Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4397.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= 4399. 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 22-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------------------------------- # apf/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=-43/1,2,3,8; 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 -2.96549 7.9796 6.69943 F -1.99293 10.81731 2.79 F 2.39172 9.34467 -0.04114 O 1.08377 8.42816 4.48096 N 1.11081 11.21484 5.09054 N 2.12598 10.94148 5.93823 N 2.6805 12.65211 4.56514 N -0.48939 7.38009 6.49235 N 3.76634 4.19955 11.9721 C 3.03977 11.82816 5.58332 C 1.45892 12.23238 4.28168 C -0.10965 10.43908 5.11431 C -0.05314 9.19632 4.18276 C -1.35256 8.34464 4.37981 C -1.36993 7.11955 3.45602 C -1.47539 7.89577 5.81037 C -2.18366 7.27768 8.0544 C -0.86406 7.03035 7.77221 C 2.98116 4.6816 11.26203 C 0.12359 6.43352 8.68191 C -0.1106 6.36271 10.06366 C 0.82001 5.78681 10.91281 C 2.0163 5.27347 10.38982 C 2.26586 5.34546 9.01216 C 1.32542 5.92076 8.17188 C 0.07206 9.64587 2.73091 C 1.18858 9.28452 1.97489 C 1.30337 9.70907 0.65985 C 0.33965 10.49282 0.04427 C -0.77889 10.8604 0.78572 C -0.89156 10.43609 2.10003 H 3.99756 11.88522 6.08331 H 0.8004 12.63305 3.52373 H 0.89801 7.98013 5.33023 H -2.21084 8.97966 4.14413 H -2.73385 7.07007 8.96099 H -1.02068 6.77607 10.4857 H 0.63082 5.73951 11.97978 H 3.19078 4.94841 8.60767 H 1.5139 5.9696 7.10531 H 1.9611 8.67165 2.42204 H 0.46283 10.80571 -0.98643 H -1.56532 11.4717 0.35697 H -0.94179 11.08778 4.83646 H -0.25148 10.11524 6.14673 H -0.49035 6.49701 3.63566 H -2.26541 6.51978 3.63763 H -1.37162 7.42755 2.40763 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699425 2 9 0 -1.992928 10.817312 2.790000 3 9 0 2.391721 9.344666 -0.041141 4 8 0 1.083765 8.428165 4.480961 5 7 0 1.110813 11.214838 5.090537 6 7 0 2.125981 10.941476 5.938229 7 7 0 2.680503 12.652114 4.565141 8 7 0 -0.489386 7.380085 6.492349 9 7 0 3.766337 4.199552 11.972101 10 6 0 3.039765 11.828161 5.583324 11 6 0 1.458923 12.232377 4.281680 12 6 0 -0.109654 10.439076 5.114307 13 6 0 -0.053140 9.196324 4.182762 14 6 0 -1.352560 8.344645 4.379813 15 6 0 -1.369928 7.119548 3.456023 16 6 0 -1.475388 7.895772 5.810366 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030349 7.772209 19 6 0 2.981157 4.681601 11.262026 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110602 6.362707 10.063658 22 6 0 0.820012 5.786812 10.912810 23 6 0 2.016297 5.273467 10.389818 24 6 0 2.265863 5.345459 9.012165 25 6 0 1.325423 5.920762 8.171875 26 6 0 0.072056 9.645870 2.730913 27 6 0 1.188584 9.284524 1.974889 28 6 0 1.303367 9.709071 0.659850 29 6 0 0.339649 10.492823 0.044273 30 6 0 -0.778889 10.860404 0.785717 31 6 0 -0.891559 10.436086 2.100025 32 1 0 3.997562 11.885218 6.083306 33 1 0 0.800400 12.633049 3.523731 34 1 0 0.898005 7.980131 5.330228 35 1 0 -2.210837 8.979664 4.144131 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020684 6.776071 10.485699 38 1 0 0.630822 5.739514 11.979775 39 1 0 3.190785 4.948412 8.607666 40 1 0 1.513897 5.969603 7.105309 41 1 0 1.961103 8.671646 2.422043 42 1 0 0.462832 10.805713 -0.986427 43 1 0 -1.565315 11.471704 0.356968 44 1 0 -0.941792 11.087784 4.836460 45 1 0 -0.251483 10.115235 6.146728 46 1 0 -0.490346 6.497009 3.635663 47 1 0 -2.265412 6.519780 3.637634 48 1 0 -1.371616 7.427554 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447153 3.883775 5.610026 2.852694 0.000000 6 N 5.939288 5.185766 6.194617 3.086515 1.350509 7 N 7.633133 5.325278 5.678067 4.516459 2.192198 8 N 2.556046 5.270916 7.405866 2.760246 4.385321 9 N 9.349189 12.699404 13.140767 9.010801 10.179488 10 C 7.219427 5.844012 6.182420 4.074446 2.083233 11 C 6.595982 4.017810 5.281644 3.827856 1.345666 12 C 4.088690 3.015325 5.833803 2.422631 1.446344 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008597 5.879160 2.439854 3.848551 15 C 3.715529 3.808566 5.597438 2.963711 5.059359 16 C 1.737195 4.233894 7.161980 2.932580 4.268816 17 C 1.714619 6.346598 9.525983 4.976861 5.927834 18 C 2.543211 6.359075 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241454 7.976195 9.179796 20 C 3.982841 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734573 10.828696 6.071172 7.054570 22 C 6.073791 9.959850 11.624011 6.958088 7.965356 23 C 6.764639 10.225719 11.203594 6.762864 8.012626 24 C 6.297181 9.316320 9.898073 5.606446 7.152826 25 C 4.981851 7.997014 8.961793 4.468592 6.129269 26 C 5.268035 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348517 2.650422 3.665982 28 C 7.595435 4.078149 1.344877 4.036067 4.683524 29 C 7.844185 3.617351 2.352989 4.949820 5.155655 30 C 6.931967 2.343693 3.610253 4.800010 4.714666 31 C 5.611592 1.354405 4.068872 3.688158 3.682270 32 H 8.007338 6.918978 6.822168 4.796763 3.125431 33 H 6.776540 3.411443 5.104320 4.321763 2.136015 34 H 4.098934 4.781197 5.739752 0.978006 3.250549 35 H 2.845900 2.293056 6.231634 3.357381 4.114006 36 H 2.448586 7.257541 10.605828 6.040633 6.851347 37 H 4.423417 8.746466 11.360306 6.573812 7.304362 38 H 6.770046 10.822202 12.672818 7.979111 8.813125 39 H 7.122442 9.755004 9.734856 5.794645 7.480947 40 H 4.926430 7.376991 7.951941 3.621704 5.633318 41 H 6.560960 4.513716 2.589530 2.251255 3.783078 42 H 8.877645 4.504697 2.597852 5.994216 6.125092 43 H 7.374416 2.555529 4.510090 5.769582 5.443741 44 H 4.150514 2.316472 6.159688 3.361969 2.072169 45 H 3.497458 3.846188 6.772741 2.721006 2.044631 46 H 4.208449 4.651657 5.471229 2.630916 5.190210 47 H 3.463488 4.388794 6.572842 3.945899 5.962667 48 H 4.611364 3.467376 4.882060 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446442 0.000000 9 N 9.195212 11.291054 7.632473 0.000000 10 C 1.321805 1.358184 5.750358 9.976976 0.000000 11 C 2.203530 1.322417 5.676945 11.357509 2.087278 12 C 2.435019 3.603345 3.376481 10.049095 3.473957 13 C 3.297846 4.422839 2.970392 10.011490 4.295835 14 C 4.612205 5.903747 2.477550 10.051256 5.733746 15 C 5.743680 6.945892 3.172146 10.364901 6.792778 16 C 4.718318 6.437764 1.305080 8.894082 5.991814 17 C 6.039416 8.044843 2.306741 7.760519 7.355081 18 C 5.253643 7.379260 1.378673 6.862443 6.561257 19 C 8.261972 10.414785 6.486625 1.163222 9.128221 20 C 5.644376 7.883936 2.462906 5.393103 6.870764 21 C 6.556416 8.807985 3.732664 4.832396 7.737531 22 C 7.281660 9.533452 4.877860 3.510317 8.356352 23 C 7.207982 9.424036 5.089848 2.592210 8.192306 24 C 6.386240 8.563595 4.252126 3.510804 7.374368 25 C 5.553165 7.756022 2.871230 4.833461 6.673599 26 C 4.022944 4.382453 4.426895 11.345027 4.658963 27 C 4.396847 4.502876 5.181690 11.508519 4.787250 28 C 5.482408 5.080286 6.531170 12.821390 5.634378 29 C 6.175029 5.529953 7.207921 13.914759 6.305144 30 C 5.915507 5.427860 6.690447 13.789895 6.207713 31 C 4.908439 4.873110 5.365948 12.571724 5.433834 32 H 2.101074 2.151185 6.371518 9.685083 1.081949 33 H 3.232396 2.149345 6.170079 12.300228 3.147145 34 H 3.262998 5.058664 1.906681 8.163001 4.411182 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909619 8.932969 3.350806 7.717454 8.208697 37 H 6.923264 9.125770 4.073568 5.635904 8.126755 38 H 8.111485 10.342245 5.835939 3.493279 9.153645 39 H 6.646542 8.714896 4.891959 3.494492 7.516675 40 H 5.143563 7.243575 2.525534 5.647321 6.242388 41 H 4.188422 4.577612 4.923456 10.698696 4.595737 42 H 7.122876 6.256770 8.280926 14.915695 7.130751 43 H 6.712472 6.093362 7.452642 14.704490 6.974856 44 H 3.262902 3.954967 4.085789 10.978688 4.118102 45 H 2.525565 4.187328 2.767146 9.223511 3.752846 46 H 5.648032 6.985952 2.990063 9.638146 6.684029 47 H 6.642926 7.932709 3.470417 10.546506 7.753033 48 H 6.086539 6.954894 4.179175 11.326855 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554157 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214625 4.789578 4.817665 3.915578 4.672502 18 C 6.681404 4.387824 4.270032 3.670743 4.346644 19 C 10.395030 8.971961 8.927803 8.919857 9.263326 20 C 7.400799 5.369046 5.282674 4.933504 5.478243 21 C 8.387354 6.411931 6.528218 6.146270 6.769014 22 C 9.269595 7.492028 7.594782 7.344565 7.885157 23 C 9.276122 7.683372 7.628822 7.543308 7.934233 24 C 8.393943 6.839687 6.597732 6.598999 6.872924 25 C 7.415384 5.641217 5.342543 5.237035 5.562487 26 C 3.319382 2.518484 1.525002 2.538028 2.997900 27 C 3.752893 3.588086 2.534632 3.622768 3.664268 28 C 4.416891 4.729876 3.809715 4.770087 4.655182 29 C 4.715341 5.090187 4.354570 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460887 5.220192 6.637872 7.643571 33 H 1.081054 2.858609 3.601934 4.874271 5.925673 34 H 4.415391 2.666160 1.923663 2.470061 3.065415 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131710 5.747485 5.876956 4.951734 5.671628 37 H 8.626099 6.565016 6.820614 6.312877 7.046722 38 H 10.104637 8.352774 8.556328 8.275260 8.863512 39 H 8.646944 7.296838 6.938846 7.074682 7.214801 40 H 6.870098 5.155211 4.626944 4.613646 4.791253 41 H 4.048363 3.828855 2.726278 3.862662 3.817577 42 H 5.548019 6.138495 5.438463 6.176491 6.056582 43 H 5.012784 5.081097 4.701141 5.099710 5.346361 44 H 2.716856 1.091089 2.189668 2.811062 4.223246 45 H 3.299422 1.091275 2.177361 2.733011 4.179109 46 H 6.091915 4.227435 2.788686 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092976 48 H 5.883055 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371908 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028503 2.502836 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452392 2.425339 25 C 4.161962 3.764130 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756035 10.290128 6.762854 27 C 4.871988 7.236016 6.550083 10.519084 7.365226 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546380 30 C 5.875479 8.224541 7.967914 12.730617 9.097341 31 C 4.534389 6.862919 6.616152 11.491488 7.769959 32 H 6.778153 7.957516 7.075136 8.929967 7.175050 33 H 5.731466 7.623092 7.225666 11.307627 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216048 6.607636 2.940758 37 H 4.828998 2.741407 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648070 2.675522 3.408055 39 H 6.187486 5.883555 4.634032 2.675959 3.408626 40 H 3.784551 4.035314 2.687868 4.592396 2.152635 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671977 13.627039 9.876252 44 H 3.379668 5.139480 5.008737 9.885171 6.130634 45 H 2.556775 3.927368 3.540334 8.132688 4.485848 46 H 2.766980 4.796043 4.187497 8.573707 5.083854 47 H 2.690401 4.482072 4.395357 9.435928 5.582071 48 H 3.436365 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036272 9.077180 9.030881 7.922149 6.712036 27 C 8.697878 9.605013 9.358671 8.136339 7.052394 28 C 10.081124 10.988218 10.717049 9.472522 8.413221 29 C 10.846597 11.853370 11.708250 10.518020 9.377281 30 C 10.332283 11.439223 11.457124 10.361447 9.131458 31 C 8.978962 10.109916 10.189648 9.146665 7.884829 32 H 7.950996 8.403064 8.135521 7.371936 6.861281 33 H 9.105919 10.073224 10.138294 9.240101 8.181423 34 H 5.102814 5.998496 5.846029 4.729608 3.535342 35 H 6.804429 8.074365 8.403164 7.546260 6.171283 36 H 2.932178 4.252798 5.275720 5.289047 4.292004 37 H 1.085006 2.132890 3.389729 3.875480 3.404343 38 H 2.146994 1.084640 2.159793 3.411063 3.874974 39 H 3.875474 3.411329 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247269 9.039772 8.662338 7.388241 6.405624 42 H 11.923653 12.919318 12.745115 11.534173 10.415436 43 H 11.065165 12.224303 12.324941 11.274805 10.012097 44 H 7.095127 8.253865 8.567167 7.791011 6.554645 45 H 5.426201 6.526782 6.825640 6.107252 4.917464 46 H 6.440603 7.428209 7.307457 6.150571 4.919990 47 H 6.779503 7.936326 8.091867 7.127206 5.814831 48 H 7.831909 8.934950 8.934951 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396916 1.385693 32 H 5.626972 5.615430 6.434919 7.196458 7.206190 33 H 3.175261 3.709746 4.123644 4.110899 3.623968 34 H 3.195828 3.611672 4.996597 5.879345 5.635648 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340655 9.143691 10.514324 11.166384 10.527578 38 H 10.055510 10.629014 12.014591 12.850484 12.390227 39 H 8.144250 8.173396 9.454840 10.592505 10.577942 40 H 5.893147 6.116841 7.454655 8.467385 8.313486 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407363 2.149267 1.084166 2.164568 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717373 6.142635 5.438187 46 H 3.324183 3.653384 4.731830 5.436313 5.219642 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192214 3.926270 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470704 0.000000 33 H 3.117100 4.163234 0.000000 34 H 4.434914 5.042230 4.992254 0.000000 35 H 2.835494 7.123683 4.774900 3.474304 0.000000 36 H 7.861102 8.762342 8.544089 5.215458 5.207899 37 H 9.150514 8.406381 9.278445 5.631164 6.818194 38 H 11.044677 9.158218 10.911199 7.021982 8.942646 39 H 9.440842 7.425804 9.519138 5.018940 8.084037 40 H 7.126609 6.496736 7.598572 2.751810 5.630514 41 H 3.369662 5.280062 4.272430 3.172682 4.523886 42 H 3.390750 7.977517 4.877974 6.933500 6.066761 43 H 2.136516 7.994219 4.119917 6.556855 4.579254 44 H 2.813416 5.156330 2.673263 3.645019 2.556162 45 H 4.109556 4.603395 3.784965 2.558645 3.023075 46 H 4.246820 7.427319 6.271327 2.645509 3.063038 47 H 4.425965 8.601981 6.839900 3.873591 2.512080 48 H 3.062081 7.887295 5.749827 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312167 0.000000 38 H 4.712162 2.456458 0.000000 39 H 6.302980 4.960223 4.307014 0.000000 40 H 4.764233 4.301340 4.959151 2.472218 0.000000 41 H 8.207645 8.803795 10.085499 7.323696 5.425312 42 H 11.096165 12.249429 13.921817 11.567036 9.485193 43 H 9.734939 11.177512 13.144225 11.543303 9.235517 44 H 6.030361 7.107109 9.061129 8.306147 6.113416 45 H 4.832727 5.528866 7.345055 6.678434 4.606703 46 H 5.806960 6.876200 8.453107 6.377279 4.041484 47 H 5.372182 6.964986 8.865004 7.545893 5.158550 48 H 6.702981 8.111890 9.923970 8.087155 5.702630 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494499 6.390399 6.054171 4.766648 4.410676 47 H 4.896082 6.869824 5.981175 4.904673 4.824807 48 H 3.557385 5.128039 4.538490 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 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): 0.2293251 0.0722056 0.0655520 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 3119.1608494154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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= 8.01D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2461 1408. Error on total polarization charges = 0.02079 SCF Done: E(RAPF) = -1794.60767126 A.U. after 16 cycles NFock= 16 Conv=0.17D-08 -V/T= 2.0035 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 0.12627793D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2461 1408. 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 3 was old state 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 12 New state 10 was old state 15 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 140 NMult 136 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8175 1.1241 -1.5910 7.0982 0.7177 2 -0.2978 -0.0833 0.4619 0.3090 0.0349 3 -0.2580 0.3224 -0.6420 0.5827 0.0660 4 -0.0575 -0.4114 0.6703 0.6218 0.0744 5 0.2365 -0.2274 0.3845 0.2554 0.0311 6 -0.1380 0.2810 -0.6819 0.5629 0.0704 7 0.2050 -0.2114 0.3435 0.2047 0.0260 8 -0.4731 0.3000 -0.1173 0.3276 0.0424 9 -0.1611 0.1147 0.1712 0.0684 0.0089 10 0.0585 0.1025 -0.0760 0.0197 0.0026 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2757 -0.1702 0.2409 0.1630 0.7166 2 0.0511 0.0143 -0.0783 0.0089 0.0351 3 0.0436 -0.0547 0.1091 0.0168 0.0660 4 0.0113 0.0740 -0.1212 0.0203 0.0754 5 -0.0432 0.0416 -0.0705 0.0086 0.0312 6 0.0265 -0.0531 0.1290 0.0202 0.0717 7 -0.0390 0.0400 -0.0655 0.0074 0.0259 8 0.0917 -0.0589 0.0227 0.0124 0.0426 9 0.0313 -0.0226 -0.0333 0.0026 0.0089 10 -0.0112 -0.0196 0.0145 0.0007 0.0024 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6979 4.4972 -3.2718 2 -1.3903 0.1831 -0.8306 3 2.2642 0.9804 -0.4504 4 -2.9384 -0.7660 -0.4543 5 -1.5283 -0.8029 0.5091 6 2.3353 -0.1252 -0.6503 7 -1.4398 -0.9305 0.4317 8 1.4850 1.8172 -0.8505 9 -0.2239 0.5903 -0.4844 10 0.4373 0.2467 0.2868 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0791 -4.1911 7.8673 3.0825 4.9730 0.1102 2 -0.1989 0.5521 -1.7470 0.7364 0.7843 -1.0563 3 0.1748 -1.4651 3.0162 0.3772 0.8833 0.6515 4 -0.7585 2.2249 -1.6010 0.5369 0.0803 -1.1855 5 -0.1459 1.0727 -2.0138 -0.4087 -0.8472 -0.2799 6 -0.0128 -1.9135 1.4170 0.6812 0.0030 2.2428 7 -0.1899 0.9435 -2.2484 -0.1968 -0.9356 -0.0079 8 0.3683 -1.4460 0.4976 0.9818 1.6173 -0.6645 9 0.0697 -0.7497 -0.8521 0.3171 0.3203 -0.7560 10 -0.1171 -0.5366 0.6331 -0.2935 0.0966 -0.1923 <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 82.4358 164.6181 -165.8287 27.0751 89.69 2 -2.5198 -4.7304 -6.7784 -4.6762 91.25 3 -27.6923 76.8855 -65.5772 -5.4614 90.69 4 -143.2113 144.8504 -139.1378 -45.8329 94.57 5 -10.1296 25.9815 -28.3908 -4.1796 91.11 6 20.3483 -95.1824 16.8604 -19.3246 92.56 7 -28.1912 28.2880 -34.9222 -11.6085 93.53 8 -16.0020 61.2137 -9.2007 12.0036 87.96 9 -0.9479 -7.1472 -7.1078 -5.0677 95.92 10 -5.4719 10.1745 -24.7620 -6.6865 111.08 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 7323.2623 -3574.8580 -3681.2286 22.3919 2 -292.7401 10.7789 271.3173 -3.5480 3 413.0289 -223.4917 -204.4979 -4.9869 4 -119.3988 -222.8210 215.3099 -42.3033 5 255.6090 -129.0887 -138.4234 -3.9677 6 227.8696 24.8729 -313.5683 -20.2753 7 208.7303 -139.0802 -104.8631 -11.7376 8 496.8311 -385.5278 -70.5727 13.5769 9 -25.5043 -47.8654 58.6522 -4.9058 10 -18.0862 -17.8752 15.4177 -6.8479 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5011 -0.1913 -0.3833 1.0757 0.7172 2 -0.0152 -0.0012 -0.0362 0.0525 0.0350 3 -0.0113 -0.0176 -0.0701 0.0989 0.0660 4 -0.0007 -0.0304 -0.0812 0.1123 0.0749 5 -0.0102 -0.0095 -0.0271 0.0468 0.0312 6 -0.0037 -0.0149 -0.0880 0.1065 0.0710 7 -0.0080 -0.0084 -0.0225 0.0389 0.0260 8 -0.0434 -0.0177 -0.0027 0.0637 0.0425 9 -0.0050 -0.0026 -0.0057 0.0133 0.0089 10 -0.0007 -0.0020 -0.0011 0.0038 0.0025 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1272 eV 300.41 nm f=0.7177 =0.000 113 -> 114 0.69914 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45599915 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 4.6119 eV 268.83 nm f=0.0349 =0.000 109 -> 114 0.37187 112 -> 114 0.24001 113 -> 115 0.47471 113 -> 116 -0.15934 113 -> 117 0.18300 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6212 eV 268.29 nm f=0.0660 =0.000 109 -> 114 -0.13646 112 -> 114 0.65569 113 -> 115 -0.18850 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8810 eV 254.01 nm f=0.0744 =0.000 109 -> 114 -0.37357 113 -> 115 0.45312 113 -> 116 0.12001 113 -> 117 -0.31417 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9716 eV 249.39 nm f=0.0311 =0.000 111 -> 114 0.69508 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1040 eV 242.91 nm f=0.0704 =0.000 110 -> 118 -0.23703 112 -> 115 0.37231 112 -> 116 0.44830 113 -> 116 -0.22681 113 -> 117 -0.11051 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1826 eV 239.23 nm f=0.0260 =0.000 106 -> 114 -0.16717 107 -> 114 0.15884 110 -> 114 0.63322 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2823 eV 234.71 nm f=0.0424 =0.000 103 -> 114 0.11679 106 -> 114 -0.29003 107 -> 114 0.46671 107 -> 115 0.11217 109 -> 114 0.18747 110 -> 114 -0.21898 113 -> 116 0.12656 113 -> 117 -0.17356 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2954 eV 234.14 nm f=0.0089 =0.000 112 -> 115 0.36841 113 -> 116 0.56011 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3579 eV 231.40 nm f=0.0026 =0.000 108 -> 114 -0.12013 110 -> 118 0.12209 111 -> 115 -0.14519 112 -> 115 0.37387 112 -> 116 -0.36202 112 -> 117 -0.17369 113 -> 116 -0.23637 113 -> 117 -0.17845 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99815 -24.75889 -24.75259 -19.17672 -14.45083 Alpha occ. eigenvalues -- -14.38515 -14.37721 -14.36504 -14.35498 -10.30110 Alpha occ. eigenvalues -- -10.29754 -10.29485 -10.28881 -10.27072 -10.26072 Alpha occ. eigenvalues -- -10.25670 -10.25621 -10.25433 -10.25063 -10.24777 Alpha occ. eigenvalues -- -10.24402 -10.23904 -10.23786 -10.23321 -10.23289 Alpha occ. eigenvalues -- -10.22622 -10.22575 -10.22453 -10.22333 -10.22201 Alpha occ. eigenvalues -- -10.19627 -8.03127 -5.97704 -5.97340 -5.97099 Alpha occ. eigenvalues -- -1.26856 -1.26401 -1.11583 -1.06974 -1.01175 Alpha occ. eigenvalues -- -0.94394 -0.93735 -0.90838 -0.90702 -0.87424 Alpha occ. eigenvalues -- -0.85271 -0.83770 -0.82732 -0.80347 -0.79210 Alpha occ. eigenvalues -- -0.78399 -0.76685 -0.75587 -0.69916 -0.68521 Alpha occ. eigenvalues -- -0.66843 -0.65945 -0.65178 -0.65144 -0.63125 Alpha occ. eigenvalues -- -0.61921 -0.61395 -0.58585 -0.58314 -0.56992 Alpha occ. eigenvalues -- -0.56351 -0.55958 -0.54489 -0.53932 -0.52208 Alpha occ. eigenvalues -- -0.51237 -0.50516 -0.50089 -0.49448 -0.49222 Alpha occ. eigenvalues -- -0.48271 -0.47863 -0.46854 -0.46536 -0.46336 Alpha occ. eigenvalues -- -0.45469 -0.45319 -0.45210 -0.44638 -0.44272 Alpha occ. eigenvalues -- -0.43657 -0.42695 -0.42398 -0.41930 -0.40918 Alpha occ. eigenvalues -- -0.40304 -0.39896 -0.39687 -0.38943 -0.38543 Alpha occ. eigenvalues -- -0.38087 -0.37959 -0.37409 -0.36744 -0.36061 Alpha occ. eigenvalues -- -0.35715 -0.35556 -0.32173 -0.31838 -0.31075 Alpha occ. eigenvalues -- -0.30650 -0.30555 -0.30360 -0.29068 -0.28538 Alpha occ. eigenvalues -- -0.27938 -0.26352 -0.24960 Alpha virt. eigenvalues -- -0.07889 -0.04774 -0.03739 -0.03044 -0.01852 Alpha virt. eigenvalues -- -0.01003 -0.00588 -0.00075 0.00777 0.01165 Alpha virt. eigenvalues -- 0.01276 0.01462 0.01627 0.01707 0.02206 Alpha virt. eigenvalues -- 0.02919 0.03005 0.03182 0.03417 0.03482 Alpha virt. eigenvalues -- 0.03687 0.04235 0.04795 0.05037 0.05264 Alpha virt. eigenvalues -- 0.05818 0.05895 0.06193 0.06270 0.06889 Alpha virt. eigenvalues -- 0.07010 0.07192 0.07659 0.07899 0.08113 Alpha virt. eigenvalues -- 0.08474 0.08696 0.08916 0.09088 0.09548 Alpha virt. eigenvalues -- 0.09763 0.09970 0.10550 0.10620 0.10713 Alpha virt. eigenvalues -- 0.11058 0.11177 0.11383 0.11589 0.11768 Alpha virt. eigenvalues -- 0.11933 0.12314 0.12448 0.12669 0.12863 Alpha virt. eigenvalues -- 0.12926 0.13171 0.13278 0.13411 0.13583 Alpha virt. eigenvalues -- 0.13679 0.13958 0.14081 0.14150 0.14312 Alpha virt. eigenvalues -- 0.14647 0.14875 0.15013 0.15214 0.15555 Alpha virt. eigenvalues -- 0.15713 0.15783 0.16143 0.16231 0.16433 Alpha virt. eigenvalues -- 0.16664 0.16880 0.16970 0.17254 0.17588 Alpha virt. eigenvalues -- 0.17879 0.17924 0.17978 0.18318 0.18617 Alpha virt. eigenvalues -- 0.18861 0.19169 0.19303 0.19416 0.19626 Alpha virt. eigenvalues -- 0.19725 0.20059 0.20351 0.20596 0.20888 Alpha virt. eigenvalues -- 0.21170 0.21269 0.21489 0.21744 0.21876 Alpha virt. eigenvalues -- 0.22422 0.22433 0.22837 0.22986 0.23212 Alpha virt. eigenvalues -- 0.23538 0.23579 0.23908 0.24160 0.24330 Alpha virt. eigenvalues -- 0.24723 0.24991 0.25111 0.25264 0.25460 Alpha virt. eigenvalues -- 0.25498 0.25739 0.25929 0.25960 0.26615 Alpha virt. eigenvalues -- 0.26703 0.26750 0.26845 0.27191 0.27315 Alpha virt. eigenvalues -- 0.27601 0.27708 0.27972 0.28089 0.28279 Alpha virt. eigenvalues -- 0.28479 0.28559 0.28754 0.29104 0.29320 Alpha virt. eigenvalues -- 0.29516 0.29816 0.29897 0.30034 0.30371 Alpha virt. eigenvalues -- 0.30741 0.30917 0.31036 0.31573 0.31724 Alpha virt. eigenvalues -- 0.31882 0.32182 0.32252 0.32696 0.33017 Alpha virt. eigenvalues -- 0.33452 0.33919 0.34059 0.34150 0.34281 Alpha virt. eigenvalues -- 0.34528 0.34967 0.35096 0.35442 0.35756 Alpha virt. eigenvalues -- 0.36205 0.36252 0.36702 0.36818 0.37427 Alpha virt. eigenvalues -- 0.37677 0.38329 0.38543 0.38737 0.38981 Alpha virt. eigenvalues -- 0.39309 0.39415 0.39857 0.40275 0.40775 Alpha virt. eigenvalues -- 0.40890 0.41151 0.41535 0.41840 0.41957 Alpha virt. eigenvalues -- 0.42063 0.42234 0.42598 0.43014 0.43309 Alpha virt. eigenvalues -- 0.43962 0.44061 0.44513 0.44808 0.45236 Alpha virt. eigenvalues -- 0.45523 0.45592 0.45912 0.46497 0.46759 Alpha virt. eigenvalues -- 0.47080 0.47370 0.47587 0.47774 0.48184 Alpha virt. eigenvalues -- 0.48392 0.48566 0.48983 0.49410 0.49736 Alpha virt. eigenvalues -- 0.50124 0.50184 0.50453 0.51103 0.51540 Alpha virt. eigenvalues -- 0.51732 0.52041 0.52175 0.52340 0.52969 Alpha virt. eigenvalues -- 0.53576 0.53978 0.54102 0.54651 0.55163 Alpha virt. eigenvalues -- 0.55514 0.55652 0.56057 0.56264 0.56668 Alpha virt. eigenvalues -- 0.56776 0.57029 0.57993 0.58345 0.58536 Alpha virt. eigenvalues -- 0.58875 0.59690 0.59785 0.59996 0.60394 Alpha virt. eigenvalues -- 0.60449 0.60813 0.61048 0.61637 0.62153 Alpha virt. eigenvalues -- 0.62304 0.62477 0.62829 0.63246 0.63739 Alpha virt. eigenvalues -- 0.63834 0.64097 0.64631 0.65134 0.65285 Alpha virt. eigenvalues -- 0.65602 0.66013 0.66201 0.66599 0.66859 Alpha virt. eigenvalues -- 0.67396 0.67571 0.67888 0.67982 0.68355 Alpha virt. eigenvalues -- 0.68671 0.69118 0.69406 0.69750 0.69904 Alpha virt. eigenvalues -- 0.70164 0.70860 0.71225 0.71372 0.72137 Alpha virt. eigenvalues -- 0.72394 0.72712 0.73081 0.73398 0.73956 Alpha virt. eigenvalues -- 0.74014 0.74296 0.74422 0.74637 0.74943 Alpha virt. eigenvalues -- 0.75300 0.75565 0.75821 0.76483 0.76764 Alpha virt. eigenvalues -- 0.77025 0.77249 0.77554 0.78106 0.78230 Alpha virt. eigenvalues -- 0.78396 0.78756 0.79073 0.79420 0.79742 Alpha virt. eigenvalues -- 0.79887 0.80464 0.81077 0.81199 0.81727 Alpha virt. eigenvalues -- 0.81914 0.82155 0.82502 0.82754 0.83080 Alpha virt. eigenvalues -- 0.83467 0.83626 0.83829 0.84400 0.84566 Alpha virt. eigenvalues -- 0.85160 0.85558 0.85878 0.86186 0.87013 Alpha virt. eigenvalues -- 0.87101 0.87355 0.87946 0.88033 0.88520 Alpha virt. eigenvalues -- 0.88834 0.89111 0.89209 0.89393 0.89993 Alpha virt. eigenvalues -- 0.90069 0.90320 0.90762 0.90955 0.91273 Alpha virt. eigenvalues -- 0.91473 0.91900 0.92514 0.92939 0.93241 Alpha virt. eigenvalues -- 0.93444 0.93770 0.93858 0.94728 0.94862 Alpha virt. eigenvalues -- 0.95221 0.95489 0.95752 0.96401 0.96555 Alpha virt. eigenvalues -- 0.96818 0.97123 0.97801 0.98034 0.98320 Alpha virt. eigenvalues -- 0.98856 0.99380 0.99712 0.99961 1.00350 Alpha virt. eigenvalues -- 1.00538 1.00702 1.01134 1.01963 1.02617 Alpha virt. eigenvalues -- 1.02867 1.03172 1.03276 1.03930 1.04291 Alpha virt. eigenvalues -- 1.04683 1.05192 1.05653 1.05947 1.06154 Alpha virt. eigenvalues -- 1.06566 1.07384 1.07684 1.08120 1.08623 Alpha virt. eigenvalues -- 1.09010 1.09758 1.10091 1.10336 1.10937 Alpha virt. eigenvalues -- 1.11009 1.11718 1.11929 1.12365 1.12683 Alpha virt. eigenvalues -- 1.13613 1.14397 1.15384 1.15673 1.16071 Alpha virt. eigenvalues -- 1.16563 1.17435 1.17658 1.18160 1.18629 Alpha virt. eigenvalues -- 1.18855 1.19190 1.20108 1.20319 1.20929 Alpha virt. eigenvalues -- 1.21291 1.21457 1.22642 1.23025 1.23379 Alpha virt. eigenvalues -- 1.23693 1.24518 1.24861 1.25543 1.25763 Alpha virt. eigenvalues -- 1.26573 1.27055 1.27446 1.27785 1.28479 Alpha virt. eigenvalues -- 1.29636 1.30073 1.30286 1.31000 1.31223 Alpha virt. eigenvalues -- 1.32274 1.32895 1.33551 1.34125 1.34147 Alpha virt. eigenvalues -- 1.34885 1.35404 1.35769 1.36560 1.36995 Alpha virt. eigenvalues -- 1.37270 1.38856 1.39095 1.39516 1.40093 Alpha virt. eigenvalues -- 1.40536 1.41485 1.41852 1.42385 1.42483 Alpha virt. eigenvalues -- 1.43265 1.43719 1.43961 1.44310 1.44778 Alpha virt. eigenvalues -- 1.45600 1.45689 1.45980 1.46754 1.47524 Alpha virt. eigenvalues -- 1.48101 1.48407 1.49401 1.49614 1.50598 Alpha virt. eigenvalues -- 1.50818 1.51913 1.52119 1.52551 1.52875 Alpha virt. eigenvalues -- 1.53449 1.53678 1.54658 1.56261 1.56778 Alpha virt. eigenvalues -- 1.57423 1.57713 1.58004 1.58477 1.59489 Alpha virt. eigenvalues -- 1.60620 1.61080 1.61636 1.62407 1.64067 Alpha virt. eigenvalues -- 1.64696 1.65272 1.67060 1.67506 1.67765 Alpha virt. eigenvalues -- 1.68419 1.68837 1.69400 1.71138 1.71588 Alpha virt. eigenvalues -- 1.71751 1.72921 1.73150 1.73875 1.74347 Alpha virt. eigenvalues -- 1.76119 1.77253 1.77565 1.77947 1.79584 Alpha virt. eigenvalues -- 1.79916 1.80137 1.80682 1.81781 1.82391 Alpha virt. eigenvalues -- 1.83823 1.84634 1.85266 1.86437 1.87171 Alpha virt. eigenvalues -- 1.87556 1.88259 1.88876 1.89331 1.90427 Alpha virt. eigenvalues -- 1.90535 1.91402 1.93070 1.94570 1.95851 Alpha virt. eigenvalues -- 1.96711 1.97068 1.98496 1.99550 1.99834 Alpha virt. eigenvalues -- 2.00211 2.01323 2.02062 2.02656 2.03979 Alpha virt. eigenvalues -- 2.04738 2.04894 2.06306 2.06582 2.07329 Alpha virt. eigenvalues -- 2.08446 2.08951 2.09632 2.10168 2.10966 Alpha virt. eigenvalues -- 2.11790 2.12848 2.14404 2.15493 2.17136 Alpha virt. eigenvalues -- 2.17325 2.18219 2.18897 2.19413 2.20294 Alpha virt. eigenvalues -- 2.22059 2.23913 2.25461 2.26225 2.27317 Alpha virt. eigenvalues -- 2.27976 2.29676 2.30784 2.31085 2.31762 Alpha virt. eigenvalues -- 2.33249 2.34759 2.36295 2.37130 2.37680 Alpha virt. eigenvalues -- 2.38640 2.39395 2.40431 2.41805 2.42208 Alpha virt. eigenvalues -- 2.43309 2.45504 2.46045 2.46479 2.47929 Alpha virt. eigenvalues -- 2.48401 2.49609 2.50730 2.51566 2.53295 Alpha virt. eigenvalues -- 2.53656 2.54647 2.55053 2.56115 2.56511 Alpha virt. eigenvalues -- 2.58038 2.59326 2.61200 2.61918 2.62714 Alpha virt. eigenvalues -- 2.64395 2.65503 2.67205 2.68076 2.68462 Alpha virt. eigenvalues -- 2.69411 2.70966 2.71948 2.74807 2.76321 Alpha virt. eigenvalues -- 2.77760 2.79494 2.80521 2.83462 2.84160 Alpha virt. eigenvalues -- 2.84458 2.86083 2.89324 2.89473 2.90042 Alpha virt. eigenvalues -- 2.90208 2.90528 2.91600 2.92111 2.92767 Alpha virt. eigenvalues -- 2.93859 2.94539 2.94952 2.96249 2.96764 Alpha virt. eigenvalues -- 2.97203 2.97596 2.98401 2.99133 2.99316 Alpha virt. eigenvalues -- 3.02134 3.02689 3.04443 3.04622 3.05561 Alpha virt. eigenvalues -- 3.08340 3.08673 3.09812 3.10673 3.11492 Alpha virt. eigenvalues -- 3.12389 3.13587 3.14529 3.14925 3.15868 Alpha virt. eigenvalues -- 3.16139 3.17096 3.17983 3.19356 3.19523 Alpha virt. eigenvalues -- 3.19879 3.20701 3.22495 3.23590 3.24240 Alpha virt. eigenvalues -- 3.25091 3.26757 3.27582 3.28396 3.28957 Alpha virt. eigenvalues -- 3.30173 3.30598 3.30810 3.32118 3.32308 Alpha virt. eigenvalues -- 3.33580 3.33900 3.34588 3.35727 3.36607 Alpha virt. eigenvalues -- 3.36822 3.37484 3.38118 3.38852 3.40337 Alpha virt. eigenvalues -- 3.40501 3.40934 3.41433 3.42114 3.42322 Alpha virt. eigenvalues -- 3.43229 3.43548 3.44520 3.45141 3.45549 Alpha virt. eigenvalues -- 3.45831 3.46651 3.46987 3.47833 3.48668 Alpha virt. eigenvalues -- 3.48698 3.49143 3.49893 3.50169 3.50919 Alpha virt. eigenvalues -- 3.51553 3.52701 3.53433 3.54024 3.54977 Alpha virt. eigenvalues -- 3.55107 3.56048 3.56744 3.57521 3.58297 Alpha virt. eigenvalues -- 3.58999 3.59206 3.59602 3.60326 3.60769 Alpha virt. eigenvalues -- 3.61069 3.61485 3.62347 3.62640 3.62981 Alpha virt. eigenvalues -- 3.64261 3.64467 3.65147 3.65537 3.66481 Alpha virt. eigenvalues -- 3.66501 3.66966 3.67644 3.68362 3.68567 Alpha virt. eigenvalues -- 3.69623 3.70164 3.70217 3.70794 3.71675 Alpha virt. eigenvalues -- 3.72762 3.72923 3.73058 3.73667 3.75176 Alpha virt. eigenvalues -- 3.75250 3.76665 3.77700 3.78259 3.78742 Alpha virt. eigenvalues -- 3.79005 3.79477 3.80292 3.81251 3.81899 Alpha virt. eigenvalues -- 3.82927 3.83970 3.84967 3.85232 3.86067 Alpha virt. eigenvalues -- 3.86913 3.88181 3.88710 3.89162 3.89624 Alpha virt. eigenvalues -- 3.90600 3.91064 3.92443 3.93195 3.93945 Alpha virt. eigenvalues -- 3.94364 3.95975 3.98273 3.98992 3.99123 Alpha virt. eigenvalues -- 4.02065 4.02347 4.02642 4.03546 4.05028 Alpha virt. eigenvalues -- 4.06321 4.06956 4.08163 4.08392 4.08746 Alpha virt. eigenvalues -- 4.09144 4.09745 4.10686 4.12106 4.13365 Alpha virt. eigenvalues -- 4.14326 4.14528 4.17121 4.17766 4.18140 Alpha virt. eigenvalues -- 4.19828 4.21470 4.21607 4.23058 4.24722 Alpha virt. eigenvalues -- 4.26651 4.27014 4.31036 4.33168 4.34572 Alpha virt. eigenvalues -- 4.37932 4.41449 4.43409 4.45220 4.52316 Alpha virt. eigenvalues -- 4.52822 4.53740 4.55925 4.58277 4.60746 Alpha virt. eigenvalues -- 4.66175 4.69560 4.70628 4.77197 4.80701 Alpha virt. eigenvalues -- 4.82254 4.83218 4.83473 4.86268 4.87984 Alpha virt. eigenvalues -- 4.91043 4.97057 5.00297 5.02707 5.04835 Alpha virt. eigenvalues -- 5.06466 5.08153 5.09491 5.11209 5.12308 Alpha virt. eigenvalues -- 5.12598 5.14353 5.16178 5.18787 5.19543 Alpha virt. eigenvalues -- 5.22667 5.24263 5.27744 5.29923 5.30814 Alpha virt. eigenvalues -- 5.34290 5.36965 5.39204 5.42583 5.48247 Alpha virt. eigenvalues -- 5.54406 5.55823 5.62103 5.64924 5.72499 Alpha virt. eigenvalues -- 5.76095 5.81651 5.97114 5.99557 6.39323 Alpha virt. eigenvalues -- 6.47147 6.54172 6.65909 6.80986 6.87957 Alpha virt. eigenvalues -- 7.01903 7.14950 7.19118 7.30841 7.54407 Alpha virt. eigenvalues -- 8.20393 8.27875 8.28588 8.29257 8.31302 Alpha virt. eigenvalues -- 8.32287 8.37007 8.37607 8.38033 8.39673 Alpha virt. eigenvalues -- 8.42249 8.43267 8.44429 8.45218 8.45627 Alpha virt. eigenvalues -- 8.48793 8.51227 8.51394 8.52345 8.53288 Alpha virt. eigenvalues -- 8.54244 8.54966 8.55863 8.57236 8.57470 Alpha virt. eigenvalues -- 8.58885 8.60080 8.60878 8.61958 8.64423 Alpha virt. eigenvalues -- 8.68263 8.69008 8.69640 8.71531 8.71892 Alpha virt. eigenvalues -- 8.73158 8.73406 8.76659 8.78060 8.78879 Alpha virt. eigenvalues -- 8.79288 8.80704 8.81603 8.83694 8.86486 Alpha virt. eigenvalues -- 8.87064 8.88571 8.90272 8.92529 8.93304 Alpha virt. eigenvalues -- 8.97175 9.00193 9.10031 9.17173 9.21470 Alpha virt. eigenvalues -- 9.23613 9.27435 9.30469 9.52886 9.60775 Alpha virt. eigenvalues -- 9.78000 9.82848 17.41040 17.80340 17.91793 Alpha virt. eigenvalues -- 23.78313 23.81091 23.94337 23.98898 24.06067 Alpha virt. eigenvalues -- 24.08116 24.09940 24.10362 24.11470 24.13480 Alpha virt. eigenvalues -- 24.14447 24.15212 24.16433 24.18353 24.22005 Alpha virt. eigenvalues -- 24.23983 24.25570 24.26818 24.27925 24.32283 Alpha virt. eigenvalues -- 24.32781 24.36577 35.69393 35.70896 35.81237 Alpha virt. eigenvalues -- 35.83545 35.95129 50.27451 66.97187 67.01456 Alpha virt. eigenvalues -- 189.55256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.283477 -0.007123 0.000012 0.016551 -0.017579 -0.004391 2 F -0.007123 9.247650 0.000183 -0.004158 -0.001906 -0.001984 3 F 0.000012 0.000183 9.347068 0.002958 0.000672 0.000111 4 O 0.016551 -0.004158 0.002958 8.501919 0.054745 -0.026988 5 N -0.017579 -0.001906 0.000672 0.054745 6.861323 -0.343218 6 N -0.004391 -0.001984 0.000111 -0.026988 -0.343218 7.623480 7 N 0.000025 -0.000067 0.000855 -0.005330 0.068422 -0.033052 8 N -0.204770 0.000122 -0.000029 0.035034 -0.010418 0.006383 9 N 0.000055 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.005973 -0.002369 0.000994 0.018425 0.023594 0.237379 11 C -0.007899 -0.010899 -0.011101 -0.025926 0.269396 -0.159315 12 C 0.244387 -0.076312 -0.000920 -0.077508 -0.603413 -0.116842 13 C 0.154930 -0.123951 -0.037275 0.107156 -0.119573 -0.000064 14 C 0.203901 -0.032053 0.003535 -0.078014 0.005806 -0.044162 15 C -0.169942 -0.027543 -0.004357 0.115566 -0.004726 -0.001349 16 C -1.862085 0.030366 0.000158 0.032627 0.014799 -0.001507 17 C -3.635099 -0.001880 -0.000004 -0.064598 0.001087 0.023340 18 C 3.103008 0.005038 0.000010 -0.029965 0.010869 -0.021204 19 C -0.017467 -0.000000 -0.000000 -0.000227 -0.000238 0.000282 20 C 0.314314 -0.000045 -0.000002 0.011360 0.001575 -0.002490 21 C -0.246285 -0.000021 -0.000000 0.000368 0.000035 0.001499 22 C -0.037750 -0.000002 -0.000000 0.002857 -0.000314 0.000126 23 C -0.039842 -0.000001 0.000000 0.001372 -0.000923 0.000842 24 C -0.064532 -0.000004 0.000002 -0.006488 0.001095 -0.000091 25 C 0.357993 0.000056 -0.000002 0.027547 -0.000652 -0.006368 26 C -0.035270 0.025823 -0.057973 -0.059200 0.060090 0.113681 27 C 0.053094 0.025473 -0.031299 -0.042714 0.200878 0.066651 28 C 0.022113 -0.000446 0.264363 0.073425 0.056112 -0.004419 29 C -0.005898 0.083873 -0.173679 0.030517 0.037376 0.014058 30 C -0.028919 0.023845 0.026631 -0.015714 0.040989 -0.011081 31 C -0.115288 0.157774 0.022335 -0.057710 0.110996 0.000597 32 H 0.000448 -0.000058 -0.000027 0.001334 0.017585 -0.044447 33 H -0.000096 0.003477 -0.001054 -0.001581 -0.079656 0.005430 34 H 0.004660 -0.002044 0.000728 0.024981 -0.091787 0.118676 35 H -0.158835 0.021297 0.000178 -0.013635 -0.000433 -0.009944 36 H -0.203851 -0.000036 -0.000000 -0.000228 -0.000898 0.000658 37 H 0.016348 0.000003 0.000000 -0.000196 0.000295 -0.000206 38 H 0.000364 -0.000000 0.000000 0.000029 0.000003 0.000010 39 H 0.000159 0.000000 -0.000000 -0.000290 -0.000084 0.000391 40 H 0.000897 0.000044 -0.000012 0.001270 0.004533 -0.008971 41 H -0.000299 -0.001588 -0.025510 -0.001748 0.014434 -0.016407 42 H 0.000026 -0.001572 -0.015333 -0.000466 0.000147 -0.000151 43 H 0.001019 -0.025607 -0.001645 0.000144 -0.001762 0.000287 44 H -0.002388 0.001280 -0.000136 0.003567 0.028792 -0.021486 45 H -0.099228 -0.003442 0.000047 0.004694 -0.091548 0.046332 46 H -0.004502 -0.001352 0.000887 -0.012012 -0.002426 0.001734 47 H -0.012435 0.000489 -0.000251 0.000261 -0.000266 0.000496 48 H 0.000676 0.003012 -0.001545 0.004651 0.001164 -0.001857 7 8 9 10 11 12 1 S 0.000025 -0.204770 0.000055 0.005973 -0.007899 0.244387 2 F -0.000067 0.000122 0.000000 -0.002369 -0.010899 -0.076312 3 F 0.000855 -0.000029 0.000000 0.000994 -0.011101 -0.000920 4 O -0.005330 0.035034 0.000000 0.018425 -0.025926 -0.077508 5 N 0.068422 -0.010418 0.000000 0.023594 0.269396 -0.603413 6 N -0.033052 0.006383 -0.000000 0.237379 -0.159315 -0.116842 7 N 7.039830 -0.000381 0.000000 0.279608 0.064969 0.074507 8 N -0.000381 7.121387 0.000035 0.002423 0.002602 0.172532 9 N 0.000000 0.000035 7.049357 0.000000 -0.000000 -0.000002 10 C 0.279608 0.002423 0.000000 5.072932 -0.278699 -0.100976 11 C 0.064969 0.002602 -0.000000 -0.278699 6.402179 -1.208038 12 C 0.074507 0.172532 -0.000002 -0.100976 -1.208038 14.104242 13 C 0.006960 0.009825 -0.000007 -0.015156 0.284009 -2.397886 14 C 0.011408 -0.298825 0.000025 -0.029563 -0.058444 0.796509 15 C 0.001326 0.138438 -0.000000 0.002435 -0.023674 -0.181443 16 C 0.004510 0.389715 -0.000175 -0.018967 0.019475 0.105756 17 C -0.000458 0.090472 -0.000147 -0.005001 0.006603 -0.118513 18 C 0.000832 -0.273768 -0.004061 0.002408 -0.013619 -0.120723 19 C -0.000003 -0.002003 -0.321810 -0.000179 0.000068 0.000918 20 C 0.000088 -0.220637 0.032152 -0.001093 0.000260 0.010587 21 C -0.000076 -0.104341 0.001666 -0.000792 0.000469 -0.007730 22 C -0.000014 -0.030232 -0.054894 -0.000223 0.000267 0.004802 23 C 0.000001 0.018435 0.662704 -0.000108 -0.000084 0.005875 24 C -0.000005 0.045810 -0.032323 -0.000425 0.001100 -0.006448 25 C -0.000046 0.125494 0.004130 0.003520 -0.000658 0.037970 26 C -0.013701 0.040772 -0.000003 0.053634 0.211341 -1.885009 27 C -0.012010 -0.023780 0.000000 0.039316 0.020534 -1.546187 28 C 0.017050 -0.002399 0.000000 0.018771 -0.149822 0.273017 29 C -0.007683 0.000595 -0.000000 0.002465 0.066256 -0.319710 30 C 0.001290 -0.006276 0.000000 -0.005466 0.004000 -0.555155 31 C -0.006145 0.002044 -0.000000 -0.005114 0.016854 -0.886998 32 H -0.024301 0.000208 0.000000 0.413505 -0.036153 0.051458 33 H -0.006698 -0.000055 0.000000 -0.032671 0.371643 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-0.012435 0.000676 2 F -0.025607 0.001280 -0.003442 -0.001352 0.000489 0.003012 3 F -0.001645 -0.000136 0.000047 0.000887 -0.000251 -0.001545 4 O 0.000144 0.003567 0.004694 -0.012012 0.000261 0.004651 5 N -0.001762 0.028792 -0.091548 -0.002426 -0.000266 0.001164 6 N 0.000287 -0.021486 0.046332 0.001734 0.000496 -0.001857 7 N 0.000172 -0.006186 0.006181 -0.000070 0.000065 0.000245 8 N -0.000154 0.017523 -0.043551 -0.016893 0.013054 0.008832 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000237 0.006930 -0.034844 -0.001563 0.000306 0.001059 11 C 0.000865 0.038714 0.017429 0.005697 -0.001053 -0.009483 12 C 0.004909 0.422412 0.209743 -0.020798 -0.032822 0.020398 13 C 0.009171 -0.162668 -0.094965 -0.022021 -0.006022 0.010911 14 C -0.002528 0.022076 0.097472 0.022047 -0.111306 -0.163226 15 C 0.003685 0.011024 -0.083528 0.300776 0.559970 0.519128 16 C -0.003206 -0.014712 0.265019 0.046933 -0.001072 -0.099390 17 C -0.000049 -0.006786 0.073548 -0.008658 0.020051 -0.009728 18 C -0.000555 0.003873 -0.115492 -0.012573 -0.048327 0.003305 19 C 0.000000 0.000066 0.001731 0.000054 -0.000008 -0.000009 20 C -0.000019 -0.001089 0.005680 -0.001672 -0.003957 0.002787 21 C -0.000013 -0.000626 0.001494 0.002568 -0.002471 0.000170 22 C -0.000001 -0.000071 -0.000460 0.000747 -0.000275 0.000074 23 C 0.000001 -0.000037 0.005057 0.001158 -0.000245 -0.000147 24 C 0.000006 0.000338 0.005773 -0.000075 0.001938 -0.001648 25 C 0.000027 0.000148 -0.014538 0.007113 0.001339 -0.002465 26 C -0.003193 0.014023 -0.095586 0.039328 0.023142 0.014527 27 C 0.009279 -0.019766 0.015746 0.012105 -0.002044 0.030829 28 C -0.007482 -0.005354 0.005111 -0.009163 -0.009411 -0.005366 29 C -0.105415 0.007952 -0.001581 -0.001711 0.003109 0.011055 30 C 0.388459 0.036145 -0.011996 0.002273 0.004035 0.013664 31 C -0.019706 0.029888 -0.033922 -0.004915 0.018683 0.055500 32 H -0.000045 0.002151 -0.005651 -0.000145 0.000017 0.000037 33 H -0.000417 -0.025349 0.019981 0.000241 -0.000270 -0.000576 34 H 0.000143 -0.010422 0.038887 0.013742 -0.001132 -0.005601 35 H -0.005925 -0.028560 0.026542 0.008739 -0.034620 -0.017152 36 H -0.000003 -0.000850 -0.001046 -0.000685 0.001339 -0.000436 37 H 0.000000 0.000230 0.000340 0.000396 -0.000395 0.000016 38 H 0.000000 -0.000010 -0.000143 -0.000042 0.000033 -0.000000 39 H -0.000000 -0.000008 0.000020 0.000292 -0.000047 -0.000023 40 H 0.000003 0.001105 -0.005656 -0.008394 0.002295 0.001208 41 H 0.001282 0.001496 -0.007525 -0.003107 0.000049 -0.000132 42 H 0.000239 -0.000019 -0.000290 -0.000143 0.000096 -0.000717 43 H 0.686931 -0.002934 0.000822 0.000323 0.000212 -0.001846 44 H -0.002934 0.766474 -0.127590 -0.003879 0.001766 0.003931 45 H 0.000822 -0.127590 0.877007 0.009781 -0.005009 -0.007284 46 H 0.000323 -0.003879 0.009781 0.681794 -0.028660 -0.051078 47 H 0.000212 0.001766 -0.005009 -0.028660 0.618504 -0.005221 48 H -0.001846 0.003931 -0.007284 -0.051078 -0.005221 0.648169 Mulliken charges: 1 1 S -0.802655 2 F -0.303343 3 F -0.309571 4 O -0.548666 5 N 0.485011 6 N -0.380449 7 N -0.463028 8 N -0.028710 9 N -0.327203 10 C 0.351347 11 C 0.222226 12 C -0.508520 13 C 0.022545 14 C -0.074406 15 C -0.460173 16 C 1.222279 17 C 0.725595 18 C -0.345071 19 C -0.838274 20 C 0.818983 21 C -0.202862 22 C -0.357024 23 C 1.228274 24 C -0.526838 25 C 0.019534 26 C 0.539827 27 C -0.301555 28 C -0.072415 29 C 0.153160 30 C -0.362938 31 C 0.202370 32 H -0.009037 33 H 0.013279 34 H 0.565429 35 H 0.090518 36 H 0.015950 37 H 0.013487 38 H 0.053300 39 H 0.066323 40 H -0.038435 41 H 0.009658 42 H 0.074392 43 H 0.074762 44 H 0.019022 45 H 0.150444 46 H 0.057809 47 H 0.036072 48 H 0.029579 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.802655 2 F -0.303343 3 F -0.309571 4 O 0.016763 5 N 0.485011 6 N -0.380449 7 N -0.463028 8 N -0.028710 9 N -0.327203 10 C 0.342310 11 C 0.235505 12 C -0.339054 13 C 0.022545 14 C 0.016112 15 C -0.336714 16 C 1.222279 17 C 0.741545 18 C -0.345071 19 C -0.838274 20 C 0.818983 21 C -0.189375 22 C -0.303724 23 C 1.228274 24 C -0.460515 25 C -0.018900 26 C 0.539827 27 C -0.291897 28 C -0.072415 29 C 0.227552 30 C -0.288176 31 C 0.202370 Electronic spatial extent (au): = 99958.2534 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3334 Y= 0.9164 Z= -3.2402 Tot= 12.7849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.5503 YY= -195.3627 ZZ= -237.4691 XY= -100.3972 XZ= -92.5214 YZ= -4.8095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5770 YY= 16.7647 ZZ= -25.3417 XY= -100.3972 XZ= -92.5214 YZ= -4.8095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.9074 YYY= -5139.4881 ZZZ= -3982.9500 XYY= -1036.4386 XXY= -1694.6658 XXZ= -1226.9700 XZZ= -1029.4589 YZZ= -1557.1054 YYZ= -1193.9779 XYZ= -577.1797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4158.8173 YYYY= -94719.1883 ZZZZ= -60096.8987 XXXY= -2298.5559 XXXZ= -2928.5744 YYYX= -12092.3657 YYYZ= -27311.0060 ZZZX= -12764.7490 ZZZY= -24071.8806 XXYY= -16306.3239 XXZZ= -11075.1200 YYZZ= -21667.0170 XXYZ= -8494.8256 YYXZ= -5114.3029 ZZXY= -5559.8016 N-N= 3.119160849415D+03 E-N=-1.044508974590D+04 KE= 1.788388381847D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\22-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,-2.965486,7.97 9603,6.699425\F,0,-1.992928,10.817312,2.79\F,0,2.391721,9.344666,-0.04 1141\O,0,1.083765,8.428165,4.480961\N,0,1.110813,11.214838,5.090537\N, 0,2.125981,10.941476,5.938229\N,0,2.680503,12.652114,4.565141\N,0,-0.4 89386,7.380085,6.492349\N,0,3.766337,4.199552,11.972101\C,0,3.039765,1 1.828161,5.583324\C,0,1.458923,12.232377,4.28168\C,0,-0.109654,10.4390 76,5.114307\C,0,-0.05314,9.196324,4.182762\C,0,-1.35256,8.344645,4.379 813\C,0,-1.369928,7.119548,3.456023\C,0,-1.475388,7.895772,5.810366\C, 0,-2.183656,7.277684,8.054405\C,0,-0.864064,7.030349,7.772209\C,0,2.98 1157,4.681601,11.262026\C,0,0.123594,6.433524,8.681911\C,0,-0.110602,6 .362707,10.063658\C,0,0.820012,5.786812,10.91281\C,0,2.016297,5.273467 ,10.389818\C,0,2.265863,5.345459,9.012165\C,0,1.325423,5.920762,8.1718 75\C,0,0.072056,9.64587,2.730913\C,0,1.188584,9.284524,1.974889\C,0,1. 303367,9.709071,0.65985\C,0,0.339649,10.492823,0.044273\C,0,-0.778889, 10.860404,0.785717\C,0,-0.891559,10.436086,2.100025\H,0,3.997562,11.88 5218,6.083306\H,0,0.8004,12.633049,3.523731\H,0,0.898005,7.980131,5.33 0228\H,0,-2.210837,8.979664,4.144131\H,0,-2.73385,7.070066,8.960987\H, 0,-1.020684,6.776071,10.485699\H,0,0.630822,5.739514,11.979775\H,0,3.1 90785,4.948412,8.607666\H,0,1.513897,5.969603,7.105309\H,0,1.961103,8. 671646,2.422043\H,0,0.462832,10.805713,-0.986427\H,0,-1.565315,11.4717 04,0.356968\H,0,-0.941792,11.087784,4.83646\H,0,-0.251483,10.115235,6. 146728\H,0,-0.490346,6.497009,3.635663\H,0,-2.265412,6.51978,3.637634\ H,0,-1.371616,7.427554,2.407631\\Version=ES64L-G16RevA.03\HF=-1794.607 6713\RMSD=1.676e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 1 days 6 hours 57 minutes 49.8 seconds. Elapsed time: 0 days 7 hours 45 minutes 16.6 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 22 14:25:25 2024.