Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-44531.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= 44533. 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 13-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97813 7.92644 6.67379 F -1.98886 10.81939 2.82167 F 2.36816 9.3755 -0.05439 O 1.08442 8.41827 4.47043 N 1.12577 11.19775 5.08911 N 2.14373 10.91868 5.93478 N 2.70143 12.62394 4.56643 N -0.49244 7.38149 6.49 N 3.76947 4.25467 11.98987 C 3.06035 11.79718 5.58271 C 1.47945 12.21371 4.28423 C -0.10178 10.42796 5.11608 C -0.05505 9.19134 4.17992 C -1.35127 8.3394 4.37401 C -1.36923 7.11813 3.44404 C -1.47848 7.87964 5.80346 C -2.1939 7.22858 8.03422 C -0.8746 7.01263 7.7655 C 2.98546 4.72242 11.27844 C 0.12097 6.42966 8.68222 C -0.11446 6.37125 10.06016 C 0.81825 5.80994 10.9141 C 2.01389 5.30171 10.39712 C 2.26436 5.36165 9.02362 C 1.32239 5.92213 8.17788 C 0.07007 9.64927 2.7302 C 1.17924 9.29463 1.96654 C 1.28384 9.73396 0.65868 C 0.3212 10.52451 0.05804 C -0.79061 10.88555 0.80843 C -0.89253 10.44572 2.11477 H 4.01914 11.84862 6.07948 H 0.82387 12.61918 3.52725 H 0.91212 7.97286 5.32312 H -2.20768 8.97504 4.14085 H -2.74417 7.00276 8.93483 H -1.02753 6.78203 10.47531 H 0.62894 5.77078 11.98035 H 3.19159 4.9674 8.62441 H 1.51109 5.96322 7.11241 H 1.95413 8.67705 2.3993 H 0.44164 10.84695 -0.96892 H -1.57896 11.50257 0.39447 H -0.92982 11.08097 4.84172 H -0.23976 10.10471 6.1471 H -0.48725 6.49917 3.61692 H -2.26034 6.51449 3.62747 H -1.37748 7.42814 2.3978 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926437 6.673793 2 9 0 -1.988856 10.819391 2.821667 3 9 0 2.368161 9.375500 -0.054385 4 8 0 1.084416 8.418270 4.470434 5 7 0 1.125774 11.197751 5.089112 6 7 0 2.143730 10.918684 5.934782 7 7 0 2.701431 12.623938 4.566425 8 7 0 -0.492437 7.381492 6.490001 9 7 0 3.769473 4.254674 11.989872 10 6 0 3.060353 11.797181 5.582714 11 6 0 1.479447 12.213714 4.284230 12 6 0 -0.101784 10.427958 5.116085 13 6 0 -0.055052 9.191341 4.179922 14 6 0 -1.351271 8.339405 4.374015 15 6 0 -1.369230 7.118132 3.444035 16 6 0 -1.478483 7.879635 5.803457 17 6 0 -2.193901 7.228575 8.034224 18 6 0 -0.874597 7.012627 7.765499 19 6 0 2.985458 4.722422 11.278440 20 6 0 0.120966 6.429658 8.682222 21 6 0 -0.114463 6.371247 10.060156 22 6 0 0.818252 5.809942 10.914100 23 6 0 2.013893 5.301713 10.397124 24 6 0 2.264364 5.361649 9.023622 25 6 0 1.322389 5.922132 8.177876 26 6 0 0.070071 9.649267 2.730203 27 6 0 1.179242 9.294628 1.966536 28 6 0 1.283838 9.733959 0.658683 29 6 0 0.321198 10.524514 0.058042 30 6 0 -0.790605 10.885545 0.808426 31 6 0 -0.892532 10.445718 2.114775 32 1 0 4.019143 11.848617 6.079482 33 1 0 0.823869 12.619178 3.527247 34 1 0 0.912123 7.972860 5.323124 35 1 0 -2.207684 8.975042 4.140846 36 1 0 -2.744170 7.002764 8.934831 37 1 0 -1.027526 6.782029 10.475306 38 1 0 0.628935 5.770775 11.980353 39 1 0 3.191586 4.967399 8.624407 40 1 0 1.511092 5.963215 7.112414 41 1 0 1.954126 8.677053 2.399301 42 1 0 0.441639 10.846948 -0.968920 43 1 0 -1.578959 11.502570 0.394468 44 1 0 -0.929820 11.080969 4.841718 45 1 0 -0.239764 10.104707 6.147101 46 1 0 -0.487248 6.499168 3.616924 47 1 0 -2.260342 6.514485 3.627470 48 1 0 -1.377476 7.428135 2.397801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917999 0.000000 3 F 8.714985 5.416650 0.000000 4 O 4.647683 4.234243 4.799821 0.000000 5 N 5.482219 3.871096 5.596399 2.847804 0.000000 6 N 5.977718 5.174902 6.188853 3.085212 1.352505 7 N 7.665827 5.319715 5.658207 4.506839 2.188585 8 N 2.551353 5.245483 7.415395 2.764059 4.375492 9 N 9.341984 12.661352 13.162472 9.004833 10.139820 10 C 7.255092 5.837291 6.174184 4.069218 2.084600 11 C 6.630289 4.014020 5.260119 3.820486 1.343540 12 C 4.117938 2.996434 5.825981 2.421318 1.449209 13 C 4.045213 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875236 2.438870 3.849319 15 C 3.697735 3.804024 5.594886 2.960445 5.057135 16 C 1.734535 4.218260 7.165793 2.938627 4.278123 17 C 1.718370 6.332989 9.531385 4.986315 5.953846 18 C 2.540022 6.338336 8.789154 4.083016 5.355352 19 C 8.187359 11.551357 12.266422 7.976352 9.148557 20 C 3.984786 7.620184 9.489793 4.756256 6.054320 21 C 4.699643 8.700291 10.839414 6.072282 7.038793 22 C 6.072253 9.922797 11.637142 6.956655 7.940626 23 C 6.758154 10.190894 11.222980 6.760363 7.982920 24 C 6.291546 9.291990 9.926328 5.609521 7.129996 25 C 4.977344 7.977247 8.988299 4.475764 6.116476 26 C 5.273667 2.369965 3.620787 2.360647 3.012767 27 C 6.427592 3.618425 2.346101 2.654525 3.657214 28 C 7.590325 4.070281 1.346371 4.037357 4.668659 29 C 7.836052 3.613990 2.350092 4.948532 5.139286 30 C 6.924168 2.343784 3.605895 4.797234 4.700452 31 C 5.610805 1.356928 4.059894 3.683476 3.672301 32 H 8.043538 6.911492 6.816625 4.792592 3.126667 33 H 6.810121 3.412990 5.072906 4.313365 2.133313 34 H 4.118315 4.772390 5.745002 0.977320 3.240421 35 H 2.847627 2.278101 6.220827 3.355078 4.117230 36 H 2.453610 7.246235 10.609986 6.049179 6.882146 37 H 4.423349 8.706471 11.363590 6.572372 7.290157 38 H 6.768852 10.780672 12.682818 7.975937 8.785677 39 H 7.115207 9.734196 9.768870 5.796910 7.455413 40 H 4.919322 7.364957 7.983813 3.631722 5.625174 41 H 6.569767 4.507229 2.584536 2.261185 3.778249 42 H 8.867652 4.502956 2.590950 5.991512 6.106624 43 H 7.360457 2.554612 4.506179 5.763677 5.426618 44 H 4.183675 2.295776 6.144683 3.359310 2.073719 45 H 3.538489 3.824736 6.766938 2.721899 2.044206 46 H 4.193570 4.642369 5.468561 2.623273 5.181299 47 H 3.433498 4.388079 6.569970 3.939847 5.961137 48 H 4.592875 3.471896 4.882135 3.367059 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446276 6.433054 0.000000 9 N 9.149655 11.238010 7.628201 0.000000 10 C 1.317538 1.358380 5.739669 9.921892 0.000000 11 C 2.200613 1.319531 5.666050 11.312270 2.087780 12 C 2.439961 3.603119 3.364701 10.017236 3.477301 13 C 3.301195 4.419310 2.967040 9.999650 4.296973 14 C 4.615594 5.900732 2.476407 10.045314 5.734073 15 C 5.743597 6.938583 3.180571 10.374825 6.788862 16 C 4.730063 6.442852 1.300683 8.885557 5.999744 17 C 6.069564 8.068448 2.302822 7.749391 7.381683 18 C 5.264894 7.383012 1.381667 6.857042 6.568131 19 C 8.225378 10.371392 6.488109 1.157412 9.082903 20 C 5.638382 7.871956 2.467404 5.383559 6.859829 21 C 6.541967 8.786722 3.729540 4.825831 7.718012 22 C 7.256014 9.501046 4.874457 3.505118 8.324525 23 C 7.174937 9.385347 5.086529 2.591370 8.152590 24 C 6.358940 8.532202 4.254286 3.505622 7.340948 25 C 5.538195 7.736830 2.876151 4.827002 6.653690 26 C 4.022537 4.375435 4.426658 11.337049 4.657482 27 C 4.394857 4.490077 5.188096 11.514239 4.783105 28 C 5.475419 5.062805 6.534028 12.829528 5.626631 29 C 6.165474 5.513493 7.204907 13.912946 6.296400 30 C 5.906856 5.416538 6.681885 13.776338 6.201192 31 C 4.902554 4.865367 5.356506 12.553121 5.429397 32 H 2.098306 2.151007 6.362239 9.626163 1.081065 33 H 3.229541 2.145962 6.159864 12.257958 3.146821 34 H 3.250978 5.040510 1.919403 8.150760 4.394054 35 H 5.092225 6.131474 3.316625 10.936887 6.147818 36 H 6.944515 8.962987 3.345285 7.701482 8.241093 37 H 6.912679 9.107574 4.065505 5.629621 8.111717 38 H 8.083594 10.306668 5.830596 3.487353 9.119164 39 H 6.614369 8.679289 4.894442 3.488307 7.477636 40 H 5.132613 7.229398 2.532397 5.639946 6.226986 41 H 4.190523 4.564295 4.939431 10.715968 4.592718 42 H 7.110792 6.237339 8.277523 14.915188 7.119306 43 H 6.700330 6.081483 7.437697 14.683021 6.966198 44 H 3.266165 3.955063 4.073607 10.944303 4.121106 45 H 2.527584 4.182785 2.756324 9.188843 3.751503 46 H 5.641510 6.970081 3.005511 9.657313 6.672237 47 H 6.642026 7.926301 3.474374 10.554392 7.748526 48 H 6.090407 6.952466 4.187072 11.338861 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551711 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535152 0.000000 16 C 5.462750 2.976866 2.526380 1.506943 2.481672 17 C 7.239306 4.809214 4.825222 3.916771 4.664988 18 C 6.686708 4.391027 4.274905 3.672836 4.350959 19 C 10.358885 8.947560 8.922158 8.919690 9.277965 20 C 7.392098 5.362215 5.284750 4.937131 5.489379 21 C 8.368769 6.395381 6.521780 6.142926 6.775348 22 C 9.241247 7.469238 7.585886 7.340145 7.892928 23 C 9.242774 7.657927 7.619930 7.538550 7.942943 24 C 8.368317 6.821656 6.596034 6.599901 6.886220 25 C 7.400618 5.630746 5.344970 5.240327 5.575346 26 C 3.313266 2.515617 1.525463 2.537335 2.997964 27 C 3.739370 3.584009 2.536381 3.621036 3.662629 28 C 4.396821 4.719112 3.806072 4.763641 4.651828 29 C 4.696339 5.076617 4.348426 5.118542 5.091752 30 C 4.358713 4.386318 3.844262 4.417081 4.634074 31 C 3.668600 3.103781 2.557277 3.122685 3.614831 32 H 3.131498 4.464129 5.221926 6.638112 7.639217 33 H 1.080373 2.860539 3.598410 4.874906 5.922678 34 H 4.402954 2.664278 1.930553 2.481555 3.076704 35 H 4.909632 2.738041 2.163825 1.091717 2.153292 36 H 8.162171 5.770353 5.884759 4.952557 5.661502 37 H 8.609154 6.547599 6.810459 6.305235 7.047588 38 H 10.072991 8.327153 8.544872 8.268945 8.869992 39 H 8.618448 7.278208 6.937996 7.076285 7.229312 40 H 6.860639 5.149818 4.633909 4.619332 4.804903 41 H 4.035622 3.830581 2.733478 3.865120 3.816595 42 H 5.526362 6.123573 5.431235 6.168408 6.054543 43 H 4.998982 5.062658 4.689748 5.088639 5.344824 44 H 2.720013 1.089653 2.184923 2.812924 4.225006 45 H 3.297557 1.089277 2.176729 2.737804 4.183526 46 H 6.080232 4.222731 2.784162 2.169377 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244455 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431465 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533136 1.473560 4.226147 0.000000 21 C 4.717549 3.027123 2.500924 3.716497 1.399121 22 C 5.973047 4.402189 3.771721 2.451984 2.418995 23 C 6.320138 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763200 2.452099 2.418957 25 C 4.161078 3.753895 2.487163 3.717338 1.398344 26 C 3.869691 6.254435 5.761812 10.288131 6.767200 27 C 4.877261 7.243170 6.561536 10.529912 7.377563 28 C 6.126796 8.530546 7.910204 11.865507 8.754876 29 C 6.576019 8.989350 8.553839 12.909682 9.549053 30 C 5.870179 8.219174 7.962877 12.722576 9.092995 31 C 4.531500 6.861738 6.611892 11.479010 7.764488 32 H 6.786229 7.985469 7.083653 8.881460 7.164856 33 H 5.739793 7.647116 7.230559 11.274405 8.085666 34 H 2.440166 4.189440 3.174840 7.094354 3.780336 35 H 2.120360 4.267169 4.332009 9.797895 5.703130 36 H 3.489465 1.079296 2.205162 6.597052 2.932792 37 H 4.820194 2.742028 2.723897 4.581599 2.158321 38 H 6.858757 5.066115 4.644114 2.673000 3.401445 39 H 6.184531 5.870665 4.631903 2.673274 3.401507 40 H 3.784652 4.022169 2.686875 4.590108 2.148096 41 H 4.899690 7.145388 6.290315 9.774552 6.919997 42 H 7.639169 10.054616 9.629360 13.927622 10.618843 43 H 6.510984 8.775594 8.659550 13.611214 9.864636 44 H 3.387405 5.160517 5.010285 9.858596 6.122770 45 H 2.569720 3.956263 3.547278 8.105658 4.479168 46 H 2.769325 4.791371 4.198137 8.597403 5.102156 47 H 2.685118 4.464731 4.392234 9.448135 5.588232 48 H 3.436939 5.698740 5.407191 10.257769 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784333 2.422006 1.397439 0.000000 25 C 2.410234 2.784540 2.405859 1.384465 0.000000 26 C 8.031667 9.070632 9.025594 7.925006 6.718406 27 C 8.702098 9.608967 9.365619 8.151581 7.069297 28 C 10.082201 10.990371 10.724505 9.489506 8.430289 29 C 10.838898 11.846022 11.706386 10.526761 9.387013 30 C 10.316519 11.422557 11.444978 10.360295 9.132853 31 C 8.963023 10.091844 10.173760 9.140346 7.882252 32 H 7.933098 8.371668 8.094752 7.336754 6.840977 33 H 9.088235 10.046458 10.107258 9.217206 8.168678 34 H 5.104754 5.995502 5.839041 4.726591 3.538843 35 H 6.797025 8.065427 8.393812 7.543031 6.170842 36 H 2.929254 4.246314 5.260327 5.271295 4.275237 37 H 1.083871 2.131757 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083765 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263444 9.056066 8.681110 7.414161 6.432776 42 H 11.915606 12.911988 12.743962 11.543904 10.425613 43 H 11.040867 12.198987 12.304972 11.266958 10.007025 44 H 7.076608 8.228809 8.539776 7.771857 6.543393 45 H 5.409845 6.502975 6.797824 6.086183 4.904926 46 H 6.455275 7.445008 7.325348 6.172334 4.940652 47 H 6.782681 7.941606 8.097414 7.135857 5.821773 48 H 7.837340 8.942434 8.944955 7.838040 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383630 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784337 2.377370 1.389074 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612862 6.429520 7.189283 7.200362 33 H 3.166048 3.689816 4.094474 4.083587 3.606106 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989202 5.046325 4.094284 36 H 7.308990 8.318830 9.600984 10.029785 9.215794 37 H 8.331410 9.142327 10.508205 11.150993 10.504454 38 H 10.045910 10.630000 12.013157 12.838779 12.368829 39 H 8.148950 8.191562 9.476938 10.606756 10.581675 40 H 5.904853 6.139096 7.478021 8.484425 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083320 44 H 2.740082 3.988211 4.920620 4.975766 4.040423 45 H 3.461014 4.488533 5.708025 6.129238 5.423521 46 H 3.319639 3.649050 4.727770 5.433474 5.217278 47 H 4.007839 4.724260 5.633819 5.956971 5.404933 48 H 2.671949 3.194776 3.927333 4.236452 3.850223 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024654 4.982091 0.000000 35 H 2.827981 7.126648 4.779806 3.483582 0.000000 36 H 7.861022 8.796460 8.574204 5.230104 5.211525 37 H 9.129037 8.394191 9.261506 5.632521 6.806428 38 H 11.022685 9.124360 10.880883 7.017697 8.931495 39 H 9.437548 7.383269 9.494043 5.012706 8.081809 40 H 7.130683 6.480372 7.591281 2.756628 5.632993 41 H 3.363420 5.278906 4.253245 3.182829 4.521332 42 H 3.383810 7.967550 4.847929 6.933365 6.052491 43 H 2.132504 7.986105 4.103011 6.554082 4.562789 44 H 2.800206 5.158835 2.677563 3.644838 2.561071 45 H 4.099030 4.602617 3.783849 2.559405 3.028847 46 H 4.242165 7.415413 6.259520 2.653512 3.060122 47 H 4.428741 8.596351 6.840298 3.881576 2.514094 48 H 3.069378 7.887898 5.750521 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317036 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814943 10.099462 7.351516 5.456613 42 H 11.091051 12.233247 13.909935 11.582885 9.502765 43 H 9.723362 11.144994 13.113390 11.541164 9.239246 44 H 6.056170 7.087154 9.032607 8.286764 6.107824 45 H 4.864724 5.513086 7.318773 6.656060 4.598835 46 H 5.798917 6.885442 8.468965 6.399611 4.061903 47 H 5.351690 6.963065 8.869706 7.555552 5.164538 48 H 6.691902 8.110857 9.929644 8.105688 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974879 4.514107 0.000000 45 H 4.571362 7.187001 6.069617 1.770110 0.000000 46 H 3.490859 6.387174 6.050627 4.763286 4.411684 47 H 4.893551 6.870061 5.983108 4.908917 4.829179 48 H 3.558001 5.131498 4.544773 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654894 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4499760667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 48. 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= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.84D-07 NBFU= 1059 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2415 1734. Error on total polarization charges = 0.02287 SCF Done: E(RCAM-B3LYP) = -1795.21477931 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0029 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= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12278941D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2415 1734. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 2 New state 5 was old state 8 New state 6 was old state 15 New state 7 was old state 17 New state 8 was old state 4 New state 9 was old state 19 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 10 New state 10 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 166 NMult 160 NNew 6 Iteration 10 Dimension 168 NMult 166 NNew 2 *********************************************************************** 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 -1.8965 1.0614 -1.4936 6.9541 0.7681 2 -0.0909 -0.1556 0.6564 0.4633 0.0557 3 0.1487 -0.6352 1.1426 1.7312 0.2215 4 -0.1220 -0.0328 -0.0079 0.0160 0.0021 5 0.0990 0.1267 -0.3703 0.1629 0.0230 6 0.0984 -0.0748 -0.2601 0.0830 0.0118 7 0.7674 -0.4812 0.2663 0.8913 0.1283 8 0.6845 -0.0641 -1.2097 1.9361 0.2830 9 0.0469 -0.1011 0.3900 0.1645 0.0243 10 -0.3974 -0.0456 0.3489 0.2817 0.0429 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3141 -0.1753 0.2469 0.1904 0.7661 2 0.0168 0.0281 -0.1180 0.0150 0.0555 3 -0.0273 0.1224 -0.2211 0.0646 0.2245 4 0.0248 0.0058 0.0025 0.0007 0.0023 5 -0.0210 -0.0273 0.0781 0.0073 0.0230 6 -0.0220 0.0133 0.0544 0.0036 0.0113 7 -0.1661 0.1045 -0.0575 0.0418 0.1291 8 -0.1502 0.0153 0.2668 0.0940 0.2858 9 -0.0103 0.0225 -0.0860 0.0080 0.0240 10 0.0906 0.0108 -0.0798 0.0147 0.0429 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8295 5.0297 -3.7643 2 -1.9947 -0.1010 -0.3402 3 -4.9345 -1.2300 0.1224 4 -0.3142 -0.6925 -0.7943 5 0.8930 -0.0644 -0.4413 6 0.0914 -0.6791 0.2126 7 -2.6595 -3.2490 1.8048 8 2.8630 -3.4841 1.8681 9 -1.5947 -0.2804 0.1105 10 -0.8609 1.7248 -1.4172 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0502 -4.2511 8.3234 3.5343 5.6845 -0.0120 2 -0.0990 0.8438 -3.4286 0.2928 0.1214 -1.1697 3 -1.0282 3.6719 -3.6924 0.0391 -0.4944 -2.2090 4 -0.5060 -0.2424 -1.1076 0.9256 -0.2365 1.0634 5 -0.0928 -0.8248 2.2018 -0.4620 -0.1816 0.8253 6 -0.0340 0.3859 1.9892 -0.2529 -0.3194 0.7007 7 -0.7116 2.4470 -1.5045 -1.6119 -3.0815 1.0701 8 -0.0310 0.1785 8.5613 -1.7697 -2.0855 3.5062 9 -0.0828 0.5953 -0.9739 -0.3298 -0.0328 -1.5018 10 0.1592 0.6856 -2.5207 1.1013 1.2649 -1.1441 <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 1 123.6870 53.9090 -91.4032 28.7309 89.69 2 -1.2813 42.2510 -26.0658 4.9680 89.12 3 -231.6631 325.4905 -251.7565 -52.6430 91.90 4 -4.2376 25.9542 -72.2310 -16.8381 119.44 5 -123.3092 -57.6228 8.8420 -57.3633 127.15 6 -11.5311 13.0629 0.2555 0.5958 89.28 7 -46.8251 110.3057 -69.3734 -1.9643 90.11 8 7.7582 22.7369 18.0025 16.1659 89.42 9 21.1682 -9.6975 -9.7097 0.5870 89.78 10 46.7136 29.9075 89.7400 55.4537 79.32 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 7818.0619 -3775.3778 -3975.8956 22.2628 2 -128.2484 -11.1121 157.9131 6.1842 3 518.8020 -552.4526 -98.8905 -44.1804 4 -27.1054 -16.0696 -4.4374 -15.8708 5 -62.5132 5.7682 -115.5371 -57.4273 6 -6.3636 -35.9448 39.1041 -1.0681 7 1443.2237 -1105.4925 -339.8774 -0.7154 8 -1385.7755 -157.9252 1598.1248 18.1414 9 52.8483 -20.0410 -30.4678 0.7798 10 -241.9478 55.6337 349.6723 54.4527 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5958 -0.1860 -0.3688 1.1506 0.7671 2 -0.0015 -0.0044 -0.0775 0.0834 0.0556 3 -0.0041 -0.0778 -0.2527 0.3345 0.2230 4 -0.0030 -0.0002 -0.0000 0.0032 0.0022 5 -0.0021 -0.0035 -0.0289 0.0345 0.0230 6 -0.0022 -0.0010 -0.0142 0.0173 0.0115 7 -0.1274 -0.0503 -0.0153 0.1930 0.1287 8 -0.1028 -0.0010 -0.3228 0.4266 0.2844 9 -0.0005 -0.0023 -0.0335 0.0363 0.0242 10 -0.0360 -0.0005 -0.0279 0.0644 0.0429 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5081 eV 275.02 nm f=0.7681 =0.000 113 -> 114 0.68541 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04910919 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 4.9046 eV 252.79 nm f=0.0557 =0.000 109 -> 114 0.49317 113 -> 115 0.36484 113 -> 116 -0.17441 113 -> 117 0.12606 113 -> 118 -0.16840 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2232 eV 237.37 nm f=0.2215 =0.000 109 -> 114 -0.21869 110 -> 120 -0.11249 112 -> 115 -0.13109 112 -> 116 -0.30945 113 -> 115 0.44000 113 -> 117 -0.12982 113 -> 118 0.20972 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2677 eV 235.37 nm f=0.0021 =0.000 109 -> 114 -0.13801 110 -> 120 0.20239 112 -> 115 0.22294 112 -> 116 0.45179 113 -> 115 0.25971 113 -> 116 -0.12272 113 -> 118 0.15406 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7551 eV 215.43 nm f=0.0230 =0.000 103 -> 115 0.11853 107 -> 114 0.32979 107 -> 115 0.41839 107 -> 117 -0.11379 107 -> 118 0.20442 112 -> 114 0.10138 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8184 eV 213.09 nm f=0.0118 =0.000 113 -> 118 -0.26097 113 -> 119 -0.20367 113 -> 122 0.16804 113 -> 124 0.30406 113 -> 125 -0.22238 113 -> 126 -0.10653 113 -> 128 0.13052 113 -> 131 0.19331 113 -> 137 -0.11279 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8762 eV 210.99 nm f=0.1283 =0.000 104 -> 115 0.15491 108 -> 114 0.44383 109 -> 114 -0.19770 110 -> 114 0.13533 111 -> 114 0.18985 112 -> 114 -0.14731 113 -> 117 0.18029 113 -> 118 -0.17472 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9665 eV 207.80 nm f=0.2830 =0.000 107 -> 115 -0.10115 108 -> 114 -0.26760 109 -> 114 -0.30365 113 -> 115 0.11008 113 -> 116 -0.13998 113 -> 117 0.35918 113 -> 118 -0.21536 113 -> 119 0.14195 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0382 eV 205.33 nm f=0.0243 =0.000 110 -> 115 0.19644 110 -> 116 0.39017 112 -> 115 -0.10436 112 -> 120 -0.38602 112 -> 121 -0.15213 112 -> 122 0.12519 112 -> 123 0.10152 112 -> 124 -0.11025 113 -> 116 0.10841 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2205 eV 199.31 nm f=0.0429 =0.000 113 -> 116 0.13495 113 -> 117 0.39266 113 -> 118 0.33978 113 -> 121 -0.19992 113 -> 128 0.11017 113 -> 131 0.16907 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97168 -24.78245 -24.77640 -19.20318 -14.48421 Alpha occ. eigenvalues -- -14.42124 -14.40910 -14.40225 -14.38976 -10.34807 Alpha occ. eigenvalues -- -10.34511 -10.34013 -10.33423 -10.32089 -10.30515 Alpha occ. eigenvalues -- -10.30476 -10.30152 -10.30123 -10.29997 -10.29077 Alpha occ. eigenvalues -- -10.28807 -10.28409 -10.28199 -10.27819 -10.27783 Alpha occ. eigenvalues -- -10.27292 -10.27104 -10.26998 -10.26813 -10.26751 Alpha occ. eigenvalues -- -10.24215 -8.06005 -6.02378 -6.01990 -6.01722 Alpha occ. eigenvalues -- -1.32804 -1.32362 -1.18026 -1.13135 -1.07646 Alpha occ. eigenvalues -- -1.01140 -1.00169 -0.97617 -0.97562 -0.94008 Alpha occ. eigenvalues -- -0.91897 -0.90297 -0.89359 -0.87008 -0.85785 Alpha occ. eigenvalues -- -0.85021 -0.83288 -0.82125 -0.76381 -0.74817 Alpha occ. eigenvalues -- -0.73243 -0.72333 -0.71484 -0.71445 -0.69377 Alpha occ. eigenvalues -- -0.68231 -0.67498 -0.64726 -0.64569 -0.63066 Alpha occ. eigenvalues -- -0.62457 -0.62131 -0.60662 -0.60075 -0.58424 Alpha occ. eigenvalues -- -0.57320 -0.56840 -0.56116 -0.55748 -0.55224 Alpha occ. eigenvalues -- -0.54256 -0.53863 -0.52943 -0.52652 -0.52329 Alpha occ. eigenvalues -- -0.51442 -0.51332 -0.51105 -0.50559 -0.50164 Alpha occ. eigenvalues -- -0.49581 -0.48617 -0.48207 -0.47858 -0.46980 Alpha occ. eigenvalues -- -0.46098 -0.45859 -0.45349 -0.44725 -0.44394 Alpha occ. eigenvalues -- -0.43916 -0.43644 -0.43159 -0.42519 -0.41709 Alpha occ. eigenvalues -- -0.41447 -0.41302 -0.37713 -0.36630 -0.36533 Alpha occ. eigenvalues -- -0.36237 -0.35834 -0.35359 -0.33724 -0.33358 Alpha occ. eigenvalues -- -0.33229 -0.31237 -0.29344 Alpha virt. eigenvalues -- -0.03661 -0.00302 0.00488 0.01131 0.01473 Alpha virt. eigenvalues -- 0.01887 0.02297 0.02308 0.02762 0.02921 Alpha virt. eigenvalues -- 0.02987 0.03676 0.03882 0.04524 0.04586 Alpha virt. eigenvalues -- 0.04721 0.04877 0.05173 0.05746 0.05977 Alpha virt. eigenvalues -- 0.06257 0.06444 0.06543 0.06852 0.07306 Alpha virt. eigenvalues -- 0.07494 0.07580 0.07817 0.08176 0.08723 Alpha virt. eigenvalues -- 0.08898 0.09143 0.09551 0.09926 0.10170 Alpha virt. eigenvalues -- 0.10327 0.10742 0.10875 0.11279 0.11678 Alpha virt. eigenvalues -- 0.11965 0.12195 0.12478 0.12578 0.12830 Alpha virt. eigenvalues -- 0.12953 0.13222 0.13317 0.13665 0.13987 Alpha virt. eigenvalues -- 0.14276 0.14447 0.14495 0.14584 0.14693 Alpha virt. eigenvalues -- 0.14902 0.15078 0.15221 0.15577 0.15653 Alpha virt. eigenvalues -- 0.15837 0.16081 0.16264 0.16703 0.16768 Alpha virt. eigenvalues -- 0.16980 0.17138 0.17270 0.17299 0.17679 Alpha virt. eigenvalues -- 0.18039 0.18285 0.18552 0.18651 0.18760 Alpha virt. eigenvalues -- 0.18968 0.19194 0.19539 0.19791 0.20088 Alpha virt. eigenvalues -- 0.20291 0.20443 0.20655 0.20972 0.20989 Alpha virt. eigenvalues -- 0.21203 0.21647 0.21746 0.22049 0.22296 Alpha virt. eigenvalues -- 0.22689 0.22780 0.23070 0.23341 0.23489 Alpha virt. eigenvalues -- 0.23614 0.23883 0.24148 0.24410 0.24722 Alpha virt. eigenvalues -- 0.24875 0.25022 0.25388 0.25816 0.26010 Alpha virt. eigenvalues -- 0.26180 0.26319 0.26420 0.26780 0.27015 Alpha virt. eigenvalues -- 0.27490 0.27583 0.27716 0.27834 0.28259 Alpha virt. eigenvalues -- 0.28347 0.28571 0.28854 0.29217 0.29363 Alpha virt. eigenvalues -- 0.29516 0.29608 0.29971 0.30104 0.30322 Alpha virt. eigenvalues -- 0.30451 0.30708 0.30782 0.30973 0.31227 Alpha virt. eigenvalues -- 0.31391 0.31809 0.31828 0.32054 0.32386 Alpha virt. eigenvalues -- 0.32598 0.32722 0.32978 0.33205 0.33504 Alpha virt. eigenvalues -- 0.33700 0.33897 0.34250 0.34586 0.34813 Alpha virt. eigenvalues -- 0.34944 0.35391 0.35807 0.35981 0.36060 Alpha virt. eigenvalues -- 0.36768 0.36979 0.36996 0.37171 0.37598 Alpha virt. eigenvalues -- 0.37672 0.37895 0.38212 0.38749 0.38920 Alpha virt. eigenvalues -- 0.39447 0.39559 0.39762 0.40225 0.40510 Alpha virt. eigenvalues -- 0.40727 0.41617 0.41709 0.42047 0.42223 Alpha virt. eigenvalues -- 0.42802 0.42974 0.43134 0.43891 0.44260 Alpha virt. eigenvalues -- 0.44416 0.44886 0.45138 0.45187 0.45492 Alpha virt. eigenvalues -- 0.45807 0.45944 0.46035 0.46790 0.47056 Alpha virt. eigenvalues -- 0.47240 0.47503 0.48436 0.48765 0.48950 Alpha virt. eigenvalues -- 0.49226 0.49556 0.49784 0.50258 0.50535 Alpha virt. eigenvalues -- 0.50721 0.51287 0.51346 0.51582 0.51915 Alpha virt. eigenvalues -- 0.52224 0.52354 0.52977 0.53239 0.53803 Alpha virt. eigenvalues -- 0.53851 0.54084 0.54376 0.54857 0.55427 Alpha virt. eigenvalues -- 0.55569 0.55909 0.56136 0.56493 0.56841 Alpha virt. eigenvalues -- 0.57569 0.58107 0.58390 0.58666 0.59018 Alpha virt. eigenvalues -- 0.59740 0.59801 0.60315 0.60678 0.60780 Alpha virt. eigenvalues -- 0.61096 0.61493 0.62417 0.62500 0.62677 Alpha virt. eigenvalues -- 0.63109 0.63785 0.64063 0.64209 0.64298 Alpha virt. eigenvalues -- 0.64676 0.65230 0.65271 0.65768 0.66243 Alpha virt. eigenvalues -- 0.66672 0.66762 0.67267 0.67761 0.67974 Alpha virt. eigenvalues -- 0.68294 0.68485 0.68864 0.69360 0.69541 Alpha virt. eigenvalues -- 0.69879 0.70404 0.70434 0.71059 0.71218 Alpha virt. eigenvalues -- 0.71699 0.72079 0.72168 0.72263 0.72645 Alpha virt. eigenvalues -- 0.73091 0.73251 0.73818 0.74147 0.74344 Alpha virt. eigenvalues -- 0.74722 0.75263 0.75470 0.75807 0.76533 Alpha virt. eigenvalues -- 0.76665 0.77329 0.77626 0.77922 0.78269 Alpha virt. eigenvalues -- 0.78495 0.78731 0.78862 0.79106 0.79528 Alpha virt. eigenvalues -- 0.79826 0.80078 0.80500 0.80744 0.80934 Alpha virt. eigenvalues -- 0.81195 0.81534 0.82229 0.82349 0.82564 Alpha virt. eigenvalues -- 0.82709 0.83252 0.83571 0.83969 0.84165 Alpha virt. eigenvalues -- 0.84262 0.84878 0.85361 0.85561 0.86266 Alpha virt. eigenvalues -- 0.86480 0.86809 0.87034 0.87103 0.87682 Alpha virt. eigenvalues -- 0.87961 0.88127 0.88574 0.88900 0.88977 Alpha virt. eigenvalues -- 0.89775 0.90020 0.90388 0.90729 0.91446 Alpha virt. eigenvalues -- 0.91794 0.92070 0.92239 0.92604 0.92903 Alpha virt. eigenvalues -- 0.93530 0.93711 0.93916 0.94145 0.94467 Alpha virt. eigenvalues -- 0.94589 0.94845 0.95017 0.95522 0.95988 Alpha virt. eigenvalues -- 0.96348 0.96593 0.97352 0.97640 0.97891 Alpha virt. eigenvalues -- 0.98170 0.98506 0.98631 0.99333 0.99481 Alpha virt. eigenvalues -- 1.00001 1.00142 1.00498 1.00923 1.01078 Alpha virt. eigenvalues -- 1.01770 1.02122 1.02758 1.02819 1.03091 Alpha virt. eigenvalues -- 1.03651 1.04052 1.04362 1.04789 1.05007 Alpha virt. eigenvalues -- 1.05305 1.05567 1.06009 1.06578 1.07208 Alpha virt. eigenvalues -- 1.07649 1.07768 1.08047 1.08642 1.08986 Alpha virt. eigenvalues -- 1.09390 1.10098 1.10563 1.10790 1.11184 Alpha virt. eigenvalues -- 1.11435 1.12485 1.12648 1.13214 1.13605 Alpha virt. eigenvalues -- 1.14199 1.14804 1.15321 1.15459 1.16194 Alpha virt. eigenvalues -- 1.16221 1.16731 1.17015 1.17322 1.17724 Alpha virt. eigenvalues -- 1.18459 1.19622 1.20727 1.20990 1.21718 Alpha virt. eigenvalues -- 1.22153 1.22425 1.22732 1.23390 1.23754 Alpha virt. eigenvalues -- 1.24176 1.24656 1.25381 1.25478 1.26013 Alpha virt. eigenvalues -- 1.26334 1.26816 1.27704 1.28098 1.28718 Alpha virt. eigenvalues -- 1.29325 1.29903 1.30350 1.30922 1.31245 Alpha virt. eigenvalues -- 1.32003 1.32434 1.32900 1.33432 1.33951 Alpha virt. eigenvalues -- 1.35067 1.35322 1.35691 1.36467 1.36879 Alpha virt. eigenvalues -- 1.37649 1.38272 1.38863 1.39678 1.39824 Alpha virt. eigenvalues -- 1.40496 1.40971 1.41429 1.42154 1.42642 Alpha virt. eigenvalues -- 1.42911 1.44334 1.44679 1.45133 1.45742 Alpha virt. eigenvalues -- 1.46251 1.47143 1.47426 1.47966 1.48193 Alpha virt. eigenvalues -- 1.48644 1.49533 1.49730 1.49887 1.50086 Alpha virt. eigenvalues -- 1.51082 1.51521 1.51652 1.52403 1.53315 Alpha virt. eigenvalues -- 1.53835 1.54231 1.55044 1.55293 1.56232 Alpha virt. eigenvalues -- 1.56377 1.57534 1.57738 1.58054 1.58880 Alpha virt. eigenvalues -- 1.59172 1.59458 1.60496 1.61892 1.62634 Alpha virt. eigenvalues -- 1.63184 1.63357 1.63854 1.64324 1.65418 Alpha virt. eigenvalues -- 1.66431 1.66856 1.67412 1.68216 1.69722 Alpha virt. eigenvalues -- 1.70511 1.71464 1.72970 1.73425 1.73792 Alpha virt. eigenvalues -- 1.74410 1.74997 1.75639 1.77099 1.77621 Alpha virt. eigenvalues -- 1.77978 1.78868 1.79276 1.79972 1.80425 Alpha virt. eigenvalues -- 1.82261 1.83190 1.83707 1.84002 1.85620 Alpha virt. eigenvalues -- 1.85854 1.86218 1.86394 1.87846 1.88529 Alpha virt. eigenvalues -- 1.90073 1.90733 1.91485 1.92711 1.93542 Alpha virt. eigenvalues -- 1.93571 1.94390 1.95067 1.95581 1.96756 Alpha virt. eigenvalues -- 1.96861 1.97535 1.99493 2.00802 2.01972 Alpha virt. eigenvalues -- 2.02873 2.03407 2.04482 2.05700 2.06107 Alpha virt. eigenvalues -- 2.06396 2.07635 2.08322 2.08899 2.10053 Alpha virt. eigenvalues -- 2.10621 2.11128 2.12276 2.12756 2.13220 Alpha virt. eigenvalues -- 2.14518 2.15123 2.16224 2.16590 2.17167 Alpha virt. eigenvalues -- 2.17851 2.19076 2.20827 2.21599 2.22408 Alpha virt. eigenvalues -- 2.22997 2.24389 2.24702 2.25642 2.26383 Alpha virt. eigenvalues -- 2.28135 2.29835 2.31271 2.32190 2.33511 Alpha virt. eigenvalues -- 2.34269 2.35619 2.36742 2.36927 2.37785 Alpha virt. eigenvalues -- 2.39305 2.40662 2.41831 2.42904 2.43462 Alpha virt. eigenvalues -- 2.44752 2.45435 2.46643 2.47808 2.48119 Alpha virt. eigenvalues -- 2.49187 2.51474 2.51868 2.52553 2.54022 Alpha virt. eigenvalues -- 2.54594 2.55703 2.56621 2.57672 2.59302 Alpha virt. eigenvalues -- 2.59882 2.60755 2.61091 2.62174 2.62370 Alpha virt. eigenvalues -- 2.63861 2.65251 2.67173 2.67816 2.68773 Alpha virt. eigenvalues -- 2.70272 2.71566 2.72572 2.73265 2.74296 Alpha virt. eigenvalues -- 2.75261 2.76971 2.78063 2.80865 2.82348 Alpha virt. eigenvalues -- 2.83411 2.84402 2.86299 2.88787 2.89023 Alpha virt. eigenvalues -- 2.90228 2.91804 2.94719 2.94898 2.95100 Alpha virt. eigenvalues -- 2.95399 2.95733 2.96779 2.97676 2.98278 Alpha virt. eigenvalues -- 2.99501 2.99872 3.00253 3.01360 3.01836 Alpha virt. eigenvalues -- 3.02707 3.02817 3.03473 3.04264 3.04572 Alpha virt. eigenvalues -- 3.07368 3.07592 3.09547 3.09727 3.10966 Alpha virt. eigenvalues -- 3.13512 3.14031 3.15456 3.16067 3.17166 Alpha virt. eigenvalues -- 3.17549 3.18683 3.19896 3.20194 3.20829 Alpha virt. eigenvalues -- 3.21720 3.22387 3.23612 3.24599 3.24933 Alpha virt. eigenvalues -- 3.25264 3.26282 3.27763 3.29324 3.30020 Alpha virt. eigenvalues -- 3.30927 3.32050 3.33388 3.33833 3.34772 Alpha virt. eigenvalues -- 3.35727 3.36093 3.36414 3.37714 3.37990 Alpha virt. eigenvalues -- 3.39368 3.39502 3.40308 3.41531 3.42204 Alpha virt. eigenvalues -- 3.42589 3.43094 3.43499 3.44661 3.46098 Alpha virt. eigenvalues -- 3.46303 3.46601 3.47180 3.47905 3.48109 Alpha virt. eigenvalues -- 3.48871 3.49223 3.49936 3.50621 3.51040 Alpha virt. eigenvalues -- 3.51323 3.52021 3.52461 3.53510 3.54180 Alpha virt. eigenvalues -- 3.54471 3.54712 3.55453 3.55870 3.56403 Alpha virt. eigenvalues -- 3.57158 3.58348 3.58862 3.59366 3.60272 Alpha virt. eigenvalues -- 3.60562 3.61620 3.62599 3.62992 3.63919 Alpha virt. eigenvalues -- 3.64429 3.64918 3.65798 3.65988 3.66387 Alpha virt. eigenvalues -- 3.67427 3.67628 3.67824 3.68643 3.68918 Alpha virt. eigenvalues -- 3.69962 3.70162 3.70902 3.71590 3.72197 Alpha virt. eigenvalues -- 3.72361 3.72735 3.73269 3.74078 3.74487 Alpha virt. eigenvalues -- 3.75282 3.75817 3.76322 3.76683 3.77521 Alpha virt. eigenvalues -- 3.78384 3.78623 3.78987 3.79299 3.80939 Alpha virt. eigenvalues -- 3.81105 3.82397 3.83452 3.83981 3.84779 Alpha virt. eigenvalues -- 3.84848 3.85522 3.85901 3.86749 3.87753 Alpha virt. eigenvalues -- 3.88723 3.90050 3.90736 3.90856 3.92105 Alpha virt. eigenvalues -- 3.92954 3.93877 3.94543 3.94867 3.95348 Alpha virt. eigenvalues -- 3.96212 3.96717 3.98079 3.99040 3.99467 Alpha virt. eigenvalues -- 4.00172 4.01714 4.04241 4.04640 4.04775 Alpha virt. eigenvalues -- 4.07122 4.08187 4.08318 4.09179 4.10706 Alpha virt. eigenvalues -- 4.11938 4.12630 4.13667 4.13822 4.14356 Alpha virt. eigenvalues -- 4.14891 4.15465 4.16383 4.17558 4.18901 Alpha virt. eigenvalues -- 4.19963 4.20407 4.22639 4.23680 4.23997 Alpha virt. eigenvalues -- 4.25661 4.27176 4.27366 4.28888 4.30489 Alpha virt. eigenvalues -- 4.32455 4.32892 4.36532 4.38882 4.40229 Alpha virt. eigenvalues -- 4.43880 4.47075 4.49185 4.51535 4.58203 Alpha virt. eigenvalues -- 4.58878 4.59703 4.61934 4.64281 4.66607 Alpha virt. eigenvalues -- 4.71281 4.75675 4.76626 4.82191 4.86890 Alpha virt. eigenvalues -- 4.88370 4.89394 4.89788 4.91761 4.93510 Alpha virt. eigenvalues -- 4.97156 5.03162 5.06247 5.08800 5.11006 Alpha virt. eigenvalues -- 5.12458 5.13411 5.15198 5.17126 5.18062 Alpha virt. eigenvalues -- 5.18933 5.20013 5.22011 5.24474 5.25878 Alpha virt. eigenvalues -- 5.28449 5.30401 5.33560 5.36464 5.37608 Alpha virt. eigenvalues -- 5.39263 5.42629 5.44358 5.48608 5.54373 Alpha virt. eigenvalues -- 5.60255 5.61366 5.67651 5.70930 5.76613 Alpha virt. eigenvalues -- 5.82889 5.87671 6.02886 6.04068 6.43209 Alpha virt. eigenvalues -- 6.51113 6.58150 6.69950 6.84887 6.91785 Alpha virt. eigenvalues -- 7.07613 7.20691 7.24856 7.36623 7.60035 Alpha virt. eigenvalues -- 8.24674 8.34174 8.34775 8.35580 8.37450 Alpha virt. eigenvalues -- 8.38670 8.43198 8.43921 8.44229 8.45918 Alpha virt. eigenvalues -- 8.48447 8.49515 8.50578 8.51492 8.51900 Alpha virt. eigenvalues -- 8.54934 8.57335 8.57611 8.58394 8.59437 Alpha virt. eigenvalues -- 8.60454 8.61131 8.61952 8.63434 8.63767 Alpha virt. eigenvalues -- 8.64992 8.66267 8.66985 8.68082 8.70451 Alpha virt. eigenvalues -- 8.74288 8.74994 8.75589 8.77468 8.77739 Alpha virt. eigenvalues -- 8.79031 8.79185 8.82057 8.83777 8.84647 Alpha virt. eigenvalues -- 8.84854 8.86414 8.87103 8.89442 8.91986 Alpha virt. eigenvalues -- 8.92404 8.94232 8.95926 8.98273 8.99031 Alpha virt. eigenvalues -- 9.02584 9.06053 9.15375 9.22623 9.27079 Alpha virt. eigenvalues -- 9.29030 9.32824 9.35871 9.58288 9.66154 Alpha virt. eigenvalues -- 9.83334 9.88217 17.42389 17.81600 17.93112 Alpha virt. eigenvalues -- 23.77315 23.79786 23.93131 23.98197 24.05553 Alpha virt. eigenvalues -- 24.08261 24.09607 24.09788 24.11195 24.13182 Alpha virt. eigenvalues -- 24.14294 24.14899 24.16540 24.17669 24.21485 Alpha virt. eigenvalues -- 24.23575 24.25008 24.26435 24.27660 24.31639 Alpha virt. eigenvalues -- 24.32887 24.36781 35.67063 35.68471 35.79303 Alpha virt. eigenvalues -- 35.81404 35.93694 50.23396 66.90881 66.95249 Alpha virt. eigenvalues -- 189.40097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.151881 -0.006244 0.000007 0.017688 -0.010750 -0.004764 2 F -0.006244 9.295935 0.000173 -0.004047 -0.000942 -0.002052 3 F 0.000007 0.000173 9.363157 0.003031 0.000674 0.000093 4 O 0.017688 -0.004047 0.003031 8.455152 0.041655 -0.039175 5 N -0.010750 -0.000942 0.000674 0.041655 6.703550 -0.239894 6 N -0.004764 -0.002052 0.000093 -0.039175 -0.239894 7.517245 7 N 0.000285 -0.000125 0.000852 -0.005104 0.013577 -0.020429 8 N -0.191735 -0.000068 -0.000024 0.027676 -0.006320 0.004729 9 N 0.000035 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004122 -0.002386 0.000964 0.015197 -0.013879 0.287592 11 C -0.008428 -0.008267 -0.010582 -0.022228 0.357357 -0.146744 12 C 0.149517 -0.073235 -0.000408 -0.030929 -0.292603 -0.101146 13 C 0.081294 -0.125743 -0.035268 0.145413 -0.137841 -0.000238 14 C 0.121698 -0.028348 0.003350 -0.076953 0.011802 -0.035143 15 C -0.086661 -0.030217 -0.003809 0.105036 -0.005489 -0.001666 16 C -0.979790 0.026507 0.000070 -0.005906 0.014955 0.000692 17 C -2.675470 -0.002295 -0.000004 -0.055094 0.006647 0.022530 18 C 2.266637 0.005678 0.000015 -0.016562 0.001189 -0.020748 19 C -0.012363 -0.000000 -0.000000 -0.000177 -0.000183 0.000283 20 C 0.260991 -0.000051 -0.000002 0.009296 0.000917 -0.000209 21 C -0.193455 -0.000017 -0.000000 0.000592 0.000281 0.002141 22 C -0.029474 -0.000002 -0.000000 0.002345 -0.000217 0.000554 23 C -0.024680 -0.000001 0.000000 0.001231 -0.000711 0.000716 24 C -0.046522 -0.000004 0.000002 -0.005194 0.000742 -0.000860 25 C 0.281363 0.000081 -0.000001 0.022956 -0.001890 -0.008586 26 C -0.029190 0.005377 -0.061168 -0.078614 0.017697 0.107756 27 C 0.036536 0.032079 -0.021781 -0.052198 0.133372 0.033660 28 C 0.017581 -0.000760 0.247876 0.064716 0.036799 -0.012186 29 C -0.004886 0.084036 -0.162874 0.026589 0.026553 0.010184 30 C -0.025357 0.037453 0.027867 -0.011587 0.031024 -0.012863 31 C -0.089782 0.126608 0.020023 -0.048589 0.089192 -0.004762 32 H 0.000301 -0.000064 -0.000020 0.001032 0.012066 -0.035938 33 H -0.000354 0.003709 -0.001012 -0.001541 -0.051793 0.004355 34 H 0.004481 -0.002244 0.000669 0.072244 -0.074982 0.107985 35 H -0.143727 0.019994 0.000170 -0.012242 -0.002821 -0.007473 36 H -0.186488 -0.000044 -0.000000 -0.000040 -0.000567 0.000573 37 H 0.011314 0.000004 0.000000 -0.000213 0.000171 -0.000216 38 H 0.000194 -0.000000 -0.000000 0.000028 0.000006 0.000011 39 H -0.000138 0.000000 -0.000000 -0.000241 -0.000080 0.000401 40 H 0.005274 0.000050 -0.000012 0.000888 0.003685 -0.008563 41 H -0.000593 -0.001434 -0.021142 -0.004814 0.010150 -0.013466 42 H 0.000013 -0.001378 -0.012016 -0.000394 -0.000002 -0.000152 43 H 0.000841 -0.021951 -0.001597 0.000148 -0.001461 0.000158 44 H 0.000849 0.001168 -0.000097 0.006562 0.022612 -0.020776 45 H -0.060688 -0.003260 0.000032 -0.006595 -0.097282 0.045614 46 H -0.005073 -0.001202 0.000762 -0.019485 -0.002361 0.001672 47 H 0.007678 0.000339 -0.000209 -0.000624 -0.000488 0.000337 48 H 0.005143 0.003103 -0.001178 0.005008 0.001540 -0.001536 7 8 9 10 11 12 1 S 0.000285 -0.191735 0.000035 0.004122 -0.008428 0.149517 2 F -0.000125 -0.000068 0.000000 -0.002386 -0.008267 -0.073235 3 F 0.000852 -0.000024 0.000000 0.000964 -0.010582 -0.000408 4 O -0.005104 0.027676 0.000000 0.015197 -0.022228 -0.030929 5 N 0.013577 -0.006320 0.000000 -0.013879 0.357357 -0.292603 6 N -0.020429 0.004729 -0.000000 0.287592 -0.146744 -0.101146 7 N 7.012430 -0.000209 0.000000 0.287679 0.136426 0.060871 8 N -0.000209 7.073886 0.000014 0.001625 0.003283 0.155192 9 N 0.000000 0.000014 6.930591 -0.000000 0.000000 -0.000001 10 C 0.287679 0.001625 -0.000000 4.971176 -0.212489 -0.035693 11 C 0.136426 0.003283 0.000000 -0.212489 5.966197 -0.870129 12 C 0.060871 0.155192 -0.000001 -0.035693 -0.870129 11.240039 13 C 0.009235 -0.007552 -0.000007 -0.016305 0.161042 -1.638673 14 C 0.009842 -0.235790 0.000015 -0.020795 -0.044912 0.550807 15 C 0.001248 0.090907 -0.000000 0.003022 -0.022153 -0.107077 16 C 0.004048 0.496571 -0.000103 -0.012802 0.013632 0.097330 17 C -0.000535 0.119493 -0.000051 -0.003571 0.010800 -0.083590 18 C 0.001053 -0.231399 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-0.000020 19 C 0.005324 -0.063348 -0.047237 -0.009510 0.000014 0.000000 20 C -0.038315 0.023751 0.015986 -0.040155 -0.001120 0.000000 21 C 0.392475 -0.017627 0.000465 -0.009291 0.000029 0.000000 22 C -0.022818 0.395464 0.013455 -0.018019 -0.000122 0.000000 23 C -0.003805 -0.014820 -0.015044 -0.015946 -0.000178 -0.000000 24 C -0.003228 0.005957 0.397982 0.015570 0.000139 -0.000001 25 C 0.012570 -0.002363 -0.038387 0.393548 -0.000111 -0.000007 26 C 0.000907 -0.000046 -0.000105 0.008275 -0.031598 -0.008415 27 C 0.000142 -0.000006 -0.000036 -0.000062 0.445435 -0.000774 28 C -0.000001 0.000001 -0.000011 -0.000630 -0.068271 -0.062736 29 C 0.000002 0.000000 0.000002 -0.000029 -0.036194 0.394794 30 C 0.000010 -0.000001 -0.000004 0.000294 0.032723 -0.035284 31 C 0.000077 -0.000008 -0.000018 0.002482 0.017935 0.010963 32 H -0.000022 0.000005 0.000000 -0.000111 -0.000279 -0.000001 33 H -0.000002 0.000000 0.000003 -0.000126 -0.001791 -0.000245 34 H -0.001156 0.000159 0.001084 -0.032069 -0.029926 -0.000224 35 H -0.000251 -0.000002 0.000031 -0.002718 -0.001246 -0.000224 36 H -0.035140 0.001710 -0.000218 -0.001113 0.000069 0.000000 37 H 0.674816 -0.012659 0.001692 -0.002125 0.000006 -0.000000 38 H -0.012659 0.611151 -0.000834 0.001818 -0.000001 0.000000 39 H 0.001692 -0.000834 0.606210 -0.013545 -0.000032 -0.000000 40 H -0.002125 0.001818 -0.013545 0.692484 0.001451 0.000006 41 H 0.000006 -0.000001 -0.000032 0.001451 0.652629 0.001863 42 H -0.000000 0.000000 -0.000000 0.000006 0.001863 0.632471 43 H -0.000000 0.000000 -0.000000 0.000000 0.001355 0.004536 44 H 0.000288 -0.000011 -0.000006 0.000942 0.001216 -0.000077 45 H 0.000765 -0.000162 0.000064 -0.005010 -0.005399 -0.000238 46 H 0.000471 -0.000043 0.000286 -0.007100 -0.002272 -0.000162 47 H -0.000508 0.000040 -0.000060 0.001999 0.000096 0.000074 48 H 0.000009 0.000000 -0.000023 0.001007 -0.000202 -0.000409 43 44 45 46 47 48 1 S 0.000841 0.000849 -0.060688 -0.005073 0.007678 0.005143 2 F -0.021951 0.001168 -0.003260 -0.001202 0.000339 0.003103 3 F -0.001597 -0.000097 0.000032 0.000762 -0.000209 -0.001178 4 O 0.000148 0.006562 -0.006595 -0.019485 -0.000624 0.005008 5 N -0.001461 0.022612 -0.097282 -0.002361 -0.000488 0.001540 6 N 0.000158 -0.020776 0.045614 0.001672 0.000337 -0.001536 7 N 0.000123 -0.005711 0.004263 -0.000080 0.000070 0.000161 8 N -0.000081 0.014248 -0.036154 -0.009823 0.007108 0.004449 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000154 0.005035 -0.028674 -0.001442 0.000341 0.000914 11 C 0.000812 0.044167 0.015062 0.004692 -0.001281 -0.006459 12 C 0.004651 0.381721 0.243851 -0.004537 -0.023998 0.009224 13 C 0.008516 -0.112604 -0.034916 -0.006322 -0.011778 0.009586 14 C -0.002743 0.022462 0.049795 0.032254 -0.068749 -0.115528 15 C 0.004207 0.005326 -0.071029 0.289889 0.516019 0.477137 16 C -0.003011 -0.014312 0.168896 0.024140 0.004342 -0.060402 17 C 0.000030 -0.012121 0.059287 -0.007917 0.012004 -0.009574 18 C -0.000598 0.010414 -0.087235 -0.013850 -0.033298 0.001466 19 C 0.000000 0.000051 0.001381 0.000133 -0.000048 -0.000009 20 C -0.000010 -0.000382 0.002037 -0.002624 -0.002820 0.002072 21 C -0.000011 -0.000481 -0.000387 0.002109 -0.002556 -0.000004 22 C -0.000000 -0.000092 -0.001282 0.000420 -0.000266 0.000066 23 C 0.000001 0.000011 0.003646 0.000880 -0.000284 -0.000104 24 C 0.000005 0.000363 0.005557 0.000454 0.001561 -0.001125 25 C 0.000016 0.001298 -0.010817 0.007317 0.001682 -0.001556 26 C -0.004298 0.008419 -0.044118 0.030164 0.012862 0.015341 27 C 0.008313 -0.005133 0.012125 0.014709 -0.007001 0.026574 28 C -0.013122 -0.003154 0.003249 -0.005945 -0.007520 -0.002969 29 C -0.089392 0.009473 -0.001271 -0.001959 0.001521 0.008945 30 C 0.391903 0.026747 -0.005370 0.002436 0.002360 0.006998 31 C -0.012294 0.014081 -0.022464 -0.004940 0.008892 0.042376 32 H -0.000034 0.001501 -0.004202 -0.000119 0.000018 0.000031 33 H -0.000194 -0.023160 0.017350 0.000176 -0.000222 -0.000465 34 H 0.000157 -0.011624 0.032826 0.009773 0.001425 -0.005611 35 H -0.006225 -0.025490 0.021815 0.009467 -0.035799 -0.023351 36 H -0.000002 -0.000924 -0.001436 -0.000876 0.001650 -0.000406 37 H -0.000000 0.000288 0.000765 0.000471 -0.000508 0.000009 38 H 0.000000 -0.000011 -0.000162 -0.000043 0.000040 0.000000 39 H -0.000000 -0.000006 0.000064 0.000286 -0.000060 -0.000023 40 H 0.000000 0.000942 -0.005010 -0.007100 0.001999 0.001007 41 H 0.001355 0.001216 -0.005399 -0.002272 0.000096 -0.000202 42 H 0.004536 -0.000077 -0.000238 -0.000162 0.000074 -0.000409 43 H 0.657304 -0.002517 0.000703 0.000293 0.000200 -0.001254 44 H -0.002517 0.707157 -0.108287 -0.002715 0.001044 0.003369 45 H 0.000703 -0.108287 0.794231 0.009221 -0.005162 -0.006112 46 H 0.000293 -0.002715 0.009221 0.644814 -0.024716 -0.035252 47 H 0.000200 0.001044 -0.005162 -0.024716 0.583984 -0.003317 48 H -0.001254 0.003369 -0.006112 -0.035252 -0.003317 0.604839 Mulliken charges: 1 1 S -0.609114 2 F -0.325913 3 F -0.336582 4 O -0.525938 5 N 0.404346 6 N -0.409696 7 N -0.457006 8 N -0.155558 9 N -0.291224 10 C 0.303612 11 C 0.237609 12 C -0.325035 13 C -0.235622 14 C -0.109588 15 C -0.352030 16 C 1.028762 17 C 0.606048 18 C -0.259385 19 C -0.670545 20 C 0.565629 21 C -0.114845 22 C -0.225123 23 C 0.883316 24 C -0.370141 25 C -0.003303 26 C 0.300201 27 C -0.191838 28 C 0.017352 29 C 0.070326 30 C -0.218204 31 C 0.288362 32 H 0.026622 33 H 0.048272 34 H 0.503489 35 H 0.100804 36 H 0.036475 37 H 0.027282 38 H 0.071039 39 H 0.084017 40 H -0.013984 41 H 0.046250 42 H 0.074419 43 H 0.076678 44 H 0.059146 45 H 0.155783 46 H 0.074281 47 H 0.063061 48 H 0.047488 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.609114 2 F -0.325913 3 F -0.336582 4 O -0.022448 5 N 0.404346 6 N -0.409696 7 N -0.457006 8 N -0.155558 9 N -0.291224 10 C 0.330234 11 C 0.285881 12 C -0.110106 13 C -0.235622 14 C -0.008784 15 C -0.167199 16 C 1.028762 17 C 0.642523 18 C -0.259385 19 C -0.670545 20 C 0.565629 21 C -0.087563 22 C -0.154084 23 C 0.883316 24 C -0.286123 25 C -0.017287 26 C 0.300201 27 C -0.145588 28 C 0.017352 29 C 0.144746 30 C -0.141526 31 C 0.288362 Electronic spatial extent (au): = 99916.9334 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4107 Y= 0.8678 Z= -3.1725 Tot= 12.8391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.5038 YY= -196.7282 ZZ= -239.3508 XY= -101.0575 XZ= -92.4620 YZ= -5.2909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6905 YY= 17.4661 ZZ= -25.1566 XY= -101.0575 XZ= -92.4620 YZ= -5.2909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -319.4178 YYY= -5166.4208 ZZZ= -4021.2086 XYY= -1041.7886 XXY= -1722.0062 XXZ= -1242.9562 XZZ= -1033.1834 YZZ= -1583.3268 YYZ= -1206.9652 XYZ= -575.9889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4235.8376 YYYY= -95146.3647 ZZZZ= -60784.7052 XXXY= -2345.6769 XXXZ= -2971.7840 YYYX= -12166.8815 YYYZ= -27514.3247 ZZZX= -12864.8298 ZZZY= -24439.4455 XXYY= -16575.7285 XXZZ= -11226.2176 YYZZ= -21960.2264 XXYZ= -8627.1228 YYXZ= -5094.1099 ZZXY= -5587.6439 N-N= 3.121449976067D+03 E-N=-1.045105197730D+04 KE= 1.790000173267D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\13-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,-2 .978128,7.926437,6.673793\F,0,-1.988856,10.819391,2.821667\F,0,2.36816 1,9.3755,-0.054385\O,0,1.084416,8.41827,4.470434\N,0,1.125774,11.19775 1,5.089112\N,0,2.14373,10.918684,5.934782\N,0,2.701431,12.623938,4.566 425\N,0,-0.492437,7.381492,6.490001\N,0,3.769473,4.254674,11.989872\C, 0,3.060353,11.797181,5.582714\C,0,1.479447,12.213714,4.28423\C,0,-0.10 1784,10.427958,5.116085\C,0,-0.055052,9.191341,4.179922\C,0,-1.351271, 8.339405,4.374015\C,0,-1.36923,7.118132,3.444035\C,0,-1.478483,7.87963 5,5.803457\C,0,-2.193901,7.228575,8.034224\C,0,-0.874597,7.012627,7.76 5499\C,0,2.985458,4.722422,11.27844\C,0,0.120966,6.429658,8.682222\C,0 ,-0.114463,6.371247,10.060156\C,0,0.818252,5.809942,10.9141\C,0,2.0138 93,5.301713,10.397124\C,0,2.264364,5.361649,9.023622\C,0,1.322389,5.92 2132,8.177876\C,0,0.070071,9.649267,2.730203\C,0,1.179242,9.294628,1.9 66536\C,0,1.283838,9.733959,0.658683\C,0,0.321198,10.524514,0.058042\C ,0,-0.790605,10.885545,0.808426\C,0,-0.892532,10.445718,2.114775\H,0,4 .019143,11.848617,6.079482\H,0,0.823869,12.619178,3.527247\H,0,0.91212 3,7.97286,5.323124\H,0,-2.207684,8.975042,4.140846\H,0,-2.74417,7.0027 64,8.934831\H,0,-1.027526,6.782029,10.475306\H,0,0.628935,5.770775,11. 980353\H,0,3.191586,4.967399,8.624407\H,0,1.511092,5.963215,7.112414\H ,0,1.954126,8.677053,2.399301\H,0,0.441639,10.846948,-0.96892\H,0,-1.5 78959,11.50257,0.394468\H,0,-0.92982,11.080969,4.841718\H,0,-0.239764, 10.104707,6.147101\H,0,-0.487248,6.499168,3.616924\H,0,-2.260342,6.514 485,3.62747\H,0,-1.377476,7.428135,2.397801\\Version=ES64L-G16RevA.03\ HF=-1795.2147793\RMSD=3.042e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 1 days 9 hours 58 minutes 19.5 seconds. Elapsed time: 0 days 8 hours 30 minutes 13.2 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 19:40:08 2024.