Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_n-hexane_UV.com Output=isavuconazole_2113413_B3LYP_6311Gdp_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-122195.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= 122197. 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 29-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_B3LYP_6311Gdp_n-hexane_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-h exane) ---------------------------------------------------------------------- 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=142,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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_B3LYP_6311Gdp_n-hexane_UV ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.10669 5.32788 7.71502 F -0.38895 7.45282 1.43895 F 2.94521 10.1887 4.79305 O 2.69237 5.91986 5.01968 H 1.75266 5.73353 4.90409 N 5.2802 6.05082 1.64396 N 4.9571 8.11697 2.50732 N 4.77702 7.16565 3.46516 N 1.8755 7.71186 8.75309 N -0.0437 9.16441 15.98165 C 5.25447 7.3991 1.43998 C 4.97358 5.94198 2.92309 C 4.41243 7.52822 4.81975 C 2.89644 7.32337 5.12035 C 1.99554 8.11847 4.10073 C 1.16796 7.42821 3.20595 C 0.40833 8.14592 2.29526 C 0.3881 9.54109 2.27785 C 1.23684 10.19619 3.14319 C 2.03113 9.5117 4.01221 C 2.54993 7.83072 6.46937 C 2.17782 7.11148 7.59108 C 1.6776 5.49295 9.35088 C 1.60649 6.83833 9.73673 C 1.25439 7.32119 11.08594 C 1.11013 6.43856 12.16707 C 0.77634 6.90873 13.42848 C 0.57984 8.28224 13.63226 C 0.72405 9.17353 12.55862 C 1.05896 8.69413 11.3014 C 0.23504 8.77087 14.93133 H 5.46533 7.85952 0.48696 H 4.88282 5.0291 3.48949 H 1.13801 6.34851 3.1545 H -0.32611 10.05495 1.64065 H 2.578 8.90439 6.60911 H 1.48736 4.61819 9.95324 H 1.26586 5.37505 12.03661 H 0.66962 6.22026 14.25705 H 0.57295 10.2341 12.71541 H 1.17098 9.37943 10.47194 H 4.68719 8.56903 4.96532 H 4.97349 6.90403 5.51726 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106688 5.327879 7.715016 2 9 0 -0.388954 7.452815 1.438952 3 9 0 2.945205 10.188702 4.793052 4 8 0 2.692368 5.919857 5.019682 5 1 0 1.752659 5.733526 4.904088 6 7 0 5.280197 6.050825 1.643957 7 7 0 4.957103 8.116973 2.507324 8 7 0 4.777018 7.165645 3.465159 9 7 0 1.875498 7.711864 8.753094 10 7 0 -0.043704 9.164406 15.981647 11 6 0 5.254467 7.399098 1.439980 12 6 0 4.973584 5.941984 2.923086 13 6 0 4.412433 7.528216 4.819749 14 6 0 2.896435 7.323367 5.120353 15 6 0 1.995542 8.118467 4.100727 16 6 0 1.167955 7.428205 3.205946 17 6 0 0.408333 8.145924 2.295257 18 6 0 0.388097 9.541090 2.277852 19 6 0 1.236843 10.196193 3.143194 20 6 0 2.031129 9.511696 4.012210 21 6 0 2.549931 7.830717 6.469366 22 6 0 2.177821 7.111475 7.591084 23 6 0 1.677596 5.492948 9.350878 24 6 0 1.606489 6.838325 9.736732 25 6 0 1.254390 7.321186 11.085936 26 6 0 1.110131 6.438561 12.167069 27 6 0 0.776344 6.908729 13.428478 28 6 0 0.579841 8.282238 13.632256 29 6 0 0.724052 9.173530 12.558616 30 6 0 1.058965 8.694129 11.301399 31 6 0 0.235044 8.770871 14.931325 32 1 0 5.465330 7.859523 0.486958 33 1 0 4.882820 5.029101 3.489485 34 1 0 1.138015 6.348509 3.154500 35 1 0 -0.326113 10.054946 1.640647 36 1 0 2.577995 8.904385 6.609111 37 1 0 1.487362 4.618190 9.953238 38 1 0 1.265862 5.375051 12.036609 39 1 0 0.669615 6.220260 14.257051 40 1 0 0.572946 10.234100 12.715409 41 1 0 1.170983 9.379431 10.471942 42 1 0 4.687194 8.569034 4.965324 43 1 0 4.973492 6.904031 5.517258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080435 0.000000 3 F 5.733113 5.463669 0.000000 4 O 2.821043 4.966501 4.282327 0.000000 5 H 2.862028 4.421496 4.613360 0.964953 0.000000 6 N 6.888510 5.843533 5.700089 4.255529 4.813799 7 N 6.559266 5.492072 3.682981 4.033396 4.657656 8 N 5.345029 5.556550 3.775939 2.883452 3.642558 9 N 2.610448 7.661039 4.791757 4.221011 4.329406 10 N 9.363777 14.647140 11.626152 11.754908 11.734998 11 C 7.319463 5.643677 4.935349 4.644004 5.199696 12 C 5.617723 5.765594 5.064159 3.098411 3.787107 13 C 4.305870 5.872716 3.038364 2.363348 3.209739 14 C 3.367187 4.935914 2.884380 1.421836 1.970429 15 C 4.567584 3.635101 2.380556 2.482726 2.528305 16 C 5.062045 2.355173 3.646624 2.808663 2.469312 17 C 6.340313 1.359899 4.104588 4.194602 3.799062 18 C 7.089954 2.380852 3.644782 5.093194 4.822519 19 C 6.734884 3.615768 2.374992 4.891504 4.825164 20 C 5.587558 4.088698 1.379705 3.788607 3.891987 21 C 2.830602 5.838229 2.919994 2.402760 2.735681 22 C 1.789311 6.674846 4.229325 2.880420 3.049501 23 C 1.699239 8.408941 6.665637 4.468923 4.453926 24 C 2.572738 8.556433 6.120225 4.926792 4.959475 25 C 4.007841 9.786838 7.119122 6.389909 6.401889 26 C 4.695478 10.879727 8.473912 7.338778 7.325354 27 C 6.075570 12.058303 9.488560 8.680833 8.660226 28 C 6.787726 12.259819 9.346715 9.177148 9.168007 29 C 6.337285 11.306926 8.140521 8.443707 8.454789 30 C 5.029066 10.045158 6.939037 7.058651 7.083217 31 C 8.211721 13.570953 10.589608 10.602235 10.586506 32 H 8.362686 5.945111 5.506228 5.656608 6.149376 33 H 5.064710 6.153916 5.663490 2.816563 3.506455 34 H 4.772664 2.548378 4.549491 2.465494 1.953727 35 H 8.072276 2.610693 4.545005 6.134172 5.800518 36 H 3.773135 6.135176 2.254414 3.383308 3.693593 37 H 2.428345 9.167809 7.731975 5.242743 5.177671 38 H 4.402883 10.925468 8.857796 7.181156 7.158096 39 H 6.757199 12.920659 10.511618 9.461013 9.428033 40 H 7.171283 11.654153 8.270031 9.073525 9.091954 41 H 4.989114 9.366972 6.004380 6.634034 6.680716 42 H 4.972414 6.280806 2.384854 3.316689 4.081097 43 H 3.941188 6.759406 3.927784 2.533714 3.481354 6 7 8 9 10 6 N 0.000000 7 N 2.262468 0.000000 8 N 2.193807 1.361948 0.000000 9 N 8.055486 6.976392 6.056355 0.000000 10 N 15.607936 14.410502 13.560858 7.618740 0.000000 11 C 1.363858 1.320225 2.093754 8.062065 15.577131 12 C 1.319859 2.214431 1.352711 6.835174 14.355598 13 C 3.608511 2.447572 1.448894 4.684119 12.129396 14 C 4.403069 3.421123 2.510206 3.793422 11.401822 15 C 4.593454 3.363001 3.008060 4.671644 12.099949 16 C 4.609503 3.914092 3.627873 5.599279 12.949944 17 C 5.343097 4.553803 4.627637 6.636614 13.731676 18 C 6.042881 4.791303 5.129821 6.891095 13.715770 19 C 5.981680 4.309039 4.671266 6.168529 12.943348 20 C 5.304969 3.573690 3.652824 5.073421 12.152899 21 C 5.822967 4.644803 3.798355 2.384198 9.949330 22 C 6.791026 5.880480 4.876681 1.342436 8.919151 23 C 8.525643 8.029627 6.859010 2.306534 7.772360 24 C 8.922404 8.070062 7.035057 1.342751 6.865330 25 C 10.342722 9.377417 8.396984 2.445518 5.389851 26 C 11.325885 10.532186 9.470900 3.723213 4.828309 27 C 12.644984 11.756284 10.739605 4.869536 3.504173 28 C 13.068736 11.956247 11.055901 5.080381 2.585859 29 C 12.232724 10.957349 10.156234 4.236070 3.508087 30 C 10.866096 9.636615 8.807204 2.850514 4.831331 31 C 14.470880 13.307187 12.437011 6.479439 1.155745 32 H 2.155066 2.099156 3.134473 9.013196 16.496592 33 H 2.146579 3.241159 2.139300 6.629237 14.050818 34 H 4.419053 4.258137 3.742534 5.809206 13.185653 35 H 6.889391 5.693790 6.141567 7.805384 14.371399 36 H 6.332255 4.806748 4.212286 2.551915 9.735777 37 H 9.245658 8.928730 7.707563 3.340930 7.704152 38 H 11.161486 10.580674 9.434204 4.076006 5.624722 39 H 13.430425 12.650540 11.585743 5.828600 3.485836 40 H 12.737152 11.309644 10.613989 4.874244 3.491821 41 H 10.290703 8.908628 8.185313 2.496309 5.646109 42 H 4.210048 2.513757 2.056226 4.794536 12.003968 43 H 3.978001 3.245181 2.078017 4.552010 11.823070 11 12 13 14 15 11 C 0.000000 12 C 2.098018 0.000000 13 C 3.485474 2.535420 0.000000 14 C 4.371635 3.324267 1.559030 0.000000 15 C 4.268215 3.872034 2.589740 1.575890 0.000000 16 C 4.451861 4.095324 3.625052 2.581393 1.400712 17 C 4.977375 5.108134 4.773619 3.853365 2.404102 18 C 5.382538 5.864860 5.167996 4.392023 2.816134 19 C 5.183240 5.666566 4.473624 3.862193 2.410278 20 C 4.633502 4.752586 3.202643 2.601061 1.396492 21 C 5.726738 4.692282 2.506323 1.482331 2.449612 22 C 6.883644 5.565447 3.584336 2.581824 3.637286 23 C 8.888741 7.237519 5.670342 4.767950 5.878650 24 C 9.080655 7.652877 5.703156 4.817695 5.792640 25 C 10.442756 9.075611 7.020057 6.187447 7.069520 26 C 11.539870 10.031155 8.128693 7.323249 8.286852 27 C 12.806956 11.354060 9.365635 8.584384 9.484558 28 C 13.087538 11.809661 9.639377 8.873474 9.637483 29 C 12.136611 11.015664 8.729334 7.966813 8.617757 30 C 10.794764 9.648558 7.390324 6.592466 7.284109 31 C 14.460040 13.215679 11.010846 10.268079 10.992126 32 H 1.079215 3.139027 4.471178 5.324945 5.016553 33 H 3.155230 1.078147 2.869920 3.445158 4.272490 34 H 4.581320 3.863988 3.858313 2.811933 2.182533 35 H 6.183581 6.829926 6.240583 5.473088 3.897695 36 H 6.012429 5.301080 2.908749 2.194863 2.692380 37 H 9.715971 7.957965 6.586122 5.714914 6.838280 38 H 11.501925 9.855197 8.162114 7.368127 8.428344 39 H 13.663376 12.126844 10.236313 9.468623 10.416918 40 H 12.533522 11.561897 9.187215 8.459069 8.984010 41 H 10.108061 9.124749 6.773572 5.986993 6.546931 42 H 3.757472 3.339782 1.086272 2.186901 2.862783 43 H 4.116823 2.766815 1.091290 2.155816 3.514200 16 17 18 19 20 16 C 0.000000 17 C 1.386182 0.000000 18 C 2.435943 1.395421 0.000000 19 C 2.769556 2.368339 1.377805 0.000000 20 C 2.395009 2.728869 2.389229 1.361843 0.000000 21 C 3.566761 4.702019 5.016741 4.287551 3.021996 22 C 4.511051 5.678640 6.110366 5.494056 4.311719 23 C 6.462596 7.644024 8.250937 7.800649 6.691539 24 C 6.572019 7.649898 8.026475 7.408553 6.332250 25 C 7.881191 8.869726 9.124735 8.447078 7.445754 26 C 9.015790 10.042922 10.389592 9.775795 8.763226 27 C 10.243211 11.207796 11.463704 10.807708 9.849671 28 C 10.477747 11.339116 11.425584 10.682476 9.806278 29 C 9.524476 10.319505 10.292817 9.484670 8.652391 30 C 8.194559 9.046239 9.088003 8.297237 7.399040 31 C 11.838817 12.652699 12.677817 11.916173 11.090618 32 H 5.103564 5.378214 5.640325 5.513231 5.191417 33 H 4.431288 5.582276 6.482949 6.333396 5.338449 34 H 1.081336 2.121659 3.394623 3.848970 3.396921 35 H 3.403259 2.147624 1.086358 2.172655 3.387628 36 H 3.968482 4.887948 4.894982 3.934468 2.722459 37 H 7.316020 8.500228 9.184491 8.806451 7.716080 38 H 9.066732 10.164007 10.647051 10.116179 9.060267 39 H 11.128090 12.118621 12.434162 11.817259 10.846384 40 H 9.932621 10.628600 10.462171 9.595285 8.854029 41 H 7.523429 8.304297 8.232992 7.374414 6.518089 42 H 4.096577 5.061317 5.162328 4.227615 2.975184 43 H 4.483195 5.724008 6.202715 5.516979 4.209820 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 3.811724 2.442689 0.000000 24 C 3.542683 2.237149 1.401420 0.000000 25 C 4.821905 3.620869 2.555775 1.475629 0.000000 26 C 6.039449 4.746832 3.024423 2.512513 1.403099 27 C 7.240505 6.006697 4.409480 3.784585 2.426139 28 C 7.442588 6.357671 5.226414 4.279486 2.803994 29 C 6.497380 5.571525 4.974486 3.767613 2.425123 30 C 5.130010 4.186057 3.799315 2.488368 1.403420 31 C 8.823114 7.772201 6.630771 5.709588 4.234108 32 H 6.655042 7.863580 9.925557 10.074315 11.417537 33 H 4.708621 5.336330 6.696607 7.282564 8.724977 34 H 3.895996 4.620237 6.278394 6.617036 7.991703 35 H 6.044448 7.095168 9.180106 8.923463 9.959163 36 H 1.083088 2.083011 4.468323 3.872266 4.929545 37 H 4.856619 3.503281 1.078994 2.233845 2.939978 38 H 6.218788 4.858964 2.719665 2.747113 2.165953 39 H 8.171732 6.892319 5.061180 4.657577 3.407341 40 H 6.978379 6.211692 5.917672 4.633791 3.406555 41 H 4.507841 3.802195 4.076542 2.680936 2.149492 42 H 2.715722 3.913572 6.144353 5.937376 7.127633 43 H 2.763857 3.487057 5.248879 5.398610 6.709390 26 27 28 29 30 26 C 0.000000 27 C 1.386948 0.000000 28 C 2.413944 1.402379 0.000000 29 C 2.789699 2.426668 1.402819 0.000000 30 C 2.416524 2.791414 2.414976 1.386574 0.000000 31 C 3.721096 2.453391 1.430114 2.455812 3.723050 32 H 12.546389 13.797592 14.030166 13.035768 11.707466 33 H 9.566620 10.916947 11.488008 10.803739 9.438236 34 H 9.013062 10.295595 10.669313 9.827996 8.478216 35 H 11.222593 12.250186 12.155737 11.003717 9.853953 36 H 6.255063 7.330236 7.328318 6.237480 4.936520 37 H 2.890865 4.222488 5.271055 5.302995 4.314434 38 H 1.082740 2.128167 3.386510 3.872272 3.405821 39 H 2.147029 1.082550 2.156428 3.407264 3.873951 40 H 3.872384 3.407041 2.156484 1.082694 2.146427 41 H 3.394978 3.873140 3.397185 2.143910 1.081751 42 H 8.318619 9.469759 9.595223 8.586617 7.302434 43 H 7.704687 8.955639 9.330424 8.531652 7.210011 31 32 33 34 35 31 C 0.000000 32 H 15.389158 0.000000 33 H 12.904200 4.167226 0.000000 34 H 12.057230 5.303263 3.984547 0.000000 35 H 13.364351 6.300134 7.470629 4.262992 0.000000 36 H 8.646762 6.849029 5.482893 4.532150 5.868839 37 H 6.602606 10.767587 7.312871 7.024164 10.096840 38 H 4.579690 12.538045 9.287378 8.936209 11.511378 39 H 2.673783 14.673157 11.623701 11.113167 13.223840 40 H 2.676845 13.383163 11.436114 10.335768 11.112639 41 H 4.597002 10.975037 9.025398 7.920387 8.982727 42 H 10.917122 4.600507 3.840247 4.561413 6.196342 43 H 10.703394 5.143811 2.763231 4.538955 7.283007 36 37 38 39 40 36 H 0.000000 37 H 5.544739 0.000000 38 H 6.605727 2.227630 0.000000 39 H 8.326910 4.664563 2.449541 0.000000 40 H 6.563173 6.324887 4.954923 4.300804 0.000000 41 H 4.138456 4.799851 4.300261 4.955682 2.474116 42 H 2.695036 7.122316 8.479983 10.392010 8.931030 43 H 3.306352 6.087371 7.654165 9.766006 9.070146 41 42 43 41 H 0.000000 42 H 6.583565 0.000000 43 H 6.718301 1.777311 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): 0.3078451 0.0579358 0.0547785 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 2788.0190921118 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. ------------------------------------------------------------------------------ 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.05D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.32D-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= 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= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2557 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3236 1005. EnCoef did 3 forward-backward iterations EnCoef did 8 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01162 SCF Done: E(RB3LYP) = -1755.15671997 A.U. after 22 cycles NFock= 22 Conv=0.54D-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 0.13028102D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31084430D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2557 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3236 1005. 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 1 was old state 2 New state 2 was old state 1 New state 6 was old state 7 New state 7 was old state 6 New state 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 98 NMult 80 NNew 18 Iteration 5 Dimension 112 NMult 98 NNew 14 *********************************************************************** 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 -0.3201 1.3189 -2.4007 7.6053 0.1849 2 0.1516 -0.4699 1.1878 1.6546 0.0551 3 -0.2725 0.3186 -0.9711 1.1188 0.0520 4 0.4344 0.0905 -1.4124 2.1917 0.1232 5 0.2030 -0.1383 -0.4297 0.2450 0.0147 6 0.0503 0.3956 0.0499 0.1615 0.0103 7 0.0903 -0.0729 -0.0511 0.0161 0.0011 8 0.1388 0.0253 -0.4941 0.2640 0.0187 9 -0.2810 -0.0640 0.6521 0.5083 0.0376 10 0.1156 -0.0072 -0.1211 0.0281 0.0022 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0117 -0.0483 0.0877 0.0102 0.1858 2 -0.0078 0.0235 -0.0589 0.0041 0.0546 3 0.0188 -0.0222 0.0677 0.0054 0.0519 4 -0.0368 -0.0078 0.1189 0.0155 0.1230 5 -0.0181 0.0126 0.0385 0.0020 0.0145 6 -0.0048 -0.0380 -0.0050 0.0015 0.0104 7 -0.0090 0.0074 0.0052 0.0002 0.0011 8 -0.0148 -0.0028 0.0526 0.0030 0.0187 9 0.0315 0.0072 -0.0725 0.0063 0.0378 10 -0.0143 0.0009 0.0138 0.0004 0.0023 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.7492 -0.4841 -0.3833 2 -0.9185 0.1927 0.2654 3 1.4281 -0.2201 -0.3379 4 1.6246 -1.0394 0.4384 5 -0.0022 -0.3504 0.2398 6 0.6958 -0.0533 -0.0348 7 0.0499 -0.1329 0.2129 8 0.8337 -0.3856 0.1573 9 -1.1880 0.6353 -0.3389 10 0.0827 -0.3189 0.7785 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0801 -1.5544 2.1771 0.0409 0.2971 0.8787 2 -0.0547 0.7046 -1.4323 -0.0220 -0.1847 -0.6560 3 0.1381 -0.6321 1.7554 0.2367 0.2512 0.7727 4 -0.3974 -0.1490 3.6061 -0.5396 -0.0665 1.6316 5 -0.0671 0.3914 1.9625 -0.2703 -0.2613 0.8168 6 -0.0786 -0.8866 -0.4827 -0.2020 0.0318 -0.7359 7 -0.0983 0.2159 0.0588 -0.0822 0.0016 0.1044 8 -0.1437 -0.0814 1.8175 -0.2049 -0.0492 0.6753 9 0.4569 0.1835 -1.4776 0.4148 -0.1254 -0.8640 10 -0.1514 0.0402 0.2746 -0.2314 -0.0862 0.1451 <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 75.1098 -63.0292 186.2542 66.1116 86.86 2 -38.7751 -32.8125 15.8664 -18.5737 93.62 3 18.3095 12.2894 58.9441 29.8477 85.37 4 -18.6763 -14.9202 37.1769 1.1935 89.90 5 -8.9962 19.1076 28.0200 12.7105 75.03 6 16.3019 -2.3602 -22.2006 -2.7530 92.37 7 -1.0946 0.5244 -1.6811 -0.7504 95.69 8 -5.1577 -10.6729 -3.6839 -6.5048 93.30 9 -0.1867 -32.0370 -20.8983 -17.7073 94.34 10 22.4068 32.6119 1.6054 18.8747 56.50 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) 1 395.9282 451.5617 -650.6796 65.6034 2 98.4781 64.0357 -222.9552 -20.1472 3 275.2513 49.5878 -232.0442 30.9317 4 -499.0860 66.5093 437.9140 1.7791 5 0.3185 -34.2745 72.8675 12.9705 6 -24.7302 14.9127 1.2287 -2.8629 7 -3.1891 -6.8454 7.6949 -0.7799 8 -81.8158 6.8897 54.9614 -6.6549 9 -236.0962 28.7497 156.2559 -17.0302 10 -6.7603 -1.6336 66.6889 19.4317 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0037 -0.0638 -0.2105 0.2780 0.1853 2 -0.0012 -0.0111 -0.0700 0.0822 0.0548 3 -0.0051 -0.0071 -0.0658 0.0779 0.0520 4 -0.0160 -0.0007 -0.1679 0.1846 0.1231 5 -0.0037 -0.0017 -0.0166 0.0220 0.0146 6 -0.0002 -0.0150 -0.0002 0.0155 0.0103 7 -0.0008 -0.0005 -0.0003 0.0016 0.0011 8 -0.0020 -0.0001 -0.0260 0.0281 0.0187 9 -0.0089 -0.0005 -0.0473 0.0566 0.0377 10 -0.0016 -0.0000 -0.0017 0.0033 0.0022 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9924 eV 1249.27 nm f=0.1849 =0.000 107 ->109 0.17422 108 ->109 0.81677 108 <-109 -0.45318 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.12024811 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 1.3581 eV 912.90 nm f=0.0551 =0.000 107 ->109 0.68193 108 ->109 -0.20451 108 <-109 0.11623 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8965 eV 653.76 nm f=0.0520 =0.000 104 ->109 -0.13859 105 ->109 -0.19136 106 ->109 0.65905 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.2937 eV 540.54 nm f=0.1232 =0.000 104 ->109 -0.22876 105 ->109 0.64085 106 ->109 0.13133 108 ->110 -0.13057 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.4565 eV 504.71 nm f=0.0147 =0.000 104 ->109 0.61823 105 ->109 0.13076 106 ->109 0.16214 108 ->110 -0.26346 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.5999 eV 476.88 nm f=0.0103 =0.000 104 ->109 0.20491 105 ->109 0.17918 106 ->109 0.11256 108 ->110 0.63886 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.7609 eV 449.08 nm f=0.0011 =0.000 103 ->109 0.70607 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.8973 eV 427.93 nm f=0.0187 =0.000 102 ->109 0.70253 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.0211 eV 410.40 nm f=0.0376 =0.000 100 ->109 0.13364 101 ->109 0.68881 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.1498 eV 393.62 nm f=0.0022 =0.000 100 ->109 0.69000 101 ->109 -0.13466 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93674 -24.69792 -24.69193 -19.17816 -14.41404 Alpha occ. eigenvalues -- -14.36157 -14.34799 -14.33192 -14.31590 -10.30133 Alpha occ. eigenvalues -- -10.28641 -10.27124 -10.26767 -10.26439 -10.26130 Alpha occ. eigenvalues -- -10.24848 -10.24760 -10.24694 -10.24433 -10.23338 Alpha occ. eigenvalues -- -10.23037 -10.22574 -10.22541 -10.22116 -10.21948 Alpha occ. eigenvalues -- -10.21865 -10.21240 -10.20017 -10.19223 -10.17709 Alpha occ. eigenvalues -- -8.02105 -5.98355 -5.97999 -5.97797 -1.23332 Alpha occ. eigenvalues -- -1.22381 -1.09513 -1.08496 -1.01555 -0.93428 Alpha occ. eigenvalues -- -0.92154 -0.90606 -0.88659 -0.86272 -0.85273 Alpha occ. eigenvalues -- -0.85118 -0.82403 -0.79351 -0.79076 -0.76519 Alpha occ. eigenvalues -- -0.75697 -0.73601 -0.68920 -0.68015 -0.65336 Alpha occ. eigenvalues -- -0.64648 -0.63355 -0.62706 -0.62063 -0.60905 Alpha occ. eigenvalues -- -0.59696 -0.58858 -0.56927 -0.56233 -0.54969 Alpha occ. eigenvalues -- -0.54301 -0.53310 -0.52163 -0.51660 -0.50915 Alpha occ. eigenvalues -- -0.49953 -0.48555 -0.48140 -0.47872 -0.47348 Alpha occ. eigenvalues -- -0.46952 -0.46454 -0.46041 -0.45199 -0.45016 Alpha occ. eigenvalues -- -0.44360 -0.44168 -0.43775 -0.43165 -0.42845 Alpha occ. eigenvalues -- -0.42455 -0.40737 -0.40459 -0.39620 -0.39328 Alpha occ. eigenvalues -- -0.38614 -0.38285 -0.37982 -0.36679 -0.35738 Alpha occ. eigenvalues -- -0.34565 -0.34161 -0.34037 -0.33286 -0.32639 Alpha occ. eigenvalues -- -0.30518 -0.29934 -0.29427 -0.28343 -0.27641 Alpha occ. eigenvalues -- -0.27296 -0.25317 -0.20602 Alpha virt. eigenvalues -- -0.17493 -0.09796 -0.05509 -0.04148 -0.03176 Alpha virt. eigenvalues -- -0.02694 -0.02210 -0.01977 -0.01468 -0.00997 Alpha virt. eigenvalues -- -0.00364 -0.00262 0.00598 0.00880 0.00923 Alpha virt. eigenvalues -- 0.01102 0.01670 0.01754 0.02197 0.02652 Alpha virt. eigenvalues -- 0.02741 0.02941 0.03237 0.03598 0.03981 Alpha virt. eigenvalues -- 0.04174 0.04643 0.04789 0.05411 0.05769 Alpha virt. eigenvalues -- 0.05949 0.06192 0.06500 0.06643 0.06935 Alpha virt. eigenvalues -- 0.07150 0.07389 0.07779 0.07969 0.08079 Alpha virt. eigenvalues -- 0.08558 0.08713 0.09018 0.09179 0.09483 Alpha virt. eigenvalues -- 0.09685 0.09921 0.10132 0.10401 0.10612 Alpha virt. eigenvalues -- 0.10885 0.11406 0.11472 0.11606 0.11726 Alpha virt. eigenvalues -- 0.11822 0.12009 0.12273 0.12508 0.12598 Alpha virt. eigenvalues -- 0.12671 0.12912 0.13028 0.13262 0.13513 Alpha virt. eigenvalues -- 0.13581 0.13700 0.14074 0.14367 0.14514 Alpha virt. eigenvalues -- 0.14671 0.14793 0.15087 0.15381 0.15602 Alpha virt. eigenvalues -- 0.15791 0.16078 0.16422 0.16717 0.16904 Alpha virt. eigenvalues -- 0.17236 0.17633 0.17858 0.17988 0.18014 Alpha virt. eigenvalues -- 0.18286 0.18486 0.18669 0.19077 0.19126 Alpha virt. eigenvalues -- 0.19580 0.19717 0.20038 0.20102 0.20378 Alpha virt. eigenvalues -- 0.20663 0.20959 0.21439 0.21533 0.21800 Alpha virt. eigenvalues -- 0.22177 0.22309 0.22456 0.22740 0.22950 Alpha virt. eigenvalues -- 0.23031 0.23556 0.23633 0.23776 0.24124 Alpha virt. eigenvalues -- 0.24430 0.24504 0.24701 0.24758 0.25138 Alpha virt. eigenvalues -- 0.25370 0.25676 0.25840 0.26092 0.26140 Alpha virt. eigenvalues -- 0.26299 0.26522 0.26722 0.26898 0.27432 Alpha virt. eigenvalues -- 0.27540 0.27636 0.28120 0.28282 0.28420 Alpha virt. eigenvalues -- 0.28708 0.28900 0.29129 0.29421 0.29558 Alpha virt. eigenvalues -- 0.29843 0.30039 0.30125 0.30421 0.30921 Alpha virt. eigenvalues -- 0.31249 0.31528 0.31619 0.31924 0.32226 Alpha virt. eigenvalues -- 0.32734 0.33007 0.33455 0.33747 0.34038 Alpha virt. eigenvalues -- 0.34224 0.34307 0.34957 0.35013 0.35426 Alpha virt. eigenvalues -- 0.35606 0.35939 0.36352 0.36696 0.36831 Alpha virt. eigenvalues -- 0.37179 0.37425 0.37709 0.38151 0.38706 Alpha virt. eigenvalues -- 0.38884 0.39523 0.39829 0.39952 0.40147 Alpha virt. eigenvalues -- 0.40305 0.41206 0.41419 0.41668 0.42031 Alpha virt. eigenvalues -- 0.42236 0.42692 0.43152 0.43503 0.43564 Alpha virt. eigenvalues -- 0.43945 0.44276 0.44782 0.45046 0.45381 Alpha virt. eigenvalues -- 0.45708 0.45773 0.46130 0.46525 0.47075 Alpha virt. eigenvalues -- 0.47385 0.47461 0.47517 0.48435 0.48944 Alpha virt. eigenvalues -- 0.49349 0.49518 0.49954 0.50570 0.50611 Alpha virt. eigenvalues -- 0.51225 0.51440 0.51880 0.52238 0.52376 Alpha virt. eigenvalues -- 0.52807 0.53201 0.53892 0.54045 0.54853 Alpha virt. eigenvalues -- 0.55082 0.55207 0.56136 0.56325 0.56622 Alpha virt. eigenvalues -- 0.56869 0.56884 0.57306 0.57381 0.58199 Alpha virt. eigenvalues -- 0.58354 0.58788 0.59044 0.59364 0.59726 Alpha virt. eigenvalues -- 0.60279 0.60541 0.60686 0.61262 0.61363 Alpha virt. eigenvalues -- 0.61964 0.62651 0.62866 0.62969 0.63681 Alpha virt. eigenvalues -- 0.63787 0.64239 0.64477 0.65071 0.65306 Alpha virt. eigenvalues -- 0.65671 0.65943 0.66337 0.66552 0.66752 Alpha virt. eigenvalues -- 0.67358 0.67928 0.68001 0.68140 0.68576 Alpha virt. eigenvalues -- 0.69023 0.69176 0.69538 0.69644 0.70211 Alpha virt. eigenvalues -- 0.71068 0.71369 0.71772 0.72134 0.72219 Alpha virt. eigenvalues -- 0.72450 0.72758 0.73331 0.73616 0.73757 Alpha virt. eigenvalues -- 0.74103 0.74227 0.74537 0.74844 0.75033 Alpha virt. eigenvalues -- 0.75458 0.75737 0.76276 0.76342 0.76862 Alpha virt. eigenvalues -- 0.77008 0.77447 0.77735 0.78014 0.78453 Alpha virt. eigenvalues -- 0.78751 0.79323 0.79646 0.79858 0.80502 Alpha virt. eigenvalues -- 0.80712 0.81242 0.81705 0.81982 0.82379 Alpha virt. eigenvalues -- 0.82908 0.83022 0.83321 0.83948 0.84382 Alpha virt. eigenvalues -- 0.85047 0.85370 0.85585 0.85835 0.86416 Alpha virt. eigenvalues -- 0.86574 0.87149 0.87285 0.87733 0.87907 Alpha virt. eigenvalues -- 0.88226 0.88717 0.88854 0.89207 0.89315 Alpha virt. eigenvalues -- 0.89500 0.89810 0.90074 0.90671 0.90865 Alpha virt. eigenvalues -- 0.91630 0.91994 0.92235 0.92484 0.92919 Alpha virt. eigenvalues -- 0.93187 0.93795 0.93988 0.94363 0.94806 Alpha virt. eigenvalues -- 0.94967 0.95092 0.95305 0.96260 0.96859 Alpha virt. eigenvalues -- 0.97070 0.97413 0.98162 0.98834 0.98857 Alpha virt. eigenvalues -- 0.99248 0.99343 0.99876 1.00655 1.00727 Alpha virt. eigenvalues -- 1.01464 1.02236 1.03004 1.03355 1.03680 Alpha virt. eigenvalues -- 1.03947 1.04360 1.04985 1.05120 1.05501 Alpha virt. eigenvalues -- 1.07088 1.07338 1.07863 1.08300 1.08629 Alpha virt. eigenvalues -- 1.09233 1.09863 1.10028 1.10466 1.10955 Alpha virt. eigenvalues -- 1.11470 1.11711 1.12172 1.12847 1.13804 Alpha virt. eigenvalues -- 1.14545 1.15379 1.15931 1.16314 1.17034 Alpha virt. eigenvalues -- 1.17573 1.17798 1.18314 1.19561 1.19662 Alpha virt. eigenvalues -- 1.20444 1.20764 1.21623 1.22018 1.22578 Alpha virt. eigenvalues -- 1.22891 1.23644 1.24336 1.24654 1.25558 Alpha virt. eigenvalues -- 1.26060 1.26602 1.27081 1.27852 1.28117 Alpha virt. eigenvalues -- 1.29134 1.29382 1.30220 1.30549 1.30620 Alpha virt. eigenvalues -- 1.31095 1.31697 1.31994 1.33456 1.34091 Alpha virt. eigenvalues -- 1.34793 1.35311 1.35941 1.37608 1.38738 Alpha virt. eigenvalues -- 1.39147 1.39436 1.39559 1.40396 1.40909 Alpha virt. eigenvalues -- 1.41395 1.41820 1.42169 1.42636 1.43522 Alpha virt. eigenvalues -- 1.43744 1.44230 1.44845 1.45130 1.46408 Alpha virt. eigenvalues -- 1.46889 1.47665 1.48244 1.48373 1.49062 Alpha virt. eigenvalues -- 1.49726 1.50629 1.50910 1.51467 1.52751 Alpha virt. eigenvalues -- 1.52976 1.53625 1.53886 1.54256 1.55088 Alpha virt. eigenvalues -- 1.55693 1.56778 1.57409 1.58316 1.59936 Alpha virt. eigenvalues -- 1.60399 1.61679 1.62332 1.62641 1.62805 Alpha virt. eigenvalues -- 1.65195 1.66043 1.66598 1.67625 1.68244 Alpha virt. eigenvalues -- 1.68750 1.69285 1.69728 1.71423 1.71647 Alpha virt. eigenvalues -- 1.72708 1.73058 1.73738 1.74855 1.75932 Alpha virt. eigenvalues -- 1.76452 1.77633 1.78502 1.78988 1.79199 Alpha virt. eigenvalues -- 1.80248 1.81569 1.82825 1.83319 1.84565 Alpha virt. eigenvalues -- 1.84846 1.85441 1.85884 1.87214 1.87692 Alpha virt. eigenvalues -- 1.89286 1.90131 1.93369 1.94375 1.95042 Alpha virt. eigenvalues -- 1.95646 1.96379 1.96679 1.98409 1.98888 Alpha virt. eigenvalues -- 2.00164 2.01503 2.02005 2.02881 2.02987 Alpha virt. eigenvalues -- 2.04090 2.04496 2.04782 2.05476 2.06433 Alpha virt. eigenvalues -- 2.07151 2.08398 2.09186 2.10458 2.11604 Alpha virt. eigenvalues -- 2.11831 2.13081 2.13458 2.14171 2.15570 Alpha virt. eigenvalues -- 2.17875 2.18498 2.21296 2.21437 2.22875 Alpha virt. eigenvalues -- 2.23948 2.25072 2.26756 2.27830 2.28725 Alpha virt. eigenvalues -- 2.29489 2.29977 2.31519 2.33916 2.35033 Alpha virt. eigenvalues -- 2.36530 2.38090 2.39222 2.41343 2.42521 Alpha virt. eigenvalues -- 2.42862 2.44193 2.44608 2.45756 2.47638 Alpha virt. eigenvalues -- 2.49405 2.50791 2.51340 2.53029 2.53503 Alpha virt. eigenvalues -- 2.54465 2.56308 2.57689 2.58316 2.60917 Alpha virt. eigenvalues -- 2.62137 2.62411 2.63595 2.65855 2.67976 Alpha virt. eigenvalues -- 2.69317 2.70539 2.71770 2.73408 2.75163 Alpha virt. eigenvalues -- 2.76518 2.77468 2.79356 2.79844 2.81291 Alpha virt. eigenvalues -- 2.81702 2.83461 2.84515 2.85284 2.86373 Alpha virt. eigenvalues -- 2.87357 2.87732 2.88517 2.89055 2.89254 Alpha virt. eigenvalues -- 2.89872 2.91684 2.92256 2.92827 2.93273 Alpha virt. eigenvalues -- 2.94843 2.95481 2.95844 2.97255 2.97856 Alpha virt. eigenvalues -- 2.99249 3.00403 3.02010 3.02792 3.04465 Alpha virt. eigenvalues -- 3.05046 3.05807 3.06701 3.10345 3.10637 Alpha virt. eigenvalues -- 3.11493 3.11974 3.12346 3.12709 3.13175 Alpha virt. eigenvalues -- 3.13879 3.14734 3.15084 3.18201 3.19032 Alpha virt. eigenvalues -- 3.20466 3.20964 3.21536 3.22907 3.23411 Alpha virt. eigenvalues -- 3.23500 3.24895 3.25582 3.26420 3.27498 Alpha virt. eigenvalues -- 3.27784 3.30068 3.30449 3.31015 3.31940 Alpha virt. eigenvalues -- 3.32094 3.33621 3.33963 3.34589 3.36311 Alpha virt. eigenvalues -- 3.37224 3.37706 3.38429 3.38760 3.39255 Alpha virt. eigenvalues -- 3.39496 3.40189 3.40565 3.40827 3.41001 Alpha virt. eigenvalues -- 3.41707 3.42262 3.42850 3.43048 3.44381 Alpha virt. eigenvalues -- 3.44698 3.45345 3.45858 3.46156 3.46590 Alpha virt. eigenvalues -- 3.47071 3.47729 3.48743 3.50754 3.50894 Alpha virt. eigenvalues -- 3.51689 3.51760 3.52789 3.53140 3.53695 Alpha virt. eigenvalues -- 3.54512 3.54705 3.55736 3.56765 3.57322 Alpha virt. eigenvalues -- 3.58009 3.58243 3.58419 3.58977 3.59439 Alpha virt. eigenvalues -- 3.60026 3.60822 3.61458 3.62315 3.62623 Alpha virt. eigenvalues -- 3.63008 3.63602 3.63996 3.64566 3.64831 Alpha virt. eigenvalues -- 3.65420 3.66598 3.67183 3.68456 3.69136 Alpha virt. eigenvalues -- 3.69614 3.70247 3.70523 3.71245 3.73198 Alpha virt. eigenvalues -- 3.73757 3.74670 3.75230 3.75624 3.76168 Alpha virt. eigenvalues -- 3.76923 3.79188 3.80504 3.80990 3.81474 Alpha virt. eigenvalues -- 3.82442 3.83356 3.84318 3.85170 3.86469 Alpha virt. eigenvalues -- 3.86727 3.87397 3.89243 3.89941 3.90888 Alpha virt. eigenvalues -- 3.91519 3.92564 3.93566 3.96246 3.96987 Alpha virt. eigenvalues -- 3.97858 3.98052 3.98789 3.99476 3.99804 Alpha virt. eigenvalues -- 4.00084 4.00824 4.02180 4.04599 4.04961 Alpha virt. eigenvalues -- 4.05167 4.06185 4.06414 4.07070 4.09914 Alpha virt. eigenvalues -- 4.10214 4.11393 4.12395 4.12583 4.13459 Alpha virt. eigenvalues -- 4.15831 4.18439 4.18886 4.22206 4.23757 Alpha virt. eigenvalues -- 4.26369 4.30574 4.39209 4.40030 4.43526 Alpha virt. eigenvalues -- 4.48214 4.49440 4.51489 4.53827 4.60755 Alpha virt. eigenvalues -- 4.61678 4.63953 4.65231 4.71742 4.75562 Alpha virt. eigenvalues -- 4.76417 4.79178 4.80589 4.80794 4.84332 Alpha virt. eigenvalues -- 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eigenvalues -- 8.73833 8.74172 8.75106 8.75647 8.78325 Alpha virt. eigenvalues -- 8.82287 8.83332 8.86245 8.91322 8.95277 Alpha virt. eigenvalues -- 9.07944 9.14437 9.18441 9.20147 9.25148 Alpha virt. eigenvalues -- 9.27666 9.49216 9.56528 9.74065 9.76921 Alpha virt. eigenvalues -- 17.27963 17.69078 17.79730 23.66367 23.68705 Alpha virt. eigenvalues -- 23.81145 23.89023 23.92787 23.95575 24.01840 Alpha virt. eigenvalues -- 24.02352 24.03501 24.04053 24.04908 24.07382 Alpha virt. eigenvalues -- 24.08148 24.10029 24.14877 24.15774 24.17451 Alpha virt. eigenvalues -- 24.17948 24.19217 24.23503 24.25837 35.60076 Alpha virt. eigenvalues -- 35.60992 35.71099 35.72516 35.88150 50.07981 Alpha virt. eigenvalues -- 66.86235 66.90279 189.36760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.102880 -0.000044 -0.002192 -0.045808 -0.002794 0.001066 2 F -0.000044 9.337759 0.000191 0.001038 0.001084 0.000258 3 F -0.002192 0.000191 9.240852 -0.004589 -0.000012 0.000020 4 O -0.045808 0.001038 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-0.401479 0.147741 -0.320385 25 C 6.738563 0.933747 -0.841600 -0.198870 -0.562334 0.504923 26 C 0.933747 7.894805 -0.112356 0.577372 -0.910917 0.010862 27 C -0.841600 -0.112356 7.647971 -0.084108 -0.725755 -0.524894 28 C -0.198870 0.577372 -0.084108 7.919094 0.201796 0.403705 29 C -0.562334 -0.910917 -0.725755 0.201796 7.767849 -0.655078 30 C 0.504923 0.010862 -0.524894 0.403705 -0.655078 7.058463 31 C -0.886584 -0.528703 0.586526 -3.554445 -0.147089 -0.079886 32 H 0.000005 0.000002 0.000000 -0.000000 -0.000000 -0.000004 33 H -0.000214 -0.000037 -0.000005 -0.000002 0.000007 -0.000060 34 H 0.000230 -0.000431 -0.000045 0.000016 -0.000031 0.000640 35 H -0.000025 -0.000010 -0.000001 -0.000000 0.000005 0.000006 36 H 0.038268 0.014390 0.002934 0.002474 -0.020557 -0.004494 37 H -0.034267 -0.061943 -0.038308 -0.004264 0.033673 -0.013137 38 H -0.108728 0.563986 0.077545 0.059543 -0.081662 0.024820 39 H 0.046964 -0.040257 0.391356 -0.051852 0.037161 -0.025789 40 H 0.024519 -0.009463 0.027806 -0.035940 0.426567 -0.068838 41 H -0.083638 0.007149 -0.017888 0.023638 0.013069 0.462727 42 H -0.000822 0.000233 -0.000232 0.000104 0.000260 0.001744 43 H 0.000823 0.002954 0.000646 -0.000148 -0.000681 -0.004728 31 32 33 34 35 36 1 S -0.008283 0.000077 -0.003161 0.026348 -0.000090 0.049267 2 F -0.000000 0.000002 0.000004 -0.020690 -0.010337 -0.000332 3 F -0.000000 0.000245 0.000111 -0.002993 -0.002021 0.028403 4 O 0.000001 -0.000388 -0.002011 0.008634 -0.000354 0.014742 5 H 0.000012 -0.000484 -0.002972 -0.029258 0.000223 0.002552 6 N 0.000000 -0.017125 -0.005933 -0.000648 -0.000015 -0.000685 7 N 0.000000 -0.047231 -0.008211 0.000147 -0.000504 -0.008373 8 N 0.000000 0.024632 -0.017789 0.021827 -0.000331 -0.010437 9 N -0.001981 -0.000014 0.000097 -0.000839 0.000025 -0.055486 10 N -0.293898 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.402235 -0.010588 0.002136 0.000378 0.000362 12 C 0.000000 -0.017015 0.394191 -0.007987 0.000105 0.002919 13 C 0.000042 0.032328 0.069085 -0.093397 -0.000932 0.216989 14 C -0.000299 -0.011391 -0.003845 -0.101733 0.005578 -0.246027 15 C -0.000110 0.004070 -0.028364 -0.101985 -0.001863 -0.119340 16 C 0.000032 -0.007079 0.008186 0.426031 -0.006721 -0.027879 17 C 0.000003 0.005353 0.014565 -0.038794 -0.121329 0.021734 18 C 0.000001 -0.002291 0.000093 -0.033812 0.436567 0.012223 19 C -0.000013 -0.002227 -0.005738 0.051866 -0.029393 0.042826 20 C 0.000012 -0.007358 -0.013971 0.065889 0.018876 0.072379 21 C -0.000680 0.001529 -0.007237 0.066325 -0.001708 0.169180 22 C 0.004706 0.000479 0.002651 0.031175 -0.000655 -0.016696 23 C 0.003995 0.000036 0.000884 -0.009511 -0.000002 -0.039228 24 C 0.091178 0.000083 -0.001378 -0.000091 -0.000194 -0.026544 25 C -0.886584 0.000005 -0.000214 0.000230 -0.000025 0.038268 26 C -0.528703 0.000002 -0.000037 -0.000431 -0.000010 0.014390 27 C 0.586526 0.000000 -0.000005 -0.000045 -0.000001 0.002934 28 C -3.554445 -0.000000 -0.000002 0.000016 -0.000000 0.002474 29 C -0.147089 -0.000000 0.000007 -0.000031 0.000005 -0.020557 30 C -0.079886 -0.000004 -0.000060 0.000640 0.000006 -0.004494 31 C 11.555063 -0.000000 0.000000 -0.000000 0.000000 0.000144 32 H -0.000000 0.622554 0.002886 0.000045 -0.000158 0.000318 33 H 0.000000 0.002886 0.611288 -0.001702 -0.000004 -0.000217 34 H -0.000000 0.000045 -0.001702 0.736358 0.002085 -0.004285 35 H 0.000000 -0.000158 -0.000004 0.002085 0.654363 -0.000073 36 H 0.000144 0.000318 -0.000217 -0.004285 -0.000073 0.883775 37 H 0.003534 -0.000001 0.000174 -0.000284 0.000000 -0.002763 38 H 0.002402 0.000000 -0.000006 -0.000017 -0.000000 0.001321 39 H -0.060436 -0.000000 0.000000 0.000000 0.000000 -0.000077 40 H -0.047239 0.000000 0.000000 -0.000003 0.000000 0.000242 41 H 0.006080 -0.000001 -0.000025 0.000194 -0.000003 -0.008221 42 H 0.000013 -0.000874 0.007763 0.004721 -0.000170 -0.043312 43 H -0.000008 0.000937 -0.009862 -0.005191 0.000018 0.003791 37 38 39 40 41 42 1 S -0.189912 0.004080 -0.000014 -0.000507 0.010452 0.009548 2 F -0.000001 -0.000000 0.000000 0.000000 0.000001 0.000098 3 F -0.000016 0.000005 -0.000000 0.000001 0.000039 -0.016053 4 O 0.002711 -0.000222 0.000003 0.000004 -0.000283 0.007942 5 H 0.002029 -0.000245 0.000008 -0.000002 -0.000246 -0.003632 6 N 0.000000 0.000000 -0.000000 -0.000000 0.000003 0.004680 7 N 0.000039 -0.000004 0.000000 -0.000000 0.000050 0.019949 8 N 0.000110 -0.000015 0.000000 -0.000001 0.000091 0.020072 9 N 0.008579 0.004301 -0.000337 0.000785 -0.022973 0.001217 10 N -0.000014 0.000186 -0.001649 -0.001383 -0.000064 -0.000000 11 C -0.000011 0.000001 -0.000000 0.000000 0.000005 0.005856 12 C -0.000029 -0.000025 0.000000 0.000001 -0.000056 -0.026202 13 C -0.004221 0.001463 -0.000036 0.000102 -0.004460 0.091833 14 C 0.030716 -0.011718 0.000511 0.001124 -0.021091 -0.128278 15 C 0.002573 -0.001133 0.000038 0.000273 -0.007451 -0.231350 16 C 0.003233 -0.000487 0.000011 0.000008 0.000396 0.013783 17 C 0.000474 -0.000068 0.000002 0.000020 -0.000595 -0.006664 18 C 0.000083 0.000000 -0.000001 -0.000017 0.000244 0.015253 19 C 0.000207 -0.000104 0.000004 -0.000060 0.001709 -0.013053 20 C -0.000031 -0.000008 -0.000008 -0.000297 0.006474 0.124660 21 C 0.011713 -0.001398 0.000286 0.002287 -0.024550 0.215317 22 C 0.101626 -0.092450 0.008670 0.003235 0.033710 0.147609 23 C 0.637611 -0.096662 0.013468 0.005471 -0.023268 -0.003277 24 C -0.274016 0.022573 0.012174 0.004803 -0.001278 0.024294 25 C -0.034267 -0.108728 0.046964 0.024519 -0.083638 -0.000822 26 C -0.061943 0.563986 -0.040257 -0.009463 0.007149 0.000233 27 C -0.038308 0.077545 0.391356 0.027806 -0.017888 -0.000232 28 C -0.004264 0.059543 -0.051852 -0.035940 0.023638 0.000104 29 C 0.033673 -0.081662 0.037161 0.426567 0.013069 0.000260 30 C -0.013137 0.024820 -0.025789 -0.068838 0.462727 0.001744 31 C 0.003534 0.002402 -0.060436 -0.047239 0.006080 0.000013 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000001 -0.000874 33 H 0.000174 -0.000006 0.000000 0.000000 -0.000025 0.007763 34 H -0.000284 -0.000017 0.000000 -0.000003 0.000194 0.004721 35 H 0.000000 -0.000000 0.000000 0.000000 -0.000003 -0.000170 36 H -0.002763 0.001321 -0.000077 0.000242 -0.008221 -0.043312 37 H 0.805399 -0.051649 0.003479 -0.000025 -0.002417 0.000027 38 H -0.051649 0.721321 -0.019697 0.001567 -0.001622 0.000003 39 H 0.003479 -0.019697 0.619182 -0.000417 0.001447 -0.000001 40 H -0.000025 0.001567 -0.000417 0.610792 -0.017203 -0.000018 41 H -0.002417 -0.001622 0.001447 -0.017203 0.669354 0.000608 42 H 0.000027 0.000003 -0.000001 -0.000018 0.000608 0.744198 43 H -0.000170 0.000257 -0.000009 0.000022 -0.000589 -0.065009 43 1 S -0.019782 2 F -0.000099 3 F 0.003054 4 O -0.001330 5 H -0.004134 6 N -0.001622 7 N 0.009735 8 N -0.062288 9 N -0.004351 10 N 0.000000 11 C -0.010997 12 C 0.004358 13 C 0.533966 14 C 0.026198 15 C 0.044416 16 C -0.018429 17 C 0.005129 18 C -0.005969 19 C -0.000700 20 C -0.059423 21 C -0.034337 22 C -0.062423 23 C 0.022115 24 C -0.014483 25 C 0.000823 26 C 0.002954 27 C 0.000646 28 C -0.000148 29 C -0.000681 30 C -0.004728 31 C -0.000008 32 H 0.000937 33 H -0.009862 34 H -0.005191 35 H 0.000018 36 H 0.003791 37 H -0.000170 38 H 0.000257 39 H -0.000009 40 H 0.000022 41 H -0.000589 42 H -0.065009 43 H 0.649380 Mulliken charges: 1 1 S -0.542189 2 F -0.325085 3 F -0.295362 4 O -0.467868 5 H 0.303861 6 N -0.424578 7 N -0.293102 8 N 0.139095 9 N -0.236220 10 N -0.238218 11 C 0.286842 12 C 0.317256 13 C -0.227289 14 C 1.150876 15 C 1.216496 16 C -0.119123 17 C -0.227875 18 C 0.249252 19 C -0.295193 20 C -0.713930 21 C -0.361731 22 C 0.600624 23 C 0.778362 24 C -0.507766 25 C 0.598365 26 C -0.323646 27 C -0.339645 28 C 0.845586 29 C -0.307098 30 C -0.051539 31 C -0.644090 32 H 0.015824 33 H 0.011349 34 H 0.009059 35 H 0.058666 36 H 0.053794 37 H 0.029488 38 H -0.017457 39 H 0.065815 40 H 0.071786 41 H 0.000482 42 H 0.077163 43 H 0.078962 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.542189 2 F -0.325085 3 F -0.295362 4 O -0.164007 6 N -0.424578 7 N -0.293102 8 N 0.139095 9 N -0.236220 10 N -0.238218 11 C 0.302666 12 C 0.328605 13 C -0.071164 14 C 1.150876 15 C 1.216496 16 C -0.110065 17 C -0.227875 18 C 0.307918 19 C -0.295193 20 C -0.713930 21 C -0.307937 22 C 0.600624 23 C 0.807850 24 C -0.507766 25 C 0.598365 26 C -0.341103 27 C -0.273831 28 C 0.845586 29 C -0.235312 30 C -0.051056 31 C -0.644090 Electronic spatial extent (au): = 102052.6297 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0718 Y= -7.8955 Z= 5.0248 Tot= 9.3591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.9322 YY= -300.4688 ZZ= -196.0156 XY= -8.9639 XZ= 32.0491 YZ= -36.9921 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.5400 YY= -71.9966 ZZ= 32.4566 XY= -8.9639 XZ= 32.0491 YZ= -36.9921 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1187.1325 YYY= -5556.3686 ZZZ= -5270.6742 XYY= -542.6391 XXY= -1437.0136 XXZ= -1198.1833 XZZ= -5.0073 YZZ= -2323.9669 YYZ= -2021.2947 XYZ= 157.7516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8168.7743 YYYY= -80948.8089 ZZZZ= -111492.5240 XXXY= -8546.9223 XXXZ= -5595.5870 YYYX= -10527.8973 YYYZ= -38021.5550 ZZZX= -1699.2349 ZZZY= -51531.2521 XXYY= -12752.9578 XXZZ= -12910.3583 YYZZ= -35593.9261 XXYZ= -9350.8733 YYXZ= -1265.7133 ZZXY= -446.8505 N-N= 2.788019092112D+03 E-N=-9.689242158794D+03 KE= 1.749203313115D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\29-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=n-hexane)\\isavuconazole_2113413_B3LYP_6 311Gdp_n-hexane_UV\\0,1\S,0,2.106688,5.327879,7.715016\F,0,-0.388954,7 .452815,1.438952\F,0,2.945205,10.188702,4.793052\O,0,2.692368,5.919857 ,5.019682\H,0,1.752659,5.733526,4.904088\N,0,5.280197,6.050825,1.64395 7\N,0,4.957103,8.116973,2.507324\N,0,4.777018,7.165645,3.465159\N,0,1. 875498,7.711864,8.753094\N,0,-0.043704,9.164406,15.981647\C,0,5.254467 ,7.399098,1.43998\C,0,4.973584,5.941984,2.923086\C,0,4.412433,7.528216 ,4.819749\C,0,2.896435,7.323367,5.120353\C,0,1.995542,8.118467,4.10072 7\C,0,1.167955,7.428205,3.205946\C,0,0.408333,8.145924,2.295257\C,0,0. 388097,9.54109,2.277852\C,0,1.236843,10.196193,3.143194\C,0,2.031129,9 .511696,4.01221\C,0,2.549931,7.830717,6.469366\C,0,2.177821,7.111475,7 .591084\C,0,1.677596,5.492948,9.350878\C,0,1.606489,6.838325,9.736732\ C,0,1.25439,7.321186,11.085936\C,0,1.110131,6.438561,12.167069\C,0,0.7 76344,6.908729,13.428478\C,0,0.579841,8.282238,13.632256\C,0,0.724052, 9.17353,12.558616\C,0,1.058965,8.694129,11.301399\C,0,0.235044,8.77087 1,14.931325\H,0,5.46533,7.859523,0.486958\H,0,4.88282,5.029101,3.48948 5\H,0,1.138015,6.348509,3.1545\H,0,-0.326113,10.054946,1.640647\H,0,2. 577995,8.904385,6.609111\H,0,1.487362,4.61819,9.953238\H,0,1.265862,5. 375051,12.036609\H,0,0.669615,6.22026,14.257051\H,0,0.572946,10.2341,1 2.715409\H,0,1.170983,9.379431,10.471942\H,0,4.687194,8.569034,4.96532 4\H,0,4.973492,6.904031,5.517258\\Version=ES64L-G16RevA.03\HF=-1755.15 672\RMSD=5.377e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 15 hours 20 minutes 19.2 seconds. Elapsed time: 0 days 3 hours 50 minutes 20.3 seconds. File lengths (MBytes): RWF= 4593 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 23:20:37 2023.