Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_dmso_UV.com Output=isavuconazole_2113413_APFD_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96608.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= 96610. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_APFD_dmso_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dmso ) ---------------------------------------------------------------------- 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=21,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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_2113413_APFD_dmso_UV ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18044 5.33817 7.76046 F -0.0635 7.39793 1.23098 F 2.93832 10.13987 4.85725 O 2.66396 5.91069 5.07512 H 1.716 5.73123 5.00832 N 4.86771 6.18983 1.58376 N 4.82466 8.20908 2.60418 N 4.6726 7.21507 3.5072 N 1.84855 7.71861 8.77753 N -0.02927 9.14515 16.00073 C 4.94101 7.54251 1.47046 C 4.68979 6.02317 2.8817 C 4.37371 7.50623 4.88424 C 2.86308 7.30426 5.16726 C 2.03219 8.08706 4.104 C 1.29847 7.37974 3.14843 C 0.6383 8.08992 2.15456 C 0.64291 9.48719 2.11926 C 1.40261 10.1821 3.04666 C 2.09368 9.47689 3.99634 C 2.49699 7.83511 6.49564 C 2.16285 7.11011 7.62234 C 1.77328 5.4946 9.38647 C 1.63811 6.84237 9.76493 C 1.2827 7.31325 11.11046 C 1.20381 6.43259 12.19849 C 0.86546 6.89959 13.45969 C 0.60239 8.26386 13.6456 C 0.68106 9.15446 12.56478 C 1.01975 8.67697 11.3089 C 0.25409 8.74967 14.94444 H 5.09243 8.05118 0.52809 H 4.57051 5.08887 3.40937 H 1.27332 6.29673 3.12353 H 0.01199 9.98456 1.38155 H 2.49364 8.913 6.61723 H 1.63585 4.61603 10.00342 H 1.41474 5.37567 12.07455 H 0.80694 6.21651 14.30041 H 0.47604 10.20919 12.7156 H 1.08319 9.35538 10.46504 H 4.66321 8.53691 5.07618 H 4.93743 6.8347 5.53587 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180441 5.338168 7.760458 2 9 0 -0.063500 7.397930 1.230976 3 9 0 2.938319 10.139871 4.857246 4 8 0 2.663964 5.910689 5.075116 5 1 0 1.715996 5.731226 5.008321 6 7 0 4.867710 6.189833 1.583763 7 7 0 4.824662 8.209076 2.604183 8 7 0 4.672596 7.215069 3.507201 9 7 0 1.848554 7.718614 8.777533 10 7 0 -0.029270 9.145148 16.000730 11 6 0 4.941009 7.542511 1.470456 12 6 0 4.689792 6.023167 2.881701 13 6 0 4.373706 7.506230 4.884245 14 6 0 2.863076 7.304257 5.167258 15 6 0 2.032187 8.087059 4.104001 16 6 0 1.298474 7.379737 3.148425 17 6 0 0.638302 8.089918 2.154555 18 6 0 0.642914 9.487186 2.119256 19 6 0 1.402614 10.182103 3.046656 20 6 0 2.093676 9.476887 3.996336 21 6 0 2.496987 7.835108 6.495643 22 6 0 2.162853 7.110114 7.622337 23 6 0 1.773275 5.494605 9.386474 24 6 0 1.638108 6.842370 9.764929 25 6 0 1.282702 7.313252 11.110459 26 6 0 1.203808 6.432587 12.198489 27 6 0 0.865463 6.899594 13.459689 28 6 0 0.602393 8.263862 13.645601 29 6 0 0.681063 9.154460 12.564783 30 6 0 1.019750 8.676974 11.308899 31 6 0 0.254086 8.749669 14.944444 32 1 0 5.092426 8.051179 0.528089 33 1 0 4.570510 5.088874 3.409373 34 1 0 1.273322 6.296726 3.123528 35 1 0 0.011994 9.984564 1.381548 36 1 0 2.493635 8.913003 6.617227 37 1 0 1.635852 4.616030 10.003423 38 1 0 1.414744 5.375672 12.074553 39 1 0 0.806944 6.216509 14.300407 40 1 0 0.476035 10.209188 12.715596 41 1 0 1.083193 9.355375 10.465039 42 1 0 4.663206 8.536911 5.076180 43 1 0 4.937430 6.834699 5.535873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205000 0.000000 3 F 5.662099 5.447843 0.000000 4 O 2.787945 4.942505 4.243668 0.000000 5 H 2.818592 4.495870 4.577450 0.967115 0.000000 6 N 6.789574 5.089282 5.480971 4.138111 4.676668 7 N 6.466930 5.141768 3.516042 4.007082 4.645796 8 N 5.274826 5.257874 3.658525 2.862581 3.632717 9 N 2.609811 7.791618 4.734841 4.200164 4.263126 10 N 9.342270 14.872780 11.574683 11.708299 11.641902 11 C 7.214152 5.012321 4.714594 4.565233 5.118393 12 C 5.528864 5.216191 4.890571 2.987926 3.667588 13 C 4.217049 5.748643 2.999522 2.346359 3.198352 14 C 3.325084 4.905908 2.853502 1.410733 1.953325 15 C 4.576905 3.622303 2.366958 2.465521 2.543171 16 C 5.120226 2.352002 3.636963 2.781151 2.520144 17 C 6.432454 1.350693 4.098405 4.169175 3.856013 18 C 7.169484 2.377615 3.632006 5.060937 4.858543 19 C 6.803576 3.632878 2.374534 4.893938 4.874079 20 C 5.595099 4.077093 1.376276 3.769186 3.898299 21 C 2.816854 5.870599 2.862001 2.397742 2.692284 22 C 1.777408 6.774141 4.174506 2.859732 2.988995 23 C 1.683504 8.573712 6.591641 4.422020 4.384917 24 C 2.564109 8.719660 6.053876 4.890272 4.885287 25 C 3.991165 9.971139 7.059286 6.348262 6.318753 26 C 4.674151 11.082612 8.405137 7.290190 7.242428 27 C 6.053797 12.274067 9.423277 8.632126 8.574037 28 C 6.759055 12.462591 9.284996 9.123635 9.069562 29 C 6.316151 11.493257 8.091500 8.399349 8.360008 30 C 5.008619 10.216355 6.888019 7.015399 6.989955 31 C 8.182838 13.783587 10.530400 10.548505 10.486883 32 H 8.255135 5.244460 5.267296 5.581629 6.070827 33 H 4.970565 5.617046 5.502086 2.661766 3.334292 34 H 4.821081 2.565443 4.532963 2.427263 2.016977 35 H 8.184232 2.592112 4.546204 6.105067 5.843628 36 H 3.766233 6.151917 2.191000 3.379498 3.649247 37 H 2.418461 9.358557 7.661095 5.198208 5.118704 38 H 4.381679 11.129146 8.781138 7.130141 7.081582 39 H 6.740097 13.151557 10.445517 9.415309 9.349050 40 H 7.154385 11.835995 8.235370 9.035544 8.999541 41 H 4.965548 9.508649 5.958546 6.589079 6.581084 42 H 4.858130 6.198760 2.364878 3.300608 4.069708 43 H 3.845695 6.622588 3.921880 2.496946 3.445809 6 7 8 9 10 6 N 0.000000 7 N 2.262842 0.000000 8 N 2.188331 1.351523 0.000000 9 N 7.950019 6.870809 6.000431 0.000000 10 N 15.510101 14.279508 13.487810 7.598408 0.000000 11 C 1.359393 1.320296 2.080287 7.936477 15.440239 12 C 1.320634 2.207579 1.346171 6.760770 14.287240 13 C 3.587495 2.428176 1.438875 4.645341 12.068492 14 C 4.254637 3.351995 2.457256 3.772934 11.363039 15 C 4.241610 3.172106 2.843993 4.691628 12.120285 16 C 4.074737 3.663059 3.397136 5.666064 13.040756 17 C 4.671618 4.212122 4.344023 6.742879 13.902364 18 C 5.385925 4.399515 4.829829 6.993859 13.901947 19 C 5.484995 3.974799 4.439389 6.253846 13.074158 20 C 4.931582 3.317185 3.464953 5.100142 12.195180 21 C 5.696826 4.549877 3.748134 2.375091 9.921938 22 C 6.680385 5.785742 4.821221 1.342957 8.896305 23 C 8.422658 7.916994 6.777308 2.307096 7.766854 24 C 8.819728 7.956023 6.964638 1.336803 6.853331 25 C 10.240717 9.257684 8.325296 2.434553 5.384409 26 C 11.231897 10.407555 9.390594 3.711132 4.830684 27 C 12.552265 11.628930 10.660479 4.853849 3.507128 28 C 12.960805 11.821314 10.975139 5.054532 2.592739 29 C 12.120224 10.829437 10.086296 4.215205 3.508617 30 C 10.750392 9.511486 8.737674 2.830757 4.830415 31 C 14.364751 13.170590 12.356729 6.452611 1.162942 32 H 2.151640 2.099237 3.122570 8.870549 16.334967 33 H 2.152508 3.232427 2.130891 6.568236 14.005485 34 H 3.911768 4.066795 3.541980 5.858364 13.252644 35 H 6.165943 5.273421 5.823205 7.950351 14.643319 36 H 6.195777 4.694009 4.159701 2.551395 9.719520 37 H 9.154913 8.821975 7.627432 3.342765 7.697612 38 H 11.074408 10.456750 9.348610 4.067912 5.631074 39 H 13.349291 12.526533 11.507983 5.817509 3.488163 40 H 12.623776 11.187121 10.553218 4.857480 3.489931 41 H 10.159739 8.780982 8.116418 2.472335 5.650278 42 H 4.212787 2.498862 2.051597 4.721429 11.905254 43 H 4.004983 3.239820 2.080944 4.564079 11.811838 11 12 13 14 15 11 C 0.000000 12 C 2.088810 0.000000 13 C 3.460795 2.511885 0.000000 14 C 4.247460 3.194034 1.550127 0.000000 15 C 3.961482 3.580018 2.535519 1.560023 0.000000 16 C 4.013743 3.662303 3.533571 2.555262 1.397056 17 C 4.391006 4.605950 4.663169 3.826652 2.396511 18 C 4.761966 5.381261 5.048580 4.357134 2.798151 19 C 4.687440 5.303725 4.400502 3.861593 2.429722 20 C 4.269565 4.462108 3.141721 2.585219 1.395347 21 C 5.595656 4.599141 2.495363 1.476628 2.449382 22 C 6.763931 5.480922 3.541458 2.560355 3.653790 23 C 8.768797 7.148253 5.574849 4.718505 5.890023 24 C 8.955313 7.573817 5.634295 4.780425 5.809531 25 C 10.313362 8.999169 6.953940 6.149740 7.088791 26 C 11.414434 9.956016 8.043577 7.276757 8.303266 27 C 12.679319 11.282174 9.285150 8.539240 9.502643 28 C 12.945196 11.729838 9.568603 8.826881 9.649751 29 C 11.992898 10.937869 8.680031 7.931444 8.634218 30 C 10.651678 9.567109 7.341379 6.557588 7.299561 31 C 14.316872 13.138458 10.941893 10.222006 11.005267 32 H 1.081539 3.132800 4.448553 5.200941 4.706750 33 H 3.149127 1.079615 2.838589 3.303545 3.989324 34 H 4.211479 3.435925 3.765024 2.778357 2.177727 35 H 5.501519 6.310699 6.118460 5.444659 3.885030 36 H 5.861496 5.208494 2.918373 2.197034 2.685409 37 H 9.607283 7.875627 6.484989 5.667551 6.856260 38 H 11.383172 9.780272 8.061964 7.316272 8.441715 39 H 13.544608 12.062369 10.151319 9.424717 10.438720 40 H 12.389525 11.488429 9.155757 8.432911 9.004699 41 H 9.953479 9.034278 6.737364 5.953281 6.555305 42 H 3.750633 3.336968 1.087636 2.183621 2.840732 43 H 4.126576 2.786492 1.092409 2.158543 3.472621 16 17 18 19 20 16 C 0.000000 17 C 1.388511 0.000000 18 C 2.435218 1.397721 0.000000 19 C 2.806146 2.399428 1.385686 0.000000 20 C 2.397778 2.726528 2.372392 1.369959 0.000000 21 C 3.584364 4.729131 5.031870 4.312951 3.017389 22 C 4.564618 5.760287 6.184221 5.563446 4.330622 23 C 6.533943 7.766883 8.368445 7.893245 6.709308 24 C 6.646972 7.776489 8.151183 7.506295 6.358057 25 C 7.962327 9.012584 9.272381 8.559767 7.479956 26 C 9.099984 10.195448 10.546853 9.892140 8.794029 27 C 10.331515 11.369896 11.634027 10.931361 9.884634 28 C 10.557315 11.492419 11.591151 10.800817 9.838886 29 C 9.602012 10.464603 10.450895 9.600595 8.690093 30 C 8.267639 9.181076 9.232984 8.406941 7.434161 31 C 11.921138 12.812656 12.852259 12.038619 11.125377 32 H 4.659514 4.741952 4.938834 4.949619 4.801446 33 H 4.002795 5.103243 6.036188 6.009002 5.072858 34 H 1.083589 2.134876 3.403676 3.888288 3.398264 35 H 3.400295 2.139973 1.090714 2.178401 3.380570 36 H 3.976418 4.902568 4.897611 3.943339 2.710535 37 H 7.398844 8.641049 9.320632 8.912473 7.740971 38 H 9.149074 10.313891 10.798528 10.227651 9.085070 39 H 11.223253 12.290640 12.613670 11.946869 10.883916 40 H 10.010642 10.772800 10.622220 9.713274 8.898231 41 H 7.581710 8.418043 8.358428 7.471139 6.548279 42 H 4.046815 4.993551 5.080273 4.178168 2.941446 43 H 4.386226 5.611719 6.095230 5.467745 4.175915 21 22 23 24 25 21 C 0.000000 22 C 1.380834 0.000000 23 C 3.789277 2.423596 0.000000 24 C 3.522986 2.222104 1.406403 0.000000 25 C 4.800349 3.603183 2.553481 1.469181 0.000000 26 C 6.013471 4.724402 3.018531 2.505744 1.402000 27 C 7.213529 5.983495 4.403317 3.775117 2.421587 28 C 7.409131 6.328181 5.213436 4.260629 2.791671 29 C 6.470914 5.550029 4.968814 3.755114 2.422205 30 C 5.104743 4.165630 3.793546 2.476284 1.402947 31 C 8.789156 7.742402 6.617734 5.690403 4.221467 32 H 6.511121 7.732810 9.799174 9.935429 11.271428 33 H 4.622376 5.256547 6.611723 7.215734 8.663964 34 H 3.903221 4.657483 6.333865 6.673755 8.051365 35 H 6.078595 7.199729 9.345624 9.099379 10.168693 36 H 1.084736 2.090472 4.457925 3.863609 4.920843 37 H 4.838237 3.488231 1.082315 2.239079 2.936878 38 H 6.192278 4.836340 2.714490 2.745079 2.168209 39 H 8.148033 6.872673 5.059810 4.653289 3.406605 40 H 6.957609 6.196039 5.915503 4.625182 3.407876 41 H 4.479523 3.779923 4.067562 2.667073 2.150962 42 H 2.683264 3.843232 6.015477 5.831557 7.024078 43 H 2.806731 3.482451 5.160897 5.363814 6.682968 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410270 1.401783 0.000000 29 C 2.795716 2.432957 1.402684 0.000000 30 C 2.421264 2.794420 2.409362 1.385621 0.000000 31 C 3.716330 2.449705 1.429797 2.451316 3.716008 32 H 12.407233 13.653558 13.866317 12.866987 11.541411 33 H 9.507303 10.863468 11.428336 10.746084 9.374693 34 H 9.076244 10.361758 10.725381 9.882040 8.528199 35 H 11.447409 12.495077 12.398241 11.233943 10.063680 36 H 6.242324 7.316013 7.307272 6.222310 4.923396 37 H 2.881815 4.213542 5.257393 5.298069 4.309886 38 H 1.084861 2.131349 3.386702 3.880445 3.411868 39 H 2.149942 1.084821 2.159228 3.414644 3.879213 40 H 3.880692 3.414490 2.159900 1.085003 2.149907 41 H 3.400307 3.878943 3.396843 2.147324 1.084598 42 H 8.192857 9.348095 9.486819 8.503999 7.220885 43 H 7.648011 8.909096 9.306059 8.538356 7.215956 31 32 33 34 35 31 C 0.000000 32 H 15.222638 0.000000 33 H 12.848766 4.165266 0.000000 34 H 12.115685 4.939632 3.523076 0.000000 35 H 13.621150 5.502468 6.989987 4.269144 0.000000 36 H 8.624662 6.676381 5.406265 4.532108 5.892293 37 H 6.588622 10.655051 7.233070 7.091482 10.285660 38 H 4.579002 12.409855 9.226400 8.999399 11.728169 39 H 2.671579 14.539880 11.578023 11.186893 13.480619 40 H 2.673429 13.209973 11.383678 10.389937 11.345767 41 H 4.595581 10.794344 8.952476 7.955455 9.168051 42 H 10.810561 4.594050 3.830900 4.508059 6.113900 43 H 10.682791 5.155749 2.775705 4.419786 7.172167 36 37 38 39 40 36 H 0.000000 37 H 5.537697 0.000000 38 H 6.592353 2.217098 0.000000 39 H 8.315483 4.659688 2.455780 0.000000 40 H 6.552931 6.323328 4.965379 4.308435 0.000000 41 H 4.121977 4.793737 4.305636 4.963753 2.482467 42 H 2.687622 6.986838 8.338055 10.263595 8.870715 43 H 3.385382 5.981798 7.569175 9.708766 9.101629 41 42 43 41 H 0.000000 42 H 6.521210 0.000000 43 H 6.745786 1.784388 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401097 0.0577762 0.0549485 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1351103091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0903465596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.01D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.02D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2689 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3196 1059. Restarting incremental Fock formation. Error on total polarization charges = 0.02372 SCF Done: E(RAPFD) = -1753.98729206 A.U. after 22 cycles NFock= 22 Conv=0.28D-08 -V/T= 2.0034 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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.12226191D+03 **** Warning!!: The smallest alpha delta epsilon is 0.35939729D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2689 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3196 1059. 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 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 8 was old state 9 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 116 NMult 100 NNew 16 *********************************************************************** 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 -0.2537 1.3627 -2.5058 8.2005 0.1813 2 0.0877 -0.3385 0.8864 0.9079 0.0315 3 -0.2069 0.3024 -1.0044 1.1430 0.0556 4 0.5452 0.1360 -1.8068 3.5804 0.2153 5 0.0624 0.1500 -0.1112 0.0388 0.0026 6 -0.0483 0.2842 0.2435 0.1424 0.0095 7 0.1061 0.0535 -0.4936 0.2578 0.0183 8 -0.0442 -0.0500 0.2495 0.0667 0.0053 9 0.0390 -0.0619 -0.0281 0.0061 0.0005 10 -0.3326 -0.0910 0.7692 0.7106 0.0589 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0085 -0.0455 0.0833 0.0091 0.1824 2 -0.0047 0.0177 -0.0458 0.0024 0.0313 3 0.0149 -0.0220 0.0733 0.0061 0.0555 4 -0.0492 -0.0124 0.1629 0.0291 0.2150 5 -0.0064 -0.0150 0.0111 0.0004 0.0026 6 0.0050 -0.0287 -0.0245 0.0015 0.0096 7 -0.0113 -0.0058 0.0528 0.0029 0.0184 8 0.0047 0.0060 -0.0298 0.0009 0.0053 9 -0.0042 0.0074 0.0035 0.0001 0.0005 10 0.0421 0.0113 -0.0956 0.0110 0.0592 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.6470 -0.4461 -0.3207 2 -0.7146 0.1482 0.1730 3 1.4510 -0.2693 -0.2717 4 2.1611 -1.4100 0.5672 5 0.6644 -0.1695 0.0516 6 0.2227 0.1753 -0.1496 7 0.8934 -0.3397 0.1141 8 -0.5709 0.0584 0.5339 9 0.0599 -0.0687 0.0018 10 -1.4732 0.9190 -0.7796 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0648 -1.4715 2.0532 -0.0141 0.2724 0.8470 2 -0.0396 0.5283 -1.1065 0.0096 -0.1381 -0.5153 3 0.1130 -0.6317 1.8748 0.1733 0.2488 0.8589 4 -0.4593 -0.2351 5.2693 -0.7685 -0.1534 2.2481 5 -0.1923 -0.4092 -0.5419 -0.0856 0.2080 -0.1848 6 0.0411 -0.6549 -0.8935 -0.0447 0.0309 -0.8609 7 -0.0849 -0.1664 2.0011 -0.1739 -0.0558 0.6301 8 0.1089 0.1647 -0.7090 0.0390 -0.1283 -0.3810 9 -0.0395 0.2233 0.0273 -0.0077 0.0326 0.0884 10 0.5373 0.2924 -2.1270 0.6209 -0.0836 -1.1198 <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 51.0024 -47.4036 156.3157 53.3048 87.40 2 -22.4618 -11.6956 7.5721 -8.8618 93.03 3 20.4414 9.3073 45.0474 24.9320 86.22 4 -67.6525 1.7688 92.4750 8.8638 89.57 5 18.9000 -5.5144 -21.4711 -2.6951 94.78 6 2.1911 -2.2236 -1.6747 -0.5690 91.14 7 -4.9774 -6.6224 -2.2060 -4.6019 92.29 8 -47.5481 -57.3316 -3.9112 -36.2636 139.25 9 -2.2905 -1.7302 -0.4418 -1.4875 153.91 10 75.2576 70.5264 -15.5391 43.4150 83.43 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) 1 295.4241 429.9261 -568.3478 52.3341 2 44.3012 35.4660 -108.4406 -9.5578 3 212.3229 57.5742 -192.9494 25.6493 4 -833.1368 135.5969 724.7643 9.0748 5 -29.3261 17.9825 4.0595 -2.4280 6 7.6101 -35.2354 25.7631 -0.6207 7 -67.0068 12.8419 39.8298 -4.7784 8 -17.8418 2.0642 -94.2248 -36.6674 9 -1.6495 -3.0077 0.0354 -1.5406 10 -346.4685 59.1626 424.0502 45.5814 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0021 -0.0619 -0.2086 0.2727 0.1818 2 -0.0004 -0.0060 -0.0406 0.0470 0.0314 3 -0.0031 -0.0067 -0.0736 0.0833 0.0556 4 -0.0268 -0.0017 -0.2943 0.3228 0.2152 5 -0.0004 -0.0022 -0.0012 0.0039 0.0026 6 -0.0002 -0.0082 -0.0060 0.0144 0.0096 7 -0.0012 -0.0003 -0.0260 0.0276 0.0184 8 -0.0002 -0.0003 -0.0074 0.0079 0.0053 9 -0.0002 -0.0005 -0.0001 0.0007 0.0005 10 -0.0140 -0.0010 -0.0736 0.0886 0.0591 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9023 eV 1374.07 nm f=0.1813 =0.000 108 ->109 0.77510 108 <-109 -0.33999 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.95413273 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 1.4144 eV 876.61 nm f=0.0315 =0.000 107 ->109 0.69916 108 ->109 -0.10939 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9864 eV 624.16 nm f=0.0556 =0.000 105 ->109 -0.14683 106 ->109 0.68830 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4550 eV 505.03 nm f=0.2153 =0.000 104 ->109 0.11486 105 ->109 0.66771 106 ->109 0.13753 108 ->110 -0.13086 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6902 eV 460.88 nm f=0.0026 =0.000 104 ->109 0.64921 108 ->110 0.26779 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7304 eV 454.10 nm f=0.0095 =0.000 104 ->109 -0.24944 105 ->109 0.15660 108 ->110 0.63795 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9037 eV 426.99 nm f=0.0183 =0.000 103 ->109 0.70350 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2298 eV 383.87 nm f=0.0053 =0.000 99 ->109 -0.22654 100 ->109 0.60652 101 ->109 0.22913 102 ->109 0.15383 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2515 eV 381.31 nm f=0.0005 =0.000 100 ->109 -0.14165 102 ->109 0.68739 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3836 eV 366.43 nm f=0.0589 =0.000 97 ->109 -0.10948 99 ->109 0.17394 100 ->109 -0.16524 101 ->109 0.64729 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03228 -24.74575 -24.73756 -19.21572 -14.45426 Alpha occ. eigenvalues -- -14.40086 -14.38830 -14.36994 -14.35745 -10.32021 Alpha occ. eigenvalues -- -10.30996 -10.29171 -10.29115 -10.28826 -10.28098 Alpha occ. eigenvalues -- -10.27908 -10.27277 -10.26811 -10.26540 -10.26029 Alpha occ. eigenvalues -- -10.25333 -10.25305 -10.24211 -10.23978 -10.23911 Alpha occ. eigenvalues -- -10.23631 -10.23186 -10.21751 -10.20785 -10.17926 Alpha occ. eigenvalues -- -8.06400 -6.00941 -6.00575 -6.00450 -1.25519 Alpha occ. eigenvalues -- -1.24225 -1.12122 -1.10168 -1.03511 -0.94857 Alpha occ. eigenvalues -- -0.94355 -0.91673 -0.89520 -0.87906 -0.86873 Alpha occ. eigenvalues -- -0.86637 -0.83485 -0.80141 -0.79963 -0.77052 Alpha occ. eigenvalues -- -0.76167 -0.74715 -0.69744 -0.68749 -0.66071 Alpha occ. eigenvalues -- -0.65677 -0.64149 -0.63414 -0.62853 -0.61748 Alpha occ. eigenvalues -- -0.60475 -0.59038 -0.57444 -0.57084 -0.55555 Alpha occ. eigenvalues -- -0.55004 -0.53941 -0.52761 -0.51811 -0.51771 Alpha occ. eigenvalues -- -0.50227 -0.49302 -0.48828 -0.48188 -0.47872 Alpha occ. eigenvalues -- -0.47723 -0.46486 -0.46245 -0.45732 -0.45472 Alpha occ. eigenvalues -- -0.44667 -0.44406 -0.43886 -0.43373 -0.43182 Alpha occ. eigenvalues -- -0.42782 -0.41057 -0.40655 -0.39793 -0.39477 Alpha occ. eigenvalues -- -0.39125 -0.38648 -0.37834 -0.36789 -0.36297 Alpha occ. eigenvalues -- -0.35783 -0.34604 -0.34422 -0.33532 -0.33312 Alpha occ. eigenvalues -- -0.31568 -0.30888 -0.29752 -0.28942 -0.27791 Alpha occ. eigenvalues -- -0.27089 -0.25007 -0.20456 Alpha virt. eigenvalues -- -0.16862 -0.08995 -0.04335 -0.03110 -0.01692 Alpha virt. eigenvalues -- -0.01388 -0.00927 -0.00642 0.00094 0.00451 Alpha virt. eigenvalues -- 0.00778 0.01102 0.01382 0.01562 0.01965 Alpha virt. eigenvalues -- 0.02150 0.02894 0.03002 0.03437 0.03546 Alpha virt. eigenvalues -- 0.03903 0.04294 0.04607 0.04887 0.05328 Alpha virt. eigenvalues -- 0.05445 0.05761 0.06151 0.06556 0.06678 Alpha virt. eigenvalues -- 0.07058 0.07359 0.07784 0.07896 0.08062 Alpha virt. eigenvalues -- 0.08382 0.08511 0.08926 0.09137 0.09485 Alpha virt. eigenvalues -- 0.09593 0.09988 0.10519 0.10621 0.10721 Alpha virt. eigenvalues -- 0.11086 0.11142 0.11415 0.11547 0.11921 Alpha virt. eigenvalues -- 0.12254 0.12484 0.12827 0.12961 0.13065 Alpha virt. eigenvalues -- 0.13278 0.13391 0.13512 0.13716 0.13808 Alpha virt. eigenvalues -- 0.13908 0.14001 0.14340 0.14575 0.14821 Alpha virt. eigenvalues -- 0.14975 0.15209 0.15405 0.15530 0.15704 Alpha virt. eigenvalues -- 0.16091 0.16188 0.16379 0.16843 0.17003 Alpha virt. eigenvalues -- 0.17209 0.17306 0.17684 0.18139 0.18412 Alpha virt. eigenvalues -- 0.18604 0.18881 0.18989 0.19222 0.19303 Alpha virt. eigenvalues -- 0.19599 0.19855 0.20153 0.20372 0.20613 Alpha virt. eigenvalues -- 0.20825 0.21127 0.21353 0.21589 0.21718 Alpha virt. eigenvalues -- 0.22099 0.22270 0.22610 0.22767 0.23061 Alpha virt. eigenvalues -- 0.23402 0.23503 0.23701 0.23974 0.24183 Alpha virt. eigenvalues -- 0.24454 0.24552 0.24919 0.25088 0.25336 Alpha virt. eigenvalues -- 0.25469 0.25578 0.25709 0.26135 0.26298 Alpha virt. eigenvalues -- 0.26487 0.26682 0.26899 0.27138 0.27441 Alpha virt. eigenvalues -- 0.27629 0.27762 0.28083 0.28466 0.28590 Alpha virt. eigenvalues -- 0.28673 0.28770 0.29282 0.29618 0.29750 Alpha virt. eigenvalues -- 0.30049 0.30098 0.30506 0.30681 0.30818 Alpha virt. eigenvalues -- 0.31154 0.31516 0.31783 0.31950 0.32356 Alpha virt. eigenvalues -- 0.32562 0.32731 0.33236 0.33598 0.33906 Alpha virt. eigenvalues -- 0.34167 0.34506 0.34880 0.35132 0.35595 Alpha virt. eigenvalues -- 0.35872 0.36098 0.36212 0.36471 0.36789 Alpha virt. eigenvalues -- 0.37153 0.37389 0.37675 0.38238 0.38572 Alpha virt. eigenvalues -- 0.38709 0.38876 0.39225 0.39707 0.40133 Alpha virt. eigenvalues -- 0.40689 0.41163 0.41381 0.41608 0.41922 Alpha virt. eigenvalues -- 0.41955 0.42688 0.43014 0.43336 0.43508 Alpha virt. eigenvalues -- 0.43871 0.44005 0.44606 0.44759 0.45050 Alpha virt. eigenvalues -- 0.45501 0.45627 0.46066 0.46515 0.47030 Alpha virt. eigenvalues -- 0.47474 0.47719 0.48043 0.48456 0.48760 Alpha virt. eigenvalues -- 0.49193 0.49500 0.49812 0.50356 0.50834 Alpha virt. eigenvalues -- 0.50865 0.51552 0.51731 0.52008 0.52457 Alpha virt. eigenvalues -- 0.52683 0.53409 0.53652 0.53763 0.54183 Alpha virt. eigenvalues -- 0.54337 0.55019 0.55322 0.55660 0.56633 Alpha virt. eigenvalues -- 0.56839 0.57431 0.57819 0.57941 0.58225 Alpha virt. eigenvalues -- 0.58352 0.59008 0.59260 0.59345 0.59601 Alpha virt. eigenvalues -- 0.60087 0.60502 0.60589 0.60785 0.61315 Alpha virt. eigenvalues -- 0.62132 0.62202 0.62508 0.62830 0.63030 Alpha virt. eigenvalues -- 0.63378 0.64258 0.64525 0.64790 0.65079 Alpha virt. eigenvalues -- 0.65305 0.65665 0.66105 0.66630 0.66974 Alpha virt. eigenvalues -- 0.67300 0.67819 0.67977 0.68220 0.68649 Alpha virt. eigenvalues -- 0.68691 0.69287 0.69496 0.69921 0.70281 Alpha virt. eigenvalues -- 0.70781 0.70989 0.71452 0.71749 0.72252 Alpha virt. eigenvalues -- 0.72546 0.72740 0.73114 0.73513 0.73563 Alpha virt. eigenvalues -- 0.74138 0.74373 0.74791 0.75007 0.75423 Alpha virt. eigenvalues -- 0.75502 0.75805 0.75884 0.76238 0.76773 Alpha virt. eigenvalues -- 0.77204 0.77710 0.77892 0.78015 0.78407 Alpha virt. eigenvalues -- 0.78786 0.79134 0.79527 0.80016 0.80139 Alpha virt. eigenvalues -- 0.80732 0.80902 0.81365 0.81743 0.82254 Alpha virt. eigenvalues -- 0.82650 0.83129 0.83340 0.83449 0.83908 Alpha virt. eigenvalues -- 0.84335 0.84969 0.85328 0.86049 0.86178 Alpha virt. eigenvalues -- 0.86338 0.86947 0.87147 0.87433 0.88060 Alpha virt. eigenvalues -- 0.88239 0.88627 0.88829 0.88985 0.89550 Alpha virt. eigenvalues -- 0.89617 0.89922 0.90497 0.90715 0.90873 Alpha virt. eigenvalues -- 0.91259 0.91374 0.91739 0.92313 0.92738 Alpha virt. eigenvalues -- 0.93328 0.93474 0.94314 0.94589 0.94662 Alpha virt. eigenvalues -- 0.94887 0.95638 0.95880 0.95973 0.96328 Alpha virt. eigenvalues -- 0.96411 0.97232 0.97332 0.97381 0.98262 Alpha virt. eigenvalues -- 0.99092 0.99269 1.00326 1.00428 1.00822 Alpha virt. eigenvalues -- 1.01303 1.01770 1.01859 1.02432 1.02696 Alpha virt. eigenvalues -- 1.03242 1.03595 1.04808 1.04940 1.05641 Alpha virt. eigenvalues -- 1.05915 1.06141 1.06820 1.06972 1.07834 Alpha virt. eigenvalues -- 1.08589 1.09286 1.09684 1.09829 1.10101 Alpha virt. eigenvalues -- 1.10676 1.11039 1.11955 1.12371 1.12883 Alpha virt. eigenvalues -- 1.13443 1.13970 1.14361 1.15141 1.15392 Alpha virt. eigenvalues -- 1.16579 1.17020 1.17601 1.18199 1.18457 Alpha virt. eigenvalues -- 1.19040 1.19685 1.20039 1.20902 1.21646 Alpha virt. eigenvalues -- 1.21901 1.22436 1.23303 1.23359 1.23975 Alpha virt. eigenvalues -- 1.24096 1.25070 1.25563 1.25787 1.27437 Alpha virt. eigenvalues -- 1.27796 1.28454 1.28609 1.29077 1.29713 Alpha virt. eigenvalues -- 1.30172 1.31196 1.31627 1.32205 1.32554 Alpha virt. eigenvalues -- 1.33078 1.33449 1.33930 1.34616 1.35525 Alpha virt. eigenvalues -- 1.36235 1.36734 1.37766 1.39527 1.39841 Alpha virt. eigenvalues -- 1.40749 1.40882 1.41621 1.41894 1.42678 Alpha virt. eigenvalues -- 1.42860 1.43530 1.44079 1.44453 1.45030 Alpha virt. eigenvalues -- 1.45457 1.45914 1.46111 1.46763 1.47381 Alpha virt. eigenvalues -- 1.47620 1.49188 1.49795 1.50727 1.51329 Alpha virt. eigenvalues -- 1.51704 1.52461 1.53250 1.53645 1.54508 Alpha virt. eigenvalues -- 1.55187 1.55751 1.55846 1.56255 1.56922 Alpha virt. eigenvalues -- 1.57750 1.58512 1.59790 1.60334 1.61564 Alpha virt. eigenvalues -- 1.62355 1.63036 1.63415 1.64404 1.65804 Alpha virt. eigenvalues -- 1.66829 1.67724 1.68190 1.69083 1.69446 Alpha virt. eigenvalues -- 1.70371 1.70902 1.72358 1.73042 1.73523 Alpha virt. eigenvalues -- 1.74210 1.74821 1.75460 1.76697 1.77144 Alpha virt. eigenvalues -- 1.78255 1.79256 1.79596 1.80450 1.80986 Alpha virt. eigenvalues -- 1.81612 1.82411 1.84256 1.84488 1.85794 Alpha virt. eigenvalues -- 1.87138 1.87287 1.88066 1.88700 1.89003 Alpha virt. eigenvalues -- 1.90873 1.93003 1.95861 1.96672 1.96793 Alpha virt. eigenvalues -- 1.97236 1.97999 1.98269 1.99781 1.99924 Alpha virt. eigenvalues -- 2.01567 2.02989 2.04032 2.04397 2.04833 Alpha virt. eigenvalues -- 2.05292 2.06234 2.06386 2.07507 2.07975 Alpha virt. eigenvalues -- 2.09145 2.09978 2.11072 2.12697 2.13198 Alpha virt. eigenvalues -- 2.14074 2.14712 2.15331 2.15788 2.17163 Alpha virt. eigenvalues -- 2.19120 2.20862 2.23060 2.24030 2.24938 Alpha virt. eigenvalues -- 2.25901 2.26664 2.29054 2.30017 2.30146 Alpha virt. eigenvalues -- 2.30468 2.32780 2.33385 2.36045 2.36906 Alpha virt. eigenvalues -- 2.38213 2.39947 2.42010 2.43686 2.43955 Alpha virt. eigenvalues -- 2.45091 2.46230 2.47252 2.47627 2.50785 Alpha virt. eigenvalues -- 2.51385 2.53005 2.53589 2.55066 2.55538 Alpha virt. eigenvalues -- 2.56379 2.58002 2.59846 2.60769 2.63040 Alpha virt. eigenvalues -- 2.65675 2.65821 2.67186 2.68637 2.70593 Alpha virt. eigenvalues -- 2.71577 2.73423 2.73769 2.75952 2.77555 Alpha virt. eigenvalues -- 2.79633 2.79753 2.82354 2.82971 2.83426 Alpha virt. eigenvalues -- 2.83969 2.85666 2.87697 2.88274 2.89414 Alpha virt. eigenvalues -- 2.90527 2.90743 2.91105 2.92004 2.92410 Alpha virt. eigenvalues -- 2.93474 2.94455 2.94934 2.95600 2.95795 Alpha virt. eigenvalues -- 2.97567 2.99119 2.99576 2.99885 3.01774 Alpha virt. eigenvalues -- 3.03031 3.03761 3.05223 3.06642 3.07522 Alpha virt. eigenvalues -- 3.07897 3.08769 3.09414 3.13019 3.13536 Alpha virt. eigenvalues -- 3.14471 3.15095 3.15417 3.15592 3.16177 Alpha virt. eigenvalues -- 3.17018 3.17656 3.18215 3.21941 3.22144 Alpha virt. eigenvalues -- 3.22953 3.23788 3.24300 3.25149 3.26051 Alpha virt. eigenvalues -- 3.26482 3.28263 3.28821 3.28858 3.30080 Alpha virt. eigenvalues -- 3.30324 3.32156 3.32982 3.33173 3.33409 Alpha virt. eigenvalues -- 3.34657 3.36006 3.36480 3.37280 3.38664 Alpha virt. eigenvalues -- 3.39801 3.40044 3.40563 3.41269 3.42002 Alpha virt. eigenvalues -- 3.42314 3.42998 3.43562 3.43610 3.44028 Alpha virt. eigenvalues -- 3.44410 3.44924 3.45499 3.46507 3.46951 Alpha virt. eigenvalues -- 3.47533 3.48082 3.48322 3.48882 3.49218 Alpha virt. eigenvalues -- 3.49760 3.50930 3.52111 3.52916 3.53187 Alpha virt. eigenvalues -- 3.54093 3.54778 3.55206 3.55908 3.56509 Alpha virt. eigenvalues -- 3.56625 3.57706 3.57869 3.59352 3.59757 Alpha virt. eigenvalues -- 3.60035 3.60525 3.60859 3.61068 3.62241 Alpha virt. eigenvalues -- 3.62607 3.63320 3.64120 3.65024 3.65413 Alpha virt. eigenvalues -- 3.65578 3.65969 3.66733 3.66838 3.67306 Alpha virt. eigenvalues -- 3.68217 3.69385 3.69908 3.71096 3.72104 Alpha virt. eigenvalues -- 3.72591 3.72947 3.73294 3.74292 3.75435 Alpha virt. eigenvalues -- 3.76478 3.76890 3.77496 3.78071 3.79152 Alpha virt. eigenvalues -- 3.80195 3.82816 3.82961 3.83820 3.84318 Alpha virt. eigenvalues -- 3.85362 3.86545 3.86988 3.87734 3.88564 Alpha virt. eigenvalues -- 3.89081 3.90176 3.91740 3.91831 3.92529 Alpha virt. eigenvalues -- 3.93523 3.94851 3.96771 3.98630 3.99626 Alpha virt. eigenvalues -- 4.00248 4.00594 4.01495 4.02216 4.02742 Alpha virt. eigenvalues -- 4.03542 4.04038 4.06174 4.07083 4.07350 Alpha virt. eigenvalues -- 4.08043 4.08307 4.08643 4.10907 4.12264 Alpha virt. eigenvalues -- 4.13155 4.14077 4.14475 4.16068 4.17874 Alpha virt. eigenvalues -- 4.18245 4.20712 4.21888 4.24632 4.26518 Alpha virt. eigenvalues -- 4.31271 4.32276 4.39769 4.41516 4.46585 Alpha virt. eigenvalues -- 4.50167 4.53157 4.53925 4.56021 4.63811 Alpha virt. eigenvalues -- 4.65105 4.66352 4.67952 4.75177 4.78745 Alpha virt. eigenvalues -- 4.79858 4.80266 4.81803 4.83389 4.86549 Alpha virt. eigenvalues -- 4.87853 4.97020 4.98700 4.99729 5.01444 Alpha virt. eigenvalues -- 5.03558 5.04129 5.07151 5.08936 5.11128 Alpha virt. eigenvalues -- 5.12130 5.13705 5.15844 5.17442 5.18979 Alpha virt. eigenvalues -- 5.19178 5.23531 5.28175 5.28898 5.29531 Alpha virt. eigenvalues -- 5.32484 5.35404 5.39227 5.42445 5.48717 Alpha virt. eigenvalues -- 5.54906 5.56051 5.60702 5.62341 5.66562 Alpha virt. eigenvalues -- 5.75621 5.80808 5.91043 5.94985 6.40136 Alpha virt. eigenvalues -- 6.49598 6.53702 6.63337 6.80034 6.84015 Alpha virt. eigenvalues -- 6.96418 7.03374 7.15395 7.21566 7.43621 Alpha virt. eigenvalues -- 8.20165 8.26443 8.27485 8.29054 8.32770 Alpha virt. eigenvalues -- 8.34572 8.35364 8.35916 8.36803 8.40155 Alpha virt. eigenvalues -- 8.41399 8.43603 8.44039 8.46196 8.49634 Alpha virt. eigenvalues -- 8.51549 8.52455 8.53976 8.55512 8.56911 Alpha virt. eigenvalues -- 8.57422 8.57728 8.59583 8.66283 8.67978 Alpha virt. eigenvalues -- 8.70413 8.70784 8.72636 8.76113 8.77175 Alpha virt. eigenvalues -- 8.77700 8.77959 8.78583 8.79785 8.81637 Alpha virt. eigenvalues -- 8.86222 8.88310 8.89931 8.94920 8.99185 Alpha virt. eigenvalues -- 9.10681 9.17251 9.21693 9.23577 9.27938 Alpha virt. eigenvalues -- 9.30339 9.52358 9.59469 9.77280 9.79633 Alpha virt. eigenvalues -- 17.34123 17.75699 17.86249 23.76477 23.78357 Alpha virt. eigenvalues -- 23.89164 23.97909 24.00487 24.03554 24.10356 Alpha virt. eigenvalues -- 24.10591 24.11554 24.11984 24.13036 24.15334 Alpha virt. eigenvalues -- 24.16542 24.18364 24.23057 24.23667 24.25616 Alpha virt. eigenvalues -- 24.27121 24.28258 24.31349 24.32047 35.69532 Alpha virt. eigenvalues -- 35.69766 35.79403 35.81794 35.94715 50.18662 Alpha virt. eigenvalues -- 66.97523 67.01326 189.54446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.020267 0.000049 -0.002706 -0.039295 -0.043489 0.001081 2 F 0.000049 9.341320 0.000219 0.000889 0.000611 -0.000125 3 F -0.002706 0.000219 9.251703 -0.005123 0.000357 0.000113 4 O -0.039295 0.000889 -0.005123 8.356604 0.068007 0.000803 5 H -0.043489 0.000611 0.000357 0.068007 0.637780 -0.002261 6 N 0.001081 -0.000125 0.000113 0.000803 -0.002261 7.006377 7 N -0.000777 -0.001252 -0.008896 0.015639 0.004730 -0.028211 8 N 0.023278 0.001289 -0.007355 0.025865 -0.050241 0.076553 9 N -0.068977 -0.000010 -0.002698 0.007096 0.010024 -0.000007 10 N 0.000028 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000383 -0.004123 -0.000549 -0.000060 -0.001963 0.222465 12 C -0.007197 -0.002279 0.000773 -0.011256 0.032983 0.207337 13 C -0.145737 -0.001245 0.067813 -0.141670 0.011185 -0.004601 14 C -0.788555 0.019680 -0.232006 0.413515 -0.235179 0.018612 15 C -0.167634 -0.016961 -0.351326 -0.167478 0.197890 -0.029603 16 C -0.089544 -0.159156 -0.012094 0.029181 -0.014861 0.008294 17 C -0.023496 0.509682 -0.046537 0.151927 -0.121818 0.010291 18 C -0.016490 -0.313384 0.088761 0.007543 0.043901 -0.006641 19 C 0.060825 0.039655 -0.252161 0.031782 -0.032823 0.004074 20 C 0.180963 -0.072741 0.671641 -0.022646 0.063872 0.022661 21 C -0.135911 0.006042 0.043846 -0.001678 -0.055423 0.017066 22 C -0.352556 0.000890 0.087048 -0.274961 0.085321 0.005245 23 C -3.264516 -0.000037 0.001022 0.086671 0.048462 -0.000337 24 C 2.367451 0.000016 -0.000909 -0.102775 0.070831 -0.000008 25 C 0.365165 -0.000001 -0.000564 -0.006059 0.003026 -0.000001 26 C -0.321656 -0.000000 0.000082 -0.001737 0.004557 -0.000005 27 C -0.116808 0.000000 0.000005 0.000011 -0.000015 -0.000000 28 C -0.022745 -0.000000 -0.000004 -0.000063 0.000202 0.000000 29 C 0.017061 0.000000 0.000000 0.000275 -0.000169 0.000000 30 C 0.353250 0.000000 0.000266 -0.000960 -0.002146 0.000009 31 C -0.010760 -0.000000 -0.000000 0.000000 0.000017 -0.000000 32 H 0.000156 0.000408 0.000211 -0.000265 -0.000342 -0.021720 33 H -0.000744 -0.000031 0.000150 -0.001864 -0.005876 -0.003689 34 H 0.033291 -0.029032 -0.002823 0.005066 -0.035733 0.001735 35 H -0.000055 -0.009708 -0.002753 -0.000497 0.000061 0.000330 36 H 0.068624 -0.000258 0.028437 0.017216 -0.000788 -0.000200 37 H -0.238020 0.000000 -0.000004 0.003183 0.002271 0.000001 38 H 0.014069 -0.000000 0.000005 -0.000240 -0.000143 -0.000000 39 H -0.000132 0.000000 -0.000000 0.000004 0.000003 0.000000 40 H -0.000556 -0.000000 0.000001 0.000006 -0.000006 -0.000000 41 H 0.008641 0.000001 0.000059 -0.000383 -0.000056 0.000003 42 H 0.014213 0.000150 -0.021168 0.015419 -0.003675 -0.000646 43 H -0.028304 -0.000134 0.004302 -0.002864 -0.004903 -0.000619 7 8 9 10 11 12 1 S -0.000777 0.023278 -0.068977 0.000028 0.000383 -0.007197 2 F -0.001252 0.001289 -0.000010 0.000000 -0.004123 -0.002279 3 F -0.008896 -0.007355 -0.002698 0.000000 -0.000549 0.000773 4 O 0.015639 0.025865 0.007096 0.000000 -0.000060 -0.011256 5 H 0.004730 -0.050241 0.010024 -0.000000 -0.001963 0.032983 6 N -0.028211 0.076553 -0.000007 -0.000000 0.222465 0.207337 7 N 7.215379 -0.020023 0.000395 -0.000000 0.268318 -0.099736 8 N -0.020023 6.803851 -0.001575 0.000000 -0.104127 0.325339 9 N 0.000395 -0.001575 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1.586642 0.284283 0.118578 -0.525479 0.121531 -0.308340 25 C 7.315411 0.887420 -0.998118 -0.196687 -0.797707 0.561455 26 C 0.887420 8.862813 -0.368692 0.811487 -1.165074 0.073031 27 C -0.998118 -0.368692 8.339873 -0.383844 -0.653010 -0.758021 28 C -0.196687 0.811487 -0.383844 9.248119 0.011244 0.501865 29 C -0.797707 -1.165074 -0.653010 0.011244 8.490586 -0.879542 30 C 0.561455 0.073031 -0.758021 0.501865 -0.879542 7.799600 31 C -1.151706 -0.608566 0.712820 -4.796072 -0.053692 -0.107203 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000005 33 H -0.000139 -0.000008 -0.000002 -0.000001 -0.000001 -0.000073 34 H -0.000116 -0.000691 -0.000076 0.000010 0.000039 0.000979 35 H -0.000011 -0.000006 -0.000000 0.000000 0.000001 0.000003 36 H 0.044216 0.014851 0.001600 0.002914 -0.024002 -0.000713 37 H -0.050131 -0.055423 -0.023455 -0.000732 0.031944 -0.022610 38 H -0.119029 0.604673 0.045156 0.073372 -0.086365 0.042980 39 H 0.066507 -0.052871 0.387018 -0.089374 0.050054 -0.031331 40 H 0.025912 -0.017225 0.048780 -0.067373 0.419834 -0.083252 41 H -0.106992 0.011478 -0.023166 0.023460 0.016958 0.460001 42 H -0.001865 -0.000504 -0.000231 0.000077 0.000604 0.002414 43 H -0.000140 0.002599 0.000712 -0.000137 -0.000457 -0.004722 31 32 33 34 35 36 1 S -0.010760 0.000156 -0.000744 0.033291 -0.000055 0.068624 2 F -0.000000 0.000408 -0.000031 -0.029032 -0.009708 -0.000258 3 F -0.000000 0.000211 0.000150 -0.002823 -0.002753 0.028437 4 O 0.000000 -0.000265 -0.001864 0.005066 -0.000497 0.017216 5 H 0.000017 -0.000342 -0.005876 -0.035733 0.000061 -0.000788 6 N -0.000000 -0.021720 -0.003689 0.001735 0.000330 -0.000200 7 N -0.000000 -0.064522 -0.005648 -0.001499 0.000711 -0.010781 8 N -0.000000 0.034551 -0.046910 0.039712 -0.001803 -0.010395 9 N -0.004055 -0.000010 0.000109 -0.001131 0.000008 -0.067821 10 N -0.329903 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.000000 0.390229 -0.028362 -0.004680 -0.000670 0.000520 12 C 0.000000 -0.019389 0.403453 -0.000636 0.000404 -0.002395 13 C 0.000074 0.039401 0.086683 -0.094891 -0.002114 0.191919 14 C -0.000615 -0.017375 -0.017990 -0.142618 0.008794 -0.339936 15 C -0.000108 0.006105 -0.029872 -0.114730 -0.021341 -0.134729 16 C 0.000033 -0.008158 0.008624 0.436914 -0.004841 -0.026696 17 C 0.000002 0.009107 0.023042 -0.069415 -0.143484 0.030685 18 C 0.000001 -0.005936 0.000990 -0.061718 0.434188 0.009074 19 C -0.000017 -0.000998 -0.009009 0.071072 -0.082399 0.059558 20 C -0.000023 -0.006336 -0.012800 0.091802 0.083186 0.108559 21 C -0.000251 0.000546 -0.008363 0.071211 0.000448 0.146141 22 C 0.004233 0.000217 0.001764 0.032231 0.000338 0.040852 23 C 0.014890 0.000037 -0.000129 -0.012061 -0.000020 -0.061888 24 C 0.088058 0.000116 -0.000832 0.000628 -0.000148 0.000346 25 C -1.151706 0.000006 -0.000139 -0.000116 -0.000011 0.044216 26 C -0.608566 0.000003 -0.000008 -0.000691 -0.000006 0.014851 27 C 0.712820 0.000000 -0.000002 -0.000076 -0.000000 0.001600 28 C -4.796072 -0.000000 -0.000001 0.000010 0.000000 0.002914 29 C -0.053692 -0.000001 -0.000001 0.000039 0.000001 -0.024002 30 C -0.107203 -0.000005 -0.000073 0.000979 0.000003 -0.000713 31 C 13.118539 -0.000000 0.000000 -0.000000 0.000000 -0.000006 32 H -0.000000 0.667864 0.003659 -0.000415 -0.000446 0.000725 33 H 0.000000 0.003659 0.645677 -0.000615 0.000020 0.000261 34 H -0.000000 -0.000415 -0.000615 0.792563 0.002728 -0.005198 35 H 0.000000 -0.000446 0.000020 0.002728 0.683377 -0.000390 36 H -0.000006 0.000725 0.000261 -0.005198 -0.000390 0.905429 37 H 0.003022 -0.000001 0.000157 -0.000204 -0.000001 -0.003350 38 H 0.015895 0.000000 -0.000006 -0.000028 -0.000000 0.001408 39 H -0.056768 -0.000000 -0.000000 0.000000 0.000000 -0.000106 40 H -0.026589 0.000000 0.000000 -0.000003 -0.000000 0.000252 41 H 0.013194 -0.000002 -0.000025 0.000212 0.000004 -0.009755 42 H 0.000013 -0.002747 0.008750 0.006873 0.000191 -0.041612 43 H -0.000002 0.000587 -0.013502 -0.006236 0.000007 0.002680 37 38 39 40 41 42 1 S -0.238020 0.014069 -0.000132 -0.000556 0.008641 0.014213 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000150 3 F -0.000004 0.000005 -0.000000 0.000001 0.000059 -0.021168 4 O 0.003183 -0.000240 0.000004 0.000006 -0.000383 0.015419 5 H 0.002271 -0.000143 0.000003 -0.000006 -0.000056 -0.003675 6 N 0.000001 -0.000000 0.000000 -0.000000 0.000003 -0.000646 7 N 0.000064 -0.000006 0.000000 -0.000000 0.000046 0.023283 8 N 0.000157 -0.000029 0.000000 -0.000001 0.000098 0.023071 9 N 0.012639 0.003556 -0.000227 0.001289 -0.028238 0.001398 10 N 0.000006 -0.000101 -0.004649 -0.004371 -0.000288 -0.000000 11 C -0.000030 0.000002 -0.000000 0.000000 0.000000 -0.001216 12 C -0.000018 -0.000016 0.000000 0.000001 -0.000027 0.000757 13 C -0.003546 0.001516 -0.000044 0.000108 -0.004729 0.101158 14 C 0.036374 -0.015049 0.000666 0.001351 -0.018199 -0.129244 15 C 0.003385 -0.001441 0.000053 0.000323 -0.007085 -0.220961 16 C 0.003122 -0.000498 0.000013 0.000036 -0.000217 0.018252 17 C 0.000382 -0.000061 0.000002 0.000018 -0.000645 0.003577 18 C 0.000089 0.000004 -0.000000 -0.000014 0.000240 0.011177 19 C 0.000078 -0.000074 0.000003 -0.000070 0.001877 0.010431 20 C 0.000175 0.000044 -0.000011 -0.000360 0.007082 0.108018 21 C 0.011635 -0.002021 0.000519 0.002671 -0.025126 0.183628 22 C 0.117414 -0.122045 0.010783 0.005640 0.034357 0.114193 23 C 0.666729 -0.125048 0.017356 0.004660 -0.015705 -0.007682 24 C -0.315274 0.028111 0.015771 0.004381 0.003510 0.014997 25 C -0.050131 -0.119029 0.066507 0.025912 -0.106992 -0.001865 26 C -0.055423 0.604673 -0.052871 -0.017225 0.011478 -0.000504 27 C -0.023455 0.045156 0.387018 0.048780 -0.023166 -0.000231 28 C -0.000732 0.073372 -0.089374 -0.067373 0.023460 0.000077 29 C 0.031944 -0.086365 0.050054 0.419834 0.016958 0.000604 30 C -0.022610 0.042980 -0.031331 -0.083252 0.460001 0.002414 31 C 0.003022 0.015895 -0.056768 -0.026589 0.013194 0.000013 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000002 -0.002747 33 H 0.000157 -0.000006 -0.000000 0.000000 -0.000025 0.008750 34 H -0.000204 -0.000028 0.000000 -0.000003 0.000212 0.006873 35 H -0.000001 -0.000000 0.000000 -0.000000 0.000004 0.000191 36 H -0.003350 0.001408 -0.000106 0.000252 -0.009755 -0.041612 37 H 0.832147 -0.055620 0.003385 -0.000089 -0.002201 0.000097 38 H -0.055620 0.735706 -0.023944 0.001490 -0.001632 -0.000033 39 H 0.003385 -0.023944 0.641393 -0.000423 0.001570 0.000001 40 H -0.000089 0.001490 -0.000423 0.638425 -0.020936 -0.000015 41 H -0.002201 -0.001632 0.001570 -0.020936 0.698621 0.000512 42 H 0.000097 -0.000033 0.000001 -0.000015 0.000512 0.767954 43 H 0.000261 0.000157 -0.000006 0.000022 -0.000546 -0.054090 43 1 S -0.028304 2 F -0.000134 3 F 0.004302 4 O -0.002864 5 H -0.004903 6 N -0.000619 7 N 0.015314 8 N -0.054213 9 N -0.003570 10 N 0.000000 11 C -0.012871 12 C 0.002947 13 C 0.496783 14 C -0.002015 15 C 0.006780 16 C -0.008828 17 C 0.004033 18 C -0.005641 19 C -0.001676 20 C -0.050187 21 C 0.006648 22 C -0.036513 23 C 0.032876 24 C -0.020670 25 C -0.000140 26 C 0.002599 27 C 0.000712 28 C -0.000137 29 C -0.000457 30 C -0.004722 31 C -0.000002 32 H 0.000587 33 H -0.013502 34 H -0.006236 35 H 0.000007 36 H 0.002680 37 H 0.000261 38 H 0.000157 39 H -0.000006 40 H 0.000022 41 H -0.000546 42 H -0.054090 43 H 0.643907 Mulliken charges: 1 1 S -0.642135 2 F -0.310426 3 F -0.297138 4 O -0.454826 5 H 0.325824 6 N -0.504371 7 N -0.371617 8 N 0.372782 9 N -0.150184 10 N -0.314151 11 C 0.296381 12 C 0.399559 13 C -0.232862 14 C 1.190230 15 C 1.412944 16 C -0.123082 17 C -0.360299 18 C 0.386602 19 C -0.859504 20 C -0.703277 21 C -0.379338 22 C 0.729171 23 C 0.944701 24 C -0.562839 25 C 0.773646 26 C -0.443732 27 C -0.467872 28 C 1.195674 29 C -0.374149 30 C -0.056175 31 C -0.824453 32 H -0.005261 33 H 0.003153 34 H -0.002516 35 H 0.055891 36 H 0.064753 37 H 0.041992 38 H -0.014715 39 H 0.064790 40 H 0.066084 41 H -0.015970 42 H 0.054483 43 H 0.092232 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.642135 2 F -0.310426 3 F -0.297138 4 O -0.129002 6 N -0.504371 7 N -0.371617 8 N 0.372782 9 N -0.150184 10 N -0.314151 11 C 0.291120 12 C 0.402712 13 C -0.086147 14 C 1.190230 15 C 1.412944 16 C -0.125599 17 C -0.360299 18 C 0.442493 19 C -0.859504 20 C -0.703277 21 C -0.314585 22 C 0.729171 23 C 0.986694 24 C -0.562839 25 C 0.773646 26 C -0.458447 27 C -0.403082 28 C 1.195674 29 C -0.308065 30 C -0.072144 31 C -0.824453 Electronic spatial extent (au): = 101952.3342 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0807 Y= -13.9464 Z= 11.9877 Tot= 18.4221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.8908 YY= -395.2522 ZZ= -124.4292 XY= -13.4052 XZ= 52.0522 YZ= -18.0659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.2999 YY= -161.0615 ZZ= 109.7616 XY= -13.4052 XZ= 52.0522 YZ= -18.0659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.6388 YYY= -6732.8065 ZZZ= -4700.0519 XYY= -665.1157 XXY= -1430.9739 XXZ= -1134.2907 XZZ= 200.5501 YZZ= -2050.4300 YYZ= -2102.2307 XYZ= 241.7261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7573.0887 YYYY= -94505.8858 ZZZZ= -108586.4116 XXXY= -8529.9370 XXXZ= -5449.4391 YYYX= -12290.9729 YYYZ= -40346.4469 ZZZX= 291.5309 ZZZY= -49967.6695 XXYY= -12896.7285 XXZZ= -12317.8637 YYZZ= -35113.3970 XXYZ= -9032.5663 YYXZ= -1087.6346 ZZXY= 580.0554 N-N= 2.815090346560D+03 E-N=-9.741029495801D+03 KE= 1.747984723832D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C21H 13F2N5O1S1\JACOL\28-Jun-2023\0\\# APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_APFD_dmso_UV\ \0,1\S,0,2.180441,5.338168,7.760458\F,0,-0.0635,7.39793,1.230976\F,0,2 .938319,10.139871,4.857246\O,0,2.663964,5.910689,5.075116\H,0,1.715996 ,5.731226,5.008321\N,0,4.86771,6.189833,1.583763\N,0,4.824662,8.209076 ,2.604183\N,0,4.672596,7.215069,3.507201\N,0,1.848554,7.718614,8.77753 3\N,0,-0.02927,9.145148,16.00073\C,0,4.941009,7.542511,1.470456\C,0,4. 689792,6.023167,2.881701\C,0,4.373706,7.50623,4.884245\C,0,2.863076,7. 304257,5.167258\C,0,2.032187,8.087059,4.104001\C,0,1.298474,7.379737,3 .148425\C,0,0.638302,8.089918,2.154555\C,0,0.642914,9.487186,2.119256\ C,0,1.402614,10.182103,3.046656\C,0,2.093676,9.476887,3.996336\C,0,2.4 96987,7.835108,6.495643\C,0,2.162853,7.110114,7.622337\C,0,1.773275,5. 494605,9.386474\C,0,1.638108,6.84237,9.764929\C,0,1.282702,7.313252,11 .110459\C,0,1.203808,6.432587,12.198489\C,0,0.865463,6.899594,13.45968 9\C,0,0.602393,8.263862,13.645601\C,0,0.681063,9.15446,12.564783\C,0,1 .01975,8.676974,11.308899\C,0,0.254086,8.749669,14.944444\H,0,5.092426 ,8.051179,0.528089\H,0,4.57051,5.088874,3.409373\H,0,1.273322,6.296726 ,3.123528\H,0,0.011994,9.984564,1.381548\H,0,2.493635,8.913003,6.61722 7\H,0,1.635852,4.61603,10.003423\H,0,1.414744,5.375672,12.074553\H,0,0 .806944,6.216509,14.300407\H,0,0.476035,10.209188,12.715596\H,0,1.0831 93,9.355375,10.465039\H,0,4.663206,8.536911,5.07618\H,0,4.93743,6.8346 99,5.535873\\Version=ES64L-G16RevA.03\HF=-1753.9872921\RMSD=2.808e-09\ PG=C01 [X(C21H13F2N5O1S1)]\\@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 16 hours 57 minutes 31.1 seconds. Elapsed time: 0 days 4 hours 14 minutes 40.4 seconds. File lengths (MBytes): RWF= 4559 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 07:39:55 2023.