Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-76189.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= 76191. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Isavuconazole_GALJUC_2113413_APFD_opt_methanol_UV.chk ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=metha nol) ---------------------------------------------------------------------- 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=3,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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 -2.99548 7.98413 6.70614 F -2.01457 10.79667 2.82424 F 2.46342 9.47674 0.05401 O 1.04919 8.3942 4.50704 N 1.08313 11.15973 5.09571 N 2.10841 10.87518 5.92518 N 2.70149 12.48926 4.45448 N -0.52941 7.3615 6.47653 N 3.81504 4.26463 11.91276 C 3.05115 11.69931 5.50249 C 1.45473 12.11445 4.22462 C -0.1445 10.40404 5.14451 C -0.08415 9.16763 4.20468 C -1.38767 8.32192 4.37247 C -1.37657 7.09966 3.44725 C -1.51966 7.87414 5.79996 C -2.20143 7.29665 8.06184 C -0.88816 7.03574 7.76456 C 3.01616 4.73681 11.21117 C 0.1118 6.45076 8.66416 C -0.08984 6.41747 10.05239 C 0.8573 5.8531 10.89201 C 2.0346 5.31632 10.34944 C 2.25195 5.35132 8.96467 C 1.29523 5.915 8.13422 C 0.06268 9.64458 2.76871 C 1.20346 9.32369 2.03318 C 1.3503 9.80076 0.73858 C 0.39382 10.59994 0.12834 C -0.74969 10.92643 0.8516 C -0.89428 10.44827 2.14499 H 4.02424 11.73532 5.97344 H 0.79384 12.50117 3.46205 H 0.8503 7.94221 5.35218 H -2.24256 8.9566 4.12528 H -2.73956 7.10431 8.9795 H -0.98569 6.85202 10.48458 H 0.69752 5.83268 11.9651 H 3.16396 4.93498 8.54919 H 1.45467 5.93726 7.06154 H 1.97249 8.70637 2.48079 H 0.54299 10.95599 -0.88529 H -1.53023 11.54796 0.4256 H -0.97483 11.05715 4.87391 H -0.27667 10.07884 6.17762 H -0.49825 6.4829 3.65094 H -2.27362 6.49457 3.60125 H -1.34644 7.41266 2.40035 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706141 2 9 0 -2.014574 10.796672 2.824238 3 9 0 2.463419 9.476744 0.054010 4 8 0 1.049185 8.394198 4.507040 5 7 0 1.083133 11.159730 5.095708 6 7 0 2.108410 10.875179 5.925182 7 7 0 2.701494 12.489256 4.454481 8 7 0 -0.529409 7.361503 6.476528 9 7 0 3.815038 4.264634 11.912755 10 6 0 3.051151 11.699307 5.502493 11 6 0 1.454726 12.114446 4.224618 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084153 9.167633 4.204679 14 6 0 -1.387671 8.321919 4.372471 15 6 0 -1.376571 7.099657 3.447253 16 6 0 -1.519660 7.874141 5.799959 17 6 0 -2.201429 7.296652 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736812 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089837 6.417471 10.052388 22 6 0 0.857304 5.853098 10.892014 23 6 0 2.034603 5.316316 10.349437 24 6 0 2.251947 5.351318 8.964666 25 6 0 1.295232 5.914997 8.134223 26 6 0 0.062677 9.644583 2.768714 27 6 0 1.203456 9.323690 2.033176 28 6 0 1.350297 9.800761 0.738578 29 6 0 0.393821 10.599939 0.128343 30 6 0 -0.749689 10.926431 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024244 11.735318 5.973438 33 1 0 0.793839 12.501174 3.462053 34 1 0 0.850299 7.942211 5.352176 35 1 0 -2.242558 8.956601 4.125284 36 1 0 -2.739556 7.104313 8.979503 37 1 0 -0.985687 6.852017 10.484583 38 1 0 0.697522 5.832684 11.965099 39 1 0 3.163961 4.934984 8.549188 40 1 0 1.454671 5.937255 7.061541 41 1 0 1.972487 8.706369 2.480785 42 1 0 0.542985 10.955987 -0.885293 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974826 11.057145 4.873913 45 1 0 -0.276665 10.078841 6.177621 46 1 0 -0.498250 6.482897 3.650943 47 1 0 -2.273617 6.494573 3.601252 48 1 0 -1.346436 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733743 5.428517 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414144 3.858390 5.491480 2.827693 0.000000 6 N 5.917575 5.159556 6.045851 3.047680 1.349144 7 N 7.604049 5.269139 5.338169 4.416151 2.190412 8 N 2.553797 5.229276 7.394593 2.727142 4.351262 9 N 9.344871 12.619550 13.023932 8.918960 10.073618 10 C 7.198123 5.800808 5.913644 3.990306 2.080796 11 C 6.559095 3.966565 5.036755 3.752928 1.344753 12 C 4.052489 3.005828 5.794334 2.422953 1.442408 13 C 4.016688 2.878526 4.879931 1.405019 2.474862 14 C 2.853971 2.985705 5.900307 2.441639 3.831594 15 C 3.744797 3.803040 5.648908 2.946740 5.025111 16 C 1.735309 4.200124 7.172809 2.922510 4.250364 17 C 1.714952 6.302184 9.520448 4.940414 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184144 11.505255 12.134857 7.886118 9.076860 20 C 3.979981 7.583738 9.424505 4.683722 5.987631 21 C 4.700483 8.667651 10.763170 5.996308 6.959422 22 C 6.075093 9.888155 11.540050 6.874729 7.861839 23 C 6.759627 10.151786 11.112554 6.676676 7.915330 24 C 6.290318 9.249861 9.821591 5.529574 7.076200 25 C 4.973019 7.936089 8.907331 4.400390 6.065046 26 C 5.254781 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572761 28 C 7.602479 4.082178 1.346351 4.033658 4.571953 29 C 7.848388 3.620348 2.355913 4.946492 5.046111 30 C 6.926491 2.346925 3.614113 4.796912 4.628832 31 C 5.593848 1.355670 4.073100 3.684499 3.622581 32 H 7.992791 6.875016 6.525102 4.707906 3.122794 33 H 6.729537 3.346538 4.852776 4.245521 2.133540 34 H 4.077372 4.769268 5.746957 0.978827 3.236111 35 H 2.858916 2.265074 6.244361 3.361191 4.105572 36 H 2.451072 7.214319 10.600179 6.001774 6.792880 37 H 4.426914 8.677546 11.295237 6.500004 7.202526 38 H 6.776696 10.749511 12.580604 7.893520 8.701416 39 H 7.115673 9.692867 9.658488 5.725155 7.416457 40 H 4.911194 7.321498 7.915241 3.567417 5.592565 41 H 6.561700 4.514862 2.593015 2.248477 3.694287 42 H 8.887209 4.508560 2.599715 5.991348 6.008797 43 H 7.368379 2.559783 4.514116 5.766953 5.365657 44 H 4.108952 2.313026 6.127859 3.364893 2.072417 45 H 3.472616 3.844579 6.735666 2.717856 2.046438 46 H 4.221858 4.646648 5.538279 2.603945 5.144014 47 H 3.518552 4.379373 6.626898 3.933197 5.938422 48 H 4.646045 3.475287 4.927551 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389152 0.000000 9 N 9.080909 11.158416 7.616914 0.000000 10 C 1.321595 1.358164 5.708388 9.846286 0.000000 11 C 2.203407 1.322025 5.621242 11.238241 2.086595 12 C 2.430439 3.594993 3.343565 9.958882 3.466709 13 C 3.268513 4.342282 2.936266 9.932649 4.233654 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704366 6.833220 3.156383 10.327385 6.707124 16 C 4.710075 6.397479 1.304278 8.879967 5.967637 17 C 5.995488 8.000926 2.305009 7.760191 7.315957 18 C 5.206147 7.320040 1.376169 6.856136 6.510291 19 C 8.151396 10.288454 6.471240 1.163345 9.003698 20 C 5.573502 7.803289 2.454857 5.389479 6.795819 21 C 6.460440 8.717492 3.724405 4.831534 7.646250 22 C 7.173283 9.427696 4.867728 3.509034 8.248519 23 C 7.104959 9.308400 5.075074 2.592286 8.078911 24 C 6.306513 8.455414 4.238822 3.509325 7.274774 25 C 5.490403 7.664134 2.858259 4.832228 6.592988 26 C 3.957610 4.230524 4.394417 11.253335 4.541631 27 C 4.286464 4.257657 5.157167 11.402653 4.592787 28 C 5.350698 4.781388 6.512092 12.711644 5.402987 29 C 6.051356 5.254555 7.186047 13.809894 6.095203 30 C 5.823448 5.228175 6.663108 13.695449 6.055947 31 C 4.846469 4.735923 5.331369 12.482959 5.329573 32 H 2.100616 2.150656 6.333965 9.546223 1.081664 33 H 3.230938 2.150396 6.103627 12.181240 3.146719 34 H 3.242450 4.990831 1.872160 8.084272 4.356847 35 H 5.084437 6.085365 3.317765 10.924913 6.119027 36 H 6.859379 8.892607 3.348997 7.722075 8.169202 37 H 6.822566 9.040791 4.065989 5.637481 8.038252 38 H 7.993620 10.234024 5.828127 3.490047 9.040028 39 H 6.579173 8.605087 4.881075 3.490967 7.419646 40 H 5.108990 7.161009 2.511433 5.648298 6.179047 41 H 4.072601 4.328644 4.902460 10.587071 4.387700 42 H 6.988537 5.960139 8.262370 14.807787 6.902697 43 H 6.628553 5.918224 7.425753 14.614153 6.840086 44 H 3.262610 3.967643 4.052720 10.891570 4.125043 45 H 2.527145 4.201041 2.745387 9.134484 3.762455 46 H 5.590973 6.852765 2.959198 9.580328 6.575517 47 H 6.617592 7.836833 3.472901 10.541605 7.684864 48 H 6.029048 6.810066 4.157567 11.271056 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811080 3.913770 2.553539 1.532996 0.000000 16 C 5.413766 2.953141 2.505737 1.501882 2.481033 17 C 7.162602 4.732609 4.781329 3.914692 4.691865 18 C 6.619176 4.331635 4.226596 3.661970 4.345315 19 C 10.280054 8.883221 8.850711 8.889015 9.228087 20 C 7.320540 5.299245 5.225585 4.916118 5.463735 21 C 8.294824 6.323207 6.462130 6.129662 6.763791 22 C 9.166000 7.399219 7.522827 7.323895 7.872012 23 C 9.168655 7.597674 7.555119 7.514634 7.902946 24 C 8.297199 6.772481 6.532924 6.569592 6.831155 25 C 7.331004 5.582354 5.284284 5.209800 5.523553 26 C 3.187112 2.502818 1.520209 2.534756 3.001416 27 C 3.557228 3.558726 2.529371 3.631774 3.688153 28 C 4.185274 4.691545 3.804255 4.784205 4.697733 29 C 4.494299 5.048772 4.347008 5.135729 5.138232 30 C 4.200958 4.366714 3.844401 4.425721 4.666323 31 C 3.552300 3.092130 2.557080 3.118731 3.625147 32 H 3.131219 4.453972 5.157561 6.595696 7.552468 33 H 1.080664 2.847654 3.526310 4.801460 5.821279 34 H 4.363973 2.663331 1.921356 2.472349 3.049193 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080988 5.685917 5.840154 4.953272 5.697678 37 H 8.534397 6.468447 6.753668 6.299216 7.052526 38 H 9.997447 8.253889 8.482748 8.257864 8.857809 39 H 8.553833 7.242118 6.880430 7.045115 7.164634 40 H 6.797486 5.117078 4.578753 4.582208 4.736052 41 H 3.863162 3.802517 2.722929 3.875170 3.838199 42 H 5.318316 6.093916 5.431328 6.189493 6.109577 43 H 4.864502 5.049447 4.694522 5.099555 5.379723 44 H 2.728038 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988118 4.210844 2.772347 2.166489 1.092397 47 H 6.772894 4.711547 3.507581 2.172297 1.092947 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726432 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500747 3.716805 1.403195 22 C 5.971901 4.410169 3.771771 2.451251 2.424113 23 C 6.314507 5.205651 4.263865 1.428942 2.797194 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850546 6.217405 5.715644 10.202176 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751337 8.693168 29 C 6.577128 8.977048 8.524010 12.809451 9.495016 30 C 5.864772 8.201849 7.933824 12.641744 9.044876 31 C 4.513985 6.830116 6.574569 11.406489 7.713096 32 H 6.758229 7.926044 7.030347 8.799385 7.104487 33 H 5.676928 7.564173 7.156227 11.192537 8.008407 34 H 2.412851 4.131835 3.108616 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491458 1.081056 2.215508 6.611635 2.942249 37 H 4.824476 2.746892 2.727966 4.584412 2.163204 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409759 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647088 6.839883 42 H 7.644925 10.048568 9.603979 13.824587 10.567638 43 H 6.510054 8.765631 8.639021 13.542156 9.826065 44 H 3.359452 5.080230 4.953283 9.799768 6.063457 45 H 2.558978 3.872411 3.486077 8.044665 4.415513 46 H 2.756285 4.797814 4.168873 8.518039 5.050296 47 H 2.702956 4.532701 4.421029 9.433048 5.596886 48 H 3.435156 5.726858 5.396925 10.189357 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410863 1.386605 0.000000 26 C 7.968025 8.999711 8.949288 7.849513 6.649638 27 C 8.627078 9.520706 9.268767 8.057582 6.989305 28 C 10.013376 10.905015 10.627659 9.395693 8.354505 29 C 10.780243 11.773017 11.622375 10.444197 9.319621 30 C 10.267451 11.363581 11.376929 10.291427 9.073737 31 C 8.911871 10.034646 10.110800 9.076654 7.824030 32 H 7.864032 8.295927 8.019453 7.269384 6.781787 33 H 9.012483 9.970219 10.029842 9.139216 8.090630 34 H 5.029978 5.920663 5.768060 4.661269 3.470929 35 H 6.797937 8.064088 8.383666 7.524511 6.151334 36 H 2.940042 4.261530 5.278849 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085231 2.150528 40 H 3.400188 3.877687 3.395901 2.144961 1.084695 41 H 8.174436 8.951735 8.568080 7.305832 6.341277 42 H 11.858813 12.839129 12.658988 11.461002 10.359977 43 H 11.003259 12.152267 12.248427 11.207983 9.956726 44 H 7.009022 8.164334 8.484995 7.726758 6.498036 45 H 5.334262 6.431819 6.740004 6.042431 4.861764 46 H 6.414794 7.393733 7.255762 6.089311 4.861984 47 H 6.811167 7.960488 8.092407 7.110132 5.798312 48 H 7.818126 8.910501 8.888984 7.764516 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394763 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827352 2.431606 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386500 32 H 5.507762 5.412805 6.188397 6.973822 7.048256 33 H 3.029097 3.507974 3.875460 3.858540 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761831 4.048047 5.009091 5.062271 4.101935 36 H 7.271821 8.290020 9.587000 10.019006 9.199505 37 H 8.272371 9.073467 10.446843 11.099625 10.461875 38 H 9.975325 10.539743 11.925038 12.764315 12.310583 39 H 8.075405 8.097082 9.379275 10.520267 10.510323 40 H 5.840402 6.067578 7.410630 8.422307 8.265252 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084656 2.165338 43 H 3.413265 3.873592 3.383503 2.165428 1.084906 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108589 5.413743 46 H 3.330049 3.685523 4.786148 5.491315 5.257805 47 H 4.009233 4.748979 5.679660 6.002529 5.433625 48 H 2.665101 3.207616 3.966974 4.283604 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364384 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428309 4.984732 4.935575 0.000000 35 H 2.822147 7.099982 4.714189 3.478508 0.000000 36 H 7.829286 8.731072 8.488418 5.171715 5.219331 37 H 9.082415 8.324450 9.186709 5.558864 6.815400 38 H 10.966862 9.044787 10.806472 6.942924 8.936757 39 H 9.374400 7.322508 9.420385 4.961586 8.060693 40 H 7.073846 6.434610 7.515188 2.703154 5.604245 41 H 3.371245 5.057951 4.092999 3.176182 4.531401 42 H 3.392062 7.731023 4.620600 6.934213 6.071464 43 H 2.137768 7.852755 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684538 3.641789 2.565127 45 H 4.096348 4.613396 3.793150 2.552762 3.055527 46 H 4.260152 7.309915 6.158314 2.615793 3.063792 47 H 4.433394 8.529697 6.745956 3.862673 2.517371 48 H 3.079701 7.765083 5.621472 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726979 2.462552 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962770 2.477764 0.000000 41 H 8.185552 8.732136 9.991787 7.243512 5.377681 42 H 11.087140 12.184149 13.834908 11.494843 9.443040 43 H 9.714821 11.114475 13.068561 11.478657 9.188328 44 H 5.966156 7.011622 8.965303 8.253367 6.074656 45 H 4.771183 5.428170 7.243880 6.627330 4.575104 46 H 5.814049 6.860939 8.424835 6.308774 3.967846 47 H 5.432722 7.011902 8.900545 7.515427 5.117063 48 H 6.732094 8.111674 9.907496 8.018151 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956556 2.523309 0.000000 44 H 4.465407 5.956714 4.509640 0.000000 45 H 4.539709 7.164214 6.067576 1.773179 0.000000 46 H 3.523867 6.455241 6.092840 4.758837 4.400456 47 H 4.917000 6.925789 6.014494 4.911577 4.844840 48 H 3.563060 5.188500 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774221 1.773333 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): 0.2327120 0.0737523 0.0661742 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 3134.8718668208 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174608772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.90D-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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3100 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2199 1152. Error on total polarization charges = 0.02052 SCF Done: E(RAPFD) = -1794.66098846 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 0.12954325D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3100 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2199 1152. 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 6 was old state 7 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 6 New state 5 was old state 4 New state 6 was old state 5 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 134 NMult 120 NNew 14 Iteration 7 Dimension 140 NMult 134 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7842 1.0876 -1.5426 6.7461 0.6853 2 -0.2701 -0.0924 0.4797 0.3117 0.0352 3 -0.3005 0.3214 -0.6147 0.5714 0.0648 4 -0.0797 -0.4028 0.6616 0.6063 0.0726 5 0.1983 -0.1812 0.3063 0.1660 0.0201 6 0.1397 -0.3003 0.6704 0.5591 0.0699 7 0.2407 -0.2311 0.3718 0.2496 0.0316 8 -0.4258 0.2811 -0.1210 0.2750 0.0355 9 0.1564 -0.1236 -0.1467 0.0613 0.0079 10 0.0606 0.0905 -0.0652 0.0161 0.0021 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2721 -0.1654 0.2348 0.1565 0.6847 2 0.0464 0.0158 -0.0813 0.0090 0.0354 3 0.0510 -0.0545 0.1046 0.0165 0.0648 4 0.0153 0.0725 -0.1198 0.0198 0.0736 5 -0.0360 0.0330 -0.0558 0.0055 0.0202 6 -0.0268 0.0567 -0.1269 0.0200 0.0712 7 -0.0456 0.0436 -0.0707 0.0090 0.0315 8 0.0824 -0.0551 0.0234 0.0104 0.0357 9 -0.0303 0.0243 0.0285 0.0023 0.0080 10 -0.0117 -0.0174 0.0123 0.0006 0.0020 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5470 4.4582 -3.2101 2 -1.4547 0.0844 -0.7627 3 2.1878 1.0619 -0.5531 4 -2.8774 -0.7138 -0.4892 5 -1.2090 -0.6748 0.4203 6 -2.3231 0.0343 0.6175 7 -1.5781 -1.0689 0.4875 8 1.4343 1.6569 -0.7464 9 0.1024 -0.5806 0.4627 10 0.3504 0.1899 0.2678 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0833 -4.1005 7.6301 3.0441 4.9166 0.1477 2 -0.2058 0.5876 -1.8453 0.6872 0.6998 -1.0712 3 0.1638 -1.4552 2.9231 0.4729 1.0069 0.5839 4 -0.7349 2.1859 -1.6054 0.5794 0.1558 -1.1846 5 -0.1195 0.8479 -1.6140 -0.3446 -0.7042 -0.2123 6 0.0002 2.0265 -1.5347 -0.6340 -0.0920 -2.1162 7 -0.2208 1.0215 -2.4335 -0.2595 -1.0675 0.0147 8 0.3448 -1.3539 0.5139 0.8815 1.4633 -0.5931 9 -0.0799 0.7849 0.7705 -0.3074 -0.3126 0.7076 10 -0.1295 -0.4784 0.5702 -0.2765 0.0463 -0.1811 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 85.5529 188.1899 -190.3287 27.8047 89.67 2 -7.4765 1.5641 -11.2633 -5.7252 91.51 3 -23.6877 70.8106 -64.5675 -5.8149 90.75 4 -145.4310 129.9617 -130.5620 -48.6771 95.03 5 -6.3439 16.5701 -18.5541 -2.7760 91.14 6 17.4495 -75.1510 4.2833 -17.8061 92.39 7 -30.1041 34.5774 -38.1872 -11.2380 92.78 8 -13.6995 57.0087 -8.7978 11.5038 87.70 9 -3.7695 -4.7118 -6.0255 -4.8356 96.35 10 -4.6871 8.4376 -18.5466 -4.9321 110.67 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 6998.8102 -3428.9731 -3501.9116 22.6418 2 -277.8968 5.5180 258.7286 -4.5501 3 464.9413 -241.3816 -240.4065 -5.6156 4 -162.2513 -203.3446 228.8844 -45.5705 5 169.5739 -86.4702 -91.0461 -2.6474 6 229.4943 7.2935 -292.7216 -18.6446 7 268.6546 -174.6912 -128.1952 -11.4106 8 431.8869 -329.4008 -63.8738 12.8708 9 -11.3224 -50.7431 48.0087 -4.6856 10 -15.0141 -12.1588 12.3468 -4.9420 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4854 -0.1799 -0.3621 1.0275 0.6850 2 -0.0125 -0.0015 -0.0390 0.0530 0.0353 3 -0.0153 -0.0175 -0.0643 0.0971 0.0648 4 -0.0012 -0.0292 -0.0792 0.1096 0.0731 5 -0.0071 -0.0060 -0.0171 0.0302 0.0201 6 -0.0037 -0.0170 -0.0851 0.1058 0.0705 7 -0.0110 -0.0101 -0.0263 0.0474 0.0316 8 -0.0351 -0.0155 -0.0028 0.0534 0.0356 9 -0.0047 -0.0030 -0.0042 0.0119 0.0079 10 -0.0007 -0.0016 -0.0008 0.0031 0.0021 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1466 eV 299.00 nm f=0.6853 =0.000 113 -> 114 0.69877 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50860423 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 4.6132 eV 268.76 nm f=0.0352 =0.000 109 -> 114 0.38076 112 -> 114 0.19068 113 -> 115 0.48420 113 -> 116 0.16786 113 -> 117 -0.18905 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6252 eV 268.06 nm f=0.0648 =0.000 109 -> 114 -0.10956 112 -> 114 0.67065 113 -> 115 -0.15291 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8846 eV 253.83 nm f=0.0726 =0.000 109 -> 114 -0.36538 113 -> 115 0.45529 113 -> 116 -0.12562 113 -> 117 0.31664 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9437 eV 250.79 nm f=0.0201 =0.000 111 -> 114 0.69518 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1043 eV 242.90 nm f=0.0699 =0.000 110 -> 114 0.10413 110 -> 118 0.23404 112 -> 115 -0.36911 112 -> 116 0.44007 113 -> 116 -0.22921 113 -> 117 -0.11873 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1701 eV 239.81 nm f=0.0316 =0.000 106 -> 114 -0.16436 107 -> 114 0.12867 110 -> 114 0.63757 112 -> 116 -0.11054 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2748 eV 235.05 nm f=0.0355 =0.000 103 -> 114 -0.11786 106 -> 114 -0.31989 107 -> 114 0.45878 107 -> 115 0.10819 108 -> 114 -0.12466 109 -> 114 0.18301 110 -> 114 -0.19450 113 -> 116 -0.10180 113 -> 117 0.16716 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2937 eV 234.21 nm f=0.0079 =0.000 112 -> 115 -0.36843 113 -> 116 0.56234 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3573 eV 231.43 nm f=0.0021 =0.000 108 -> 114 -0.11194 110 -> 115 -0.11212 110 -> 118 0.12401 111 -> 115 -0.14913 112 -> 115 0.37417 112 -> 116 0.35977 112 -> 117 0.17787 113 -> 116 0.22913 113 -> 117 0.17459 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99870 -24.75939 -24.75275 -19.17542 -14.44965 Alpha occ. eigenvalues -- -14.38452 -14.37692 -14.36488 -14.35428 -10.30154 Alpha occ. eigenvalues -- -10.29829 -10.29351 -10.28851 -10.26976 -10.26040 Alpha occ. eigenvalues -- -10.25674 -10.25604 -10.25360 -10.24984 -10.24795 Alpha occ. eigenvalues -- -10.24380 -10.23871 -10.23695 -10.23355 -10.23316 Alpha occ. eigenvalues -- -10.22702 -10.22612 -10.22526 -10.22365 -10.22233 Alpha occ. eigenvalues -- -10.19593 -8.03182 -5.97759 -5.97394 -5.97155 Alpha occ. eigenvalues -- -1.26865 -1.26353 -1.11628 -1.06893 -1.01300 Alpha occ. eigenvalues -- -0.94375 -0.93744 -0.90850 -0.90749 -0.87469 Alpha occ. eigenvalues -- -0.85327 -0.83836 -0.82754 -0.80377 -0.79225 Alpha occ. eigenvalues -- -0.78433 -0.76650 -0.75620 -0.69913 -0.68537 Alpha occ. eigenvalues -- -0.66892 -0.65974 -0.65181 -0.65155 -0.63098 Alpha occ. eigenvalues -- -0.61891 -0.61424 -0.58608 -0.58298 -0.57012 Alpha occ. eigenvalues -- -0.56336 -0.55938 -0.54528 -0.53947 -0.52310 Alpha occ. eigenvalues -- -0.51201 -0.50575 -0.50090 -0.49433 -0.49220 Alpha occ. eigenvalues -- -0.48282 -0.47909 -0.46862 -0.46539 -0.46327 Alpha occ. eigenvalues -- -0.45493 -0.45344 -0.45212 -0.44675 -0.44303 Alpha occ. eigenvalues -- -0.43637 -0.42693 -0.42408 -0.41952 -0.40962 Alpha occ. eigenvalues -- -0.40283 -0.39879 -0.39658 -0.38941 -0.38552 Alpha occ. eigenvalues -- -0.38107 -0.37977 -0.37402 -0.36743 -0.36104 Alpha occ. eigenvalues -- -0.35713 -0.35523 -0.32133 -0.31874 -0.31074 Alpha occ. eigenvalues -- -0.30626 -0.30528 -0.30381 -0.29082 -0.28519 Alpha occ. eigenvalues -- -0.27836 -0.26389 -0.24981 Alpha virt. eigenvalues -- -0.07894 -0.04791 -0.03770 -0.03086 -0.01946 Alpha virt. eigenvalues -- -0.00897 -0.00601 -0.00063 0.00789 0.01140 Alpha virt. eigenvalues -- 0.01269 0.01464 0.01629 0.01739 0.02204 Alpha virt. eigenvalues -- 0.02937 0.03064 0.03220 0.03418 0.03482 Alpha virt. eigenvalues -- 0.03714 0.04228 0.04800 0.05021 0.05269 Alpha virt. eigenvalues -- 0.05802 0.05873 0.06217 0.06332 0.06888 Alpha virt. eigenvalues -- 0.07016 0.07226 0.07672 0.07969 0.08275 Alpha virt. eigenvalues -- 0.08460 0.08768 0.08920 0.09066 0.09536 Alpha virt. eigenvalues -- 0.09759 0.09988 0.10547 0.10657 0.10713 Alpha virt. eigenvalues -- 0.10966 0.11203 0.11431 0.11554 0.11834 Alpha virt. eigenvalues -- 0.11997 0.12392 0.12426 0.12742 0.12900 Alpha virt. eigenvalues -- 0.13032 0.13173 0.13267 0.13380 0.13532 Alpha virt. eigenvalues -- 0.13729 0.13947 0.14111 0.14203 0.14330 Alpha virt. eigenvalues -- 0.14637 0.14909 0.15008 0.15269 0.15580 Alpha virt. eigenvalues -- 0.15748 0.15822 0.16139 0.16206 0.16477 Alpha virt. eigenvalues -- 0.16665 0.16881 0.17112 0.17240 0.17621 Alpha virt. eigenvalues -- 0.17884 0.18036 0.18123 0.18352 0.18615 Alpha virt. eigenvalues -- 0.18922 0.19224 0.19327 0.19471 0.19666 Alpha virt. eigenvalues -- 0.19824 0.20240 0.20364 0.20911 0.21041 Alpha virt. eigenvalues -- 0.21197 0.21337 0.21635 0.21684 0.21885 Alpha virt. eigenvalues -- 0.22374 0.22403 0.22792 0.23011 0.23227 Alpha virt. eigenvalues -- 0.23521 0.23659 0.23901 0.24224 0.24430 Alpha virt. eigenvalues -- 0.24942 0.24983 0.25154 0.25236 0.25532 Alpha virt. eigenvalues -- 0.25653 0.25767 0.25948 0.26017 0.26719 Alpha virt. eigenvalues -- 0.26789 0.26931 0.27088 0.27192 0.27277 Alpha virt. eigenvalues -- 0.27609 0.27740 0.27969 0.28065 0.28436 Alpha virt. eigenvalues -- 0.28524 0.28594 0.28751 0.29077 0.29441 Alpha virt. eigenvalues -- 0.29628 0.29821 0.29910 0.30199 0.30329 Alpha virt. eigenvalues -- 0.30751 0.30967 0.31044 0.31517 0.31746 Alpha virt. eigenvalues -- 0.31926 0.32199 0.32427 0.32814 0.33031 Alpha virt. eigenvalues -- 0.33460 0.33954 0.34090 0.34200 0.34283 Alpha virt. eigenvalues -- 0.34658 0.34992 0.35179 0.35554 0.35755 Alpha virt. eigenvalues -- 0.36178 0.36254 0.36661 0.36938 0.37506 Alpha virt. eigenvalues -- 0.37687 0.38223 0.38503 0.38683 0.38967 Alpha virt. eigenvalues -- 0.39189 0.39329 0.39936 0.40345 0.40684 Alpha virt. eigenvalues -- 0.40917 0.41201 0.41647 0.41851 0.42079 Alpha virt. eigenvalues -- 0.42255 0.42297 0.42629 0.42909 0.43381 Alpha virt. eigenvalues -- 0.44004 0.44198 0.44550 0.44905 0.45186 Alpha virt. eigenvalues -- 0.45533 0.45706 0.45919 0.46403 0.46717 Alpha virt. eigenvalues -- 0.46985 0.47486 0.47648 0.47754 0.48210 Alpha virt. eigenvalues -- 0.48552 0.48691 0.49166 0.49610 0.50019 Alpha virt. eigenvalues -- 0.50163 0.50327 0.50537 0.51290 0.51562 Alpha virt. eigenvalues -- 0.51892 0.52145 0.52312 0.52793 0.53013 Alpha virt. eigenvalues -- 0.53626 0.53922 0.54079 0.54812 0.55157 Alpha virt. eigenvalues -- 0.55550 0.55643 0.56176 0.56420 0.56691 Alpha virt. eigenvalues -- 0.57013 0.57128 0.58011 0.58499 0.58589 Alpha virt. eigenvalues -- 0.59024 0.59577 0.59768 0.60015 0.60218 Alpha virt. eigenvalues -- 0.60638 0.60792 0.61091 0.61811 0.62049 Alpha virt. eigenvalues -- 0.62283 0.62659 0.62725 0.63482 0.63807 Alpha virt. eigenvalues -- 0.64060 0.64386 0.64788 0.65258 0.65339 Alpha virt. eigenvalues -- 0.65780 0.66105 0.66248 0.66749 0.66820 Alpha virt. eigenvalues -- 0.67501 0.67703 0.67730 0.68157 0.68427 Alpha virt. eigenvalues -- 0.68738 0.69120 0.69364 0.69735 0.69965 Alpha virt. eigenvalues -- 0.70365 0.70974 0.71257 0.71461 0.72018 Alpha virt. eigenvalues -- 0.72478 0.72732 0.73009 0.73462 0.73863 Alpha virt. eigenvalues -- 0.74029 0.74387 0.74616 0.74745 0.74958 Alpha virt. eigenvalues -- 0.75351 0.75752 0.75993 0.76633 0.76823 Alpha virt. eigenvalues -- 0.77127 0.77271 0.77532 0.78108 0.78360 Alpha virt. eigenvalues -- 0.78523 0.78882 0.79134 0.79687 0.79940 Alpha virt. eigenvalues -- 0.80197 0.80630 0.81156 0.81603 0.81904 Alpha virt. eigenvalues -- 0.82054 0.82375 0.82669 0.83011 0.83088 Alpha virt. eigenvalues -- 0.83306 0.83791 0.83999 0.84567 0.84783 Alpha virt. eigenvalues -- 0.85435 0.85555 0.86368 0.86439 0.86948 Alpha virt. eigenvalues -- 0.87418 0.87707 0.88026 0.88567 0.88733 Alpha virt. eigenvalues -- 0.88984 0.89244 0.89545 0.89664 0.90081 Alpha virt. eigenvalues -- 0.90295 0.90387 0.90738 0.91037 0.91407 Alpha virt. eigenvalues -- 0.91540 0.92065 0.92462 0.92926 0.93476 Alpha virt. eigenvalues -- 0.93588 0.93829 0.94184 0.94995 0.95090 Alpha virt. eigenvalues -- 0.95487 0.95788 0.96046 0.96252 0.96645 Alpha virt. eigenvalues -- 0.97001 0.97648 0.98009 0.98111 0.98311 Alpha virt. eigenvalues -- 0.98896 0.99401 0.99755 1.00154 1.00497 Alpha virt. eigenvalues -- 1.00540 1.00995 1.01465 1.02141 1.02658 Alpha virt. eigenvalues -- 1.02975 1.03490 1.03787 1.04220 1.04388 Alpha virt. eigenvalues -- 1.05295 1.05646 1.05850 1.06072 1.06227 Alpha virt. eigenvalues -- 1.06835 1.07717 1.08000 1.08238 1.08721 Alpha virt. eigenvalues -- 1.09192 1.10393 1.10476 1.10672 1.11089 Alpha virt. eigenvalues -- 1.11505 1.11804 1.12214 1.12862 1.12926 Alpha virt. eigenvalues -- 1.13917 1.14671 1.15555 1.15897 1.16238 Alpha virt. eigenvalues -- 1.17070 1.17416 1.17830 1.18280 1.18780 Alpha virt. eigenvalues -- 1.19039 1.19430 1.20249 1.20722 1.21090 Alpha virt. eigenvalues -- 1.21430 1.21630 1.22602 1.23032 1.23253 Alpha virt. eigenvalues -- 1.23908 1.24677 1.25074 1.25627 1.25683 Alpha virt. eigenvalues -- 1.26634 1.27394 1.27892 1.28144 1.28758 Alpha virt. eigenvalues -- 1.30005 1.30111 1.30862 1.31202 1.31335 Alpha virt. eigenvalues -- 1.32688 1.32940 1.34098 1.34284 1.34932 Alpha virt. eigenvalues -- 1.35572 1.35699 1.36000 1.36556 1.36995 Alpha virt. eigenvalues -- 1.37516 1.39363 1.39625 1.39817 1.40217 Alpha virt. eigenvalues -- 1.40824 1.41697 1.42187 1.42549 1.42801 Alpha virt. eigenvalues -- 1.43464 1.43805 1.44161 1.44605 1.44833 Alpha virt. eigenvalues -- 1.45796 1.46057 1.46997 1.47136 1.47628 Alpha virt. eigenvalues -- 1.48160 1.48755 1.49587 1.49834 1.50436 Alpha virt. eigenvalues -- 1.51174 1.51968 1.52517 1.52729 1.52906 Alpha virt. eigenvalues -- 1.53701 1.53895 1.54962 1.56295 1.56971 Alpha virt. eigenvalues -- 1.57731 1.58206 1.58415 1.58713 1.60356 Alpha virt. eigenvalues -- 1.60759 1.61148 1.62315 1.63117 1.64377 Alpha virt. eigenvalues -- 1.65164 1.65805 1.67052 1.67583 1.68098 Alpha virt. eigenvalues -- 1.68754 1.69216 1.69884 1.71301 1.71980 Alpha virt. eigenvalues -- 1.72286 1.73193 1.73566 1.74052 1.74595 Alpha virt. eigenvalues -- 1.76122 1.77360 1.77643 1.78297 1.79425 Alpha virt. eigenvalues -- 1.79924 1.80313 1.81258 1.81838 1.82344 Alpha virt. eigenvalues -- 1.83770 1.84858 1.85165 1.86863 1.87254 Alpha virt. eigenvalues -- 1.88058 1.88378 1.89324 1.89418 1.90503 Alpha virt. eigenvalues -- 1.90795 1.91639 1.93232 1.94457 1.96030 Alpha virt. eigenvalues -- 1.96773 1.97198 1.98806 2.00061 2.00260 Alpha virt. eigenvalues -- 2.00741 2.01773 2.02315 2.02733 2.04127 Alpha virt. eigenvalues -- 2.04758 2.04956 2.06347 2.06822 2.07728 Alpha virt. eigenvalues -- 2.08959 2.09561 2.10437 2.10598 2.11067 Alpha virt. eigenvalues -- 2.11824 2.13232 2.14800 2.16045 2.17292 Alpha virt. eigenvalues -- 2.17597 2.18071 2.19399 2.19691 2.20316 Alpha virt. eigenvalues -- 2.22731 2.23670 2.25746 2.26314 2.27396 Alpha virt. eigenvalues -- 2.28005 2.29623 2.30768 2.31172 2.32083 Alpha virt. eigenvalues -- 2.33204 2.34978 2.36495 2.37298 2.37742 Alpha virt. eigenvalues -- 2.38811 2.39537 2.40503 2.42165 2.42394 Alpha virt. eigenvalues -- 2.43391 2.45769 2.46058 2.46754 2.48394 Alpha virt. eigenvalues -- 2.48936 2.50001 2.50842 2.52127 2.53468 Alpha virt. eigenvalues -- 2.54229 2.54485 2.55157 2.56204 2.56745 Alpha virt. eigenvalues -- 2.58011 2.59565 2.61315 2.61888 2.62760 Alpha virt. eigenvalues -- 2.65353 2.65628 2.67323 2.68239 2.68691 Alpha virt. eigenvalues -- 2.69680 2.70775 2.71925 2.74955 2.76281 Alpha virt. eigenvalues -- 2.77784 2.79592 2.80269 2.83949 2.84241 Alpha virt. eigenvalues -- 2.84374 2.86139 2.89394 2.89671 2.89990 Alpha virt. eigenvalues -- 2.90386 2.90615 2.92040 2.92250 2.92968 Alpha virt. eigenvalues -- 2.94068 2.94714 2.95342 2.96393 2.96917 Alpha virt. eigenvalues -- 2.97501 2.97847 2.99029 2.99439 2.99926 Alpha virt. eigenvalues -- 3.02937 3.03633 3.04839 3.04894 3.06086 Alpha virt. eigenvalues -- 3.08484 3.08823 3.10125 3.11226 3.12168 Alpha virt. eigenvalues -- 3.12469 3.13908 3.15035 3.15214 3.15893 Alpha virt. eigenvalues -- 3.16198 3.17229 3.18394 3.19469 3.19695 Alpha virt. eigenvalues -- 3.20102 3.21117 3.22781 3.23702 3.24149 Alpha virt. eigenvalues -- 3.25203 3.26974 3.27641 3.28287 3.29058 Alpha virt. eigenvalues -- 3.30412 3.30609 3.31196 3.32163 3.32604 Alpha virt. eigenvalues -- 3.33993 3.34711 3.35103 3.35721 3.36955 Alpha virt. eigenvalues -- 3.37154 3.37714 3.38241 3.39119 3.40521 Alpha virt. eigenvalues -- 3.40796 3.41402 3.41709 3.42114 3.42385 Alpha virt. eigenvalues -- 3.43506 3.44041 3.44708 3.45234 3.45631 Alpha virt. eigenvalues -- 3.46199 3.46812 3.47369 3.47964 3.48787 Alpha virt. eigenvalues -- 3.49200 3.49403 3.50081 3.50283 3.51298 Alpha virt. eigenvalues -- 3.51804 3.53367 3.53627 3.53821 3.55069 Alpha virt. eigenvalues -- 3.55507 3.56538 3.56821 3.57602 3.58543 Alpha virt. eigenvalues -- 3.58917 3.59199 3.59897 3.60506 3.61073 Alpha virt. eigenvalues -- 3.61178 3.61653 3.62292 3.62823 3.63331 Alpha virt. eigenvalues -- 3.64367 3.64399 3.65077 3.65530 3.66510 Alpha virt. eigenvalues -- 3.66549 3.67461 3.67907 3.68888 3.69341 Alpha virt. eigenvalues -- 3.69788 3.70388 3.71016 3.71307 3.72033 Alpha virt. eigenvalues -- 3.73073 3.73252 3.73563 3.74058 3.75240 Alpha virt. eigenvalues -- 3.75458 3.76775 3.77951 3.78801 3.79068 Alpha virt. eigenvalues -- 3.79321 3.79397 3.80220 3.81738 3.82501 Alpha virt. eigenvalues -- 3.83029 3.84086 3.85087 3.86069 3.86541 Alpha virt. eigenvalues -- 3.87282 3.88457 3.89128 3.89326 3.89555 Alpha virt. eigenvalues -- 3.91097 3.91386 3.92610 3.93490 3.93901 Alpha virt. eigenvalues -- 3.94738 3.96489 3.98135 3.99242 3.99802 Alpha virt. eigenvalues -- 4.02052 4.02483 4.03619 4.04127 4.05087 Alpha virt. eigenvalues -- 4.06288 4.07138 4.08162 4.08428 4.08754 Alpha virt. eigenvalues -- 4.09271 4.10007 4.10932 4.12656 4.13689 Alpha virt. eigenvalues -- 4.14356 4.14900 4.17177 4.17937 4.18438 Alpha virt. eigenvalues -- 4.19958 4.21481 4.21859 4.23764 4.25214 Alpha virt. eigenvalues -- 4.27060 4.27169 4.31734 4.33223 4.35257 Alpha virt. eigenvalues -- 4.37724 4.42164 4.43802 4.45392 4.52370 Alpha virt. eigenvalues -- 4.53113 4.53982 4.56069 4.58148 4.60914 Alpha virt. eigenvalues -- 4.66841 4.69552 4.70646 4.77377 4.80720 Alpha virt. eigenvalues -- 4.82273 4.83170 4.83389 4.86302 4.87986 Alpha virt. eigenvalues -- 4.91254 4.97566 5.00580 5.03408 5.04943 Alpha virt. eigenvalues -- 5.07159 5.08948 5.10275 5.11703 5.12504 Alpha virt. eigenvalues -- 5.12609 5.15154 5.16599 5.19534 5.19867 Alpha virt. eigenvalues -- 5.22959 5.24749 5.28399 5.29842 5.30660 Alpha virt. eigenvalues -- 5.34793 5.38140 5.40351 5.42962 5.48649 Alpha virt. eigenvalues -- 5.54746 5.56609 5.62952 5.65482 5.73681 Alpha virt. eigenvalues -- 5.76048 5.81832 5.96725 6.00352 6.39412 Alpha virt. eigenvalues -- 6.47298 6.54119 6.65945 6.80969 6.87823 Alpha virt. eigenvalues -- 7.02097 7.15844 7.19700 7.31493 7.55185 Alpha virt. eigenvalues -- 8.20476 8.27905 8.28839 8.29347 8.31950 Alpha virt. eigenvalues -- 8.32349 8.37322 8.37710 8.39473 8.40013 Alpha virt. eigenvalues -- 8.42753 8.43558 8.44468 8.45404 8.46020 Alpha virt. eigenvalues -- 8.48806 8.51186 8.51370 8.52473 8.53391 Alpha virt. eigenvalues -- 8.54274 8.54895 8.55908 8.57294 8.57726 Alpha virt. eigenvalues -- 8.59173 8.60443 8.61445 8.62429 8.64645 Alpha virt. eigenvalues -- 8.68258 8.69094 8.69556 8.71630 8.72264 Alpha virt. eigenvalues -- 8.73315 8.73441 8.77006 8.78193 8.78821 Alpha virt. eigenvalues -- 8.79276 8.80888 8.82053 8.84184 8.86369 Alpha virt. eigenvalues -- 8.87203 8.89138 8.90386 8.92853 8.93587 Alpha virt. eigenvalues -- 8.97531 9.00495 9.10025 9.17172 9.21435 Alpha virt. eigenvalues -- 9.24016 9.27429 9.30521 9.52867 9.60762 Alpha virt. eigenvalues -- 9.78063 9.82910 17.41106 17.80269 17.91968 Alpha virt. eigenvalues -- 23.78395 23.82125 23.94774 23.99485 24.06443 Alpha virt. eigenvalues -- 24.08273 24.09817 24.10773 24.11554 24.13604 Alpha virt. eigenvalues -- 24.14571 24.15461 24.16370 24.18752 24.21976 Alpha virt. eigenvalues -- 24.23904 24.26036 24.26896 24.27821 24.32251 Alpha virt. eigenvalues -- 24.32968 24.36991 35.69966 35.71483 35.81672 Alpha virt. eigenvalues -- 35.83829 35.95138 50.28297 66.97359 67.01587 Alpha virt. eigenvalues -- 189.55365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.313892 -0.007452 0.000009 0.014581 -0.018070 -0.005461 2 F -0.007452 9.254733 0.000189 -0.003953 -0.001585 -0.002232 3 F 0.000009 0.000189 9.332679 0.002993 0.000853 0.000147 4 O 0.014581 -0.003953 0.002993 8.581209 0.061764 -0.034658 5 N -0.018070 -0.001585 0.000853 0.061764 6.861909 -0.368602 6 N -0.005461 -0.002232 0.000147 -0.034658 -0.368602 7.644161 7 N 0.000153 -0.000264 0.001315 -0.005337 0.061225 -0.018541 8 N -0.233232 0.000206 -0.000030 0.049229 -0.009782 0.001648 9 N 0.000055 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006615 -0.002271 0.001504 0.020186 0.024947 0.251021 11 C -0.010513 -0.010277 -0.016535 -0.029916 0.229133 -0.188898 12 C 0.253580 -0.060958 -0.000379 -0.007972 -0.483030 -0.189894 13 C 0.129989 -0.104747 -0.041607 0.003545 -0.200256 0.044360 14 C 0.264347 -0.030260 0.003584 -0.061206 -0.007382 -0.066615 15 C -0.172556 -0.029020 -0.003333 0.110196 -0.011147 -0.003195 16 C -1.876216 0.028173 0.000150 0.057380 0.001438 -0.008097 17 C -3.647239 -0.002201 -0.000004 -0.065443 -0.000121 0.026008 18 C 3.095977 0.005787 0.000015 -0.033000 0.013887 -0.023619 19 C -0.017546 -0.000000 -0.000000 -0.000456 -0.000260 0.000302 20 C 0.320110 -0.000038 -0.000002 0.005528 0.002574 -0.002626 21 C -0.255738 -0.000024 0.000000 0.000028 -0.000192 0.002009 22 C -0.040098 -0.000002 -0.000000 0.002926 -0.000470 0.000309 23 C -0.042197 -0.000002 0.000000 0.001010 -0.000870 0.000691 24 C -0.066069 -0.000004 0.000002 -0.003505 0.000834 -0.000367 25 C 0.357701 0.000075 -0.000003 0.036040 0.000306 -0.009871 26 C -0.049106 0.045113 -0.066847 -0.101229 0.003669 0.175217 27 C 0.053818 0.017443 -0.024353 -0.035933 0.229626 0.075867 28 C 0.022691 -0.004135 0.287202 0.082057 0.094735 -0.010872 29 C -0.006499 0.082426 -0.181277 0.030578 0.034648 0.016750 30 C -0.024278 -0.008838 0.034059 -0.016658 0.040204 -0.012763 31 C -0.109978 0.147558 0.018537 -0.065401 0.104971 0.007561 32 H 0.000483 -0.000050 -0.000049 0.001259 0.018788 -0.047545 33 H -0.000178 0.003746 -0.002028 -0.001863 -0.072828 0.007357 34 H -0.001510 -0.002106 0.000560 -0.019806 -0.097521 0.139510 35 H -0.164245 0.016489 0.000174 -0.011785 -0.000715 -0.009461 36 H -0.196490 -0.000041 -0.000000 -0.000003 -0.000949 0.000606 37 H 0.013322 0.000003 0.000000 -0.000300 0.000358 -0.000158 38 H 0.000612 -0.000000 0.000000 0.000041 0.000002 0.000006 39 H 0.000068 0.000000 -0.000000 -0.000383 -0.000127 0.000449 40 H 0.003312 0.000056 -0.000012 0.003144 0.004922 -0.009689 41 H -0.000135 -0.001353 -0.024430 -0.004716 0.014064 -0.016539 42 H 0.000033 -0.001489 -0.015508 -0.000545 -0.000049 -0.000166 43 H 0.001034 -0.025817 -0.001589 0.000175 -0.001620 0.000274 44 H -0.004086 0.001331 -0.000096 0.005735 0.023572 -0.019786 45 H -0.104235 -0.002147 0.000037 -0.001283 -0.069250 0.039683 46 H -0.003695 -0.001781 0.000614 -0.013617 -0.003250 0.002364 47 H -0.013041 0.000478 -0.000191 0.000259 -0.000654 0.000506 48 H -0.001673 0.003869 -0.001144 0.005487 0.001987 -0.002127 7 8 9 10 11 12 1 S 0.000153 -0.233232 0.000055 0.006615 -0.010513 0.253580 2 F -0.000264 0.000206 0.000000 -0.002271 -0.010277 -0.060958 3 F 0.001315 -0.000030 0.000000 0.001504 -0.016535 -0.000379 4 O -0.005337 0.049229 0.000000 0.020186 -0.029916 -0.007972 5 N 0.061225 -0.009782 0.000000 0.024947 0.229133 -0.483030 6 N -0.018541 0.001648 -0.000000 0.251021 -0.188898 -0.189894 7 N 7.041450 -0.000568 0.000000 0.277649 0.048809 0.074986 8 N -0.000568 7.151026 0.000034 0.001885 0.006826 0.202680 9 N 0.000000 0.000034 7.048579 0.000000 -0.000000 -0.000002 10 C 0.277649 0.001885 0.000000 5.087392 -0.328314 -0.055612 11 C 0.048809 0.006826 -0.000000 -0.328314 6.622251 -1.354036 12 C 0.074986 0.202680 -0.000002 -0.055612 -1.354036 14.622109 13 C 0.005536 -0.026166 -0.000008 -0.056900 0.420213 -2.913189 14 C 0.008291 -0.296024 0.000027 -0.033730 -0.054305 1.047025 15 C 0.000493 0.151497 -0.000000 0.000868 -0.014005 -0.176513 16 C 0.004108 0.432022 -0.000168 -0.020554 0.024940 0.243440 17 C -0.000437 0.112055 -0.000176 -0.005035 0.004876 -0.113405 18 C 0.000880 -0.313759 -0.004108 0.001573 -0.013093 -0.117396 19 C -0.000003 -0.001528 -0.325693 -0.000223 0.000074 0.001120 20 C 0.000100 -0.230679 0.032061 -0.000846 0.000567 0.002890 21 C -0.000075 -0.104217 0.001747 -0.000701 0.000071 -0.008690 22 C -0.000015 -0.030748 -0.053270 -0.000162 0.000279 0.005022 23 C 0.000005 0.019082 0.666545 -0.000135 -0.000159 0.006790 24 C -0.000006 0.048905 -0.034144 -0.000813 0.001458 -0.004565 25 C -0.000093 0.124635 0.004158 0.003759 -0.000331 0.045719 26 C -0.010502 0.041163 -0.000003 0.032858 0.307062 -2.296716 27 C -0.004165 -0.039679 0.000001 0.054552 -0.037239 -1.605240 28 C 0.020064 -0.004638 0.000000 0.030903 -0.204519 0.291348 29 C -0.011342 0.000836 -0.000000 0.000285 0.077359 -0.301683 30 C 0.005955 -0.009823 0.000000 0.001933 -0.051463 -0.543632 31 C -0.002698 -0.004824 -0.000000 0.002413 -0.022405 -0.871645 32 H -0.023178 0.000197 0.000000 0.412728 -0.035046 0.058544 33 H -0.009224 0.000228 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0.001034 -0.004086 -0.104235 -0.003695 -0.013041 -0.001673 2 F -0.025817 0.001331 -0.002147 -0.001781 0.000478 0.003869 3 F -0.001589 -0.000096 0.000037 0.000614 -0.000191 -0.001144 4 O 0.000175 0.005735 -0.001283 -0.013617 0.000259 0.005487 5 N -0.001620 0.023572 -0.069250 -0.003250 -0.000654 0.001987 6 N 0.000274 -0.019786 0.039683 0.002364 0.000506 -0.002127 7 N 0.000144 -0.008369 0.006543 0.000070 0.000047 0.000155 8 N -0.000187 0.019584 -0.045396 -0.018229 0.012467 0.008387 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000131 0.004285 -0.032825 -0.001583 0.000255 0.001162 11 C 0.000157 0.055932 0.020218 0.005674 -0.001049 -0.010251 12 C 0.003598 0.452126 0.146351 -0.033402 -0.030340 0.025646 13 C 0.004137 -0.188467 -0.035807 -0.016736 -0.020406 0.000780 14 C -0.002763 0.034827 0.075141 0.008233 -0.106176 -0.149810 15 C 0.003626 0.008511 -0.078626 0.315492 0.554294 0.509086 16 C -0.002850 -0.003251 0.226940 0.039862 0.010384 -0.095249 17 C -0.000048 -0.002809 0.069058 -0.007566 0.020424 -0.008089 18 C -0.000510 -0.000157 -0.085862 -0.015978 -0.046521 0.002239 19 C 0.000000 0.000089 0.001657 0.000056 -0.000012 -0.000003 20 C -0.000022 -0.001390 0.005834 -0.002405 -0.004107 0.003134 21 C -0.000014 -0.000468 0.003561 0.002516 -0.002196 0.000165 22 C -0.000001 -0.000044 -0.001168 0.000795 -0.000264 0.000074 23 C 0.000001 0.000019 0.005252 0.001221 -0.000197 -0.000144 24 C 0.000007 0.000618 0.005444 -0.000154 0.002205 -0.001679 25 C 0.000026 0.000320 -0.016876 0.007638 0.001988 -0.002738 26 C -0.006526 -0.014965 -0.069561 0.058303 0.019704 -0.007862 27 C 0.012704 -0.022234 0.021634 0.013867 -0.002884 0.034768 28 C -0.007715 -0.009330 0.004756 -0.010729 -0.008399 -0.006223 29 C -0.100338 0.008867 -0.000678 -0.003761 0.003270 0.013948 30 C 0.403437 0.034004 -0.011570 0.001946 0.004463 0.023044 31 C -0.029964 0.022529 -0.030331 -0.003617 0.017933 0.063114 32 H -0.000052 0.002175 -0.006073 -0.000138 0.000012 0.000038 33 H -0.000576 -0.023671 0.019194 0.000232 -0.000303 -0.000672 34 H 0.000157 -0.010665 0.040806 0.014263 0.000219 -0.005733 35 H -0.005998 -0.029563 0.032200 0.008230 -0.034676 -0.017613 36 H -0.000003 -0.000785 -0.001692 -0.000626 0.001293 -0.000383 37 H 0.000000 0.000230 0.000643 0.000411 -0.000365 0.000005 38 H 0.000000 -0.000009 -0.000191 -0.000046 0.000032 0.000000 39 H -0.000000 -0.000006 0.000031 0.000314 -0.000042 -0.000025 40 H 0.000003 0.001083 -0.005869 -0.009295 0.002195 0.001366 41 H 0.001226 0.001051 -0.006605 -0.001604 -0.000137 -0.001167 42 H -0.000407 0.000015 -0.000332 -0.000088 0.000078 -0.000801 43 H 0.685679 -0.002729 0.000645 0.000282 0.000227 -0.001664 44 H -0.002729 0.754312 -0.119600 -0.003715 0.001591 0.003700 45 H 0.000645 -0.119600 0.855753 0.008996 -0.004450 -0.006302 46 H 0.000282 -0.003715 0.008996 0.679954 -0.026507 -0.053247 47 H 0.000227 0.001591 -0.004450 -0.026507 0.618495 -0.007305 48 H -0.001664 0.003700 -0.006302 -0.053247 -0.007305 0.652556 Mulliken charges: 1 1 S -0.780844 2 F -0.304627 3 F -0.305208 4 O -0.556381 5 N 0.518316 6 N -0.385025 7 N -0.465401 8 N -0.022182 9 N -0.326146 10 C 0.360401 11 C 0.207607 12 C -0.505324 13 C -0.044913 14 C -0.093866 15 C -0.433786 16 C 1.207777 17 C 0.690728 18 C -0.326580 19 C -0.837937 20 C 0.794960 21 C -0.195519 22 C -0.351880 23 C 1.227131 24 C -0.511682 25 C 0.022107 26 C 0.520126 27 C -0.319757 28 C -0.080739 29 C 0.171666 30 C -0.334372 31 C 0.217955 32 H -0.009927 33 H 0.018323 34 H 0.576877 35 H 0.086637 36 H 0.015680 37 H 0.014533 38 H 0.052888 39 H 0.066102 40 H -0.037477 41 H 0.011905 42 H 0.072792 43 H 0.073987 44 H 0.029689 45 H 0.146358 46 H 0.060433 47 H 0.037403 48 H 0.027195 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.780844 2 F -0.304627 3 F -0.305208 4 O 0.020496 5 N 0.518316 6 N -0.385025 7 N -0.465401 8 N -0.022182 9 N -0.326146 10 C 0.350474 11 C 0.225929 12 C -0.329277 13 C -0.044913 14 C -0.007228 15 C -0.308756 16 C 1.207777 17 C 0.706408 18 C -0.326580 19 C -0.837937 20 C 0.794960 21 C -0.180986 22 C -0.298993 23 C 1.227131 24 C -0.445580 25 C -0.015370 26 C 0.520126 27 C -0.307851 28 C -0.080739 29 C 0.244458 30 C -0.260386 31 C 0.217955 Electronic spatial extent (au): = 99754.3023 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3964 Y= 0.9442 Z= -3.0528 Tot= 12.8017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.3584 YY= -193.0804 ZZ= -234.6962 XY= -101.0987 XZ= -92.8176 YZ= -3.3036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3533 YY= 17.6313 ZZ= -23.9846 XY= -101.0987 XZ= -92.8176 YZ= -3.3036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -320.1150 YYY= -5083.6677 ZZZ= -3939.6023 XYY= -1037.9400 XXY= -1700.6729 XXZ= -1232.5257 XZZ= -1027.0329 YZZ= -1542.9218 YYZ= -1168.1345 XYZ= -582.5496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4246.2857 YYYY= -93488.2386 ZZZZ= -59213.2232 XXXY= -2322.6149 XXXZ= -2943.2862 YYYX= -12003.6842 YYYZ= -26906.0234 ZZZX= -12665.7373 ZZZY= -23913.4316 XXYY= -16327.6507 XXZZ= -11100.4723 YYZZ= -21414.8738 XXYZ= -8534.3916 YYXZ= -5120.9872 ZZXY= -5598.6480 N-N= 3.134817460877D+03 E-N=-1.047658797602D+04 KE= 1.788437587499D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\28-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0,-2.99547 6,7.984134,6.706141\F,0,-2.014574,10.796672,2.824238\F,0,2.463419,9.47 6744,0.05401\O,0,1.049185,8.394198,4.50704\N,0,1.083133,11.15973,5.095 708\N,0,2.10841,10.875179,5.925182\N,0,2.701494,12.489256,4.454481\N,0 ,-0.529409,7.361503,6.476528\N,0,3.815038,4.264634,11.912755\C,0,3.051 151,11.699307,5.502493\C,0,1.454726,12.114446,4.224618\C,0,-0.144501,1 0.404035,5.14451\C,0,-0.084153,9.167633,4.204679\C,0,-1.387671,8.32191 9,4.372471\C,0,-1.376571,7.099657,3.447253\C,0,-1.51966,7.874141,5.799 959\C,0,-2.201429,7.296652,8.061839\C,0,-0.888155,7.035744,7.764559\C, 0,3.016164,4.736812,11.211172\C,0,0.111803,6.450757,8.664155\C,0,-0.08 9837,6.417471,10.052388\C,0,0.857304,5.853098,10.892014\C,0,2.034603,5 .316316,10.349437\C,0,2.251947,5.351318,8.964666\C,0,1.295232,5.914997 ,8.134223\C,0,0.062677,9.644583,2.768714\C,0,1.203456,9.32369,2.033176 \C,0,1.350297,9.800761,0.738578\C,0,0.393821,10.599939,0.128343\C,0,-0 .749689,10.926431,0.851604\C,0,-0.894275,10.448266,2.144985\H,0,4.0242 44,11.735318,5.973438\H,0,0.793839,12.501174,3.462053\H,0,0.850299,7.9 42211,5.352176\H,0,-2.242558,8.956601,4.125284\H,0,-2.739556,7.104313, 8.979503\H,0,-0.985687,6.852017,10.484583\H,0,0.697522,5.832684,11.965 099\H,0,3.163961,4.934984,8.549188\H,0,1.454671,5.937255,7.061541\H,0, 1.972487,8.706369,2.480785\H,0,0.542985,10.955987,-0.885293\H,0,-1.530 228,11.547963,0.425601\H,0,-0.974826,11.057145,4.873913\H,0,-0.276665, 10.078841,6.177621\H,0,-0.49825,6.482897,3.650943\H,0,-2.273617,6.4945 73,3.601252\H,0,-1.346436,7.412661,2.400352\\Version=ES64L-G16RevA.03\ HF=-1794.6609885\RMSD=5.415e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 1 days 1 hours 37 minutes 4.5 seconds. Elapsed time: 0 days 6 hours 24 minutes 40.5 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 23:30:40 2024.