Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_chloroform_UV.com Output=isavuconazole_2113413_wB97XD_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-107292.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= 107294. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_wB97XD_chloroform_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ch loroform) ---------------------------------------------------------------------- 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=7,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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_wB97XD_chloroform_UV ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.69531 5.25732 7.29469 F -1.10084 8.02267 3.89108 F 3.91276 9.70838 3.99743 O 3.1149 5.64013 4.84802 H 3.29527 5.41961 3.91254 N 5.25053 7.45392 0.93255 N 4.38384 6.03107 2.44832 N 4.97203 7.0815 3.06941 N 2.05659 7.51032 8.46926 N -0.5046 9.39628 15.39188 C 4.57471 6.3042 1.16992 C 5.47769 7.91654 2.15027 C 4.95454 7.17264 4.5193 C 3.55213 6.9301 5.04656 C 2.44055 8.03317 4.94078 C 1.07986 7.56138 4.59807 C 0.13362 8.43882 4.21434 C 0.37406 9.85862 4.38169 C 1.66249 10.25797 4.34143 C 2.67907 9.39945 4.45213 C 3.09885 7.55278 6.29859 C 2.31846 6.88348 7.35922 C 1.04159 5.47694 8.86462 C 1.33257 6.72591 9.33896 C 0.93917 7.28275 10.64794 C 0.40305 6.47069 11.65501 C 0.02789 7.00935 12.87514 C 0.19122 8.37981 13.10759 C 0.73244 9.20052 12.11227 C 1.10209 8.65102 10.89466 C -0.19361 8.94225 14.37101 H 4.21358 5.64999 0.38991 H 5.98917 8.83148 2.4086 H 0.85059 6.5067 4.67471 H -0.45483 10.48859 4.69903 H 3.7383 8.3284 6.70734 H 0.47831 4.68688 9.33904 H 0.28517 5.4045 11.4962 H -0.38503 6.37363 13.64997 H 0.85953 10.26155 12.29471 H 1.5218 9.28015 10.11898 H 5.33863 8.14861 4.80271 H 5.60155 6.39597 4.93512 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695309 5.257315 7.294691 2 9 0 -1.100839 8.022675 3.891075 3 9 0 3.912763 9.708378 3.997432 4 8 0 3.114902 5.640134 4.848023 5 1 0 3.295265 5.419607 3.912542 6 7 0 5.250529 7.453919 0.932545 7 7 0 4.383835 6.031067 2.448317 8 7 0 4.972034 7.081504 3.069411 9 7 0 2.056588 7.510315 8.469256 10 7 0 -0.504604 9.396275 15.391879 11 6 0 4.574713 6.304198 1.169915 12 6 0 5.477690 7.916539 2.150272 13 6 0 4.954535 7.172640 4.519301 14 6 0 3.552128 6.930098 5.046559 15 6 0 2.440549 8.033169 4.940784 16 6 0 1.079862 7.561377 4.598069 17 6 0 0.133622 8.438822 4.214335 18 6 0 0.374056 9.858620 4.381690 19 6 0 1.662488 10.257973 4.341434 20 6 0 2.679065 9.399449 4.452129 21 6 0 3.098854 7.552776 6.298592 22 6 0 2.318456 6.883479 7.359217 23 6 0 1.041593 5.476939 8.864620 24 6 0 1.332574 6.725914 9.338965 25 6 0 0.939174 7.282749 10.647936 26 6 0 0.403052 6.470691 11.655012 27 6 0 0.027891 7.009348 12.875142 28 6 0 0.191215 8.379806 13.107593 29 6 0 0.732437 9.200517 12.112273 30 6 0 1.102086 8.651019 10.894663 31 6 0 -0.193608 8.942246 14.371010 32 1 0 4.213583 5.649987 0.389908 33 1 0 5.989168 8.831477 2.408604 34 1 0 0.850594 6.506696 4.674711 35 1 0 -0.454830 10.488588 4.699025 36 1 0 3.738298 8.328401 6.707338 37 1 0 0.478311 4.686879 9.339039 38 1 0 0.285174 5.404500 11.496199 39 1 0 -0.385029 6.373630 13.649972 40 1 0 0.859531 10.261552 12.294713 41 1 0 1.521803 9.280145 10.118979 42 1 0 5.338631 8.148614 4.802710 43 1 0 5.601553 6.395973 4.935122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200987 0.000000 3 F 5.966656 5.290474 0.000000 4 O 2.854466 4.936064 4.232103 0.000000 5 H 3.745014 5.109027 4.333828 0.977900 0.000000 6 N 7.611935 7.029670 4.033080 4.814736 4.103884 7 N 5.595910 6.010799 4.017995 2.742555 1.924272 8 N 5.649565 6.200058 2.980561 2.947872 2.506856 9 N 2.566347 5.584944 5.317337 4.210812 5.164206 10 N 9.356017 11.597878 12.224727 11.763601 12.729025 11 C 6.848344 6.524551 4.474536 4.012544 3.153013 12 C 6.916858 6.805785 3.011924 4.247664 3.755429 13 C 4.689756 6.146933 2.790628 2.416792 2.488867 14 C 3.361559 4.917212 2.991582 1.376441 1.906189 15 C 3.715054 3.693701 2.421498 2.487966 2.935733 16 C 3.599895 2.338395 3.604956 2.809811 3.156760 17 C 4.695684 1.342226 3.992584 4.137904 4.382091 18 C 5.603864 2.405559 3.562678 5.052260 5.334641 19 C 5.807700 3.582647 2.341822 4.867297 5.124421 20 C 5.119102 4.061768 1.350628 3.805146 4.063250 21 C 2.869023 4.863575 3.256441 2.400543 3.206590 22 C 1.742666 5.001735 4.671559 2.913130 3.869967 23 C 1.714718 5.983890 7.059618 4.523085 5.441085 24 C 2.543111 6.105947 6.639612 4.952189 5.916474 25 C 3.989784 7.096782 7.678223 6.408663 7.374822 26 C 4.706868 8.059098 9.024368 7.374216 8.331597 27 C 6.082050 9.111220 10.059360 8.708560 9.671153 28 C 6.767723 9.313493 9.930260 9.180100 10.146274 29 C 6.299608 8.505075 8.730581 8.433374 9.386104 30 C 4.982865 7.368714 7.522613 7.048313 8.000129 31 C 8.198842 10.559248 11.183039 10.608368 11.574142 32 H 7.360158 6.791973 5.438314 4.591512 3.647648 33 H 7.421974 7.288352 2.757678 4.939316 4.599978 34 H 3.023043 2.592367 4.481780 2.430650 2.781920 35 H 6.223086 2.674105 4.491863 6.022682 6.354238 36 H 3.735018 5.607321 3.046041 3.327530 4.058109 37 H 2.446598 6.580392 8.095905 5.294292 6.157840 38 H 4.434277 8.161727 9.376261 7.229186 8.159211 39 H 6.779643 9.923094 11.079851 9.500623 10.453338 40 H 7.123281 8.914973 8.858504 9.049718 9.981885 41 H 4.918320 6.873592 6.585849 6.600805 7.521222 42 H 5.276682 6.504899 2.261512 3.352536 3.523524 43 H 4.703493 6.975547 3.834488 2.600445 2.705166 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185747 6.622383 6.151588 0.000000 10 N 15.683324 14.239286 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815117 15.415079 12 C 1.322300 2.200081 1.340816 7.197119 14.605397 13 C 3.609924 2.432666 1.452857 4.910628 12.367688 14 C 4.481525 2.872430 2.438887 3.779966 11.382651 15 C 4.929249 3.741278 3.288787 3.587606 10.943371 16 C 5.553564 4.228418 4.209047 3.992830 11.062717 17 C 6.158159 5.194267 5.153969 4.760701 11.236616 18 C 6.438880 5.870811 5.529543 5.005362 11.054866 19 C 5.688346 5.371811 4.760367 4.974319 11.293854 20 C 4.773362 4.274050 3.541537 4.482590 11.393590 21 C 5.782209 4.334904 3.762780 2.408299 9.953455 22 C 7.086929 5.395307 5.048081 1.301416 8.877357 23 C 9.194640 7.255797 7.183832 2.306761 7.768979 24 C 9.303132 7.567961 7.258059 1.376908 6.866136 25 C 10.630423 8.981434 8.587112 2.459074 5.390407 26 C 11.808305 10.040076 9.744805 3.736849 4.831879 27 C 13.042209 11.342397 10.981900 4.876311 3.509264 28 C 13.216873 11.692511 11.194057 5.074426 2.595253 29 C 12.184009 10.806025 10.209689 4.228680 3.510613 30 C 10.857551 9.432645 8.869862 2.845150 4.833406 31 C 14.575530 13.098800 12.564727 6.476458 1.159756 32 H 2.150322 2.100299 3.131170 8.566756 16.166481 33 H 2.149885 3.228152 2.129233 7.344532 14.527681 34 H 5.853244 4.203195 4.460231 4.106123 11.182304 35 H 7.479753 6.953262 6.611711 5.421436 10.748616 36 H 6.033224 4.881979 4.038734 2.569391 9.724393 37 H 10.054835 8.033804 8.076881 3.349518 7.731844 38 H 11.850977 9.952677 9.787224 4.090813 5.633324 39 H 13.952042 12.179347 11.880551 5.838952 3.490691 40 H 12.500501 11.281367 10.589220 4.861725 3.493137 41 H 10.081124 8.808336 8.150738 2.477878 5.650070 42 H 3.933007 3.307387 2.068198 4.962136 12.158559 43 H 4.154888 2.792882 2.084976 5.128220 12.475205 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537592 0.000000 14 C 4.057807 3.615153 1.517753 0.000000 15 C 4.665131 4.126110 2.690406 1.569574 0.000000 16 C 5.054377 5.045666 3.894921 2.590706 1.480375 17 C 5.792098 5.752582 4.993738 3.828189 2.452386 18 C 6.371415 5.898982 5.311705 4.372463 2.813406 19 C 5.845676 4.983901 4.515362 3.891361 2.431944 20 C 4.893566 3.915338 3.184486 2.685755 1.470508 21 C 5.480915 4.795805 2.598833 1.469956 1.583599 22 C 6.613148 6.179084 3.885569 2.621547 2.680581 23 C 8.507396 8.409107 6.088375 4.795002 4.887523 24 C 8.799016 8.383131 6.045439 4.836617 4.720225 25 C 10.198411 9.654538 7.327716 6.190906 5.948852 26 C 11.285731 10.871178 8.492768 7.334806 7.188434 27 C 12.577089 12.064251 9.701472 8.585641 8.356026 28 C 12.885316 12.174741 9.894707 8.853116 8.477997 29 C 11.953533 11.108892 8.921414 7.939129 7.463954 30 C 10.589496 9.805598 7.594222 6.569977 6.133669 31 C 14.281635 13.511556 11.255712 10.248154 9.833329 32 H 1.080193 3.135938 4.463112 4.874485 5.434490 33 H 3.149948 1.079563 2.877021 4.063645 4.431921 34 H 5.117974 5.456232 4.160525 2.759679 2.220106 35 H 7.433710 6.950279 6.347365 5.370227 3.804044 36 H 5.954833 4.895096 2.757267 2.179013 2.211793 37 H 9.280669 9.332892 7.031747 5.736355 5.864527 38 H 11.217921 10.982664 8.579415 7.389066 7.384376 39 H 13.429657 12.999813 10.607474 9.477847 9.305263 40 H 12.378383 11.390178 9.314906 8.419287 7.845099 41 H 9.912733 9.000486 6.897943 5.947637 5.404882 42 H 4.145195 2.666200 1.086451 2.176198 2.903665 43 H 3.903794 3.175351 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770730 2.379684 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639731 3.731194 4.051661 3.634791 2.644967 22 C 3.101225 4.133143 4.636574 4.574333 3.861516 23 C 4.748663 5.587693 6.304078 6.610825 6.126784 24 C 4.820576 5.534742 5.941984 6.128589 5.730793 25 C 6.057914 6.586094 6.798552 7.010500 6.774634 26 C 7.172734 7.701286 8.023722 8.331753 8.101814 27 C 8.361897 8.778619 8.965317 9.276295 9.148139 28 C 8.594854 8.893640 8.852215 9.085026 9.063450 29 C 7.698750 7.957147 7.766817 7.897414 7.906120 30 C 6.390220 6.753498 6.663869 6.770610 6.674822 31 C 9.951829 10.174407 10.047313 10.284387 10.336609 32 H 5.584106 6.248994 6.956212 6.584541 5.737147 33 H 5.523423 6.140217 6.039667 4.948826 3.931332 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088399 2.159650 3.326932 36 H 3.479170 4.384170 4.366730 3.691847 2.712026 37 H 5.576863 6.360698 7.164711 7.577296 7.136773 38 H 7.271028 7.890223 8.394243 8.754648 8.444481 39 H 9.246275 9.672914 9.930882 10.292197 10.156011 40 H 8.159523 8.315155 7.938134 7.993710 8.096916 41 H 5.799131 6.123699 5.879493 5.861396 5.785039 42 H 4.303933 5.246191 5.267673 4.263355 2.959863 43 H 4.681609 5.881414 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863530 3.588524 2.540011 1.475884 0.000000 26 C 6.093397 4.721549 3.030110 2.508630 1.400381 27 C 7.278540 5.973940 4.411367 3.779825 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795155 29 C 6.489520 5.520477 4.950541 3.764978 2.421747 30 C 5.130018 4.135593 3.768225 2.485830 1.399849 31 C 8.828073 7.727498 6.622266 5.706386 4.230651 32 H 6.306804 7.326955 9.050536 9.462740 10.891042 33 H 5.012085 6.463543 8.798384 8.610875 9.787113 34 H 2.964110 3.082719 4.318821 4.694212 6.024078 35 H 4.879168 5.269207 6.686411 6.235509 6.900014 36 H 1.085153 2.128074 4.478495 3.909083 4.945381 37 H 4.932031 3.482941 1.080072 2.210753 2.943492 38 H 6.288641 4.841098 2.739092 2.738036 2.162195 39 H 8.220135 6.866031 5.073352 4.653928 3.404737 40 H 6.950216 6.156213 5.889924 4.632597 3.404627 41 H 4.479537 3.740983 4.033410 2.677373 2.146822 42 H 2.758494 4.154245 6.488567 6.216927 7.366927 43 H 3.075833 4.110064 6.089237 6.142221 7.427004 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412594 2.787701 2.408382 1.386060 0.000000 31 C 3.720381 2.454135 1.435496 2.454823 3.721374 32 H 11.920414 13.238163 13.615097 12.733361 11.359467 33 H 11.057760 12.182175 12.177382 11.042219 9.794352 34 H 6.994726 8.256910 8.663534 7.911255 6.584009 35 H 8.078689 8.898709 8.693006 7.617413 6.647299 36 H 6.249354 7.317706 7.317630 6.245727 4.958567 37 H 2.924274 4.254499 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384947 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406543 3.871658 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393065 2.145381 1.083350 42 H 8.609844 9.729648 9.773455 8.703633 7.437245 43 H 8.496288 9.720383 9.999832 9.115111 7.800421 31 32 33 34 35 31 C 0.000000 32 H 15.024431 0.000000 33 H 13.466185 4.165299 0.000000 34 H 10.051889 5.513908 6.078223 0.000000 35 H 9.798301 7.985902 7.036843 4.190488 0.000000 36 H 8.635309 6.878206 4.878382 3.973539 5.126602 37 H 6.624225 9.745090 9.776409 5.020586 7.487343 38 H 4.583603 11.783139 11.263397 6.933054 8.520395 39 H 2.674757 14.053476 13.154458 9.060893 9.851761 40 H 2.675945 13.200022 11.229134 8.494908 7.711911 41 H 4.597453 10.727467 8.922362 6.146755 5.894346 42 H 11.080969 5.194390 2.573178 4.780665 6.249033 43 H 11.362367 4.810606 3.530612 4.759379 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588357 2.281583 0.000000 39 H 8.308016 4.708994 2.455020 0.000000 40 H 6.575951 6.321259 4.955650 4.301348 0.000000 41 H 4.178272 4.774440 4.294952 4.954972 2.477011 42 H 2.494193 7.495639 8.824420 10.685733 8.980922 43 H 3.216636 6.968723 8.502625 10.572997 9.570426 41 42 43 41 H 0.000000 42 H 6.641630 0.000000 43 H 7.199665 1.777192 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): 0.3248754 0.0642520 0.0618850 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 2862.8921385932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8580214994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.26D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.92D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3214 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3248 3198. Error on total polarization charges = 0.01721 SCF Done: E(RwB97XD) = -1754.70421087 A.U. after 18 cycles NFock= 18 Conv=0.66D-08 -V/T= 2.0033 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 0.12016977D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3214 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3248 3198. 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 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 18 New state 6 was old state 7 New state 7 was old state 9 New state 9 was old state 12 New state 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 8 was old state 10 New state 9 was old state 8 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 146 NMult 136 NNew 10 Iteration 8 Dimension 150 NMult 146 NNew 4 *********************************************************************** 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 0.0478 -0.9714 0.5390 1.2364 0.0774 2 0.3875 0.6097 -0.2850 0.6031 0.0511 3 -0.3494 0.9358 -0.9344 1.8710 0.1931 4 0.3764 -1.0074 -2.3588 6.7207 0.7425 5 1.0743 -0.5786 -0.7391 2.0350 0.2396 6 0.2275 -0.4396 0.1030 0.2556 0.0309 7 0.0601 -0.2689 0.7204 0.5948 0.0755 8 -0.3012 0.1062 0.9401 0.9858 0.1277 9 -0.0107 0.0685 -0.3003 0.0950 0.0125 10 -0.1514 0.1247 0.9247 0.8936 0.1206 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0046 0.0909 -0.0511 0.0109 0.0773 2 -0.0493 -0.0782 0.0360 0.0098 0.0516 3 0.0540 -0.1454 0.1444 0.0449 0.1935 4 -0.0618 0.1670 0.3906 0.1842 0.7411 5 -0.1897 0.1022 0.1297 0.0633 0.2388 6 -0.0414 0.0794 -0.0185 0.0084 0.0307 7 -0.0111 0.0520 -0.1373 0.0217 0.0759 8 0.0588 -0.0195 -0.1833 0.0374 0.1284 9 0.0014 -0.0136 0.0591 0.0037 0.0124 10 0.0307 -0.0258 -0.1872 0.0367 0.1207 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6448 0.3361 0.1790 2 0.9008 -0.4128 1.3481 3 3.7455 -0.6218 -1.8888 4 1.8525 -2.3969 0.9762 5 0.1092 -2.6613 3.2495 6 -1.5104 -0.3116 0.9921 7 -1.6429 0.7737 1.7067 8 -2.1724 1.6523 -1.4635 9 0.4007 -0.4439 0.4040 10 -2.2109 1.6648 -0.3507 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1672 3.2218 -1.3898 0.2626 -0.1614 -0.0059 2 -0.3263 -2.5652 0.9361 -1.1590 -0.2863 -0.0405 3 0.2822 -4.0397 3.7773 0.5294 0.7005 0.5280 4 -0.0935 4.2876 15.8697 -0.6388 -1.1347 9.2344 5 -1.3913 3.2320 4.8947 -2.5922 -1.7604 2.8732 6 -0.4432 2.4637 -0.9934 -0.4800 -0.0920 0.9738 7 -0.1543 1.5420 -4.8905 -0.0051 -0.1093 -1.8595 8 0.7004 -1.1512 -5.5354 0.7918 0.2939 -3.5416 9 -0.0701 -0.2616 1.9130 -0.0670 -0.0489 0.8817 10 0.2980 -0.5694 -6.0737 0.0905 0.1621 -2.6095 <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 85.3613 44.5516 88.0846 72.6658 80.54 2 46.4417 133.2196 22.9964 67.5526 77.32 3 -9.1164 -270.4390 370.7433 30.3960 88.73 4 -168.5970 -115.3974 -285.4269 -189.8071 95.61 5 -13.6763 384.1131 145.0894 171.8421 83.00 6 -52.4234 -9.7155 138.2374 25.3662 83.31 7 -348.8474 -364.3919 59.6525 -217.8622 118.65 8 175.8954 140.3196 77.6371 131.2840 79.60 9 45.3562 53.0616 10.8454 36.4211 45.90 10 17.2927 -114.4535 -61.0120 -52.7243 94.86 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 55.5918 230.9055 -68.2265 72.7570 2 -246.8025 177.9734 271.7350 67.6353 3 925.5818 411.5058 -1248.0240 29.6879 4 -493.1542 -1707.5762 1628.3558 -190.7915 5 -82.9351 -1088.8839 1698.2931 175.4913 6 243.0314 -96.8581 -72.2416 24.6439 7 69.8801 147.1114 -869.4526 -217.4870 8 -462.7488 -124.0996 972.9789 128.7102 9 3.0443 21.5085 85.7720 36.7749 10 -236.7366 -146.8646 229.3466 -51.4182 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0002 -0.0883 -0.0275 0.1160 0.0774 2 -0.0191 -0.0477 -0.0103 0.0770 0.0513 3 -0.0189 -0.1361 -0.1349 0.2899 0.1933 4 -0.0233 -0.1682 -0.9213 1.1127 0.7418 5 -0.2038 -0.0591 -0.0959 0.3588 0.2392 6 -0.0094 -0.0349 -0.0019 0.0462 0.0308 7 -0.0007 -0.0140 -0.0989 0.1136 0.0757 8 -0.0177 -0.0021 -0.1723 0.1921 0.1281 9 -0.0000 -0.0009 -0.0178 0.0187 0.0125 10 -0.0047 -0.0032 -0.1731 0.1810 0.1207 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.5563 eV 485.02 nm f=0.0774 =0.000 106 ->109 0.17244 107 ->109 0.35068 108 ->109 0.57562 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.61026908 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 3.4589 eV 358.45 nm f=0.0511 =0.000 106 ->109 0.65995 107 ->109 -0.17664 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.2128 eV 294.30 nm f=0.1931 =0.000 103 ->109 0.12770 104 ->109 -0.30755 106 ->109 0.12750 107 ->109 0.45041 108 ->109 -0.33528 108 ->111 -0.12826 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.5097 eV 274.93 nm f=0.7425 =0.000 107 ->110 0.47800 108 ->110 -0.47648 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8063 eV 257.96 nm f=0.2396 =0.000 100 ->109 0.17723 102 ->109 -0.29264 103 ->109 -0.17697 104 ->109 0.33684 105 ->110 -0.14930 107 ->109 0.18464 107 ->111 0.15996 108 ->111 -0.24853 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9370 eV 251.13 nm f=0.0309 =0.000 102 ->109 -0.15208 104 ->109 0.10981 104 ->110 -0.10035 105 ->110 0.47822 107 ->109 0.13197 107 ->111 -0.17987 107 ->113 0.21140 108 ->111 0.13488 108 ->113 -0.17068 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1799 eV 239.35 nm f=0.0755 =0.000 102 ->109 -0.15212 105 ->110 -0.14767 107 ->109 0.15192 108 ->111 0.41440 108 ->112 -0.16000 108 ->113 0.15055 108 ->117 0.14929 108 ->119 -0.10216 108 ->120 -0.11607 108 ->121 0.12157 108 ->122 0.14142 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2873 eV 234.49 nm f=0.1277 =0.000 105 ->110 -0.12167 107 ->109 0.13439 107 ->111 -0.16173 107 ->112 0.10478 107 ->117 -0.14354 107 ->120 0.12544 107 ->121 -0.10667 107 ->122 -0.14350 108 ->111 0.24606 108 ->113 0.11736 108 ->115 0.12266 108 ->117 -0.18803 108 ->119 0.13593 108 ->120 0.20153 108 ->121 -0.16231 108 ->122 -0.20200 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3680 eV 230.97 nm f=0.0125 =0.000 100 ->109 -0.14124 101 ->109 0.39479 101 ->110 -0.16384 101 ->111 0.30063 101 ->113 0.13535 102 ->109 -0.20493 102 ->110 0.10483 102 ->111 -0.20152 103 ->109 -0.10265 108 ->111 -0.10537 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5102 eV 225.01 nm f=0.1206 =0.000 97 ->109 -0.16110 100 ->109 0.11096 101 ->109 0.16989 102 ->109 0.29737 102 ->110 -0.10676 103 ->109 0.18940 104 ->109 0.24260 104 ->110 -0.14416 105 ->109 0.12032 107 ->110 -0.16908 107 ->111 0.24089 107 ->113 0.10606 108 ->110 -0.15928 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07275 -24.84464 -24.83632 -19.28761 -14.54633 Alpha occ. eigenvalues -- -14.48475 -14.45481 -14.44580 -14.44564 -10.40933 Alpha occ. eigenvalues -- -10.40612 -10.39287 -10.38198 -10.37245 -10.36400 Alpha occ. eigenvalues -- -10.35911 -10.35419 -10.35367 -10.34546 -10.34355 Alpha occ. eigenvalues -- -10.34123 -10.33467 -10.33344 -10.33002 -10.32190 Alpha occ. eigenvalues -- -10.32041 -10.31942 -10.31293 -10.30856 -10.28567 Alpha occ. eigenvalues -- -8.11210 -6.06027 -6.05653 -6.05364 -1.35725 Alpha occ. eigenvalues -- -1.35077 -1.21549 -1.18541 -1.09580 -1.03439 Alpha occ. eigenvalues -- -1.02597 -1.02099 -0.99250 -0.97292 -0.96092 Alpha occ. eigenvalues -- -0.92122 -0.91736 -0.87665 -0.87491 -0.86833 Alpha occ. eigenvalues -- -0.86090 -0.83030 -0.77030 -0.75436 -0.74874 Alpha occ. eigenvalues -- -0.73608 -0.73041 -0.72820 -0.71649 -0.68670 Alpha occ. eigenvalues -- -0.67477 -0.66435 -0.66370 -0.65897 -0.64045 Alpha occ. eigenvalues -- -0.63982 -0.62262 -0.61781 -0.59733 -0.59220 Alpha occ. eigenvalues -- -0.58946 -0.57776 -0.57732 -0.56617 -0.56266 Alpha occ. eigenvalues -- -0.55298 -0.54790 -0.54092 -0.53630 -0.53550 Alpha occ. eigenvalues -- -0.53168 -0.52015 -0.51766 -0.50672 -0.50564 Alpha occ. eigenvalues -- -0.50040 -0.49052 -0.48144 -0.47815 -0.47221 Alpha occ. eigenvalues -- -0.46794 -0.46142 -0.45309 -0.45070 -0.43105 Alpha occ. eigenvalues -- -0.42865 -0.42262 -0.39684 -0.39281 -0.38815 Alpha occ. eigenvalues -- -0.38537 -0.37832 -0.37208 -0.36441 -0.35843 Alpha occ. eigenvalues -- -0.34193 -0.31869 -0.30343 Alpha virt. eigenvalues -- -0.05082 -0.01478 0.01788 0.03457 0.03669 Alpha virt. eigenvalues -- 0.04146 0.04639 0.04768 0.05125 0.05302 Alpha virt. eigenvalues -- 0.05818 0.06278 0.06612 0.06800 0.06978 Alpha virt. eigenvalues -- 0.07767 0.08022 0.08074 0.08508 0.08720 Alpha virt. eigenvalues -- 0.09057 0.09119 0.09444 0.09593 0.10255 Alpha virt. eigenvalues -- 0.10354 0.10628 0.10866 0.11197 0.11380 Alpha virt. eigenvalues -- 0.11584 0.11800 0.12218 0.12385 0.13124 Alpha virt. eigenvalues -- 0.13309 0.13676 0.13747 0.14120 0.14197 Alpha virt. eigenvalues -- 0.14593 0.14966 0.15284 0.15512 0.15544 Alpha virt. eigenvalues -- 0.15703 0.15910 0.15996 0.16144 0.16431 Alpha virt. eigenvalues -- 0.16596 0.16852 0.17121 0.17297 0.17751 Alpha virt. eigenvalues -- 0.17968 0.18357 0.18439 0.18685 0.18808 Alpha virt. eigenvalues -- 0.19057 0.19203 0.19646 0.19761 0.19860 Alpha virt. eigenvalues -- 0.20006 0.20245 0.20418 0.20670 0.21077 Alpha virt. eigenvalues -- 0.21106 0.21403 0.21711 0.21893 0.22197 Alpha virt. eigenvalues -- 0.22439 0.22641 0.22974 0.23147 0.23379 Alpha virt. eigenvalues -- 0.23527 0.23742 0.23993 0.24501 0.24876 Alpha virt. eigenvalues -- 0.25094 0.25214 0.25502 0.26063 0.26199 Alpha virt. eigenvalues -- 0.26440 0.26617 0.26795 0.27230 0.27407 Alpha virt. eigenvalues -- 0.27702 0.27895 0.28145 0.28390 0.28647 Alpha virt. eigenvalues -- 0.28924 0.29108 0.29160 0.29445 0.29633 Alpha virt. eigenvalues -- 0.29747 0.30173 0.30431 0.30542 0.30818 Alpha virt. eigenvalues -- 0.31184 0.31336 0.31666 0.32011 0.32164 Alpha virt. eigenvalues -- 0.32186 0.32450 0.32766 0.32797 0.33209 Alpha virt. eigenvalues -- 0.33265 0.33656 0.33721 0.33981 0.34303 Alpha virt. eigenvalues -- 0.34378 0.34642 0.35055 0.35183 0.35610 Alpha virt. eigenvalues -- 0.35657 0.35802 0.36181 0.36400 0.36614 Alpha virt. eigenvalues -- 0.36872 0.37226 0.37378 0.37542 0.38148 Alpha virt. eigenvalues -- 0.38455 0.38916 0.39090 0.39427 0.39612 Alpha virt. eigenvalues -- 0.39758 0.39923 0.40449 0.40722 0.40787 Alpha virt. eigenvalues -- 0.41411 0.41708 0.41862 0.42364 0.42617 Alpha virt. eigenvalues -- 0.42758 0.43380 0.43639 0.44145 0.44248 Alpha virt. eigenvalues -- 0.44628 0.45200 0.45629 0.45855 0.46171 Alpha virt. eigenvalues -- 0.46487 0.46953 0.47585 0.47906 0.48116 Alpha virt. eigenvalues -- 0.48512 0.48677 0.48880 0.49300 0.49570 Alpha virt. eigenvalues -- 0.50378 0.50711 0.50966 0.51575 0.51993 Alpha virt. eigenvalues -- 0.52048 0.52753 0.52919 0.53268 0.53421 Alpha virt. eigenvalues -- 0.53880 0.54257 0.54432 0.54675 0.55211 Alpha virt. eigenvalues -- 0.55775 0.56253 0.56758 0.56913 0.57330 Alpha virt. eigenvalues -- 0.57544 0.58091 0.58731 0.59071 0.59479 Alpha virt. eigenvalues -- 0.60048 0.60103 0.61138 0.61327 0.61615 Alpha virt. eigenvalues -- 0.61705 0.62291 0.62760 0.62826 0.63213 Alpha virt. eigenvalues -- 0.63732 0.63965 0.64593 0.64761 0.65174 Alpha virt. eigenvalues -- 0.65375 0.65697 0.66003 0.66330 0.66588 Alpha virt. eigenvalues -- 0.66764 0.67345 0.67504 0.67886 0.68267 Alpha virt. eigenvalues -- 0.68599 0.68859 0.69462 0.69730 0.70276 Alpha virt. eigenvalues -- 0.70853 0.71148 0.71575 0.72210 0.72327 Alpha virt. eigenvalues -- 0.72516 0.73139 0.73510 0.73999 0.74150 Alpha virt. eigenvalues -- 0.74672 0.75234 0.75356 0.75656 0.75941 Alpha virt. eigenvalues -- 0.76282 0.76498 0.76882 0.77057 0.77715 Alpha virt. eigenvalues -- 0.77924 0.78328 0.78502 0.78684 0.79224 Alpha virt. eigenvalues -- 0.79530 0.80236 0.80555 0.80756 0.81052 Alpha virt. eigenvalues -- 0.81210 0.81799 0.82043 0.82270 0.82754 Alpha virt. eigenvalues -- 0.82867 0.83056 0.83471 0.83532 0.84143 Alpha virt. eigenvalues -- 0.84536 0.84777 0.85217 0.85286 0.85888 Alpha virt. eigenvalues -- 0.85933 0.86498 0.86775 0.86864 0.87121 Alpha virt. eigenvalues -- 0.87448 0.87701 0.88502 0.88707 0.88968 Alpha virt. eigenvalues -- 0.89635 0.90205 0.90419 0.90723 0.91238 Alpha virt. eigenvalues -- 0.91399 0.92001 0.92377 0.92615 0.93077 Alpha virt. eigenvalues -- 0.93892 0.94202 0.94482 0.94813 0.94923 Alpha virt. eigenvalues -- 0.95195 0.95667 0.96010 0.96154 0.96924 Alpha virt. eigenvalues -- 0.97030 0.97264 0.97535 0.97717 0.98234 Alpha virt. eigenvalues -- 0.98580 0.98948 0.99340 0.99630 1.00245 Alpha virt. eigenvalues -- 1.00569 1.01138 1.01897 1.02058 1.02326 Alpha virt. eigenvalues -- 1.02536 1.03204 1.03852 1.03898 1.04291 Alpha virt. eigenvalues -- 1.04622 1.05303 1.05880 1.06338 1.06980 Alpha virt. eigenvalues -- 1.07052 1.07403 1.07835 1.08863 1.08976 Alpha virt. eigenvalues -- 1.09107 1.09451 1.09784 1.10321 1.10958 Alpha virt. eigenvalues -- 1.11725 1.12444 1.12762 1.13532 1.13953 Alpha virt. eigenvalues -- 1.14228 1.14981 1.15245 1.16089 1.17173 Alpha virt. eigenvalues -- 1.17571 1.18072 1.18549 1.18891 1.19323 Alpha virt. eigenvalues -- 1.19512 1.19740 1.20450 1.20768 1.21836 Alpha virt. eigenvalues -- 1.21907 1.22660 1.23500 1.23781 1.25024 Alpha virt. eigenvalues -- 1.25448 1.26076 1.26421 1.26560 1.27280 Alpha virt. eigenvalues -- 1.27728 1.28342 1.29148 1.29620 1.30442 Alpha virt. eigenvalues -- 1.30638 1.31146 1.31536 1.32202 1.32676 Alpha virt. eigenvalues -- 1.33100 1.33769 1.34743 1.34949 1.35512 Alpha virt. eigenvalues -- 1.36202 1.36293 1.36662 1.37066 1.37927 Alpha virt. eigenvalues -- 1.38573 1.38836 1.39443 1.39829 1.40179 Alpha virt. eigenvalues -- 1.41352 1.41990 1.42836 1.43589 1.43918 Alpha virt. eigenvalues -- 1.44926 1.45609 1.45649 1.46878 1.47134 Alpha virt. eigenvalues -- 1.47646 1.48654 1.48989 1.49727 1.50618 Alpha virt. eigenvalues -- 1.50835 1.51669 1.51693 1.51826 1.52421 Alpha virt. eigenvalues -- 1.53094 1.53663 1.54130 1.55552 1.56008 Alpha virt. eigenvalues -- 1.56415 1.57182 1.57603 1.58340 1.59401 Alpha virt. eigenvalues -- 1.60015 1.60080 1.60769 1.61386 1.61643 Alpha virt. eigenvalues -- 1.62317 1.62623 1.63007 1.64524 1.64554 Alpha virt. eigenvalues -- 1.65343 1.65934 1.66805 1.67033 1.68204 Alpha virt. eigenvalues -- 1.68391 1.68660 1.70128 1.70751 1.71813 Alpha virt. eigenvalues -- 1.72422 1.74358 1.75047 1.76100 1.77108 Alpha virt. eigenvalues -- 1.77883 1.78731 1.79927 1.80319 1.81403 Alpha virt. eigenvalues -- 1.82214 1.82410 1.83004 1.84272 1.84464 Alpha virt. eigenvalues -- 1.85600 1.86148 1.87156 1.88296 1.88559 Alpha virt. eigenvalues -- 1.89170 1.90319 1.90721 1.92792 1.93743 Alpha virt. eigenvalues -- 1.94491 1.96175 1.96725 1.97338 1.98173 Alpha virt. eigenvalues -- 2.00051 2.00225 2.01169 2.01775 2.04795 Alpha virt. eigenvalues -- 2.05182 2.05834 2.07141 2.08385 2.09537 Alpha virt. eigenvalues -- 2.10224 2.10825 2.12118 2.13015 2.13372 Alpha virt. eigenvalues -- 2.13749 2.14112 2.15731 2.17132 2.17538 Alpha virt. eigenvalues -- 2.18264 2.19219 2.20692 2.21199 2.22784 Alpha virt. eigenvalues -- 2.23485 2.24338 2.25016 2.26469 2.28003 Alpha virt. eigenvalues -- 2.29988 2.30631 2.32249 2.33223 2.34778 Alpha virt. eigenvalues -- 2.35530 2.36558 2.37466 2.38544 2.39360 Alpha virt. eigenvalues -- 2.41318 2.42063 2.43048 2.45121 2.46110 Alpha virt. eigenvalues -- 2.47662 2.49124 2.49848 2.50501 2.51372 Alpha virt. eigenvalues -- 2.52606 2.53897 2.55360 2.56202 2.58741 Alpha virt. eigenvalues -- 2.59352 2.60860 2.61887 2.63005 2.63603 Alpha virt. eigenvalues -- 2.64368 2.64611 2.65904 2.68467 2.71806 Alpha virt. eigenvalues -- 2.73250 2.73561 2.74170 2.75185 2.78218 Alpha virt. eigenvalues -- 2.79936 2.80632 2.84314 2.85626 2.88030 Alpha virt. eigenvalues -- 2.88360 2.89562 2.91511 2.92474 2.92604 Alpha virt. eigenvalues -- 2.93153 2.94726 2.95873 2.97311 2.97772 Alpha virt. eigenvalues -- 2.98604 2.99221 2.99841 3.00963 3.01496 Alpha virt. eigenvalues -- 3.02545 3.03544 3.04104 3.04339 3.05038 Alpha virt. eigenvalues -- 3.06053 3.06919 3.07626 3.08906 3.09353 Alpha virt. eigenvalues -- 3.11732 3.12346 3.13732 3.14763 3.16000 Alpha virt. eigenvalues -- 3.17715 3.18451 3.19013 3.20722 3.21643 Alpha virt. eigenvalues -- 3.22345 3.23163 3.23612 3.23864 3.24282 Alpha virt. eigenvalues -- 3.26339 3.27680 3.28088 3.29551 3.31228 Alpha virt. eigenvalues -- 3.31979 3.32506 3.33498 3.34578 3.35317 Alpha virt. eigenvalues -- 3.35802 3.36295 3.37557 3.37988 3.39767 Alpha virt. eigenvalues -- 3.40361 3.40931 3.41439 3.42441 3.43165 Alpha virt. eigenvalues -- 3.43444 3.44426 3.45062 3.45607 3.46086 Alpha virt. eigenvalues -- 3.46811 3.47874 3.48323 3.49151 3.49969 Alpha virt. eigenvalues -- 3.50166 3.50238 3.50803 3.51162 3.51469 Alpha virt. eigenvalues -- 3.53238 3.53710 3.54311 3.54398 3.54729 Alpha virt. eigenvalues -- 3.55551 3.56328 3.56939 3.57294 3.57945 Alpha virt. eigenvalues -- 3.58504 3.59365 3.59517 3.60475 3.61118 Alpha virt. eigenvalues -- 3.62220 3.63734 3.64083 3.64992 3.66152 Alpha virt. eigenvalues -- 3.66320 3.67314 3.68061 3.68614 3.69018 Alpha virt. eigenvalues -- 3.69120 3.69266 3.69804 3.70134 3.71844 Alpha virt. eigenvalues -- 3.72299 3.72657 3.74045 3.74192 3.74834 Alpha virt. eigenvalues -- 3.75155 3.75584 3.76396 3.76882 3.77629 Alpha virt. eigenvalues -- 3.77747 3.78712 3.79047 3.79597 3.79846 Alpha virt. eigenvalues -- 3.81436 3.83116 3.83591 3.84009 3.84896 Alpha virt. eigenvalues -- 3.85188 3.85944 3.86839 3.87101 3.88157 Alpha virt. eigenvalues -- 3.88966 3.90805 3.91025 3.92108 3.92632 Alpha virt. eigenvalues -- 3.93228 3.94072 3.95166 3.96686 3.97186 Alpha virt. eigenvalues -- 3.97640 3.98493 4.00507 4.00722 4.01703 Alpha virt. eigenvalues -- 4.02086 4.02809 4.04216 4.05378 4.05911 Alpha virt. eigenvalues -- 4.06945 4.07386 4.08354 4.08850 4.09973 Alpha virt. eigenvalues -- 4.10555 4.11639 4.13522 4.14056 4.14551 Alpha virt. eigenvalues -- 4.16397 4.16881 4.17439 4.18389 4.20443 Alpha virt. eigenvalues -- 4.22652 4.23212 4.23656 4.24399 4.26322 Alpha virt. eigenvalues -- 4.28491 4.29379 4.31601 4.34091 4.36481 Alpha virt. eigenvalues -- 4.38966 4.41667 4.47052 4.49960 4.53309 Alpha virt. eigenvalues -- 4.55421 4.58988 4.63323 4.66532 4.69418 Alpha virt. eigenvalues -- 4.72028 4.77692 4.78237 4.84655 4.86590 Alpha virt. eigenvalues -- 4.88931 4.90456 4.92856 4.93250 4.95903 Alpha virt. eigenvalues -- 5.03274 5.08331 5.09325 5.11484 5.11919 Alpha virt. eigenvalues -- 5.13413 5.14310 5.15838 5.17186 5.18150 Alpha virt. eigenvalues -- 5.18915 5.21294 5.21497 5.24016 5.26755 Alpha virt. eigenvalues -- 5.28448 5.28947 5.33166 5.34831 5.39387 Alpha virt. eigenvalues -- 5.39800 5.41792 5.43784 5.49308 5.55689 Alpha virt. eigenvalues -- 5.60523 5.64871 5.66533 5.72874 5.78467 Alpha virt. eigenvalues -- 5.84814 5.88937 6.04658 6.06305 6.47375 Alpha virt. eigenvalues -- 6.53841 6.59002 6.68755 6.87227 6.92121 Alpha virt. eigenvalues -- 7.05488 7.15810 7.21274 7.36542 7.55859 Alpha virt. eigenvalues -- 8.30408 8.34963 8.36291 8.37159 8.39213 Alpha virt. eigenvalues -- 8.42183 8.43809 8.44320 8.44714 8.49000 Alpha virt. eigenvalues -- 8.50453 8.52462 8.53587 8.55776 8.58488 Alpha virt. eigenvalues -- 8.59564 8.59742 8.60479 8.62821 8.64701 Alpha virt. eigenvalues -- 8.65148 8.65743 8.68275 8.71868 8.74301 Alpha virt. eigenvalues -- 8.76205 8.78727 8.80876 8.81470 8.83234 Alpha virt. eigenvalues -- 8.84853 8.85425 8.87953 8.89596 8.91259 Alpha virt. eigenvalues -- 8.93692 8.93825 8.98644 9.03000 9.07643 Alpha virt. eigenvalues -- 9.18600 9.23518 9.25327 9.32422 9.37540 Alpha virt. eigenvalues -- 9.38746 9.58953 9.64834 9.83684 9.85325 Alpha virt. eigenvalues -- 17.48284 17.88353 17.97376 23.79898 23.83871 Alpha virt. eigenvalues -- 23.97685 23.99907 24.07341 24.08110 24.12265 Alpha virt. eigenvalues -- 24.14529 24.14872 24.16793 24.20023 24.20823 Alpha virt. eigenvalues -- 24.22649 24.27104 24.30110 24.31151 24.31727 Alpha virt. eigenvalues -- 24.33335 24.38130 24.40582 24.44650 35.73089 Alpha virt. eigenvalues -- 35.75698 35.85507 35.87448 36.01309 50.25393 Alpha virt. eigenvalues -- 67.00513 67.02552 189.60791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.604223 -0.006405 0.000247 -0.008856 -0.005489 0.000385 2 F -0.006405 9.271798 0.000121 0.000202 0.000787 0.000012 3 F 0.000247 0.000121 9.229706 -0.003061 0.000700 -0.002759 4 O -0.008856 0.000202 -0.003061 8.411240 0.070659 -0.000260 5 H -0.005489 0.000787 0.000700 0.070659 0.444132 0.001755 6 N 0.000385 0.000012 -0.002759 -0.000260 0.001755 6.925598 7 N 0.001397 0.000194 -0.011482 -0.000483 -0.003739 -0.006902 8 N 0.009898 0.000247 -0.005748 0.018359 -0.027647 0.013144 9 N -0.257309 0.000723 0.000540 0.005315 -0.000909 -0.000003 10 N 0.000040 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.000970 -0.000291 -0.004780 0.030615 -0.031405 0.307100 12 C -0.006267 0.000211 0.007202 -0.047914 0.036784 0.209967 13 C -0.147022 0.003823 -0.026606 0.057238 -0.206090 -0.002219 14 C -0.728786 0.004901 0.055558 0.140444 -0.061862 0.021324 15 C -0.391676 -0.018166 0.218879 -0.010162 0.036715 0.031451 16 C -0.129055 -0.089531 0.030900 -0.100147 0.145904 0.009544 17 C -0.092206 0.402674 0.017497 0.056429 0.077151 -0.001403 18 C 0.062433 -0.201070 0.040656 0.004545 0.025068 0.001989 19 C 0.004134 -0.002811 -0.232922 -0.004563 -0.025562 -0.010563 20 C 0.287439 -0.029129 0.142962 0.002450 0.021540 -0.008656 21 C 0.267444 -0.009507 -0.165305 0.048496 0.002361 -0.008103 22 C -1.076165 -0.007351 -0.029035 -0.109802 0.045796 -0.003437 23 C -3.322639 0.005670 -0.000124 0.034962 0.004096 -0.000015 24 C 2.896083 -0.000071 -0.001599 0.009081 -0.006997 -0.000315 25 C 0.415232 0.000265 -0.000229 0.000928 -0.000038 -0.000006 26 C -0.176371 0.000028 0.000007 0.000645 0.000611 -0.000002 27 C -0.070183 -0.000012 -0.000000 -0.000110 0.000073 -0.000000 28 C -0.013886 0.000013 0.000002 0.000030 0.000011 -0.000000 29 C 0.012400 0.000035 0.000028 -0.000149 -0.000185 0.000000 30 C 0.365605 0.000281 0.000290 -0.002332 -0.000842 0.000001 31 C -0.012227 0.000001 0.000000 0.000002 0.000002 -0.000000 32 H 0.000307 -0.000117 -0.000456 0.004150 -0.008184 -0.026546 33 H 0.000069 0.000003 -0.002725 -0.002317 0.003248 -0.010098 34 H -0.003024 -0.034379 -0.000900 -0.054350 -0.027193 0.000071 35 H -0.001287 -0.001011 -0.001045 0.000656 0.000117 0.000065 36 H 0.119272 -0.000092 0.029166 0.001696 0.010955 -0.000104 37 H -0.241620 0.000061 0.000006 0.000370 0.000761 0.000000 38 H 0.025303 0.000012 -0.000000 0.000143 0.000062 -0.000000 39 H -0.000640 -0.000000 -0.000000 -0.000003 -0.000002 0.000000 40 H -0.000368 -0.000001 -0.000002 0.000005 0.000002 0.000000 41 H 0.007557 -0.000003 0.000088 -0.000446 -0.000196 -0.000002 42 H -0.010530 -0.000003 -0.037865 0.015956 -0.012009 -0.004650 43 H 0.003397 -0.000007 -0.003040 0.018486 -0.004323 0.002066 7 8 9 10 11 12 1 S 0.001397 0.009898 -0.257309 0.000040 0.000970 -0.006267 2 F 0.000194 0.000247 0.000723 -0.000000 -0.000291 0.000211 3 F -0.011482 -0.005748 0.000540 -0.000000 -0.004780 0.007202 4 O -0.000483 0.018359 0.005315 -0.000000 0.030615 -0.047914 5 H -0.003739 -0.027647 -0.000909 -0.000000 -0.031405 0.036784 6 N -0.006902 0.013144 -0.000003 0.000000 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-0.343542 -0.852018 0.308119 -0.146908 -0.078611 -0.425571 23 C -1.127752 0.280748 -0.004977 -0.094440 0.183233 -1.322520 24 C 1.220645 -0.127257 0.185530 -0.318981 -0.048265 0.244393 25 C 6.840491 0.775191 -0.821590 -0.017192 -1.069646 1.020829 26 C 0.775191 7.115026 -0.261473 0.379330 -0.469642 -0.258189 27 C -0.821590 -0.261473 7.614057 -0.116419 -0.882744 -0.480158 28 C -0.017192 0.379330 -0.116419 8.281634 0.670258 0.035798 29 C -1.069646 -0.469642 -0.882744 0.670258 7.665920 -0.118359 30 C 1.020829 -0.258189 -0.480158 0.035798 -0.118359 6.935741 31 C -1.075172 -0.428685 0.569830 -4.315172 0.140922 -0.335089 32 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000002 33 H -0.000014 -0.000006 -0.000001 0.000001 0.000002 0.000028 34 H -0.015103 -0.012752 -0.001447 0.000065 0.004988 0.011668 35 H -0.002162 -0.000882 -0.000052 0.000031 0.000821 0.001268 36 H 0.020168 0.001037 -0.000384 0.002619 -0.006899 0.024065 37 H -0.054282 -0.034851 -0.031478 0.002430 0.025044 -0.012685 38 H -0.038078 0.480033 -0.002098 0.020074 -0.055249 0.015842 39 H 0.039878 -0.038117 0.368989 -0.028753 0.022143 -0.012695 40 H 0.038747 -0.012787 0.036958 -0.039071 0.347337 -0.028357 41 H -0.095808 -0.005025 -0.021394 0.020716 0.088821 0.402784 42 H -0.000310 0.000712 0.000167 -0.000039 -0.000214 -0.001897 43 H 0.001105 0.000157 0.000029 -0.000026 -0.000170 -0.000454 31 32 33 34 35 36 1 S -0.012227 0.000307 0.000069 -0.003024 -0.001287 0.119272 2 F 0.000001 -0.000117 0.000003 -0.034379 -0.001011 -0.000092 3 F 0.000000 -0.000456 -0.002725 -0.000900 -0.001045 0.029166 4 O 0.000002 0.004150 -0.002317 -0.054350 0.000656 0.001696 5 H 0.000002 -0.008184 0.003248 -0.027193 0.000117 0.010955 6 N -0.000000 -0.026546 -0.010098 0.000071 0.000065 -0.000104 7 N 0.000000 -0.061957 0.003922 0.000629 0.000321 -0.003725 8 N -0.000000 0.028119 -0.085489 -0.010382 -0.000859 -0.008536 9 N -0.003233 -0.000020 -0.000054 0.006754 0.000492 -0.026369 10 N -0.211897 -0.000000 -0.000000 0.000000 -0.000000 0.000001 11 C 0.000000 0.419567 -0.025527 0.002717 0.000021 -0.005927 12 C -0.000000 -0.040094 0.421984 0.001778 -0.000298 0.015075 13 C -0.000065 -0.002284 -0.009126 0.086329 -0.003349 -0.083703 14 C -0.000370 0.012603 0.046426 0.415638 0.010881 -0.271154 15 C 0.000794 0.006489 0.010206 0.121011 0.033631 -0.113923 16 C 0.000382 -0.001770 0.008855 0.352859 0.057305 0.095564 17 C 0.000102 -0.002981 0.000971 -0.504238 -0.065596 0.046604 18 C -0.000147 -0.001459 0.005183 -0.118028 0.350793 0.034627 19 C -0.000113 -0.002836 -0.008640 0.122782 -0.000337 0.032470 20 C 0.000103 0.001228 -0.001637 -0.045160 -0.134967 -0.039890 21 C -0.000149 0.002358 0.004795 -0.162815 -0.013519 0.315726 22 C -0.008349 -0.000452 0.004038 0.006259 0.000923 0.005986 23 C 0.022718 0.000101 -0.000131 0.020518 0.001922 -0.127684 24 C 0.078975 -0.000012 0.000210 -0.098448 -0.006183 0.073434 25 C -1.075172 0.000003 -0.000014 -0.015103 -0.002162 0.020168 26 C -0.428685 0.000000 -0.000006 -0.012752 -0.000882 0.001037 27 C 0.569830 0.000000 -0.000001 -0.001447 -0.000052 -0.000384 28 C -4.315172 0.000000 0.000001 0.000065 0.000031 0.002619 29 C 0.140922 0.000000 0.000002 0.004988 0.000821 -0.006899 30 C -0.335089 0.000002 0.000028 0.011668 0.001268 0.024065 31 C 12.493185 0.000000 0.000000 0.000022 0.000019 -0.000126 32 H 0.000000 0.648433 0.002191 0.000615 0.000023 -0.000428 33 H 0.000000 0.002191 0.643274 -0.000503 0.000057 0.004969 34 H 0.000022 0.000615 -0.000503 0.913074 0.002621 -0.011892 35 H 0.000019 0.000023 0.000057 0.002621 0.691191 0.001038 36 H -0.000126 -0.000428 0.004969 -0.011892 0.001038 0.904802 37 H 0.005120 -0.000004 0.000001 0.005049 0.000034 -0.002603 38 H 0.002521 0.000000 0.000000 -0.001556 0.000008 0.001192 39 H -0.048835 0.000000 -0.000000 0.000051 -0.000000 -0.000082 40 H -0.046006 -0.000000 -0.000000 -0.000054 0.000028 0.000152 41 H 0.012572 0.000001 -0.000007 0.001141 -0.000525 -0.004501 42 H 0.000007 0.001409 -0.027962 0.005501 -0.000140 -0.043472 43 H -0.000003 0.000175 0.001579 -0.005313 -0.000085 -0.007191 37 38 39 40 41 42 1 S -0.241620 0.025303 -0.000640 -0.000368 0.007557 -0.010530 2 F 0.000061 0.000012 -0.000000 -0.000001 -0.000003 -0.000003 3 F 0.000006 -0.000000 -0.000000 -0.000002 0.000088 -0.037865 4 O 0.000370 0.000143 -0.000003 0.000005 -0.000446 0.015956 5 H 0.000761 0.000062 -0.000002 0.000002 -0.000196 -0.012009 6 N 0.000000 -0.000000 0.000000 0.000000 -0.000002 -0.004650 7 N 0.000034 -0.000006 0.000000 -0.000000 0.000023 0.006598 8 N -0.000013 -0.000001 0.000000 0.000000 -0.000007 0.042465 9 N 0.018934 0.001003 -0.000046 0.000784 -0.024120 0.006268 10 N -0.000025 0.000271 -0.003345 -0.002864 -0.000074 -0.000000 11 C -0.000006 -0.000001 0.000000 0.000000 0.000015 0.017784 12 C 0.000026 -0.000001 -0.000000 -0.000000 -0.000032 -0.007182 13 C 0.001373 -0.000972 0.000026 -0.000073 0.004382 0.479566 14 C 0.021100 -0.009834 0.000360 0.000497 0.002995 -0.112356 15 C 0.006594 -0.002599 0.000072 0.000140 -0.006988 -0.070431 16 C -0.002306 0.003775 -0.000146 0.000147 -0.010966 -0.099270 17 C -0.009210 0.002873 -0.000108 0.000278 -0.007428 -0.020382 18 C -0.001172 0.000480 -0.000020 0.000039 -0.000809 0.002136 19 C 0.000838 -0.000276 0.000008 0.000003 -0.002407 0.006520 20 C 0.000596 -0.000676 0.000023 -0.000510 0.015465 0.151309 21 C -0.000890 0.000225 0.000180 0.001125 -0.008218 -0.014305 22 C 0.104828 -0.059246 0.004774 0.009403 -0.019875 -0.054229 23 C 0.665277 -0.081176 0.011298 0.004009 -0.031219 0.010097 24 C -0.303612 0.050969 -0.000081 0.003039 0.013187 -0.009305 25 C -0.054282 -0.038078 0.039878 0.038747 -0.095808 -0.000310 26 C -0.034851 0.480033 -0.038117 -0.012787 -0.005025 0.000712 27 C -0.031478 -0.002098 0.368989 0.036958 -0.021394 0.000167 28 C 0.002430 0.020074 -0.028753 -0.039071 0.020716 -0.000039 29 C 0.025044 -0.055249 0.022143 0.347337 0.088821 -0.000214 30 C -0.012685 0.015842 -0.012695 -0.028357 0.402784 -0.001897 31 C 0.005120 0.002521 -0.048835 -0.046006 0.012572 0.000007 32 H -0.000004 0.000000 0.000000 -0.000000 0.000001 0.001409 33 H 0.000001 0.000000 -0.000000 -0.000000 -0.000007 -0.027962 34 H 0.005049 -0.001556 0.000051 -0.000054 0.001141 0.005501 35 H 0.000034 0.000008 -0.000000 0.000028 -0.000525 -0.000140 36 H -0.002603 0.001192 -0.000082 0.000152 -0.004501 -0.043472 37 H 0.847790 -0.043688 0.002622 -0.000180 -0.001517 0.000104 38 H -0.043688 0.682707 -0.015564 0.001715 -0.003518 -0.000041 39 H 0.002622 -0.015564 0.617566 -0.000775 0.001731 0.000002 40 H -0.000180 0.001715 -0.000775 0.619528 -0.020182 -0.000003 41 H -0.001517 -0.003518 0.001731 -0.020182 0.672561 0.000262 42 H 0.000104 -0.000041 0.000002 -0.000003 0.000262 0.738831 43 H -0.000089 0.000030 -0.000001 0.000000 0.000066 -0.021161 43 1 S 0.003397 2 F -0.000007 3 F -0.003040 4 O 0.018486 5 H -0.004323 6 N 0.002066 7 N -0.008064 8 N -0.054181 9 N -0.004584 10 N 0.000000 11 C 0.004273 12 C -0.029932 13 C 0.389281 14 C -0.067859 15 C -0.070994 16 C 0.001918 17 C 0.007070 18 C 0.001600 19 C -0.031411 20 C 0.006318 21 C 0.086784 22 C 0.048329 23 C -0.003086 24 C 0.007008 25 C 0.001105 26 C 0.000157 27 C 0.000029 28 C -0.000026 29 C -0.000170 30 C -0.000454 31 C -0.000003 32 H 0.000175 33 H 0.001579 34 H -0.005313 35 H -0.000085 36 H -0.007191 37 H -0.000089 38 H 0.000030 39 H -0.000001 40 H 0.000000 41 H 0.000066 42 H -0.021161 43 H 0.617821 Mulliken charges: 1 1 S -0.381819 2 F -0.292101 3 F -0.244870 4 O -0.588150 5 H 0.493380 6 N -0.438429 7 N -0.382570 8 N 0.368256 9 N -0.207029 10 N -0.254916 11 C 0.290313 12 C 0.271352 13 C 0.168290 14 C 0.029754 15 C 0.844140 16 C -0.162551 17 C -0.199168 18 C 0.278728 19 C -0.215549 20 C -0.148366 21 C -0.394932 22 C 0.694235 23 C 0.526824 24 C -0.408553 25 C 0.671707 26 C -0.240121 27 C -0.338656 28 C 1.023633 29 C -0.478403 30 C -0.019151 31 C -0.841638 32 H 0.021824 33 H 0.012224 34 H 0.025394 35 H 0.078031 36 H 0.018071 37 H 0.031241 38 H 0.025344 39 H 0.079490 40 H 0.087295 41 H 0.020902 42 H 0.062063 43 H 0.114481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.381819 2 F -0.292101 3 F -0.244870 4 O -0.094770 6 N -0.438429 7 N -0.382570 8 N 0.368256 9 N -0.207029 10 N -0.254916 11 C 0.312137 12 C 0.283576 13 C 0.344834 14 C 0.029754 15 C 0.844140 16 C -0.137157 17 C -0.199168 18 C 0.356759 19 C -0.215549 20 C -0.148366 21 C -0.376861 22 C 0.694235 23 C 0.558066 24 C -0.408553 25 C 0.671707 26 C -0.214777 27 C -0.259166 28 C 1.023633 29 C -0.391108 30 C 0.001751 31 C -0.841638 Electronic spatial extent (au): = 100028.8773 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5498 Y= -6.0098 Z= -2.6008 Tot= 7.4487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.6784 YY= -269.0133 ZZ= -298.8663 XY= 25.0614 XZ= 36.3296 YZ= -75.7444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 82.8410 YY= -26.4940 ZZ= -56.3470 XY= 25.0614 XZ= 36.3296 YZ= -75.7444 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -953.5442 YYY= -5136.6206 ZZZ= -6376.6062 XYY= -206.9612 XXY= -1201.7623 XXZ= -1092.7810 XZZ= -80.6708 YZZ= -3031.5681 YYZ= -2221.0233 XYZ= 316.4393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7437.7533 YYYY= -75847.8105 ZZZZ= -118754.5197 XXXY= -6786.5901 XXXZ= -3768.7508 YYYX= -7228.2667 YYYZ= -39279.2356 ZZZX= -1601.8557 ZZZY= -60003.6550 XXYY= -10842.2391 XXZZ= -12431.5654 YYZZ= -40566.7477 XXYZ= -8318.1880 YYXZ= 1038.4017 ZZXY= 161.0170 N-N= 2.862858021499D+03 E-N=-9.838808210507D+03 KE= 1.748927423139D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 1H13F2N5O1S1\JACOL\29-Jun-2023\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_2113413_wB9 7XD_chloroform_UV\\0,1\S,0,1.695309,5.257315,7.294691\F,0,-1.100839,8. 022675,3.891075\F,0,3.912763,9.708378,3.997432\O,0,3.114902,5.640134,4 .848023\H,0,3.295265,5.419607,3.912542\N,0,5.250529,7.453919,0.932545\ N,0,4.383835,6.031067,2.448317\N,0,4.972034,7.081504,3.069411\N,0,2.05 6588,7.510315,8.469256\N,0,-0.504604,9.396275,15.391879\C,0,4.574713,6 .304198,1.169915\C,0,5.47769,7.916539,2.150272\C,0,4.954535,7.17264,4. 519301\C,0,3.552128,6.930098,5.046559\C,0,2.440549,8.033169,4.940784\C ,0,1.079862,7.561377,4.598069\C,0,0.133622,8.438822,4.214335\C,0,0.374 056,9.85862,4.38169\C,0,1.662488,10.257973,4.341434\C,0,2.679065,9.399 449,4.452129\C,0,3.098854,7.552776,6.298592\C,0,2.318456,6.883479,7.35 9217\C,0,1.041593,5.476939,8.86462\C,0,1.332574,6.725914,9.338965\C,0, 0.939174,7.282749,10.647936\C,0,0.403052,6.470691,11.655012\C,0,0.0278 91,7.009348,12.875142\C,0,0.191215,8.379806,13.107593\C,0,0.732437,9.2 00517,12.112273\C,0,1.102086,8.651019,10.894663\C,0,-0.193608,8.942246 ,14.37101\H,0,4.213583,5.649987,0.389908\H,0,5.989168,8.831477,2.40860 4\H,0,0.850594,6.506696,4.674711\H,0,-0.45483,10.488588,4.699025\H,0,3 .738298,8.328401,6.707338\H,0,0.478311,4.686879,9.339039\H,0,0.285174, 5.4045,11.496199\H,0,-0.385029,6.37363,13.649972\H,0,0.859531,10.26155 2,12.294713\H,0,1.521803,9.280145,10.118979\H,0,5.338631,8.148614,4.80 271\H,0,5.601553,6.395973,4.935122\\Version=ES64L-G16RevA.03\HF=-1754. 7042109\RMSD=6.632e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 21 hours 22 minutes 31.1 seconds. Elapsed time: 0 days 5 hours 20 minutes 58.6 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 04:19:30 2023.