Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_acetone_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-34070.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= 34072. 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 25-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=aceto ne) ---------------------------------------------------------------------- 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=19,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=19/2; 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 -2.99562 7.98339 6.70535 F -2.01582 10.79639 2.82437 F 2.46192 9.4785 0.05275 O 1.04906 8.39423 4.50552 N 1.08358 11.15834 5.0966 N 2.10708 10.87341 5.92811 N 2.70442 12.48561 4.45699 N -0.52929 7.36155 6.4762 N 3.81524 4.26642 11.91352 C 3.05137 11.6962 5.50631 C 1.45778 12.1119 4.22524 C -0.14464 10.40371 5.14406 C -0.08443 9.16752 4.20393 C -1.38774 8.32147 4.37186 C -1.3763 7.09921 3.44665 C -1.51954 7.87371 5.79936 C -2.20148 7.29635 8.06129 C -0.88809 7.03586 7.76423 C 3.0165 4.73841 11.2117 C 0.11199 6.45137 8.66404 C -0.08977 6.41818 10.05223 C 0.85743 5.85417 10.89203 C 2.03494 5.31765 10.34972 C 2.25241 5.35267 8.965 C 1.29565 5.91598 8.13434 C 0.06184 9.64487 2.76804 C 1.20256 9.32452 2.03219 C 1.34902 9.80198 0.73768 C 0.39216 10.6011 0.12794 C -0.75129 10.92709 0.85152 C -0.89547 10.44848 2.14477 H 4.02367 11.73161 5.9789 H 0.79873 12.49851 3.46102 H 0.85165 7.94341 5.3515 H -2.24282 8.95594 4.12474 H -2.7396 7.10387 8.97893 H -0.98577 6.85261 10.48425 H 0.69763 5.83381 11.96512 H 3.16466 4.93664 8.54975 H 1.45524 5.93832 7.06168 H 1.97193 8.70747 2.47959 H 0.54111 10.95748 -0.88561 H -1.53211 11.54854 0.42591 H -0.97436 11.05741 4.87296 H -0.27774 10.07835 6.177 H -0.49767 6.48288 3.65029 H -2.27308 6.49371 3.60066 H -1.34626 7.41225 2.39976 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107079 10.873410 5.928114 7 7 0 2.704419 12.485607 4.456994 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506311 11 6 0 1.457776 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023670 11.731608 5.978896 33 1 0 0.798727 12.498506 3.461024 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965116 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177004 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622499 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492000 2.826813 0.000000 6 N 5.915559 5.161149 6.049097 3.047866 1.349132 7 N 7.603649 5.272531 5.338431 4.413831 2.190396 8 N 2.553815 5.229124 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196434 5.803349 5.916666 3.989207 2.080706 11 C 6.559592 3.969745 5.035151 3.750553 1.344824 12 C 4.052612 3.006071 5.794100 2.422947 1.442307 13 C 4.016750 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900286 2.441551 3.831519 15 C 3.744745 3.803337 5.649029 2.946297 5.024929 16 C 1.735413 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301593 9.520813 4.941144 5.873333 18 C 2.541796 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136646 7.887248 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700577 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249818 9.823163 5.530467 7.073651 25 C 4.973048 7.935992 8.908636 4.401233 6.062609 26 C 5.254620 2.376095 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602388 4.082313 1.346221 4.033409 4.572785 29 C 7.848043 3.620392 2.355802 4.946214 5.047392 30 C 6.926012 2.346963 3.614025 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684328 3.624061 32 H 7.990450 6.877581 6.529529 4.707143 3.122693 33 H 6.731194 3.350256 4.847986 4.242489 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676873 11.295932 6.500950 7.200580 38 H 6.776865 10.749102 12.581771 7.894607 8.699206 39 H 7.115727 9.692986 9.660294 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514927 2.593095 2.248152 3.693865 42 H 8.886864 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072520 45 H 3.472010 3.844043 6.735876 2.718547 2.046184 46 H 4.221930 4.646852 5.538518 2.603278 5.143159 47 H 3.518575 4.379709 6.626977 3.932860 5.938334 48 H 4.645937 3.475776 4.927484 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077176 11.152965 7.617034 0.000000 10 C 1.321581 1.358164 5.705349 9.840594 0.000000 11 C 2.203459 1.321926 5.619707 11.234710 2.086502 12 C 2.430144 3.594925 3.343252 9.958542 3.466441 13 C 3.268887 4.341827 2.936435 9.933075 4.233637 14 C 4.598706 5.838928 2.467104 10.019527 5.690471 15 C 5.704049 6.832741 3.156641 10.327851 6.706618 16 C 4.708197 6.396355 1.304224 8.880048 5.965774 17 C 5.992454 7.999201 2.304994 7.760226 7.312934 18 C 5.202795 7.317347 1.376159 6.856217 6.506625 19 C 8.147487 10.283117 6.471358 1.163317 8.997970 20 C 5.569566 7.799480 2.454855 5.389543 6.791123 21 C 6.456278 8.713655 3.724394 4.831521 7.641306 22 C 7.169020 9.423217 4.867726 3.508992 8.243094 23 C 7.100864 9.303334 5.075131 2.592301 8.073263 24 C 6.302568 8.450161 4.238817 3.509436 7.269195 25 C 5.486526 7.659471 2.858236 4.832346 6.587866 26 C 3.959597 4.231499 4.394712 11.254135 4.543497 27 C 4.288997 4.257673 5.157695 11.403996 4.594836 28 C 5.353808 4.782499 6.512635 12.713144 5.406101 29 C 6.054516 5.257249 7.186389 13.811063 6.098980 30 C 5.826227 5.231666 6.663282 13.696179 6.059603 31 C 4.848665 4.738722 5.331460 12.483467 5.332381 32 H 2.100572 2.150610 6.330421 9.538979 1.081648 33 H 3.230984 2.150299 6.102727 12.178307 3.146632 34 H 3.239366 4.986428 1.873636 8.084747 4.352716 35 H 5.084336 6.086387 3.317777 10.925054 6.119328 36 H 6.856178 8.890911 3.348953 7.721971 8.166016 37 H 6.818425 9.037475 4.065941 5.637459 8.033597 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575462 8.599382 4.881095 3.491045 7.413970 40 H 5.105387 7.156242 2.511319 5.648467 6.174134 41 H 4.074538 4.326774 4.903109 10.588656 4.388473 42 H 6.991867 5.963098 8.262732 14.809047 6.906793 43 H 6.631274 5.922497 7.425803 14.614668 6.844020 44 H 3.262285 3.968151 4.053129 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851046 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473135 10.541920 7.684212 48 H 6.029468 6.810228 4.157807 11.271595 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532995 0.000000 16 C 5.413363 2.953080 2.505770 1.501870 2.481055 17 C 7.162050 4.732499 4.781468 3.914706 4.691984 18 C 6.617674 4.331327 4.226764 3.662041 4.345549 19 C 10.276603 8.882834 8.851084 8.889263 9.228542 20 C 7.318171 5.298785 5.225766 4.916220 5.464047 21 C 8.292594 6.322784 6.462315 6.129744 6.764066 22 C 9.163279 7.398761 7.523038 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514812 7.903340 24 C 8.293608 6.771888 6.533123 6.569727 6.831546 25 C 7.327807 5.581753 5.284437 5.209911 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529319 3.631784 3.688254 28 C 4.184573 4.691408 3.804237 4.784255 4.697966 29 C 4.495103 5.048622 4.346950 5.135725 5.138535 30 C 4.203059 4.366668 3.844396 4.425734 4.666691 31 C 3.554306 3.092161 2.557098 3.118723 3.625424 32 H 3.131093 4.453659 5.157674 6.595073 7.551890 33 H 1.080665 2.847930 3.525247 4.801867 5.820943 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170179 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697777 37 H 8.532657 6.468034 6.753789 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258006 8.858138 39 H 8.549805 7.241485 6.880633 7.045291 7.165093 40 H 6.794002 5.116308 4.578761 4.582250 4.736418 41 H 3.860280 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093753 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099548 5.380122 44 H 2.728882 1.090528 2.193457 2.811998 4.226493 45 H 3.310096 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507613 2.172392 1.092959 48 H 5.769031 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432018 0.000000 18 C 2.227419 1.371540 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226226 0.000000 21 C 4.716953 3.032217 2.500759 3.716844 1.403168 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428984 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402953 26 C 3.850549 6.217456 5.715872 10.202885 6.705506 27 C 4.868910 7.214644 6.516518 10.420473 7.309294 28 C 6.129236 8.515845 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864677 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829843 6.574513 11.406908 7.713148 32 H 6.755942 7.922147 7.025864 8.792124 7.098739 33 H 5.677228 7.564796 7.155651 11.189753 8.006921 34 H 2.414119 4.133193 3.109912 7.021433 3.707582 35 H 2.121023 4.272283 4.332190 9.781262 5.694143 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584455 2.163159 38 H 6.862470 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681293 4.593474 2.152924 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048520 9.604236 13.825678 10.568111 43 H 6.509880 8.765171 8.638859 13.542563 9.826035 44 H 3.360262 5.081027 4.953755 9.799816 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414993 46 H 2.756292 4.798091 4.169254 8.518657 5.050779 47 H 2.703064 4.532842 4.421249 9.433382 5.597160 48 H 3.435156 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403024 0.000000 24 C 2.793420 2.431236 1.402130 0.000000 25 C 2.418658 2.792976 2.410903 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521515 9.269800 8.058638 6.990212 28 C 10.014045 10.905858 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267463 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034681 10.111074 9.076996 7.824285 32 H 7.857794 8.289043 8.012366 7.262578 6.775660 33 H 9.011312 9.968475 10.027314 9.136186 8.088044 34 H 5.030847 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940019 4.261493 5.278810 5.290273 4.290411 37 H 1.085446 2.135551 3.391005 3.878631 3.406504 38 H 2.149563 1.085112 2.159708 3.413144 3.878047 39 H 3.878629 3.413424 2.159014 1.085230 2.150552 40 H 3.400103 3.877632 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569349 7.307110 6.342392 42 H 11.859156 12.839652 12.659853 11.461980 10.360771 43 H 11.003042 12.152178 12.248666 11.208364 9.957000 44 H 7.009263 8.164460 8.485025 7.726635 6.497988 45 H 5.333807 6.431465 6.739752 6.042067 4.861276 46 H 6.415248 7.394212 7.256323 6.089863 4.862517 47 H 6.811412 7.960730 8.092710 7.110425 5.798608 48 H 7.818389 8.910808 8.889413 7.764960 6.488751 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445050 2.789215 2.385401 1.391877 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386488 32 H 5.510008 5.415653 6.192545 6.978514 7.052478 33 H 3.027617 3.504122 3.871783 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878781 5.632189 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073947 10.447284 11.099687 10.461632 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076085 8.098267 9.380647 10.521394 10.511079 40 H 5.840844 6.068442 7.411623 8.423088 8.265748 41 H 2.147173 1.082980 2.149473 3.407605 3.872108 42 H 3.911748 3.408464 2.150110 1.084655 2.165376 43 H 3.413236 3.873605 3.383576 2.165465 1.084910 44 H 2.738551 3.976414 4.906602 4.958911 4.029721 45 H 3.453156 4.465318 5.684102 6.108457 5.413442 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207546 3.967099 4.283928 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980541 4.932101 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726852 8.489353 5.173016 5.219205 37 H 9.082140 8.318494 9.186199 5.559773 6.815244 38 H 10.966870 9.037778 10.804998 6.943632 8.936748 39 H 9.374898 7.315653 9.416718 4.961800 8.060793 40 H 7.074129 6.428954 7.512107 2.703591 5.604223 41 H 3.371228 5.059662 4.087977 3.175953 4.531266 42 H 3.392061 7.736213 4.618915 6.934166 6.071246 43 H 2.137742 7.857221 3.942993 6.552919 4.572526 44 H 2.796426 5.163138 2.685921 3.641471 2.566116 45 H 4.096032 4.612444 3.793745 2.552436 3.055017 46 H 4.260370 7.308490 6.156637 2.616854 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765516 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963807 4.307660 0.000000 40 H 4.757201 4.302146 4.962719 2.477870 0.000000 41 H 8.186046 8.732872 9.992844 7.244899 5.378726 42 H 11.087040 12.184214 13.835379 11.496067 9.443889 43 H 9.714279 11.113975 13.068403 11.479269 9.188702 44 H 5.967036 7.011922 8.965503 8.253128 6.074414 45 H 4.770643 5.427618 7.243595 6.627004 4.574458 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900828 7.515780 5.117369 48 H 6.732156 8.111852 9.907824 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293529 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539951 7.164072 6.067127 1.773242 0.000000 46 H 3.523951 6.455654 6.093238 4.759035 4.400001 47 H 4.917071 6.926145 6.014926 4.912509 4.844438 48 H 3.562911 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 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): 0.2327418 0.0737621 0.0661730 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 3134.8969655103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425620483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.90D-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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3540. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3511 3332. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2382 2210. Error on total polarization charges = 0.02013 SCF Done: E(RAPFD) = -1794.66045766 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 0.12800122D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3540. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3511 3332. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2382 2210. 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 6 was old state 4 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 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 132 NMult 120 NNew 12 Iteration 7 Dimension 136 NMult 132 NNew 4 *********************************************************************** 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 -1.8028 1.0921 -1.5459 6.8324 0.6938 2 -0.2771 -0.0878 0.4740 0.3092 0.0349 3 -0.2963 0.3273 -0.6341 0.5969 0.0676 4 -0.0748 -0.4075 0.6668 0.6163 0.0737 5 0.1944 -0.1754 0.2963 0.1563 0.0189 6 0.1409 -0.3052 0.6764 0.5705 0.0713 7 0.2432 -0.2335 0.3766 0.2555 0.0323 8 -0.4272 0.2782 -0.1188 0.2740 0.0354 9 0.1595 -0.1284 -0.1524 0.0652 0.0085 10 0.0868 0.0763 -0.0728 0.0187 0.0024 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2748 -0.1660 0.2351 0.1584 0.6931 2 0.0476 0.0150 -0.0804 0.0089 0.0352 3 0.0502 -0.0555 0.1079 0.0172 0.0676 4 0.0144 0.0736 -0.1207 0.0202 0.0751 5 -0.0353 0.0319 -0.0539 0.0052 0.0190 6 -0.0270 0.0577 -0.1279 0.0204 0.0726 7 -0.0461 0.0441 -0.0715 0.0092 0.0322 8 0.0827 -0.0546 0.0229 0.0103 0.0356 9 -0.0310 0.0252 0.0297 0.0025 0.0085 10 -0.0168 -0.0146 0.0138 0.0007 0.0023 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5597 4.4918 -3.2493 2 -1.4308 0.1072 -0.7770 3 2.2487 1.0670 -0.5395 4 -2.9081 -0.7285 -0.4782 5 -1.1671 -0.6572 0.4124 6 -2.3467 0.0368 0.6238 7 -1.5963 -1.0809 0.4922 8 1.4268 1.6530 -0.7465 9 0.1037 -0.6098 0.4593 10 0.3268 0.0926 0.3386 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0819 -4.1117 7.6572 3.0814 4.9590 0.1365 2 -0.2062 0.5675 -1.8143 0.7007 0.7210 -1.0715 3 0.1722 -1.4869 2.9995 0.4599 0.9965 0.6208 4 -0.7390 2.2160 -1.6296 0.5690 0.1412 -1.1834 5 -0.1145 0.8179 -1.5709 -0.3388 -0.6890 -0.1989 6 -0.0005 2.0632 -1.5454 -0.6387 -0.0878 -2.1319 7 -0.2240 1.0301 -2.4660 -0.2618 -1.0810 0.0157 8 0.3472 -1.3360 0.4936 0.8895 1.4666 -0.5901 9 -0.0756 0.8045 0.7703 -0.3077 -0.3347 0.7546 10 -0.1425 -0.4009 0.6254 -0.3327 -0.0270 -0.1227 <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 88.4347 178.3089 -183.3168 27.8089 89.67 2 -6.4366 -0.5181 -9.7022 -5.5523 91.48 3 -26.0111 75.6985 -68.2432 -6.1853 90.76 4 -147.7773 133.3159 -134.0477 -49.5030 95.01 5 -5.7590 14.9522 -17.0421 -2.6163 91.15 6 17.1586 -76.7379 5.3821 -18.0657 92.37 7 -30.6770 35.2837 -39.0446 -11.4793 92.78 8 -12.5676 57.7112 -6.2289 12.9716 87.39 9 -4.4054 -6.9021 -6.5884 -5.9653 97.38 10 -2.9891 10.5043 -15.2965 -2.5938 99.92 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 7087.7600 -3468.9174 -3552.1927 22.2166 2 -280.3681 6.6547 260.4480 -4.4218 3 471.1429 -246.9264 -241.8927 -5.8921 4 -153.8799 -209.9468 225.4939 -46.1110 5 160.4219 -81.5167 -86.4137 -2.5028 6 233.8341 7.9482 -298.3534 -18.8571 7 274.5489 -178.4648 -131.0580 -11.6580 8 431.0397 -325.1724 -62.7010 14.3888 9 -11.7019 -55.3643 49.4965 -5.8566 10 -20.0560 -4.9961 17.4423 -2.5366 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4954 -0.1813 -0.3635 1.0402 0.6935 2 -0.0132 -0.0013 -0.0381 0.0526 0.0351 3 -0.0149 -0.0182 -0.0684 0.1015 0.0676 4 -0.0011 -0.0300 -0.0805 0.1116 0.0744 5 -0.0069 -0.0056 -0.0160 0.0284 0.0189 6 -0.0038 -0.0176 -0.0865 0.1079 0.0720 7 -0.0112 -0.0103 -0.0269 0.0484 0.0323 8 -0.0353 -0.0152 -0.0027 0.0532 0.0355 9 -0.0049 -0.0032 -0.0045 0.0127 0.0085 10 -0.0015 -0.0011 -0.0010 0.0036 0.0024 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1450 eV 299.12 nm f=0.6938 =0.000 113 -> 114 0.69888 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50813288 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 4.6129 eV 268.78 nm f=0.0349 =0.000 109 -> 114 0.37710 112 -> 114 0.20781 113 -> 115 0.48144 113 -> 116 0.16507 113 -> 117 -0.18711 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6240 eV 268.13 nm f=0.0676 =0.000 109 -> 114 -0.11870 112 -> 114 0.66513 113 -> 115 -0.16626 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8821 eV 253.95 nm f=0.0737 =0.000 109 -> 114 -0.36752 113 -> 115 0.45408 113 -> 116 -0.12561 113 -> 117 0.31647 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9368 eV 251.14 nm f=0.0189 =0.000 111 -> 114 0.69539 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1025 eV 242.99 nm f=0.0713 =0.000 110 -> 114 0.10447 110 -> 118 0.23243 112 -> 115 -0.37169 112 -> 116 0.44019 113 -> 116 -0.22652 113 -> 117 -0.11780 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1683 eV 239.90 nm f=0.0323 =0.000 106 -> 114 -0.18509 110 -> 114 0.63820 112 -> 116 -0.11162 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2749 eV 235.05 nm f=0.0354 =0.000 103 -> 114 -0.11903 106 -> 114 -0.38544 107 -> 114 0.41193 109 -> 114 0.18118 110 -> 114 -0.19291 113 -> 117 0.16999 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2943 eV 234.18 nm f=0.0085 =0.000 112 -> 115 -0.38396 113 -> 116 0.55391 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3552 eV 231.52 nm f=0.0024 =0.000 107 -> 114 0.10583 110 -> 115 -0.11085 110 -> 118 0.12552 111 -> 115 -0.15051 112 -> 115 0.35887 112 -> 116 0.36042 112 -> 117 0.17574 113 -> 116 0.25620 113 -> 117 0.17170 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99909 -24.75964 -24.75270 -19.17550 -14.44946 Alpha occ. eigenvalues -- -14.38424 -14.37722 -14.36464 -14.35395 -10.30172 Alpha occ. eigenvalues -- -10.29838 -10.29365 -10.28887 -10.26956 -10.26076 Alpha occ. eigenvalues -- -10.25680 -10.25573 -10.25373 -10.24954 -10.24833 Alpha occ. eigenvalues -- -10.24396 -10.23884 -10.23726 -10.23370 -10.23326 Alpha occ. eigenvalues -- -10.22723 -10.22636 -10.22543 -10.22383 -10.22240 Alpha occ. eigenvalues -- -10.19624 -8.03221 -5.97798 -5.97434 -5.97194 Alpha occ. eigenvalues -- -1.26887 -1.26353 -1.11606 -1.06904 -1.01333 Alpha occ. eigenvalues -- -0.94351 -0.93724 -0.90861 -0.90761 -0.87456 Alpha occ. eigenvalues -- -0.85346 -0.83872 -0.82768 -0.80394 -0.79241 Alpha occ. eigenvalues -- -0.78446 -0.76655 -0.75644 -0.69925 -0.68554 Alpha occ. eigenvalues -- -0.66916 -0.65988 -0.65181 -0.65151 -0.63111 Alpha occ. eigenvalues -- -0.61881 -0.61452 -0.58625 -0.58313 -0.57029 Alpha occ. eigenvalues -- -0.56344 -0.55949 -0.54544 -0.53959 -0.52320 Alpha occ. eigenvalues -- -0.51217 -0.50594 -0.50105 -0.49436 -0.49231 Alpha occ. eigenvalues -- -0.48290 -0.47927 -0.46876 -0.46553 -0.46346 Alpha occ. eigenvalues -- -0.45510 -0.45353 -0.45226 -0.44694 -0.44316 Alpha occ. eigenvalues -- -0.43634 -0.42711 -0.42417 -0.41960 -0.40971 Alpha occ. eigenvalues -- -0.40296 -0.39869 -0.39680 -0.38950 -0.38568 Alpha occ. eigenvalues -- -0.38122 -0.37992 -0.37400 -0.36756 -0.36119 Alpha occ. eigenvalues -- -0.35699 -0.35497 -0.32132 -0.31901 -0.31060 Alpha occ. eigenvalues -- -0.30625 -0.30527 -0.30379 -0.29098 -0.28529 Alpha occ. eigenvalues -- -0.27822 -0.26401 -0.25006 Alpha virt. eigenvalues -- -0.07907 -0.04818 -0.03784 -0.03107 -0.01960 Alpha virt. eigenvalues -- -0.00890 -0.00641 -0.00074 0.00778 0.01125 Alpha virt. eigenvalues -- 0.01254 0.01467 0.01636 0.01740 0.02192 Alpha virt. eigenvalues -- 0.02929 0.03068 0.03211 0.03407 0.03466 Alpha virt. eigenvalues -- 0.03711 0.04215 0.04797 0.05009 0.05261 Alpha virt. eigenvalues -- 0.05789 0.05867 0.06202 0.06328 0.06880 Alpha virt. eigenvalues -- 0.07008 0.07229 0.07678 0.07965 0.08277 Alpha virt. eigenvalues -- 0.08453 0.08763 0.08906 0.09066 0.09518 Alpha virt. eigenvalues -- 0.09738 0.09973 0.10533 0.10647 0.10697 Alpha virt. eigenvalues -- 0.10949 0.11192 0.11417 0.11538 0.11816 Alpha virt. eigenvalues -- 0.11982 0.12375 0.12416 0.12742 0.12895 Alpha virt. eigenvalues -- 0.13021 0.13159 0.13261 0.13372 0.13512 Alpha virt. eigenvalues -- 0.13714 0.13932 0.14094 0.14189 0.14321 Alpha virt. eigenvalues -- 0.14627 0.14900 0.14988 0.15257 0.15568 Alpha virt. eigenvalues -- 0.15731 0.15814 0.16130 0.16196 0.16466 Alpha virt. eigenvalues -- 0.16650 0.16862 0.17106 0.17228 0.17605 Alpha virt. eigenvalues -- 0.17865 0.18025 0.18114 0.18344 0.18606 Alpha virt. eigenvalues -- 0.18913 0.19217 0.19314 0.19466 0.19649 Alpha virt. eigenvalues -- 0.19815 0.20225 0.20350 0.20906 0.21045 Alpha virt. eigenvalues -- 0.21190 0.21328 0.21625 0.21674 0.21875 Alpha virt. eigenvalues -- 0.22365 0.22393 0.22778 0.23004 0.23219 Alpha virt. eigenvalues -- 0.23521 0.23653 0.23894 0.24215 0.24419 Alpha virt. eigenvalues -- 0.24940 0.24979 0.25142 0.25240 0.25530 Alpha virt. eigenvalues -- 0.25657 0.25760 0.25938 0.26027 0.26715 Alpha virt. eigenvalues -- 0.26784 0.26921 0.27085 0.27190 0.27274 Alpha virt. eigenvalues -- 0.27595 0.27734 0.27969 0.28056 0.28433 Alpha virt. eigenvalues -- 0.28524 0.28587 0.28746 0.29066 0.29431 Alpha virt. eigenvalues -- 0.29624 0.29823 0.29901 0.30199 0.30315 Alpha virt. eigenvalues -- 0.30749 0.30954 0.31033 0.31499 0.31732 Alpha virt. eigenvalues -- 0.31909 0.32181 0.32411 0.32799 0.33017 Alpha virt. eigenvalues -- 0.33444 0.33937 0.34078 0.34189 0.34274 Alpha virt. eigenvalues -- 0.34656 0.34979 0.35165 0.35553 0.35741 Alpha virt. eigenvalues -- 0.36173 0.36252 0.36650 0.36940 0.37484 Alpha virt. eigenvalues -- 0.37681 0.38207 0.38478 0.38673 0.38954 Alpha virt. eigenvalues -- 0.39174 0.39315 0.39922 0.40324 0.40661 Alpha virt. eigenvalues -- 0.40902 0.41197 0.41632 0.41829 0.42068 Alpha virt. eigenvalues -- 0.42240 0.42276 0.42622 0.42904 0.43369 Alpha virt. eigenvalues -- 0.43980 0.44183 0.44523 0.44892 0.45181 Alpha virt. eigenvalues -- 0.45527 0.45704 0.45902 0.46386 0.46704 Alpha virt. eigenvalues -- 0.46971 0.47484 0.47628 0.47738 0.48201 Alpha virt. eigenvalues -- 0.48538 0.48681 0.49149 0.49612 0.50000 Alpha virt. eigenvalues -- 0.50151 0.50319 0.50517 0.51287 0.51540 Alpha virt. eigenvalues -- 0.51866 0.52130 0.52304 0.52786 0.53003 Alpha virt. eigenvalues -- 0.53609 0.53907 0.54068 0.54795 0.55146 Alpha virt. eigenvalues -- 0.55534 0.55627 0.56166 0.56413 0.56678 Alpha virt. eigenvalues -- 0.57004 0.57110 0.57998 0.58494 0.58574 Alpha virt. eigenvalues -- 0.59022 0.59555 0.59751 0.59996 0.60212 Alpha virt. eigenvalues -- 0.60622 0.60773 0.61078 0.61790 0.62040 Alpha virt. eigenvalues -- 0.62272 0.62639 0.62713 0.63473 0.63802 Alpha virt. eigenvalues -- 0.64049 0.64378 0.64772 0.65246 0.65321 Alpha virt. eigenvalues -- 0.65766 0.66100 0.66223 0.66731 0.66813 Alpha virt. eigenvalues -- 0.67485 0.67687 0.67714 0.68141 0.68418 Alpha virt. eigenvalues -- 0.68727 0.69107 0.69353 0.69718 0.69947 Alpha virt. eigenvalues -- 0.70358 0.70963 0.71241 0.71442 0.72006 Alpha virt. eigenvalues -- 0.72475 0.72728 0.72999 0.73447 0.73850 Alpha virt. eigenvalues -- 0.74022 0.74380 0.74605 0.74737 0.74947 Alpha virt. eigenvalues -- 0.75328 0.75745 0.75988 0.76631 0.76811 Alpha virt. eigenvalues -- 0.77115 0.77251 0.77522 0.78095 0.78344 Alpha virt. eigenvalues -- 0.78512 0.78873 0.79122 0.79672 0.79926 Alpha virt. eigenvalues -- 0.80193 0.80611 0.81137 0.81593 0.81886 Alpha virt. eigenvalues -- 0.82035 0.82364 0.82648 0.83006 0.83061 Alpha virt. eigenvalues -- 0.83286 0.83800 0.83993 0.84546 0.84767 Alpha virt. eigenvalues -- 0.85424 0.85541 0.86354 0.86420 0.86941 Alpha virt. eigenvalues -- 0.87400 0.87712 0.88030 0.88570 0.88728 Alpha virt. eigenvalues -- 0.88967 0.89241 0.89549 0.89668 0.90074 Alpha virt. eigenvalues -- 0.90305 0.90382 0.90717 0.91033 0.91405 Alpha virt. eigenvalues -- 0.91536 0.92050 0.92452 0.92921 0.93457 Alpha virt. eigenvalues -- 0.93582 0.93812 0.94186 0.94983 0.95087 Alpha virt. eigenvalues -- 0.95472 0.95777 0.96035 0.96231 0.96635 Alpha virt. eigenvalues -- 0.96992 0.97630 0.97998 0.98099 0.98291 Alpha virt. eigenvalues -- 0.98886 0.99382 0.99749 1.00138 1.00466 Alpha virt. eigenvalues -- 1.00524 1.00981 1.01453 1.02118 1.02634 Alpha virt. eigenvalues -- 1.02962 1.03471 1.03780 1.04221 1.04378 Alpha virt. eigenvalues -- 1.05292 1.05639 1.05831 1.06053 1.06218 Alpha virt. eigenvalues -- 1.06820 1.07700 1.07986 1.08230 1.08695 Alpha virt. eigenvalues -- 1.09183 1.10387 1.10469 1.10655 1.11075 Alpha virt. eigenvalues -- 1.11505 1.11788 1.12202 1.12857 1.12930 Alpha virt. eigenvalues -- 1.13904 1.14665 1.15551 1.15885 1.16231 Alpha virt. eigenvalues -- 1.17049 1.17390 1.17814 1.18264 1.18782 Alpha virt. eigenvalues -- 1.19024 1.19420 1.20236 1.20712 1.21071 Alpha virt. eigenvalues -- 1.21423 1.21623 1.22591 1.23025 1.23230 Alpha virt. eigenvalues -- 1.23900 1.24663 1.25068 1.25623 1.25665 Alpha virt. eigenvalues -- 1.26621 1.27380 1.27871 1.28131 1.28737 Alpha virt. eigenvalues -- 1.29996 1.30090 1.30850 1.31188 1.31313 Alpha virt. eigenvalues -- 1.32678 1.32934 1.34086 1.34276 1.34921 Alpha virt. eigenvalues -- 1.35559 1.35681 1.35986 1.36545 1.36994 Alpha virt. eigenvalues -- 1.37497 1.39349 1.39621 1.39800 1.40205 Alpha virt. eigenvalues -- 1.40815 1.41694 1.42156 1.42543 1.42804 Alpha virt. eigenvalues -- 1.43469 1.43807 1.44166 1.44597 1.44830 Alpha virt. eigenvalues -- 1.45794 1.46051 1.47000 1.47134 1.47615 Alpha virt. eigenvalues -- 1.48155 1.48742 1.49573 1.49837 1.50427 Alpha virt. eigenvalues -- 1.51152 1.51954 1.52514 1.52725 1.52892 Alpha virt. eigenvalues -- 1.53698 1.53867 1.54944 1.56298 1.56952 Alpha virt. eigenvalues -- 1.57726 1.58194 1.58402 1.58692 1.60350 Alpha virt. eigenvalues -- 1.60753 1.61126 1.62296 1.63117 1.64368 Alpha virt. eigenvalues -- 1.65153 1.65793 1.67033 1.67569 1.68068 Alpha virt. eigenvalues -- 1.68743 1.69215 1.69874 1.71303 1.71968 Alpha virt. eigenvalues -- 1.72272 1.73170 1.73553 1.74041 1.74584 Alpha virt. eigenvalues -- 1.76113 1.77349 1.77643 1.78298 1.79420 Alpha virt. eigenvalues -- 1.79914 1.80308 1.81255 1.81833 1.82341 Alpha virt. eigenvalues -- 1.83760 1.84843 1.85156 1.86847 1.87224 Alpha virt. eigenvalues -- 1.88040 1.88362 1.89311 1.89408 1.90489 Alpha virt. eigenvalues -- 1.90788 1.91619 1.93219 1.94441 1.96031 Alpha virt. eigenvalues -- 1.96767 1.97184 1.98828 2.00079 2.00255 Alpha virt. eigenvalues -- 2.00728 2.01767 2.02332 2.02729 2.04136 Alpha virt. eigenvalues -- 2.04789 2.04953 2.06353 2.06826 2.07711 Alpha virt. eigenvalues -- 2.08941 2.09551 2.10436 2.10592 2.11063 Alpha virt. eigenvalues -- 2.11819 2.13244 2.14806 2.16042 2.17276 Alpha virt. eigenvalues -- 2.17564 2.18063 2.19390 2.19683 2.20306 Alpha virt. eigenvalues -- 2.22714 2.23649 2.25732 2.26283 2.27385 Alpha virt. eigenvalues -- 2.27989 2.29615 2.30782 2.31136 2.32061 Alpha virt. eigenvalues -- 2.33211 2.34955 2.36463 2.37268 2.37725 Alpha virt. eigenvalues -- 2.38773 2.39516 2.40479 2.42145 2.42370 Alpha virt. eigenvalues -- 2.43361 2.45743 2.46026 2.46744 2.48375 Alpha virt. eigenvalues -- 2.48907 2.50030 2.50822 2.52104 2.53449 Alpha virt. eigenvalues -- 2.54228 2.54462 2.55140 2.56186 2.56721 Alpha virt. eigenvalues -- 2.57997 2.59558 2.61280 2.61865 2.62728 Alpha virt. eigenvalues -- 2.65334 2.65603 2.67303 2.68223 2.68666 Alpha virt. eigenvalues -- 2.69681 2.70745 2.71900 2.74941 2.76241 Alpha virt. eigenvalues -- 2.77756 2.79581 2.80246 2.83925 2.84256 Alpha virt. eigenvalues -- 2.84349 2.86118 2.89380 2.89667 2.89983 Alpha virt. eigenvalues -- 2.90375 2.90612 2.92027 2.92237 2.92973 Alpha virt. eigenvalues -- 2.94038 2.94698 2.95346 2.96383 2.96906 Alpha virt. eigenvalues -- 2.97480 2.97833 2.99019 2.99417 2.99927 Alpha virt. eigenvalues -- 3.02925 3.03656 3.04831 3.04885 3.06061 Alpha virt. eigenvalues -- 3.08449 3.08806 3.10093 3.11209 3.12145 Alpha virt. eigenvalues -- 3.12444 3.13918 3.15011 3.15185 3.15883 Alpha virt. eigenvalues -- 3.16182 3.17201 3.18376 3.19455 3.19676 Alpha virt. eigenvalues -- 3.20086 3.21102 3.22763 3.23689 3.24140 Alpha virt. eigenvalues -- 3.25194 3.26954 3.27627 3.28259 3.29052 Alpha virt. eigenvalues -- 3.30394 3.30591 3.31180 3.32150 3.32592 Alpha virt. eigenvalues -- 3.34006 3.34703 3.35097 3.35706 3.36940 Alpha virt. eigenvalues -- 3.37145 3.37702 3.38218 3.39123 3.40525 Alpha virt. eigenvalues -- 3.40781 3.41404 3.41706 3.42097 3.42372 Alpha virt. eigenvalues -- 3.43491 3.44014 3.44714 3.45217 3.45623 Alpha virt. eigenvalues -- 3.46199 3.46799 3.47362 3.47950 3.48765 Alpha virt. eigenvalues -- 3.49201 3.49385 3.50069 3.50290 3.51267 Alpha virt. eigenvalues -- 3.51788 3.53348 3.53633 3.53803 3.55058 Alpha virt. eigenvalues -- 3.55501 3.56515 3.56798 3.57579 3.58525 Alpha virt. eigenvalues -- 3.58924 3.59186 3.59879 3.60490 3.61059 Alpha virt. eigenvalues -- 3.61168 3.61629 3.62274 3.62806 3.63314 Alpha virt. eigenvalues -- 3.64352 3.64389 3.65061 3.65509 3.66498 Alpha virt. eigenvalues -- 3.66538 3.67440 3.67884 3.68878 3.69322 Alpha virt. eigenvalues -- 3.69777 3.70374 3.70998 3.71291 3.72015 Alpha virt. eigenvalues -- 3.73049 3.73240 3.73543 3.74039 3.75211 Alpha virt. eigenvalues -- 3.75432 3.76756 3.77938 3.78785 3.79063 Alpha virt. eigenvalues -- 3.79304 3.79389 3.80208 3.81712 3.82487 Alpha virt. eigenvalues -- 3.83005 3.84071 3.85078 3.86058 3.86527 Alpha virt. eigenvalues -- 3.87266 3.88448 3.89109 3.89321 3.89541 Alpha virt. eigenvalues -- 3.91087 3.91369 3.92600 3.93473 3.93895 Alpha virt. eigenvalues -- 3.94727 3.96479 3.98117 3.99261 3.99806 Alpha virt. eigenvalues -- 4.02059 4.02474 4.03611 4.04128 4.05077 Alpha virt. eigenvalues -- 4.06269 4.07133 4.08150 4.08425 4.08770 Alpha virt. eigenvalues -- 4.09258 4.09989 4.10923 4.12641 4.13669 Alpha virt. eigenvalues -- 4.14338 4.14891 4.17160 4.17913 4.18437 Alpha virt. eigenvalues -- 4.19940 4.21453 4.21845 4.23742 4.25197 Alpha virt. eigenvalues -- 4.27046 4.27153 4.31747 4.33234 4.35243 Alpha virt. eigenvalues -- 4.37711 4.42133 4.43797 4.45380 4.52358 Alpha virt. eigenvalues -- 4.53091 4.53969 4.56051 4.58144 4.60895 Alpha virt. eigenvalues -- 4.66875 4.69538 4.70636 4.77412 4.80752 Alpha virt. eigenvalues -- 4.82304 4.83157 4.83378 4.86277 4.87998 Alpha virt. eigenvalues -- 4.91243 4.97602 5.00600 5.03450 5.04921 Alpha virt. eigenvalues -- 5.07191 5.08968 5.10254 5.11725 5.12539 Alpha virt. eigenvalues -- 5.12645 5.15168 5.16625 5.19566 5.19845 Alpha virt. eigenvalues -- 5.22974 5.24716 5.28420 5.29835 5.30652 Alpha virt. eigenvalues -- 5.34801 5.38140 5.40309 5.42995 5.48689 Alpha virt. eigenvalues -- 5.54727 5.56644 5.62989 5.65467 5.73649 Alpha virt. eigenvalues -- 5.76084 5.81852 5.96741 6.00339 6.39420 Alpha virt. eigenvalues -- 6.47247 6.54124 6.65920 6.80996 6.87780 Alpha virt. eigenvalues -- 7.02105 7.15847 7.19693 7.31465 7.55157 Alpha virt. eigenvalues -- 8.20427 8.27878 8.28810 8.29329 8.31976 Alpha virt. eigenvalues -- 8.32299 8.37305 8.37690 8.39455 8.40015 Alpha virt. eigenvalues -- 8.42713 8.43541 8.44438 8.45383 8.46004 Alpha virt. eigenvalues -- 8.48776 8.51176 8.51368 8.52451 8.53369 Alpha virt. eigenvalues -- 8.54239 8.54869 8.55876 8.57270 8.57720 Alpha virt. eigenvalues -- 8.59142 8.60412 8.61424 8.62419 8.64620 Alpha virt. eigenvalues -- 8.68236 8.69068 8.69527 8.71595 8.72245 Alpha virt. eigenvalues -- 8.73296 8.73422 8.76977 8.78156 8.78782 Alpha virt. eigenvalues -- 8.79280 8.80870 8.82031 8.84170 8.86341 Alpha virt. eigenvalues -- 8.87169 8.89127 8.90363 8.92847 8.93568 Alpha virt. eigenvalues -- 8.97530 9.00479 9.10034 9.17166 9.21411 Alpha virt. eigenvalues -- 9.23997 9.27423 9.30508 9.52864 9.60750 Alpha virt. eigenvalues -- 9.78067 9.82890 17.41070 17.80225 17.91927 Alpha virt. eigenvalues -- 23.78375 23.82100 23.94738 23.99477 24.06422 Alpha virt. eigenvalues -- 24.08251 24.09805 24.10794 24.11544 24.13593 Alpha virt. eigenvalues -- 24.14552 24.15450 24.16363 24.18745 24.21952 Alpha virt. eigenvalues -- 24.23896 24.26032 24.26891 24.27811 24.32268 Alpha virt. eigenvalues -- 24.32959 24.36969 35.69999 35.71520 35.81700 Alpha virt. eigenvalues -- 35.83793 35.95167 50.28288 66.97370 67.01561 Alpha virt. eigenvalues -- 189.55316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.317223 -0.007437 0.000009 0.014722 -0.017983 -0.005505 2 F -0.007437 9.254789 0.000189 -0.003964 -0.001572 -0.002199 3 F 0.000009 0.000189 9.331756 0.002994 0.000851 0.000147 4 O 0.014722 -0.003964 0.002994 8.577359 0.061443 -0.034406 5 N -0.017983 -0.001572 0.000851 0.061443 6.862203 -0.367528 6 N -0.005505 -0.002199 0.000147 -0.034406 -0.367528 7.638446 7 N 0.000159 -0.000270 0.001319 -0.005318 0.062677 -0.019134 8 N -0.234034 0.000205 -0.000030 0.048513 -0.009986 0.001992 9 N 0.000055 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006688 -0.002288 0.001506 0.020113 0.025350 0.249938 11 C -0.010724 -0.010136 -0.016551 -0.030113 0.225950 -0.185730 12 C 0.252557 -0.061469 -0.000421 -0.006421 -0.481395 -0.187666 13 C 0.130715 -0.104419 -0.041574 0.006527 -0.197891 0.043461 14 C 0.265606 -0.030231 0.003591 -0.062267 -0.007774 -0.064255 15 C -0.172145 -0.029014 -0.003321 0.110447 -0.010962 -0.003048 16 C -1.876106 0.028065 0.000151 0.055816 0.001591 -0.007668 17 C -3.650808 -0.002206 -0.000004 -0.065629 -0.000099 0.025847 18 C 3.096619 0.005775 0.000015 -0.032890 0.013636 -0.022981 19 C -0.017586 -0.000000 -0.000000 -0.000459 -0.000261 0.000298 20 C 0.320192 -0.000037 -0.000002 0.005672 0.002505 -0.002498 21 C -0.256096 -0.000024 0.000000 0.000046 -0.000216 0.002024 22 C -0.040008 -0.000002 -0.000000 0.002943 -0.000472 0.000308 23 C -0.042292 -0.000002 0.000000 0.000996 -0.000870 0.000676 24 C -0.066106 -0.000004 0.000002 -0.003631 0.000880 -0.000448 25 C 0.357998 0.000076 -0.000003 0.035897 0.000275 -0.009866 26 C -0.048492 0.045640 -0.067184 -0.100544 0.005483 0.171709 27 C 0.054041 0.017215 -0.024227 -0.036258 0.228641 0.074762 28 C 0.022744 -0.004183 0.288110 0.082162 0.094846 -0.010679 29 C -0.006525 0.082571 -0.181621 0.030500 0.034329 0.016600 30 C -0.024322 -0.008962 0.034179 -0.016604 0.039945 -0.013008 31 C -0.109970 0.147152 0.018547 -0.065445 0.104464 0.006722 32 H 0.000488 -0.000051 -0.000048 0.001274 0.018957 -0.047842 33 H -0.000202 0.003754 -0.002041 -0.001866 -0.072860 0.007548 34 H -0.001708 -0.002105 0.000555 -0.019148 -0.097755 0.139687 35 H -0.165017 0.016493 0.000174 -0.011842 -0.000749 -0.009265 36 H -0.196730 -0.000041 -0.000000 -0.000001 -0.000949 0.000605 37 H 0.013290 0.000003 0.000000 -0.000306 0.000355 -0.000156 38 H 0.000618 -0.000000 0.000000 0.000041 0.000002 0.000006 39 H 0.000067 0.000000 -0.000000 -0.000384 -0.000128 0.000452 40 H 0.003388 0.000056 -0.000012 0.003156 0.004930 -0.009731 41 H -0.000116 -0.001350 -0.024531 -0.004744 0.014143 -0.016624 42 H 0.000033 -0.001490 -0.015468 -0.000548 -0.000049 -0.000168 43 H 0.001038 -0.025807 -0.001584 0.000176 -0.001610 0.000275 44 H -0.004022 0.001514 -0.000097 0.005808 0.023389 -0.019728 45 H -0.104715 -0.002202 0.000036 -0.001331 -0.070080 0.040253 46 H -0.003841 -0.001786 0.000614 -0.013738 -0.003249 0.002383 47 H -0.012757 0.000479 -0.000191 0.000192 -0.000655 0.000511 48 H -0.001581 0.003865 -0.001146 0.005577 0.001996 -0.002151 7 8 9 10 11 12 1 S 0.000159 -0.234034 0.000055 0.006688 -0.010724 0.252557 2 F -0.000270 0.000205 0.000000 -0.002288 -0.010136 -0.061469 3 F 0.001319 -0.000030 0.000000 0.001506 -0.016551 -0.000421 4 O -0.005318 0.048513 0.000000 0.020113 -0.030113 -0.006421 5 N 0.062677 -0.009986 0.000000 0.025350 0.225950 -0.481395 6 N -0.019134 0.001992 -0.000000 0.249938 -0.185730 -0.187666 7 N 7.038646 -0.000568 0.000000 0.278084 0.048507 0.074971 8 N -0.000568 7.150427 0.000034 0.001873 0.006730 0.203794 9 N 0.000000 0.000034 7.047369 0.000000 -0.000000 -0.000002 10 C 0.278084 0.001873 0.000000 5.088649 -0.329860 -0.054761 11 C 0.048507 0.006730 -0.000000 -0.329860 6.628576 -1.359308 12 C 0.074971 0.203794 -0.000002 -0.054761 -1.359308 14.647402 13 C 0.005484 -0.025297 -0.000008 -0.056614 0.422050 -2.929138 14 C 0.008340 -0.297390 0.000027 -0.033871 -0.054589 1.039734 15 C 0.000505 0.151286 -0.000000 0.000884 -0.014074 -0.178700 16 C 0.004111 0.431403 -0.000168 -0.020582 0.024820 0.241667 17 C -0.000446 0.114017 -0.000179 -0.005130 0.005093 -0.110725 18 C 0.000905 -0.314898 -0.004142 0.001638 -0.013371 -0.121253 19 C -0.000003 -0.001540 -0.332506 -0.000226 0.000075 0.001143 20 C 0.000103 -0.230707 0.032173 -0.000815 0.000506 0.002757 21 C -0.000075 -0.103873 0.001833 -0.000710 0.000077 -0.008328 22 C -0.000016 -0.030677 -0.053322 -0.000158 0.000279 0.005085 23 C 0.000005 0.019178 0.672148 -0.000136 -0.000162 0.006864 24 C -0.000007 0.048797 -0.034035 -0.000845 0.001493 -0.004463 25 C -0.000093 0.124166 0.004252 0.003768 -0.000324 0.045305 26 C -0.010921 0.040935 -0.000003 0.032713 0.309945 -2.302741 27 C -0.003822 -0.039605 0.000001 0.054617 -0.037658 -1.604331 28 C 0.020180 -0.004719 0.000000 0.031096 -0.205980 0.290813 29 C -0.011456 0.000846 -0.000000 0.000047 0.077782 -0.300217 30 C 0.006205 -0.009787 0.000000 0.002206 -0.052261 -0.542888 31 C -0.002559 -0.004493 -0.000000 0.002606 -0.022748 -0.867334 32 H -0.023251 0.000202 0.000000 0.412847 -0.035082 0.058992 33 H -0.009828 0.000234 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0.001038 -0.004022 -0.104715 -0.003841 -0.012757 -0.001581 2 F -0.025807 0.001514 -0.002202 -0.001786 0.000479 0.003865 3 F -0.001584 -0.000097 0.000036 0.000614 -0.000191 -0.001146 4 O 0.000176 0.005808 -0.001331 -0.013738 0.000192 0.005577 5 N -0.001610 0.023389 -0.070080 -0.003249 -0.000655 0.001996 6 N 0.000275 -0.019728 0.040253 0.002383 0.000511 -0.002151 7 N 0.000150 -0.008341 0.006517 0.000069 0.000048 0.000156 8 N -0.000188 0.019600 -0.045486 -0.018182 0.012384 0.008444 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000127 0.004082 -0.032945 -0.001580 0.000253 0.001168 11 C 0.000155 0.055891 0.020320 0.005684 -0.001052 -0.010259 12 C 0.003527 0.454635 0.144900 -0.033489 -0.030454 0.025874 13 C 0.004140 -0.189213 -0.035533 -0.016517 -0.020807 0.000669 14 C -0.002742 0.034965 0.075622 0.007582 -0.105526 -0.149599 15 C 0.003627 0.008263 -0.078739 0.315627 0.553742 0.509179 16 C -0.002851 -0.002940 0.227521 0.039949 0.010567 -0.095306 17 C -0.000049 -0.002888 0.069609 -0.007291 0.020225 -0.008184 18 C -0.000510 -0.000122 -0.086263 -0.016460 -0.046192 0.002440 19 C 0.000000 0.000089 0.001666 0.000058 -0.000013 -0.000003 20 C -0.000022 -0.001399 0.005878 -0.002400 -0.004118 0.003141 21 C -0.000014 -0.000469 0.003510 0.002520 -0.002200 0.000167 22 C -0.000001 -0.000046 -0.001208 0.000796 -0.000266 0.000075 23 C 0.000001 0.000020 0.005260 0.001219 -0.000198 -0.000144 24 C 0.000007 0.000626 0.005460 -0.000165 0.002205 -0.001681 25 C 0.000026 0.000351 -0.017000 0.007566 0.002015 -0.002734 26 C -0.006428 -0.016176 -0.069152 0.058657 0.019660 -0.008329 27 C 0.012762 -0.022308 0.021502 0.013984 -0.002868 0.034638 28 C -0.007802 -0.009188 0.004783 -0.010774 -0.008397 -0.006039 29 C -0.100435 0.008855 -0.000634 -0.003733 0.003250 0.013953 30 C 0.403090 0.034191 -0.011876 0.001982 0.004508 0.023093 31 C -0.029699 0.021919 -0.030630 -0.003435 0.017803 0.062971 32 H -0.000051 0.002181 -0.006087 -0.000138 0.000012 0.000038 33 H -0.000556 -0.023495 0.019199 0.000234 -0.000305 -0.000668 34 H 0.000155 -0.010552 0.040765 0.014288 0.000289 -0.005835 35 H -0.006034 -0.029324 0.032246 0.008170 -0.034636 -0.017552 36 H -0.000003 -0.000789 -0.001681 -0.000624 0.001294 -0.000385 37 H 0.000000 0.000230 0.000643 0.000411 -0.000365 0.000005 38 H 0.000000 -0.000009 -0.000192 -0.000046 0.000032 0.000000 39 H -0.000000 -0.000006 0.000029 0.000315 -0.000042 -0.000025 40 H 0.000003 0.001073 -0.005870 -0.009291 0.002191 0.001371 41 H 0.001226 0.001039 -0.006634 -0.001613 -0.000145 -0.001152 42 H -0.000371 0.000011 -0.000331 -0.000088 0.000077 -0.000798 43 H 0.686084 -0.002744 0.000645 0.000283 0.000228 -0.001670 44 H -0.002744 0.754130 -0.119596 -0.003716 0.001583 0.003703 45 H 0.000645 -0.119596 0.857180 0.009033 -0.004462 -0.006356 46 H 0.000283 -0.003716 0.009033 0.679839 -0.026496 -0.053277 47 H 0.000228 0.001583 -0.004462 -0.026496 0.618721 -0.007368 48 H -0.001670 0.003703 -0.006356 -0.053277 -0.007368 0.652574 Mulliken charges: 1 1 S -0.781419 2 F -0.304592 3 F -0.304689 4 O -0.554519 5 N 0.516250 6 N -0.382367 7 N -0.463259 8 N -0.021461 9 N -0.323993 10 C 0.360043 11 C 0.206262 12 C -0.505899 13 C -0.045021 14 C -0.093329 15 C -0.433637 16 C 1.207160 17 C 0.689209 18 C -0.325903 19 C -0.837341 20 C 0.795622 21 C -0.195888 22 C -0.351456 23 C 1.225417 24 C -0.511540 25 C 0.022628 26 C 0.520802 27 C -0.319613 28 C -0.081003 29 C 0.171978 30 C -0.334649 31 C 0.217418 32 H -0.010123 33 H 0.018206 34 H 0.575504 35 H 0.086201 36 H 0.015301 37 H 0.014058 38 H 0.052581 39 H 0.065951 40 H -0.037674 41 H 0.012061 42 H 0.072520 43 H 0.073700 44 H 0.029020 45 H 0.146433 46 H 0.060663 47 H 0.037242 48 H 0.027147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.781419 2 F -0.304592 3 F -0.304689 4 O 0.020985 5 N 0.516250 6 N -0.382367 7 N -0.463259 8 N -0.021461 9 N -0.323993 10 C 0.349921 11 C 0.224468 12 C -0.330445 13 C -0.045021 14 C -0.007129 15 C -0.308586 16 C 1.207160 17 C 0.704510 18 C -0.325903 19 C -0.837341 20 C 0.795622 21 C -0.181830 22 C -0.298874 23 C 1.225417 24 C -0.445589 25 C -0.015046 26 C 0.520802 27 C -0.307552 28 C -0.081003 29 C 0.244497 30 C -0.260949 31 C 0.217418 Electronic spatial extent (au): = 99752.7461 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2872 Y= 0.9257 Z= -3.0437 Tot= 12.6923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.2709 YY= -193.2594 ZZ= -234.4762 XY= -100.2122 XZ= -92.0807 YZ= -3.4554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3980 YY= 17.4094 ZZ= -23.8074 XY= -100.2122 XZ= -92.0807 YZ= -3.4554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -318.9948 YYY= -5084.5346 ZZZ= -3935.5785 XYY= -1029.7141 XXY= -1700.2876 XXZ= -1231.5414 XZZ= -1020.4139 YZZ= -1544.1786 YYZ= -1169.8230 XYZ= -577.5912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4245.8389 YYYY= -93475.9575 ZZZZ= -59153.8909 XXXY= -2315.4966 XXXZ= -2935.1463 YYYX= -11920.1139 YYYZ= -26918.0290 ZZZX= -12599.8133 ZZZY= -23919.8356 XXYY= -16323.9266 XXZZ= -11087.5664 YYZZ= -21433.3587 XXYZ= -8531.8622 YYXZ= -5081.3681 ZZXY= -5560.4643 N-N= 3.134842562048D+03 E-N=-1.047664435489D+04 KE= 1.788438779724D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\25-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0,-2.99562, 7.983393,6.705351\F,0,-2.01582,10.796386,2.824369\F,0,2.461922,9.47850 1,0.052751\O,0,1.049063,8.394232,4.505522\N,0,1.083581,11.158343,5.096 596\N,0,2.107079,10.87341,5.928114\N,0,2.704419,12.485607,4.456994\N,0 ,-0.529294,7.361546,6.476198\N,0,3.815243,4.266424,11.913516\C,0,3.051 368,11.696196,5.506311\C,0,1.457776,12.111898,4.225239\C,0,-0.144641,1 0.403713,5.144058\C,0,-0.084434,9.167517,4.203926\C,0,-1.387741,8.3214 67,4.371864\C,0,-1.376296,7.099205,3.446652\C,0,-1.519538,7.873711,5.7 99365\C,0,-2.201485,7.296354,8.061293\C,0,-0.888086,7.035864,7.764225\ C,0,3.016499,4.738412,11.211702\C,0,0.111992,6.451373,8.664039\C,0,-0. 089772,6.418183,10.052229\C,0,0.857431,5.854169,10.892029\C,0,2.034938 ,5.317649,10.349718\C,0,2.252407,5.352669,8.964998\C,0,1.29565,5.91597 9,8.134338\C,0,0.06184,9.644872,2.768035\C,0,1.202558,9.324516,2.03218 5\C,0,1.34902,9.801979,0.737676\C,0,0.392157,10.601097,0.127937\C,0,-0 .751291,10.927087,0.851524\C,0,-0.895472,10.448476,2.144773\H,0,4.0236 7,11.731608,5.978896\H,0,0.798727,12.498506,3.461024\H,0,0.85165,7.943 409,5.351502\H,0,-2.242823,8.955945,4.12474\H,0,-2.739597,7.103867,8.9 78926\H,0,-0.985774,6.852614,10.484251\H,0,0.697625,5.83381,11.965116\ H,0,3.164661,4.936638,8.549746\H,0,1.455237,5.938321,7.06168\H,0,1.971 927,8.707471,2.479592\H,0,0.541106,10.95748,-0.885612\H,0,-1.532113,11 .548535,0.425907\H,0,-0.974364,11.057406,4.872955\H,0,-0.277739,10.078 346,6.177004\H,0,-0.497669,6.482883,3.650289\H,0,-2.273076,6.493707,3. 600655\H,0,-1.346258,7.412245,2.399759\\Version=ES64L-G16RevA.03\HF=-1 794.6604577\RMSD=5.430e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 1 days 7 hours 28 minutes 35.1 seconds. Elapsed time: 0 days 7 hours 52 minutes 50.9 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 25 20:27:01 2024.