Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_opt_diMethylformamide_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-9328.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 9330. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Feb-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=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=148,74=-5/1,2,8,3; 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 -2.97707 7.98228 6.70983 F -1.99002 10.82464 2.78543 F 2.38849 9.33628 -0.08333 O 1.10471 8.42703 4.47085 N 1.12082 11.24764 5.07524 N 2.16574 10.97346 5.90452 N 2.66032 12.73256 4.55715 N -0.49054 7.36951 6.50547 N 3.75678 4.16149 12.00765 C 3.05671 11.88886 5.55245 C 1.43852 12.29562 4.28451 C -0.09502 10.4498 5.10991 C -0.04158 9.19979 4.17336 C -1.34642 8.33981 4.3807 C -1.37188 7.10716 3.45286 C -1.47121 7.89068 5.81791 C -2.19029 7.27103 8.07225 C -0.87022 7.01732 7.79152 C 2.97368 4.64674 11.29567 C 0.11781 6.41441 8.70368 C -0.12808 6.32113 10.08575 C 0.80098 5.74082 10.93776 C 2.0103 5.24323 10.42029 C 2.27108 5.3369 9.04264 C 1.33225 5.91663 8.19905 C 0.08081 9.64659 2.71314 C 1.1943 9.2821 1.94756 C 1.29869 9.70555 0.62871 C 0.33084 10.49027 0.01545 C -0.78458 10.86147 0.76555 C -0.88635 10.4381 2.08355 H 4.02256 11.95411 6.03491 H 0.76073 12.70309 3.54826 H 0.92839 7.98247 5.32459 H -2.20444 8.97365 4.14526 H -2.74086 7.06673 8.9784 H -1.04577 6.71871 10.50491 H 0.6009 5.67731 12.0015 H 3.20269 4.95361 8.64122 H 1.53214 5.98031 7.13626 H 1.97086 8.67014 2.38632 H 0.44819 10.80008 -1.01643 H -1.57366 11.47247 0.34242 H -0.93515 11.09001 4.83931 H -0.2231 10.12614 6.14297 H -0.49296 6.48227 3.62584 H -2.26732 6.50991 3.64284 H -1.38212 7.41309 2.40432 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977068 7.982278 6.709827 2 9 0 -1.990021 10.824638 2.785425 3 9 0 2.388494 9.336282 -0.083326 4 8 0 1.104708 8.427032 4.470849 5 7 0 1.120817 11.247637 5.075242 6 7 0 2.165742 10.973455 5.904516 7 7 0 2.660315 12.732562 4.557145 8 7 0 -0.490540 7.369510 6.505467 9 7 0 3.756783 4.161493 12.007649 10 6 0 3.056714 11.888862 5.552454 11 6 0 1.438523 12.295620 4.284511 12 6 0 -0.095023 10.449805 5.109914 13 6 0 -0.041583 9.199793 4.173357 14 6 0 -1.346416 8.339805 4.380696 15 6 0 -1.371875 7.107162 3.452860 16 6 0 -1.471212 7.890682 5.817913 17 6 0 -2.190295 7.271028 8.072253 18 6 0 -0.870224 7.017320 7.791518 19 6 0 2.973684 4.646743 11.295669 20 6 0 0.117808 6.414415 8.703675 21 6 0 -0.128081 6.321129 10.085749 22 6 0 0.800979 5.740824 10.937755 23 6 0 2.010305 5.243232 10.420286 24 6 0 2.271077 5.336903 9.042635 25 6 0 1.332251 5.916629 8.199055 26 6 0 0.080806 9.646591 2.713138 27 6 0 1.194295 9.282103 1.947558 28 6 0 1.298685 9.705547 0.628711 29 6 0 0.330843 10.490265 0.015452 30 6 0 -0.784575 10.861474 0.765546 31 6 0 -0.886346 10.438100 2.083550 32 1 0 4.022563 11.954111 6.034914 33 1 0 0.760730 12.703091 3.548257 34 1 0 0.928388 7.982467 5.324591 35 1 0 -2.204443 8.973646 4.145262 36 1 0 -2.740860 7.066734 8.978401 37 1 0 -1.045772 6.718709 10.504907 38 1 0 0.600902 5.677306 12.001503 39 1 0 3.202686 4.953610 8.641219 40 1 0 1.532143 5.980307 7.136261 41 1 0 1.970857 8.670135 2.386323 42 1 0 0.448185 10.800083 -1.016428 43 1 0 -1.573662 11.472473 0.342421 44 1 0 -0.935148 11.090010 4.839311 45 1 0 -0.223095 10.126141 6.142967 46 1 0 -0.492964 6.482271 3.625837 47 1 0 -2.267323 6.509906 3.642840 48 1 0 -1.382121 7.413094 2.404321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945119 0.000000 3 F 8.761821 5.442089 0.000000 4 O 4.676721 4.262220 4.818231 0.000000 5 N 5.488816 3.885808 5.645450 2.884677 0.000000 6 N 6.003679 5.198196 6.211619 3.108933 1.361888 7 N 7.679800 5.329614 5.756959 4.578750 2.200791 8 N 2.569060 5.293871 7.454477 2.793356 4.436427 9 N 9.381368 12.746477 13.222796 9.057134 10.257681 10 C 7.280621 5.853081 6.222877 4.118794 2.094421 11 C 6.632083 4.020692 5.360795 3.887432 1.350726 12 C 4.117596 3.022378 5.863236 2.437082 1.454649 13 C 4.066091 2.891866 4.903392 1.414088 2.521554 14 C 2.865607 3.022170 5.905084 2.454332 3.876225 15 C 3.735011 3.827166 5.622629 2.985267 5.097957 16 C 1.752570 4.251264 7.198035 2.955946 4.305731 17 C 1.726584 6.373288 9.578312 5.016323 5.979879 18 C 2.557341 6.388316 8.832327 4.112723 5.407216 19 C 8.219926 11.628801 12.321353 8.022582 9.257355 20 C 4.001485 7.675851 9.534396 4.789720 6.126303 21 C 4.719427 8.777422 10.901118 6.122230 7.136905 22 C 6.096977 10.004765 11.700929 7.009197 8.049618 23 C 6.792920 10.268681 11.279271 6.808266 8.087865 24 C 6.323213 9.350127 9.964536 5.640083 7.211108 25 C 5.005491 8.027044 9.022611 4.500380 6.182440 26 C 5.300382 2.383557 3.638946 2.371760 3.037187 27 C 6.462896 3.636111 2.356594 2.665740 3.694744 28 C 7.630969 4.088932 1.353158 4.053918 4.709705 29 C 7.876987 3.629182 2.361220 4.970549 5.176789 30 C 6.959258 2.352524 3.621486 4.819250 4.727909 31 C 5.639558 1.363869 4.078472 3.702416 3.692462 32 H 8.076249 6.927197 6.852450 4.837403 3.136910 33 H 6.800936 3.417181 5.212812 4.387958 2.140022 34 H 4.143847 4.800251 5.762837 0.978572 3.280326 35 H 2.856003 2.306795 6.253601 3.369759 4.134399 36 H 2.457731 7.282757 10.657205 6.079213 6.901243 37 H 4.441750 8.794354 11.434883 6.629690 7.395036 38 H 6.790920 10.869407 12.752517 8.032781 8.903482 39 H 7.147899 9.783839 9.797367 5.818776 7.527626 40 H 4.952042 7.402902 8.007393 3.643293 5.671133 41 H 6.606648 4.526557 2.591783 2.270366 3.820520 42 H 8.908838 4.516585 2.603496 6.014366 6.145013 43 H 7.395598 2.561506 4.521422 5.787253 5.450721 44 H 4.162483 2.324140 6.193102 3.374645 2.075452 45 H 3.535795 3.857851 6.797867 2.728738 2.050339 46 H 4.234594 4.669435 5.496005 2.654938 5.235817 47 H 3.475346 4.407830 6.599193 3.966304 5.998113 48 H 4.626576 3.486175 4.909641 3.388647 5.301154 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517233 6.518142 0.000000 9 N 9.283451 11.409447 7.655399 0.000000 10 C 1.325047 1.363672 5.823726 10.093160 0.000000 11 C 2.213907 1.325905 5.737638 11.453611 2.095632 12 C 2.452888 3.620555 3.404735 10.097427 3.492875 13 C 3.318896 4.464079 2.998372 10.059234 4.328099 14 C 4.646869 5.948222 2.487699 10.083221 5.775498 15 C 5.785635 7.008789 3.188101 10.400217 6.847288 16 C 4.768482 6.488671 1.306166 8.919171 6.046323 17 C 6.114091 8.106340 2.313803 7.779736 7.429999 18 C 5.331873 7.455861 1.386407 6.880458 6.645763 19 C 8.351322 10.530260 6.508482 1.164314 9.243360 20 C 5.728365 7.973521 2.472734 5.406851 6.966845 21 C 6.662467 8.913310 3.748186 4.842509 7.854510 22 C 7.387591 9.646435 4.895489 3.517917 8.478690 23 C 7.297383 9.533572 5.108923 2.596164 8.303924 24 C 6.452101 8.658343 4.265588 3.518554 7.465036 25 C 5.615257 7.841186 2.881262 4.843991 6.756170 26 C 4.036387 4.424641 4.460190 11.401186 4.684605 27 C 4.411564 4.567803 5.222185 11.575510 4.822766 28 C 5.494861 5.142903 6.572264 12.894146 5.665755 29 C 6.187197 5.575062 7.248039 13.985822 6.328099 30 C 5.926713 5.453848 6.725099 13.852745 6.222983 31 C 4.919515 4.895103 5.396875 12.627042 5.448461 32 H 2.103919 2.155344 6.450433 9.821868 1.081614 33 H 3.243094 2.151080 6.225581 12.389372 3.154571 34 H 3.288368 5.113897 1.945133 8.201398 4.454393 35 H 5.117883 6.161572 3.328856 10.977712 6.177252 36 H 6.984696 8.990095 3.357233 7.735382 8.282626 37 H 7.041327 9.234575 4.089908 5.644654 8.251525 38 H 8.226249 10.461180 5.853308 3.501044 9.284647 39 H 6.693529 8.802609 4.902849 3.502474 7.593385 40 H 5.181715 7.315570 2.533581 5.655752 6.304267 41 H 4.209625 4.657374 4.971664 10.774382 4.643670 42 H 7.132989 6.300215 8.320393 14.988138 7.151229 43 H 6.720793 6.105594 7.482686 14.762846 6.982708 44 H 3.280818 3.962947 4.100716 11.018332 4.133001 45 H 2.545848 4.197894 2.793197 9.263420 3.770018 46 H 5.694895 7.062340 3.013216 9.679935 6.748577 47 H 6.685096 7.989932 3.477141 10.572366 7.805457 48 H 6.124938 7.019450 4.197167 11.366844 7.046027 11 12 13 14 15 11 C 0.000000 12 C 2.537733 0.000000 13 C 3.433251 1.562858 0.000000 14 C 4.838761 2.559266 1.576438 0.000000 15 C 5.959033 3.943278 2.582227 1.543028 0.000000 16 C 5.497396 2.990697 2.542081 1.510920 2.493441 17 C 7.263734 4.823924 4.851648 3.934718 4.694194 18 C 6.744617 4.424239 4.305917 3.689096 4.368487 19 C 10.488964 9.019759 8.974933 8.950912 9.297699 20 C 7.474080 5.407845 5.320481 4.953708 5.501828 21 C 8.473674 6.465755 6.576516 6.173089 6.794122 22 C 9.361489 7.545930 7.644047 7.372993 7.912764 23 C 9.365407 7.729221 7.673900 7.571855 7.966078 24 C 8.470929 6.870698 6.631756 6.620978 6.902934 25 C 7.485083 5.668297 5.373344 5.256130 5.590710 26 C 3.366001 2.533891 1.531942 2.554487 3.017643 27 C 3.821293 3.609205 2.547224 3.641881 3.685313 28 C 4.482511 4.751581 3.823169 4.789489 4.675394 29 C 4.765619 5.112391 4.369461 5.147138 5.114725 30 C 4.402505 4.417973 3.863470 4.443398 4.654185 31 C 3.701301 3.128132 2.571832 3.145057 3.633992 32 H 3.139714 4.480299 5.250614 6.680238 7.698044 33 H 1.080512 2.872000 3.647952 4.916430 5.989284 34 H 4.466015 2.679779 1.935992 2.488647 3.092046 35 H 4.932150 2.749409 2.174832 1.092426 2.157858 36 H 8.175640 5.780209 5.909694 4.970319 5.692746 37 H 8.715904 6.628043 6.874060 6.342263 7.070262 38 H 10.200767 8.411603 8.608169 8.304074 8.889074 39 H 8.717700 7.318002 6.965425 7.093145 7.244547 40 H 6.929965 5.170122 4.649785 4.631033 4.823957 41 H 4.126819 3.853963 2.742981 3.884706 3.841125 42 H 5.596191 6.160344 5.452950 6.196976 6.076580 43 H 5.029006 5.095215 4.710458 5.115947 5.363906 44 H 2.719488 1.090366 2.194282 2.818350 4.239818 45 H 3.304765 1.090119 2.184132 2.749263 4.203642 46 H 6.161130 4.254664 2.808638 2.179134 1.092197 47 H 6.900690 4.732230 3.531410 2.177391 1.092993 48 H 5.943922 4.265966 2.849355 2.183146 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.446038 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764409 6.629024 5.716147 0.000000 20 C 3.609982 2.541617 1.473680 4.242538 0.000000 21 C 4.741510 3.034667 2.509772 3.726717 1.406873 22 C 5.999794 4.415920 3.784332 2.458813 2.431370 23 C 6.349157 5.222093 4.284304 1.431850 2.810688 24 C 5.561056 4.958460 3.775827 2.458890 2.431562 25 C 4.174461 3.776083 2.495697 3.727725 1.406166 26 C 3.889936 6.286598 5.797195 10.345388 6.806972 27 C 4.901084 7.280918 6.598738 10.584893 7.418057 28 C 6.155801 8.573575 7.952140 11.923972 8.799492 29 C 6.608615 9.035024 8.600646 12.975926 9.599123 30 C 5.901143 8.261678 8.009316 12.791829 9.143551 31 C 4.558166 6.898927 6.654539 11.545682 7.811813 32 H 6.836674 8.042488 7.169165 9.064950 7.284067 33 H 5.769938 7.660444 7.279647 11.394047 8.157152 34 H 2.451504 4.216868 3.201912 7.138912 3.812353 35 H 2.123252 4.280230 4.347705 9.831755 5.720283 36 H 3.504223 1.079797 2.215945 6.624357 2.944992 37 H 4.849993 2.744594 2.735410 4.590683 2.165860 38 H 6.886906 5.076390 4.656589 2.681484 3.413558 39 H 6.200223 5.897321 4.644296 2.681924 3.413843 40 H 3.795750 4.049517 2.697429 4.599686 2.155361 41 H 4.922519 7.183487 6.326110 9.826993 6.959238 42 H 7.671826 10.100491 9.676126 13.993908 10.668816 43 H 6.543755 8.819449 8.708172 13.683661 9.917439 44 H 3.388322 5.158675 5.030561 9.923669 6.156559 45 H 2.580840 3.967832 3.577885 8.172731 4.522206 46 H 2.783126 4.824281 4.216812 8.614705 5.114889 47 H 2.696531 4.494990 4.406913 9.460725 5.595536 48 H 3.447990 5.727022 5.425916 10.280166 6.552023 21 22 23 24 25 21 C 0.000000 22 C 1.387739 0.000000 23 C 2.417948 1.406357 0.000000 24 C 2.795129 2.432246 1.405240 0.000000 25 C 2.419877 2.795288 2.418075 1.388922 0.000000 26 C 8.090595 9.133345 9.083648 7.964498 6.750853 27 C 8.760491 9.670522 9.421543 8.189272 7.101173 28 C 10.145221 11.056361 10.783951 9.530200 8.465644 29 C 10.908858 11.919518 11.773382 10.574104 9.428272 30 C 10.388065 11.498212 11.514773 10.410000 9.175484 31 C 9.031036 10.164075 10.241016 9.188057 7.922454 32 H 8.085023 8.545255 8.265384 7.476733 6.955032 33 H 9.179228 10.152806 10.219379 9.312898 8.246977 34 H 5.152164 6.045561 5.885581 4.756645 3.562771 35 H 6.829093 8.100720 8.429473 7.565741 6.187632 36 H 2.934069 4.259311 5.289401 5.302448 4.303528 37 H 1.084398 2.134035 3.394672 3.879319 3.408120 38 H 2.148497 1.084262 2.162194 3.414712 3.879531 39 H 3.879534 3.414964 2.161188 1.084409 2.149754 40 H 3.401762 3.878571 3.399520 2.143421 1.083302 41 H 8.318926 9.114629 8.734402 7.450306 6.463549 42 H 11.985468 12.985494 12.810825 11.591118 10.466844 43 H 11.115687 12.278103 12.377868 11.319053 10.051787 44 H 7.135734 8.295719 8.602778 7.813197 6.572127 45 H 5.480207 6.577973 6.864862 6.129092 4.936253 46 H 6.472215 7.462451 7.346163 6.188173 4.956378 47 H 6.791397 7.951211 8.113959 7.150580 5.836780 48 H 7.859347 8.965596 8.970649 7.856439 6.571618 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414858 1.389086 0.000000 29 C 2.837572 2.436850 1.388736 0.000000 30 C 2.453149 2.794189 2.386391 1.394487 0.000000 31 C 1.399375 2.384091 2.725353 2.400271 1.388070 32 H 5.647680 5.643156 6.457754 7.211488 7.215862 33 H 3.240665 3.801759 4.218817 4.190717 3.677363 34 H 3.210513 3.628238 5.015717 5.901955 5.657545 35 H 2.779604 4.059122 5.017342 5.077710 4.123397 36 H 7.339685 8.356199 9.643577 10.074243 9.256246 37 H 8.399603 9.209621 10.580970 11.231579 10.587062 38 H 10.114319 10.697125 12.085281 12.919091 12.451581 39 H 8.179997 8.220376 9.508229 10.644524 10.622021 40 H 5.925541 6.159435 7.502008 8.514033 8.353382 41 H 2.152340 1.081697 2.147811 3.409333 3.875731 42 H 3.921119 3.412647 2.151242 1.083759 2.167694 43 H 3.419270 3.877599 3.384430 2.167667 1.083980 44 H 2.763373 4.020608 4.963456 5.023151 4.082948 45 H 3.476500 4.508087 5.735829 6.163268 5.456430 46 H 3.342926 3.674578 4.752081 5.456881 5.238675 47 H 4.027015 4.747826 5.658048 5.979270 5.423422 48 H 2.687756 3.215548 3.949032 4.255575 3.864449 31 32 33 34 35 31 C 0.000000 32 H 6.481432 0.000000 33 H 3.160445 4.169411 0.000000 34 H 4.452835 5.084529 5.046559 0.000000 35 H 2.851782 7.157483 4.801815 3.491115 0.000000 36 H 7.895841 8.848416 8.574154 5.258543 5.223341 37 H 9.207526 8.548584 9.352607 5.685953 6.846338 38 H 11.101480 9.311618 10.992933 7.071221 8.969746 39 H 9.476436 7.514788 9.589362 5.034524 8.100084 40 H 7.158973 6.565173 7.659287 2.766824 5.645195 41 H 3.373571 5.320358 4.367978 3.192655 4.540828 42 H 3.394388 7.989329 4.955348 6.955435 6.084024 43 H 2.138659 7.997136 4.152251 6.577417 4.593868 44 H 2.832241 5.172527 2.672986 3.655829 2.563554 45 H 4.125056 4.623717 3.786965 2.567292 3.040528 46 H 4.264033 7.492307 6.346367 2.675181 3.066906 47 H 4.446256 8.655868 6.894461 3.899909 2.515233 48 H 3.082101 7.938051 5.821037 3.767043 2.478389 36 37 38 39 40 36 H 0.000000 37 H 2.307524 0.000000 38 H 4.715615 2.456798 0.000000 39 H 6.317019 4.963699 4.310977 0.000000 40 H 4.778322 4.305654 4.962822 2.471785 0.000000 41 H 8.259943 8.878036 10.162947 7.379274 5.476272 42 H 11.135731 12.313841 13.990450 11.620614 9.532657 43 H 9.764888 11.231788 13.200261 11.583571 9.271795 44 H 6.048092 7.156779 9.107898 8.320552 6.121484 45 H 4.872248 5.595883 7.402266 6.688222 4.610361 46 H 5.834773 6.905295 8.485063 6.414724 4.083638 47 H 5.385397 6.973073 8.876215 7.571450 5.188488 48 H 6.721954 8.137247 9.952449 8.122094 5.739083 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959259 2.527142 0.000000 44 H 4.507528 6.023898 4.558070 0.000000 45 H 4.587565 7.222309 6.105979 1.770757 0.000000 46 H 3.520449 6.409359 6.070490 4.785322 4.436954 47 H 4.920121 6.891181 6.000084 4.917681 4.848367 48 H 3.580913 5.150072 4.557047 4.432682 4.762503 46 47 48 46 H 0.000000 47 H 1.774656 0.000000 48 H 1.774580 1.770102 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): 0.2268753 0.0712126 0.0648098 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 3103.0247690382 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: Karplus/York (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= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.32D-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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3678 3464. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3097 818. Error on total polarization charges = 0.02281 SCF Done: E(RB3LYP) = -1795.87137592 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0036 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 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 0.11636254D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3678 3464. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3097 818. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 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 11 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 138 NMult 132 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 -1.8193 1.1302 -1.5884 7.1102 0.7012 2 -0.3707 0.2124 -0.2601 0.2502 0.0275 3 -0.0992 -0.2676 0.7558 0.6526 0.0719 4 -0.0424 -0.3695 0.5894 0.4857 0.0566 5 0.2433 -0.2472 0.4135 0.2914 0.0345 6 0.1584 -0.3100 0.7314 0.6561 0.0804 7 0.1580 -0.0829 0.0093 0.0319 0.0039 8 -0.1847 0.1878 -0.1077 0.0810 0.0101 9 -0.3985 0.2596 -0.1286 0.2428 0.0306 10 0.1300 -0.1622 -0.0898 0.0513 0.0065 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2692 -0.1668 0.2346 0.1553 0.6999 2 0.0612 -0.0348 0.0429 0.0068 0.0275 3 0.0170 0.0443 -0.1249 0.0178 0.0720 4 0.0082 0.0649 -0.1039 0.0151 0.0575 5 -0.0431 0.0439 -0.0737 0.0092 0.0346 6 -0.0296 0.0572 -0.1354 0.0225 0.0815 7 -0.0288 0.0150 -0.0013 0.0011 0.0038 8 0.0346 -0.0356 0.0206 0.0029 0.0103 9 0.0752 -0.0494 0.0241 0.0087 0.0306 10 -0.0252 0.0305 0.0178 0.0019 0.0065 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5597 4.3896 -3.1913 2 1.0083 0.8533 -0.7965 3 -2.4445 -0.4404 -0.4384 4 -2.5544 -0.7164 -0.3967 5 -1.6072 -0.8333 0.4954 6 -2.5221 -0.1861 0.5762 7 -0.2865 -0.9082 0.2012 8 0.6895 0.4766 -0.5758 9 1.3388 1.4917 -0.6392 10 -0.2820 -1.0148 0.1071 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0611 -4.0908 7.7029 3.0090 4.8566 0.0661 2 0.0132 -0.8427 1.4272 0.6921 1.1019 -0.0632 3 -0.2872 1.3207 -3.0742 0.4030 0.1360 -1.2003 4 -0.7020 1.9379 -1.3141 0.4767 0.0206 -0.9988 5 -0.1502 1.1387 -2.0909 -0.3935 -0.8543 -0.2908 6 -0.0349 1.8576 -2.1561 -0.5422 -0.2950 -1.9089 7 -0.1808 0.1295 -1.1709 0.0033 -0.8309 0.9068 8 0.1476 -1.2084 -0.0869 0.4614 0.2650 0.1564 9 0.2957 -1.2204 0.5155 0.8244 1.3378 -0.4668 10 0.0042 0.7584 0.0759 -0.0595 -0.6868 0.9362 <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 83.8980 142.7243 -150.5482 25.3580 89.70 2 8.9608 -12.9608 -5.3191 -3.1064 90.98 3 -45.1443 92.5588 -73.9552 -8.8469 91.06 4 -113.5302 124.2106 -117.2624 -35.5273 94.59 5 -13.1152 32.6363 -34.4300 -4.9696 91.19 6 3.1287 -39.0484 -18.0226 -17.9808 92.07 7 -2.7263 -34.7193 15.9008 -7.1816 100.24 8 -18.6850 14.8526 -15.0735 -6.3020 95.26 9 -5.8756 56.5679 -7.7842 14.3027 86.65 10 -16.8851 -24.9994 -38.9512 -26.9452 118.49 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 7152.9165 -3508.2475 -3584.6612 20.0026 2 264.3358 -128.1808 -146.4832 -3.4427 3 -171.5462 -83.3328 234.2854 -6.8645 4 -76.5605 -187.1809 165.3466 -32.7983 5 276.5612 -145.6954 -144.8761 -4.6701 6 282.5272 -40.8028 -298.0030 -18.7595 7 32.0160 -53.2406 -1.3249 -7.5165 8 90.0374 -63.3069 -43.8653 -5.7116 9 377.2994 -273.8289 -58.1444 15.1087 10 25.9193 -116.3952 6.8022 -27.8912 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4897 -0.1885 -0.3727 1.0509 0.7006 2 -0.0227 -0.0074 -0.0112 0.0412 0.0275 3 -0.0017 -0.0118 -0.0944 0.1079 0.0719 4 -0.0003 -0.0240 -0.0612 0.0855 0.0570 5 -0.0105 -0.0109 -0.0305 0.0518 0.0345 6 -0.0047 -0.0177 -0.0990 0.1214 0.0810 7 -0.0046 -0.0012 0.0000 0.0058 0.0039 8 -0.0064 -0.0067 -0.0022 0.0153 0.0102 9 -0.0300 -0.0128 -0.0031 0.0459 0.0306 10 -0.0033 -0.0049 -0.0016 0.0098 0.0065 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0256 eV 307.99 nm f=0.7012 =0.000 113 -> 114 0.69908 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72343866 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 4.4821 eV 276.62 nm f=0.0275 =0.000 112 -> 114 0.68142 113 -> 115 0.11551 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4973 eV 275.68 nm f=0.0719 =0.000 109 -> 114 0.36060 112 -> 114 -0.16451 113 -> 115 0.52422 113 -> 116 -0.14816 113 -> 117 0.18183 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7567 eV 260.65 nm f=0.0566 =0.000 109 -> 114 -0.39458 113 -> 115 0.42409 113 -> 116 0.13065 113 -> 117 -0.32978 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8310 eV 256.65 nm f=0.0345 =0.000 111 -> 114 0.69688 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0041 eV 247.76 nm f=0.0804 =0.000 110 -> 114 0.35549 110 -> 118 0.17149 112 -> 115 -0.31410 112 -> 116 -0.30025 113 -> 116 0.31522 113 -> 117 0.11613 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0265 eV 246.66 nm f=0.0039 =0.000 107 -> 114 0.13397 110 -> 114 0.56287 110 -> 118 -0.12036 112 -> 115 0.15205 112 -> 116 0.22238 113 -> 116 -0.22778 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.0960 eV 243.30 nm f=0.0101 =0.000 110 -> 118 -0.10538 112 -> 115 0.37193 112 -> 116 0.18523 113 -> 116 0.53023 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1381 eV 241.30 nm f=0.0306 =0.000 103 -> 114 -0.11939 106 -> 114 -0.25831 107 -> 114 0.52817 107 -> 115 0.11487 109 -> 114 0.15499 110 -> 114 -0.18369 113 -> 117 -0.17292 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2107 eV 237.94 nm f=0.0065 =0.000 108 -> 114 0.15295 109 -> 114 -0.11560 110 -> 118 -0.13535 111 -> 115 0.12790 112 -> 115 -0.37769 112 -> 116 0.40152 112 -> 117 0.13906 113 -> 117 0.21409 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90337 -24.70947 -24.70381 -19.13376 -14.41264 Alpha occ. eigenvalues -- -14.35010 -14.33902 -14.32976 -14.31962 -10.27631 Alpha occ. eigenvalues -- -10.27310 -10.27069 -10.26171 -10.24831 -10.23476 Alpha occ. eigenvalues -- -10.23182 -10.23112 -10.23010 -10.22840 -10.22070 Alpha occ. eigenvalues -- -10.21758 -10.21398 -10.21286 -10.20703 -10.20668 Alpha occ. eigenvalues -- -10.20185 -10.20019 -10.19955 -10.19752 -10.19706 Alpha occ. eigenvalues -- -10.17228 -7.98839 -5.95112 -5.94752 -5.94489 Alpha occ. eigenvalues -- -1.24545 -1.24147 -1.09123 -1.04870 -0.98979 Alpha occ. eigenvalues -- -0.92765 -0.91857 -0.89028 -0.88969 -0.85749 Alpha occ. eigenvalues -- -0.83491 -0.82011 -0.81103 -0.78814 -0.77665 Alpha occ. eigenvalues -- -0.76982 -0.75256 -0.74117 -0.68614 -0.67196 Alpha occ. eigenvalues -- -0.65595 -0.64720 -0.63922 -0.63868 -0.61969 Alpha occ. eigenvalues -- -0.60851 -0.60208 -0.57376 -0.57209 -0.55873 Alpha occ. eigenvalues -- -0.55263 -0.54866 -0.53404 -0.52886 -0.51013 Alpha occ. eigenvalues -- -0.50216 -0.49404 -0.49179 -0.48426 -0.48233 Alpha occ. eigenvalues -- -0.47389 -0.47063 -0.46172 -0.45637 -0.45410 Alpha occ. eigenvalues -- -0.44768 -0.44506 -0.44369 -0.43984 -0.43532 Alpha occ. eigenvalues -- -0.42917 -0.41902 -0.41499 -0.41395 -0.40275 Alpha occ. eigenvalues -- -0.39624 -0.39179 -0.38947 -0.38375 -0.37987 Alpha occ. eigenvalues -- -0.37506 -0.37231 -0.36551 -0.36376 -0.35451 Alpha occ. eigenvalues -- -0.35082 -0.34898 -0.31454 -0.30997 -0.30403 Alpha occ. eigenvalues -- -0.30022 -0.29888 -0.29685 -0.28352 -0.27978 Alpha occ. eigenvalues -- -0.27467 -0.25921 -0.24365 Alpha virt. eigenvalues -- -0.08173 -0.05182 -0.04206 -0.03434 -0.02420 Alpha virt. eigenvalues -- -0.01804 -0.01409 -0.00897 -0.00078 0.00362 Alpha virt. eigenvalues -- 0.00677 0.00753 0.00915 0.00920 0.01358 Alpha virt. eigenvalues -- 0.02086 0.02181 0.02346 0.02542 0.02709 Alpha virt. eigenvalues -- 0.02955 0.03420 0.04013 0.04194 0.04461 Alpha virt. eigenvalues -- 0.04973 0.05111 0.05360 0.05468 0.06060 Alpha virt. eigenvalues -- 0.06159 0.06320 0.06889 0.07065 0.07227 Alpha virt. eigenvalues -- 0.07628 0.07858 0.08092 0.08267 0.08718 Alpha virt. eigenvalues -- 0.08988 0.09160 0.09686 0.09802 0.09930 Alpha virt. eigenvalues -- 0.10203 0.10335 0.10496 0.10700 0.10883 Alpha virt. eigenvalues -- 0.11081 0.11468 0.11608 0.11799 0.12032 Alpha virt. eigenvalues -- 0.12058 0.12347 0.12422 0.12551 0.12728 Alpha virt. eigenvalues -- 0.12804 0.13102 0.13157 0.13250 0.13479 Alpha virt. eigenvalues -- 0.13793 0.13969 0.14166 0.14332 0.14653 Alpha virt. eigenvalues -- 0.14816 0.14931 0.15231 0.15365 0.15558 Alpha virt. eigenvalues -- 0.15783 0.15978 0.16029 0.16370 0.16691 Alpha virt. eigenvalues -- 0.16962 0.17033 0.17125 0.17448 0.17770 Alpha virt. eigenvalues -- 0.17932 0.18229 0.18424 0.18510 0.18727 Alpha virt. eigenvalues -- 0.18808 0.19150 0.19509 0.19565 0.19955 Alpha virt. eigenvalues -- 0.20297 0.20376 0.20490 0.20826 0.20938 Alpha virt. eigenvalues -- 0.21514 0.21583 0.22017 0.22152 0.22253 Alpha virt. eigenvalues -- 0.22650 0.22687 0.22935 0.23224 0.23352 Alpha virt. eigenvalues -- 0.23778 0.24048 0.24144 0.24358 0.24523 Alpha virt. eigenvalues -- 0.24568 0.24808 0.25058 0.25108 0.25690 Alpha virt. eigenvalues -- 0.25795 0.25833 0.25921 0.26268 0.26368 Alpha virt. eigenvalues -- 0.26682 0.26795 0.27091 0.27138 0.27317 Alpha virt. eigenvalues -- 0.27576 0.27663 0.27891 0.28266 0.28349 Alpha virt. eigenvalues -- 0.28588 0.28958 0.29022 0.29155 0.29516 Alpha virt. eigenvalues -- 0.29832 0.29999 0.30158 0.30645 0.30786 Alpha virt. eigenvalues -- 0.30948 0.31252 0.31343 0.31679 0.32097 Alpha virt. eigenvalues -- 0.32423 0.32846 0.33109 0.33134 0.33313 Alpha virt. eigenvalues -- 0.33481 0.33919 0.34128 0.34511 0.34671 Alpha virt. eigenvalues -- 0.35163 0.35222 0.35694 0.35801 0.36192 Alpha virt. eigenvalues -- 0.36731 0.37325 0.37395 0.37841 0.37998 Alpha virt. eigenvalues -- 0.38292 0.38442 0.38897 0.39242 0.39669 Alpha virt. eigenvalues -- 0.39759 0.40035 0.40481 0.40770 0.40868 Alpha virt. eigenvalues -- 0.41009 0.41163 0.41584 0.41963 0.42254 Alpha virt. eigenvalues -- 0.42865 0.43037 0.43295 0.43647 0.44131 Alpha virt. eigenvalues -- 0.44377 0.44516 0.44796 0.45297 0.45626 Alpha virt. eigenvalues -- 0.45862 0.46144 0.46505 0.46609 0.47058 Alpha virt. eigenvalues -- 0.47276 0.47430 0.47856 0.48291 0.48475 Alpha virt. eigenvalues -- 0.48977 0.49035 0.49346 0.49912 0.50478 Alpha virt. eigenvalues -- 0.50645 0.50882 0.50976 0.51134 0.51845 Alpha virt. eigenvalues -- 0.52452 0.52804 0.52997 0.53531 0.54086 Alpha virt. eigenvalues -- 0.54436 0.54691 0.54942 0.55345 0.55598 Alpha virt. eigenvalues -- 0.55722 0.55925 0.56915 0.57017 0.57302 Alpha virt. eigenvalues -- 0.57590 0.58540 0.58627 0.58772 0.59132 Alpha virt. eigenvalues -- 0.59351 0.59697 0.59868 0.60400 0.60823 Alpha virt. eigenvalues -- 0.61124 0.61324 0.61729 0.62128 0.62508 Alpha virt. eigenvalues -- 0.62789 0.62955 0.63577 0.63938 0.63984 Alpha virt. eigenvalues -- 0.64337 0.64802 0.65087 0.65393 0.65801 Alpha virt. eigenvalues -- 0.66108 0.66221 0.66552 0.66800 0.67146 Alpha virt. eigenvalues -- 0.67471 0.67938 0.68227 0.68454 0.68728 Alpha virt. eigenvalues -- 0.68904 0.69597 0.69814 0.70126 0.70827 Alpha virt. eigenvalues -- 0.71060 0.71723 0.71834 0.72286 0.72807 Alpha virt. eigenvalues -- 0.72976 0.73110 0.73216 0.73591 0.73820 Alpha virt. eigenvalues -- 0.74157 0.74295 0.74766 0.75186 0.75674 Alpha virt. eigenvalues -- 0.75876 0.76102 0.76581 0.76949 0.77179 Alpha virt. eigenvalues -- 0.77309 0.77571 0.77889 0.78323 0.78530 Alpha virt. eigenvalues -- 0.78830 0.79238 0.79784 0.80310 0.80400 Alpha virt. eigenvalues -- 0.80594 0.81245 0.81402 0.81731 0.81953 Alpha virt. eigenvalues -- 0.82381 0.82530 0.82733 0.83206 0.83382 Alpha virt. eigenvalues -- 0.84028 0.84568 0.84858 0.85105 0.85990 Alpha virt. eigenvalues -- 0.86067 0.86349 0.86840 0.86901 0.87326 Alpha virt. eigenvalues -- 0.87664 0.88015 0.88105 0.88198 0.88765 Alpha virt. eigenvalues -- 0.88964 0.89177 0.89513 0.89752 0.90215 Alpha virt. eigenvalues -- 0.90341 0.90897 0.91395 0.91830 0.92079 Alpha virt. eigenvalues -- 0.92417 0.92688 0.92863 0.93517 0.93622 Alpha virt. eigenvalues -- 0.94072 0.94369 0.94722 0.95233 0.95318 Alpha virt. eigenvalues -- 0.95765 0.96004 0.96617 0.96881 0.97218 Alpha virt. eigenvalues -- 0.97733 0.98046 0.98538 0.98955 0.99143 Alpha virt. eigenvalues -- 0.99427 0.99704 0.99889 1.00729 1.01341 Alpha virt. eigenvalues -- 1.01499 1.01806 1.02052 1.02731 1.03127 Alpha virt. eigenvalues -- 1.03280 1.03987 1.04417 1.04772 1.04973 Alpha virt. eigenvalues -- 1.05639 1.06049 1.06567 1.07059 1.07454 Alpha virt. eigenvalues -- 1.07846 1.08546 1.09048 1.09178 1.09873 Alpha virt. eigenvalues -- 1.10098 1.10617 1.10972 1.11166 1.11695 Alpha virt. eigenvalues -- 1.12467 1.13437 1.14306 1.14597 1.15322 Alpha virt. eigenvalues -- 1.15596 1.16403 1.16601 1.17326 1.17462 Alpha virt. eigenvalues -- 1.17944 1.18320 1.19191 1.19268 1.19739 Alpha virt. eigenvalues -- 1.20276 1.20540 1.21658 1.22056 1.22312 Alpha virt. eigenvalues -- 1.22707 1.23487 1.23999 1.24644 1.24909 Alpha virt. eigenvalues -- 1.25653 1.25966 1.26455 1.26801 1.27399 Alpha virt. eigenvalues -- 1.28404 1.29017 1.29294 1.30018 1.30317 Alpha virt. eigenvalues -- 1.31109 1.31743 1.32304 1.32982 1.33165 Alpha virt. eigenvalues -- 1.33674 1.34328 1.34489 1.35508 1.35904 Alpha virt. eigenvalues -- 1.36296 1.37598 1.37947 1.38578 1.38983 Alpha virt. eigenvalues -- 1.39430 1.40353 1.40796 1.41283 1.41426 Alpha virt. eigenvalues -- 1.41926 1.42775 1.42833 1.43258 1.43531 Alpha virt. eigenvalues -- 1.44281 1.44552 1.44775 1.45433 1.46519 Alpha virt. eigenvalues -- 1.46929 1.47319 1.48055 1.48557 1.49397 Alpha virt. eigenvalues -- 1.49582 1.50654 1.50883 1.51276 1.51855 Alpha virt. eigenvalues -- 1.52212 1.52512 1.53452 1.54910 1.55343 Alpha virt. eigenvalues -- 1.56202 1.56388 1.56562 1.57558 1.58174 Alpha virt. eigenvalues -- 1.59462 1.59873 1.60138 1.61057 1.62608 Alpha virt. eigenvalues -- 1.63213 1.64055 1.65954 1.66361 1.66468 Alpha virt. eigenvalues -- 1.67088 1.67625 1.68016 1.69777 1.70430 Alpha virt. eigenvalues -- 1.70542 1.71944 1.72045 1.72838 1.73198 Alpha virt. eigenvalues -- 1.75203 1.75765 1.76624 1.76655 1.78388 Alpha virt. eigenvalues -- 1.78779 1.79084 1.79402 1.80784 1.81264 Alpha virt. eigenvalues -- 1.82883 1.83500 1.84300 1.84966 1.86120 Alpha virt. eigenvalues -- 1.86380 1.87294 1.87746 1.88296 1.89093 Alpha virt. eigenvalues -- 1.89514 1.90036 1.92073 1.93286 1.94486 Alpha virt. eigenvalues -- 1.95441 1.95957 1.97176 1.98251 1.98713 Alpha virt. eigenvalues -- 1.98867 2.00231 2.01115 2.01666 2.03195 Alpha virt. eigenvalues -- 2.03483 2.04048 2.04928 2.05291 2.05966 Alpha virt. eigenvalues -- 2.06965 2.07417 2.08256 2.09019 2.09625 Alpha virt. eigenvalues -- 2.10512 2.11675 2.13108 2.14360 2.15446 Alpha virt. eigenvalues -- 2.15871 2.16950 2.17447 2.18200 2.18968 Alpha virt. eigenvalues -- 2.20333 2.22628 2.23791 2.24773 2.25789 Alpha virt. eigenvalues -- 2.26860 2.28065 2.29227 2.29429 2.30049 Alpha virt. eigenvalues -- 2.31713 2.33063 2.34385 2.35506 2.35810 Alpha virt. eigenvalues -- 2.36923 2.37893 2.38920 2.40025 2.40681 Alpha virt. eigenvalues -- 2.41938 2.43720 2.44662 2.44733 2.45803 Alpha virt. eigenvalues -- 2.46830 2.47873 2.48839 2.49897 2.51765 Alpha virt. eigenvalues -- 2.52105 2.53124 2.53327 2.54441 2.54727 Alpha virt. eigenvalues -- 2.56304 2.57532 2.59423 2.60051 2.61211 Alpha virt. eigenvalues -- 2.62246 2.63771 2.64911 2.65619 2.66375 Alpha virt. eigenvalues -- 2.67287 2.69716 2.70573 2.72905 2.74676 Alpha virt. eigenvalues -- 2.75700 2.76731 2.79240 2.80650 2.81613 Alpha virt. eigenvalues -- 2.82921 2.83413 2.86822 2.87033 2.87477 Alpha virt. eigenvalues -- 2.87657 2.88197 2.89057 2.89886 2.90480 Alpha virt. eigenvalues -- 2.91812 2.92182 2.92556 2.94091 2.94284 Alpha virt. eigenvalues -- 2.94682 2.95054 2.95560 2.96815 2.97013 Alpha virt. eigenvalues -- 2.99179 3.00088 3.01981 3.02184 3.02694 Alpha virt. eigenvalues -- 3.05591 3.06104 3.07336 3.08184 3.09718 Alpha virt. eigenvalues -- 3.10022 3.10654 3.11974 3.12308 3.13271 Alpha virt. eigenvalues -- 3.13509 3.14653 3.15574 3.16816 3.17003 Alpha virt. eigenvalues -- 3.17064 3.18278 3.19907 3.21082 3.22470 Alpha virt. eigenvalues -- 3.23362 3.24218 3.25890 3.26188 3.27126 Alpha virt. eigenvalues -- 3.27934 3.28809 3.29145 3.30174 3.30307 Alpha virt. eigenvalues -- 3.31382 3.32067 3.32558 3.33937 3.34195 Alpha virt. eigenvalues -- 3.34971 3.35378 3.36059 3.37020 3.38520 Alpha virt. eigenvalues -- 3.38768 3.38894 3.39760 3.40334 3.40973 Alpha virt. eigenvalues -- 3.41558 3.41678 3.42245 3.43006 3.43651 Alpha virt. eigenvalues -- 3.43826 3.44427 3.45038 3.45925 3.46351 Alpha virt. eigenvalues -- 3.46942 3.47154 3.47656 3.48237 3.48734 Alpha virt. eigenvalues -- 3.49369 3.50800 3.51149 3.51596 3.52456 Alpha virt. eigenvalues -- 3.52841 3.53909 3.55147 3.55390 3.55826 Alpha virt. eigenvalues -- 3.56623 3.57075 3.57894 3.58125 3.58575 Alpha virt. eigenvalues -- 3.59536 3.59744 3.60273 3.60627 3.60875 Alpha virt. eigenvalues -- 3.62254 3.62696 3.63204 3.63754 3.64479 Alpha virt. eigenvalues -- 3.64564 3.64982 3.65505 3.66417 3.66687 Alpha virt. eigenvalues -- 3.67420 3.67850 3.68359 3.68699 3.69685 Alpha virt. eigenvalues -- 3.70461 3.70661 3.71211 3.71498 3.73269 Alpha virt. eigenvalues -- 3.73319 3.74709 3.75475 3.75909 3.76717 Alpha virt. eigenvalues -- 3.76756 3.77571 3.78160 3.78974 3.79709 Alpha virt. eigenvalues -- 3.80614 3.81475 3.82487 3.82734 3.83729 Alpha virt. eigenvalues -- 3.84584 3.85808 3.86423 3.87092 3.87574 Alpha virt. eigenvalues -- 3.88299 3.88813 3.90458 3.91048 3.91853 Alpha virt. eigenvalues -- 3.92203 3.93774 3.96307 3.96580 3.97120 Alpha virt. eigenvalues -- 3.99112 4.00205 4.00459 4.01333 4.02792 Alpha virt. eigenvalues -- 4.04120 4.04650 4.05729 4.06118 4.06660 Alpha virt. eigenvalues -- 4.06984 4.07356 4.08345 4.09617 4.10497 Alpha virt. eigenvalues -- 4.11492 4.12705 4.15032 4.15555 4.15636 Alpha virt. eigenvalues -- 4.17966 4.19268 4.19583 4.20684 4.22680 Alpha virt. eigenvalues -- 4.24240 4.24504 4.28110 4.30708 4.31389 Alpha virt. eigenvalues -- 4.35326 4.38451 4.39558 4.42739 4.48675 Alpha virt. eigenvalues -- 4.49529 4.50915 4.53392 4.55952 4.57516 Alpha virt. eigenvalues -- 4.62807 4.66995 4.67908 4.73863 4.79178 Alpha virt. eigenvalues -- 4.80130 4.80559 4.80655 4.83051 4.85388 Alpha virt. eigenvalues -- 4.87624 4.94999 4.98130 5.00748 5.01785 Alpha virt. eigenvalues -- 5.04431 5.04672 5.07158 5.08959 5.10258 Alpha virt. eigenvalues -- 5.10727 5.11771 5.14308 5.16355 5.17616 Alpha virt. eigenvalues -- 5.20195 5.21799 5.25393 5.26691 5.27508 Alpha virt. eigenvalues -- 5.30829 5.33947 5.35992 5.39903 5.45371 Alpha virt. eigenvalues -- 5.51619 5.52836 5.58587 5.61598 5.67471 Alpha virt. eigenvalues -- 5.73439 5.76928 5.93565 5.94627 6.35691 Alpha virt. eigenvalues -- 6.43640 6.50343 6.61855 6.76135 6.83028 Alpha virt. eigenvalues -- 6.99172 7.11990 7.16000 7.27699 7.51689 Alpha virt. eigenvalues -- 8.15614 8.25867 8.26510 8.27235 8.29013 Alpha virt. eigenvalues -- 8.30275 8.34881 8.35361 8.35639 8.37475 Alpha virt. eigenvalues -- 8.39991 8.41142 8.42152 8.42993 8.43473 Alpha virt. eigenvalues -- 8.46557 8.48997 8.49116 8.50048 8.51167 Alpha virt. eigenvalues -- 8.51999 8.52601 8.53429 8.54789 8.55363 Alpha virt. eigenvalues -- 8.56366 8.57601 8.58174 8.59334 8.61838 Alpha virt. eigenvalues -- 8.65874 8.66536 8.67152 8.69115 8.69381 Alpha virt. eigenvalues -- 8.70544 8.70811 8.73578 8.75362 8.76175 Alpha virt. eigenvalues -- 8.76381 8.77984 8.78596 8.80646 8.83559 Alpha virt. eigenvalues -- 8.83949 8.85555 8.87447 8.89613 8.90256 Alpha virt. eigenvalues -- 8.94164 8.97221 9.07412 9.14434 9.18746 Alpha virt. eigenvalues -- 9.20678 9.24624 9.27617 9.49835 9.57719 Alpha virt. eigenvalues -- 9.75205 9.79868 17.34770 17.73844 17.85214 Alpha virt. eigenvalues -- 23.71000 23.72836 23.86404 23.89980 23.97610 Alpha virt. eigenvalues -- 24.00019 24.01627 24.01927 24.03174 24.05267 Alpha virt. eigenvalues -- 24.06270 24.06654 24.08261 24.10089 24.13700 Alpha virt. eigenvalues -- 24.16152 24.17093 24.19120 24.19568 24.24221 Alpha virt. eigenvalues -- 24.24541 24.28128 35.60849 35.61698 35.72335 Alpha virt. eigenvalues -- 35.74944 35.86606 50.17390 66.86407 66.90682 Alpha virt. eigenvalues -- 189.37758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.449533 -0.006271 0.000006 0.014162 -0.012008 -0.004458 2 F -0.006271 9.275532 0.000163 -0.003826 -0.001850 -0.002009 3 F 0.000006 0.000163 9.360956 0.002807 0.000620 0.000093 4 O 0.014162 -0.003826 0.002807 8.414173 0.039310 -0.023514 5 N -0.012008 -0.001850 0.000620 0.039310 6.694283 -0.221167 6 N -0.004458 -0.002009 0.000093 -0.023514 -0.221167 7.516216 7 N 0.000189 -0.000008 0.000689 -0.004910 0.028579 -0.028539 8 N -0.168533 0.000012 -0.000022 0.024216 -0.008874 0.004857 9 N 0.000043 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.003625 -0.002493 0.000827 0.015639 -0.014599 0.288845 11 C -0.005651 -0.010500 -0.009129 -0.021943 0.370832 -0.155640 12 C 0.184919 -0.071759 -0.000467 -0.094307 -0.401705 -0.126171 13 C 0.094495 -0.141203 -0.032122 0.231601 -0.115627 0.006621 14 C 0.167474 -0.032107 0.002580 -0.110554 -0.004385 -0.042044 15 C -0.066452 -0.026778 -0.003684 0.115720 -0.004669 -0.003284 16 C -1.283408 0.029730 0.000043 -0.023985 0.008966 -0.000141 17 C -2.787516 -0.001903 -0.000003 -0.052245 0.002214 0.020825 18 C 2.378883 0.005130 0.000009 -0.024294 0.001026 -0.021206 19 C -0.014179 0.000000 0.000000 -0.000117 -0.000165 0.000282 20 C 0.272571 -0.000047 -0.000002 0.012936 0.001485 -0.001248 21 C -0.216771 -0.000013 0.000000 0.000772 -0.000171 0.001880 22 C -0.023480 -0.000002 0.000000 0.002633 -0.000168 0.000243 23 C -0.033224 -0.000001 0.000000 0.001218 -0.000685 0.000841 24 C -0.049893 -0.000005 0.000002 -0.007547 0.000421 0.000100 25 C 0.274489 0.000047 -0.000002 0.018878 -0.000777 -0.006464 26 C -0.021371 0.000045 -0.060509 -0.034292 0.058876 0.105683 27 C 0.036281 0.034625 -0.027712 -0.040208 0.163248 0.046793 28 C 0.017057 0.002966 0.260779 0.064631 0.035598 -0.012216 29 C -0.004734 0.082085 -0.169355 0.030318 0.034015 0.012166 30 C -0.027787 0.039624 0.023429 -0.016543 0.032512 -0.007870 31 C -0.094608 0.158997 0.023438 -0.046793 0.098446 0.003010 32 H 0.000278 -0.000067 -0.000024 0.000996 0.010529 -0.026257 33 H -0.000140 0.004366 -0.000838 -0.001095 -0.041658 -0.001143 34 H 0.000666 -0.002201 0.000777 0.079268 -0.079573 0.110873 35 H -0.148760 0.021186 0.000162 -0.015872 -0.001831 -0.009090 36 H -0.190624 -0.000036 0.000000 -0.000266 -0.000606 0.000498 37 H 0.010686 0.000003 0.000000 -0.000081 0.000163 -0.000139 38 H 0.000425 0.000000 0.000000 0.000021 0.000005 0.000006 39 H 0.000026 0.000000 0.000000 -0.000220 -0.000063 0.000329 40 H 0.004798 0.000041 -0.000013 0.002532 0.003865 -0.008316 41 H -0.000308 -0.001651 -0.021570 -0.001580 0.009845 -0.014791 42 H 0.000026 -0.001498 -0.012941 -0.000373 0.000045 -0.000135 43 H 0.000895 -0.022659 -0.001706 0.000119 -0.001726 0.000175 44 H 0.000229 -0.001167 -0.000076 0.002612 0.025222 -0.020036 45 H -0.064059 -0.002610 0.000028 0.002942 -0.086441 0.042184 46 H -0.008393 -0.001269 0.000763 -0.013381 -0.001937 0.001609 47 H 0.005397 0.000473 -0.000211 -0.000046 -0.000387 0.000469 48 H 0.005349 0.003024 -0.001257 0.003960 0.001071 -0.001582 7 8 9 10 11 12 1 S 0.000189 -0.168533 0.000043 0.003625 -0.005651 0.184919 2 F -0.000008 0.000012 0.000000 -0.002493 -0.010500 -0.071759 3 F 0.000689 -0.000022 0.000000 0.000827 -0.009129 -0.000467 4 O -0.004910 0.024216 0.000000 0.015639 -0.021943 -0.094307 5 N 0.028579 -0.008874 0.000000 -0.014599 0.370832 -0.401705 6 N -0.028539 0.004857 0.000000 0.288845 -0.155640 -0.126171 7 N 7.009476 -0.000221 0.000000 0.284240 0.121265 0.075007 8 N -0.000221 7.076123 0.000016 0.001429 0.002288 0.159544 9 N 0.000000 0.000016 6.965049 0.000000 0.000000 -0.000001 10 C 0.284240 0.001429 0.000000 4.970716 -0.197156 -0.088023 11 C 0.121265 0.002288 0.000000 -0.197156 5.952208 -0.892769 12 C 0.075007 0.159544 -0.000001 -0.088023 -0.892769 11.730624 13 C 0.004117 -0.007077 -0.000004 0.001141 0.144935 -1.711124 14 C 0.009577 -0.261318 0.000017 -0.025824 -0.050280 0.689353 15 C 0.001314 0.080696 0.000000 0.003209 -0.022348 -0.089963 16 C 0.003663 0.487718 -0.000122 -0.014024 0.010103 0.063676 17 C -0.000521 0.098820 -0.000056 -0.002431 0.006739 -0.110143 18 C 0.000713 -0.236138 -0.003125 0.000947 -0.013417 -0.057718 19 C -0.000002 0.000216 -0.125395 -0.000112 0.000058 0.000489 20 C 0.000102 -0.208182 0.021846 -0.001034 0.000097 0.005591 21 C -0.000058 -0.074752 0.001805 -0.000537 0.000565 -0.010362 22 C -0.000005 -0.024972 -0.042719 -0.000111 0.000171 0.002603 23 C -0.000003 0.018880 0.510471 -0.000145 0.000064 0.003884 24 C -0.000039 0.056624 -0.026075 -0.000183 0.000894 -0.003434 25 C -0.000024 0.118143 0.004673 0.001908 -0.000287 0.037915 26 C -0.013967 0.037646 -0.000002 0.055326 0.146880 -1.454500 27 C -0.013784 -0.017938 0.000000 0.030179 0.031359 -1.205428 28 C 0.014502 -0.001572 0.000000 0.011048 -0.108711 0.262570 29 C -0.006746 0.000494 0.000000 0.003213 0.053605 -0.261393 30 C 0.000263 -0.004941 0.000000 -0.005287 0.011139 -0.413911 31 C -0.007375 -0.000057 0.000000 -0.004336 0.024669 -0.735027 32 H -0.020863 0.000115 0.000000 0.409839 -0.024726 0.033942 33 H 0.002034 -0.000127 0.000000 -0.020005 0.348116 0.124304 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-0.002610 -0.001269 0.000473 0.003024 3 F -0.001706 -0.000076 0.000028 0.000763 -0.000211 -0.001257 4 O 0.000119 0.002612 0.002942 -0.013381 -0.000046 0.003960 5 N -0.001726 0.025222 -0.086441 -0.001937 -0.000387 0.001071 6 N 0.000175 -0.020036 0.042184 0.001609 0.000469 -0.001582 7 N 0.000112 -0.004933 0.004738 -0.000080 0.000056 0.000190 8 N -0.000086 0.014445 -0.036113 -0.008097 0.009004 0.004546 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C -0.000207 0.007768 -0.031353 -0.001388 0.000362 0.000809 11 C 0.001043 0.040252 0.011650 0.004323 -0.001024 -0.006409 12 C 0.006725 0.378547 0.268599 -0.009646 -0.026310 0.008322 13 C 0.010458 -0.110300 -0.073857 -0.015726 -0.006733 0.006927 14 C -0.002191 0.019017 0.067698 0.025383 -0.075938 -0.113855 15 C 0.003988 0.006112 -0.073320 0.300605 0.508110 0.479048 16 C -0.002799 -0.013391 0.187946 0.037705 0.004773 -0.067801 17 C 0.000004 -0.008718 0.047024 -0.004626 0.015125 -0.011272 18 C -0.000553 0.006642 -0.083090 -0.019307 -0.038486 0.003527 19 C 0.000000 0.000040 0.001569 0.000166 -0.000039 -0.000016 20 C -0.000013 -0.000525 0.002698 -0.002147 -0.003394 0.002172 21 C -0.000011 -0.000640 0.001391 0.002382 -0.002361 -0.000054 22 C 0.000000 -0.000109 -0.000852 0.000555 -0.000292 0.000071 23 C 0.000001 -0.000063 0.004794 0.001238 -0.000352 -0.000153 24 C 0.000006 0.000264 0.005666 0.000842 0.001487 -0.001283 25 C 0.000019 0.000365 -0.005837 0.007029 0.001436 -0.001669 26 C -0.008218 0.034636 -0.084548 0.029961 0.017369 0.013826 27 C 0.007366 -0.011455 0.016412 0.015294 -0.004157 0.029924 28 C -0.013738 -0.003239 0.004243 -0.006451 -0.007917 -0.001774 29 C -0.103738 0.008312 -0.001693 -0.001585 0.002363 0.008630 30 C 0.396025 0.021011 -0.001037 0.002264 0.002195 0.008584 31 C 0.000356 0.016577 -0.017551 -0.003907 0.011031 0.043034 32 H -0.000037 0.001744 -0.004431 -0.000124 0.000022 0.000024 33 H -0.000611 -0.023031 0.017993 0.000153 -0.000225 -0.000416 34 H 0.000159 -0.013273 0.032289 0.010719 0.001118 -0.005450 35 H -0.006091 -0.027344 0.018220 0.004847 -0.033584 -0.017959 36 H -0.000002 -0.000890 -0.001403 -0.000806 0.001427 -0.000440 37 H 0.000000 0.000265 0.000704 0.000443 -0.000429 0.000012 38 H 0.000000 -0.000010 -0.000170 -0.000043 0.000036 0.000000 39 H 0.000000 -0.000007 0.000026 0.000245 -0.000042 -0.000020 40 H 0.000000 0.001100 -0.005355 -0.006909 0.001772 0.001071 41 H 0.001623 0.001711 -0.005868 -0.002757 0.000070 0.000130 42 H 0.004128 -0.000012 -0.000259 -0.000193 0.000093 -0.000409 43 H 0.661385 -0.002561 0.000778 0.000313 0.000190 -0.001490 44 H -0.002561 0.735743 -0.110958 -0.003064 0.001245 0.003362 45 H 0.000778 -0.110958 0.819045 0.009507 -0.005202 -0.006075 46 H 0.000313 -0.003064 0.009507 0.660138 -0.021901 -0.034844 47 H 0.000190 0.001245 -0.005202 -0.021901 0.605337 -0.004044 48 H -0.001490 0.003362 -0.006075 -0.034844 -0.004044 0.620190 Mulliken charges: 1 1 S -0.689873 2 F -0.324117 3 F -0.336528 4 O -0.543469 5 N 0.379898 6 N -0.427136 7 N -0.459361 8 N -0.166636 9 N -0.303933 10 C 0.320219 11 C 0.261903 12 C -0.324341 13 C -0.029320 14 C -0.041868 15 C -0.345036 16 C 1.075642 17 C 0.681616 18 C -0.260351 19 C -0.685230 20 C 0.661729 21 C -0.135135 22 C -0.276237 23 C 0.943654 24 C -0.431487 25 C -0.023092 26 C 0.412457 27 C -0.239159 28 C -0.019236 29 C 0.103811 30 C -0.265069 31 C 0.205992 32 H 0.017637 33 H 0.042005 34 H 0.512810 35 H 0.074859 36 H 0.030710 37 H 0.017909 38 H 0.065405 39 H 0.077616 40 H -0.023166 41 H 0.033053 42 H 0.071074 43 H 0.072572 44 H 0.028583 45 H 0.133945 46 H 0.052096 47 H 0.042115 48 H 0.030469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.689873 2 F -0.324117 3 F -0.336528 4 O -0.030659 5 N 0.379898 6 N -0.427136 7 N -0.459361 8 N -0.166636 9 N -0.303933 10 C 0.337856 11 C 0.303908 12 C -0.161813 13 C -0.029320 14 C 0.032991 15 C -0.220356 16 C 1.075642 17 C 0.712326 18 C -0.260351 19 C -0.685230 20 C 0.661729 21 C -0.117225 22 C -0.210832 23 C 0.943654 24 C -0.353871 25 C -0.046258 26 C 0.412457 27 C -0.206106 28 C -0.019236 29 C 0.174885 30 C -0.192497 31 C 0.205992 Electronic spatial extent (au): = 100162.0341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3356 Y= 0.9887 Z= -3.2867 Tot= 12.8042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.2961 YY= -196.8762 ZZ= -241.6303 XY= -99.7215 XZ= -92.5605 YZ= -3.9204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6381 YY= 18.0580 ZZ= -26.6961 XY= -99.7215 XZ= -92.5605 YZ= -3.9204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.3944 YYY= -5195.4985 ZZZ= -4056.2456 XYY= -1030.5225 XXY= -1715.8334 XXZ= -1243.5406 XZZ= -1038.7654 YZZ= -1574.5617 YYZ= -1193.6419 XYZ= -569.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4214.2899 YYYY= -96029.6990 ZZZZ= -61396.7919 XXXY= -2296.7729 XXXZ= -2939.3703 YYYX= -12090.6401 YYYZ= -27421.5573 ZZZX= -12938.5402 ZZZY= -24360.2852 XXYY= -16526.6124 XXZZ= -11261.1323 YYZZ= -21898.2132 XXYZ= -8579.4326 YYXZ= -5037.4789 ZZXY= -5538.1478 N-N= 3.103024769038D+03 E-N=-1.041401978343D+04 KE= 1.789432146854D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\04-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=n,n-diMethylformamide)\\Isavuconazole_GALJUC_211 3413_opt_diMethylformamide_UV\\0,1\S,0,-2.977068,7.982278,6.709827\F,0 ,-1.990021,10.824638,2.785425\F,0,2.388494,9.336282,-0.083326\O,0,1.10 4708,8.427032,4.470849\N,0,1.120817,11.247637,5.075242\N,0,2.165742,10 .973455,5.904516\N,0,2.660315,12.732562,4.557145\N,0,-0.49054,7.36951, 6.505467\N,0,3.756783,4.161493,12.007649\C,0,3.056714,11.888862,5.5524 54\C,0,1.438523,12.29562,4.284511\C,0,-0.095023,10.449805,5.109914\C,0 ,-0.041583,9.199793,4.173357\C,0,-1.346416,8.339805,4.380696\C,0,-1.37 1875,7.107162,3.45286\C,0,-1.471212,7.890682,5.817913\C,0,-2.190295,7. 271028,8.072253\C,0,-0.870224,7.01732,7.791518\C,0,2.973684,4.646743,1 1.295669\C,0,0.117808,6.414415,8.703675\C,0,-0.128081,6.321129,10.0857 49\C,0,0.800979,5.740824,10.937755\C,0,2.010305,5.243232,10.420286\C,0 ,2.271077,5.336903,9.042635\C,0,1.332251,5.916629,8.199055\C,0,0.08080 6,9.646591,2.713138\C,0,1.194295,9.282103,1.947558\C,0,1.298685,9.7055 47,0.628711\C,0,0.330843,10.490265,0.015452\C,0,-0.784575,10.861474,0. 765546\C,0,-0.886346,10.4381,2.08355\H,0,4.022563,11.954111,6.034914\H ,0,0.76073,12.703091,3.548257\H,0,0.928388,7.982467,5.324591\H,0,-2.20 4443,8.973646,4.145262\H,0,-2.74086,7.066734,8.978401\H,0,-1.045772,6. 718709,10.504907\H,0,0.600902,5.677306,12.001503\H,0,3.202686,4.95361, 8.641219\H,0,1.532143,5.980307,7.136261\H,0,1.970857,8.670135,2.386323 \H,0,0.448185,10.800083,-1.016428\H,0,-1.573662,11.472473,0.342421\H,0 ,-0.935148,11.09001,4.839311\H,0,-0.223095,10.126141,6.142967\H,0,-0.4 92964,6.482271,3.625837\H,0,-2.267323,6.509906,3.64284\H,0,-1.382121,7 .413094,2.404321\\Version=ES64L-G09RevD.01\HF=-1795.8713759\RMSD=9.359 e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 1 days 18 hours 57 minutes 56.1 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 4 03:03:33 2024.