Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_acetonitrile_UV.com Output=isavuconazole_2113413_PBE1PBE_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108411.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= 108413. 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_PBE1PBE_acetonitrile_UV.chk ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=a cetonitrile) ---------------------------------------------------------------------- 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=-13/1,2,3,8; 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_PBE1PBE_acetonitrile_UV --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.2006 5.35723 7.72266 F -0.35003 7.41788 1.46995 F 2.95253 10.14952 4.81407 O 2.72997 5.92561 5.04777 H 1.78534 5.73244 4.98016 N 5.15802 6.08838 1.63173 N 4.90599 8.15018 2.52545 N 4.74591 7.19924 3.47094 N 1.88279 7.72778 8.74626 N -0.10542 9.14681 15.94243 C 5.15156 7.43377 1.4444 C 4.89451 5.98011 2.92074 C 4.41427 7.54898 4.8283 C 2.91447 7.31707 5.13513 C 2.01435 8.09452 4.12322 C 1.19377 7.3911 3.23624 C 0.43377 8.10553 2.32282 C 0.41706 9.50106 2.30671 C 1.25654 10.19885 3.16028 C 2.04526 9.48631 4.0241 C 2.5628 7.84221 6.47092 C 2.2062 7.12175 7.5934 C 1.76929 5.50472 9.34053 C 1.64306 6.85137 9.72553 C 1.27066 7.32104 11.06837 C 1.06994 6.42778 12.12868 C 0.71595 6.89318 13.38489 C 0.55841 8.26891 13.59605 C 0.75883 9.17152 12.54264 C 1.11206 8.69578 11.29133 C 0.19237 8.75305 14.89047 H 5.33939 7.90053 0.48673 H 4.80376 5.06751 3.4917 H 1.16846 6.30836 3.19875 H -0.29892 9.99621 1.65015 H 2.57684 8.92026 6.59604 H 1.61884 4.62167 9.94717 H 1.1914 5.35953 11.98709 H 0.56228 6.19753 14.20232 H 0.63647 10.23602 12.70995 H 1.26849 9.38551 10.46967 H 4.66821 8.59716 4.97041 H 4.99898 6.93205 5.51491 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200602 5.357230 7.722662 2 9 0 -0.350034 7.417883 1.469945 3 9 0 2.952532 10.149521 4.814068 4 8 0 2.729965 5.925614 5.047765 5 1 0 1.785341 5.732439 4.980158 6 7 0 5.158022 6.088375 1.631725 7 7 0 4.905991 8.150175 2.525445 8 7 0 4.745914 7.199241 3.470943 9 7 0 1.882794 7.727776 8.746260 10 7 0 -0.105416 9.146811 15.942435 11 6 0 5.151560 7.433767 1.444395 12 6 0 4.894505 5.980109 2.920737 13 6 0 4.414271 7.548979 4.828296 14 6 0 2.914468 7.317070 5.135126 15 6 0 2.014347 8.094519 4.123217 16 6 0 1.193768 7.391104 3.236239 17 6 0 0.433769 8.105526 2.322820 18 6 0 0.417060 9.501061 2.306705 19 6 0 1.256537 10.198852 3.160276 20 6 0 2.045262 9.486311 4.024097 21 6 0 2.562800 7.842213 6.470922 22 6 0 2.206195 7.121750 7.593396 23 6 0 1.769286 5.504718 9.340527 24 6 0 1.643062 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069941 6.427783 12.128683 27 6 0 0.715953 6.893176 13.384887 28 6 0 0.558407 8.268915 13.596052 29 6 0 0.758827 9.171517 12.542641 30 6 0 1.112063 8.695777 11.291328 31 6 0 0.192369 8.753054 14.890467 32 1 0 5.339389 7.900526 0.486733 33 1 0 4.803759 5.067506 3.491702 34 1 0 1.168455 6.308357 3.198745 35 1 0 -0.298924 9.996210 1.650146 36 1 0 2.576839 8.920260 6.596040 37 1 0 1.618836 4.621668 9.947167 38 1 0 1.191403 5.359525 11.987086 39 1 0 0.562284 6.197527 14.202319 40 1 0 0.636471 10.236015 12.709946 41 1 0 1.268485 9.385514 10.469674 42 1 0 4.668210 8.597162 4.970406 43 1 0 4.998975 6.932053 5.514907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060347 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236218 0.000000 5 H 2.799027 4.440962 4.571710 0.966541 0.000000 6 N 6.810317 5.668549 5.611096 4.194196 4.765886 7 N 6.490819 5.410742 3.612642 4.005728 4.648604 8 N 5.286656 5.479095 3.704640 2.858766 3.632386 9 N 2.601585 7.617501 4.740393 4.200518 4.263143 10 N 9.340413 14.577448 11.584344 11.709369 11.636340 11 C 7.241326 5.501676 4.854456 4.595968 5.169871 12 C 5.541081 5.628248 4.973928 3.035202 3.737574 13 C 4.252229 5.830464 2.983237 2.349546 3.199086 14 C 3.323540 4.909245 2.850843 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523136 16 C 5.027758 2.346026 3.632032 2.790912 2.478383 17 C 6.311349 1.347069 4.090037 4.177303 3.810477 18 C 7.048755 2.372389 3.624360 5.064263 4.818927 19 C 6.719221 3.629336 2.369359 4.898384 4.851850 20 C 5.545523 4.066882 1.373696 3.767662 3.882418 21 C 2.805919 5.802967 2.867181 2.393047 2.697771 22 C 1.769257 6.642187 4.177210 2.860999 2.989367 23 C 1.680855 8.372442 6.592655 4.419034 4.366341 24 C 2.560235 8.511646 6.059291 4.890798 4.877586 25 C 3.989375 9.734775 7.067202 6.350157 6.313074 26 C 4.673061 10.798394 8.420159 7.290216 7.217805 27 C 6.051785 11.974034 9.437426 8.631340 8.551630 28 C 6.758064 12.189831 9.294717 9.125784 9.064916 29 C 6.313454 11.265407 8.093187 8.402050 8.370910 30 C 5.006615 10.011509 6.888802 7.019508 7.004680 31 C 8.181812 13.497677 10.540514 10.550478 10.482171 32 H 8.287280 5.793892 5.429631 5.613589 6.125580 33 H 4.976082 6.014429 5.567995 2.730989 3.430522 34 H 4.736644 2.554527 4.532851 2.450241 1.971208 35 H 8.040101 2.585122 4.539369 6.106368 5.797662 36 H 3.755797 6.091024 2.197192 3.374686 3.660566 37 H 2.414110 9.141037 7.660588 5.190282 5.092417 38 H 4.382214 10.826963 8.803285 7.130344 7.041936 39 H 6.736181 12.823219 10.462829 9.411622 9.314528 40 H 7.149969 11.629819 8.229004 9.037217 9.019519 41 H 4.964070 9.353411 5.950261 6.595751 6.614143 42 H 4.915400 6.231107 2.319011 3.301507 4.064193 43 H 3.896812 6.723812 3.877010 2.525777 3.471667 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929407 6.025427 0.000000 10 N 15.551663 14.356988 13.522816 7.599446 0.000000 11 C 1.358387 1.319929 2.080012 8.005530 15.516555 12 C 1.320119 2.205805 1.345767 6.786859 14.303560 13 C 3.592297 2.430298 1.440386 4.668060 12.103914 14 C 4.337862 3.386837 2.477415 3.778005 11.369502 15 C 4.484957 3.304176 2.947616 4.639432 12.053822 16 C 4.470669 3.855129 3.565058 5.563132 12.892548 17 C 5.183153 4.477033 4.553475 6.595677 13.670000 18 C 5.880369 4.692893 5.039127 6.838186 13.650334 19 C 5.869759 4.233037 4.611934 6.140165 12.897492 20 C 5.192176 3.494995 3.581925 5.041593 12.115587 21 C 5.764456 4.599149 3.765538 2.377534 9.926274 22 C 6.732211 5.833582 4.842602 1.341995 8.896677 23 C 8.440961 7.955043 6.795862 2.303915 7.769462 24 C 8.857023 8.010922 6.990609 1.335865 6.853910 25 C 10.280144 9.321197 8.355427 2.435642 5.383634 26 C 11.270037 10.483515 9.437393 3.713691 4.829004 27 C 12.590334 11.707431 10.706099 4.855403 3.506361 28 C 13.002166 11.894281 11.008962 5.056413 2.591694 29 C 12.161693 10.889735 10.103586 4.214285 3.508009 30 C 10.792417 9.567250 8.752309 2.829916 4.828922 31 C 14.406681 13.246715 12.391716 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151090 3.232175 2.132621 6.574150 13.991479 34 H 4.291921 4.220758 3.696752 5.770611 13.117973 35 H 6.711913 5.591523 6.048862 7.762765 14.318815 36 H 6.271085 4.752654 4.175287 2.554831 9.726300 37 H 9.155525 8.850859 7.639632 3.340622 7.706699 38 H 11.113001 10.540804 9.409771 4.073032 5.627616 39 H 13.384788 12.610710 11.561515 5.818418 3.488854 40 H 12.663898 11.238487 10.557874 4.853390 3.490809 41 H 10.203380 8.824301 8.115081 2.468932 5.647627 42 H 4.204845 2.496832 2.051490 4.771944 11.978107 43 H 3.976958 3.229450 2.076829 4.559101 11.819192 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560153 1.561603 0.000000 16 C 4.344726 3.973148 3.595999 2.563603 1.398168 17 C 4.845662 4.977255 4.736196 3.832048 2.395783 18 C 5.237631 5.729018 5.113388 4.359682 2.798107 19 C 5.075544 5.575839 4.446954 3.866967 2.435108 20 C 4.529557 4.650703 3.164205 2.587569 1.395660 21 C 5.668728 4.637682 2.492419 1.477767 2.424083 22 C 6.825155 5.510363 3.564253 2.565715 3.609048 23 C 8.803971 7.155885 5.615619 4.720324 5.829875 24 C 9.012547 7.591854 5.670026 4.785937 5.750585 25 C 10.377622 9.017445 6.990909 6.156748 7.027555 26 C 11.481534 9.980680 8.107853 7.287177 8.231488 27 C 12.749204 11.304531 9.344671 8.548199 9.429082 28 C 13.017576 11.747456 9.605183 8.834269 9.585655 29 C 12.061797 10.948514 8.689420 7.934547 8.580382 30 C 10.717849 9.578544 7.347823 6.561122 7.249651 31 C 14.392045 13.155749 10.978230 10.229299 10.940153 32 H 1.081786 3.132140 4.452931 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366126 4.164425 34 H 4.495489 3.750798 3.837955 2.795646 2.181870 35 H 6.026294 6.686941 6.189005 5.445068 3.883778 36 H 5.947966 5.246324 2.895080 2.195104 2.667039 37 H 9.627314 7.870584 6.525829 5.665650 6.792313 38 H 11.451360 9.813092 8.150390 7.331459 8.366473 39 H 13.614491 12.086749 10.224311 9.433988 10.358347 40 H 12.455973 11.492267 9.143978 8.431335 8.956364 41 H 10.017148 9.040534 6.715205 5.953581 6.519240 42 H 3.744312 3.331864 1.087827 2.177471 2.830789 43 H 4.104152 2.765290 1.092662 2.153518 3.492296 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809477 2.400061 1.385719 0.000000 20 C 2.394923 2.719893 2.366579 1.369667 0.000000 21 C 3.541316 4.669995 4.969575 4.268542 2.992968 22 C 4.481337 5.646971 6.067226 5.479321 4.284500 23 C 6.414983 7.602369 8.202068 7.777744 6.647832 24 C 6.527184 7.604963 7.972638 7.379542 6.293732 25 C 7.832825 8.820459 9.069066 8.415463 7.410144 26 C 8.945327 9.968675 10.312252 9.730781 8.717233 27 C 10.172084 11.131880 11.384925 10.759293 9.803867 28 C 10.416331 11.275105 11.357267 10.635669 9.762946 29 C 9.485155 10.280406 10.246941 9.451556 8.620882 30 C 8.160472 9.013469 9.047373 8.270073 7.369427 31 C 11.776194 12.586632 12.607976 11.866767 11.047573 32 H 5.000547 5.241979 5.486650 5.394424 5.087134 33 H 4.300745 5.449097 6.348524 6.246866 5.236276 34 H 1.083692 2.129982 3.399072 3.891682 3.398439 35 H 3.395644 2.136356 1.090356 2.177387 3.375033 36 H 3.942013 4.849428 4.837393 3.896469 2.686611 37 H 7.272346 8.465950 9.144911 8.791936 7.676545 38 H 8.983576 10.075345 10.557543 10.066574 9.009364 39 H 11.048905 12.032434 12.346662 11.765173 10.798682 40 H 9.907332 10.605303 10.431477 9.569852 8.831236 41 H 7.503721 8.288929 8.208065 7.354520 6.492997 42 H 4.066160 5.018158 5.097510 4.181088 2.926763 43 H 4.458997 5.692764 6.155185 5.497464 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380645 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726679 3.019097 2.506595 1.400875 27 C 7.219032 5.984516 4.403882 3.775201 2.420125 28 C 7.413983 6.329540 5.216944 4.262255 2.791941 29 C 6.472027 5.549004 4.971919 3.755135 2.420684 30 C 5.105832 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743636 6.621192 5.691875 4.221585 32 H 6.597224 7.805643 9.842520 10.005948 11.351716 33 H 4.647219 5.271731 6.603630 7.213379 8.658357 34 H 3.873507 4.588188 6.223208 6.566513 7.935176 35 H 6.005751 7.061187 9.142918 8.881059 9.915802 36 H 1.085374 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202623 4.841462 2.712804 2.746674 2.167452 39 H 8.153622 6.872736 5.057060 4.651580 3.403776 40 H 6.954599 6.192073 5.917890 4.623392 3.405003 41 H 4.477393 3.778479 4.072635 2.667571 2.149536 42 H 2.693371 3.888243 6.088097 5.900047 7.096269 43 H 2.770795 3.486506 5.206106 5.384983 6.700196 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409275 1.400739 0.000000 29 C 2.792173 2.429414 1.401618 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715437 2.449501 1.429645 2.451178 3.715228 32 H 12.487280 13.738751 13.958787 12.959239 11.629359 33 H 9.507323 10.859021 11.417965 10.729580 9.360937 34 H 8.931280 10.212946 10.598110 9.781302 8.437586 35 H 11.153798 12.180433 12.100547 10.974762 9.830280 36 H 6.252465 7.325327 7.314266 6.223372 4.923585 37 H 2.884848 4.218159 5.266999 5.308223 4.319948 38 H 1.084425 2.128846 3.384377 3.876473 3.408952 39 H 2.147254 1.084314 2.158292 3.411419 3.875226 40 H 3.876647 3.411222 2.158879 1.084490 2.147323 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300282 9.451317 9.560334 8.541189 7.253272 43 H 7.709321 8.960043 9.317229 8.507826 7.182329 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836667 4.164462 0.000000 34 H 11.984392 5.223667 3.852398 0.000000 35 H 13.307626 6.126663 7.329449 4.260472 0.000000 36 H 8.631986 6.781974 5.425846 4.510787 5.821473 37 H 6.598437 10.681444 7.212180 6.970578 10.069958 38 H 4.576432 12.486817 9.236121 8.839443 11.426822 39 H 2.672284 14.623209 11.575162 11.020815 13.142630 40 H 2.674149 13.303341 11.360273 10.304002 11.101876 41 H 4.593631 10.882856 8.935068 7.895905 8.978519 42 H 10.884166 4.586841 3.829283 4.541552 6.136276 43 H 10.692083 5.131896 2.758261 4.519567 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534051 0.000000 38 H 6.607696 2.210973 0.000000 39 H 8.326295 4.658965 2.450570 0.000000 40 H 6.547983 6.333947 4.960910 4.306050 0.000000 41 H 4.115008 4.805204 4.303146 4.959296 2.478228 42 H 2.668503 7.061967 8.473741 10.384849 8.879259 43 H 3.314899 6.033916 7.671998 9.782376 9.039701 41 42 43 41 H 0.000000 42 H 6.513185 0.000000 43 H 6.669763 1.782828 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): 0.3167492 0.0585084 0.0553871 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 2805.6466802094 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= 1.00D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.07D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2839 1371. Error on total polarization charges = 0.02419 SCF Done: E(RPBE1PBE) = -1753.49680296 A.U. after 18 cycles NFock= 18 Conv=0.58D-08 -V/T= 2.0032 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 0.12650064D+03 **** Warning!!: The smallest alpha delta epsilon is 0.39155374D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2839 1371. 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 8 was old state 12 New state 9 was old state 8 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 -0.3026 1.2859 -2.2828 6.9562 0.1508 2 0.1298 -0.4298 1.0461 1.2960 0.0464 3 -0.2577 0.3682 -1.1583 1.5438 0.0763 4 0.5510 0.1340 -1.7388 3.3448 0.2062 5 0.0449 0.1751 -0.1402 0.0523 0.0035 6 -0.0496 0.2477 0.2789 0.1416 0.0097 7 0.1248 0.0539 -0.4839 0.2526 0.0184 8 -0.0231 -0.0330 0.1886 0.0372 0.0030 9 0.0141 -0.0775 0.0696 0.0110 0.0009 10 -0.3195 -0.0918 0.7495 0.6723 0.0571 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0099 -0.0421 0.0744 0.0074 0.1519 2 -0.0071 0.0232 -0.0559 0.0037 0.0461 3 0.0190 -0.0273 0.0858 0.0085 0.0761 4 -0.0510 -0.0125 0.1606 0.0286 0.2059 5 -0.0048 -0.0180 0.0144 0.0006 0.0036 6 0.0053 -0.0256 -0.0288 0.0015 0.0098 7 -0.0136 -0.0060 0.0528 0.0030 0.0184 8 0.0021 0.0040 -0.0229 0.0005 0.0030 9 -0.0014 0.0096 -0.0085 0.0002 0.0009 10 0.0414 0.0116 -0.0954 0.0110 0.0574 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.4827 -0.4040 -0.3264 2 -0.9049 0.1901 0.2031 3 1.6884 -0.3008 -0.3984 4 2.1297 -1.4150 0.5846 5 0.7621 -0.1700 0.0386 6 0.0775 0.2110 -0.1625 7 0.8923 -0.3941 0.1674 8 -0.4944 -0.0079 0.5941 9 -0.1542 0.0030 0.0704 10 -1.4936 0.8843 -0.7235 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0698 -1.3697 1.8555 0.0279 0.2570 0.7431 2 -0.0519 0.7022 -1.3781 -0.0126 -0.1736 -0.6174 3 0.1354 -0.7872 2.2283 0.2178 0.2932 0.9944 4 -0.4796 -0.2356 5.2269 -0.7919 -0.1917 2.2192 5 -0.1900 -0.4791 -0.4243 -0.0709 0.2248 -0.1830 6 0.0580 -0.5717 -0.9338 -0.0381 0.0083 -0.8632 7 -0.0962 -0.1728 2.0091 -0.2065 -0.1046 0.6259 8 0.0751 0.1114 -0.5582 -0.0111 -0.1267 -0.2996 9 0.0066 0.2792 -0.2508 0.0319 -0.0010 -0.0576 10 0.5485 0.3123 -2.1442 0.6026 -0.0901 -1.1226 <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 61.0337 -46.9872 146.9625 53.6697 86.86 2 -14.6271 -7.9616 16.0259 -2.1876 90.49 3 3.4756 -8.8094 63.9428 19.5363 87.83 4 -68.9344 -2.0623 94.1820 7.7284 89.61 5 23.1319 -4.2220 -19.2630 -0.1177 90.00 6 2.0176 -2.0595 -2.1014 -0.7144 91.65 7 -1.0568 -2.7624 -1.9822 -1.9338 90.94 8 -37.9053 -45.6272 -2.7730 -28.7685 144.34 9 -2.3699 -0.0943 0.4372 -0.6757 99.35 10 63.5379 50.7794 -16.9774 32.4466 84.89 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) 1 317.3171 367.3935 -526.8749 52.6119 2 83.0391 57.7734 -150.2870 -3.1582 3 307.7183 78.3275 -326.3773 19.8895 4 -829.8840 134.0699 718.8086 7.6648 5 -24.1999 21.0453 3.8258 0.2237 6 2.7208 -36.9616 32.0457 -0.7317 7 -78.7395 15.0288 57.2727 -2.1460 8 -8.0747 -0.1849 -79.2209 -29.1602 9 1.5357 0.1651 -3.4619 -0.5870 10 -337.5071 57.3909 383.4943 34.4594 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0030 -0.0541 -0.1699 0.2270 0.1513 2 -0.0009 -0.0100 -0.0585 0.0694 0.0463 3 -0.0049 -0.0101 -0.0993 0.1143 0.0762 4 -0.0281 -0.0017 -0.2793 0.3091 0.2061 5 -0.0002 -0.0032 -0.0020 0.0054 0.0036 6 -0.0003 -0.0063 -0.0080 0.0146 0.0097 7 -0.0017 -0.0003 -0.0255 0.0276 0.0184 8 -0.0000 -0.0001 -0.0043 0.0045 0.0030 9 -0.0000 -0.0007 -0.0006 0.0014 0.0009 10 -0.0132 -0.0011 -0.0715 0.0858 0.0572 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8847 eV 1401.35 nm f=0.1508 =0.000 107 ->109 0.11857 108 ->109 0.76106 108 <-109 -0.31509 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.46428908 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 1.4615 eV 848.35 nm f=0.0464 =0.000 107 ->109 0.69495 108 ->109 -0.13187 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0164 eV 614.89 nm f=0.0763 =0.000 105 ->109 -0.12904 106 ->109 0.68988 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.5163 eV 492.72 nm f=0.2062 =0.000 105 ->109 0.67621 106 ->109 0.12038 108 ->110 -0.12362 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.7654 eV 448.34 nm f=0.0035 =0.000 104 ->109 0.62591 108 ->110 0.32180 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7944 eV 443.68 nm f=0.0097 =0.000 104 ->109 -0.31088 105 ->109 0.14317 108 ->110 0.61360 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9668 eV 417.91 nm f=0.0184 =0.000 103 ->109 0.70365 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2714 eV 379.00 nm f=0.0030 =0.000 99 ->109 -0.30354 100 ->109 0.61106 101 ->109 0.16734 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.3662 eV 368.32 nm f=0.0009 =0.000 102 ->109 0.69986 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.4641 eV 357.91 nm f=0.0571 =0.000 97 ->109 -0.11993 98 ->109 -0.10586 99 ->109 0.16725 101 ->109 0.65214 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11121 -24.78670 -24.77819 -19.25225 -14.48631 Alpha occ. eigenvalues -- -14.43370 -14.41968 -14.40100 -14.38847 -10.34669 Alpha occ. eigenvalues -- -10.33652 -10.31892 -10.31831 -10.31286 -10.30963 Alpha occ. eigenvalues -- -10.30373 -10.29842 -10.29344 -10.29101 -10.28553 Alpha occ. eigenvalues -- -10.27900 -10.27854 -10.26857 -10.26516 -10.26446 Alpha occ. eigenvalues -- -10.26184 -10.25725 -10.24302 -10.23188 -10.20156 Alpha occ. eigenvalues -- -8.09291 -6.02893 -6.02530 -6.02417 -1.26766 Alpha occ. eigenvalues -- -1.25407 -1.13131 -1.11306 -1.04669 -0.95771 Alpha occ. eigenvalues -- -0.95206 -0.92610 -0.90399 -0.88726 -0.87871 Alpha occ. eigenvalues -- -0.87552 -0.84364 -0.80980 -0.80783 -0.77818 Alpha occ. eigenvalues -- -0.76903 -0.75491 -0.70484 -0.69488 -0.66683 Alpha occ. eigenvalues -- -0.66347 -0.64778 -0.64056 -0.63572 -0.62452 Alpha occ. eigenvalues -- -0.61192 -0.59661 -0.58108 -0.57729 -0.56123 Alpha occ. eigenvalues -- -0.55597 -0.54564 -0.53344 -0.52387 -0.52207 Alpha occ. eigenvalues -- -0.50742 -0.49796 -0.49509 -0.48820 -0.48406 Alpha occ. eigenvalues -- -0.48378 -0.47042 -0.46757 -0.46258 -0.46029 Alpha occ. eigenvalues -- -0.45114 -0.44841 -0.44418 -0.43837 -0.43600 Alpha occ. eigenvalues -- -0.43230 -0.41554 -0.41137 -0.40260 -0.39937 Alpha occ. eigenvalues -- -0.39536 -0.39106 -0.38260 -0.37167 -0.36696 Alpha occ. eigenvalues -- -0.36252 -0.34994 -0.34856 -0.33992 -0.33811 Alpha occ. eigenvalues -- -0.31945 -0.31320 -0.30069 -0.29279 -0.28128 Alpha occ. eigenvalues -- -0.27275 -0.25257 -0.20642 Alpha virt. eigenvalues -- -0.16726 -0.08785 -0.04073 -0.02841 -0.01290 Alpha virt. eigenvalues -- -0.01147 -0.00767 -0.00472 0.00222 0.00418 Alpha virt. eigenvalues -- 0.01008 0.01258 0.01499 0.01658 0.01954 Alpha virt. eigenvalues -- 0.02134 0.02852 0.02962 0.03400 0.03644 Alpha virt. eigenvalues -- 0.03959 0.04206 0.04580 0.04844 0.05351 Alpha virt. eigenvalues -- 0.05476 0.05699 0.05962 0.06596 0.06603 Alpha virt. eigenvalues -- 0.07072 0.07253 0.07521 0.07759 0.08201 Alpha virt. eigenvalues -- 0.08357 0.08480 0.08932 0.09142 0.09345 Alpha virt. eigenvalues -- 0.09570 0.10085 0.10557 0.10600 0.10844 Alpha virt. eigenvalues -- 0.11108 0.11234 0.11441 0.11533 0.11977 Alpha virt. eigenvalues -- 0.12176 0.12385 0.12764 0.12942 0.13033 Alpha virt. eigenvalues -- 0.13273 0.13332 0.13493 0.13725 0.13806 Alpha virt. eigenvalues -- 0.13922 0.14169 0.14349 0.14619 0.14822 Alpha virt. eigenvalues -- 0.14915 0.15099 0.15450 0.15670 0.15723 Alpha virt. eigenvalues -- 0.16068 0.16220 0.16395 0.16831 0.16900 Alpha virt. eigenvalues -- 0.17187 0.17379 0.17801 0.18082 0.18208 Alpha virt. eigenvalues -- 0.18678 0.19016 0.19068 0.19373 0.19405 Alpha virt. eigenvalues -- 0.19531 0.19844 0.20070 0.20351 0.20687 Alpha virt. eigenvalues -- 0.20914 0.21164 0.21245 0.21635 0.21677 Alpha virt. eigenvalues -- 0.21849 0.22336 0.22608 0.22846 0.23181 Alpha virt. eigenvalues -- 0.23394 0.23531 0.23613 0.24022 0.24182 Alpha virt. eigenvalues -- 0.24543 0.24624 0.24697 0.25021 0.25314 Alpha virt. eigenvalues -- 0.25573 0.25694 0.25912 0.26245 0.26323 Alpha virt. eigenvalues -- 0.26494 0.26635 0.27012 0.27071 0.27391 Alpha virt. eigenvalues -- 0.27567 0.27836 0.28080 0.28670 0.28745 Alpha virt. eigenvalues -- 0.28847 0.28918 0.29314 0.29517 0.29754 Alpha virt. eigenvalues -- 0.30098 0.30285 0.30693 0.30892 0.31174 Alpha virt. eigenvalues -- 0.31232 0.31576 0.31804 0.32107 0.32444 Alpha virt. eigenvalues -- 0.32671 0.33053 0.33406 0.33519 0.34165 Alpha virt. eigenvalues -- 0.34449 0.34581 0.34985 0.35174 0.35456 Alpha virt. eigenvalues -- 0.35878 0.36208 0.36512 0.36665 0.36824 Alpha virt. eigenvalues -- 0.37286 0.37558 0.37865 0.38043 0.38499 Alpha virt. eigenvalues -- 0.38972 0.39109 0.39529 0.39789 0.40204 Alpha virt. eigenvalues -- 0.40802 0.41314 0.41461 0.41810 0.41853 Alpha virt. eigenvalues -- 0.42207 0.42821 0.43143 0.43429 0.43782 Alpha virt. eigenvalues -- 0.44025 0.44701 0.44818 0.44901 0.45238 Alpha virt. eigenvalues -- 0.45609 0.46014 0.46338 0.46715 0.47284 Alpha virt. eigenvalues -- 0.47385 0.47968 0.48049 0.48578 0.49084 Alpha virt. eigenvalues -- 0.49203 0.49483 0.49746 0.50117 0.51170 Alpha virt. eigenvalues -- 0.51292 0.51572 0.51798 0.52247 0.52638 Alpha virt. eigenvalues -- 0.52928 0.53418 0.53753 0.54184 0.54296 Alpha virt. eigenvalues -- 0.54767 0.55413 0.55552 0.55840 0.56604 Alpha virt. eigenvalues -- 0.57257 0.57419 0.58019 0.58189 0.58491 Alpha virt. eigenvalues -- 0.58639 0.58969 0.59200 0.59330 0.59951 Alpha virt. eigenvalues -- 0.60122 0.60596 0.60986 0.61374 0.61636 Alpha virt. eigenvalues -- 0.62325 0.62599 0.62641 0.62930 0.63216 Alpha virt. eigenvalues -- 0.63901 0.64645 0.64829 0.65058 0.65571 Alpha virt. eigenvalues -- 0.65713 0.66186 0.66308 0.66955 0.67344 Alpha virt. eigenvalues -- 0.67688 0.67769 0.68482 0.68709 0.69042 Alpha virt. eigenvalues -- 0.69348 0.69725 0.69876 0.70454 0.70676 Alpha virt. eigenvalues -- 0.70959 0.71372 0.71636 0.71786 0.71992 Alpha virt. eigenvalues -- 0.72957 0.73140 0.73836 0.73965 0.74123 Alpha virt. eigenvalues -- 0.74467 0.74646 0.75113 0.75464 0.75909 Alpha virt. eigenvalues -- 0.76126 0.76173 0.76286 0.76939 0.77323 Alpha virt. eigenvalues -- 0.77368 0.77689 0.78003 0.78428 0.78793 Alpha virt. eigenvalues -- 0.79209 0.79424 0.79939 0.80308 0.80412 Alpha virt. eigenvalues -- 0.80851 0.80990 0.81456 0.81785 0.82261 Alpha virt. eigenvalues -- 0.82491 0.83258 0.83626 0.83938 0.84197 Alpha virt. eigenvalues -- 0.84514 0.84967 0.85536 0.85764 0.86110 Alpha virt. eigenvalues -- 0.86484 0.87265 0.87490 0.87744 0.88246 Alpha virt. eigenvalues -- 0.88557 0.88891 0.89277 0.89444 0.89815 Alpha virt. eigenvalues -- 0.89971 0.90390 0.90471 0.90892 0.91232 Alpha virt. eigenvalues -- 0.91594 0.91657 0.91875 0.92427 0.92694 Alpha virt. eigenvalues -- 0.93434 0.93811 0.94341 0.94613 0.94983 Alpha virt. eigenvalues -- 0.95132 0.95399 0.95905 0.96002 0.96706 Alpha virt. eigenvalues -- 0.96923 0.97081 0.97218 0.98157 0.98751 Alpha virt. eigenvalues -- 0.99084 0.99733 1.00356 1.00805 1.00980 Alpha virt. eigenvalues -- 1.01152 1.01483 1.02181 1.02709 1.03169 Alpha virt. eigenvalues -- 1.03675 1.04036 1.05222 1.05626 1.05759 Alpha virt. eigenvalues -- 1.06218 1.06383 1.07085 1.07261 1.07554 Alpha virt. eigenvalues -- 1.09038 1.09422 1.09870 1.10234 1.10631 Alpha virt. eigenvalues -- 1.10814 1.11336 1.11955 1.12500 1.12970 Alpha virt. eigenvalues -- 1.13480 1.13645 1.13928 1.15173 1.15792 Alpha virt. eigenvalues -- 1.16090 1.17072 1.17764 1.18513 1.19019 Alpha virt. eigenvalues -- 1.19457 1.20180 1.20290 1.21436 1.21835 Alpha virt. eigenvalues -- 1.22320 1.22491 1.23594 1.24183 1.24373 Alpha virt. eigenvalues -- 1.25053 1.25481 1.26178 1.26342 1.27541 Alpha virt. eigenvalues -- 1.28335 1.28396 1.28750 1.30022 1.30382 Alpha virt. eigenvalues -- 1.30584 1.31196 1.32391 1.32554 1.32825 Alpha virt. eigenvalues -- 1.32868 1.33486 1.33943 1.35507 1.36217 Alpha virt. eigenvalues -- 1.36814 1.37002 1.37548 1.39466 1.40298 Alpha virt. eigenvalues -- 1.40994 1.41235 1.41959 1.42260 1.43062 Alpha virt. eigenvalues -- 1.43236 1.43867 1.44098 1.44630 1.45707 Alpha virt. eigenvalues -- 1.46053 1.46132 1.46599 1.47142 1.48149 Alpha virt. eigenvalues -- 1.48647 1.49834 1.50585 1.50913 1.51577 Alpha virt. eigenvalues -- 1.52082 1.52553 1.53246 1.53765 1.54481 Alpha virt. eigenvalues -- 1.55464 1.55876 1.56116 1.56517 1.57478 Alpha virt. eigenvalues -- 1.57956 1.58183 1.59998 1.60462 1.62032 Alpha virt. eigenvalues -- 1.63073 1.63114 1.63990 1.64712 1.64944 Alpha virt. eigenvalues -- 1.67492 1.68266 1.68708 1.69751 1.70078 Alpha virt. eigenvalues -- 1.70867 1.71562 1.72028 1.73650 1.73755 Alpha virt. eigenvalues -- 1.74838 1.75063 1.75768 1.77271 1.77457 Alpha virt. eigenvalues -- 1.78563 1.79820 1.80419 1.81155 1.81388 Alpha virt. eigenvalues -- 1.82020 1.83143 1.84705 1.85351 1.86457 Alpha virt. eigenvalues -- 1.87576 1.87906 1.88337 1.89120 1.89760 Alpha virt. eigenvalues -- 1.91370 1.92696 1.96424 1.96929 1.97542 Alpha virt. eigenvalues -- 1.97862 1.98403 1.98733 2.00208 2.00668 Alpha virt. eigenvalues -- 2.01822 2.03182 2.04155 2.04821 2.05293 Alpha virt. eigenvalues -- 2.05539 2.06593 2.06946 2.08011 2.08440 Alpha virt. eigenvalues -- 2.09605 2.10701 2.11279 2.12693 2.13931 Alpha virt. eigenvalues -- 2.14256 2.15375 2.15973 2.16471 2.17973 Alpha virt. eigenvalues -- 2.20015 2.21541 2.24088 2.24757 2.25792 Alpha virt. eigenvalues -- 2.26516 2.27926 2.29934 2.30761 2.30990 Alpha virt. eigenvalues -- 2.31407 2.33112 2.33980 2.37079 2.37312 Alpha virt. eigenvalues -- 2.39073 2.40995 2.42683 2.44917 2.45148 Alpha virt. eigenvalues -- 2.45949 2.47238 2.47798 2.48364 2.51374 Alpha virt. eigenvalues -- 2.51774 2.53803 2.54368 2.55714 2.56688 Alpha virt. eigenvalues -- 2.57214 2.59509 2.60981 2.62126 2.63801 Alpha virt. eigenvalues -- 2.65948 2.66711 2.66915 2.69273 2.71454 Alpha virt. eigenvalues -- 2.73383 2.74059 2.74862 2.75689 2.79340 Alpha virt. eigenvalues -- 2.80721 2.81331 2.82538 2.83475 2.84537 Alpha virt. eigenvalues -- 2.85088 2.86802 2.88240 2.89127 2.90444 Alpha virt. eigenvalues -- 2.91391 2.91710 2.92097 2.92635 2.93099 Alpha virt. eigenvalues -- 2.94245 2.95507 2.95932 2.96466 2.96889 Alpha virt. eigenvalues -- 2.98828 2.99029 2.99837 3.00867 3.01788 Alpha virt. eigenvalues -- 3.03440 3.04638 3.05986 3.06535 3.07435 Alpha virt. eigenvalues -- 3.08802 3.09684 3.10594 3.14096 3.14555 Alpha virt. eigenvalues -- 3.15404 3.16011 3.16470 3.16649 3.17247 Alpha virt. eigenvalues -- 3.17885 3.18590 3.19307 3.22418 3.23068 Alpha virt. eigenvalues -- 3.23549 3.24766 3.25030 3.25826 3.26939 Alpha virt. eigenvalues -- 3.27581 3.28965 3.29280 3.29779 3.30492 Alpha virt. eigenvalues -- 3.31254 3.32992 3.33858 3.34154 3.34303 Alpha virt. eigenvalues -- 3.35131 3.36973 3.37012 3.38085 3.39358 Alpha virt. eigenvalues -- 3.40472 3.40847 3.41505 3.42213 3.42487 Alpha virt. eigenvalues -- 3.42889 3.43459 3.43737 3.44247 3.44526 Alpha virt. eigenvalues -- 3.44766 3.45661 3.46029 3.47274 3.48008 Alpha virt. eigenvalues -- 3.48392 3.48868 3.49128 3.49868 3.49958 Alpha virt. eigenvalues -- 3.50629 3.51578 3.52447 3.53573 3.53932 Alpha virt. eigenvalues -- 3.54996 3.55372 3.55653 3.56462 3.57079 Alpha virt. eigenvalues -- 3.58048 3.58494 3.58900 3.60196 3.60732 Alpha virt. eigenvalues -- 3.60993 3.61621 3.61721 3.62467 3.63123 Alpha virt. eigenvalues -- 3.63384 3.64157 3.65075 3.65734 3.66057 Alpha virt. eigenvalues -- 3.66364 3.66698 3.67226 3.67658 3.68084 Alpha virt. eigenvalues -- 3.68801 3.69774 3.70953 3.71925 3.72553 Alpha virt. eigenvalues -- 3.73064 3.73530 3.74001 3.75054 3.76494 Alpha virt. eigenvalues -- 3.77544 3.77856 3.78670 3.79109 3.79880 Alpha virt. eigenvalues -- 3.80905 3.83105 3.84019 3.85050 3.85429 Alpha virt. eigenvalues -- 3.85707 3.86728 3.87807 3.88881 3.90020 Alpha virt. eigenvalues -- 3.90200 3.90813 3.92663 3.93256 3.94215 Alpha virt. eigenvalues -- 3.94864 3.95742 3.97618 3.98996 4.00286 Alpha virt. eigenvalues -- 4.01219 4.01775 4.02335 4.03089 4.03196 Alpha virt. eigenvalues -- 4.03952 4.05044 4.05909 4.08241 4.08683 Alpha virt. eigenvalues -- 4.08740 4.09521 4.09892 4.11387 4.13976 Alpha virt. eigenvalues -- 4.14078 4.15186 4.15463 4.16528 4.17574 Alpha virt. eigenvalues -- 4.19415 4.21944 4.22551 4.26010 4.27785 Alpha virt. eigenvalues -- 4.30938 4.33619 4.42343 4.42751 4.47569 Alpha virt. eigenvalues -- 4.51608 4.54906 4.55314 4.57381 4.65534 Alpha virt. eigenvalues -- 4.65574 4.67299 4.69287 4.76245 4.80098 Alpha virt. eigenvalues -- 4.81063 4.81373 4.82962 4.84975 4.87997 Alpha virt. eigenvalues -- 4.88968 4.97358 4.99961 5.00606 5.02710 Alpha virt. eigenvalues -- 5.03682 5.04402 5.07607 5.09718 5.12352 Alpha virt. eigenvalues -- 5.13359 5.14406 5.15996 5.18271 5.18777 Alpha virt. eigenvalues -- 5.20425 5.24798 5.28096 5.29935 5.31141 Alpha virt. eigenvalues -- 5.34037 5.35857 5.39759 5.42798 5.49462 Alpha virt. eigenvalues -- 5.55789 5.57281 5.62405 5.63402 5.68235 Alpha virt. eigenvalues -- 5.77190 5.82445 5.93256 5.97250 6.41611 Alpha virt. eigenvalues -- 6.51608 6.55498 6.65399 6.82088 6.86270 Alpha virt. eigenvalues -- 6.98071 7.04438 7.16327 7.23088 7.44675 Alpha virt. eigenvalues -- 8.22174 8.27202 8.28434 8.29873 8.32830 Alpha virt. eigenvalues -- 8.35336 8.36194 8.36881 8.37589 8.40372 Alpha virt. eigenvalues -- 8.42534 8.44421 8.45091 8.46941 8.51064 Alpha virt. eigenvalues -- 8.52848 8.53768 8.55399 8.56002 8.58190 Alpha virt. eigenvalues -- 8.58614 8.58819 8.61260 8.67275 8.69220 Alpha virt. eigenvalues -- 8.70258 8.72202 8.74060 8.77652 8.78056 Alpha virt. eigenvalues -- 8.78792 8.79021 8.79962 8.80474 8.82990 Alpha virt. eigenvalues -- 8.87260 8.88552 8.91326 8.95679 9.00703 Alpha virt. eigenvalues -- 9.12307 9.19055 9.23261 9.25548 9.29673 Alpha virt. eigenvalues -- 9.32103 9.54176 9.61408 9.78906 9.81451 Alpha virt. eigenvalues -- 17.37215 17.79611 17.89818 23.79683 23.80399 Alpha virt. eigenvalues -- 23.92359 24.01111 24.03493 24.06859 24.13140 Alpha virt. eigenvalues -- 24.14134 24.14969 24.15469 24.15867 24.18745 Alpha virt. eigenvalues -- 24.19711 24.21255 24.26440 24.27276 24.29270 Alpha virt. eigenvalues -- 24.30275 24.30909 24.34649 24.35503 35.72394 Alpha virt. eigenvalues -- 35.73090 35.83439 35.84743 35.98647 50.22982 Alpha virt. eigenvalues -- 67.02415 67.06726 189.63568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.013597 -0.000055 -0.003203 -0.036653 -0.041850 0.001244 2 F -0.000055 9.363397 0.000225 0.000973 0.000730 0.000295 3 F -0.003203 0.000225 9.247088 -0.006168 0.000719 0.000118 4 O -0.036653 0.000973 -0.006168 8.403592 0.035143 -0.001611 5 H -0.041850 0.000730 0.000719 0.035143 0.660345 -0.001219 6 N 0.001244 0.000295 0.000118 -0.001611 -0.001219 7.042373 7 N 0.002921 -0.000569 -0.010700 0.008635 0.002863 -0.024051 8 N 0.015557 0.000555 -0.008115 0.019876 -0.043913 0.075739 9 N -0.068314 -0.000012 -0.002251 0.009459 0.008277 -0.000027 10 N 0.000025 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.001409 -0.002130 0.000771 0.001797 -0.002388 0.228641 12 C -0.008208 -0.001451 -0.001315 -0.007761 0.032168 0.168106 13 C -0.141395 -0.000884 0.070530 -0.138090 0.034076 -0.030273 14 C -0.793972 0.026510 -0.233509 0.460508 -0.216185 0.040185 15 C -0.119550 0.016844 -0.376301 -0.173063 0.211413 -0.035403 16 C -0.074433 -0.204040 0.011036 -0.030979 0.030867 0.001742 17 C -0.036152 0.499976 -0.052431 0.151978 -0.124339 -0.010687 18 C -0.018000 -0.315486 0.107099 0.012333 0.041265 -0.001434 19 C 0.054629 0.045790 -0.292795 0.025174 -0.032056 0.001745 20 C 0.151334 -0.083912 0.691974 0.005151 0.026125 0.025657 21 C -0.097151 0.005601 0.047231 0.001377 -0.085035 0.030364 22 C -0.259511 -0.000047 0.094003 -0.290783 0.052601 0.015609 23 C -3.291866 -0.000051 0.000772 0.093219 0.037355 -0.000235 24 C 2.268932 -0.000065 0.000820 -0.112272 0.084162 0.000697 25 C 0.399842 -0.000003 -0.000762 -0.007167 0.003216 0.000011 26 C -0.370035 -0.000001 0.000057 -0.002110 0.004988 -0.000001 27 C -0.132033 0.000000 0.000001 0.000005 -0.000035 -0.000000 28 C -0.024877 -0.000000 -0.000006 -0.000082 0.000150 0.000000 29 C 0.006802 0.000000 0.000012 0.000431 -0.000136 0.000000 30 C 0.382795 0.000001 0.000354 -0.000806 -0.002713 0.000007 31 C -0.011094 -0.000000 -0.000000 -0.000000 0.000013 0.000000 32 H 0.000083 0.000061 0.000298 -0.000322 -0.000507 -0.021347 33 H -0.001439 0.000010 0.000077 -0.001989 -0.004853 -0.004268 34 H 0.032796 -0.026366 -0.003349 0.001799 -0.029462 -0.000343 35 H -0.000070 -0.011339 -0.002458 -0.000474 0.000269 0.000035 36 H 0.065172 -0.000426 0.030732 0.017496 0.001701 -0.000748 37 H -0.252558 0.000000 -0.000014 0.004217 0.001591 -0.000002 38 H 0.016938 -0.000000 0.000005 -0.000389 -0.000034 0.000000 39 H -0.000262 0.000000 -0.000000 0.000006 0.000003 -0.000000 40 H -0.000542 -0.000000 0.000003 0.000005 0.000002 -0.000000 41 H 0.008154 0.000001 -0.000013 -0.000335 -0.000367 0.000004 42 H 0.008816 0.000102 -0.022320 0.010622 -0.004118 0.003649 43 H -0.024066 -0.000114 0.003958 0.001841 -0.004806 -0.001626 7 8 9 10 11 12 1 S 0.002921 0.015557 -0.068314 0.000025 -0.001409 -0.008208 2 F -0.000569 0.000555 -0.000012 0.000000 -0.002130 -0.001451 3 F -0.010700 -0.008115 -0.002251 0.000000 0.000771 -0.001315 4 O 0.008635 0.019876 0.009459 0.000000 0.001797 -0.007761 5 H 0.002863 -0.043913 0.008277 -0.000000 -0.002388 0.032168 6 N -0.024051 0.075739 -0.000027 -0.000000 0.228641 0.168106 7 N 7.225228 -0.023878 0.000296 -0.000000 0.253195 -0.133919 8 N -0.023878 6.652549 -0.001698 -0.000000 -0.098203 0.319974 9 N 0.000296 -0.001698 7.350631 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0.176351 -0.589434 0.252539 -0.365999 25 C 7.322229 0.746099 -1.084242 -0.241046 -0.583036 0.469547 26 C 0.746099 9.312152 -0.441973 1.069457 -1.383472 0.393666 27 C -1.084242 -0.441973 8.539737 -0.500107 -0.643733 -0.826494 28 C -0.241046 1.069457 -0.500107 9.289328 -0.372608 0.869406 29 C -0.583036 -1.383472 -0.643733 -0.372608 8.990626 -1.393442 30 C 0.469547 0.393666 -0.826494 0.869406 -1.393442 8.323116 31 C -1.102633 -0.610494 0.771144 -4.651270 -0.070776 -0.124716 32 H 0.000006 0.000003 0.000000 0.000000 -0.000001 -0.000005 33 H -0.000211 -0.000043 -0.000005 -0.000004 0.000006 -0.000085 34 H 0.000081 -0.000722 -0.000089 0.000018 -0.000000 0.001065 35 H -0.000027 -0.000013 -0.000001 -0.000000 0.000006 0.000009 36 H 0.041285 0.014457 0.002002 0.003744 -0.025879 0.002609 37 H -0.053430 -0.071744 -0.017643 -0.006150 0.041310 -0.042847 38 H -0.138887 0.653949 0.027017 0.096806 -0.111342 0.087465 39 H 0.073247 -0.064315 0.390386 -0.108667 0.068838 -0.046680 40 H 0.025901 -0.021034 0.053955 -0.077081 0.435405 -0.100218 41 H -0.101667 0.028789 -0.022646 0.022654 -0.004723 0.473026 42 H -0.001384 0.000050 -0.000265 0.000035 0.000364 0.001696 43 H 0.000831 0.002744 0.000648 -0.000018 -0.000436 -0.004044 31 32 33 34 35 36 1 S -0.011094 0.000083 -0.001439 0.032796 -0.000070 0.065172 2 F -0.000000 0.000061 0.000010 -0.026366 -0.011339 -0.000426 3 F -0.000000 0.000298 0.000077 -0.003349 -0.002458 0.030732 4 O -0.000000 -0.000322 -0.001989 0.001799 -0.000474 0.017496 5 H 0.000013 -0.000507 -0.004853 -0.029462 0.000269 0.001701 6 N 0.000000 -0.021347 -0.004268 -0.000343 0.000035 -0.000748 7 N 0.000000 -0.064943 -0.004115 -0.000091 -0.000681 -0.008972 8 N -0.000000 0.033149 -0.046935 0.023327 -0.000527 -0.009651 9 N -0.004727 -0.000010 0.000134 -0.001212 0.000025 -0.064000 10 N -0.299808 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.398732 -0.026340 0.000739 0.000267 0.000167 12 C 0.000000 -0.027549 0.398073 -0.006916 0.000177 0.003389 13 C 0.000055 0.037849 0.087649 -0.095990 -0.000301 0.210177 14 C -0.000193 -0.012677 -0.007127 -0.111144 0.008900 -0.253894 15 C -0.000104 0.006777 -0.032240 -0.136627 -0.012148 -0.074692 16 C 0.000042 -0.009025 0.004670 0.440894 0.004405 -0.009238 17 C 0.000003 0.007790 0.016609 -0.057373 -0.148752 0.023818 18 C 0.000001 -0.003004 0.000034 -0.056181 0.445224 0.014574 19 C -0.000018 -0.002181 -0.005792 0.069433 -0.101771 0.028936 20 C -0.000011 -0.010799 -0.014750 0.073380 0.078246 0.108905 21 C 0.000837 0.000595 -0.002824 0.073492 -0.001939 0.092279 22 C 0.000018 0.000613 0.004253 0.047434 -0.000790 -0.064942 23 C 0.014907 0.000042 0.000459 -0.013394 -0.000034 -0.062048 24 C 0.084904 0.000135 -0.001341 0.002792 -0.000256 -0.025975 25 C -1.102633 0.000006 -0.000211 0.000081 -0.000027 0.041285 26 C -0.610494 0.000003 -0.000043 -0.000722 -0.000013 0.014457 27 C 0.771144 0.000000 -0.000005 -0.000089 -0.000001 0.002002 28 C -4.651270 0.000000 -0.000004 0.000018 -0.000000 0.003744 29 C -0.070776 -0.000001 0.000006 -0.000000 0.000006 -0.025879 30 C -0.124716 -0.000005 -0.000085 0.001065 0.000009 0.002609 31 C 12.873912 -0.000000 -0.000000 -0.000000 -0.000000 -0.000038 32 H -0.000000 0.676802 0.003358 -0.000138 -0.000184 0.000474 33 H -0.000000 0.003358 0.653813 -0.000673 0.000005 -0.000072 34 H -0.000000 -0.000138 -0.000673 0.792171 0.001461 -0.005054 35 H -0.000000 -0.000184 0.000005 0.001461 0.693501 -0.000074 36 H -0.000038 0.000474 -0.000072 -0.005054 -0.000074 0.933147 37 H 0.003565 -0.000000 0.000208 -0.000483 -0.000002 -0.003420 38 H 0.013597 0.000000 -0.000012 0.000006 -0.000000 0.001522 39 H -0.056498 -0.000000 0.000000 -0.000000 0.000000 -0.000118 40 H -0.026853 0.000000 0.000000 -0.000004 0.000000 0.000311 41 H 0.013112 -0.000001 -0.000027 0.000230 -0.000004 -0.012351 42 H 0.000011 -0.002015 0.009319 0.005665 -0.000009 -0.048188 43 H 0.000004 0.000879 -0.012828 -0.005320 0.000019 0.004708 37 38 39 40 41 42 1 S -0.252558 0.016938 -0.000262 -0.000542 0.008154 0.008816 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000102 3 F -0.000014 0.000005 -0.000000 0.000003 -0.000013 -0.022320 4 O 0.004217 -0.000389 0.000006 0.000005 -0.000335 0.010622 5 H 0.001591 -0.000034 0.000003 0.000002 -0.000367 -0.004118 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000004 0.003649 7 N 0.000057 -0.000004 0.000000 -0.000000 0.000056 0.020849 8 N 0.000101 -0.000014 0.000000 -0.000001 0.000109 0.013222 9 N 0.013204 0.004056 -0.000262 0.001238 -0.030187 0.000634 10 N 0.000013 -0.000095 -0.004864 -0.004342 -0.000370 -0.000000 11 C -0.000012 0.000001 -0.000000 0.000000 -0.000001 0.002754 12 C -0.000094 -0.000019 0.000000 0.000001 -0.000086 -0.021849 13 C -0.002888 0.001071 -0.000027 0.000086 -0.004411 0.069619 14 C 0.038685 -0.015186 0.000672 0.001613 -0.025594 -0.126535 15 C 0.000575 -0.000447 0.000014 0.000316 -0.008673 -0.235859 16 C 0.003141 -0.000462 0.000012 0.000020 0.000241 0.018482 17 C 0.000608 -0.000118 0.000004 0.000026 -0.000754 -0.001971 18 C 0.000108 0.000004 -0.000001 -0.000014 0.000084 0.010401 19 C -0.000018 -0.000067 0.000004 -0.000050 0.001868 -0.013374 20 C -0.000051 0.000137 -0.000016 -0.000334 0.006488 0.100723 21 C 0.012817 -0.000321 0.000320 0.002585 -0.023122 0.227790 22 C 0.148951 -0.147866 0.013216 0.007842 0.021055 0.165272 23 C 0.705431 -0.156068 0.022051 0.006322 -0.017986 -0.004495 24 C -0.358509 0.033168 0.019363 0.007163 0.012219 0.029259 25 C -0.053430 -0.138887 0.073247 0.025901 -0.101667 -0.001384 26 C -0.071744 0.653949 -0.064315 -0.021034 0.028789 0.000050 27 C -0.017643 0.027017 0.390386 0.053955 -0.022646 -0.000265 28 C -0.006150 0.096806 -0.108667 -0.077081 0.022654 0.000035 29 C 0.041310 -0.111342 0.068838 0.435405 -0.004723 0.000364 30 C -0.042847 0.087465 -0.046680 -0.100218 0.473026 0.001696 31 C 0.003565 0.013597 -0.056498 -0.026853 0.013112 0.000011 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.002015 33 H 0.000208 -0.000012 0.000000 0.000000 -0.000027 0.009319 34 H -0.000483 0.000006 -0.000000 -0.000004 0.000230 0.005665 35 H -0.000002 -0.000000 0.000000 0.000000 -0.000004 -0.000009 36 H -0.003420 0.001522 -0.000118 0.000311 -0.012351 -0.048188 37 H 0.854563 -0.062168 0.003908 0.000066 -0.003350 -0.000053 38 H -0.062168 0.754106 -0.024679 0.000935 0.000606 0.000031 39 H 0.003908 -0.024679 0.652721 0.000077 0.001046 -0.000001 40 H 0.000066 0.000935 0.000077 0.649700 -0.021382 -0.000011 41 H -0.003350 0.000606 0.001046 -0.021382 0.713766 0.000539 42 H -0.000053 0.000031 -0.000001 -0.000011 0.000539 0.781141 43 H 0.000669 0.000001 -0.000002 0.000010 -0.000333 -0.061702 43 1 S -0.024066 2 F -0.000114 3 F 0.003958 4 O 0.001841 5 H -0.004806 6 N -0.001626 7 N 0.014142 8 N -0.060143 9 N -0.002583 10 N 0.000000 11 C -0.011354 12 C 0.002655 13 C 0.518829 14 C -0.006362 15 C 0.022372 16 C -0.014895 17 C 0.004006 18 C -0.004120 19 C 0.000246 20 C -0.033137 21 C -0.018094 22 C -0.057435 23 C 0.029098 24 C -0.021227 25 C 0.000831 26 C 0.002744 27 C 0.000648 28 C -0.000018 29 C -0.000436 30 C -0.004044 31 C 0.000004 32 H 0.000879 33 H -0.012828 34 H -0.005320 35 H 0.000019 36 H 0.004708 37 H 0.000669 38 H 0.000001 39 H -0.000002 40 H 0.000010 41 H -0.000333 42 H -0.061702 43 H 0.646518 Mulliken charges: 1 1 S -0.620940 2 F -0.314122 3 F -0.292174 4 O -0.454579 5 H 0.323972 6 N -0.502946 7 N -0.362477 8 N 0.330167 9 N -0.155787 10 N -0.325141 11 C 0.312200 12 C 0.400364 13 C -0.333801 14 C 1.318899 15 C 1.459410 16 C -0.202043 17 C -0.308925 18 C 0.371808 19 C -0.820912 20 C -0.705870 21 C -0.438228 22 C 0.753565 23 C 0.972210 24 C -0.484675 25 C 0.857371 26 C -0.541312 27 C -0.503574 28 C 1.163000 29 C -0.356038 30 C -0.055622 31 C -0.816889 32 H -0.012940 33 H -0.010704 34 H -0.015853 35 H 0.049307 36 H 0.068174 37 H 0.041647 38 H -0.033242 39 H 0.060504 40 H 0.058283 41 H -0.025664 42 H 0.063109 43 H 0.090470 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.620940 2 F -0.314122 3 F -0.292174 4 O -0.130607 6 N -0.502946 7 N -0.362477 8 N 0.330167 9 N -0.155787 10 N -0.325141 11 C 0.299260 12 C 0.389660 13 C -0.180222 14 C 1.318899 15 C 1.459410 16 C -0.217896 17 C -0.308925 18 C 0.421114 19 C -0.820912 20 C -0.705870 21 C -0.370054 22 C 0.753565 23 C 1.013856 24 C -0.484675 25 C 0.857371 26 C -0.574554 27 C -0.443070 28 C 1.163000 29 C -0.297755 30 C -0.081286 31 C -0.816889 Electronic spatial extent (au): = 101880.3211 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4352 Y= -14.1084 Z= 12.1176 Tot= 18.6532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.3815 YY= -399.0458 ZZ= -120.0916 XY= -8.0968 XZ= 54.2752 YZ= -17.2696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.7915 YY= -164.8729 ZZ= 114.0814 XY= -8.0968 XZ= 54.2752 YZ= -17.2696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.0285 YYY= -6793.4890 ZZZ= -4630.2668 XYY= -606.2020 XXY= -1420.9878 XXZ= -1132.4284 XZZ= 218.0671 YZZ= -2009.1421 YYZ= -2099.3459 XYZ= 277.2701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7959.9117 YYYY= -95358.6026 ZZZZ= -106942.9723 XXXY= -8460.3172 XXXZ= -5366.2806 YYYX= -11647.0300 YYYZ= -40412.9987 ZZZX= 493.7386 ZZZY= -49223.3878 XXYY= -12788.4474 XXZZ= -12308.8969 YYZZ= -34651.7215 XXYZ= -8990.0053 YYXZ= -642.7924 ZZXY= 943.0087 N-N= 2.805646680209D+03 E-N=-9.721332525667D+03 KE= 1.747821709283D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 21H13F2N5O1S1\JACOL\29-Jun-2023\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf=(cpcm, solvent=acetonitrile)\\isavuconazole_2113413 _PBE1PBE_acetonitrile_UV\\0,1\S,0,2.200602,5.35723,7.722662\F,0,-0.350 034,7.417883,1.469945\F,0,2.952532,10.149521,4.814068\O,0,2.729965,5.9 25614,5.047765\H,0,1.785341,5.732439,4.980158\N,0,5.158022,6.088375,1. 631725\N,0,4.905991,8.150175,2.525445\N,0,4.745914,7.199241,3.470943\N ,0,1.882794,7.727776,8.74626\N,0,-0.105416,9.146811,15.942435\C,0,5.15 156,7.433767,1.444395\C,0,4.894505,5.980109,2.920737\C,0,4.414271,7.54 8979,4.828296\C,0,2.914468,7.31707,5.135126\C,0,2.014347,8.094519,4.12 3217\C,0,1.193768,7.391104,3.236239\C,0,0.433769,8.105526,2.32282\C,0, 0.41706,9.501061,2.306705\C,0,1.256537,10.198852,3.160276\C,0,2.045262 ,9.486311,4.024097\C,0,2.5628,7.842213,6.470922\C,0,2.206195,7.12175,7 .593396\C,0,1.769286,5.504718,9.340527\C,0,1.643062,6.851371,9.725534\ C,0,1.27066,7.321038,11.068373\C,0,1.069941,6.427783,12.128683\C,0,0.7 15953,6.893176,13.384887\C,0,0.558407,8.268915,13.596052\C,0,0.758827, 9.171517,12.542641\C,0,1.112063,8.695777,11.291328\C,0,0.192369,8.7530 54,14.890467\H,0,5.339389,7.900526,0.486733\H,0,4.803759,5.067506,3.49 1702\H,0,1.168455,6.308357,3.198745\H,0,-0.298924,9.99621,1.650146\H,0 ,2.576839,8.92026,6.59604\H,0,1.618836,4.621668,9.947167\H,0,1.191403, 5.359525,11.987086\H,0,0.562284,6.197527,14.202319\H,0,0.636471,10.236 015,12.709946\H,0,1.268485,9.385514,10.469674\H,0,4.66821,8.597162,4.9 70406\H,0,4.998975,6.932053,5.514907\\Version=ES64L-G16RevA.03\HF=-175 3.496803\RMSD=5.817e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 15 hours 13 minutes 45.3 seconds. Elapsed time: 0 days 3 hours 48 minutes 40.8 seconds. File lengths (MBytes): RWF= 4560 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 08:08:11 2023.