019979 0.000242 -0.000270 -0.000575 34 H 0.000142 -0.010385 0.038850 0.013757 -0.001113 -0.005629 35 H -0.005936 -0.028481 0.026560 0.008719 -0.034600 -0.017139 36 H -0.000003 -0.000851 -0.001042 -0.000685 0.001340 -0.000437 37 H 0.000000 0.000230 0.000339 0.000396 -0.000396 0.000016 38 H 0.000000 -0.000010 -0.000143 -0.000042 0.000033 -0.000000 39 H -0.000000 -0.000007 0.000020 0.000292 -0.000047 -0.000023 40 H 0.000003 0.001102 -0.005650 -0.008393 0.002295 0.001209 41 H 0.001281 0.001494 -0.007537 -0.003112 0.000047 -0.000122 42 H 0.000249 -0.000021 -0.000290 -0.000143 0.000095 -0.000716 43 H 0.687075 -0.002939 0.000823 0.000323 0.000212 -0.001847 44 H -0.002939 0.766398 -0.127588 -0.003879 0.001763 0.003932 45 H 0.000823 -0.127588 0.877544 0.009797 -0.005016 -0.007306 46 H 0.000323 -0.003879 0.009797 0.681748 -0.028663 -0.051089 47 H 0.000212 0.001763 -0.005016 -0.028663 0.618599 -0.005237 48 H -0.001847 0.003932 -0.007306 -0.051089 -0.005237 0.648183 Mulliken charges: 1 1 S -0.802871 2 F -0.303336 3 F -0.309377 4 O -0.548021 5 N 0.484291 6 N -0.379427 7 N -0.462276 8 N -0.028452 9 N -0.326405 10 C 0.351231 11 C 0.221779 12 C -0.508792 13 C 0.022580 14 C -0.074177 15 C -0.460110 16 C 1.222014 17 C 0.725037 18 C -0.344870 19 C -0.838059 20 C 0.819273 21 C -0.203024 22 C -0.356837 23 C 1.227635 24 C -0.526822 25 C 0.019746 26 C 0.540002 27 C -0.301712 28 C -0.072396 29 C 0.153341 30 C -0.363014 31 C 0.202247 32 H -0.009106 33 H 0.013244 34 H 0.564892 35 H 0.090341 36 H 0.015808 37 H 0.013316 38 H 0.053185 39 H 0.066267 40 H -0.038493 41 H 0.009692 42 H 0.074281 43 H 0.074652 44 H 0.018789 45 H 0.150467 46 H 0.057894 47 H 0.036000 48 H 0.029570 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.802871 2 F -0.303336 3 F -0.309377 4 O 0.016871 5 N 0.484291 6 N -0.379427 7 N -0.462276 8 N -0.028452 9 N -0.326405 10 C 0.342125 11 C 0.235023 12 C -0.339535 13 C 0.022580 14 C 0.016164 15 C -0.336645 16 C 1.222014 17 C 0.740845 18 C -0.344870 19 C -0.838059 20 C 0.819273 21 C -0.189709 22 C -0.303651 23 C 1.227635 24 C -0.460554 25 C -0.018747 26 C 0.540002 27 C -0.292020 28 C -0.072396 29 C 0.227622 30 C -0.288363 31 C 0.202247 Electronic spatial extent (au): = 99958.0456 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2929 Y= 0.9094 Z= -3.2361 Tot= 12.7442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.5182 YY= -195.4329 ZZ= -237.3777 XY= -100.0681 XZ= -92.2453 YZ= -4.8555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5915 YY= 16.6767 ZZ= -25.2681 XY= -100.0681 XZ= -92.2453 YZ= -4.8555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.4879 YYY= -5139.8871 ZZZ= -3981.3264 XYY= -1033.3872 XXY= -1694.5156 XXZ= -1226.5964 XZZ= -1026.9659 YZZ= -1557.4377 YYZ= -1194.4993 XYZ= -575.3055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4158.4430 YYYY= -94716.2441 ZZZZ= -60073.1556 XXXY= -2295.8319 XXXZ= -2925.3793 YYYX= -12061.2846 YYYZ= -27314.1502 ZZZX= -12739.6662 ZZZY= -24072.4856 XXYY= -16304.8611 XXZZ= -11070.1777 YYZZ= -21672.6905 XXYZ= -8493.6459 YYXZ= -5099.1848 ZZXY= -5545.2211 N-N= 3.119167186035D+03 E-N=-1.044510465155D+04 KE= 1.788388846757D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\22-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,0,-2.965 479,7.979446,6.699205\F,0,-1.9934,10.817135,2.790042\F,0,2.391255,9.34 5363,-0.041544\O,0,1.083784,8.428269,4.480475\N,0,1.110919,11.214482,5 .090747\N,0,2.125431,10.941166,5.939228\N,0,2.681434,12.650957,4.56565 3\N,0,-0.489314,7.380105,6.492298\N,0,3.76627,4.199836,11.972366\C,0,3 .039734,11.827366,5.584468\C,0,1.459934,12.231508,4.281593\C,0,-0.1097 09,10.439034,5.114134\C,0,-0.053204,9.196321,4.18253\C,0,-1.35252,8.34 4485,4.379649\C,0,-1.369704,7.119355,3.455901\C,0,-1.47529,7.895659,5. 810217\C,0,-2.183645,7.277659,8.054277\C,0,-0.864022,7.030415,7.772158 \C,0,2.981166,4.681888,11.262226\C,0,0.12365,6.433702,8.681931\C,0,-0. 110567,6.362938,10.063666\C,0,0.820037,5.787095,10.912865\C,0,2.01634, 5.273744,10.389948\C,0,2.265927,5.345723,9.012309\C,0,1.325506,5.92097 4,8.171957\C,0,0.071779,9.645977,2.730697\C,0,1.188311,9.28486,1.97457 7\C,0,1.302955,9.709538,0.659563\C,0,0.339076,10.493224,0.044144\C,0,- 0.779464,10.860589,0.785691\C,0,-0.891987,10.436122,2.099959\H,0,3.997 226,11.884336,6.085031\H,0,0.80208,12.631984,3.522958\H,0,0.898578,7.9 8067,5.330049\H,0,-2.210884,8.979394,4.143957\H,0,-2.73384,7.070012,8. 960849\H,0,-1.02066,6.776336,10.485662\H,0,0.630857,5.73983,11.979834\ H,0,3.190891,4.948706,8.607877\H,0,1.514012,5.96983,7.105398\H,0,1.960 968,8.672116,2.421673\H,0,0.462185,10.806226,-0.98653\H,0,-1.56601,11. 471825,0.357067\H,0,-0.941689,11.087883,4.836112\H,0,-0.251798,10.1151 66,6.146514\H,0,-0.489977,6.497027,3.63554\H,0,-2.26506,6.519396,3.637 533\H,0,-1.371441,7.427338,2.407502\\Version=ES64L-G16RevA.03\HF=-1794 .6074758\RMSD=1.718e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 1 days 7 hours 6 minutes 41.7 seconds. Elapsed time: 0 days 7 hours 47 minutes 27.7 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 22 05:54:27 2024.