Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_diMethylformamide_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-28411.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= 28413. 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 7-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n,n -diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=148/2; 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; ----------------------------------------------------- Isavuconazole_GALJUC_2113413_opt_diMethylformamide_UV ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93477 8.07979 6.76665 F -1.99035 10.8034 2.7256 F 2.4293 9.26976 -0.05244 O 1.11159 8.45284 4.49623 N 1.10935 11.30224 5.05097 N 2.12873 11.11538 5.93255 N 2.6186 12.80349 4.51248 N -0.48224 7.37607 6.52252 N 3.72433 4.02696 11.955 C 3.00579 12.03436 5.56767 C 1.42341 12.31481 4.21759 C -0.09426 10.48301 5.10013 C -0.03803 9.22059 4.18171 C -1.34251 8.3672 4.40909 C -1.40471 7.13408 3.48463 C -1.4531 7.92695 5.85009 C -2.15211 7.34743 8.11726 C -0.84977 7.04266 7.8151 C 2.9539 4.53724 11.25899 C 0.12925 6.40408 8.71199 C -0.12438 6.26662 10.08731 C 0.79487 5.65511 10.92459 C 2.00234 5.16683 10.39986 C 2.27054 5.30178 9.02978 C 1.34194 5.91425 8.20078 C 0.08967 9.63701 2.71201 C 1.21196 9.26242 1.96586 C 1.32216 9.65197 0.64227 C 0.36106 10.40945 -0.00423 C -0.76208 10.7907 0.72497 C -0.8716 10.4027 2.04946 H 3.94772 12.15757 6.0806 H 0.76623 12.66243 3.43615 H 0.92586 7.98106 5.33055 H -2.19821 9.00656 4.18869 H -2.69475 7.17631 9.03288 H -1.04255 6.64851 10.51517 H 0.58644 5.55856 11.98258 H 3.20022 4.9262 8.62101 H 1.5518 6.01006 7.14419 H 1.98808 8.66788 2.4253 H 0.48414 10.69269 -1.04136 H -1.54916 11.38292 0.27612 H -0.94526 11.10901 4.83566 H -0.20918 10.16958 6.13607 H -0.5461 6.4811 3.64765 H -2.31419 6.56475 3.68579 H -1.4193 7.43663 2.43647 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934770 8.079789 6.766646 2 9 0 -1.990352 10.803401 2.725600 3 9 0 2.429297 9.269762 -0.052443 4 8 0 1.111587 8.452843 4.496227 5 7 0 1.109346 11.302236 5.050967 6 7 0 2.128731 11.115384 5.932552 7 7 0 2.618602 12.803493 4.512475 8 7 0 -0.482235 7.376068 6.522518 9 7 0 3.724325 4.026957 11.954996 10 6 0 3.005789 12.034357 5.567670 11 6 0 1.423413 12.314807 4.217588 12 6 0 -0.094261 10.483005 5.100128 13 6 0 -0.038031 9.220592 4.181714 14 6 0 -1.342512 8.367203 4.409087 15 6 0 -1.404711 7.134082 3.484628 16 6 0 -1.453101 7.926952 5.850088 17 6 0 -2.152107 7.347431 8.117261 18 6 0 -0.849769 7.042657 7.815101 19 6 0 2.953897 4.537239 11.258990 20 6 0 0.129247 6.404079 8.711993 21 6 0 -0.124381 6.266624 10.087310 22 6 0 0.794865 5.655107 10.924590 23 6 0 2.002344 5.166827 10.399860 24 6 0 2.270544 5.301779 9.029783 25 6 0 1.341937 5.914251 8.200775 26 6 0 0.089665 9.637015 2.712013 27 6 0 1.211963 9.262421 1.965862 28 6 0 1.322164 9.651969 0.642269 29 6 0 0.361055 10.409455 -0.004225 30 6 0 -0.762081 10.790698 0.724967 31 6 0 -0.871596 10.402701 2.049456 32 1 0 3.947718 12.157570 6.080598 33 1 0 0.766226 12.662434 3.436152 34 1 0 0.925855 7.981059 5.330550 35 1 0 -2.198207 9.006559 4.188690 36 1 0 -2.694745 7.176308 9.032879 37 1 0 -1.042553 6.648510 10.515173 38 1 0 0.586441 5.558564 11.982578 39 1 0 3.200220 4.926197 8.621014 40 1 0 1.551802 6.010063 7.144185 41 1 0 1.988078 8.667875 2.425302 42 1 0 0.484136 10.692691 -1.041358 43 1 0 -1.549164 11.382922 0.276120 44 1 0 -0.945255 11.109013 4.835658 45 1 0 -0.209183 10.169582 6.136067 46 1 0 -0.546100 6.481099 3.647645 47 1 0 -2.314191 6.564746 3.685793 48 1 0 -1.419298 7.436634 2.436468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963874 0.000000 3 F 8.757238 5.440852 0.000000 4 O 4.654780 4.275777 4.805634 0.000000 5 N 5.448173 3.906955 5.649603 2.902892 0.000000 6 N 5.962348 5.229600 6.270313 3.191667 1.360607 7 N 7.631160 5.332518 5.775947 4.604293 2.195814 8 N 2.563152 5.332693 7.435940 2.793845 4.484795 9 N 9.364185 12.796854 13.165967 9.058041 10.365009 10 C 7.236463 5.878268 6.289753 4.190851 2.097494 11 C 6.589904 4.020469 5.340156 3.884539 1.348502 12 C 4.076913 3.055519 5.864238 2.437278 1.456786 13 C 4.046530 2.904670 4.900838 1.417737 2.530873 14 C 2.859367 3.031318 5.911549 2.457138 3.877891 15 C 3.742604 3.792493 5.636632 3.015662 5.113454 16 C 1.748937 4.280774 7.191385 2.947393 4.312455 17 C 1.724259 6.406239 9.561835 4.998552 5.973250 18 C 2.553846 6.430175 8.809683 4.104932 5.442663 19 C 8.210190 11.684568 12.272754 8.028762 9.365207 20 C 3.997572 7.725518 9.503563 4.789061 6.193194 21 C 4.713031 8.846410 10.879095 6.129223 7.228016 22 C 6.089151 10.074016 11.671862 7.017941 8.154043 23 C 6.786802 10.325060 11.236859 6.815000 8.188489 24 C 6.319369 9.389665 9.912463 5.641411 7.292794 25 C 5.003649 8.061357 8.975378 4.496797 6.245460 26 C 5.292656 2.384767 3.640188 2.372764 3.046870 27 C 6.453026 3.634094 2.357013 2.658616 3.699898 28 C 7.622416 4.079072 1.361782 4.041688 4.712249 29 C 7.882544 3.624397 2.361959 4.964443 5.187674 30 C 6.969325 2.347625 3.619738 4.816492 4.741117 31 C 5.648406 1.367240 4.073994 3.704274 3.707069 32 H 8.029172 6.953450 6.946886 4.927360 3.138167 33 H 6.766845 3.399943 5.142599 4.354732 2.139041 34 H 4.120260 4.822410 5.735652 0.976305 3.337971 35 H 2.836774 2.326473 6.282538 3.369854 4.117470 36 H 2.451469 7.309839 10.638676 6.057963 6.881135 37 H 4.436271 8.879127 11.428001 6.642563 7.493022 38 H 6.779487 10.947137 12.728348 8.043512 9.017230 39 H 7.142963 9.810172 9.730865 5.814937 7.600715 40 H 4.955364 7.419356 7.949031 3.629414 5.708277 41 H 6.589958 4.525324 2.587694 2.259028 3.821799 42 H 8.915217 4.508361 2.605059 6.006285 6.154580 43 H 7.413334 2.555473 4.516808 5.785695 5.465652 44 H 4.106468 2.374441 6.218036 3.376544 2.074868 45 H 3.491946 3.899433 6.787408 2.716745 2.049113 46 H 4.241429 4.649551 5.506385 2.712156 5.287076 47 H 3.488858 4.358100 6.617567 3.994705 6.002343 48 H 4.632574 3.427072 4.936266 3.417699 5.307780 6 7 8 9 10 6 N 0.000000 7 N 2.259713 0.000000 8 N 4.598661 6.566004 0.000000 9 N 9.437243 11.560334 7.643527 0.000000 10 C 1.321696 1.361955 5.897262 10.268042 0.000000 11 C 2.208436 1.324481 5.773676 11.569362 2.098878 12 C 2.456527 3.617959 3.439008 10.161268 3.497942 13 C 3.369054 4.472615 3.013129 10.077355 4.370696 14 C 4.682197 5.948259 2.487773 10.072304 5.805003 15 C 5.859037 7.027499 3.184069 10.378264 6.914063 16 C 4.796084 6.492197 1.303156 8.904246 6.068957 17 C 6.107045 8.094613 2.309220 7.764420 7.421023 18 C 5.385402 7.491606 1.384563 6.866987 6.695770 19 C 8.504342 10.675151 6.503854 1.156880 9.412789 20 C 5.824056 8.048934 2.472342 5.393734 7.061253 21 C 6.771189 9.018503 3.750556 4.828757 7.968178 22 C 7.517597 9.774490 4.896012 3.506329 8.618562 23 C 7.440305 9.662285 5.107608 2.585144 8.456946 24 C 6.588699 8.763728 4.262258 3.506497 7.606209 25 C 5.728496 7.918023 2.877683 4.830303 6.867120 26 C 4.088427 4.434385 4.467538 11.406851 4.733477 27 C 4.473093 4.582910 5.214571 11.554430 4.886150 28 C 5.547903 5.156680 6.558423 12.860363 5.724504 29 C 6.234447 5.588248 7.246444 13.966776 6.378161 30 C 5.964994 5.461280 6.734212 13.856031 6.260615 31 C 4.958660 4.900178 5.414831 12.644854 5.483999 32 H 2.101614 2.154710 6.533187 10.033211 1.079586 33 H 3.237560 2.147013 6.247397 12.485692 3.154916 34 H 3.410764 5.175955 1.941525 8.206683 4.561971 35 H 5.119628 6.141921 3.324126 10.963044 6.176627 36 H 6.956599 8.962752 3.352166 7.724095 8.252539 37 H 7.142158 9.344531 4.096900 5.627500 8.359079 38 H 8.358213 10.602882 5.853003 3.491833 9.430810 39 H 6.832419 8.903379 4.895511 3.492672 7.738647 40 H 5.278750 7.363060 2.527795 5.638836 6.394654 41 H 4.279122 4.675167 4.955642 10.740938 4.716292 42 H 7.177659 6.313200 8.315412 14.961151 7.199865 43 H 6.752312 6.110237 7.497380 14.775522 7.012308 44 H 3.263833 3.959392 4.122470 11.074541 4.123451 45 H 2.530178 4.191647 2.833306 9.330823 3.759855 46 H 5.818257 7.122916 3.011635 9.657713 6.865937 47 H 6.745057 7.996112 3.472940 10.549112 7.858772 48 H 6.192279 7.029766 4.192560 11.343947 7.108085 11 12 13 14 15 11 C 0.000000 12 C 2.537264 0.000000 13 C 3.422174 1.562156 0.000000 14 C 4.823960 2.551918 1.575323 0.000000 15 C 5.947725 3.942386 2.589839 1.542427 0.000000 16 C 5.494785 2.990367 2.541535 1.510806 2.495273 17 C 7.257177 4.813486 4.844232 3.930131 4.697383 18 C 6.775324 4.447231 4.313215 3.687567 4.366843 19 C 10.602560 9.087078 8.998515 8.947007 9.283413 20 C 7.537324 5.452812 5.337055 4.953275 5.496479 21 C 8.569120 6.530755 6.603745 6.175637 6.781382 22 C 9.472621 7.617316 7.672860 7.373983 7.898008 23 C 9.468330 7.793886 7.698148 7.570986 7.956039 24 C 8.547363 6.919508 6.647585 6.618295 6.900259 25 C 7.539200 5.705277 5.384148 5.253583 5.592326 26 C 3.349061 2.540201 1.532885 2.558049 3.015753 27 C 3.798953 3.608278 2.544452 3.646383 3.699116 28 C 4.459133 4.750725 3.816266 4.789576 4.674891 29 C 4.752123 5.125148 4.369754 5.152694 5.100793 30 C 4.392914 4.436518 3.865046 4.447805 4.625964 31 C 3.691072 3.149174 2.576575 3.151646 3.609404 32 H 3.141281 4.483646 5.302622 6.719179 7.786077 33 H 1.078602 2.873876 3.612336 4.882867 5.939528 34 H 4.501957 2.711727 1.945596 2.478647 3.091332 35 H 4.905249 2.727123 2.170765 1.090672 2.152094 36 H 8.157844 5.758758 5.896696 4.962481 5.696408 37 H 8.823122 6.702635 6.909224 6.350446 7.056593 38 H 10.326781 8.490088 8.640248 8.304642 8.869166 39 H 8.782867 7.357198 6.973914 7.086414 7.243108 40 H 6.952068 5.186030 4.648796 4.627518 4.837018 41 H 4.102590 3.845195 2.737809 3.888269 3.871138 42 H 5.583011 6.172225 5.451625 6.200959 6.059372 43 H 5.023922 5.118364 4.713052 5.120418 5.326165 44 H 2.728835 1.089046 2.194728 2.803087 4.223323 45 H 3.308764 1.088398 2.179305 2.741435 4.204007 46 H 6.183524 4.281252 2.836932 2.184366 1.090951 47 H 6.878640 4.720295 3.532755 2.171673 1.091680 48 H 5.920301 4.258073 2.852418 2.182448 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442238 0.000000 18 C 2.237691 1.371230 0.000000 19 C 7.756804 6.621096 5.710111 0.000000 20 C 3.607418 2.539330 1.473319 4.236854 0.000000 21 C 4.740911 3.026699 2.508256 3.720135 1.405247 22 C 5.997099 4.407913 3.781407 2.454154 2.428908 23 C 6.344983 5.217735 4.281853 1.428264 2.808590 24 C 5.555855 4.957543 3.773919 2.453743 2.429240 25 C 4.170004 3.777476 2.495119 3.721190 1.404241 26 C 3.892551 6.283665 5.801270 10.356754 6.815659 27 C 4.896249 7.268003 6.587237 10.569953 7.406259 28 C 6.148102 8.559028 7.935699 11.896965 8.780221 29 C 6.612637 9.036067 8.599028 12.964018 9.595271 30 C 5.911465 8.272501 8.020318 12.801558 9.155844 31 C 4.572995 6.913222 6.673308 11.569510 7.834543 32 H 6.864409 8.030772 7.224037 9.266761 7.389697 33 H 5.759973 7.660203 7.305377 11.489190 8.210192 34 H 2.435627 4.200130 3.194751 7.149773 3.815181 35 H 2.116832 4.264798 4.338900 9.823856 5.714037 36 H 3.497900 1.078005 2.214674 6.620227 2.945206 37 H 4.854481 2.733054 2.735490 4.580649 2.164329 38 H 6.883054 5.063632 4.651139 2.677972 3.408907 39 H 6.191604 5.896062 4.640184 2.677850 3.409294 40 H 3.791911 4.056399 2.698874 4.589848 2.153354 41 H 4.911195 7.161222 6.304335 9.799439 6.935597 42 H 7.674257 10.100537 9.671552 13.974544 10.660488 43 H 6.559122 8.839243 8.727158 13.702714 9.938304 44 H 3.378237 5.135651 5.041969 9.982524 6.190067 45 H 2.580408 3.957855 3.606545 8.244556 4.574816 46 H 2.786377 4.827759 4.216071 8.600066 5.109760 47 H 2.698380 4.502974 4.407280 9.445467 5.590965 48 H 3.448819 5.728558 5.423032 10.264902 6.545714 21 22 23 24 25 21 C 0.000000 22 C 1.385642 0.000000 23 C 2.414581 1.404195 0.000000 24 C 2.790153 2.427501 1.402588 0.000000 25 C 2.415216 2.790271 2.414696 1.387331 0.000000 26 C 8.111742 9.154197 9.096368 7.966475 6.749346 27 C 8.758912 9.666721 9.409087 8.167390 7.078225 28 C 10.137152 11.044414 10.760563 9.495998 8.432197 29 C 10.919605 11.926064 11.765371 10.552147 9.406966 30 C 10.417647 11.525220 11.527078 10.406489 9.170296 31 C 9.070422 10.202193 10.266604 9.198772 7.929983 32 H 8.206033 8.699814 8.444584 7.649345 7.089730 33 H 9.270246 10.255738 10.305598 9.366479 8.280764 34 H 5.164208 6.059744 5.897172 4.761413 3.561322 35 H 6.826545 8.097102 8.424180 7.558526 6.179953 36 H 2.923375 4.250882 5.288601 5.307350 4.310451 37 H 1.082563 2.128515 3.388227 3.872555 3.403141 38 H 2.144448 1.082636 2.159453 3.408979 3.872896 39 H 3.872950 3.409326 2.158032 1.082798 2.146175 40 H 3.396675 3.871745 3.393148 2.138629 1.081483 41 H 8.302702 9.096066 8.709255 7.418191 6.430866 42 H 11.991981 12.986829 12.796156 11.562053 10.439652 43 H 11.156431 12.316341 12.399321 11.322415 10.053108 44 H 7.190439 8.357524 8.657844 7.852134 6.598546 45 H 5.554511 6.657218 6.935297 6.182083 4.977633 46 H 6.457022 7.445427 7.335822 6.188028 4.961551 47 H 6.772264 7.930565 8.103416 7.153538 5.845980 48 H 7.847364 8.951233 8.959647 7.851391 6.570335 26 27 28 29 30 26 C 0.000000 27 C 1.398790 0.000000 28 C 2.408966 1.384121 0.000000 29 C 2.836946 2.433305 1.384005 0.000000 30 C 2.450471 2.787885 2.376472 1.392301 0.000000 31 C 1.396166 2.376646 2.712260 2.395220 1.384488 32 H 5.708339 5.726892 6.538118 7.276340 7.261772 33 H 3.183594 3.731022 4.144605 4.132345 3.631755 34 H 3.209072 3.611769 4.992893 5.888627 5.652839 35 H 2.795069 4.078687 5.038518 5.108667 4.152468 36 H 7.332214 8.340082 9.626359 10.072755 9.263930 37 H 8.432223 9.219875 10.587109 11.259332 10.634121 38 H 10.140213 10.697871 12.078901 12.933112 12.487095 39 H 8.172126 8.188226 9.461521 10.607626 10.603762 40 H 5.910734 6.124406 7.455946 8.477753 8.331560 41 H 2.150676 1.080243 2.142683 3.403367 3.867931 42 H 3.918910 3.408633 2.149417 1.082135 2.163924 43 H 3.415776 3.869829 3.372653 2.162214 1.082447 44 H 2.783470 4.037229 4.984845 5.061649 4.127064 45 H 3.478086 4.498134 5.726671 6.171377 5.474622 46 H 3.352523 3.695258 4.751538 5.439767 5.211654 47 H 4.020648 4.761237 5.658362 5.962798 5.388340 48 H 2.682270 3.237052 3.955057 4.238432 3.822423 31 32 33 34 35 31 C 0.000000 32 H 6.523454 0.000000 33 H 3.116373 4.167718 0.000000 34 H 4.456541 5.209364 5.052672 0.000000 35 H 2.878443 7.161046 4.766508 3.480698 0.000000 36 H 7.905800 8.811995 8.567336 5.240573 5.202166 37 H 9.262372 8.655519 9.463166 5.703563 6.849841 38 H 11.147127 9.469870 11.114796 7.087536 8.965915 39 H 9.474025 7.700988 9.625824 5.033098 8.089367 40 H 7.150132 6.683074 7.656414 2.750619 5.637065 41 H 3.365801 5.420272 4.297818 3.168675 4.555132 42 H 3.387512 8.053852 4.899751 6.938968 6.114851 43 H 2.136505 8.031672 4.121163 6.576143 4.623479 44 H 2.875278 5.156601 2.702018 3.678324 2.531555 45 H 4.146508 4.608145 3.802009 2.593608 3.016806 46 H 4.247248 7.637800 6.322644 2.692341 3.065964 47 H 4.414587 8.730766 6.836160 3.899880 2.495758 48 H 3.040939 8.023203 5.751945 3.764552 2.478234 36 37 38 39 40 36 H 0.000000 37 H 2.281558 0.000000 38 H 4.699362 2.448445 0.000000 39 H 6.323231 4.955333 4.304863 0.000000 40 H 4.791707 4.301378 4.954374 2.464360 0.000000 41 H 8.234906 8.871785 10.147607 7.338684 5.433430 42 H 11.133754 12.338541 13.999737 11.575448 9.490523 43 H 9.782064 11.292011 13.248589 11.570791 9.254940 44 H 6.011950 7.222357 9.177802 8.351114 6.128938 45 H 4.850694 5.680583 7.488404 6.729939 4.628063 46 H 5.839584 6.887484 8.461964 6.417712 4.104736 47 H 5.395383 6.947266 8.846621 7.579576 5.216709 48 H 6.723628 8.125795 9.933698 8.117318 5.746750 41 42 43 44 45 41 H 0.000000 42 H 4.287126 0.000000 43 H 4.950004 2.519221 0.000000 44 H 4.513692 6.062656 4.607507 0.000000 45 H 4.566493 7.229783 6.132432 1.765048 0.000000 46 H 3.563449 6.386364 6.033340 4.794610 4.462137 47 H 4.951920 6.871428 5.951971 4.883292 4.840428 48 H 3.623022 5.130326 4.500795 4.412165 4.756092 46 47 48 46 H 0.000000 47 H 1.770480 0.000000 48 H 1.772702 1.766872 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): 0.2256754 0.0705529 0.0648352 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 3100.7105560679 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.08D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2021 62. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2829 2712. Error on total polarization charges = 0.02280 SCF Done: E(RB3LYP) = -1795.87236327 A.U. after 14 cycles NFock= 14 Conv=0.93D-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 0.11825957D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2021 62. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2829 2712. 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 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 136 NMult 130 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 -1.8094 1.2032 -1.5708 7.1889 0.7121 2 -0.2204 -0.1658 0.6017 0.4381 0.0483 3 -0.2812 0.3119 -0.5488 0.4775 0.0530 4 0.0009 -0.3630 0.5927 0.4830 0.0565 5 0.2328 -0.2369 0.3853 0.2588 0.0309 6 0.1086 -0.2594 0.6963 0.5639 0.0694 7 0.1916 -0.1413 0.0903 0.0648 0.0080 8 -0.2031 0.2129 -0.2084 0.1300 0.0163 9 0.3623 -0.2564 0.1602 0.2227 0.0281 10 0.2723 -0.2392 -0.0832 0.1383 0.0178 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2689 -0.1783 0.2330 0.1584 0.7107 2 0.0371 0.0274 -0.0995 0.0120 0.0485 3 0.0467 -0.0517 0.0914 0.0132 0.0529 4 0.0008 0.0639 -0.1048 0.0151 0.0573 5 -0.0417 0.0425 -0.0693 0.0083 0.0310 6 -0.0206 0.0480 -0.1294 0.0195 0.0703 7 -0.0353 0.0259 -0.0165 0.0022 0.0079 8 0.0382 -0.0404 0.0397 0.0047 0.0166 9 -0.0686 0.0490 -0.0302 0.0080 0.0282 10 -0.0529 0.0454 0.0165 0.0051 0.0178 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7204 4.3696 -3.2020 2 -1.9064 -0.1126 -0.6974 3 1.9774 0.9381 -0.5171 4 -2.5939 -0.8395 -0.3122 5 -1.5331 -0.7908 0.4906 6 -2.3312 0.0046 0.4735 7 -0.6323 -0.9970 0.3173 8 1.0325 0.4645 -0.6497 9 -1.3828 -1.3310 0.5647 10 -0.6139 -1.5702 0.4184 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0617 -4.3592 7.6436 2.9987 4.8525 -0.1619 2 -0.2560 0.8791 -2.3027 0.6267 0.5204 -1.1365 3 0.1357 -1.3501 2.5530 0.4316 0.9089 0.4249 4 -0.6910 1.8828 -1.3408 0.4082 -0.0994 -1.0183 5 -0.1335 1.0828 -1.9708 -0.3865 -0.8169 -0.2450 6 0.0167 1.5709 -1.9715 -0.4658 -0.1438 -1.9394 7 -0.1917 0.4806 -1.3386 -0.0906 -0.8804 0.7060 8 0.1626 -1.3740 0.0901 0.5541 0.2583 0.5199 9 -0.2797 1.2130 -0.7386 -0.7385 -1.2396 0.3994 10 -0.0708 1.1426 0.2066 -0.3761 -1.1235 1.0825 <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 92.2461 118.0812 -149.9763 20.1170 89.77 2 -22.0694 40.2882 -37.1707 -6.3173 91.14 3 -19.8187 54.1397 -49.0545 -4.9112 90.77 4 -115.6458 146.6692 -123.3905 -30.7890 93.90 5 -12.0476 26.3351 -28.6430 -4.7852 91.27 6 11.7533 -64.6393 2.6165 -16.7565 92.27 7 -12.8763 -17.7599 -2.7787 -11.1383 98.82 8 -22.8433 21.5045 -18.1188 -6.4859 93.32 9 1.4191 52.5103 -6.9712 15.6527 85.97 10 -35.9282 -21.3780 -59.7140 -39.0067 104.85 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 7319.4282 -3717.9715 -3556.7784 14.8928 2 -297.0845 -13.2003 296.7510 -4.5113 3 393.2600 -206.9419 -200.6501 -4.7773 4 1.6000 -215.5058 130.8455 -27.6868 5 252.4120 -132.4823 -133.6783 -4.5829 6 179.1049 0.8370 -233.1288 -17.7290 7 85.6879 -99.6189 -20.2604 -11.3971 8 148.3130 -69.9273 -95.7384 -5.7842 9 354.3166 -241.3747 -63.9707 16.3237 10 118.2292 -265.5639 24.6295 -40.9017 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4865 -0.2146 -0.3660 1.0670 0.7114 2 -0.0082 -0.0045 -0.0599 0.0726 0.0484 3 -0.0131 -0.0161 -0.0501 0.0794 0.0529 4 0.0000 -0.0232 -0.0621 0.0853 0.0569 5 -0.0097 -0.0101 -0.0267 0.0465 0.0310 6 -0.0022 -0.0125 -0.0901 0.1048 0.0699 7 -0.0068 -0.0037 -0.0015 0.0119 0.0079 8 -0.0078 -0.0086 -0.0083 0.0246 0.0164 9 -0.0249 -0.0126 -0.0048 0.0423 0.0282 10 -0.0144 -0.0109 -0.0014 0.0266 0.0178 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0429 eV 306.67 nm f=0.7121 =0.000 113 -> 114 0.69923 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72378887 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 4.5015 eV 275.43 nm f=0.0483 =0.000 109 -> 114 0.35511 112 -> 114 0.13965 113 -> 115 0.53037 113 -> 116 -0.15555 113 -> 117 0.17758 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5277 eV 273.84 nm f=0.0530 =0.000 112 -> 114 0.68691 113 -> 115 -0.11886 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7734 eV 259.74 nm f=0.0565 =0.000 109 -> 114 -0.40499 113 -> 115 0.41734 113 -> 116 0.13196 113 -> 117 -0.32746 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8796 eV 254.09 nm f=0.0309 =0.000 111 -> 114 0.69611 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0239 eV 246.79 nm f=0.0694 =0.000 106 -> 114 -0.11181 109 -> 114 0.10450 110 -> 114 0.29259 110 -> 118 0.16690 112 -> 115 -0.29158 112 -> 116 -0.29128 113 -> 116 0.39071 113 -> 117 0.13068 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0477 eV 245.62 nm f=0.0080 =0.000 106 -> 114 -0.19095 110 -> 114 0.58182 112 -> 116 0.17108 113 -> 116 -0.23651 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1071 eV 242.77 nm f=0.0163 =0.000 110 -> 118 -0.14046 112 -> 115 0.39135 112 -> 116 0.25216 113 -> 116 0.47902 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1590 eV 240.33 nm f=0.0281 =0.000 103 -> 114 -0.10464 106 -> 114 0.56075 106 -> 115 0.12107 107 -> 114 0.20381 109 -> 114 -0.11558 110 -> 114 0.22334 113 -> 117 0.14531 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2453 eV 236.37 nm f=0.0178 =0.000 108 -> 114 0.15654 109 -> 114 -0.17098 110 -> 118 -0.11742 111 -> 115 0.11617 112 -> 115 -0.34921 112 -> 116 0.36538 112 -> 117 0.11610 113 -> 117 0.26582 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90317 -24.70844 -24.70192 -19.13408 -14.41292 Alpha occ. eigenvalues -- -14.34976 -14.33880 -14.32777 -14.31880 -10.27608 Alpha occ. eigenvalues -- -10.27227 -10.27182 -10.26127 -10.24768 -10.23452 Alpha occ. eigenvalues -- -10.23154 -10.22943 -10.22877 -10.22796 -10.22023 Alpha occ. eigenvalues -- -10.21702 -10.21433 -10.21330 -10.20602 -10.20569 Alpha occ. eigenvalues -- -10.20134 -10.19986 -10.19866 -10.19720 -10.19615 Alpha occ. eigenvalues -- -10.17244 -7.98833 -5.95104 -5.94744 -5.94484 Alpha occ. eigenvalues -- -1.24344 -1.23707 -1.09237 -1.04828 -0.99140 Alpha occ. eigenvalues -- -0.93016 -0.91857 -0.89214 -0.89090 -0.85821 Alpha occ. eigenvalues -- -0.83588 -0.82098 -0.81193 -0.78932 -0.77703 Alpha occ. eigenvalues -- -0.77080 -0.75384 -0.74196 -0.68711 -0.67278 Alpha occ. eigenvalues -- -0.65655 -0.64745 -0.63977 -0.63944 -0.61988 Alpha occ. eigenvalues -- -0.60885 -0.60293 -0.57426 -0.57266 -0.55846 Alpha occ. eigenvalues -- -0.55200 -0.54896 -0.53417 -0.52909 -0.51023 Alpha occ. eigenvalues -- -0.50235 -0.49355 -0.49229 -0.48420 -0.48040 Alpha occ. eigenvalues -- -0.47449 -0.47116 -0.46219 -0.45558 -0.45464 Alpha occ. eigenvalues -- -0.44791 -0.44563 -0.44391 -0.43990 -0.43684 Alpha occ. eigenvalues -- -0.42968 -0.41899 -0.41584 -0.41469 -0.40275 Alpha occ. eigenvalues -- -0.39713 -0.39169 -0.39014 -0.38397 -0.38020 Alpha occ. eigenvalues -- -0.37540 -0.37342 -0.36659 -0.36520 -0.35471 Alpha occ. eigenvalues -- -0.35156 -0.34816 -0.31499 -0.31047 -0.30371 Alpha occ. eigenvalues -- -0.29987 -0.29908 -0.29721 -0.28358 -0.28040 Alpha occ. eigenvalues -- -0.27593 -0.26043 -0.24376 Alpha virt. eigenvalues -- -0.08130 -0.05176 -0.04216 -0.03329 -0.02400 Alpha virt. eigenvalues -- -0.01802 -0.01388 -0.00892 -0.00069 0.00378 Alpha virt. eigenvalues -- 0.00726 0.00777 0.00956 0.01147 0.01374 Alpha virt. eigenvalues -- 0.02061 0.02210 0.02313 0.02565 0.02725 Alpha virt. eigenvalues -- 0.03001 0.03424 0.03985 0.04208 0.04449 Alpha virt. eigenvalues -- 0.05035 0.05164 0.05312 0.05536 0.06016 Alpha virt. eigenvalues -- 0.06165 0.06340 0.06926 0.07140 0.07218 Alpha virt. eigenvalues -- 0.07645 0.07869 0.08119 0.08219 0.08755 Alpha virt. eigenvalues -- 0.09000 0.09102 0.09680 0.09807 0.09950 Alpha virt. eigenvalues -- 0.10226 0.10308 0.10508 0.10660 0.10876 Alpha virt. eigenvalues -- 0.11084 0.11409 0.11583 0.11767 0.11984 Alpha virt. eigenvalues -- 0.12079 0.12367 0.12462 0.12563 0.12758 Alpha virt. eigenvalues -- 0.12865 0.13064 0.13192 0.13262 0.13491 Alpha virt. eigenvalues -- 0.13795 0.13985 0.14174 0.14336 0.14696 Alpha virt. eigenvalues -- 0.14734 0.14935 0.15253 0.15419 0.15637 Alpha virt. eigenvalues -- 0.15798 0.15965 0.16071 0.16392 0.16611 Alpha virt. eigenvalues -- 0.16972 0.17105 0.17193 0.17477 0.17803 Alpha virt. eigenvalues -- 0.18025 0.18239 0.18382 0.18571 0.18736 Alpha virt. eigenvalues -- 0.18866 0.19229 0.19419 0.19483 0.19965 Alpha virt. eigenvalues -- 0.20260 0.20367 0.20441 0.20804 0.20832 Alpha virt. eigenvalues -- 0.21583 0.21685 0.21953 0.22167 0.22191 Alpha virt. eigenvalues -- 0.22707 0.22827 0.23008 0.23243 0.23390 Alpha virt. eigenvalues -- 0.23795 0.24097 0.24177 0.24378 0.24529 Alpha virt. eigenvalues -- 0.24563 0.24838 0.25106 0.25169 0.25735 Alpha virt. eigenvalues -- 0.25837 0.25875 0.25953 0.26320 0.26430 Alpha virt. eigenvalues -- 0.26687 0.26788 0.27098 0.27206 0.27285 Alpha virt. eigenvalues -- 0.27610 0.27710 0.27938 0.28332 0.28505 Alpha virt. eigenvalues -- 0.28728 0.29015 0.29161 0.29205 0.29678 Alpha virt. eigenvalues -- 0.29955 0.30165 0.30308 0.30728 0.30926 Alpha virt. eigenvalues -- 0.31013 0.31233 0.31367 0.31679 0.32148 Alpha virt. eigenvalues -- 0.32546 0.32760 0.32993 0.33125 0.33249 Alpha virt. eigenvalues -- 0.33498 0.33883 0.34173 0.34700 0.34792 Alpha virt. eigenvalues -- 0.35083 0.35239 0.35796 0.35945 0.36174 Alpha virt. eigenvalues -- 0.36821 0.37344 0.37533 0.37852 0.38104 Alpha virt. eigenvalues -- 0.38284 0.38608 0.39178 0.39283 0.39545 Alpha virt. eigenvalues -- 0.39808 0.40105 0.40397 0.40598 0.40953 Alpha virt. eigenvalues -- 0.41043 0.41168 0.41675 0.41891 0.42197 Alpha virt. eigenvalues -- 0.42969 0.43154 0.43415 0.43768 0.44014 Alpha virt. eigenvalues -- 0.44347 0.44443 0.44753 0.45435 0.45684 Alpha virt. eigenvalues -- 0.46100 0.46293 0.46532 0.46688 0.46893 Alpha virt. eigenvalues -- 0.47219 0.47600 0.48074 0.48206 0.48376 Alpha virt. eigenvalues -- 0.49090 0.49220 0.49373 0.50185 0.50443 Alpha virt. eigenvalues -- 0.50751 0.50811 0.51106 0.51462 0.52068 Alpha virt. eigenvalues -- 0.52433 0.52791 0.53066 0.53624 0.54089 Alpha virt. eigenvalues -- 0.54306 0.54591 0.54896 0.55339 0.55459 Alpha virt. eigenvalues -- 0.55717 0.55859 0.56962 0.57076 0.57374 Alpha virt. eigenvalues -- 0.57700 0.58458 0.58622 0.58704 0.59163 Alpha virt. eigenvalues -- 0.59413 0.59673 0.59905 0.60438 0.60776 Alpha virt. eigenvalues -- 0.61138 0.61426 0.61755 0.62184 0.62504 Alpha virt. eigenvalues -- 0.62792 0.62998 0.63485 0.64005 0.64121 Alpha virt. eigenvalues -- 0.64409 0.64778 0.65220 0.65468 0.65715 Alpha virt. eigenvalues -- 0.66094 0.66235 0.66553 0.66797 0.67218 Alpha virt. eigenvalues -- 0.67509 0.67977 0.68453 0.68592 0.68872 Alpha virt. eigenvalues -- 0.69049 0.69647 0.69870 0.70196 0.70901 Alpha virt. eigenvalues -- 0.71228 0.71877 0.71917 0.72342 0.72760 Alpha virt. eigenvalues -- 0.72972 0.73068 0.73256 0.73644 0.73709 Alpha virt. eigenvalues -- 0.74196 0.74467 0.74980 0.75203 0.75622 Alpha virt. eigenvalues -- 0.75980 0.76125 0.76711 0.76978 0.77173 Alpha virt. eigenvalues -- 0.77385 0.77573 0.77905 0.78235 0.78536 Alpha virt. eigenvalues -- 0.78986 0.79311 0.79794 0.80260 0.80412 Alpha virt. eigenvalues -- 0.80496 0.81270 0.81566 0.81954 0.82201 Alpha virt. eigenvalues -- 0.82430 0.82556 0.82918 0.83090 0.83572 Alpha virt. eigenvalues -- 0.84184 0.84490 0.85074 0.85545 0.85923 Alpha virt. eigenvalues -- 0.86121 0.86375 0.86663 0.86949 0.87411 Alpha virt. eigenvalues -- 0.87621 0.87989 0.88093 0.88273 0.88618 Alpha virt. eigenvalues -- 0.88848 0.89248 0.89522 0.89851 0.90322 Alpha virt. eigenvalues -- 0.90484 0.91067 0.91435 0.91805 0.92143 Alpha virt. eigenvalues -- 0.92264 0.92729 0.92926 0.93448 0.93593 Alpha virt. eigenvalues -- 0.94312 0.94434 0.94723 0.95078 0.95521 Alpha virt. eigenvalues -- 0.95646 0.95999 0.96562 0.97159 0.97319 Alpha virt. eigenvalues -- 0.97839 0.98162 0.98374 0.99043 0.99292 Alpha virt. eigenvalues -- 0.99687 0.99920 0.99962 1.00863 1.01410 Alpha virt. eigenvalues -- 1.01609 1.01847 1.01963 1.02813 1.03124 Alpha virt. eigenvalues -- 1.03248 1.04101 1.04464 1.04708 1.05124 Alpha virt. eigenvalues -- 1.05779 1.06135 1.06602 1.07122 1.07546 Alpha virt. eigenvalues -- 1.08012 1.08525 1.09090 1.09493 1.09892 Alpha virt. eigenvalues -- 1.10479 1.10711 1.11022 1.11200 1.12005 Alpha virt. eigenvalues -- 1.12493 1.13380 1.14358 1.14403 1.15128 Alpha virt. eigenvalues -- 1.15591 1.16421 1.16597 1.17401 1.17474 Alpha virt. eigenvalues -- 1.18025 1.18223 1.19211 1.19436 1.19509 Alpha virt. eigenvalues -- 1.20578 1.20693 1.21610 1.22169 1.22198 Alpha virt. eigenvalues -- 1.22551 1.23421 1.23874 1.24509 1.25078 Alpha virt. eigenvalues -- 1.25620 1.26053 1.26289 1.26915 1.27534 Alpha virt. eigenvalues -- 1.28254 1.28985 1.29320 1.30119 1.30415 Alpha virt. eigenvalues -- 1.31024 1.31842 1.31991 1.32982 1.33312 Alpha virt. eigenvalues -- 1.33848 1.34413 1.34552 1.35492 1.36031 Alpha virt. eigenvalues -- 1.36702 1.37459 1.38063 1.38573 1.39059 Alpha virt. eigenvalues -- 1.39662 1.40502 1.40754 1.41273 1.41732 Alpha virt. eigenvalues -- 1.42043 1.42835 1.42933 1.43371 1.43892 Alpha virt. eigenvalues -- 1.44146 1.44653 1.45062 1.45369 1.46571 Alpha virt. eigenvalues -- 1.46957 1.47517 1.48309 1.48721 1.49613 Alpha virt. eigenvalues -- 1.49922 1.50545 1.50979 1.51451 1.52270 Alpha virt. eigenvalues -- 1.52539 1.52927 1.53772 1.55072 1.55413 Alpha virt. eigenvalues -- 1.56018 1.56335 1.56818 1.57891 1.58360 Alpha virt. eigenvalues -- 1.59602 1.59927 1.60457 1.61153 1.62441 Alpha virt. eigenvalues -- 1.63110 1.64174 1.66075 1.66454 1.66487 Alpha virt. eigenvalues -- 1.67354 1.67699 1.67830 1.69732 1.70379 Alpha virt. eigenvalues -- 1.70606 1.71866 1.71954 1.72954 1.73460 Alpha virt. eigenvalues -- 1.75111 1.75764 1.76805 1.77148 1.78432 Alpha virt. eigenvalues -- 1.79113 1.79492 1.80018 1.81130 1.81577 Alpha virt. eigenvalues -- 1.82807 1.83732 1.84519 1.84944 1.85939 Alpha virt. eigenvalues -- 1.86666 1.87318 1.87627 1.88335 1.89349 Alpha virt. eigenvalues -- 1.89713 1.90136 1.92142 1.93187 1.94469 Alpha virt. eigenvalues -- 1.95408 1.96396 1.96961 1.97860 1.98727 Alpha virt. eigenvalues -- 1.99122 2.00472 2.00872 2.01787 2.03139 Alpha virt. eigenvalues -- 2.04006 2.04322 2.04955 2.05328 2.06177 Alpha virt. eigenvalues -- 2.06820 2.07655 2.08354 2.09083 2.09984 Alpha virt. eigenvalues -- 2.10477 2.11558 2.13200 2.14701 2.15503 Alpha virt. eigenvalues -- 2.16057 2.17229 2.17429 2.18417 2.19208 Alpha virt. eigenvalues -- 2.20155 2.22685 2.23953 2.24916 2.25763 Alpha virt. eigenvalues -- 2.27082 2.28027 2.29126 2.29862 2.30294 Alpha virt. eigenvalues -- 2.31617 2.33211 2.34468 2.35664 2.35903 Alpha virt. eigenvalues -- 2.37115 2.38020 2.38950 2.40233 2.40572 Alpha virt. eigenvalues -- 2.42719 2.43387 2.45016 2.45499 2.45904 Alpha virt. eigenvalues -- 2.47347 2.48178 2.48556 2.49790 2.51769 Alpha virt. eigenvalues -- 2.52148 2.52988 2.53211 2.54220 2.55144 Alpha virt. eigenvalues -- 2.56569 2.57664 2.59437 2.60063 2.61251 Alpha virt. eigenvalues -- 2.62158 2.63931 2.64927 2.65635 2.66314 Alpha virt. eigenvalues -- 2.67573 2.70378 2.71435 2.72969 2.75491 Alpha virt. eigenvalues -- 2.75744 2.76820 2.79106 2.80392 2.81844 Alpha virt. eigenvalues -- 2.83042 2.83488 2.86201 2.87062 2.87398 Alpha virt. eigenvalues -- 2.87550 2.88268 2.88989 2.89538 2.90320 Alpha virt. eigenvalues -- 2.91431 2.92013 2.92708 2.94284 2.94452 Alpha virt. eigenvalues -- 2.94725 2.95024 2.95371 2.96643 2.97002 Alpha virt. eigenvalues -- 2.99540 3.00040 3.01772 3.02372 3.02663 Alpha virt. eigenvalues -- 3.05827 3.06424 3.07572 3.08524 3.09883 Alpha virt. eigenvalues -- 3.09988 3.10777 3.12512 3.12719 3.13584 Alpha virt. eigenvalues -- 3.13735 3.14747 3.15267 3.16840 3.17039 Alpha virt. eigenvalues -- 3.17232 3.18212 3.20135 3.21255 3.22686 Alpha virt. eigenvalues -- 3.23327 3.24240 3.25911 3.26182 3.26972 Alpha virt. eigenvalues -- 3.27760 3.28737 3.29160 3.30065 3.30496 Alpha virt. eigenvalues -- 3.31458 3.31853 3.32649 3.33679 3.34272 Alpha virt. eigenvalues -- 3.34935 3.35139 3.35925 3.36887 3.38234 Alpha virt. eigenvalues -- 3.38856 3.38875 3.39630 3.40165 3.40914 Alpha virt. eigenvalues -- 3.41448 3.41650 3.42304 3.42828 3.43696 Alpha virt. eigenvalues -- 3.44107 3.44421 3.45204 3.46085 3.46478 Alpha virt. eigenvalues -- 3.47027 3.47166 3.47773 3.48236 3.48980 Alpha virt. eigenvalues -- 3.49341 3.50765 3.51368 3.51684 3.52514 Alpha virt. eigenvalues -- 3.53039 3.53675 3.55128 3.55422 3.55949 Alpha virt. eigenvalues -- 3.57031 3.57429 3.57897 3.58298 3.58652 Alpha virt. eigenvalues -- 3.59700 3.59784 3.60407 3.60666 3.60928 Alpha virt. eigenvalues -- 3.62210 3.62843 3.63423 3.63744 3.64384 Alpha virt. eigenvalues -- 3.64756 3.65010 3.65370 3.66728 3.66900 Alpha virt. eigenvalues -- 3.67559 3.68045 3.68403 3.69038 3.69720 Alpha virt. eigenvalues -- 3.70647 3.70942 3.70992 3.71607 3.73218 Alpha virt. eigenvalues -- 3.73432 3.74686 3.75505 3.76035 3.76664 Alpha virt. eigenvalues -- 3.76961 3.77739 3.78390 3.79193 3.80037 Alpha virt. eigenvalues -- 3.80625 3.81676 3.82806 3.82991 3.84090 Alpha virt. eigenvalues -- 3.84661 3.85908 3.86743 3.86948 3.87697 Alpha virt. eigenvalues -- 3.88344 3.88714 3.90658 3.91085 3.91921 Alpha virt. eigenvalues -- 3.92192 3.93632 3.96151 3.96408 3.97152 Alpha virt. eigenvalues -- 3.99302 4.00490 4.00724 4.01569 4.03235 Alpha virt. eigenvalues -- 4.04167 4.04830 4.06559 4.06577 4.06782 Alpha virt. eigenvalues -- 4.07327 4.07505 4.08505 4.09702 4.10741 Alpha virt. eigenvalues -- 4.11584 4.13103 4.15070 4.15619 4.16042 Alpha virt. eigenvalues -- 4.18401 4.19193 4.19859 4.20894 4.22576 Alpha virt. eigenvalues -- 4.24344 4.24784 4.28534 4.31307 4.31712 Alpha virt. eigenvalues -- 4.35350 4.38473 4.39702 4.43105 4.48916 Alpha virt. eigenvalues -- 4.49821 4.51201 4.54013 4.56363 4.58091 Alpha virt. eigenvalues -- 4.62748 4.67500 4.68360 4.73264 4.79350 Alpha virt. eigenvalues -- 4.80650 4.80903 4.81252 4.83475 4.86346 Alpha virt. eigenvalues -- 4.88222 4.94931 4.97800 5.00566 5.02533 Alpha virt. eigenvalues -- 5.04301 5.04706 5.07373 5.09520 5.10389 Alpha virt. eigenvalues -- 5.11316 5.11438 5.14367 5.16564 5.18404 Alpha virt. eigenvalues -- 5.20186 5.21725 5.25236 5.27707 5.28455 Alpha virt. eigenvalues -- 5.30780 5.33942 5.36093 5.40006 5.45728 Alpha virt. eigenvalues -- 5.52005 5.52413 5.58422 5.62532 5.66869 Alpha virt. eigenvalues -- 5.75772 5.78096 5.93664 5.94947 6.35867 Alpha virt. eigenvalues -- 6.43628 6.50441 6.61928 6.75120 6.82703 Alpha virt. eigenvalues -- 6.98953 7.10720 7.15575 7.27782 7.51442 Alpha virt. eigenvalues -- 8.15837 8.25748 8.26547 8.27139 8.29020 Alpha virt. eigenvalues -- 8.30215 8.34791 8.35446 8.35730 8.37379 Alpha virt. eigenvalues -- 8.40016 8.41120 8.42183 8.42636 8.43579 Alpha virt. eigenvalues -- 8.46566 8.48951 8.49118 8.49978 8.51435 Alpha virt. eigenvalues -- 8.52032 8.52714 8.52891 8.54611 8.55441 Alpha virt. eigenvalues -- 8.56433 8.57535 8.58105 8.59445 8.61698 Alpha virt. eigenvalues -- 8.65932 8.66526 8.67355 8.69228 8.69849 Alpha virt. eigenvalues -- 8.70734 8.71001 8.73368 8.75764 8.76238 Alpha virt. eigenvalues -- 8.76671 8.78098 8.78724 8.80230 8.83404 Alpha virt. eigenvalues -- 8.84417 8.85527 8.87543 8.89703 8.90465 Alpha virt. eigenvalues -- 8.94091 8.97528 9.07474 9.14380 9.18172 Alpha virt. eigenvalues -- 9.20645 9.24490 9.27489 9.49591 9.57460 Alpha virt. eigenvalues -- 9.75147 9.79772 17.34864 17.74518 17.85566 Alpha virt. eigenvalues -- 23.71296 23.72194 23.86814 23.90040 23.97888 Alpha virt. eigenvalues -- 24.00615 24.02340 24.02568 24.03535 24.05726 Alpha virt. eigenvalues -- 24.06864 24.07405 24.09094 24.10319 24.14019 Alpha virt. eigenvalues -- 24.17149 24.17532 24.19870 24.20222 24.24697 Alpha virt. eigenvalues -- 24.26133 24.28495 35.60790 35.61648 35.72590 Alpha virt. eigenvalues -- 35.75646 35.88340 50.17180 66.86495 66.90583 Alpha virt. eigenvalues -- 189.38062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.463615 -0.006485 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-0.042661 -0.001624 0.020285 18 C 2.376497 0.004053 0.000007 -0.031244 0.002832 -0.018093 19 C -0.014663 -0.000000 -0.000000 -0.000075 -0.000142 0.000214 20 C 0.282934 -0.000067 -0.000002 0.013054 -0.000165 0.000165 21 C -0.230694 -0.000012 -0.000000 0.001212 -0.001006 0.002309 22 C -0.012599 -0.000001 -0.000000 0.002810 -0.000263 0.000201 23 C -0.036964 -0.000001 0.000000 0.001226 -0.000633 0.000797 24 C -0.050527 -0.000003 0.000002 -0.006276 0.001071 -0.000429 25 C 0.278318 0.000040 -0.000003 0.013710 0.001398 -0.006092 26 C -0.028220 -0.015497 -0.068094 -0.039709 0.059397 0.065584 27 C 0.036716 0.034019 -0.030090 -0.055718 0.156655 0.031604 28 C 0.017947 0.005599 0.283278 0.064741 0.031024 -0.008244 29 C -0.005218 0.081686 -0.179701 0.030011 0.032026 0.009963 30 C -0.024423 0.043336 0.027401 -0.012976 0.034773 -0.009210 31 C -0.091024 0.173269 0.023756 -0.041738 0.097836 -0.000966 32 H 0.000320 -0.000063 -0.000016 0.001089 0.009916 -0.025867 33 H -0.000328 0.003520 -0.000935 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0.000046 0.004187 -0.007108 0.192965 2 F 0.000014 -0.000023 0.000000 -0.002169 -0.010220 -0.070196 3 F 0.000702 -0.000023 0.000000 0.000813 -0.009385 -0.000218 4 O -0.004712 0.022374 -0.000000 0.014457 -0.023601 -0.127300 5 N 0.030124 -0.011740 0.000000 -0.009514 0.370134 -0.500621 6 N -0.028629 0.005382 -0.000000 0.270455 -0.140431 0.017519 7 N 7.013929 -0.000282 0.000000 0.284711 0.118169 0.073738 8 N -0.000282 7.088008 0.000014 0.001338 0.001361 0.156215 9 N 0.000000 0.000014 6.976474 0.000000 -0.000000 -0.000002 10 C 0.284711 0.001338 0.000000 4.959766 -0.184532 -0.067618 11 C 0.118169 0.001361 -0.000000 -0.184532 5.947677 -0.939946 12 C 0.073738 0.156215 -0.000002 -0.067618 -0.939946 11.506565 13 C 0.004824 -0.014199 -0.000004 0.000589 0.167581 -1.498567 14 C 0.009812 -0.280880 0.000017 -0.019072 -0.055455 0.563141 15 C 0.001168 0.071796 0.000000 0.002829 -0.023968 -0.087395 16 C 0.003544 0.488132 -0.000122 -0.010845 0.012698 -0.043552 17 C -0.000606 0.060509 -0.000015 -0.003123 0.007143 -0.094094 18 C 0.000697 -0.205475 -0.003065 0.002366 -0.014357 -0.106551 19 C -0.000002 0.000330 -0.142454 -0.000099 0.000053 0.000731 20 C 0.000074 -0.198641 0.022781 -0.000759 -0.000397 0.010055 21 C -0.000048 -0.074805 0.001110 -0.000472 0.000209 -0.011739 22 C -0.000002 -0.023135 -0.042185 -0.000037 0.000052 0.002145 23 C -0.000005 0.018521 0.512600 -0.000137 0.000110 0.003208 24 C -0.000040 0.057064 -0.023054 -0.000386 0.001186 -0.002382 25 C 0.000008 0.130017 0.004030 0.001721 0.000070 0.024307 26 C -0.017666 0.034315 -0.000002 0.038416 0.181677 -1.300348 27 C -0.014257 -0.015597 0.000000 0.024180 0.027441 -1.065500 28 C 0.018053 -0.002248 0.000000 0.015333 -0.119819 0.240090 29 C -0.007892 0.000713 -0.000000 0.001386 0.060222 -0.244743 30 C 0.000566 -0.003826 0.000000 -0.004448 -0.003892 -0.387828 31 C -0.007428 0.002357 -0.000000 -0.005991 0.018252 -0.695106 32 H -0.019623 0.000131 0.000000 0.406934 -0.024519 0.037586 33 H -0.000769 -0.000227 -0.000000 -0.017325 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0.005960 2 F -0.023323 0.000051 -0.001984 -0.001360 0.001004 0.003001 3 F -0.001626 -0.000118 0.000049 0.000751 -0.000199 -0.001172 4 O 0.000149 0.000036 0.002012 -0.012700 0.001403 0.002399 5 N -0.001620 0.023315 -0.080631 -0.001455 -0.000121 0.000547 6 N 0.000224 -0.021325 0.040387 0.001004 0.000415 -0.001749 7 N 0.000127 -0.004131 0.003356 -0.000073 0.000046 0.000213 8 N -0.000078 0.012954 -0.034511 -0.008605 0.010511 0.004405 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000148 0.004490 -0.026848 -0.001194 0.000335 0.000650 11 C 0.000761 0.040028 0.019279 0.003763 -0.000671 -0.006962 12 C 0.006093 0.401528 0.232634 -0.008056 -0.023887 0.018104 13 C 0.012072 -0.111664 -0.056127 -0.011509 -0.011248 -0.000448 14 C -0.001711 0.021392 0.070568 0.030046 -0.079757 -0.108154 15 C 0.003864 0.008054 -0.076842 0.301419 0.509045 0.483793 16 C -0.002598 -0.014940 0.194806 0.034905 0.009087 -0.063303 17 C -0.000028 -0.009004 0.050394 -0.002958 0.012605 -0.012037 18 C -0.000507 0.002471 -0.084925 -0.017099 -0.039006 0.004743 19 C 0.000000 0.000038 0.001553 0.000148 -0.000031 -0.000018 20 C -0.000012 -0.000566 0.001087 -0.001639 -0.002991 0.001926 21 C -0.000011 -0.001065 0.001497 0.002434 -0.002118 -0.000034 22 C -0.000000 -0.000168 -0.001568 0.000517 -0.000214 0.000079 23 C 0.000001 -0.000069 0.004822 0.001249 -0.000359 -0.000160 24 C 0.000006 0.000302 0.007190 0.000637 0.001409 -0.001297 25 C 0.000024 0.000082 -0.003107 0.006012 0.001404 -0.001324 26 C -0.007297 0.025793 -0.071016 0.029526 0.015256 0.007144 27 C 0.005637 -0.014759 0.016613 0.012321 -0.006046 0.021903 28 C -0.013601 -0.004382 0.002863 -0.006373 -0.008275 -0.000974 29 C -0.103947 0.007374 -0.001212 -0.002116 0.002827 0.006277 30 C 0.397164 0.021186 -0.001949 0.002035 0.003384 0.011247 31 C -0.001326 0.017872 -0.018485 -0.004224 0.013786 0.039394 32 H -0.000033 0.001650 -0.004547 -0.000111 0.000021 0.000020 33 H -0.000490 -0.021637 0.017904 0.000167 -0.000276 -0.000450 34 H 0.000178 -0.010073 0.027005 0.010582 -0.001026 -0.004699 35 H -0.005776 -0.033122 0.019591 0.006596 -0.036700 -0.016448 36 H -0.000003 -0.000953 -0.001335 -0.000750 0.001100 -0.000438 37 H -0.000000 0.000213 0.000765 0.000406 -0.000338 0.000019 38 H 0.000000 -0.000008 -0.000166 -0.000040 0.000033 -0.000000 39 H -0.000000 -0.000008 -0.000016 0.000213 -0.000033 -0.000017 40 H -0.000001 0.001097 -0.004542 -0.006510 0.001770 0.000965 41 H 0.001621 0.001450 -0.005673 -0.001778 0.000090 -0.000281 42 H 0.004272 0.000009 -0.000263 -0.000193 0.000105 -0.000548 43 H 0.661680 -0.002415 0.000712 0.000302 0.000201 -0.001673 44 H -0.002415 0.732383 -0.106073 -0.003483 0.001843 0.003500 45 H 0.000712 -0.106073 0.808117 0.009929 -0.005884 -0.006090 46 H 0.000302 -0.003483 0.009929 0.654369 -0.022785 -0.035161 47 H 0.000201 0.001843 -0.005884 -0.022785 0.608695 -0.003828 48 H -0.001673 0.003500 -0.006090 -0.035161 -0.003828 0.618718 Mulliken charges: 1 1 S -0.681873 2 F -0.321205 3 F -0.337503 4 O -0.549035 5 N 0.356780 6 N -0.387405 7 N -0.458640 8 N -0.172770 9 N -0.304116 10 C 0.323615 11 C 0.259050 12 C -0.390514 13 C 0.040319 14 C -0.031995 15 C -0.338382 16 C 1.061075 17 C 0.689469 18 C -0.230805 19 C -0.672603 20 C 0.692877 21 C -0.130981 22 C -0.301013 23 C 0.909373 24 C -0.447433 25 C -0.033479 26 C 0.429081 27 C -0.235204 28 C -0.035117 29 C 0.106543 30 C -0.264543 31 C 0.194663 32 H 0.018253 33 H 0.044376 34 H 0.508335 35 H 0.072040 36 H 0.028082 37 H 0.014459 38 H 0.066602 39 H 0.077079 40 H -0.026908 41 H 0.030557 42 H 0.069190 43 H 0.072230 44 H 0.027182 45 H 0.133677 46 H 0.052289 47 H 0.042067 48 H 0.032260 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.681873 2 F -0.321205 3 F -0.337503 4 O -0.040700 5 N 0.356780 6 N -0.387405 7 N -0.458640 8 N -0.172770 9 N -0.304116 10 C 0.341868 11 C 0.303427 12 C -0.229656 13 C 0.040319 14 C 0.040044 15 C -0.211765 16 C 1.061075 17 C 0.717551 18 C -0.230805 19 C -0.672603 20 C 0.692877 21 C -0.116522 22 C -0.234412 23 C 0.909373 24 C -0.370353 25 C -0.060388 26 C 0.429081 27 C -0.204647 28 C -0.035117 29 C 0.175733 30 C -0.192314 31 C 0.194663 Electronic spatial extent (au): = 100278.3364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2825 Y= 0.9984 Z= -3.1754 Tot= 12.7255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.0890 YY= -199.1629 ZZ= -238.7277 XY= -98.7084 XZ= -91.3997 YZ= -1.9859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5709 YY= 15.4970 ZZ= -24.0678 XY= -98.7084 XZ= -91.3997 YZ= -1.9859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.3189 YYY= -5253.4439 ZZZ= -4011.9839 XYY= -1021.6320 XXY= -1710.6445 XXZ= -1236.2139 XZZ= -1024.4786 YZZ= -1538.4509 YYZ= -1186.2068 XYZ= -554.3934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4154.5010 YYYY= -97254.7693 ZZZZ= -60726.2596 XXXY= -2259.2363 XXXZ= -2877.3106 YYYX= -11978.7762 YYYZ= -27457.3901 ZZZX= -12710.7070 ZZZY= -23877.0462 XXYY= -16482.9904 XXZZ= -11149.4402 YYZZ= -21692.6694 XXYZ= -8478.5348 YYXZ= -4909.2644 ZZXY= -5360.3009 N-N= 3.100710556068D+03 E-N=-1.040947844773D+04 KE= 1.789606538531D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\07-Mar-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=n,n-diMethylformamide)\\Isavuconazole_GA LJUC_2113413_opt_diMethylformamide_UV\\0,1\S,0,-2.93477,8.079789,6.766 646\F,0,-1.990352,10.803401,2.7256\F,0,2.429297,9.269762,-0.052443\O,0 ,1.111587,8.452843,4.496227\N,0,1.109346,11.302236,5.050967\N,0,2.1287 31,11.115384,5.932552\N,0,2.618602,12.803493,4.512475\N,0,-0.482235,7. 376068,6.522518\N,0,3.724325,4.026957,11.954996\C,0,3.005789,12.034357 ,5.56767\C,0,1.423413,12.314807,4.217588\C,0,-0.094261,10.483005,5.100 128\C,0,-0.038031,9.220592,4.181714\C,0,-1.342512,8.367203,4.409087\C, 0,-1.404711,7.134082,3.484628\C,0,-1.453101,7.926952,5.850088\C,0,-2.1 52107,7.347431,8.117261\C,0,-0.849769,7.042657,7.815101\C,0,2.953897,4 .537239,11.25899\C,0,0.129247,6.404079,8.711993\C,0,-0.124381,6.266624 ,10.08731\C,0,0.794865,5.655107,10.92459\C,0,2.002344,5.166827,10.3998 6\C,0,2.270544,5.301779,9.029783\C,0,1.341937,5.914251,8.200775\C,0,0. 089665,9.637015,2.712013\C,0,1.211963,9.262421,1.965862\C,0,1.322164,9 .651969,0.642269\C,0,0.361055,10.409455,-0.004225\C,0,-0.762081,10.790 698,0.724967\C,0,-0.871596,10.402701,2.049456\H,0,3.947718,12.15757,6. 080598\H,0,0.766226,12.662434,3.436152\H,0,0.925855,7.981059,5.33055\H ,0,-2.198207,9.006559,4.18869\H,0,-2.694745,7.176308,9.032879\H,0,-1.0 42553,6.64851,10.515173\H,0,0.586441,5.558564,11.982578\H,0,3.20022,4. 926197,8.621014\H,0,1.551802,6.010063,7.144185\H,0,1.988078,8.667875,2 .425302\H,0,0.484136,10.692691,-1.041358\H,0,-1.549164,11.382922,0.276 12\H,0,-0.945255,11.109013,4.835658\H,0,-0.209183,10.169582,6.136067\H ,0,-0.5461,6.481099,3.647645\H,0,-2.314191,6.564746,3.685793\H,0,-1.41 9298,7.436634,2.436468\\Version=ES64L-G16RevA.03\HF=-1795.8723633\RMSD =9.257e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 1 days 6 hours 34 minutes 35.5 seconds. Elapsed time: 0 days 7 hours 39 minutes 21.9 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 21:46:10 2024.