Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-123855.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= 123857. 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 4-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=met hanol) ---------------------------------------------------------------------- 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=-58/1,2,3,8; 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 -2.99291 7.92761 6.67716 F -2.00718 10.81229 2.83567 F 2.41187 9.46972 -0.00025 O 1.07297 8.39343 4.47101 N 1.11731 11.16954 5.08452 N 2.1516 10.90639 5.91509 N 2.7 12.55043 4.46259 N -0.51136 7.35819 6.4862 N 3.78979 4.28206 11.9787 C 3.07153 11.759 5.5036 C 1.46443 12.14499 4.22729 C -0.10489 10.3961 5.14525 C -0.06451 9.16901 4.19333 C -1.3652 8.31939 4.3721 C -1.37373 7.10418 3.43348 C -1.49935 7.85926 5.8003 C -2.20926 7.23564 8.04048 C -0.89094 7.00712 7.7653 C 2.99788 4.74439 11.2685 C 0.10971 6.42905 8.68139 C -0.1084 6.39851 10.06421 C 0.83283 5.84369 10.91637 C 2.01754 5.3163 10.38966 C 2.25134 5.34908 9.01058 C 1.30065 5.90272 8.16737 C 0.06235 9.65242 2.75127 C 1.18788 9.32558 1.99702 C 1.31311 9.79986 0.70146 C 0.35274 10.60043 0.10576 C -0.7758 10.93266 0.84685 C -0.89942 10.45777 2.14127 H 4.04251 11.81629 5.9749 H 0.79519 12.52435 3.46859 H 0.90488 7.9467 5.32033 H -2.21983 8.95696 4.13579 H -2.75778 7.02201 8.9457 H -1.01159 6.82561 10.48581 H 0.65823 5.82552 11.98592 H 3.17009 4.94064 8.60551 H 1.4755 5.92443 7.09822 H 1.96124 8.7056 2.43 H 0.48521 10.95401 -0.90946 H -1.55917 11.55591 0.43259 H -0.94617 11.04518 4.9006 H -0.21037 10.06137 6.17754 H -0.49451 6.48233 3.61458 H -2.2703 6.50276 3.59991 H -1.36505 7.42659 2.38991 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927610 6.677156 2 9 0 -2.007183 10.812285 2.835668 3 9 0 2.411871 9.469715 -0.000250 4 8 0 1.072973 8.393431 4.471010 5 7 0 1.117306 11.169542 5.084517 6 7 0 2.151600 10.906387 5.915085 7 7 0 2.700001 12.550426 4.462593 8 7 0 -0.511361 7.358194 6.486201 9 7 0 3.789794 4.282057 11.978699 10 6 0 3.071528 11.758997 5.503596 11 6 0 1.464434 12.144995 4.227292 12 6 0 -0.104893 10.396095 5.145254 13 6 0 -0.064512 9.169005 4.193334 14 6 0 -1.365200 8.319388 4.372097 15 6 0 -1.373731 7.104181 3.433478 16 6 0 -1.499353 7.859261 5.800298 17 6 0 -2.209264 7.235637 8.040484 18 6 0 -0.890935 7.007123 7.765304 19 6 0 2.997877 4.744393 11.268503 20 6 0 0.109705 6.429046 8.681394 21 6 0 -0.108397 6.398508 10.064212 22 6 0 0.832825 5.843691 10.916369 23 6 0 2.017542 5.316298 10.389662 24 6 0 2.251335 5.349080 9.010584 25 6 0 1.300653 5.902724 8.167365 26 6 0 0.062354 9.652418 2.751269 27 6 0 1.187879 9.325579 1.997016 28 6 0 1.313113 9.799861 0.701463 29 6 0 0.352736 10.600426 0.105760 30 6 0 -0.775804 10.932657 0.846853 31 6 0 -0.899419 10.457765 2.141267 32 1 0 4.042505 11.816286 5.974898 33 1 0 0.795188 12.524345 3.468585 34 1 0 0.904883 7.946703 5.320333 35 1 0 -2.219825 8.956956 4.135793 36 1 0 -2.757780 7.022007 8.945700 37 1 0 -1.011593 6.825608 10.485809 38 1 0 0.658228 5.825516 11.985921 39 1 0 3.170085 4.940635 8.605512 40 1 0 1.475497 5.924426 7.098216 41 1 0 1.961238 8.705602 2.430000 42 1 0 0.485211 10.954006 -0.909459 43 1 0 -1.559174 11.555908 0.432588 44 1 0 -0.946168 11.045178 4.900601 45 1 0 -0.210372 10.061368 6.177542 46 1 0 -0.494508 6.482329 3.614576 47 1 0 -2.270296 6.502764 3.599906 48 1 0 -1.365050 7.426593 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904083 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649241 4.244121 4.789906 0.000000 5 N 5.471788 3.866185 5.515448 2.843440 0.000000 6 N 5.993313 5.175629 6.092861 3.092529 1.352353 7 N 7.660542 5.274998 5.430540 4.464067 2.190560 8 N 2.553187 5.243531 7.421445 2.764566 4.375345 9 N 9.348873 12.642936 13.126526 8.980529 10.104919 10 C 7.268709 5.814414 5.997356 4.048147 2.083763 11 C 6.607272 3.970498 5.091844 3.779798 1.344188 12 C 4.096433 3.020945 5.802456 2.419222 1.447646 13 C 4.035582 2.884024 4.879451 1.404454 2.488584 14 C 2.848897 2.997881 5.891259 2.441302 3.846265 15 C 3.717689 3.809025 5.631787 2.953811 5.045627 16 C 1.733278 4.215124 7.178969 2.944351 4.279861 17 C 1.718018 6.318493 9.539360 4.985450 5.939648 18 C 2.539615 6.326656 8.790718 4.078132 5.342788 19 C 8.191631 11.531810 12.233432 7.951518 9.113768 20 C 3.986083 7.607004 9.482435 4.744895 6.035320 21 C 4.704327 8.679785 10.820234 6.054689 7.004461 22 C 6.078640 9.902035 11.610943 6.935524 7.902918 23 C 6.760639 10.171878 11.196278 6.737314 7.950815 24 C 6.292517 9.279611 9.909618 5.591453 7.111807 25 C 4.975493 7.966967 8.981546 4.463015 6.105484 26 C 5.265184 2.373899 3.622771 2.358794 2.976346 27 C 6.429385 3.622437 2.346914 2.646271 3.596921 28 C 7.599739 4.074825 1.344867 4.030533 4.596252 29 C 7.843501 3.614761 2.351549 4.944186 5.069170 30 C 6.923748 2.342257 3.608193 4.795848 4.647341 31 C 5.599880 1.354628 4.065339 3.685038 3.638204 32 H 8.069199 6.889231 6.623274 4.774488 3.125355 33 H 6.765690 3.344401 4.896656 4.259867 2.133187 34 H 4.127238 4.781762 5.735781 0.974253 3.238429 35 H 2.848813 2.275475 6.230761 3.357447 4.114858 36 H 2.453914 7.229253 10.618220 6.048002 6.864916 37 H 4.432364 8.683861 11.343229 6.556012 7.250926 38 H 6.777357 10.756366 12.650049 7.952364 8.740637 39 H 7.114987 9.724787 9.754312 5.780466 7.443829 40 H 4.914943 7.361355 7.989624 3.627702 5.629789 41 H 6.571693 4.511213 2.587094 2.247707 3.718828 42 H 8.877674 4.500899 2.596498 5.987608 6.031065 43 H 7.363068 2.555089 4.506523 5.765268 5.380824 44 H 4.130922 2.333225 6.146288 3.360542 2.075383 45 H 3.541897 3.867884 6.737308 2.709472 2.045845 46 H 4.208352 4.652247 5.517108 2.615872 5.169975 47 H 3.467249 4.384662 6.609585 3.938387 5.954724 48 H 4.613183 3.474759 4.914501 3.348093 5.237623 6 7 8 9 10 6 N 0.000000 7 N 2.261270 0.000000 8 N 4.472942 6.431727 0.000000 9 N 9.128682 11.226995 7.624309 0.000000 10 C 1.320051 1.359441 5.759312 9.917031 0.000000 11 C 2.203405 1.321502 5.649770 11.283501 2.088228 12 C 2.438196 3.602027 3.345474 9.962230 3.474991 13 C 3.300617 4.375962 2.955664 9.967439 4.273124 14 C 4.630471 5.868197 2.474342 10.036653 5.726758 15 C 5.748313 6.878659 3.182345 10.375316 6.761141 16 C 4.756849 6.436696 1.302943 8.885049 6.015723 17 C 6.083491 8.071504 2.305144 7.760275 7.401578 18 C 5.280586 7.384506 1.379649 6.862063 6.587620 19 C 8.206427 10.360661 6.482061 1.159856 9.079881 20 C 5.645209 7.872687 2.463313 5.387470 6.875985 21 C 6.530223 8.781306 3.726331 4.831203 7.723081 22 C 7.237603 9.493043 4.871031 3.508691 8.324707 23 C 7.161627 9.377020 5.079537 2.595298 8.154318 24 C 6.362053 8.529063 4.247533 3.509288 7.352463 25 C 5.552794 7.737923 2.868466 4.832044 6.672900 26 C 3.993384 4.276010 4.420671 11.308406 4.590001 27 C 4.333472 4.331884 5.187562 11.482207 4.665379 28 C 5.395305 4.861601 6.538627 12.796725 5.476378 29 C 6.089153 5.319224 7.208936 13.881709 6.153922 30 C 5.852979 5.269912 6.681988 13.747478 6.096725 31 C 4.873570 4.766929 5.351297 12.526099 5.363477 32 H 2.099289 2.151359 6.393255 9.637121 1.080835 33 H 3.231564 2.148731 6.123903 12.219862 3.147817 34 H 3.266154 5.015220 1.926483 8.129341 4.388795 35 H 5.106419 6.101189 3.316520 10.930754 6.141721 36 H 6.955217 8.969339 3.347918 7.718623 8.262444 37 H 6.895656 9.101022 4.065802 5.634864 8.113732 38 H 8.056082 10.295325 5.827861 3.491278 9.113218 39 H 6.623134 8.677193 4.887649 3.492299 7.491439 40 H 5.164964 7.235316 2.525442 5.645570 6.255585 41 H 4.126198 4.411335 4.937815 10.681246 4.472467 42 H 7.025206 6.026010 8.283647 14.884213 6.961632 43 H 6.652029 5.947317 7.440762 14.657184 6.870209 44 H 3.262607 3.968900 4.036959 10.875137 4.124927 45 H 2.522271 4.196038 2.737337 9.113462 3.755931 46 H 5.645044 6.909835 3.002275 9.651683 6.642909 47 H 6.656209 7.875424 3.486590 10.576408 7.732212 48 H 6.074758 6.861074 4.184866 11.331615 6.938877 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345945 1.553555 0.000000 14 C 4.760574 2.549286 1.563840 0.000000 15 C 5.839103 3.921329 2.560260 1.535515 0.000000 16 C 5.442968 2.968018 2.521216 1.506477 2.487522 17 C 7.220685 4.774854 4.810243 3.917145 4.684005 18 C 6.668060 4.355187 4.256252 3.668899 4.359728 19 C 10.329521 8.891743 8.888950 8.909402 9.277239 20 C 7.372000 5.318629 5.261217 4.931407 5.495181 21 C 8.340596 6.338522 6.491902 6.137549 6.787170 22 C 9.211358 7.410092 7.553948 7.334022 7.902619 23 C 9.214762 7.603478 7.587673 7.528119 7.942654 24 C 8.347668 6.779745 6.569693 6.589205 6.879360 25 C 7.383559 5.594560 5.322141 5.229828 5.568260 26 C 3.218293 2.512407 1.526216 2.538102 3.003541 27 C 3.605512 3.567726 2.533143 3.629276 3.682374 28 C 4.237219 4.702501 3.806441 4.778987 4.685054 29 C 4.539669 5.064353 4.351014 5.133816 5.126219 30 C 4.232706 4.383409 3.849070 4.427630 4.658903 31 C 3.575758 3.107895 2.562996 3.125094 3.625094 32 H 3.131873 4.461632 5.200928 6.636305 7.615666 33 H 1.080478 2.854963 3.538736 4.813032 5.838118 34 H 4.374185 2.655150 1.924546 2.488237 3.076060 35 H 4.872959 2.750104 2.166483 1.092116 2.154506 36 H 8.144659 5.732859 5.869265 4.953819 5.683919 37 H 8.578789 6.487836 6.781129 6.303482 7.067115 38 H 10.039029 8.262401 8.510328 8.263412 8.883024 39 H 8.601213 7.242990 6.914409 7.064459 7.216449 40 H 6.851117 5.129085 4.619227 4.608376 4.789596 41 H 3.912352 3.807790 2.725390 3.871187 3.833215 42 H 5.363165 6.108931 5.433868 6.185472 6.094089 43 H 4.887638 5.066490 4.698354 5.102197 5.371927 44 H 2.733852 1.090370 2.190335 2.807995 4.226904 45 H 3.309071 1.090315 2.180520 2.761839 4.198601 46 H 6.023177 4.220467 2.781741 2.169500 1.092030 47 H 6.795336 4.715411 3.510909 2.171543 1.092350 48 H 5.800456 4.242392 2.824846 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734904 6.613677 5.702211 0.000000 20 C 3.596567 2.537513 1.474678 4.227615 0.000000 21 C 4.716940 3.034782 2.503549 3.719590 1.400245 22 C 5.972919 4.411636 3.775465 2.453549 2.420879 23 C 6.316445 5.202729 4.266777 1.435442 2.792173 24 C 5.538466 4.939346 3.764796 2.453807 2.421006 25 C 4.155849 3.756631 2.486847 3.720129 1.399856 26 C 3.866642 6.243146 5.748643 10.259107 6.749722 27 C 4.882239 7.240991 6.555139 10.498754 7.364324 28 C 6.137916 8.534847 7.909176 11.834632 8.745849 29 C 6.585741 8.991412 8.551442 12.880090 9.539443 30 C 5.874173 8.214079 7.955378 12.694332 9.080015 31 C 4.527765 6.848253 6.598242 11.451549 7.747398 32 H 6.811808 8.020823 7.118457 8.895233 7.198221 33 H 5.697790 7.609167 7.193368 11.234688 8.049592 34 H 2.453235 4.195563 3.175792 7.072209 3.772575 35 H 2.120045 4.267278 4.329105 9.790079 5.699081 36 H 3.489726 1.079779 2.208770 6.611394 2.940056 37 H 4.822900 2.753571 2.729222 4.584748 2.161130 38 H 6.859534 5.077147 4.648624 2.675345 3.403678 39 H 6.179907 5.875686 4.633379 2.675759 3.403976 40 H 3.778612 4.023010 2.686492 4.593627 2.150926 41 H 4.904171 7.143628 6.283724 9.740890 6.905853 42 H 7.650933 10.059222 9.629287 13.898760 10.611349 43 H 6.517752 8.773109 8.654866 13.586041 9.854576 44 H 3.356417 5.095771 4.951309 9.788031 6.059533 45 H 2.579353 3.930760 3.508927 8.030004 4.423289 46 H 2.771829 4.805884 4.202512 8.590679 5.102995 47 H 2.697436 4.501062 4.416736 9.468521 5.611716 48 H 3.440352 5.716485 5.412546 10.249821 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789223 2.426691 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386123 0.000000 26 C 8.006012 9.042615 8.998319 7.905022 6.702812 27 C 8.679155 9.581465 9.338050 8.132258 7.057043 28 C 10.062354 10.964774 10.698587 9.472656 8.421848 29 C 10.818481 11.820587 11.681277 10.510814 9.378509 30 C 10.293864 11.396509 11.419784 10.343423 9.121502 31 C 8.937356 10.064431 10.147875 9.122140 7.867819 32 H 7.956431 8.389998 8.114213 7.365354 6.877127 33 H 9.046803 10.005101 10.067343 9.182513 8.135103 34 H 5.091958 5.978584 5.818517 4.709409 3.527049 35 H 6.793374 8.061470 8.385735 7.534695 6.162440 36 H 2.942626 4.261972 5.272397 5.281489 4.281294 37 H 1.084399 2.133406 3.385693 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083980 2.147642 40 H 3.395675 3.872704 3.390759 2.142452 1.083569 41 H 8.239373 9.026755 8.651403 7.392867 6.419490 42 H 11.896486 12.887450 12.720139 11.530032 10.419651 43 H 11.021420 12.176237 12.282872 11.252853 9.998194 44 H 6.996877 8.149218 8.469559 7.717611 6.493442 45 H 5.341643 6.429117 6.724674 6.024266 4.851486 46 H 6.461727 7.448883 7.319277 6.159611 4.928127 47 H 6.817032 7.974608 8.117515 7.145038 5.828671 48 H 7.844178 8.946330 8.938198 7.824813 6.542721 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825201 2.428899 1.384951 0.000000 30 C 2.443015 2.785969 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394062 1.384309 32 H 5.560190 5.493274 6.270938 7.038430 7.091808 33 H 3.049517 3.542856 3.917655 3.899464 3.446007 34 H 3.196781 3.609130 4.993476 5.876979 5.634949 35 H 2.758426 4.040136 4.998676 5.055713 4.099478 36 H 7.296793 8.316182 9.605003 10.031198 9.209383 37 H 8.304657 9.118505 10.487319 11.129064 10.480120 38 H 10.013942 10.597603 11.981790 12.807471 12.337673 39 H 8.132100 8.174906 9.462263 10.593228 10.567457 40 H 5.898377 6.137818 7.480897 8.486460 8.320473 41 H 2.146028 1.081633 2.145998 3.402900 3.867496 42 H 3.908180 3.404866 2.147683 1.083161 2.162232 43 H 3.410119 3.868863 3.377281 2.162212 1.083386 44 H 2.752549 3.992741 4.928278 4.987530 4.058886 45 H 3.461353 4.469149 5.690064 6.121618 5.430939 46 H 3.332395 3.678450 4.770717 5.476161 5.248318 47 H 4.010207 4.743049 5.666802 5.990007 5.425565 48 H 2.668776 3.205925 3.956740 4.270986 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.983994 4.162694 0.000000 34 H 4.434794 5.024619 4.939211 0.000000 35 H 2.823833 7.125647 4.718234 3.491067 0.000000 36 H 7.845906 8.834854 8.538038 5.235785 5.212353 37 H 9.101458 8.414220 9.218541 5.622444 6.806260 38 H 10.990960 9.136468 10.836885 6.999310 8.928248 39 H 9.422635 7.413219 9.462601 4.995997 8.072196 40 H 7.124797 6.524215 7.562802 2.752467 5.623841 41 H 3.367017 5.155029 4.125667 3.169517 4.522632 42 H 3.386796 7.796938 4.661472 6.930390 6.063002 43 H 2.135598 7.884403 3.962091 6.556523 4.572170 44 H 2.821553 5.160967 2.696465 3.633609 2.562773 45 H 4.113810 4.605189 3.796822 2.539766 3.070239 46 H 4.258953 7.389635 6.179853 2.648074 3.061399 47 H 4.432715 8.586359 6.758245 3.889292 2.512525 48 H 3.076790 7.833469 5.640679 3.743063 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726907 2.457402 0.000000 39 H 6.291854 4.957325 4.303441 0.000000 40 H 4.747475 4.298085 4.956548 2.472128 0.000000 41 H 8.219366 8.790231 10.065205 7.333024 5.455559 42 H 11.095124 12.212134 13.878839 11.571683 9.507902 43 H 9.719362 11.123976 13.085632 11.529285 9.238691 44 H 5.985872 7.000257 8.945430 8.242290 6.075860 45 H 4.836290 5.447317 7.241145 6.598821 4.561149 46 H 5.816746 6.899207 8.475826 6.380870 4.040782 47 H 5.393030 7.007440 8.908432 7.556063 5.157869 48 H 6.714301 8.125871 9.936832 8.085865 5.700299 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950475 2.518509 0.000000 44 H 4.475544 5.984476 4.538696 0.000000 45 H 4.538509 7.176784 6.087480 1.771964 0.000000 46 H 3.518075 6.436042 6.082743 4.762084 4.411241 47 H 4.911930 6.909468 6.005986 4.907000 4.852953 48 H 3.563939 5.172225 4.573840 4.424163 4.756208 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771167 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): 0.2319171 0.0729740 0.0655465 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 3126.4793821719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4369259845 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= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1364 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2803 2684. Error on total polarization charges = 0.02010 SCF Done: E(RwB97XD) = -1795.39858843 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0034 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 0.14256129D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1364 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2803 2684. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 13 New state 5 was old state 16 New state 6 was old state 12 New state 7 was old state 10 New state 8 was old state 35 New state 9 was old state 2 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 8 New state 6 was old state 5 New state 8 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 162 NMult 152 NNew 10 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 Iteration 11 Dimension 174 NMult 172 NNew 2 Iteration 12 Dimension 176 NMult 174 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8618 1.0422 -1.4672 6.7050 0.7517 2 -0.0795 -0.1298 0.6202 0.4078 0.0491 3 -0.1668 0.5932 -1.0925 1.5732 0.2018 4 0.0671 0.2606 -0.4553 0.2797 0.0362 5 0.0978 0.1058 -0.2655 0.0912 0.0129 6 -0.0866 0.0038 0.5329 0.2915 0.0422 7 0.6789 -0.4653 0.2811 0.7564 0.1098 8 0.7048 -0.0688 -1.2263 2.0052 0.2965 9 -0.2413 0.1189 -0.0793 0.0787 0.0117 10 -0.1209 -0.2141 0.3510 0.1836 0.0283 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3132 -0.1747 0.2462 0.1892 0.7500 2 0.0146 0.0236 -0.1117 0.0133 0.0489 3 0.0314 -0.1148 0.2120 0.0591 0.2049 4 -0.0145 -0.0502 0.0882 0.0105 0.0361 5 -0.0208 -0.0227 0.0561 0.0041 0.0129 6 0.0197 0.0019 -0.1149 0.0136 0.0418 7 -0.1484 0.1016 -0.0617 0.0362 0.1107 8 -0.1562 0.0170 0.2736 0.0996 0.2992 9 0.0536 -0.0271 0.0166 0.0039 0.0116 10 0.0283 0.0508 -0.0813 0.0100 0.0288 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8134 5.0484 -3.7253 2 -1.8231 -0.0783 -0.2888 3 4.5636 0.8942 -0.3553 4 2.2254 1.0736 0.7055 5 0.5834 -0.0360 -0.4515 6 -1.0555 0.6913 -0.1359 7 -2.6825 -2.9322 1.6383 8 2.8829 -3.5826 1.9435 9 0.8046 1.1518 -0.7163 10 -1.4290 0.0208 0.0997 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0660 -4.2489 8.2802 3.5092 5.6980 0.0042 2 -0.0559 0.7235 -3.3172 0.2419 0.0967 -1.1392 3 0.7724 -3.6115 3.2514 0.2467 0.3467 2.4668 4 0.8247 -1.1115 2.6528 -0.8889 0.3612 -0.0627 5 -0.1234 -0.7149 1.5370 -0.4360 -0.2122 0.6428 6 -0.0545 0.0283 -3.8818 0.3072 0.1423 -1.2123 7 -0.7018 2.3999 -1.5975 -1.3984 -2.8046 0.9312 8 -0.1264 0.0996 8.4559 -1.7225 -2.2897 3.8895 9 0.1361 -0.6456 -1.0565 0.8495 0.6039 0.4941 10 0.2247 1.6939 -1.9858 0.4158 0.4324 -0.7425 <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 1 126.7326 85.8994 -121.8431 30.2630 89.67 2 2.1786 31.3466 -18.6944 4.9436 88.98 3 -157.8367 171.4333 -140.6929 -42.3654 91.75 4 -94.6730 199.0623 -191.8947 -29.1685 95.23 5 -89.8977 -44.0576 11.4601 -40.8317 140.85 6 -30.3545 10.0455 7.6454 -4.2212 91.51 7 -45.1046 117.7801 -75.6819 -1.0021 90.06 8 61.4424 -86.9203 91.8047 22.1089 89.24 9 -20.0000 69.0587 -48.9617 0.0323 90.00 10 -96.0203 -54.5757 5.5451 -48.3503 109.35 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 7653.8637 -3720.7014 -3865.1137 22.6829 2 -102.4941 -7.1919 126.6739 5.6626 3 538.3207 -375.0936 -274.4986 -37.0905 4 -105.6302 -197.8555 227.1388 -25.4490 5 -40.3600 2.6913 -84.7514 -40.8067 6 -64.6602 -1.8494 51.2211 -5.0962 7 1287.8850 -964.8093 -325.6599 -0.8614 8 -1436.8205 -174.1942 1685.3232 24.7695 9 137.2991 -96.8356 -40.1776 0.0953 10 -122.1784 3.1413 -24.7517 -47.9296 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5830 -0.1821 -0.3612 1.1263 0.7509 2 -0.0012 -0.0031 -0.0693 0.0735 0.0490 3 -0.0052 -0.0681 -0.2316 0.3050 0.2033 4 -0.0010 -0.0131 -0.0402 0.0542 0.0361 5 -0.0020 -0.0024 -0.0149 0.0193 0.0129 6 -0.0017 0.0000 -0.0612 0.0629 0.0420 7 -0.1008 -0.0473 -0.0173 0.1654 0.1102 8 -0.1101 -0.0012 -0.3355 0.4468 0.2979 9 -0.0129 -0.0032 -0.0013 0.0175 0.0116 10 -0.0034 -0.0109 -0.0285 0.0428 0.0285 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5763 eV 270.93 nm f=0.7517 =0.000 113 -> 114 0.67888 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.23041327 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 4.9189 eV 252.05 nm f=0.0491 =0.000 109 -> 114 0.50727 113 -> 115 -0.33027 113 -> 116 -0.17563 113 -> 117 0.18461 113 -> 118 -0.11964 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2353 eV 236.82 nm f=0.2018 =0.000 109 -> 114 0.13893 110 -> 121 0.18227 112 -> 115 -0.18897 112 -> 116 0.44714 113 -> 115 0.33058 113 -> 117 0.12776 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2796 eV 234.83 nm f=0.0362 =0.000 108 -> 115 0.10105 109 -> 114 0.18322 110 -> 121 -0.15396 112 -> 115 0.16280 112 -> 116 -0.30831 113 -> 115 0.41010 113 -> 116 0.12100 113 -> 117 0.19791 113 -> 118 -0.15351 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7589 eV 215.29 nm f=0.0129 =0.000 103 -> 114 -0.10291 103 -> 115 0.12876 107 -> 114 0.32881 107 -> 115 -0.44177 107 -> 117 -0.19443 107 -> 118 0.15648 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.9055 eV 209.95 nm f=0.0422 =0.000 108 -> 114 0.16205 109 -> 114 0.10975 113 -> 118 0.21873 113 -> 119 0.15602 113 -> 122 -0.10201 113 -> 124 -0.26929 113 -> 125 0.24383 113 -> 128 -0.19280 113 -> 131 -0.21846 113 -> 136 -0.11177 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9230 eV 209.33 nm f=0.1098 =0.000 104 -> 115 -0.18200 106 -> 114 0.10580 108 -> 114 0.45209 109 -> 114 -0.19124 110 -> 114 0.18193 111 -> 114 0.11389 112 -> 114 -0.10741 113 -> 117 0.19443 113 -> 118 -0.13413 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0361 eV 205.40 nm f=0.2965 =0.000 108 -> 114 -0.20831 109 -> 114 -0.30198 112 -> 121 0.11788 113 -> 115 -0.10216 113 -> 116 -0.18826 113 -> 117 0.36778 113 -> 118 -0.11333 113 -> 119 0.12070 113 -> 124 -0.12084 113 -> 125 0.11865 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0657 eV 204.40 nm f=0.0117 =0.000 110 -> 115 0.17648 110 -> 116 -0.38152 112 -> 120 0.15683 112 -> 121 0.39478 112 -> 123 0.12313 113 -> 117 -0.12836 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2942 eV 196.98 nm f=0.0283 =0.000 102 -> 114 -0.11560 103 -> 114 -0.14870 107 -> 114 0.47627 107 -> 115 0.27330 107 -> 133 -0.14330 107 -> 135 0.10612 108 -> 114 0.10132 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07120 -24.83860 -24.83187 -19.25770 -14.53207 Alpha occ. eigenvalues -- -14.46842 -14.45695 -14.44874 -14.43698 -10.38915 Alpha occ. eigenvalues -- -10.38579 -10.38160 -10.37574 -10.36038 -10.34655 Alpha occ. eigenvalues -- -10.34507 -10.34391 -10.34192 -10.33953 -10.33283 Alpha occ. eigenvalues -- -10.33033 -10.32551 -10.32346 -10.32004 -10.31962 Alpha occ. eigenvalues -- -10.31351 -10.31203 -10.31163 -10.30950 -10.30886 Alpha occ. eigenvalues -- -10.28310 -8.11095 -6.05904 -6.05539 -6.05256 Alpha occ. eigenvalues -- -1.35133 -1.34639 -1.19892 -1.15364 -1.09526 Alpha occ. eigenvalues -- -1.02887 -1.02013 -0.99349 -0.99266 -0.95820 Alpha occ. eigenvalues -- -0.93674 -0.92070 -0.91135 -0.88781 -0.87649 Alpha occ. eigenvalues -- -0.86839 -0.85060 -0.83930 -0.78197 -0.76650 Alpha occ. eigenvalues -- -0.75057 -0.74163 -0.73323 -0.73220 -0.71233 Alpha occ. eigenvalues -- -0.70031 -0.69368 -0.66564 -0.66366 -0.64933 Alpha occ. eigenvalues -- -0.64302 -0.63919 -0.62428 -0.61867 -0.60229 Alpha occ. eigenvalues -- -0.59108 -0.58592 -0.57890 -0.57432 -0.57038 Alpha occ. eigenvalues -- -0.56013 -0.55735 -0.54714 -0.54417 -0.54099 Alpha occ. eigenvalues -- -0.53210 -0.53116 -0.52919 -0.52291 -0.51951 Alpha occ. eigenvalues -- -0.51337 -0.50496 -0.50079 -0.49617 -0.48673 Alpha occ. eigenvalues -- -0.47919 -0.47658 -0.47164 -0.46516 -0.46193 Alpha occ. eigenvalues -- -0.45700 -0.45446 -0.45056 -0.44182 -0.43545 Alpha occ. eigenvalues -- -0.43287 -0.43145 -0.39618 -0.38741 -0.38382 Alpha occ. eigenvalues -- -0.38106 -0.37758 -0.37359 -0.35838 -0.35336 Alpha occ. eigenvalues -- -0.35067 -0.33178 -0.31367 Alpha virt. eigenvalues -- -0.01466 0.01987 0.02862 0.03563 0.03834 Alpha virt. eigenvalues -- 0.04400 0.04692 0.04711 0.05190 0.05295 Alpha virt. eigenvalues -- 0.05538 0.06026 0.06280 0.06909 0.06985 Alpha virt. eigenvalues -- 0.07149 0.07215 0.07673 0.08131 0.08417 Alpha virt. eigenvalues -- 0.08754 0.08835 0.09049 0.09552 0.09882 Alpha virt. eigenvalues -- 0.10031 0.10219 0.10428 0.10807 0.11367 Alpha virt. eigenvalues -- 0.11731 0.11811 0.12272 0.12692 0.12910 Alpha virt. eigenvalues -- 0.12979 0.13389 0.13626 0.14081 0.14327 Alpha virt. eigenvalues -- 0.14566 0.14736 0.15121 0.15263 0.15566 Alpha virt. eigenvalues -- 0.15642 0.15855 0.16187 0.16281 0.16772 Alpha virt. eigenvalues -- 0.16947 0.17054 0.17216 0.17429 0.17611 Alpha virt. eigenvalues -- 0.17807 0.17909 0.17971 0.18351 0.18463 Alpha virt. eigenvalues -- 0.18740 0.18880 0.19128 0.19526 0.19603 Alpha virt. eigenvalues -- 0.19781 0.19796 0.19956 0.20089 0.20466 Alpha virt. eigenvalues -- 0.20870 0.21113 0.21295 0.21435 0.21514 Alpha virt. eigenvalues -- 0.21909 0.22131 0.22396 0.22615 0.22838 Alpha virt. eigenvalues -- 0.23077 0.23398 0.23524 0.23661 0.23841 Alpha virt. eigenvalues -- 0.24070 0.24430 0.24553 0.24832 0.24888 Alpha virt. eigenvalues -- 0.25312 0.25517 0.25716 0.26106 0.26243 Alpha virt. eigenvalues -- 0.26404 0.26626 0.26950 0.27237 0.27436 Alpha virt. eigenvalues -- 0.27583 0.27714 0.28176 0.28472 0.28721 Alpha virt. eigenvalues -- 0.28957 0.29094 0.29311 0.29533 0.29875 Alpha virt. eigenvalues -- 0.30259 0.30471 0.30634 0.30939 0.30999 Alpha virt. eigenvalues -- 0.31202 0.31437 0.31538 0.31786 0.32135 Alpha virt. eigenvalues -- 0.32306 0.32478 0.32547 0.32810 0.32884 Alpha virt. eigenvalues -- 0.32997 0.33354 0.33481 0.33694 0.33923 Alpha virt. eigenvalues -- 0.34217 0.34349 0.34403 0.34651 0.35038 Alpha virt. eigenvalues -- 0.35258 0.35399 0.35540 0.35814 0.36122 Alpha virt. eigenvalues -- 0.36393 0.36444 0.36924 0.37223 0.37459 Alpha virt. eigenvalues -- 0.37766 0.37845 0.38412 0.38655 0.38738 Alpha virt. eigenvalues -- 0.39505 0.39624 0.39768 0.40018 0.40405 Alpha virt. eigenvalues -- 0.40541 0.40703 0.41152 0.41499 0.41745 Alpha virt. eigenvalues -- 0.42173 0.42283 0.42492 0.43035 0.43359 Alpha virt. eigenvalues -- 0.43793 0.44322 0.44490 0.44815 0.45153 Alpha virt. eigenvalues -- 0.45420 0.45603 0.46079 0.46796 0.47140 Alpha virt. eigenvalues -- 0.47302 0.47859 0.47907 0.48192 0.48475 Alpha virt. eigenvalues -- 0.48801 0.48843 0.48917 0.49446 0.49829 Alpha virt. eigenvalues -- 0.50224 0.50601 0.51067 0.51539 0.51993 Alpha virt. eigenvalues -- 0.52130 0.52296 0.52495 0.52989 0.53325 Alpha virt. eigenvalues -- 0.53570 0.54031 0.54222 0.54471 0.54924 Alpha virt. eigenvalues -- 0.54980 0.55145 0.55769 0.56292 0.56700 Alpha virt. eigenvalues -- 0.56766 0.57000 0.57125 0.57836 0.58249 Alpha virt. eigenvalues -- 0.58573 0.58936 0.59050 0.59389 0.59818 Alpha virt. eigenvalues -- 0.60373 0.60791 0.60883 0.61503 0.61833 Alpha virt. eigenvalues -- 0.62352 0.62464 0.63149 0.63306 0.63464 Alpha virt. eigenvalues -- 0.63738 0.64109 0.64994 0.65394 0.65410 Alpha virt. eigenvalues -- 0.65805 0.66439 0.66707 0.67066 0.67126 Alpha virt. eigenvalues -- 0.67426 0.67747 0.68027 0.68625 0.68984 Alpha virt. eigenvalues -- 0.69303 0.69662 0.69851 0.70506 0.70754 Alpha virt. eigenvalues -- 0.70853 0.71454 0.71616 0.72226 0.72375 Alpha virt. eigenvalues -- 0.72735 0.72956 0.73135 0.73699 0.73874 Alpha virt. eigenvalues -- 0.74390 0.74824 0.74944 0.75116 0.75474 Alpha virt. eigenvalues -- 0.75718 0.76015 0.76419 0.76832 0.77079 Alpha virt. eigenvalues -- 0.77501 0.78112 0.78448 0.78533 0.79235 Alpha virt. eigenvalues -- 0.79557 0.80009 0.80285 0.80547 0.80938 Alpha virt. eigenvalues -- 0.81274 0.81510 0.81574 0.81870 0.82215 Alpha virt. eigenvalues -- 0.82406 0.82846 0.83156 0.83669 0.83763 Alpha virt. eigenvalues -- 0.84076 0.84470 0.84742 0.85170 0.85299 Alpha virt. eigenvalues -- 0.85549 0.86094 0.86248 0.86959 0.87096 Alpha virt. eigenvalues -- 0.87191 0.87762 0.88273 0.88695 0.88944 Alpha virt. eigenvalues -- 0.89247 0.89403 0.89803 0.89961 0.90359 Alpha virt. eigenvalues -- 0.90665 0.90927 0.91157 0.91657 0.91878 Alpha virt. eigenvalues -- 0.92524 0.92594 0.93407 0.93490 0.94092 Alpha virt. eigenvalues -- 0.94594 0.94756 0.95013 0.95481 0.95866 Alpha virt. eigenvalues -- 0.96149 0.96551 0.96597 0.96664 0.97204 Alpha virt. eigenvalues -- 0.97359 0.97552 0.97973 0.98036 0.98544 Alpha virt. eigenvalues -- 0.98912 0.99346 0.99955 1.00239 1.00744 Alpha virt. eigenvalues -- 1.00857 1.01116 1.01441 1.02256 1.02309 Alpha virt. eigenvalues -- 1.02786 1.03040 1.03230 1.03550 1.03886 Alpha virt. eigenvalues -- 1.04294 1.04844 1.05473 1.05533 1.05780 Alpha virt. eigenvalues -- 1.06265 1.06766 1.07189 1.07577 1.07818 Alpha virt. eigenvalues -- 1.08017 1.08402 1.08807 1.09469 1.09994 Alpha virt. eigenvalues -- 1.10436 1.10655 1.11057 1.11272 1.11773 Alpha virt. eigenvalues -- 1.12490 1.12873 1.13271 1.13547 1.13718 Alpha virt. eigenvalues -- 1.14200 1.15126 1.15265 1.15672 1.16136 Alpha virt. eigenvalues -- 1.16609 1.17497 1.17891 1.18072 1.18704 Alpha virt. eigenvalues -- 1.18888 1.19544 1.19692 1.20120 1.20484 Alpha virt. eigenvalues -- 1.21223 1.22032 1.23160 1.23534 1.24149 Alpha virt. eigenvalues -- 1.24438 1.24884 1.25420 1.25838 1.26411 Alpha virt. eigenvalues -- 1.26654 1.27000 1.27784 1.28212 1.28568 Alpha virt. eigenvalues -- 1.29132 1.29341 1.30066 1.30578 1.30990 Alpha virt. eigenvalues -- 1.31592 1.32258 1.32675 1.33326 1.33479 Alpha virt. eigenvalues -- 1.34228 1.34924 1.35528 1.35880 1.36435 Alpha virt. eigenvalues -- 1.37593 1.37778 1.38359 1.38871 1.39029 Alpha virt. eigenvalues -- 1.40147 1.40663 1.41680 1.42023 1.42683 Alpha virt. eigenvalues -- 1.42966 1.43487 1.43801 1.44262 1.44778 Alpha virt. eigenvalues -- 1.45109 1.46955 1.47467 1.47810 1.48189 Alpha virt. eigenvalues -- 1.48648 1.49572 1.49901 1.50412 1.50420 Alpha virt. eigenvalues -- 1.51032 1.51891 1.51967 1.52148 1.52401 Alpha virt. eigenvalues -- 1.53337 1.53914 1.54630 1.54899 1.55565 Alpha virt. eigenvalues -- 1.56103 1.56631 1.57410 1.57538 1.58284 Alpha virt. eigenvalues -- 1.58758 1.59737 1.60294 1.60410 1.60957 Alpha virt. eigenvalues -- 1.61529 1.61628 1.62702 1.64227 1.64965 Alpha virt. eigenvalues -- 1.65694 1.66033 1.66155 1.66465 1.67965 Alpha virt. eigenvalues -- 1.68589 1.69016 1.70042 1.70951 1.71987 Alpha virt. eigenvalues -- 1.73043 1.73623 1.75228 1.75675 1.75873 Alpha virt. eigenvalues -- 1.76643 1.77158 1.77767 1.79115 1.79926 Alpha virt. eigenvalues -- 1.80320 1.81263 1.81441 1.82104 1.82671 Alpha virt. eigenvalues -- 1.84247 1.85478 1.85842 1.86214 1.87476 Alpha virt. eigenvalues -- 1.87897 1.88326 1.88942 1.89854 1.90429 Alpha virt. eigenvalues -- 1.92047 1.92900 1.93375 1.94744 1.95469 Alpha virt. eigenvalues -- 1.96120 1.96429 1.97271 1.97449 1.98698 Alpha virt. eigenvalues -- 1.98850 1.99627 2.01497 2.02777 2.04077 Alpha virt. eigenvalues -- 2.04824 2.05364 2.06844 2.07893 2.08303 Alpha virt. eigenvalues -- 2.08557 2.09931 2.10404 2.10866 2.12668 Alpha virt. eigenvalues -- 2.13089 2.13146 2.14569 2.14994 2.15768 Alpha virt. eigenvalues -- 2.17109 2.17604 2.18587 2.18794 2.19384 Alpha virt. eigenvalues -- 2.20040 2.21269 2.23159 2.23925 2.24927 Alpha virt. eigenvalues -- 2.25429 2.26263 2.27340 2.27740 2.28728 Alpha virt. eigenvalues -- 2.30337 2.31989 2.33708 2.34331 2.35733 Alpha virt. eigenvalues -- 2.36204 2.37785 2.38780 2.39488 2.39990 Alpha virt. eigenvalues -- 2.41532 2.43023 2.44541 2.45355 2.45798 Alpha virt. eigenvalues -- 2.46657 2.47686 2.48760 2.49962 2.50324 Alpha virt. eigenvalues -- 2.51264 2.53758 2.54048 2.54623 2.56263 Alpha virt. eigenvalues -- 2.56617 2.57896 2.59012 2.60039 2.61484 Alpha virt. eigenvalues -- 2.62156 2.62833 2.63367 2.64300 2.64651 Alpha virt. eigenvalues -- 2.65961 2.67537 2.69001 2.69798 2.70883 Alpha virt. eigenvalues -- 2.72789 2.73887 2.75127 2.76400 2.76748 Alpha virt. eigenvalues -- 2.77631 2.78966 2.80128 2.83176 2.84338 Alpha virt. eigenvalues -- 2.86215 2.87816 2.88534 2.92287 2.92452 Alpha virt. eigenvalues -- 2.92684 2.94444 2.97610 2.97705 2.98376 Alpha virt. eigenvalues -- 2.98683 2.98847 3.00213 3.00682 3.01095 Alpha virt. eigenvalues -- 3.01958 3.02858 3.03347 3.04101 3.04909 Alpha virt. eigenvalues -- 3.05606 3.05808 3.06995 3.07358 3.07784 Alpha virt. eigenvalues -- 3.10684 3.11256 3.12751 3.12980 3.13792 Alpha virt. eigenvalues -- 3.16251 3.16676 3.18189 3.19018 3.20047 Alpha virt. eigenvalues -- 3.20226 3.21314 3.22912 3.22963 3.23454 Alpha virt. eigenvalues -- 3.24135 3.24953 3.26440 3.27151 3.27797 Alpha virt. eigenvalues -- 3.28298 3.28709 3.30658 3.31625 3.32125 Alpha virt. eigenvalues -- 3.33425 3.34659 3.35406 3.36307 3.36824 Alpha virt. eigenvalues -- 3.38164 3.38529 3.38866 3.39958 3.40334 Alpha virt. eigenvalues -- 3.41921 3.42354 3.42924 3.43962 3.44800 Alpha virt. eigenvalues -- 3.45251 3.45612 3.46113 3.46983 3.48564 Alpha virt. eigenvalues -- 3.48918 3.49241 3.49641 3.50214 3.50601 Alpha virt. eigenvalues -- 3.51392 3.52036 3.52370 3.53147 3.53295 Alpha virt. eigenvalues -- 3.53857 3.54590 3.55182 3.55994 3.56885 Alpha virt. eigenvalues -- 3.57022 3.57135 3.57964 3.58224 3.58892 Alpha virt. eigenvalues -- 3.59631 3.61148 3.61456 3.61515 3.62609 Alpha virt. eigenvalues -- 3.63023 3.64181 3.64864 3.65262 3.66230 Alpha virt. eigenvalues -- 3.66691 3.67081 3.68166 3.68370 3.68800 Alpha virt. eigenvalues -- 3.69457 3.69846 3.70065 3.70881 3.71114 Alpha virt. eigenvalues -- 3.72099 3.72380 3.72986 3.73626 3.74449 Alpha virt. eigenvalues -- 3.74576 3.75239 3.75839 3.76851 3.76921 Alpha virt. eigenvalues -- 3.77681 3.78695 3.78765 3.79055 3.80048 Alpha virt. eigenvalues -- 3.80766 3.81009 3.81316 3.81890 3.83309 Alpha virt. eigenvalues -- 3.83344 3.84598 3.86024 3.86523 3.86984 Alpha virt. eigenvalues -- 3.87239 3.87585 3.88023 3.89507 3.90383 Alpha virt. eigenvalues -- 3.91066 3.92136 3.93005 3.93823 3.94268 Alpha virt. eigenvalues -- 3.95139 3.96471 3.96882 3.97417 3.97558 Alpha virt. eigenvalues -- 3.98993 3.99163 4.00393 4.01607 4.01917 Alpha virt. eigenvalues -- 4.02831 4.04494 4.06480 4.07305 4.07544 Alpha virt. eigenvalues -- 4.10155 4.10397 4.11697 4.11964 4.13294 Alpha virt. eigenvalues -- 4.14199 4.15219 4.16276 4.16518 4.17139 Alpha virt. eigenvalues -- 4.17352 4.17977 4.18910 4.20394 4.21561 Alpha virt. eigenvalues -- 4.22539 4.22801 4.25111 4.25981 4.26453 Alpha virt. eigenvalues -- 4.28005 4.29377 4.29690 4.31602 4.33056 Alpha virt. eigenvalues -- 4.34856 4.35209 4.39824 4.41560 4.42771 Alpha virt. eigenvalues -- 4.46276 4.49758 4.51563 4.53958 4.60907 Alpha virt. eigenvalues -- 4.61468 4.62285 4.64319 4.66560 4.69244 Alpha virt. eigenvalues -- 4.74357 4.78038 4.79274 4.84783 4.88588 Alpha virt. eigenvalues -- 4.90106 4.92072 4.92208 4.94238 4.95588 Alpha virt. eigenvalues -- 4.99700 5.05717 5.08620 5.11512 5.13212 Alpha virt. eigenvalues -- 5.15312 5.16024 5.17770 5.19641 5.20271 Alpha virt. eigenvalues -- 5.21148 5.22579 5.24083 5.27218 5.28080 Alpha virt. eigenvalues -- 5.31051 5.32697 5.36332 5.38956 5.39880 Alpha virt. eigenvalues -- 5.42061 5.44832 5.47301 5.51024 5.56886 Alpha virt. eigenvalues -- 5.63179 5.63916 5.70559 5.73665 5.80390 Alpha virt. eigenvalues -- 5.84442 5.90181 6.05407 6.07708 6.47606 Alpha virt. eigenvalues -- 6.55436 6.62384 6.74166 6.89304 6.96082 Alpha virt. eigenvalues -- 7.10130 7.23235 7.27674 7.39452 7.62516 Alpha virt. eigenvalues -- 8.27845 8.35657 8.36516 8.37110 8.39362 Alpha virt. eigenvalues -- 8.40191 8.44911 8.45470 8.46870 8.47425 Alpha virt. eigenvalues -- 8.50020 8.51121 8.52217 8.53060 8.53445 Alpha virt. eigenvalues -- 8.56447 8.58810 8.58995 8.59994 8.61021 Alpha virt. eigenvalues -- 8.61872 8.62439 8.63569 8.64944 8.65319 Alpha virt. eigenvalues -- 8.66738 8.68084 8.68652 8.69608 8.72305 Alpha virt. eigenvalues -- 8.75894 8.76880 8.77349 8.79260 8.80059 Alpha virt. eigenvalues -- 8.81499 8.81641 8.84782 8.86043 8.87011 Alpha virt. eigenvalues -- 8.87433 8.88773 8.89869 8.92105 8.94612 Alpha virt. eigenvalues -- 8.95286 8.97346 8.98714 9.01132 9.01987 Alpha virt. eigenvalues -- 9.05511 9.08683 9.18276 9.25438 9.29575 Alpha virt. eigenvalues -- 9.32161 9.35812 9.38884 9.61326 9.69205 Alpha virt. eigenvalues -- 9.86598 9.91449 17.48934 17.88064 17.99654 Alpha virt. eigenvalues -- 23.84111 23.87583 23.99821 24.05096 24.12123 Alpha virt. eigenvalues -- 24.14545 24.16073 24.16480 24.17613 24.19763 Alpha virt. eigenvalues -- 24.20812 24.21371 24.22746 24.24436 24.28072 Alpha virt. eigenvalues -- 24.29772 24.31803 24.32706 24.33995 24.37838 Alpha virt. eigenvalues -- 24.39269 24.43223 35.75017 35.76345 35.86888 Alpha virt. eigenvalues -- 35.88890 36.00987 50.32447 67.01623 67.05784 Alpha virt. eigenvalues -- 189.58526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.761058 -0.006970 0.000006 0.017750 -0.016450 -0.002061 2 F -0.006970 9.253059 0.000174 -0.003548 -0.000897 -0.001619 3 F 0.000006 0.000174 9.325371 0.002920 0.000794 0.000122 4 O 0.017750 -0.003548 0.002920 8.537017 0.058670 -0.043318 5 N -0.016450 -0.000897 0.000794 0.058670 6.655900 -0.180174 6 N -0.002061 -0.001619 0.000122 -0.043318 -0.180174 7.379730 7 N 0.000232 -0.000285 0.001174 -0.004961 0.024542 -0.017152 8 N -0.209966 0.000030 -0.000024 0.032539 -0.005830 0.001042 9 N 0.000042 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004913 -0.002100 0.001241 0.014561 -0.010715 0.331526 11 C -0.009363 -0.007763 -0.014312 -0.032630 0.301129 -0.188085 12 C 0.185357 -0.064764 -0.000275 -0.000806 -0.401334 -0.093096 13 C 0.150896 -0.111494 -0.037271 0.073352 -0.131450 0.009627 14 C 0.184444 -0.024905 0.003548 -0.023588 -0.011557 -0.050271 15 C -0.151428 -0.029711 -0.003326 0.084020 -0.006627 -0.000017 16 C -1.498929 0.026617 0.000123 0.056660 0.008722 -0.007362 17 C -3.161709 -0.001989 -0.000003 -0.054906 0.012414 0.018524 18 C 2.746479 0.005317 0.000014 -0.024540 0.000136 -0.019076 19 C -0.014250 -0.000000 -0.000000 -0.000255 -0.000147 0.000187 20 C 0.279411 -0.000041 -0.000001 0.000866 -0.001357 0.000904 21 C -0.209267 -0.000017 -0.000000 -0.001694 0.000238 0.002275 22 C -0.036678 -0.000002 -0.000000 0.001788 -0.000601 0.000800 23 C -0.031044 -0.000001 0.000000 0.000751 -0.000641 0.000399 24 C -0.056722 -0.000001 0.000001 -0.001573 0.001776 -0.001219 25 C 0.314294 0.000096 -0.000002 0.030593 -0.001603 -0.008787 26 C -0.049530 0.019901 -0.070218 -0.091051 0.034571 0.130439 27 C 0.046070 0.019890 -0.036181 -0.070711 0.157441 0.047473 28 C 0.019029 0.000578 0.317544 0.069320 0.049480 -0.009791 29 C -0.005626 0.079439 -0.187791 0.031390 0.026437 0.016237 30 C -0.022410 -0.009310 0.033333 -0.010661 0.047737 -0.015590 31 C -0.097462 0.165611 0.014509 -0.050072 0.110872 -0.002427 32 H 0.000334 -0.000046 -0.000039 0.001165 0.011313 -0.042647 33 H -0.000109 0.002439 -0.001729 -0.002070 -0.075564 0.005197 34 H 0.007301 -0.001469 0.000578 0.018918 -0.072231 0.102822 35 H -0.147460 0.018348 0.000174 -0.014690 -0.003654 -0.008866 36 H -0.183116 -0.000041 -0.000000 -0.000099 -0.000705 0.000516 37 H 0.011481 0.000004 0.000000 -0.000322 0.000303 -0.000199 38 H 0.000385 -0.000000 -0.000000 0.000036 -0.000001 0.000015 39 H 0.000068 0.000000 -0.000000 -0.000277 -0.000073 0.000363 40 H 0.000458 0.000048 -0.000010 0.004215 0.003607 -0.006939 41 H -0.000660 -0.001482 -0.024579 -0.005341 0.009852 -0.013915 42 H 0.000025 -0.001226 -0.015149 -0.000387 0.000111 -0.000113 43 H 0.000918 -0.025614 -0.001201 0.000124 -0.001292 0.000104 44 H -0.008244 0.003872 -0.000091 0.008153 0.026961 -0.012159 45 H -0.075142 -0.002264 0.000033 -0.008771 -0.076057 0.022701 46 H -0.003900 -0.001605 0.000601 -0.012649 -0.002484 0.001584 47 H -0.001484 0.000586 -0.000190 -0.000116 -0.000355 0.000282 48 H 0.002363 0.002424 -0.001095 0.003142 0.001479 -0.001368 7 8 9 10 11 12 1 S 0.000232 -0.209966 0.000042 0.004913 -0.009363 0.185357 2 F -0.000285 0.000030 0.000000 -0.002100 -0.007763 -0.064764 3 F 0.001174 -0.000024 0.000000 0.001241 -0.014312 -0.000275 4 O -0.004961 0.032539 0.000000 0.014561 -0.032630 -0.000806 5 N 0.024542 -0.005830 0.000000 -0.010715 0.301129 -0.401334 6 N -0.017152 0.001042 0.000000 0.331526 -0.188085 -0.093096 7 N 6.951965 -0.000203 0.000000 0.311786 0.163668 0.066234 8 N -0.000203 7.130744 0.000028 0.001092 0.004273 0.161053 9 N 0.000000 0.000028 6.863059 0.000000 -0.000000 -0.000001 10 C 0.311786 0.001092 0.000000 5.003574 -0.307142 -0.002872 11 C 0.163668 0.004273 -0.000000 -0.307142 6.309706 -1.177066 12 C 0.066234 0.161053 -0.000001 -0.002872 -1.177066 12.600733 13 C 0.009179 -0.010464 -0.000009 -0.060965 0.343100 -2.018535 14 C 0.009547 -0.233385 0.000022 -0.026976 -0.051187 0.852819 15 C 0.000823 0.103666 -0.000000 0.001277 -0.014780 -0.194612 16 C 0.004172 0.424638 -0.000143 -0.015106 0.017345 0.223349 17 C -0.000397 0.110317 -0.000119 -0.003091 0.007985 -0.109898 18 C 0.001056 -0.209162 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0.001205 -0.033342 -0.034423 -0.000223 35 H -0.000162 -0.000003 0.000025 -0.002669 -0.001449 -0.000433 36 H -0.032573 0.001840 -0.000266 -0.000278 0.000077 0.000000 37 H 0.672958 -0.014936 0.001732 -0.002836 0.000012 0.000000 38 H -0.014936 0.617264 -0.000962 0.001951 -0.000002 0.000000 39 H 0.001732 -0.000962 0.614480 -0.015977 -0.000033 -0.000000 40 H -0.002836 0.001951 -0.015977 0.682944 0.001560 0.000007 41 H 0.000012 -0.000002 -0.000033 0.001560 0.650474 0.002441 42 H 0.000000 0.000000 -0.000000 0.000007 0.002441 0.636943 43 H -0.000000 0.000000 -0.000000 0.000002 0.001041 0.003287 44 H 0.000229 -0.000012 -0.000003 0.000757 0.001207 -0.000140 45 H 0.000595 -0.000159 -0.000021 -0.003611 -0.005327 -0.000260 46 H 0.000399 -0.000040 0.000298 -0.007657 -0.002065 -0.000105 47 H -0.000438 0.000035 -0.000053 0.002028 -0.000000 0.000107 48 H 0.000013 -0.000000 -0.000016 0.000749 -0.001029 -0.000655 43 44 45 46 47 48 1 S 0.000918 -0.008244 -0.075142 -0.003900 -0.001484 0.002363 2 F -0.025614 0.003872 -0.002264 -0.001605 0.000586 0.002424 3 F -0.001201 -0.000091 0.000033 0.000601 -0.000190 -0.001095 4 O 0.000124 0.008153 -0.008771 -0.012649 -0.000116 0.003142 5 N -0.001292 0.026961 -0.076057 -0.002484 -0.000355 0.001479 6 N 0.000104 -0.012159 0.022701 0.001584 0.000282 -0.001368 7 N 0.000091 -0.006556 0.004815 0.000012 0.000058 0.000188 8 N -0.000108 0.013732 -0.026515 -0.011594 0.007609 0.004399 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000138 0.003620 -0.029504 -0.001422 0.000297 0.001096 11 C 0.000891 0.048401 0.014937 0.004556 -0.001051 -0.008561 12 C 0.002421 0.373587 0.254909 -0.017032 -0.026371 0.013735 13 C 0.005108 -0.135459 -0.044490 -0.010311 -0.012902 0.014712 14 C -0.003686 0.025871 0.056912 0.014445 -0.083210 -0.137106 15 C 0.004057 0.005375 -0.062620 0.325165 0.532597 0.486859 16 C -0.002972 -0.002584 0.174187 0.018786 0.009316 -0.072374 17 C -0.000025 -0.005304 0.060433 -0.009188 0.010161 -0.007448 18 C -0.000475 0.000805 -0.073610 -0.007843 -0.029053 -0.000144 19 C 0.000000 0.000082 0.001429 0.000071 -0.000035 -0.000001 20 C -0.000014 -0.001264 0.005153 -0.000597 -0.002668 0.002310 21 C -0.000012 -0.000625 0.001374 0.002430 -0.002326 0.000149 22 C -0.000001 -0.000120 -0.000918 0.000646 -0.000266 0.000075 23 C 0.000001 0.000100 0.003826 0.000704 -0.000249 -0.000073 24 C 0.000005 0.000776 0.003903 -0.001107 0.001648 -0.001209 25 C 0.000017 0.001742 -0.016352 0.005487 0.001462 -0.001774 26 C 0.007179 -0.011709 -0.053280 0.035235 0.011462 0.019047 27 C 0.007858 -0.003645 0.005918 0.014568 -0.006396 0.025013 28 C -0.018028 -0.005985 0.004514 -0.005573 -0.007822 -0.005347 29 C -0.083926 0.008711 -0.001344 -0.002820 0.002660 0.010858 30 C 0.387698 0.039248 -0.012332 0.001175 0.003926 0.014169 31 C -0.030068 0.025085 -0.026498 -0.006069 0.014649 0.051238 32 H -0.000044 0.001653 -0.004407 -0.000131 0.000012 0.000041 33 H -0.000749 -0.021625 0.017789 0.000227 -0.000267 -0.000776 34 H 0.000055 -0.008370 0.026817 0.009370 -0.000090 -0.002636 35 H -0.005804 -0.026498 0.027752 0.008229 -0.035150 -0.018525 36 H -0.000002 -0.000693 -0.001900 -0.000724 0.001460 -0.000356 37 H -0.000000 0.000229 0.000595 0.000399 -0.000438 0.000013 38 H 0.000000 -0.000012 -0.000159 -0.000040 0.000035 -0.000000 39 H -0.000000 -0.000003 -0.000021 0.000298 -0.000053 -0.000016 40 H 0.000002 0.000757 -0.003611 -0.007657 0.002028 0.000749 41 H 0.001041 0.001207 -0.005327 -0.002065 -0.000000 -0.001029 42 H 0.003287 -0.000140 -0.000260 -0.000105 0.000107 -0.000655 43 H 0.660017 -0.002528 0.000553 0.000301 0.000154 -0.001473 44 H -0.002528 0.700150 -0.103370 -0.003108 0.001388 0.002611 45 H 0.000553 -0.103370 0.785545 0.007927 -0.004939 -0.005280 46 H 0.000301 -0.003108 0.007927 0.635369 -0.027067 -0.040705 47 H 0.000154 0.001388 -0.004939 -0.027067 0.575482 -0.005510 48 H -0.001473 0.002611 -0.005280 -0.040705 -0.005510 0.602014 Mulliken charges: 1 1 S -0.733333 2 F -0.299270 3 F -0.308775 4 O -0.588912 5 N 0.457313 6 N -0.346617 7 N -0.457699 8 N -0.141454 9 N -0.271800 10 C 0.311516 11 C 0.200765 12 C -0.493674 13 C -0.146123 14 C -0.109051 15 C -0.441953 16 C 1.155912 17 C 0.736325 18 C -0.389779 19 C -0.842661 20 C 0.594222 21 C -0.122364 22 C -0.291170 23 C 1.077294 24 C -0.420045 25 C 0.008781 26 C 0.333520 27 C -0.225419 28 C -0.025672 29 C 0.093077 30 C -0.220489 31 C 0.235269 32 H 0.029398 33 H 0.038450 34 H 0.554929 35 H 0.111274 36 H 0.042309 37 H 0.039113 38 H 0.078002 39 H 0.090309 40 H 0.005471 41 H 0.058066 42 H 0.092128 43 H 0.096278 44 H 0.065975 45 H 0.156955 46 H 0.088208 47 H 0.070626 48 H 0.054777 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.733333 2 F -0.299270 3 F -0.308775 4 O -0.033984 5 N 0.457313 6 N -0.346617 7 N -0.457699 8 N -0.141454 9 N -0.271800 10 C 0.340914 11 C 0.239215 12 C -0.270744 13 C -0.146123 14 C 0.002223 15 C -0.228342 16 C 1.155912 17 C 0.778634 18 C -0.389779 19 C -0.842661 20 C 0.594222 21 C -0.083252 22 C -0.213167 23 C 1.077294 24 C -0.329736 25 C 0.014252 26 C 0.333520 27 C -0.167353 28 C -0.025672 29 C 0.185205 30 C -0.124211 31 C 0.235269 Electronic spatial extent (au): = 99862.3579 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2770 Y= 0.8363 Z= -3.0510 Tot= 12.6781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.8966 YY= -194.5311 ZZ= -235.0374 XY= -100.3758 XZ= -91.6076 YZ= -4.5128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2585 YY= 16.6239 ZZ= -23.8824 XY= -100.3758 XZ= -91.6076 YZ= -4.5128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.0020 YYY= -5101.7751 ZZZ= -3952.6713 XYY= -1033.1027 XXY= -1699.3371 XXZ= -1228.0756 XZZ= -1022.0887 YZZ= -1554.3451 YYZ= -1184.1077 XYZ= -573.2062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4206.5693 YYYY= -93816.3757 ZZZZ= -59658.0094 XXXY= -2316.6987 XXXZ= -2928.0339 YYYX= -12013.1084 YYYZ= -27050.6277 ZZZX= -12707.2989 ZZZY= -24026.0984 XXYY= -16332.3982 XXZZ= -11090.1290 YYZZ= -21573.7000 XXYZ= -8510.1802 YYXZ= -5034.9057 ZZXY= -5563.2176 N-N= 3.126436925984D+03 E-N=-1.046095203009D+04 KE= 1.789334754333D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\04-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0,-2.9 92906,7.92761,6.677156\F,0,-2.007183,10.812285,2.835668\F,0,2.411871,9 .469715,-0.00025\O,0,1.072973,8.393431,4.47101\N,0,1.117306,11.169542, 5.084517\N,0,2.1516,10.906387,5.915085\N,0,2.700001,12.550426,4.462593 \N,0,-0.511361,7.358194,6.486201\N,0,3.789794,4.282057,11.978699\C,0,3 .071528,11.758997,5.503596\C,0,1.464434,12.144995,4.227292\C,0,-0.1048 93,10.396095,5.145254\C,0,-0.064512,9.169005,4.193334\C,0,-1.3652,8.31 9388,4.372097\C,0,-1.373731,7.104181,3.433478\C,0,-1.499353,7.859261,5 .800298\C,0,-2.209264,7.235637,8.040484\C,0,-0.890935,7.007123,7.76530 4\C,0,2.997877,4.744393,11.268503\C,0,0.109705,6.429046,8.681394\C,0,- 0.108397,6.398508,10.064212\C,0,0.832825,5.843691,10.916369\C,0,2.0175 42,5.316298,10.389662\C,0,2.251335,5.34908,9.010584\C,0,1.300653,5.902 724,8.167365\C,0,0.062354,9.652418,2.751269\C,0,1.187879,9.325579,1.99 7016\C,0,1.313113,9.799861,0.701463\C,0,0.352736,10.600426,0.10576\C,0 ,-0.775804,10.932657,0.846853\C,0,-0.899419,10.457765,2.141267\H,0,4.0 42505,11.816286,5.974898\H,0,0.795188,12.524345,3.468585\H,0,0.904883, 7.946703,5.320333\H,0,-2.219825,8.956956,4.135793\H,0,-2.75778,7.02200 7,8.9457\H,0,-1.011593,6.825608,10.485809\H,0,0.658228,5.825516,11.985 921\H,0,3.170085,4.940635,8.605512\H,0,1.475497,5.924426,7.098216\H,0, 1.961238,8.705602,2.43\H,0,0.485211,10.954006,-0.909459\H,0,-1.559174, 11.555908,0.432588\H,0,-0.946168,11.045178,4.900601\H,0,-0.210372,10.0 61368,6.177542\H,0,-0.494508,6.482329,3.614576\H,0,-2.270296,6.502764, 3.599906\H,0,-1.36505,7.426593,2.389905\\Version=ES64L-G16RevA.03\HF=- 1795.3985884\RMSD=3.994e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 1 days 11 hours 39 minutes 16.3 seconds. Elapsed time: 0 days 8 hours 55 minutes 25.9 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 4 14:10:13 2024.