Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_acetonitrile_UV.com Output=isavuconazole_2113413_B3LYP_6311Gdp_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-123988.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= 123993. 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_acetonitrile_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ace tonitrile) ---------------------------------------------------------------------- 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=2,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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_acetonitrile_UV --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.10914 5.35144 7.70952 F -0.40474 7.46045 1.40378 F 2.90941 10.17833 4.78876 O 2.65257 5.92688 5.01964 H 1.71994 5.72619 4.87043 N 5.32779 6.0279 1.71145 N 4.96291 8.10094 2.5358 N 4.76947 7.16176 3.50371 N 1.84945 7.73866 8.7442 N 0.00024 9.11311 16.00414 C 5.29387 7.3722 1.48547 C 4.99163 5.93447 2.98735 C 4.37503 7.53452 4.84855 C 2.84692 7.32951 5.10487 C 1.97204 8.11613 4.07394 C 1.14203 7.42376 3.18302 C 0.39738 8.15392 2.27165 C 0.40643 9.54431 2.23063 C 1.24679 10.25045 3.09215 C 1.99921 9.50882 3.96207 C 2.49571 7.84757 6.45555 C 2.14802 7.13259 7.57682 C 1.70654 5.51436 9.33095 C 1.60903 6.87254 9.72603 C 1.26415 7.33605 11.08192 C 1.12929 6.43564 12.14939 C 0.80446 6.88879 13.41972 C 0.60821 8.25934 13.64014 C 0.74141 9.16883 12.57928 C 1.06754 8.70667 11.31439 C 0.27208 8.73099 14.94743 H 5.52387 7.82108 0.53105 H 4.90052 5.02986 3.56665 H 1.08807 6.34432 3.1469 H -0.27197 10.04298 1.54199 H 2.51824 8.92295 6.58602 H 1.54905 4.63754 9.94092 H 1.282 5.37418 12.00486 H 0.7044 6.18772 14.23804 H 0.58933 10.22675 12.75054 H 1.17008 9.40527 10.49506 H 4.64918 8.5745 4.99665 H 4.91829 6.9117 5.5596 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109140 5.351435 7.709515 2 9 0 -0.404744 7.460447 1.403775 3 9 0 2.909405 10.178330 4.788762 4 8 0 2.652574 5.926880 5.019643 5 1 0 1.719939 5.726186 4.870425 6 7 0 5.327787 6.027899 1.711454 7 7 0 4.962908 8.100945 2.535798 8 7 0 4.769466 7.161759 3.503705 9 7 0 1.849448 7.738661 8.744201 10 7 0 0.000244 9.113108 16.004142 11 6 0 5.293875 7.372202 1.485469 12 6 0 4.991628 5.934471 2.987353 13 6 0 4.375030 7.534516 4.848554 14 6 0 2.846918 7.329512 5.104868 15 6 0 1.972040 8.116126 4.073940 16 6 0 1.142026 7.423763 3.183016 17 6 0 0.397382 8.153925 2.271652 18 6 0 0.406434 9.544312 2.230629 19 6 0 1.246792 10.250445 3.092155 20 6 0 1.999214 9.508824 3.962065 21 6 0 2.495712 7.847570 6.455547 22 6 0 2.148021 7.132591 7.576820 23 6 0 1.706543 5.514363 9.330955 24 6 0 1.609034 6.872544 9.726031 25 6 0 1.264148 7.336050 11.081921 26 6 0 1.129286 6.435640 12.149386 27 6 0 0.804456 6.888790 13.419715 28 6 0 0.608205 8.259339 13.640139 29 6 0 0.741407 9.168835 12.579277 30 6 0 1.067543 8.706669 11.314386 31 6 0 0.272082 8.730994 14.947430 32 1 0 5.523866 7.821081 0.531048 33 1 0 4.900520 5.029864 3.566646 34 1 0 1.088065 6.344324 3.146904 35 1 0 -0.271967 10.042980 1.541988 36 1 0 2.518243 8.922955 6.586018 37 1 0 1.549054 4.637542 9.940918 38 1 0 1.281997 5.374178 12.004862 39 1 0 0.704404 6.187719 14.238042 40 1 0 0.589326 10.226754 12.750539 41 1 0 1.170084 9.405269 10.495056 42 1 0 4.649175 8.574497 4.996652 43 1 0 4.918292 6.911704 5.559598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108439 0.000000 3 F 5.698257 5.461557 0.000000 4 O 2.803902 4.977301 4.265454 0.000000 5 H 2.890043 4.420362 4.609022 0.965584 0.000000 6 N 6.840616 5.916821 5.704776 4.255712 4.804862 7 N 6.516989 5.522988 3.688936 4.029105 4.648313 8 N 5.295606 5.592081 3.769735 2.881705 3.637088 9 N 2.614740 7.683791 4.766654 4.218992 4.367261 10 N 9.348715 14.699184 11.635406 11.740789 11.763853 11 C 7.277691 5.699888 4.946898 4.642824 5.190406 12 C 5.563046 5.827277 5.058761 3.098618 3.780647 13 C 4.252670 5.892218 3.023472 2.362334 3.212483 14 C 3.352803 4.928340 2.866983 1.418594 1.973753 15 C 4.569433 3.634391 2.375354 2.479976 2.531750 16 C 5.071395 2.357868 3.645502 2.809913 2.462336 17 C 6.352513 1.370229 4.091982 4.194887 3.794298 18 C 7.106168 2.384154 3.634678 5.090143 4.824096 19 C 6.787043 3.655446 2.376543 4.938081 4.884161 20 C 5.598156 4.064445 1.400041 3.791527 3.900188 21 C 2.820029 5.838057 2.895126 2.403222 2.759476 22 C 1.786515 6.688093 4.198750 2.871840 3.079903 23 C 1.678600 8.431190 6.620497 4.433120 4.465577 24 C 2.574920 8.582591 6.082418 4.912570 4.990325 25 C 4.003227 9.821771 7.098540 6.376888 6.432891 26 C 4.674192 10.902827 8.447209 7.308384 7.337266 27 C 6.055745 12.090152 9.473396 8.654595 8.676412 28 C 6.773552 12.304182 9.344781 9.161482 9.195689 29 C 6.337020 11.363278 8.149320 8.444578 8.499162 30 C 5.033648 10.096579 6.938444 7.061398 7.129764 31 C 8.196561 13.619948 10.594753 10.587292 10.614669 32 H 8.324055 6.003343 5.524505 5.655069 6.139107 33 H 5.005854 6.223469 5.653743 2.822959 3.507250 34 H 4.779732 2.552001 4.551107 2.475702 1.936978 35 H 8.106704 2.589635 4.547636 6.131012 5.803524 36 H 3.766346 6.126861 2.226904 3.383495 3.714819 37 H 2.408838 9.201572 7.687366 5.205679 5.188858 38 H 4.374322 10.935294 8.820455 7.139835 7.156528 39 H 6.730105 12.944823 10.491706 9.425618 9.433799 40 H 7.175688 11.721335 8.293070 9.083648 9.144922 41 H 5.007458 9.429412 6.015368 6.654105 6.743476 42 H 4.919302 6.300156 2.375352 3.316145 4.087693 43 H 3.866254 6.775448 3.911606 2.528815 3.479924 6 7 8 9 10 6 N 0.000000 7 N 2.260575 0.000000 8 N 2.193063 1.362474 0.000000 9 N 8.030260 6.954793 6.026784 0.000000 10 N 15.562203 14.389190 13.520879 7.616784 0.000000 11 C 1.363587 1.320529 2.095845 8.042858 15.551371 12 C 1.322743 2.213219 1.349893 6.802183 14.298757 13 C 3.608190 2.452607 1.450223 4.647182 12.086267 14 C 4.400473 3.416525 2.507599 3.795668 11.405216 15 C 4.604679 3.363243 3.010245 4.687094 12.133082 16 C 4.651293 3.934032 3.651001 5.614836 12.982250 17 C 5.398398 4.573468 4.649459 6.646415 13.771675 18 C 6.070784 4.789352 5.131601 6.911533 13.786246 19 C 6.032475 4.328903 4.703040 6.214328 13.021783 20 C 5.316153 3.577687 3.659659 5.101444 12.213275 21 C 5.817067 4.638501 3.788623 2.380642 9.950106 22 C 6.762675 5.854332 4.843871 1.348794 8.919369 23 C 8.451859 7.966711 6.786181 2.304822 7.771348 24 C 8.875584 8.028505 6.984935 1.331145 6.857333 25 C 10.297090 9.343560 8.351466 2.443278 5.383646 26 C 11.258068 10.482890 9.408823 3.716421 4.827289 27 C 12.581138 11.714166 10.682840 4.865667 3.503371 28 C 13.021033 11.928743 11.012178 5.077598 2.585933 29 C 12.206963 10.946823 10.130134 4.240396 3.504587 30 C 10.841669 9.623117 8.780531 2.855568 4.826814 31 C 14.424214 13.283426 12.395475 6.477103 1.156091 32 H 2.155761 2.100481 3.136959 8.998001 16.480181 33 H 2.149504 3.240074 2.136847 6.591942 13.977728 34 H 4.487303 4.298090 3.787904 5.818386 13.196897 35 H 6.892521 5.671250 6.129096 7.853799 14.494573 36 H 6.327421 4.801705 4.203626 2.550998 9.750771 37 H 9.161659 8.859196 7.627610 3.337560 7.693646 38 H 11.079261 10.518913 9.360959 4.067517 5.622875 39 H 13.353525 12.599119 11.519526 5.822271 3.488961 40 H 12.725753 11.313188 10.600552 4.881522 3.489005 41 H 10.288090 8.912719 8.177278 2.510898 5.639496 42 H 4.211674 2.525566 2.058929 4.751970 11.961083 43 H 3.969510 3.249562 2.076385 4.499262 11.752526 11 12 13 14 15 11 C 0.000000 12 C 2.100971 0.000000 13 C 3.490124 2.530693 0.000000 14 C 4.369150 3.321113 1.562962 0.000000 15 C 4.276470 3.880490 2.590880 1.564284 0.000000 16 C 4.485775 4.132277 3.638488 2.570808 1.400727 17 C 5.020440 5.152213 4.779725 3.834970 2.393579 18 C 5.400037 5.884521 5.161644 4.372934 2.808671 19 C 5.219636 5.715104 4.499676 3.891435 2.458700 20 C 4.642572 4.762416 3.213760 2.602691 1.397448 21 C 5.723405 4.681657 2.492442 1.488645 2.453244 22 C 6.859910 5.530353 3.544651 2.576389 3.642592 23 C 8.824521 7.156086 5.594083 4.738674 5.871615 24 C 9.040718 7.598138 5.646125 4.805864 5.798655 25 C 10.408261 9.021118 6.969350 6.183071 7.086708 26 C 11.486517 9.955486 8.065019 7.305785 8.291387 27 C 12.759890 11.281725 9.307565 8.573364 9.498059 28 C 13.056742 11.751649 9.591992 8.872839 9.663991 29 C 12.125404 10.978638 8.697028 7.980168 8.658141 30 C 10.781943 9.613688 7.356657 6.604608 7.320582 31 C 14.432225 13.158195 10.965995 10.269857 11.022736 32 H 1.079494 3.142612 4.476919 5.322360 5.025396 33 H 3.157938 1.078051 2.862291 3.445546 4.284665 34 H 4.637428 3.928262 3.887970 2.810299 2.186342 35 H 6.173722 6.831863 6.230598 5.457515 3.893471 36 H 6.010372 5.291414 2.897275 2.200203 2.694410 37 H 9.643478 7.866728 6.504673 5.684939 6.833805 38 H 11.434373 9.766819 8.089911 7.340451 8.419855 39 H 13.604939 12.042526 10.171030 9.450340 10.422793 40 H 12.537266 11.537927 9.166301 8.482159 9.036040 41 H 10.114923 9.111325 6.756803 6.014538 6.598163 42 H 3.766903 3.335310 1.085656 2.193132 2.868545 43 H 4.117238 2.752600 1.090235 2.161466 3.512579 16 17 18 19 20 16 C 0.000000 17 C 1.384997 0.000000 18 C 2.438209 1.391022 0.000000 19 C 2.830082 2.406267 1.395368 0.000000 20 C 2.385198 2.694274 2.352887 1.368534 0.000000 21 C 3.566726 4.690610 5.009386 4.318103 3.037059 22 C 4.516893 5.679143 6.118111 5.535833 4.328404 23 C 6.462325 7.649506 8.267128 7.846303 6.698235 24 C 6.582779 7.660144 8.047710 7.453170 6.350238 25 C 7.900336 8.890503 9.162831 8.504726 7.480215 26 C 9.020662 10.052752 10.419602 9.828529 8.788257 27 C 10.256225 11.227002 11.506775 10.869907 9.886312 28 C 10.504027 11.370930 11.483413 10.753244 9.857040 29 C 9.565328 10.363181 10.360874 9.561944 8.715160 30 C 8.232288 9.084365 9.146221 8.367823 7.454401 31 C 11.868744 12.689525 12.743491 11.991928 11.147477 32 H 5.137248 5.424143 5.660937 5.545669 5.200339 33 H 4.472606 5.631609 6.508609 6.389784 5.351170 34 H 1.081390 2.125503 3.397662 3.909728 3.392453 35 H 3.398918 2.132831 1.087715 2.180066 3.361601 36 H 3.965094 4.868595 4.880086 3.947898 2.738204 37 H 7.321061 8.515218 9.210349 8.860113 7.725200 38 H 9.057889 10.160950 10.662657 10.159506 9.071730 39 H 11.132516 12.130734 12.471306 11.875636 10.876671 40 H 9.984975 10.683657 10.543609 9.680765 8.929753 41 H 7.575822 8.353880 8.300798 7.451386 6.586209 42 H 4.112610 5.067568 5.156770 4.244069 2.994266 43 H 4.491161 5.726459 6.194314 5.542146 4.221156 21 22 23 24 25 21 C 0.000000 22 C 1.374532 0.000000 23 C 3.786108 2.427046 0.000000 24 C 3.526037 2.230973 1.417832 0.000000 25 C 4.814742 3.620547 2.565178 1.473846 0.000000 26 C 6.023327 4.736235 3.020849 2.508723 1.402999 27 C 7.230439 6.000336 4.406900 3.780332 2.424178 28 C 7.439798 6.356448 5.225926 4.271428 2.797714 29 C 6.505643 5.581167 4.983799 3.763873 2.423723 30 C 5.136734 4.196970 3.812235 2.485980 1.404026 31 C 8.822531 7.771739 6.629418 5.701253 4.227555 32 H 6.653578 7.843038 9.865661 10.038593 11.388651 33 H 4.697693 5.298982 6.607835 7.222698 8.661469 34 H 3.897222 4.622665 6.270075 6.620826 7.998689 35 H 6.051689 7.123616 9.224472 8.975990 10.034811 36 H 1.083505 2.079461 4.451071 3.858825 4.929926 37 H 4.832003 3.488981 1.079663 2.246110 2.943638 38 H 6.195617 4.842476 2.711027 2.746839 2.168198 39 H 8.156661 6.881039 5.053434 4.652481 3.404861 40 H 6.994408 6.226616 5.928605 4.630138 3.405267 41 H 4.527842 3.825902 4.096592 2.683053 2.152888 42 H 2.700778 3.871967 6.067099 5.874192 7.072670 43 H 2.747265 3.434003 5.146943 5.320891 6.635427 26 27 28 29 30 26 C 0.000000 27 C 1.387298 0.000000 28 C 2.412415 1.401965 0.000000 29 C 2.793852 2.430826 1.403693 0.000000 30 C 2.420457 2.793977 2.412514 1.385609 0.000000 31 C 3.719207 2.451744 1.429842 2.453593 3.719188 32 H 12.498702 13.757170 14.007286 13.032581 11.701430 33 H 9.479548 10.831266 11.416161 10.754386 9.393513 34 H 9.003039 10.291138 10.677337 9.852294 8.502285 35 H 11.291293 12.336450 12.260560 11.118130 9.953882 36 H 6.250360 7.333097 7.338205 6.255938 4.950634 37 H 2.878662 4.210056 5.261829 5.305266 4.321581 38 H 1.082086 2.126947 3.384122 3.875772 3.410021 39 H 2.145804 1.082206 2.158321 3.411733 3.876176 40 H 3.876272 3.411170 2.159274 1.082429 2.145201 41 H 3.399584 3.875562 3.394173 2.140944 1.081600 42 H 8.253843 9.411241 9.546655 8.551029 7.263561 43 H 7.616332 8.871618 9.256787 8.474485 7.153164 31 32 33 34 35 31 C 0.000000 32 H 15.370141 0.000000 33 H 12.831331 4.170648 0.000000 34 H 12.067081 5.357224 4.054479 0.000000 35 H 13.480474 6.288920 7.482325 4.255056 0.000000 36 H 8.659983 6.849128 5.472477 4.530149 5.872135 37 H 6.591826 10.699519 7.212322 7.020274 10.152680 38 H 4.576773 12.475143 9.187804 8.913036 11.562190 39 H 2.675515 14.621107 11.525047 11.098877 13.304365 40 H 2.676616 13.396003 11.399033 10.370719 11.243096 41 H 4.591807 10.988472 9.003510 7.960619 9.090853 42 H 10.872048 4.612411 3.830472 4.590941 6.189409 43 H 10.631485 5.145872 2.741076 4.562198 7.272198 36 37 38 39 40 36 H 0.000000 37 H 5.528060 0.000000 38 H 6.594391 2.207672 0.000000 39 H 8.326164 4.645617 2.445926 0.000000 40 H 6.589532 6.328850 4.958157 4.305777 0.000000 41 H 4.163020 4.814759 4.306011 4.957765 2.469680 42 H 2.681115 7.039612 8.408028 10.327692 8.907025 43 H 3.295285 5.976583 7.558310 9.674523 9.024363 41 42 43 41 H 0.000000 42 H 6.559474 0.000000 43 H 6.680245 1.776010 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): 0.3067974 0.0580179 0.0547798 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 2788.5644977129 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.37D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 9.92D-07 NBFU= 980 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1724 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2572 809. Error on total polarization charges = 0.02618 SCF Done: E(RB3LYP) = -1755.17857249 A.U. after 20 cycles NFock= 20 Conv=0.20D-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: 35 980 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 946 NOA= 74 NOB= 74 NVA= 872 NVB= 872 **** Warning!!: The largest alpha MO coefficient is 0.13187860D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31256927D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1724 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2572 809. 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 5 was old state 6 New state 6 was old state 7 New state 7 was old state 5 New state 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 114 NMult 100 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 0.2627 -1.2247 2.1610 6.2386 0.1220 2 -0.1118 0.4048 -0.9573 1.0928 0.0364 3 0.2655 -0.3821 1.1168 1.4637 0.0668 4 0.5273 0.1157 -1.7606 3.3913 0.1983 5 0.0683 0.1802 -0.1436 0.0578 0.0037 6 -0.0325 0.2124 0.2098 0.0902 0.0058 7 -0.1201 -0.0435 0.5171 0.2837 0.0191 8 -0.0477 0.0730 -0.0074 0.0077 0.0006 9 0.1385 0.0527 -0.4255 0.2030 0.0157 10 0.3065 0.0730 -0.6463 0.5170 0.0410 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0078 0.0362 -0.0635 0.0054 0.1227 2 0.0057 -0.0203 0.0476 0.0027 0.0362 3 -0.0181 0.0262 -0.0764 0.0069 0.0667 4 -0.0463 -0.0103 0.1542 0.0260 0.1978 5 -0.0067 -0.0174 0.0139 0.0005 0.0038 6 0.0033 -0.0206 -0.0204 0.0009 0.0059 7 0.0121 0.0045 -0.0522 0.0029 0.0191 8 0.0052 -0.0082 0.0007 0.0001 0.0006 9 -0.0156 -0.0062 0.0494 0.0027 0.0157 10 -0.0372 -0.0087 0.0767 0.0073 0.0412 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.2707 0.3517 0.2719 2 0.7583 -0.1550 -0.1729 3 -1.5185 0.2525 0.3638 4 2.0020 -1.3082 0.5453 5 0.7299 -0.1841 0.0721 6 0.0664 0.1362 -0.1196 7 -0.8453 0.3567 -0.1399 8 0.0465 0.0808 -0.1768 9 0.8846 -0.2818 -0.3057 10 1.1626 -0.7901 0.8475 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0541 1.1787 -1.5795 -0.0134 -0.2101 -0.6360 2 0.0423 -0.6187 1.1716 0.0048 0.1431 0.5258 3 -0.1320 0.7691 -1.9703 -0.2071 -0.2662 -0.8780 4 -0.4419 -0.1959 5.0473 -0.7088 -0.1595 2.1728 5 -0.1914 -0.4571 -0.3240 -0.1005 0.1681 -0.1718 6 0.0542 -0.4536 -0.5987 -0.0480 -0.0242 -0.6386 7 0.0856 0.1292 -2.0052 0.1846 0.0807 -0.6556 8 0.0457 -0.2383 0.0717 0.0264 0.0009 -0.0308 9 -0.2541 -0.1662 1.1282 -0.1775 0.1394 0.6066 10 -0.4918 -0.2222 1.6812 -0.5408 0.0335 0.8778 <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 46.9888 -40.1858 121.0258 42.6096 86.93 2 -13.8200 -7.7716 11.1435 -3.4827 91.02 3 8.2889 -1.4768 57.9590 21.5904 87.25 4 -54.1379 -0.3116 92.5821 12.7109 89.32 5 21.2392 -5.0612 -21.4099 -1.7440 92.31 6 0.4506 -1.6102 0.1352 -0.3415 91.42 7 -3.8083 -4.2600 -1.1166 -3.0616 91.51 8 -2.4032 -0.2062 -0.8540 -1.1544 106.46 9 -64.9990 -90.5071 -10.5817 -55.3626 122.21 10 91.2129 90.6418 -12.0189 56.6119 78.29 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) 1 236.0414 304.5635 -415.4823 41.7075 2 59.9615 44.3763 -117.0630 -4.2418 3 285.1601 68.2369 -287.3278 22.0231 4 -746.5541 107.0621 678.8776 13.1286 5 -35.2406 23.4673 7.3189 -1.4848 6 1.5247 -20.4510 17.7427 -0.3945 7 -71.8080 10.9796 51.1722 -3.2187 8 1.5663 -4.1747 -0.9265 -1.1783 9 -86.6552 10.4976 -91.9967 -56.0514 10 -251.9947 40.7743 387.3445 58.7080 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0020 -0.0443 -0.1372 0.1835 0.1224 2 -0.0006 -0.0082 -0.0456 0.0545 0.0363 3 -0.0048 -0.0100 -0.0853 0.1001 0.0668 4 -0.0244 -0.0012 -0.2715 0.2971 0.1981 5 -0.0005 -0.0031 -0.0020 0.0056 0.0037 6 -0.0001 -0.0044 -0.0043 0.0088 0.0058 7 -0.0015 -0.0002 -0.0270 0.0287 0.0191 8 -0.0002 -0.0006 -0.0000 0.0009 0.0006 9 -0.0022 -0.0003 -0.0210 0.0235 0.0157 10 -0.0114 -0.0006 -0.0496 0.0616 0.0411 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.7983 eV 1553.19 nm f=0.1220 =0.000 107 ->109 0.11055 108 ->109 0.77213 108 <-109 -0.33753 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.14923706 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 1.3605 eV 911.34 nm f=0.0364 =0.000 107 ->109 0.69653 108 ->109 -0.12553 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8633 eV 665.39 nm f=0.0668 =0.000 106 ->109 0.69751 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3867 eV 519.47 nm f=0.1983 =0.000 105 ->109 0.67794 108 ->110 -0.13676 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6048 eV 475.98 nm f=0.0037 =0.000 104 ->109 0.60753 108 ->110 0.35360 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6287 eV 471.66 nm f=0.0058 =0.000 104 ->109 -0.34049 105 ->109 0.16064 108 ->110 0.59354 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.7481 eV 451.17 nm f=0.0191 =0.000 103 ->109 0.70108 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.0740 eV 403.33 nm f=0.0006 =0.000 102 ->109 0.70427 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1505 eV 393.54 nm f=0.0157 =0.000 99 ->109 -0.13898 100 ->109 0.57785 101 ->109 0.37635 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.2340 eV 383.38 nm f=0.0410 =0.000 98 ->109 0.12408 99 ->109 0.17441 100 ->109 -0.33658 101 ->109 0.58049 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94172 -24.69297 -24.68132 -19.17026 -14.41664 Alpha occ. eigenvalues -- -14.36613 -14.35289 -14.33354 -14.32126 -10.29687 Alpha occ. eigenvalues -- -10.28474 -10.26970 -10.26860 -10.26016 -10.25651 Alpha occ. eigenvalues -- -10.25027 -10.25000 -10.24494 -10.23935 -10.23409 Alpha occ. eigenvalues -- -10.23078 -10.22778 -10.21592 -10.21365 -10.21299 Alpha occ. eigenvalues -- -10.21073 -10.20636 -10.19202 -10.18029 -10.14841 Alpha occ. eigenvalues -- -8.02559 -5.98784 -5.98421 -5.98309 -1.22580 Alpha occ. eigenvalues -- -1.20953 -1.09668 -1.07999 -1.01890 -0.93573 Alpha occ. eigenvalues -- -0.92371 -0.90120 -0.87782 -0.86254 -0.85800 Alpha occ. eigenvalues -- -0.85195 -0.82029 -0.78770 -0.78624 -0.75684 Alpha occ. eigenvalues -- -0.74627 -0.73410 -0.68612 -0.67710 -0.64782 Alpha occ. eigenvalues -- -0.64538 -0.62951 -0.61977 -0.61752 -0.60776 Alpha occ. eigenvalues -- -0.59617 -0.58181 -0.56521 -0.56031 -0.54409 Alpha occ. eigenvalues -- -0.53444 -0.52770 -0.51768 -0.50860 -0.50434 Alpha occ. eigenvalues -- -0.49505 -0.48397 -0.47514 -0.47314 -0.46942 Alpha occ. eigenvalues -- -0.46861 -0.45729 -0.45481 -0.44928 -0.44562 Alpha occ. eigenvalues -- -0.44064 -0.43714 -0.43205 -0.42518 -0.42425 Alpha occ. eigenvalues -- -0.41984 -0.40549 -0.39762 -0.39124 -0.38967 Alpha occ. eigenvalues -- -0.38724 -0.38001 -0.37086 -0.35953 -0.35848 Alpha occ. eigenvalues -- -0.35041 -0.34125 -0.33798 -0.33075 -0.32785 Alpha occ. eigenvalues -- -0.30844 -0.30147 -0.29173 -0.28541 -0.27390 Alpha occ. eigenvalues -- -0.26337 -0.24525 -0.20250 Alpha virt. eigenvalues -- -0.17125 -0.09386 -0.04767 -0.03643 -0.02307 Alpha virt. eigenvalues -- -0.02091 -0.01822 -0.01199 -0.00593 -0.00412 Alpha virt. eigenvalues -- 0.00163 0.00505 0.00729 0.00881 0.01155 Alpha virt. eigenvalues -- 0.01296 0.01966 0.02144 0.02575 0.02844 Alpha virt. eigenvalues -- 0.03086 0.03394 0.03783 0.03990 0.04520 Alpha virt. eigenvalues -- 0.04646 0.04947 0.05154 0.05718 0.05844 Alpha virt. eigenvalues -- 0.06173 0.06369 0.06591 0.07020 0.07338 Alpha virt. eigenvalues -- 0.07499 0.07752 0.08089 0.08329 0.08467 Alpha virt. eigenvalues -- 0.08760 0.09196 0.09678 0.09761 0.10102 Alpha virt. eigenvalues -- 0.10354 0.10417 0.10559 0.10664 0.11086 Alpha virt. eigenvalues -- 0.11405 0.11423 0.11874 0.12105 0.12260 Alpha virt. eigenvalues -- 0.12415 0.12472 0.12566 0.12812 0.12940 Alpha virt. eigenvalues -- 0.12990 0.13310 0.13441 0.13620 0.13843 Alpha virt. eigenvalues -- 0.13939 0.14195 0.14366 0.14682 0.14909 Alpha virt. eigenvalues -- 0.15174 0.15458 0.15514 0.15905 0.15933 Alpha virt. eigenvalues -- 0.16297 0.16545 0.16763 0.17150 0.17429 Alpha virt. eigenvalues -- 0.17615 0.18088 0.18241 0.18367 0.18551 Alpha virt. eigenvalues -- 0.18584 0.18786 0.19104 0.19399 0.19536 Alpha virt. eigenvalues -- 0.19837 0.20129 0.20322 0.20436 0.20685 Alpha virt. eigenvalues -- 0.20945 0.21361 0.21578 0.21960 0.22118 Alpha virt. eigenvalues -- 0.22296 0.22615 0.22639 0.22964 0.23090 Alpha virt. eigenvalues -- 0.23465 0.23633 0.23701 0.23943 0.24287 Alpha virt. eigenvalues -- 0.24588 0.24712 0.24843 0.25196 0.25432 Alpha virt. eigenvalues -- 0.25511 0.25727 0.25966 0.26333 0.26412 Alpha virt. eigenvalues -- 0.26794 0.26933 0.27107 0.27455 0.27796 Alpha virt. eigenvalues -- 0.27922 0.28227 0.28448 0.28602 0.28687 Alpha virt. eigenvalues -- 0.29083 0.29402 0.29674 0.29986 0.29995 Alpha virt. eigenvalues -- 0.30396 0.30511 0.30906 0.31266 0.31726 Alpha virt. eigenvalues -- 0.31850 0.32191 0.32295 0.32742 0.33175 Alpha virt. eigenvalues -- 0.33384 0.33747 0.33876 0.34081 0.34621 Alpha virt. eigenvalues -- 0.34730 0.35146 0.35485 0.35634 0.35836 Alpha virt. eigenvalues -- 0.36527 0.36635 0.36844 0.37434 0.37729 Alpha virt. eigenvalues -- 0.37769 0.37915 0.38743 0.38972 0.39268 Alpha virt. eigenvalues -- 0.39600 0.40054 0.40478 0.40666 0.40823 Alpha virt. eigenvalues -- 0.40888 0.41660 0.42039 0.42319 0.42630 Alpha virt. eigenvalues -- 0.43189 0.43376 0.43527 0.43756 0.44274 Alpha virt. eigenvalues -- 0.44492 0.44707 0.45324 0.45856 0.46048 Alpha virt. eigenvalues -- 0.46382 0.46467 0.47136 0.47397 0.47671 Alpha virt. eigenvalues -- 0.47760 0.48241 0.48854 0.49391 0.49837 Alpha virt. eigenvalues -- 0.50243 0.50369 0.50555 0.51256 0.51584 Alpha virt. eigenvalues -- 0.51899 0.52389 0.52561 0.52947 0.53396 Alpha virt. eigenvalues -- 0.53979 0.54252 0.54440 0.55090 0.55628 Alpha virt. eigenvalues -- 0.55863 0.56053 0.56674 0.56881 0.57238 Alpha virt. eigenvalues -- 0.57457 0.57691 0.57788 0.58184 0.58841 Alpha virt. eigenvalues -- 0.59045 0.59571 0.59812 0.60142 0.60555 Alpha virt. eigenvalues -- 0.60870 0.61120 0.61686 0.61808 0.62385 Alpha virt. eigenvalues -- 0.62843 0.63340 0.63495 0.64052 0.64134 Alpha virt. eigenvalues -- 0.64623 0.65004 0.65532 0.65758 0.65928 Alpha virt. eigenvalues -- 0.66098 0.66686 0.66919 0.67260 0.67440 Alpha virt. eigenvalues -- 0.67931 0.68512 0.68762 0.69015 0.69288 Alpha virt. eigenvalues -- 0.69519 0.69837 0.70063 0.70468 0.71636 Alpha virt. eigenvalues -- 0.71727 0.72170 0.72331 0.72528 0.72930 Alpha virt. eigenvalues -- 0.73183 0.73461 0.73770 0.74354 0.74502 Alpha virt. eigenvalues -- 0.74691 0.75008 0.75401 0.75623 0.75808 Alpha virt. eigenvalues -- 0.75972 0.76445 0.76991 0.77253 0.77548 Alpha virt. eigenvalues -- 0.77702 0.78104 0.78394 0.78788 0.79331 Alpha virt. eigenvalues -- 0.79708 0.79986 0.80576 0.80687 0.81038 Alpha virt. eigenvalues -- 0.81788 0.82162 0.82301 0.82769 0.83008 Alpha virt. eigenvalues -- 0.83333 0.83874 0.84255 0.84836 0.85160 Alpha virt. eigenvalues -- 0.85529 0.85727 0.86035 0.86776 0.87123 Alpha virt. eigenvalues -- 0.87226 0.87513 0.87846 0.88295 0.88441 Alpha virt. eigenvalues -- 0.88707 0.88994 0.89337 0.89654 0.89783 Alpha virt. eigenvalues -- 0.90239 0.90418 0.90804 0.91318 0.91513 Alpha virt. eigenvalues -- 0.92077 0.92766 0.93141 0.93360 0.93569 Alpha virt. eigenvalues -- 0.94267 0.94480 0.94807 0.95019 0.95322 Alpha virt. eigenvalues -- 0.95685 0.95836 0.96689 0.97178 0.97264 Alpha virt. eigenvalues -- 0.98028 0.98474 0.98878 0.99150 0.99794 Alpha virt. eigenvalues -- 1.00000 1.00424 1.00781 1.01397 1.01886 Alpha virt. eigenvalues -- 1.02388 1.03464 1.03612 1.04194 1.04457 Alpha virt. eigenvalues -- 1.04568 1.05154 1.05314 1.06055 1.07608 Alpha virt. eigenvalues -- 1.07778 1.08331 1.08804 1.08938 1.09583 Alpha virt. eigenvalues -- 1.09863 1.10234 1.10628 1.11306 1.11511 Alpha virt. eigenvalues -- 1.11958 1.12362 1.13295 1.14292 1.14912 Alpha virt. eigenvalues -- 1.15539 1.16419 1.16864 1.17518 1.18015 Alpha virt. eigenvalues -- 1.18345 1.18738 1.19855 1.20395 1.20751 Alpha virt. eigenvalues -- 1.21238 1.22078 1.22599 1.23157 1.23628 Alpha virt. eigenvalues -- 1.24121 1.24758 1.25015 1.26071 1.26463 Alpha virt. eigenvalues -- 1.26821 1.27710 1.28511 1.28674 1.29580 Alpha virt. eigenvalues -- 1.29768 1.30633 1.30918 1.31197 1.31300 Alpha virt. eigenvalues -- 1.32023 1.32513 1.33870 1.34526 1.35039 Alpha virt. eigenvalues -- 1.35295 1.36147 1.37481 1.39005 1.39143 Alpha virt. eigenvalues -- 1.39778 1.40019 1.40536 1.41192 1.41577 Alpha virt. eigenvalues -- 1.42208 1.42280 1.42467 1.43557 1.43859 Alpha virt. eigenvalues -- 1.44559 1.45065 1.45474 1.46203 1.47122 Alpha virt. eigenvalues -- 1.47801 1.48033 1.48869 1.49002 1.50174 Alpha virt. eigenvalues -- 1.50911 1.51454 1.52100 1.53067 1.53513 Alpha virt. eigenvalues -- 1.53938 1.54420 1.54634 1.55668 1.56240 Alpha virt. eigenvalues -- 1.57310 1.57948 1.58372 1.60206 1.60909 Alpha virt. eigenvalues -- 1.61679 1.62635 1.62996 1.63321 1.65813 Alpha virt. eigenvalues -- 1.66426 1.66625 1.67936 1.68125 1.68910 Alpha virt. eigenvalues -- 1.69717 1.69946 1.71863 1.72207 1.73048 Alpha virt. eigenvalues -- 1.73145 1.74003 1.75481 1.75976 1.76886 Alpha virt. eigenvalues -- 1.77951 1.79236 1.79579 1.79771 1.80699 Alpha virt. eigenvalues -- 1.81887 1.83092 1.83721 1.84592 1.85705 Alpha virt. eigenvalues -- 1.86174 1.86368 1.87274 1.88287 1.89936 Alpha virt. eigenvalues -- 1.90112 1.94380 1.95439 1.95660 1.96088 Alpha virt. eigenvalues -- 1.96439 1.97161 1.98190 1.98848 1.99885 Alpha virt. eigenvalues -- 2.01499 2.02188 2.02976 2.03414 2.03643 Alpha virt. eigenvalues -- 2.04344 2.04741 2.05850 2.07299 2.07705 Alpha virt. eigenvalues -- 2.08534 2.09330 2.10621 2.11414 2.12259 Alpha virt. eigenvalues -- 2.12957 2.13717 2.14672 2.16012 2.18228 Alpha virt. eigenvalues -- 2.19261 2.21299 2.21962 2.23010 2.24222 Alpha virt. eigenvalues -- 2.24751 2.26663 2.28161 2.28475 2.29446 Alpha virt. eigenvalues -- 2.30141 2.31877 2.33498 2.34391 2.36621 Alpha virt. eigenvalues -- 2.38348 2.39970 2.41885 2.43036 2.43328 Alpha virt. eigenvalues -- 2.44477 2.44916 2.46103 2.48194 2.49063 Alpha virt. eigenvalues -- 2.50880 2.51261 2.53434 2.54154 2.54752 Alpha virt. eigenvalues -- 2.56869 2.57883 2.58572 2.61331 2.62489 Alpha virt. eigenvalues -- 2.63031 2.64151 2.66347 2.68254 2.70124 Alpha virt. eigenvalues -- 2.70808 2.72480 2.73514 2.75063 2.76429 Alpha virt. eigenvalues -- 2.78224 2.79779 2.80057 2.81277 2.82586 Alpha virt. eigenvalues -- 2.83105 2.84856 2.85491 2.86999 2.87962 Alpha virt. eigenvalues -- 2.88198 2.88530 2.89305 2.89536 2.90528 Alpha virt. eigenvalues -- 2.91882 2.92208 2.92996 2.93529 2.94671 Alpha virt. eigenvalues -- 2.95610 2.96228 2.97188 2.98366 2.99649 Alpha virt. eigenvalues -- 3.01171 3.02302 3.03075 3.05116 3.05470 Alpha virt. eigenvalues -- 3.06276 3.07245 3.10653 3.10895 3.11837 Alpha virt. eigenvalues -- 3.12361 3.12580 3.13074 3.13916 3.14238 Alpha virt. eigenvalues -- 3.14993 3.15712 3.18977 3.20027 3.21133 Alpha virt. eigenvalues -- 3.21709 3.22733 3.23479 3.23969 3.24149 Alpha virt. eigenvalues -- 3.25655 3.26163 3.27007 3.27772 3.28635 Alpha virt. eigenvalues -- 3.30269 3.31027 3.31404 3.31645 3.32479 Alpha virt. eigenvalues -- 3.34188 3.34569 3.35262 3.36406 3.37807 Alpha virt. eigenvalues -- 3.38073 3.38805 3.39033 3.39727 3.40345 Alpha virt. eigenvalues -- 3.40568 3.40845 3.41472 3.42062 3.42204 Alpha virt. eigenvalues -- 3.42977 3.43178 3.44041 3.44773 3.45335 Alpha virt. eigenvalues -- 3.45732 3.45870 3.46668 3.46804 3.47724 Alpha virt. eigenvalues -- 3.48045 3.48770 3.50663 3.51265 3.51463 Alpha virt. eigenvalues -- 3.52016 3.52556 3.53075 3.53985 3.54794 Alpha virt. eigenvalues -- 3.55237 3.56225 3.57152 3.57916 3.58659 Alpha virt. eigenvalues -- 3.58747 3.59371 3.59697 3.59797 3.60342 Alpha virt. eigenvalues -- 3.61390 3.62065 3.62606 3.63164 3.63482 Alpha virt. eigenvalues -- 3.63970 3.64362 3.64882 3.65390 3.66070 Alpha virt. eigenvalues -- 3.66998 3.67880 3.69253 3.69374 3.69784 Alpha virt. eigenvalues -- 3.70669 3.70942 3.71953 3.73065 3.73953 Alpha virt. eigenvalues -- 3.75116 3.75562 3.76002 3.76638 3.77939 Alpha virt. eigenvalues -- 3.79548 3.80690 3.81704 3.81927 3.82301 Alpha virt. eigenvalues -- 3.83718 3.85064 3.85986 3.86483 3.86897 Alpha virt. eigenvalues -- 3.87949 3.89494 3.90197 3.91413 3.91784 Alpha virt. eigenvalues -- 3.92828 3.93784 3.96080 3.96792 3.97719 Alpha virt. eigenvalues -- 3.98158 3.98745 3.99541 4.00046 4.00478 Alpha virt. eigenvalues -- 4.00956 4.02513 4.05180 4.05515 4.06024 Alpha virt. eigenvalues -- 4.06390 4.06774 4.07958 4.10310 4.10968 Alpha virt. eigenvalues -- 4.11585 4.12446 4.13011 4.14061 4.16475 Alpha virt. eigenvalues -- 4.18840 4.19292 4.22828 4.24181 4.26588 Alpha virt. eigenvalues -- 4.30664 4.38617 4.39017 4.42389 4.48378 Alpha virt. eigenvalues -- 4.50973 4.52322 4.53405 4.60816 4.61115 Alpha virt. eigenvalues -- 4.62921 4.65788 4.71034 4.76049 4.76940 Alpha virt. eigenvalues -- 4.78841 4.80332 4.81211 4.84304 4.85289 Alpha virt. eigenvalues -- 4.94053 4.96781 4.97685 4.98701 5.00432 Alpha virt. eigenvalues -- 5.01892 5.03781 5.05527 5.09286 5.10942 Alpha virt. eigenvalues -- 5.10963 5.11323 5.14799 5.15472 5.17990 Alpha virt. eigenvalues -- 5.21116 5.23957 5.25640 5.27329 5.29906 Alpha virt. eigenvalues -- 5.30969 5.35372 5.39144 5.45363 5.51643 Alpha virt. eigenvalues -- 5.53709 5.55840 5.58490 5.63649 5.75323 Alpha virt. eigenvalues -- 5.77135 5.87331 5.93020 6.36185 6.46192 Alpha virt. eigenvalues -- 6.50135 6.59770 6.73674 6.77852 6.95068 Alpha virt. eigenvalues -- 6.99805 7.12164 7.18813 7.40823 8.16129 Alpha virt. eigenvalues -- 8.24307 8.25350 8.26843 8.28935 8.31932 Alpha virt. eigenvalues -- 8.32878 8.33868 8.34192 8.36452 8.39036 Alpha virt. eigenvalues -- 8.41419 8.42060 8.44377 8.47723 8.49768 Alpha virt. eigenvalues -- 8.50650 8.51596 8.52123 8.54871 8.55209 Alpha virt. eigenvalues -- 8.55688 8.57679 8.63693 8.65534 8.65694 Alpha virt. eigenvalues -- 8.68366 8.70305 8.73422 8.73884 8.74811 Alpha virt. eigenvalues -- 8.75166 8.75934 8.76642 8.78676 8.82890 Alpha virt. eigenvalues -- 8.83676 8.87346 8.91256 8.96346 9.08141 Alpha virt. eigenvalues -- 9.14747 9.19119 9.21053 9.24830 9.27179 Alpha virt. eigenvalues -- 9.48920 9.56127 9.73985 9.76564 17.27507 Alpha virt. eigenvalues -- 17.69230 17.79599 23.68343 23.69445 23.81088 Alpha virt. eigenvalues -- 23.89595 23.91443 23.95552 24.02005 24.02932 Alpha virt. eigenvalues -- 24.03931 24.04300 24.05112 24.07907 24.08155 Alpha virt. eigenvalues -- 24.10357 24.14974 24.16513 24.18055 24.18713 Alpha virt. eigenvalues -- 24.20057 24.23370 24.25634 35.59617 35.60389 Alpha virt. eigenvalues -- 35.71281 35.72135 35.87927 50.08810 66.86371 Alpha virt. eigenvalues -- 66.90533 189.37659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.103652 -0.000101 -0.002387 -0.017049 -0.024916 0.000925 2 F -0.000101 9.376665 0.000190 0.000884 0.001991 0.000228 3 F -0.002387 0.000190 9.297942 -0.005067 -0.000732 0.000021 4 O -0.017049 0.000884 -0.005067 8.381129 0.086779 -0.002363 5 H -0.024916 0.001991 -0.000732 0.086779 0.568427 -0.001149 6 N 0.000925 0.000228 0.000021 -0.002363 -0.001149 7.004561 7 N 0.003616 -0.000171 -0.009088 0.000597 0.000961 -0.010524 8 N 0.012263 0.000292 -0.003083 0.020452 -0.036318 0.029287 9 N -0.077885 -0.000010 -0.002139 0.006608 0.007106 -0.000022 10 N 0.000013 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.001014 -0.001622 0.001351 0.003943 -0.004159 0.240990 12 C -0.004457 -0.000838 -0.000283 -0.000112 0.020455 0.203602 13 C -0.133142 -0.000126 0.064762 -0.153791 0.088107 -0.025219 14 C -0.714790 0.013870 -0.216878 0.384144 -0.058240 0.033979 15 C -0.094516 -0.021494 -0.069265 -0.190933 0.176302 -0.024970 16 C -0.031138 -0.074048 0.011194 0.014983 -0.023929 0.000156 17 C -0.034441 0.360108 0.000589 0.167645 -0.104672 -0.003686 18 C -0.014461 -0.266470 0.039925 0.026418 0.032052 -0.003480 19 C 0.047463 -0.016057 -0.078609 0.011725 -0.036014 0.006821 20 C 0.136952 0.000398 0.216838 0.022327 -0.009799 0.004465 21 C -0.075979 0.006770 -0.004706 -0.011551 -0.092319 0.023098 22 C 0.057585 -0.000455 0.085145 -0.257944 0.017077 0.013245 23 C -2.251601 -0.000018 0.000027 0.068023 0.020837 -0.000234 24 C 1.532098 -0.000092 0.004408 -0.076583 0.064460 0.000726 25 C 0.279783 -0.000001 -0.000814 -0.005372 0.000900 0.000009 26 C -0.271237 -0.000000 0.000023 -0.001599 0.002017 0.000000 27 C -0.100120 0.000000 -0.000002 0.000003 -0.000232 -0.000000 28 C -0.013174 -0.000000 -0.000009 -0.000036 0.000001 0.000000 29 C 0.005115 0.000000 0.000031 0.000236 0.000348 0.000000 30 C 0.269456 0.000000 0.000402 -0.000681 -0.001216 0.000005 31 C -0.007516 0.000000 -0.000000 0.000001 0.000003 -0.000000 32 H 0.000055 -0.000027 0.000278 -0.000458 -0.000359 -0.015699 33 H -0.001638 -0.000001 0.000130 -0.002291 -0.001395 -0.001182 34 H 0.027683 -0.021231 -0.003433 0.009476 -0.032386 -0.000578 35 H -0.000120 -0.009947 -0.003017 -0.000377 0.000417 -0.000024 36 H 0.060261 -0.000179 0.023489 0.015939 -0.000461 -0.000857 37 H -0.176977 0.000001 -0.000025 0.002664 0.001456 -0.000002 38 H 0.001792 -0.000000 0.000005 -0.000273 -0.000142 0.000000 39 H -0.000065 0.000000 -0.000000 0.000004 0.000008 -0.000000 40 H -0.000647 -0.000000 0.000004 0.000003 0.000005 -0.000000 41 H 0.009818 0.000001 -0.000078 -0.000228 -0.000370 0.000003 42 H 0.010119 0.000101 -0.021986 0.007750 -0.004237 0.003772 43 H -0.028111 -0.000086 0.002933 -0.000991 -0.000392 -0.001027 7 8 9 10 11 12 1 S 0.003616 0.012263 -0.077885 0.000013 -0.001014 -0.004457 2 F -0.000171 0.000292 -0.000010 0.000000 -0.001622 -0.000838 3 F -0.009088 -0.003083 -0.002139 0.000000 0.001351 -0.000283 4 O 0.000597 0.020452 0.006608 0.000000 0.003943 -0.000112 5 H 0.000961 -0.036318 0.007106 0.000000 -0.004159 0.020455 6 N -0.010524 0.029287 -0.000022 -0.000000 0.240990 0.203602 7 N 7.106114 0.081185 0.000207 0.000000 0.282894 -0.136232 8 N 0.081185 6.508182 -0.000932 0.000000 -0.090035 0.393927 9 N 0.000207 -0.000932 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0.178709 -0.313569 25 C 6.544825 0.932120 -0.974484 -0.155843 -0.645993 0.677148 26 C 0.932120 8.084388 -0.205037 0.704315 -0.956732 0.105145 27 C -0.974484 -0.205037 7.695717 -0.153031 -0.731635 -0.469896 28 C -0.155843 0.704315 -0.153031 7.873357 0.097880 0.439467 29 C -0.645993 -0.956732 -0.731635 0.097880 7.606246 -0.528465 30 C 0.677148 0.105145 -0.469896 0.439467 -0.528465 6.910756 31 C -0.790420 -0.620952 0.710793 -3.324477 0.057153 -0.213257 32 H 0.000004 0.000002 0.000000 0.000000 -0.000000 -0.000003 33 H -0.000171 -0.000049 -0.000009 -0.000001 0.000007 -0.000029 34 H 0.000174 -0.000489 -0.000036 -0.000002 -0.000001 0.000645 35 H -0.000023 -0.000010 -0.000000 -0.000000 0.000005 0.000001 36 H 0.035123 0.010597 0.002367 0.001748 -0.017562 -0.000270 37 H -0.030693 -0.064366 -0.027764 -0.007808 0.035737 -0.027194 38 H -0.102885 0.587348 0.046329 0.067545 -0.085200 0.046192 39 H 0.049252 -0.039362 0.396310 -0.063475 0.034848 -0.026153 40 H 0.016968 -0.012304 0.028069 -0.039306 0.428158 -0.066100 41 H -0.059243 0.021001 -0.016881 0.016450 0.006765 0.451014 42 H -0.000678 0.000171 -0.000192 0.000035 0.000305 0.001334 43 H 0.000810 0.002982 0.000630 0.000020 -0.000660 -0.004107 31 32 33 34 35 36 1 S -0.007516 0.000055 -0.001638 0.027683 -0.000120 0.060261 2 F 0.000000 -0.000027 -0.000001 -0.021231 -0.009947 -0.000179 3 F -0.000000 0.000278 0.000130 -0.003433 -0.003017 0.023489 4 O 0.000001 -0.000458 -0.002291 0.009476 -0.000377 0.015939 5 H 0.000003 -0.000359 -0.001395 -0.032386 0.000417 -0.000461 6 N -0.000000 -0.015699 -0.001182 -0.000578 -0.000024 -0.000857 7 N -0.000000 -0.040139 -0.005512 -0.001093 -0.000804 -0.007808 8 N -0.000000 0.021198 -0.017110 0.018395 -0.000452 -0.008739 9 N -0.001681 -0.000010 0.000119 -0.001202 0.000033 -0.057845 10 N -0.098742 -0.000000 -0.000000 0.000000 0.000000 0.000001 11 C 0.000000 0.399144 -0.011431 0.001637 0.000214 0.000046 12 C 0.000000 -0.016860 0.397440 -0.008769 0.000098 0.003340 13 C 0.000089 0.025680 0.047768 -0.079155 0.000985 0.194102 14 C 0.000173 -0.010315 -0.009932 -0.095863 0.009862 -0.206524 15 C -0.000067 0.001800 -0.020317 -0.124320 0.017236 -0.071839 16 C 0.000041 -0.004570 0.006016 0.441359 -0.019991 -0.008665 17 C 0.000011 0.001197 0.008721 -0.016320 -0.121510 0.037313 18 C -0.000004 -0.000705 0.000847 -0.069442 0.431800 -0.004189 19 C -0.000006 -0.004568 -0.005091 0.102165 -0.020666 0.068253 20 C -0.000146 -0.000599 -0.005202 0.013987 0.006173 -0.002221 21 C 0.002232 0.002104 -0.002272 0.074175 -0.002840 0.177355 22 C 0.001969 0.000678 0.004293 0.033104 -0.001278 -0.044686 23 C -0.001701 0.000048 0.000917 -0.011921 0.000005 -0.060798 24 C 0.068500 0.000088 -0.000806 0.000655 -0.000287 -0.015515 25 C -0.790420 0.000004 -0.000171 0.000174 -0.000023 0.035123 26 C -0.620952 0.000002 -0.000049 -0.000489 -0.000010 0.010597 27 C 0.710793 0.000000 -0.000009 -0.000036 -0.000000 0.002367 28 C -3.324477 0.000000 -0.000001 -0.000002 -0.000000 0.001748 29 C 0.057153 -0.000000 0.000007 -0.000001 0.000005 -0.017562 30 C -0.213257 -0.000003 -0.000029 0.000645 0.000001 -0.000270 31 C 10.982789 0.000000 0.000000 -0.000002 -0.000000 -0.000117 32 H 0.000000 0.619553 0.002798 0.000087 -0.000122 0.000271 33 H 0.000000 0.002798 0.596782 -0.001159 -0.000010 0.000087 34 H -0.000002 0.000087 -0.001159 0.740018 0.000949 -0.003485 35 H -0.000000 -0.000122 -0.000010 0.000949 0.664360 -0.000248 36 H -0.000117 0.000271 0.000087 -0.003485 -0.000248 0.854508 37 H 0.001980 -0.000000 0.000193 -0.000355 0.000001 -0.003519 38 H 0.006450 0.000000 -0.000011 -0.000011 -0.000000 0.001370 39 H -0.063417 -0.000000 0.000000 0.000000 0.000000 -0.000067 40 H -0.042869 -0.000000 0.000000 -0.000002 0.000000 0.000239 41 H 0.000227 -0.000000 -0.000019 0.000176 -0.000005 -0.007859 42 H 0.000007 -0.000723 0.008437 0.004517 -0.000225 -0.043151 43 H 0.000012 0.000863 -0.012354 -0.005307 0.000096 0.004250 37 38 39 40 41 42 1 S -0.176977 0.001792 -0.000065 -0.000647 0.009818 0.010119 2 F 0.000001 -0.000000 0.000000 -0.000000 0.000001 0.000101 3 F -0.000025 0.000005 -0.000000 0.000004 -0.000078 -0.021986 4 O 0.002664 -0.000273 0.000004 0.000003 -0.000228 0.007750 5 H 0.001456 -0.000142 0.000008 0.000005 -0.000370 -0.004237 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000003 0.003772 7 N 0.000027 -0.000003 0.000000 -0.000000 0.000039 0.023885 8 N 0.000001 -0.000009 -0.000000 -0.000001 0.000094 0.012047 9 N 0.010020 0.004528 -0.000365 0.000736 -0.022598 0.001404 10 N 0.000020 -0.000039 -0.001621 -0.001494 -0.000032 -0.000000 11 C -0.000005 0.000002 -0.000000 -0.000000 0.000004 0.004020 12 C -0.000096 -0.000021 0.000000 0.000001 -0.000065 -0.023591 13 C -0.002478 0.001143 -0.000032 0.000053 -0.003189 0.127577 14 C 0.037686 -0.012953 0.000525 0.000998 -0.018911 -0.089859 15 C 0.002152 -0.000868 0.000028 0.000133 -0.004830 -0.158184 16 C 0.002764 -0.000423 0.000007 -0.000005 0.000748 0.026117 17 C 0.000754 -0.000081 0.000001 0.000006 -0.000139 0.010232 18 C 0.000024 -0.000002 -0.000000 -0.000001 -0.000157 0.004254 19 C 0.000196 -0.000079 0.000003 -0.000075 0.002258 -0.001264 20 C -0.001044 -0.000007 0.000002 -0.000098 0.002132 0.032127 21 C 0.014753 -0.001371 0.000078 0.001499 -0.017961 0.175677 22 C 0.095996 -0.104742 0.010818 0.006451 0.007174 0.119510 23 C 0.622431 -0.113613 0.016356 0.006176 -0.024274 -0.006184 24 C -0.265939 0.033466 0.014551 0.005726 0.010401 0.027240 25 C -0.030693 -0.102885 0.049252 0.016968 -0.059243 -0.000678 26 C -0.064366 0.587348 -0.039362 -0.012304 0.021001 0.000171 27 C -0.027764 0.046329 0.396310 0.028069 -0.016881 -0.000192 28 C -0.007808 0.067545 -0.063475 -0.039306 0.016450 0.000035 29 C 0.035737 -0.085200 0.034848 0.428158 0.006765 0.000305 30 C -0.027194 0.046192 -0.026153 -0.066100 0.451014 0.001334 31 C 0.001980 0.006450 -0.063417 -0.042869 0.000227 0.000007 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000723 33 H 0.000193 -0.000011 0.000000 0.000000 -0.000019 0.008437 34 H -0.000355 -0.000011 0.000000 -0.000002 0.000176 0.004517 35 H 0.000001 -0.000000 0.000000 0.000000 -0.000005 -0.000225 36 H -0.003519 0.001370 -0.000067 0.000239 -0.007859 -0.043151 37 H 0.779738 -0.054019 0.003726 0.000098 -0.003155 -0.000031 38 H -0.054019 0.707673 -0.019890 0.001105 -0.000061 0.000007 39 H 0.003726 -0.019890 0.610470 -0.000218 0.001116 -0.000001 40 H 0.000098 0.001105 -0.000218 0.606401 -0.016978 -0.000010 41 H -0.003155 -0.000061 0.001116 -0.016978 0.666226 0.000414 42 H -0.000031 0.000007 -0.000001 -0.000010 0.000414 0.731113 43 H 0.000269 0.000185 -0.000008 0.000014 -0.000417 -0.064380 43 1 S -0.028111 2 F -0.000086 3 F 0.002933 4 O -0.000991 5 H -0.000392 6 N -0.001027 7 N 0.005427 8 N -0.064088 9 N -0.003620 10 N 0.000000 11 C -0.007607 12 C -0.001355 13 C 0.526124 14 C -0.000122 15 C 0.024906 16 C -0.028787 17 C -0.004000 18 C -0.001343 19 C -0.010738 20 C -0.021116 21 C -0.015405 22 C -0.033306 23 C 0.034067 24 C -0.024853 25 C 0.000810 26 C 0.002982 27 C 0.000630 28 C 0.000020 29 C -0.000660 30 C -0.004107 31 C 0.000012 32 H 0.000863 33 H -0.012354 34 H -0.005307 35 H 0.000096 36 H 0.004250 37 H 0.000269 38 H 0.000185 39 H -0.000008 40 H 0.000014 41 H -0.000417 42 H -0.064380 43 H 0.635977 Mulliken charges: 1 1 S -0.481167 2 F -0.348525 3 F -0.328082 4 O -0.504031 5 H 0.343729 6 N -0.474877 7 N -0.348728 8 N 0.179501 9 N -0.209996 10 N -0.286895 11 C 0.297702 12 C 0.341825 13 C -0.280093 14 C 1.129995 15 C 0.873046 16 C -0.286739 17 C -0.162877 18 C 0.380827 19 C -1.011911 20 C 0.043197 21 C -0.267253 22 C 0.641824 23 C 0.831973 24 C -0.445885 25 C 0.621197 26 C -0.332468 27 C -0.349674 28 C 0.896873 29 C -0.295511 30 C -0.052410 31 C -0.667057 32 H 0.019307 33 H 0.023440 34 H 0.007360 35 H 0.049721 36 H 0.075944 37 H 0.052785 38 H -0.008438 39 H 0.076570 40 H 0.077267 41 H 0.001389 42 H 0.082524 43 H 0.094617 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.481167 2 F -0.348525 3 F -0.328082 4 O -0.160302 6 N -0.474877 7 N -0.348728 8 N 0.179501 9 N -0.209996 10 N -0.286895 11 C 0.317010 12 C 0.365265 13 C -0.102953 14 C 1.129995 15 C 0.873046 16 C -0.279379 17 C -0.162877 18 C 0.430548 19 C -1.011911 20 C 0.043197 21 C -0.191308 22 C 0.641824 23 C 0.884758 24 C -0.445885 25 C 0.621197 26 C -0.340905 27 C -0.273104 28 C 0.896873 29 C -0.218243 30 C -0.051021 31 C -0.667057 Electronic spatial extent (au): = 102065.5974 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0522 Y= -14.6416 Z= 13.2310 Tot= 19.7621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.1068 YY= -410.8812 ZZ= -109.3654 XY= -11.9451 XZ= 52.1908 YZ= -10.8793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.6777 YY= -175.0967 ZZ= 126.4190 XY= -11.9451 XZ= 52.1908 YZ= -10.8793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1184.2407 YYY= -6978.6386 ZZZ= -4564.0715 XYY= -653.4005 XXY= -1447.1160 XXZ= -1143.3398 XZZ= 201.1185 YZZ= -1937.8580 YYZ= -2082.3624 XYZ= 249.6755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8180.8454 YYYY= -97911.8613 ZZZZ= -107463.7112 XXXY= -8574.7683 XXXZ= -5460.2324 YYYX= -12215.7570 YYYZ= -40657.8758 ZZZX= 216.0461 ZZZY= -48777.0682 XXYY= -13032.5407 XXZZ= -12367.6517 YYZZ= -34334.0546 XXYZ= -9084.4210 YYXZ= -995.1103 ZZXY= 676.9379 N-N= 2.788564497713D+03 E-N=-9.689001777596D+03 KE= 1.749148397771D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\30-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=acetonitrile)\\isavuconazole_2113413_B3L YP_6311Gdp_acetonitrile_UV\\0,1\S,0,2.10914,5.351435,7.709515\F,0,-0.4 04744,7.460447,1.403775\F,0,2.909405,10.17833,4.788762\O,0,2.652574,5. 92688,5.019643\H,0,1.719939,5.726186,4.870425\N,0,5.327787,6.027899,1. 711454\N,0,4.962908,8.100945,2.535798\N,0,4.769466,7.161759,3.503705\N ,0,1.849448,7.738661,8.744201\N,0,0.000244,9.113108,16.004142\C,0,5.29 3875,7.372202,1.485469\C,0,4.991628,5.934471,2.987353\C,0,4.37503,7.53 4516,4.848554\C,0,2.846918,7.329512,5.104868\C,0,1.97204,8.116126,4.07 394\C,0,1.142026,7.423763,3.183016\C,0,0.397382,8.153925,2.271652\C,0, 0.406434,9.544312,2.230629\C,0,1.246792,10.250445,3.092155\C,0,1.99921 4,9.508824,3.962065\C,0,2.495712,7.84757,6.455547\C,0,2.148021,7.13259 1,7.57682\C,0,1.706543,5.514363,9.330955\C,0,1.609034,6.872544,9.72603 1\C,0,1.264148,7.33605,11.081921\C,0,1.129286,6.43564,12.149386\C,0,0. 804456,6.88879,13.419715\C,0,0.608205,8.259339,13.640139\C,0,0.741407, 9.168835,12.579277\C,0,1.067543,8.706669,11.314386\C,0,0.272082,8.7309 94,14.94743\H,0,5.523866,7.821081,0.531048\H,0,4.90052,5.029864,3.5666 46\H,0,1.088065,6.344324,3.146904\H,0,-0.271967,10.04298,1.541988\H,0, 2.518243,8.922955,6.586018\H,0,1.549054,4.637542,9.940918\H,0,1.281997 ,5.374178,12.004862\H,0,0.704404,6.187719,14.238042\H,0,0.589326,10.22 6754,12.750539\H,0,1.170084,9.405269,10.495056\H,0,4.649175,8.574497,4 .996652\H,0,4.918292,6.911704,5.559598\\Version=ES64L-G16RevA.03\HF=-1 755.1785725\RMSD=2.000e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 15 hours 1 minutes 4.3 seconds. Elapsed time: 0 days 3 hours 45 minutes 30.5 seconds. File lengths (MBytes): RWF= 4588 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 02:21:03 2023.