Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_dmso_UV.com Output=isavuconazole_2113413_CAM_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-117427.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= 117429. 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_CAM_dmso_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =dmso) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=21,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; --------------------------------- isavuconazole_2113413_CAM_dmso_UV --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.73442 5.27563 7.31985 F -1.12372 7.87771 3.7719 F 3.83472 9.71865 3.9631 O 3.1393 5.67718 4.87767 H 3.37608 5.42967 3.95784 N 5.3172 7.4077 0.96923 N 4.49403 6.00265 2.51845 N 4.9966 7.11335 3.10982 N 2.01729 7.54743 8.47193 N -0.4493 9.37475 15.43714 C 4.70663 6.22937 1.23655 C 5.47759 7.93699 2.16925 C 4.9343 7.25968 4.55475 C 3.53082 6.98692 5.0595 C 2.38102 8.04435 4.92094 C 1.04494 7.51996 4.56715 C 0.09133 8.34733 4.10548 C 0.28388 9.7778 4.19294 C 1.55931 10.21757 4.18229 C 2.58976 9.39565 4.38492 C 3.04026 7.61472 6.29161 C 2.29123 6.92756 7.3636 C 1.09118 5.48172 8.89618 C 1.33374 6.74352 9.35761 C 0.94274 7.29357 10.6687 C 0.24593 6.52276 11.60611 C -0.11422 7.05257 12.83213 C 0.22056 8.37447 13.14257 C 0.91636 9.15479 12.21528 C 1.27138 8.6142 10.99137 C -0.15017 8.92796 14.41207 H 4.4112 5.52065 0.47621 H 5.92489 8.8926 2.39926 H 0.83792 6.46649 4.69609 H -0.57929 10.3981 4.42826 H 3.64745 8.41988 6.6913 H 0.58197 4.66676 9.38805 H -0.02143 5.49667 11.38258 H -0.65382 6.44734 13.55113 H 1.17565 10.17923 12.45615 H 1.81029 9.21227 10.26768 H 5.27937 8.25605 4.811 H 5.59564 6.52181 5.01538 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734419 5.275634 7.319850 2 9 0 -1.123718 7.877705 3.771903 3 9 0 3.834724 9.718654 3.963104 4 8 0 3.139297 5.677178 4.877670 5 1 0 3.376076 5.429668 3.957836 6 7 0 5.317196 7.407699 0.969233 7 7 0 4.494032 6.002650 2.518446 8 7 0 4.996597 7.113348 3.109819 9 7 0 2.017291 7.547426 8.471933 10 7 0 -0.449304 9.374753 15.437137 11 6 0 4.706626 6.229371 1.236549 12 6 0 5.477593 7.936990 2.169250 13 6 0 4.934300 7.259679 4.554751 14 6 0 3.530820 6.986918 5.059496 15 6 0 2.381021 8.044349 4.920940 16 6 0 1.044942 7.519964 4.567146 17 6 0 0.091333 8.347332 4.105482 18 6 0 0.283882 9.777799 4.192944 19 6 0 1.559305 10.217566 4.182285 20 6 0 2.589759 9.395653 4.384918 21 6 0 3.040263 7.614724 6.291612 22 6 0 2.291226 6.927556 7.363595 23 6 0 1.091176 5.481721 8.896183 24 6 0 1.333741 6.743518 9.357612 25 6 0 0.942742 7.293569 10.668701 26 6 0 0.245927 6.522756 11.606112 27 6 0 -0.114222 7.052571 12.832131 28 6 0 0.220557 8.374465 13.142570 29 6 0 0.916359 9.154788 12.215275 30 6 0 1.271377 8.614200 10.991370 31 6 0 -0.150169 8.927958 14.412065 32 1 0 4.411195 5.520654 0.476208 33 1 0 5.924885 8.892599 2.399255 34 1 0 0.837916 6.466487 4.696092 35 1 0 -0.579285 10.398099 4.428258 36 1 0 3.647452 8.419876 6.691296 37 1 0 0.581970 4.666755 9.388051 38 1 0 -0.021432 5.496673 11.382582 39 1 0 -0.653823 6.447337 13.551130 40 1 0 1.175653 10.179228 12.456150 41 1 0 1.810291 9.212267 10.267680 42 1 0 5.279373 8.256048 4.811003 43 1 0 5.595638 6.521811 5.015380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246680 0.000000 3 F 5.951424 5.292617 0.000000 4 O 2.845903 4.923245 4.201616 0.000000 5 H 3.744583 5.125973 4.313443 0.981540 0.000000 6 N 7.596863 7.039974 4.062204 4.797273 4.075819 7 N 5.585472 6.053602 4.041090 2.739923 1.910491 8 N 5.634125 6.203294 2.977526 2.938953 2.485960 9 N 2.562879 5.662623 5.324174 4.204218 5.168004 10 N 9.352100 11.780224 12.252534 11.749573 12.726806 11 C 6.837410 6.567948 4.513248 4.002399 3.132937 12 C 6.900931 6.793329 3.015171 4.232011 3.728549 13 C 4.671343 6.139576 2.757838 2.414668 2.476552 14 C 3.356300 4.910817 2.959192 1.379047 1.913799 15 C 3.720033 3.692053 2.415367 2.486032 2.958760 16 C 3.617979 2.337408 3.603053 2.806886 3.189793 17 C 4.739960 1.344683 3.989207 4.125055 4.395918 18 C 5.670193 2.401868 3.558764 5.043544 5.340710 19 C 5.856421 3.583570 2.339762 4.857474 5.125915 20 C 5.130301 4.058308 1.353586 3.791023 4.065677 21 C 2.869468 4.874098 3.237227 2.400651 3.214615 22 C 1.743787 5.046274 4.662183 2.909036 3.875534 23 C 1.714952 6.074927 7.057898 4.514582 5.441576 24 C 2.543167 6.206902 6.648840 4.946412 5.920719 25 C 3.989188 7.223385 7.694779 6.401063 7.377733 26 C 4.705631 8.067629 9.028222 7.372823 8.335994 27 C 6.079492 9.153560 10.067860 8.703479 9.673113 28 C 6.767466 9.479623 9.956487 9.170767 10.148323 29 C 6.299384 8.779714 8.771153 8.418769 9.386801 30 C 4.984023 7.641964 7.562215 7.035094 8.002600 31 C 8.196991 10.736102 11.210948 10.596832 11.574253 32 H 7.352591 6.859487 5.487619 4.584222 3.633385 33 H 7.406396 7.252377 2.738022 4.923512 4.573565 34 H 3.017607 2.587213 4.482713 2.439741 2.839414 35 H 6.320932 2.660751 4.490155 6.026352 6.368005 36 H 3.733769 5.619686 3.027363 3.327139 4.060393 37 H 2.444653 6.690343 8.095193 5.282463 6.154372 38 H 4.431440 8.050266 9.367162 7.234409 8.165440 39 H 6.775355 9.894445 11.080560 9.497885 10.455000 40 H 7.123134 9.273633 8.911488 9.030931 9.981058 41 H 4.918591 7.251523 6.640966 6.581437 7.521560 42 H 5.267246 6.497880 2.223772 3.351856 3.512671 43 H 4.666107 6.966666 3.798409 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630580 6.149549 0.000000 10 N 15.698473 14.237283 13.665085 7.611654 0.000000 11 C 1.353776 1.319037 2.091564 7.830745 15.431583 12 C 1.321332 2.197954 1.339557 7.200643 14.602469 13 C 3.608941 2.433207 1.453658 4.892449 12.324084 14 C 4.483129 2.890242 2.442484 3.774873 11.368315 15 C 4.964115 3.795435 3.314839 3.603995 10.971377 16 C 5.586567 4.289013 4.231396 4.024125 11.127880 17 C 6.166734 5.234499 5.155160 4.838911 11.390974 18 C 6.429925 5.897547 5.521063 5.127282 11.275278 19 C 5.686897 5.398750 4.754086 5.073508 11.463705 20 C 4.801851 4.315373 3.553542 4.521875 11.462455 21 C 5.792668 4.353046 3.768611 2.409315 9.945623 22 C 7.090479 5.402155 5.044617 1.299112 8.870251 23 C 9.187229 7.247505 7.169137 2.303218 7.766135 24 C 9.309885 7.570371 7.251773 1.377656 6.860268 25 C 10.640891 8.983584 8.579214 2.458636 5.385824 26 C 11.817110 10.045028 9.752162 3.743095 4.826384 27 C 13.052002 11.345062 10.983966 4.878479 3.505833 28 C 13.232555 11.694448 11.182892 5.072189 2.591202 29 C 12.202178 10.805749 10.184554 4.219985 3.506254 30 C 10.875087 9.433777 8.845828 2.835834 4.827425 31 C 14.591539 13.099015 12.550808 6.472165 1.157532 32 H 2.150547 2.099981 3.132934 8.588958 16.195923 33 H 2.149227 3.226973 2.128933 7.345488 14.520645 34 H 5.902483 4.280709 4.497702 4.100772 11.202008 35 H 7.461624 6.978961 6.604418 5.587473 11.057104 36 H 6.046036 4.896157 4.044031 2.566956 9.704892 37 H 10.040500 8.017501 8.055492 3.346294 7.734353 38 H 11.857099 9.960840 9.809835 4.102908 5.626899 39 H 13.959925 12.182704 11.890828 5.843226 3.488354 40 H 12.521302 11.278892 10.552400 4.848579 3.489119 41 H 10.100295 8.806517 8.111287 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954365 12.123694 43 H 4.151341 2.778083 2.083250 5.079785 12.381180 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538608 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143921 2.696115 1.568246 0.000000 16 C 5.115314 5.056897 3.898077 2.589621 1.478261 17 C 5.832449 5.738395 4.983890 3.819809 2.449376 18 C 6.394707 5.870140 5.300775 4.368356 2.816526 19 C 5.872707 4.960476 4.503156 3.885030 2.437971 20 C 4.941528 3.921284 3.176177 2.672575 1.468643 21 C 5.499966 4.799823 2.594247 1.467275 1.580481 22 C 6.622863 6.176821 3.871143 2.617057 2.687351 23 C 8.502967 8.397656 6.064550 4.789326 4.902379 24 C 8.808653 8.382627 6.024776 4.833239 4.740571 25 C 10.211015 9.655026 7.301648 6.185092 5.972359 26 C 11.292110 10.882314 8.499741 7.339220 7.180905 27 C 12.584743 12.072598 9.697705 8.585132 8.354448 28 C 12.902697 12.175449 9.859653 8.844163 8.507161 29 C 11.977337 11.100023 8.855446 7.920874 7.522342 30 C 10.613429 9.796972 7.528731 6.552882 6.197270 31 C 14.299128 13.510745 11.216132 10.236594 9.862512 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079889 2.879904 4.054633 4.431410 34 H 5.195342 5.483969 4.174864 2.766703 2.218418 35 H 7.450245 6.917076 6.345494 5.378437 3.813959 36 H 5.972807 4.902193 2.750793 2.174797 2.208852 37 H 9.268308 9.315184 7.001915 5.728461 5.882160 38 H 11.217547 11.003632 8.618976 7.404103 7.349507 39 H 13.432454 13.013859 10.621763 9.482101 9.286598 40 H 12.407602 11.373418 9.224061 8.393339 7.924015 41 H 9.942221 8.981091 6.797764 5.919255 5.502490 42 H 4.148756 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180742 1.092701 2.117013 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446015 0.000000 19 C 2.773039 2.378785 1.349152 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638952 3.743270 4.084230 3.662961 2.647668 22 C 3.118381 4.179784 4.712361 4.634718 3.879838 23 C 4.785095 5.671175 6.420940 6.698373 6.157607 24 C 4.861567 5.630334 6.081354 6.237299 5.774001 25 C 6.106609 6.701579 6.967132 7.141674 6.827690 26 C 7.154012 7.720908 8.096407 8.395820 8.117434 27 C 8.358953 8.824571 9.067574 9.361502 9.173710 28 C 8.657233 9.038053 9.059203 9.245322 9.129754 29 C 7.821960 8.191544 8.071305 8.128456 8.010791 30 C 6.520681 6.991364 6.967618 7.001237 6.781888 31 C 10.016645 10.325750 10.263579 10.451497 10.405269 32 H 5.662568 6.310542 6.998008 6.627916 5.797522 33 H 5.513413 6.102365 5.985133 4.898267 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477774 4.397463 4.404466 3.726551 2.718499 37 H 5.621056 6.457004 7.293885 7.672463 7.171125 38 H 7.188952 7.816339 8.373300 8.753847 8.425418 39 H 9.205884 9.663618 9.977320 10.338657 10.160356 40 H 8.326173 8.617729 8.320876 8.282844 8.231553 41 H 5.995476 6.455665 6.289051 6.172978 5.937010 42 H 4.304845 5.236588 5.258579 4.252264 2.951994 43 H 4.680391 5.870078 6.284315 5.535760 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477296 0.000000 23 C 3.890043 2.424744 0.000000 24 C 3.615463 2.219629 1.365242 0.000000 25 C 4.864323 3.588328 2.539025 1.474582 0.000000 26 C 6.102837 4.727162 3.023560 2.507554 1.399444 27 C 7.283212 5.975508 4.405932 3.776823 2.419852 28 C 7.447387 6.306962 5.211310 4.269083 2.794623 29 C 6.478622 5.512678 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722885 6.621362 5.702742 4.228292 32 H 6.331154 7.342325 9.050968 9.478684 10.911476 33 H 5.010434 6.458293 8.786860 8.609058 9.785826 34 H 2.952027 3.072502 4.321420 4.695994 6.030515 35 H 4.931571 5.375938 6.850078 6.427609 7.134270 36 H 1.084756 2.125642 4.475358 3.908027 4.940018 37 H 4.931700 3.482987 1.079534 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737082 2.160577 39 H 8.228588 6.869462 5.064185 4.650132 3.401988 40 H 6.932170 6.144265 5.894665 4.629258 3.402389 41 H 4.458037 3.726246 4.039196 2.673957 2.143563 42 H 2.759912 4.148450 6.475074 6.207045 7.351555 43 H 3.058295 4.074050 6.035942 6.088341 7.362411 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406278 1.398518 0.000000 29 C 2.783550 2.421141 1.397469 0.000000 30 C 2.409065 2.783338 2.406108 1.384275 0.000000 31 C 3.716889 2.452460 1.433670 2.452513 3.717579 32 H 11.925956 13.247453 13.643402 12.776013 11.401628 33 H 11.073976 12.194319 12.174836 11.023081 9.775330 34 H 6.935560 8.212502 8.681273 7.985689 6.665665 35 H 8.198832 9.057258 8.981875 8.026232 7.048524 36 H 6.270953 7.330046 7.305108 6.205909 4.916719 37 H 2.911608 4.247174 5.289059 5.314833 4.316044 38 H 1.083648 2.128526 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867048 40 H 3.867395 3.403105 2.154194 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632114 9.740519 9.747854 8.640999 7.374906 43 H 8.488649 9.694628 9.918419 8.981465 7.667449 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461617 4.166459 0.000000 34 H 10.071508 5.609843 6.085946 0.000000 35 H 10.100587 8.019542 6.977651 4.187812 0.000000 36 H 8.619185 6.900443 4.881781 3.961068 5.186522 37 H 6.628318 9.737199 9.759496 5.031801 7.667879 38 H 4.579089 11.772755 11.295626 6.810886 8.526300 39 H 2.673641 14.052286 13.176609 8.979830 9.941875 40 H 2.673777 13.254812 11.196060 8.609124 8.220387 41 H 4.593491 10.782654 8.885054 6.287083 6.419900 42 H 11.050420 5.198708 2.576511 4.789809 6.249700 43 H 11.273931 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634304 2.242992 0.000000 39 H 8.333619 4.693494 2.450771 0.000000 40 H 6.514495 6.336643 4.950948 4.298020 0.000000 41 H 4.097995 4.790010 4.289971 4.949519 2.475314 42 H 2.495097 7.476496 8.882473 10.717466 8.887486 43 H 3.194804 6.906399 8.552406 10.579241 9.395639 41 42 43 41 H 0.000000 42 H 6.536376 0.000000 43 H 7.010996 1.774647 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): 0.3202515 0.0637672 0.0616415 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 2859.4398341514 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.07D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.84D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1931 31. Error on total polarization charges = 0.02426 SCF Done: E(RCAM-B3LYP) = -1754.54834368 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0028 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 0.16997581D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1931 31. 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 17 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 5 New state 9 was old state 10 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 New state 9 was old state 10 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 134 NMult 120 NNew 14 Iteration 7 Dimension 144 NMult 134 NNew 10 Iteration 8 Dimension 150 NMult 144 NNew 6 *********************************************************************** 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 0.0704 -0.9685 0.6067 1.3110 0.0814 2 0.4002 0.5915 -0.2756 0.5859 0.0499 3 0.2102 -0.7309 0.9750 1.5290 0.1512 4 -0.4461 1.0498 2.3734 6.9340 0.7515 5 1.1025 -0.7608 -0.2192 1.8424 0.2132 6 0.0465 0.3866 -0.5206 0.4227 0.0505 7 -0.0729 -0.1242 1.0525 1.1285 0.1415 8 -0.3167 0.2217 0.9326 1.0192 0.1310 9 0.0528 -0.0325 0.1436 0.0245 0.0032 10 0.1567 -0.1169 -0.6478 0.4579 0.0604 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0067 0.0901 -0.0569 0.0114 0.0816 2 -0.0510 -0.0762 0.0351 0.0096 0.0504 3 -0.0313 0.1088 -0.1442 0.0336 0.1511 4 0.0722 -0.1707 -0.3853 0.1828 0.7497 5 -0.1915 0.1321 0.0375 0.0555 0.2132 6 -0.0080 -0.0691 0.0930 0.0135 0.0501 7 0.0141 0.0245 -0.1982 0.0401 0.1421 8 0.0612 -0.0420 -0.1798 0.0378 0.1308 9 -0.0099 0.0059 -0.0280 0.0009 0.0031 10 -0.0309 0.0235 0.1280 0.0179 0.0603 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.7209 0.3053 0.1981 2 0.8224 -0.3718 1.3748 3 -3.2746 0.7393 1.2891 4 -1.7800 2.5049 -1.2253 5 -1.4031 -2.0956 3.6055 6 2.1066 -0.6965 -0.4180 7 -2.0343 1.2589 0.9611 8 -1.8844 1.5510 -1.9776 9 0.0016 0.2590 0.0100 10 1.6048 -1.3258 0.0797 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1816 3.1835 -1.4985 0.2086 -0.1931 -0.1411 2 -0.3171 -2.5135 0.8924 -1.1703 -0.2959 -0.0176 3 -0.1080 2.9855 -3.9003 -0.2569 -0.4884 -0.9464 4 0.1778 -4.4176 -15.6659 0.7523 1.2141 -9.1328 5 -1.4106 4.0533 1.9052 -2.5493 -1.7190 1.7500 6 0.0782 -2.0224 3.4142 -0.2458 -0.3785 0.3588 7 0.2013 0.5380 -6.6978 0.3148 -0.1635 -3.3143 8 0.7758 -1.7949 -5.3327 0.7633 0.2463 -3.5600 9 -0.0704 0.3090 -0.8937 -0.1567 -0.0433 -0.1639 10 -0.1884 0.4224 4.3254 -0.1549 -0.2990 1.7262 <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 82.5249 49.3727 78.3331 70.0769 81.52 2 35.8992 133.5730 22.2883 63.9202 77.62 3 -36.4371 -216.2212 239.0523 -4.5353 90.25 4 -82.8874 -56.6407 -225.8484 -121.7921 93.40 5 -20.6363 335.0607 202.9075 172.4440 82.96 6 -78.3399 -70.3100 119.0226 -9.8758 91.64 7 -409.9184 -382.8628 84.4895 -236.0972 111.40 8 299.9892 292.7757 49.6826 214.1491 73.34 9 10.6543 -5.5360 -0.6860 1.4774 81.04 10 -60.3041 -130.3536 -61.5097 -84.0558 104.67 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 85.7342 209.1026 -84.9849 69.9507 2 -232.7185 155.5007 267.9839 63.5887 3 486.8594 382.1480 -888.8127 -6.6018 4 -561.5388 -1859.5318 2056.4476 -121.5410 5 1093.9217 -1127.5036 558.8968 175.1050 6 -69.2758 190.4150 -153.9029 -10.9212 7 -104.9141 110.5453 -715.3693 -236.5794 8 -421.9825 -243.1539 1304.3162 213.0599 9 -0.0591 5.9539 -1.0194 1.6252 10 -177.8663 -109.5709 36.4999 -83.6458 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0005 -0.0872 -0.0345 0.1223 0.0815 2 -0.0204 -0.0451 -0.0097 0.0752 0.0501 3 -0.0066 -0.0795 -0.1406 0.2267 0.1511 4 -0.0322 -0.1792 -0.9145 1.1259 0.7506 5 -0.2111 -0.1005 -0.0082 0.3198 0.2132 6 -0.0004 -0.0267 -0.0484 0.0755 0.0503 7 -0.0010 -0.0030 -0.2086 0.2127 0.1418 8 -0.0194 -0.0093 -0.1677 0.1963 0.1309 9 -0.0005 -0.0002 -0.0040 0.0047 0.0032 10 -0.0048 -0.0027 -0.0829 0.0905 0.0603 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.5359 eV 488.91 nm f=0.0814 =0.000 106 ->109 0.17463 107 ->109 -0.39603 108 ->109 0.54623 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.45515027 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 3.4733 eV 356.96 nm f=0.0499 =0.000 106 ->109 0.65848 107 ->109 0.19507 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0352 eV 307.25 nm f=0.1512 =0.000 104 ->109 0.22519 106 ->109 -0.13357 107 ->109 0.47473 108 ->109 0.40708 108 ->111 0.10474 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4235 eV 280.29 nm f=0.7515 =0.000 107 ->110 0.42107 108 ->110 0.54055 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7242 eV 262.44 nm f=0.2132 =0.000 100 ->109 0.20888 102 ->109 -0.30380 103 ->109 -0.22943 104 ->109 0.43385 107 ->109 -0.16893 108 ->111 -0.13994 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.8814 eV 254.00 nm f=0.0505 =0.000 105 ->110 0.45497 107 ->111 -0.24138 107 ->113 0.18009 108 ->111 -0.32736 108 ->113 0.14096 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1180 eV 242.25 nm f=0.1415 =0.000 105 ->110 0.27022 107 ->109 -0.10115 108 ->111 0.45293 108 ->113 0.25840 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2452 eV 236.38 nm f=0.1310 =0.000 97 ->109 -0.11441 102 ->109 0.20055 107 ->110 0.11824 107 ->111 0.12364 107 ->112 -0.10941 107 ->116 -0.12286 107 ->117 0.13644 107 ->120 -0.18101 107 ->122 -0.12746 108 ->111 0.13807 108 ->112 0.14542 108 ->116 0.17101 108 ->117 -0.16044 108 ->120 0.23449 108 ->122 0.14915 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3079 eV 233.58 nm f=0.0032 =0.000 100 ->109 0.17907 101 ->109 0.31064 101 ->110 -0.10618 101 ->111 0.22812 101 ->113 0.11387 102 ->109 0.28113 102 ->111 0.13840 103 ->109 0.21291 104 ->109 0.19539 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3834 eV 230.31 nm f=0.0604 =0.000 101 ->109 0.30645 101 ->110 -0.12319 101 ->111 0.17915 102 ->109 -0.18262 103 ->109 -0.17838 104 ->109 -0.23422 104 ->110 0.11876 105 ->109 0.12378 107 ->110 -0.20922 107 ->111 0.21067 107 ->113 0.11338 108 ->110 0.15339 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97087 -24.78754 -24.78081 -19.23085 -14.49624 Alpha occ. eigenvalues -- -14.43609 -14.40481 -14.40170 -14.39784 -10.36610 Alpha occ. eigenvalues -- -10.36535 -10.35146 -10.33815 -10.33123 -10.31926 Alpha occ. eigenvalues -- -10.31680 -10.31326 -10.31044 -10.30471 -10.30139 Alpha occ. eigenvalues -- -10.30032 -10.29460 -10.28907 -10.28659 -10.28126 Alpha occ. eigenvalues -- -10.27735 -10.27672 -10.26892 -10.26495 -10.24295 Alpha occ. eigenvalues -- -8.05881 -6.02261 -6.01863 -6.01594 -1.33314 Alpha occ. eigenvalues -- -1.32772 -1.19490 -1.16102 -1.07529 -1.01411 Alpha occ. eigenvalues -- -1.01084 -1.00272 -0.97427 -0.95397 -0.94227 Alpha occ. eigenvalues -- -0.90117 -0.89818 -0.85662 -0.85622 -0.84864 Alpha occ. eigenvalues -- -0.84176 -0.81120 -0.75083 -0.73452 -0.72889 Alpha occ. eigenvalues -- -0.71652 -0.71154 -0.70834 -0.69689 -0.66594 Alpha occ. eigenvalues -- -0.65469 -0.64512 -0.64456 -0.63922 -0.62076 Alpha occ. eigenvalues -- -0.61940 -0.60332 -0.59925 -0.57826 -0.57271 Alpha occ. eigenvalues -- -0.57056 -0.56018 -0.55735 -0.54630 -0.54303 Alpha occ. eigenvalues -- -0.53382 -0.52897 -0.51971 -0.51699 -0.51632 Alpha occ. eigenvalues -- -0.51270 -0.50145 -0.49701 -0.48810 -0.48576 Alpha occ. eigenvalues -- -0.47981 -0.47329 -0.46405 -0.45887 -0.45571 Alpha occ. eigenvalues -- -0.44872 -0.44296 -0.43388 -0.43225 -0.41495 Alpha occ. eigenvalues -- -0.40891 -0.40225 -0.37701 -0.37410 -0.36648 Alpha occ. eigenvalues -- -0.36370 -0.35646 -0.35139 -0.34434 -0.33603 Alpha occ. eigenvalues -- -0.32263 -0.29766 -0.28313 Alpha virt. eigenvalues -- -0.07431 -0.03644 -0.00395 0.01122 0.01619 Alpha virt. eigenvalues -- 0.01845 0.02347 0.02535 0.02690 0.03081 Alpha virt. eigenvalues -- 0.03493 0.04109 0.04365 0.04555 0.04729 Alpha virt. eigenvalues -- 0.05124 0.05506 0.05773 0.06009 0.06360 Alpha virt. eigenvalues -- 0.06467 0.06547 0.06733 0.07252 0.07594 Alpha virt. eigenvalues -- 0.07698 0.08059 0.08367 0.08605 0.08765 Alpha virt. eigenvalues -- 0.08933 0.09419 0.09617 0.09992 0.10252 Alpha virt. eigenvalues -- 0.10827 0.10931 0.11211 0.11302 0.11505 Alpha virt. eigenvalues -- 0.12092 0.12453 0.12604 0.12883 0.13033 Alpha virt. eigenvalues -- 0.13206 0.13400 0.13539 0.13668 0.13752 Alpha virt. eigenvalues -- 0.14180 0.14400 0.14611 0.14687 0.15053 Alpha virt. eigenvalues -- 0.15449 0.15589 0.15658 0.15940 0.16073 Alpha virt. eigenvalues -- 0.16398 0.16683 0.16803 0.17084 0.17188 Alpha virt. eigenvalues -- 0.17456 0.17584 0.17660 0.17995 0.18244 Alpha virt. eigenvalues -- 0.18609 0.18768 0.19019 0.19257 0.19440 Alpha virt. eigenvalues -- 0.19659 0.19815 0.20267 0.20536 0.20767 Alpha virt. eigenvalues -- 0.20876 0.21118 0.21227 0.21861 0.22038 Alpha virt. eigenvalues -- 0.22336 0.22609 0.22680 0.23216 0.23512 Alpha virt. eigenvalues -- 0.23786 0.24049 0.24330 0.24442 0.24687 Alpha virt. eigenvalues -- 0.24825 0.25183 0.25359 0.25605 0.25884 Alpha virt. eigenvalues -- 0.26234 0.26243 0.26470 0.26587 0.26946 Alpha virt. eigenvalues -- 0.26983 0.27682 0.27828 0.28099 0.28190 Alpha virt. eigenvalues -- 0.28538 0.28724 0.29301 0.29470 0.29684 Alpha virt. eigenvalues -- 0.29776 0.30192 0.30320 0.30586 0.30657 Alpha virt. eigenvalues -- 0.30799 0.31070 0.31390 0.31458 0.31604 Alpha virt. eigenvalues -- 0.31773 0.32212 0.32592 0.32954 0.32961 Alpha virt. eigenvalues -- 0.33124 0.33413 0.33821 0.34010 0.34147 Alpha virt. eigenvalues -- 0.34419 0.34724 0.34817 0.35112 0.35355 Alpha virt. eigenvalues -- 0.35725 0.36002 0.36432 0.36727 0.36910 Alpha virt. eigenvalues -- 0.37208 0.37453 0.37749 0.37829 0.38375 Alpha virt. eigenvalues -- 0.38770 0.39149 0.39289 0.39609 0.39986 Alpha virt. eigenvalues -- 0.40615 0.40891 0.41139 0.41422 0.41587 Alpha virt. eigenvalues -- 0.41926 0.42617 0.43153 0.43389 0.43556 Alpha virt. eigenvalues -- 0.43922 0.44048 0.44778 0.44878 0.45245 Alpha virt. eigenvalues -- 0.45654 0.45926 0.46264 0.46817 0.47157 Alpha virt. eigenvalues -- 0.47737 0.48080 0.48562 0.48630 0.49338 Alpha virt. eigenvalues -- 0.49727 0.49782 0.50162 0.50785 0.50870 Alpha virt. eigenvalues -- 0.51362 0.51524 0.51851 0.52369 0.52874 Alpha virt. eigenvalues -- 0.53080 0.53674 0.54060 0.54386 0.54602 Alpha virt. eigenvalues -- 0.55214 0.55677 0.55975 0.56660 0.57237 Alpha virt. eigenvalues -- 0.57732 0.57835 0.58334 0.58740 0.58801 Alpha virt. eigenvalues -- 0.59279 0.59845 0.60087 0.60383 0.60691 Alpha virt. eigenvalues -- 0.61118 0.61644 0.61772 0.62296 0.62569 Alpha virt. eigenvalues -- 0.62934 0.63359 0.63416 0.63928 0.64068 Alpha virt. eigenvalues -- 0.64124 0.64503 0.64709 0.65257 0.65730 Alpha virt. eigenvalues -- 0.66391 0.66537 0.67149 0.67479 0.67714 Alpha virt. eigenvalues -- 0.68143 0.68378 0.68984 0.69690 0.69970 Alpha virt. eigenvalues -- 0.70057 0.70570 0.71025 0.71258 0.71589 Alpha virt. eigenvalues -- 0.72233 0.72650 0.72838 0.73024 0.73374 Alpha virt. eigenvalues -- 0.73523 0.73774 0.74386 0.74440 0.74846 Alpha virt. eigenvalues -- 0.75740 0.75927 0.76167 0.76378 0.76624 Alpha virt. eigenvalues -- 0.77071 0.77818 0.77884 0.78081 0.78194 Alpha virt. eigenvalues -- 0.78748 0.79080 0.79351 0.79555 0.80024 Alpha virt. eigenvalues -- 0.80227 0.80323 0.80813 0.81061 0.81805 Alpha virt. eigenvalues -- 0.82012 0.82471 0.82584 0.82869 0.83127 Alpha virt. eigenvalues -- 0.83617 0.83882 0.84234 0.84389 0.84456 Alpha virt. eigenvalues -- 0.85313 0.85735 0.85962 0.86300 0.87092 Alpha virt. eigenvalues -- 0.87246 0.87529 0.88078 0.88254 0.88668 Alpha virt. eigenvalues -- 0.88901 0.89616 0.89985 0.90298 0.90731 Alpha virt. eigenvalues -- 0.90980 0.91478 0.91790 0.91937 0.92369 Alpha virt. eigenvalues -- 0.92740 0.92980 0.93804 0.93986 0.94194 Alpha virt. eigenvalues -- 0.94383 0.94847 0.95360 0.95541 0.95971 Alpha virt. eigenvalues -- 0.96392 0.96543 0.97157 0.97350 0.97726 Alpha virt. eigenvalues -- 0.98387 0.98823 0.99243 0.99483 0.99854 Alpha virt. eigenvalues -- 1.00247 1.00364 1.00617 1.01177 1.01516 Alpha virt. eigenvalues -- 1.02509 1.02827 1.03305 1.03587 1.04379 Alpha virt. eigenvalues -- 1.04493 1.05104 1.05511 1.06301 1.06782 Alpha virt. eigenvalues -- 1.06940 1.07070 1.07845 1.08118 1.08868 Alpha virt. eigenvalues -- 1.09487 1.09625 1.10272 1.11226 1.11488 Alpha virt. eigenvalues -- 1.11636 1.12781 1.13027 1.14234 1.14634 Alpha virt. eigenvalues -- 1.14977 1.15891 1.16161 1.16877 1.16945 Alpha virt. eigenvalues -- 1.17408 1.17795 1.18123 1.18359 1.19792 Alpha virt. eigenvalues -- 1.20110 1.20396 1.21072 1.22007 1.22496 Alpha virt. eigenvalues -- 1.23093 1.23820 1.23915 1.24452 1.25316 Alpha virt. eigenvalues -- 1.25643 1.26266 1.26986 1.27542 1.27986 Alpha virt. eigenvalues -- 1.28740 1.29329 1.29426 1.30319 1.31064 Alpha virt. eigenvalues -- 1.31294 1.32229 1.32638 1.32855 1.33355 Alpha virt. eigenvalues -- 1.33676 1.33878 1.34322 1.35000 1.35895 Alpha virt. eigenvalues -- 1.36341 1.36912 1.37432 1.37571 1.38603 Alpha virt. eigenvalues -- 1.39439 1.39688 1.41068 1.41506 1.41672 Alpha virt. eigenvalues -- 1.43022 1.43146 1.43731 1.44556 1.44948 Alpha virt. eigenvalues -- 1.45532 1.46643 1.46667 1.47417 1.48195 Alpha virt. eigenvalues -- 1.48793 1.49472 1.49570 1.50180 1.50610 Alpha virt. eigenvalues -- 1.51347 1.51523 1.52099 1.53326 1.53987 Alpha virt. eigenvalues -- 1.54473 1.55205 1.55491 1.56079 1.57288 Alpha virt. eigenvalues -- 1.57859 1.58440 1.58594 1.59265 1.59724 Alpha virt. eigenvalues -- 1.60345 1.60961 1.61172 1.62384 1.62774 Alpha virt. eigenvalues -- 1.63467 1.63805 1.64856 1.65258 1.65910 Alpha virt. eigenvalues -- 1.66566 1.67227 1.67938 1.68885 1.69547 Alpha virt. eigenvalues -- 1.70511 1.72546 1.73125 1.74114 1.74787 Alpha virt. eigenvalues -- 1.76503 1.76920 1.78108 1.78642 1.79885 Alpha virt. eigenvalues -- 1.80205 1.80661 1.81054 1.82345 1.82648 Alpha virt. eigenvalues -- 1.83446 1.84559 1.85235 1.86383 1.87074 Alpha virt. eigenvalues -- 1.87279 1.88326 1.89271 1.91059 1.92285 Alpha virt. eigenvalues -- 1.93114 1.94108 1.95071 1.95481 1.96633 Alpha virt. eigenvalues -- 1.98221 1.98580 1.99410 1.99887 2.03261 Alpha virt. eigenvalues -- 2.03391 2.04021 2.05204 2.07006 2.07741 Alpha virt. eigenvalues -- 2.08110 2.08687 2.10357 2.10668 2.10831 Alpha virt. eigenvalues -- 2.11664 2.12357 2.13522 2.15026 2.15870 Alpha virt. eigenvalues -- 2.16724 2.17358 2.18179 2.18989 2.20685 Alpha virt. eigenvalues -- 2.20904 2.22028 2.22554 2.24496 2.26269 Alpha virt. eigenvalues -- 2.27980 2.28895 2.30837 2.31883 2.32950 Alpha virt. eigenvalues -- 2.33531 2.34336 2.35651 2.36378 2.37378 Alpha virt. eigenvalues -- 2.38731 2.39595 2.41286 2.43132 2.44368 Alpha virt. eigenvalues -- 2.45886 2.47259 2.48128 2.48894 2.50310 Alpha virt. eigenvalues -- 2.50913 2.52745 2.53898 2.54259 2.56676 Alpha virt. eigenvalues -- 2.57473 2.59053 2.59591 2.61055 2.61722 Alpha virt. eigenvalues -- 2.62581 2.62846 2.64707 2.67588 2.69806 Alpha virt. eigenvalues -- 2.71215 2.71429 2.71890 2.72132 2.76991 Alpha virt. eigenvalues -- 2.78679 2.80851 2.81534 2.82842 2.83299 Alpha virt. eigenvalues -- 2.85942 2.86819 2.88194 2.88724 2.90388 Alpha virt. eigenvalues -- 2.91037 2.91640 2.92215 2.93360 2.94798 Alpha virt. eigenvalues -- 2.95609 2.96609 2.96901 2.97622 2.98177 Alpha virt. eigenvalues -- 2.99854 3.00560 3.00577 3.01809 3.02437 Alpha virt. eigenvalues -- 3.03456 3.03838 3.04602 3.05782 3.07140 Alpha virt. eigenvalues -- 3.08906 3.09309 3.11490 3.12372 3.13314 Alpha virt. eigenvalues -- 3.14324 3.15656 3.16806 3.18309 3.18568 Alpha virt. eigenvalues -- 3.20078 3.21050 3.21368 3.21660 3.22496 Alpha virt. eigenvalues -- 3.23902 3.24420 3.25806 3.27138 3.28892 Alpha virt. eigenvalues -- 3.29526 3.30407 3.31289 3.31966 3.33128 Alpha virt. eigenvalues -- 3.33996 3.34235 3.35502 3.35753 3.37640 Alpha virt. eigenvalues -- 3.38141 3.38418 3.39654 3.40150 3.40417 Alpha virt. eigenvalues -- 3.41154 3.42107 3.42674 3.43420 3.44008 Alpha virt. eigenvalues -- 3.44575 3.45783 3.46520 3.46708 3.47651 Alpha virt. eigenvalues -- 3.47901 3.47932 3.48386 3.48798 3.49509 Alpha virt. eigenvalues -- 3.51140 3.51330 3.51723 3.52225 3.52581 Alpha virt. eigenvalues -- 3.53310 3.53908 3.54996 3.55469 3.55804 Alpha virt. eigenvalues -- 3.56558 3.56728 3.57405 3.58357 3.59008 Alpha virt. eigenvalues -- 3.59990 3.61413 3.62149 3.62676 3.64293 Alpha virt. eigenvalues -- 3.64545 3.65350 3.66008 3.66435 3.67010 Alpha virt. eigenvalues -- 3.67191 3.67441 3.67826 3.68170 3.69938 Alpha virt. eigenvalues -- 3.70167 3.70632 3.72202 3.72587 3.73055 Alpha virt. eigenvalues -- 3.73270 3.73357 3.73890 3.74450 3.75417 Alpha virt. eigenvalues -- 3.75709 3.76389 3.76713 3.77311 3.77542 Alpha virt. eigenvalues -- 3.79411 3.81247 3.81277 3.81936 3.82589 Alpha virt. eigenvalues -- 3.83019 3.83756 3.84414 3.84887 3.86189 Alpha virt. eigenvalues -- 3.86913 3.88360 3.88703 3.90523 3.90922 Alpha virt. eigenvalues -- 3.91194 3.91869 3.93354 3.94694 3.94878 Alpha virt. eigenvalues -- 3.95685 3.96327 3.98341 3.98728 3.99380 Alpha virt. eigenvalues -- 4.00344 4.00546 4.02238 4.02973 4.03730 Alpha virt. eigenvalues -- 4.04070 4.05399 4.05792 4.06866 4.07487 Alpha virt. eigenvalues -- 4.08017 4.09302 4.10786 4.10978 4.12615 Alpha virt. eigenvalues -- 4.13656 4.14122 4.14780 4.16659 4.18426 Alpha virt. eigenvalues -- 4.20003 4.20447 4.21481 4.22488 4.24140 Alpha virt. eigenvalues -- 4.26924 4.27417 4.28667 4.32117 4.34448 Alpha virt. eigenvalues -- 4.36257 4.39081 4.44904 4.47903 4.51289 Alpha virt. eigenvalues -- 4.52881 4.57116 4.61328 4.64555 4.67221 Alpha virt. eigenvalues -- 4.69264 4.75424 4.75821 4.82033 4.84339 Alpha virt. eigenvalues -- 4.86928 4.88468 4.90516 4.91464 4.94005 Alpha virt. eigenvalues -- 5.01045 5.06453 5.07246 5.09248 5.09391 Alpha virt. eigenvalues -- 5.11439 5.12174 5.13372 5.14267 5.15965 Alpha virt. eigenvalues -- 5.16716 5.18932 5.19271 5.22030 5.24694 Alpha virt. eigenvalues -- 5.25928 5.27277 5.30308 5.32462 5.37185 Alpha virt. eigenvalues -- 5.37549 5.40887 5.41579 5.47035 5.53314 Alpha virt. eigenvalues -- 5.58579 5.62536 5.64108 5.70429 5.76399 Alpha virt. eigenvalues -- 5.82934 5.86482 6.02253 6.03334 6.42966 Alpha virt. eigenvalues -- 6.49925 6.54858 6.64916 6.82732 6.87473 Alpha virt. eigenvalues -- 7.02811 7.14017 7.18365 7.34366 7.53974 Alpha virt. eigenvalues -- 8.27557 8.33304 8.34734 8.35780 8.37550 Alpha virt. eigenvalues -- 8.40862 8.42177 8.42636 8.43021 8.47550 Alpha virt. eigenvalues -- 8.49476 8.50987 8.52551 8.54616 8.57206 Alpha virt. eigenvalues -- 8.58419 8.58683 8.59639 8.62006 8.63664 Alpha virt. eigenvalues -- 8.64174 8.65302 8.67139 8.70710 8.72913 Alpha virt. eigenvalues -- 8.74631 8.77607 8.78216 8.79365 8.81175 Alpha virt. eigenvalues -- 8.82303 8.85068 8.86725 8.87278 8.89071 Alpha virt. eigenvalues -- 8.90883 8.91283 8.96443 9.00319 9.05993 Alpha virt. eigenvalues -- 9.15689 9.20700 9.22777 9.29924 9.34664 Alpha virt. eigenvalues -- 9.35723 9.55886 9.61807 9.80409 9.82114 Alpha virt. eigenvalues -- 17.41664 17.82933 17.91296 23.72666 23.77434 Alpha virt. eigenvalues -- 23.91389 23.93620 24.00949 24.01670 24.06128 Alpha virt. eigenvalues -- 24.08049 24.08822 24.10242 24.14015 24.14524 Alpha virt. eigenvalues -- 24.16574 24.20837 24.24441 24.24595 24.25578 Alpha virt. eigenvalues -- 24.28180 24.31859 24.34648 24.38325 35.65508 Alpha virt. eigenvalues -- 35.67959 35.78152 35.80986 35.93738 50.16853 Alpha virt. eigenvalues -- 66.89846 66.92234 189.42269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 17.876806 -0.004273 0.000675 0.016506 0.000991 0.000388 2 F -0.004273 9.315189 0.000102 0.000217 0.000822 0.000010 3 F 0.000675 0.000102 9.263203 -0.004108 0.001062 -0.002728 4 O 0.016506 0.000217 -0.004108 8.410697 0.063127 -0.000790 5 H 0.000991 0.000822 0.001062 0.063127 0.481114 0.001765 6 N 0.000388 0.000010 -0.002728 -0.000790 0.001765 7.004914 7 N 0.005221 0.000237 -0.008293 -0.014743 -0.001568 -0.009935 8 N 0.011649 0.000236 -0.008093 0.033314 -0.045043 -0.007076 9 N -0.277235 0.000855 0.000177 0.012084 0.002479 0.000026 10 N 0.000037 -0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.002280 -0.000186 -0.003383 0.025248 -0.026020 0.286220 12 C -0.005046 0.000129 0.002716 -0.036983 0.030301 0.174050 13 C -0.080880 0.003622 0.000066 0.012347 -0.205819 -0.008122 14 C -0.538801 0.009695 0.087302 0.023001 0.004943 0.034534 15 C -0.116154 -0.018284 0.116903 0.010838 0.051524 0.023628 16 C -0.297080 -0.069408 0.036841 -0.093954 0.165171 0.013672 17 C -0.011829 0.349668 0.005147 0.060050 0.083107 -0.000796 18 C 0.064129 -0.185523 0.048993 0.003655 0.028104 0.002227 19 C -0.026091 -0.002778 -0.277643 0.003129 -0.032662 -0.011950 20 C 0.221670 -0.035630 0.241690 -0.008645 0.026702 -0.009542 21 C 0.135744 -0.011912 -0.178417 0.127681 -0.058574 -0.007208 22 C 0.030699 -0.011422 -0.037656 -0.105672 0.015149 -0.002521 23 C -2.002396 0.005291 -0.000801 0.021599 -0.004730 0.000072 24 C 1.438985 0.000410 -0.001717 0.028278 -0.012842 -0.000302 25 C 0.296137 0.000315 -0.000395 0.000558 -0.001474 -0.000000 26 C -0.287791 0.000103 -0.000028 -0.000684 -0.000953 -0.000001 27 C -0.066572 -0.000014 -0.000002 -0.000287 -0.000077 0.000000 28 C -0.039958 0.000012 0.000000 0.000021 -0.000042 0.000000 29 C -0.044571 0.000018 0.000045 0.000266 0.000083 0.000000 30 C 0.190172 0.000160 0.000453 0.000128 0.000295 -0.000000 31 C -0.013415 0.000000 -0.000000 0.000000 -0.000003 0.000000 32 H 0.000348 -0.000103 -0.000406 0.003802 -0.007883 -0.019936 33 H 0.000086 -0.000003 -0.001709 -0.001781 0.003035 -0.004326 34 H -0.043097 -0.031470 -0.000872 -0.062177 -0.026264 0.000135 35 H -0.000356 0.002406 -0.000873 0.000552 0.000273 0.000077 36 H 0.106737 -0.000046 0.033173 -0.000368 0.009890 0.000053 37 H -0.233484 0.000133 -0.000008 0.001051 0.001114 0.000004 38 H 0.019734 0.000008 0.000001 -0.000127 -0.000078 -0.000000 39 H -0.000110 -0.000000 -0.000000 0.000002 0.000002 0.000000 40 H 0.000267 -0.000001 -0.000001 0.000001 0.000002 0.000000 41 H 0.004354 0.000012 0.000012 -0.000192 -0.000161 -0.000002 42 H -0.007170 0.000005 -0.044944 0.012575 -0.008697 -0.006706 43 H 0.003846 -0.000017 -0.003862 0.021271 -0.005879 0.001638 7 8 9 10 11 12 1 S 0.005221 0.011649 -0.277235 0.000037 0.002280 -0.005046 2 F 0.000237 0.000236 0.000855 -0.000000 -0.000186 0.000129 3 F -0.008293 -0.008093 0.000177 0.000000 -0.003383 0.002716 4 O -0.014743 0.033314 0.012084 0.000000 0.025248 -0.036983 5 H -0.001568 -0.045043 0.002479 0.000000 -0.026020 0.030301 6 N -0.009935 -0.007076 0.000026 0.000000 0.286220 0.174050 7 N 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0.025962 -0.741984 0.287786 -0.135419 -0.087480 -0.216191 23 C -0.611407 0.194792 -0.282868 -0.085575 0.562811 -0.980196 24 C 0.879023 -0.191367 0.193922 -0.271773 0.135079 -0.065377 25 C 6.318744 0.502042 -0.690728 -0.131318 -0.486725 0.674006 26 C 0.502042 6.978656 -0.383454 0.493121 -0.374598 0.051033 27 C -0.690728 -0.383454 7.754943 -0.029038 -0.972706 -0.290932 28 C -0.131318 0.493121 -0.029038 7.245323 0.306597 0.379174 29 C -0.486725 -0.374598 -0.972706 0.306597 7.647620 -0.756687 30 C 0.674006 0.051033 -0.290932 0.379174 -0.756687 6.919384 31 C -0.932123 -0.379217 0.441239 -2.936287 -0.022763 -0.262263 32 H 0.000009 0.000002 0.000000 0.000000 -0.000000 0.000003 33 H -0.000041 -0.000013 -0.000002 0.000000 0.000005 0.000041 34 H -0.010397 -0.002900 0.000164 -0.000075 0.002415 -0.000112 35 H -0.000796 -0.000444 -0.000017 0.000074 0.000515 0.000420 36 H 0.016812 -0.006550 0.001728 -0.000307 -0.016139 0.004027 37 H -0.064573 0.014500 -0.017135 0.002867 0.029166 -0.032735 38 H -0.054832 0.481709 -0.002738 0.033572 -0.064904 0.058411 39 H 0.041523 -0.036933 0.395614 -0.025707 0.025596 -0.022790 40 H 0.028482 -0.012183 0.026344 -0.016167 0.401944 -0.054945 41 H -0.066793 0.018245 -0.012447 0.011537 0.011701 0.436335 42 H -0.000367 0.000447 0.000060 -0.000020 0.000286 -0.000297 43 H 0.000687 -0.000019 -0.000001 -0.000020 -0.000124 -0.000198 31 32 33 34 35 36 1 S -0.013415 0.000348 0.000086 -0.043097 -0.000356 0.106737 2 F 0.000000 -0.000103 -0.000003 -0.031470 0.002406 -0.000046 3 F -0.000000 -0.000406 -0.001709 -0.000872 -0.000873 0.033173 4 O 0.000000 0.003802 -0.001781 -0.062177 0.000552 -0.000368 5 H -0.000003 -0.007883 0.003035 -0.026264 0.000273 0.009890 6 N 0.000000 -0.019936 -0.004326 0.000135 0.000077 0.000053 7 N 0.000000 -0.043895 0.006184 0.000404 0.000354 -0.000311 8 N -0.000000 0.024326 -0.061591 -0.010779 -0.000933 -0.011038 9 N -0.002482 -0.000036 -0.000077 0.004022 0.000183 -0.039846 10 N -0.015502 -0.000000 -0.000000 0.000000 -0.000000 0.000002 11 C 0.000000 0.414684 -0.015832 0.002895 -0.000066 -0.003764 12 C -0.000000 -0.032371 0.407037 0.000560 -0.000194 0.010557 13 C -0.000103 -0.005154 -0.018246 0.114250 -0.003271 -0.029439 14 C -0.000660 0.010162 0.044055 0.491912 0.011704 -0.122147 15 C 0.000592 0.006058 0.007561 0.075646 0.024435 -0.091281 16 C 0.000398 -0.002346 0.005589 0.395964 0.034747 0.038737 17 C 0.000050 -0.002753 0.000557 -0.554987 -0.081616 0.040329 18 C -0.000173 -0.001218 0.005569 -0.129268 0.409966 0.046013 19 C 0.000072 -0.002102 -0.015610 0.121679 -0.034283 0.033272 20 C -0.000152 0.001260 0.013889 -0.048856 -0.103966 -0.019780 21 C 0.001850 0.004592 0.003643 -0.169099 -0.007094 0.273424 22 C -0.019111 0.000607 0.001813 -0.000646 -0.001602 0.013583 23 C 0.003147 0.000051 -0.000157 0.053079 0.000989 -0.086203 24 C 0.013371 0.000152 0.000026 -0.096774 -0.005354 -0.045598 25 C -0.932123 0.000009 -0.000041 -0.010397 -0.000796 0.016812 26 C -0.379217 0.000002 -0.000013 -0.002900 -0.000444 -0.006550 27 C 0.441239 0.000000 -0.000002 0.000164 -0.000017 0.001728 28 C -2.936287 0.000000 0.000000 -0.000075 0.000074 -0.000307 29 C -0.022763 -0.000000 0.000005 0.002415 0.000515 -0.016139 30 C -0.262263 0.000003 0.000041 -0.000112 0.000420 0.004027 31 C 10.940456 0.000000 -0.000000 0.000038 0.000014 -0.000349 32 H 0.000000 0.620926 0.002045 0.000618 0.000015 -0.000398 33 H -0.000000 0.002045 0.600278 -0.000601 0.000063 0.004066 34 H 0.000038 0.000618 -0.000601 0.909895 0.000866 -0.013765 35 H 0.000014 0.000015 0.000063 0.000866 0.678038 0.001858 36 H -0.000349 -0.000398 0.004066 -0.013765 0.001858 0.894033 37 H 0.003540 -0.000006 0.000000 0.003519 0.000082 -0.002079 38 H 0.007169 0.000000 0.000000 -0.000686 -0.000022 0.000766 39 H -0.077914 -0.000000 -0.000000 0.000017 0.000001 -0.000014 40 H -0.064264 -0.000000 -0.000000 0.000009 0.000004 0.000339 41 H 0.006002 0.000002 -0.000009 -0.000324 -0.000269 -0.007059 42 H 0.000001 0.001030 -0.021389 0.005419 -0.000188 -0.042649 43 H -0.000002 0.000330 0.001280 -0.005028 -0.000098 -0.011606 37 38 39 40 41 42 1 S -0.233484 0.019734 -0.000110 0.000267 0.004354 -0.007170 2 F 0.000133 0.000008 -0.000000 -0.000001 0.000012 0.000005 3 F -0.000008 0.000001 -0.000000 -0.000001 0.000012 -0.044944 4 O 0.001051 -0.000127 0.000002 0.000001 -0.000192 0.012575 5 H 0.001114 -0.000078 0.000002 0.000002 -0.000161 -0.008697 6 N 0.000004 -0.000000 0.000000 0.000000 -0.000002 -0.006706 7 N -0.000032 -0.000002 0.000000 -0.000000 0.000020 0.001357 8 N -0.000079 0.000005 -0.000000 -0.000001 0.000073 0.041819 9 N 0.020118 0.003404 -0.000449 -0.000040 -0.022894 0.005848 10 N 0.000002 -0.000045 -0.000051 0.000011 -0.000118 0.000000 11 C -0.000021 0.000001 -0.000000 -0.000000 0.000018 0.009396 12 C -0.000035 0.000004 -0.000000 -0.000000 -0.000025 0.018812 13 C -0.002483 -0.000078 0.000009 0.000012 0.001501 0.450616 14 C 0.018357 -0.007757 0.000340 0.000949 -0.011052 -0.198523 15 C -0.009481 0.001034 -0.000047 0.000341 -0.008977 -0.074490 16 C 0.016306 -0.002239 0.000058 0.000127 -0.007464 -0.088291 17 C -0.005233 0.000891 -0.000027 0.000045 -0.001634 -0.017979 18 C -0.000455 0.000013 0.000004 0.000019 -0.000373 -0.001759 19 C 0.001048 -0.000032 -0.000004 -0.000023 -0.002614 0.010919 20 C -0.003041 0.000324 -0.000004 -0.000140 0.009293 0.127101 21 C 0.009465 -0.005514 0.000525 0.001468 -0.005966 0.055572 22 C 0.042077 -0.042580 0.004603 0.006224 -0.012506 -0.010723 23 C 0.653549 -0.098615 0.012701 0.003602 -0.020248 0.002788 24 C -0.259461 0.041602 0.004066 0.001184 0.026046 0.005762 25 C -0.064573 -0.054832 0.041523 0.028482 -0.066793 -0.000367 26 C 0.014500 0.481709 -0.036933 -0.012183 0.018245 0.000447 27 C -0.017135 -0.002738 0.395614 0.026344 -0.012447 0.000060 28 C 0.002867 0.033572 -0.025707 -0.016167 0.011537 -0.000020 29 C 0.029166 -0.064904 0.025596 0.401944 0.011701 0.000286 30 C -0.032735 0.058411 -0.022790 -0.054945 0.436335 -0.000297 31 C 0.003540 0.007169 -0.077914 -0.064264 0.006002 0.000001 32 H -0.000006 0.000000 -0.000000 -0.000000 0.000002 0.001030 33 H 0.000000 0.000000 -0.000000 -0.000000 -0.000009 -0.021389 34 H 0.003519 -0.000686 0.000017 0.000009 -0.000324 0.005419 35 H 0.000082 -0.000022 0.000001 0.000004 -0.000269 -0.000188 36 H -0.002079 0.000766 -0.000014 0.000339 -0.007059 -0.042649 37 H 0.841466 -0.051798 0.002885 -0.000020 -0.003920 -0.000111 38 H -0.051798 0.687337 -0.013259 0.000731 0.001929 0.000007 39 H 0.002885 -0.013259 0.609065 -0.000142 0.000582 -0.000000 40 H -0.000020 0.000731 -0.000142 0.607717 -0.014228 -0.000002 41 H -0.003920 0.001929 0.000582 -0.014228 0.660394 0.000343 42 H -0.000111 0.000007 -0.000000 -0.000002 0.000343 0.722563 43 H 0.000079 -0.000017 0.000001 -0.000004 0.000235 -0.016966 43 1 S 0.003846 2 F -0.000017 3 F -0.003862 4 O 0.021271 5 H -0.005879 6 N 0.001638 7 N -0.011673 8 N -0.041160 9 N -0.004348 10 N -0.000000 11 C 0.003319 12 C -0.024156 13 C 0.351611 14 C -0.094083 15 C -0.061886 16 C 0.003857 17 C 0.007401 18 C 0.001271 19 C -0.026488 20 C 0.009360 21 C 0.103157 22 C 0.067294 23 C -0.001392 24 C 0.009382 25 C 0.000687 26 C -0.000019 27 C -0.000001 28 C -0.000020 29 C -0.000124 30 C -0.000198 31 C -0.000002 32 H 0.000330 33 H 0.001280 34 H -0.005028 35 H -0.000098 36 H -0.011606 37 H 0.000079 38 H -0.000017 39 H 0.000001 40 H -0.000004 41 H 0.000235 42 H -0.016966 43 H 0.598498 Mulliken charges: 1 1 S -0.331149 2 F -0.318584 3 F -0.262622 4 O -0.561490 5 H 0.467711 6 N -0.451469 7 N -0.391478 8 N 0.292468 9 N -0.230785 10 N -0.293815 11 C 0.280918 12 C 0.285017 13 C 0.180083 14 C 0.037495 15 C 0.765419 16 C -0.094477 17 C -0.061123 18 C 0.311709 19 C -0.308276 20 C -0.153353 21 C -0.413353 22 C 0.562907 23 C 0.362409 24 C -0.096760 25 C 0.627513 26 C -0.216720 27 C -0.319005 28 C 0.796885 29 C -0.380914 30 C 0.026618 31 C -0.691158 32 H 0.027583 33 H 0.034564 34 H 0.024673 35 H 0.073804 36 H 0.021336 37 H 0.024860 38 H 0.006666 39 H 0.079860 40 H 0.082341 41 H 0.010641 42 H 0.068543 43 H 0.124507 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.331149 2 F -0.318584 3 F -0.262622 4 O -0.093779 6 N -0.451469 7 N -0.391478 8 N 0.292468 9 N -0.230785 10 N -0.293815 11 C 0.308502 12 C 0.319581 13 C 0.373133 14 C 0.037495 15 C 0.765419 16 C -0.069805 17 C -0.061123 18 C 0.385514 19 C -0.308276 20 C -0.153353 21 C -0.392017 22 C 0.562907 23 C 0.387269 24 C -0.096760 25 C 0.627513 26 C -0.210054 27 C -0.239145 28 C 0.796885 29 C -0.298573 30 C 0.037259 31 C -0.691158 Electronic spatial extent (au): = 100081.1775 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7784 Y= -6.3693 Z= -2.4870 Tot= 7.8121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.2610 YY= -277.2437 ZZ= -307.6229 XY= 27.8706 XZ= 39.2158 YZ= -78.0770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 88.1148 YY= -28.8678 ZZ= -59.2470 XY= 27.8706 XZ= 39.2158 YZ= -78.0770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -969.4434 YYY= -5268.3331 ZZZ= -6616.6968 XYY= -177.8711 XXY= -1199.8993 XXZ= -1081.4821 XZZ= -66.1443 YZZ= -3134.7710 YYZ= -2284.2271 XYZ= 352.2813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7660.2092 YYYY= -77619.3902 ZZZZ= -123885.3436 XXXY= -6886.5423 XXXZ= -3808.9867 YYYX= -6956.5792 YYYZ= -40301.1756 ZZZX= -1591.5798 ZZZY= -62322.4497 XXYY= -10780.2211 XXZZ= -12350.8105 YYZZ= -41872.0416 XXYZ= -8185.5792 YYXZ= 1408.7858 ZZXY= 423.8462 N-N= 2.859439834151D+03 E-N=-9.831846659944D+03 KE= 1.749574780518D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C21H13F2N5O1S1\JACOL\29-Jun-2023\0\\# CAM-B3LYP/6-311++G(2d,3p) TD=(N States=10) nosymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_CAM _dmso_UV\\0,1\S,0,1.734419,5.275634,7.31985\F,0,-1.123718,7.877705,3.7 71903\F,0,3.834724,9.718654,3.963104\O,0,3.139297,5.677178,4.87767\H,0 ,3.376076,5.429668,3.957836\N,0,5.317196,7.407699,0.969233\N,0,4.49403 2,6.00265,2.518446\N,0,4.996597,7.113348,3.109819\N,0,2.017291,7.54742 6,8.471933\N,0,-0.449304,9.374753,15.437137\C,0,4.706626,6.229371,1.23 6549\C,0,5.477593,7.93699,2.16925\C,0,4.9343,7.259679,4.554751\C,0,3.5 3082,6.986918,5.059496\C,0,2.381021,8.044349,4.92094\C,0,1.044942,7.51 9964,4.567146\C,0,0.091333,8.347332,4.105482\C,0,0.283882,9.777799,4.1 92944\C,0,1.559305,10.217566,4.182285\C,0,2.589759,9.395653,4.384918\C ,0,3.040263,7.614724,6.291612\C,0,2.291226,6.927556,7.363595\C,0,1.091 176,5.481721,8.896183\C,0,1.333741,6.743518,9.357612\C,0,0.942742,7.29 3569,10.668701\C,0,0.245927,6.522756,11.606112\C,0,-0.114222,7.052571, 12.832131\C,0,0.220557,8.374465,13.14257\C,0,0.916359,9.154788,12.2152 75\C,0,1.271377,8.6142,10.99137\C,0,-0.150169,8.927958,14.412065\H,0,4 .411195,5.520654,0.476208\H,0,5.924885,8.892599,2.399255\H,0,0.837916, 6.466487,4.696092\H,0,-0.579285,10.398099,4.428258\H,0,3.647452,8.4198 76,6.691296\H,0,0.58197,4.666755,9.388051\H,0,-0.021432,5.496673,11.38 2582\H,0,-0.653823,6.447337,13.55113\H,0,1.175653,10.179228,12.45615\H ,0,1.810291,9.212267,10.26768\H,0,5.279373,8.256048,4.811003\H,0,5.595 638,6.521811,5.01538\\Version=ES64L-G16RevA.03\HF=-1754.5483437\RMSD=3 .935e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 21 hours 1 minutes 31.1 seconds. Elapsed time: 0 days 5 hours 15 minutes 42.5 seconds. File lengths (MBytes): RWF= 4546 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 19:30:16 2023.