Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_chloroform_UV.com Output=isavuconazole_2113413_PBE1PBE_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108506.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= 108508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 29-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_PBE1PBE_chloroform_UV.chk ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=c hloroform) ---------------------------------------------------------------------- 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=7,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------- isavuconazole_2113413_PBE1PBE_chloroform_UV ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.19644 5.35019 7.72316 F -0.34943 7.41205 1.48926 F 2.97141 10.15475 4.81114 O 2.74531 5.92376 5.04799 H 1.79862 5.73717 4.99573 N 5.14333 6.0976 1.60803 N 4.90403 8.15571 2.51501 N 4.75055 7.2001 3.45665 N 1.89174 7.72006 8.74835 N -0.1171 9.16317 15.93489 C 5.13781 7.44417 1.42836 C 4.89139 5.98309 2.89781 C 4.43025 7.54545 4.81726 C 2.93506 7.31525 5.14026 C 2.02468 8.09544 4.13344 C 1.20213 7.39242 3.24796 C 0.43522 8.10106 2.33539 C 0.40671 9.49796 2.32626 C 1.25313 10.17542 3.17892 C 2.05973 9.48734 4.04107 C 2.58443 7.83753 6.4752 C 2.2166 7.11623 7.59741 C 1.75363 5.49823 9.3451 C 1.63925 6.84078 9.72741 C 1.26465 7.31667 11.06794 C 1.06225 6.42926 12.13288 C 0.70664 6.90006 13.38642 C 0.54878 8.27665 13.59238 C 0.75107 9.17322 12.53459 C 1.10598 8.69203 11.28553 C 0.18153 8.76609 14.88456 H 5.31719 7.9155 0.47151 H 4.80288 5.0673 3.464 H 1.18582 6.30978 3.20563 H -0.32435 9.99887 1.69255 H 2.60215 8.91492 6.60388 H 1.58901 4.61606 9.9488 H 1.18512 5.36034 11.99548 H 0.55193 6.20875 14.20748 H 0.62856 10.23849 12.69744 H 1.26416 9.37713 10.46026 H 4.68627 8.5933 4.95963 H 5.02046 6.92667 5.49796 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196439 5.350187 7.723159 2 9 0 -0.349432 7.412048 1.489263 3 9 0 2.971408 10.154755 4.811136 4 8 0 2.745306 5.923762 5.047992 5 1 0 1.798617 5.737171 4.995728 6 7 0 5.143333 6.097605 1.608031 7 7 0 4.904028 8.155713 2.515014 8 7 0 4.750548 7.200102 3.456648 9 7 0 1.891738 7.720058 8.748354 10 7 0 -0.117099 9.163169 15.934888 11 6 0 5.137810 7.444167 1.428360 12 6 0 4.891386 5.983089 2.897811 13 6 0 4.430255 7.545448 4.817263 14 6 0 2.935060 7.315246 5.140263 15 6 0 2.024677 8.095441 4.133444 16 6 0 1.202129 7.392423 3.247961 17 6 0 0.435220 8.101055 2.335391 18 6 0 0.406705 9.497958 2.326264 19 6 0 1.253130 10.175422 3.178919 20 6 0 2.059727 9.487344 4.041067 21 6 0 2.584425 7.837525 6.475200 22 6 0 2.216600 7.116234 7.597410 23 6 0 1.753631 5.498227 9.345097 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062254 6.429264 12.132882 27 6 0 0.706641 6.900058 13.386423 28 6 0 0.548779 8.276650 13.592383 29 6 0 0.751070 9.173224 12.534586 30 6 0 1.105975 8.692031 11.285526 31 6 0 0.181532 8.766091 14.884558 32 1 0 5.317193 7.915500 0.471508 33 1 0 4.802881 5.067296 3.464004 34 1 0 1.185816 6.309777 3.205631 35 1 0 -0.324348 9.998867 1.692545 36 1 0 2.602152 8.914917 6.603878 37 1 0 1.589010 4.616060 9.948804 38 1 0 1.185115 5.360344 11.995481 39 1 0 0.551933 6.208746 14.207484 40 1 0 0.628559 10.238485 12.697435 41 1 0 1.264161 9.377131 10.460257 42 1 0 4.686270 8.593304 4.959631 43 1 0 5.020465 6.926665 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440115 4.574337 0.966317 0.000000 6 N 6.829173 5.649100 5.606925 4.196914 4.774257 7 N 6.505904 5.404077 3.606018 4.007201 4.652619 8 N 5.305542 5.470404 3.705395 2.860492 3.636321 9 N 2.600030 7.603428 4.753433 4.200945 4.245317 10 N 9.344720 14.553229 11.587061 11.713737 11.622076 11 C 7.256784 5.487674 4.846004 4.597547 5.175921 12 C 5.563029 5.611783 4.974930 3.038496 3.745257 13 C 4.272392 5.825701 2.989441 2.349926 3.198005 14 C 3.328418 4.911930 2.858751 1.407391 1.950055 15 C 4.522386 3.618717 2.365659 2.464121 2.521126 16 C 5.018643 2.345367 3.633778 2.788991 2.479989 17 C 6.300572 1.344002 4.096248 4.175561 3.811062 18 C 7.038013 2.371357 3.630933 5.064754 4.817362 19 C 6.694986 3.613776 2.370029 4.878180 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878962 2.392759 2.686600 22 C 1.770633 6.631854 4.191142 2.863748 2.974100 23 C 1.687803 8.354622 6.612340 4.430532 4.356160 24 C 2.559169 8.494018 6.076749 4.895023 4.861294 25 C 3.990339 9.714183 7.079218 6.353917 6.296955 26 C 4.679363 10.781714 8.433986 7.299580 7.208342 27 C 6.057570 11.954909 9.447633 8.639372 8.540988 28 C 6.762156 12.167162 9.300898 9.130577 9.050609 29 C 6.313045 11.238861 8.095986 8.401492 8.350940 30 C 5.004747 9.986157 6.894717 7.018372 6.983732 31 C 8.186201 13.474023 10.544460 10.555084 10.467964 32 H 8.300987 5.779267 5.417503 5.614787 6.131400 33 H 5.001397 5.995314 5.572369 2.734258 3.438097 34 H 4.727603 2.553019 4.533193 2.444445 1.976828 35 H 8.020779 2.594915 4.540035 6.106413 5.794830 36 H 3.758283 6.093419 2.210763 3.374653 3.651011 37 H 2.421035 9.118056 7.680091 5.202409 5.082695 38 H 4.390400 10.814108 8.819979 7.142775 7.036684 39 H 6.744479 12.806777 10.474550 9.422759 9.307688 40 H 7.148225 11.600359 8.227373 9.033905 8.997064 41 H 4.957532 9.324375 5.952475 6.588791 6.587566 42 H 4.934993 6.228733 2.323990 3.301758 4.061692 43 H 3.925799 6.718711 3.884705 2.526784 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566909 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319761 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800280 14.323519 13 C 3.592200 2.428422 1.439835 4.682738 12.120109 14 C 4.340021 3.387499 2.478672 3.777660 11.369012 15 C 4.482753 3.303575 2.947890 4.632060 12.041650 16 C 4.460831 3.850179 3.559749 5.553128 12.877656 17 C 5.168094 4.472750 4.548735 6.587313 13.652086 18 C 5.874854 4.697144 5.042508 6.827114 13.622815 19 C 5.850638 4.224814 4.600173 6.120069 12.869224 20 C 5.188316 3.491723 3.579600 5.030912 12.095728 21 C 5.767553 4.600530 3.769622 2.379253 9.926795 22 C 6.743592 5.842391 4.855290 1.339706 8.896608 23 C 8.468266 7.977297 6.822882 2.304714 7.768962 24 C 8.874415 8.025367 7.009405 1.339941 6.856459 25 C 10.296606 9.332821 8.372382 2.436478 5.385724 26 C 11.293259 10.499678 9.459109 3.716076 4.829116 27 C 12.611847 11.721018 10.725840 4.856803 3.506407 28 C 13.018558 11.903400 11.024833 5.057465 2.591648 29 C 12.171319 10.893769 10.114247 4.212881 3.509398 30 C 10.802093 9.572603 8.763566 2.828320 4.830574 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149902 3.232512 2.133461 6.590619 14.018036 34 H 4.273088 4.208269 3.682798 5.762725 13.110050 35 H 6.717330 5.604426 6.058029 7.738763 14.268345 36 H 6.273224 4.753297 4.178666 2.555612 9.722330 37 H 9.186767 8.875794 7.669464 3.341785 7.708451 38 H 11.140474 10.560476 9.434442 4.075709 5.628158 39 H 13.410426 12.627164 11.584111 5.820760 3.487140 40 H 12.669055 11.238295 10.564786 4.851117 3.491907 41 H 10.206134 8.824250 8.120646 2.463809 5.650243 42 H 4.203646 2.493002 2.050391 4.788151 11.993889 43 H 3.979198 3.228329 2.077160 4.580769 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086806 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336267 3.964775 3.592621 2.567063 1.398177 17 C 4.834104 4.965834 4.735894 3.838490 2.399875 18 C 5.235231 5.726546 5.119211 4.367539 2.801926 19 C 5.061121 5.558020 4.437911 3.854396 2.415103 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643136 2.498230 1.475729 2.421499 22 C 6.833607 5.524919 3.579624 2.567754 3.604822 23 C 8.826895 7.186661 5.644175 4.730535 5.829264 24 C 9.026531 7.612848 5.691733 4.790217 5.745888 25 C 10.389372 9.037842 7.010300 6.158537 7.019353 26 C 11.498999 10.007390 8.130657 7.293085 8.227601 27 C 12.764270 11.329780 9.365486 8.552040 9.422515 28 C 13.027497 11.768285 9.623058 8.834985 9.575105 29 C 12.065711 10.962965 8.703053 7.930820 8.565213 30 C 10.722713 9.592782 7.362331 6.557846 7.235483 31 C 14.400744 13.176112 10.995092 10.229279 10.928559 32 H 1.081619 3.130890 4.450751 5.275617 4.927760 33 H 3.147307 1.080317 2.848052 3.369255 4.163680 34 H 4.479262 3.732657 3.827613 2.795286 2.180165 35 H 6.035848 6.692012 6.195916 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653504 7.905122 6.556424 5.676224 6.790752 38 H 11.473019 9.843366 8.175110 7.340161 8.366436 39 H 13.633141 12.115712 10.247166 9.440240 10.354462 40 H 12.455264 11.502727 9.154368 8.424733 8.937770 41 H 10.015821 9.048031 6.724775 5.945217 6.499975 42 H 3.740893 3.332626 1.088032 2.175499 2.830994 43 H 4.104053 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784322 2.384012 1.379280 0.000000 20 C 2.398580 2.733158 2.381836 1.366510 0.000000 21 C 3.538916 4.671889 4.971234 4.254830 2.987008 22 C 4.474722 5.641988 6.060801 5.459851 4.277189 23 C 6.408370 7.592687 8.189998 7.755540 6.643755 24 C 6.517568 7.594734 7.959698 7.358786 6.286148 25 C 7.820593 8.806849 9.050467 8.391020 7.397357 26 C 8.938068 9.958860 10.296426 9.707914 8.707714 27 C 10.162497 11.119414 11.365129 10.734049 9.790841 28 C 10.402682 11.258934 11.333014 10.608566 9.745583 29 C 9.466579 10.260258 10.219289 9.422578 8.599484 30 C 8.142523 8.994670 9.022576 8.242523 7.350126 31 C 11.761759 12.569337 12.581617 11.838772 11.028559 32 H 4.991598 5.228972 5.482443 5.380886 5.081686 33 H 4.291655 5.436352 6.344413 6.226954 5.233997 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397499 2.142868 1.089471 2.174607 3.385414 36 H 3.942110 4.855713 4.843336 3.890897 2.681398 37 H 7.263550 8.452247 9.128740 8.766451 7.671528 38 H 8.980464 10.069319 10.546067 10.045963 9.003876 39 H 11.042418 12.022523 12.328966 11.741186 10.787895 40 H 9.885424 10.581963 10.399942 9.539194 8.805973 41 H 7.480650 8.266133 8.179956 7.324976 6.469240 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456359 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794581 2.426252 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776458 2.420809 28 C 7.415590 6.329920 5.216392 4.264840 2.794078 29 C 6.470042 5.545691 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017687 11.360722 33 H 4.654355 5.288860 6.638590 7.237684 8.683233 34 H 3.870427 4.582642 6.218848 6.559055 7.926910 35 H 6.000512 7.045099 9.117857 8.853721 9.880137 36 H 1.085194 2.090698 4.461843 3.871138 4.926574 37 H 4.840931 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746280 2.166532 39 H 8.159176 6.876607 5.058826 4.653253 3.404734 40 H 6.950268 6.187130 5.913882 4.624604 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699241 3.903701 6.116550 5.923463 7.116788 43 H 2.778299 3.507887 5.245290 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790612 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384794 0.000000 31 C 3.715932 2.449944 1.429734 2.452040 3.716599 32 H 12.502042 13.750758 13.965155 12.959522 11.631008 33 H 9.539219 10.890023 11.444710 10.749478 9.379873 34 H 8.928906 10.209141 10.590516 9.768200 8.424145 35 H 11.120493 12.141348 12.055477 10.926484 9.786671 36 H 6.254570 7.324994 7.311835 6.218241 4.919965 37 H 2.887105 4.220479 5.268555 5.306237 4.316676 38 H 1.084695 2.129407 3.385242 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875174 3.409677 2.157798 1.084578 2.147774 41 H 3.395344 3.874167 3.396033 2.146551 1.084183 42 H 8.322986 9.471819 9.578283 8.555820 7.269471 43 H 7.741898 8.990972 9.345483 8.531636 7.206637 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976619 5.207884 3.833233 0.000000 35 H 13.259142 6.136639 7.331230 4.263732 0.000000 36 H 8.628512 6.780578 5.431961 4.510083 5.818981 37 H 6.600411 10.705363 7.251566 6.964311 10.039988 38 H 4.577451 12.506192 9.271473 8.840978 11.399336 39 H 2.671262 14.638912 11.610161 11.020562 13.105594 40 H 2.674189 13.298603 11.376397 10.287839 11.048667 41 H 4.595639 10.878352 8.946774 7.876827 8.932116 42 H 10.900766 4.582655 3.831870 4.532570 6.144571 43 H 10.719464 5.131384 2.764342 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214944 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540515 6.331595 4.959713 4.304058 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480098 42 H 2.674048 7.092485 8.497841 10.406808 8.890740 43 H 3.320306 6.076492 7.705907 9.815239 9.060319 41 42 43 41 H 0.000000 42 H 6.525496 0.000000 43 H 6.688719 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939284290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.03D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.18D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3407. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3243 1791. Error on total polarization charges = 0.01871 SCF Done: E(RPBE1PBE) = -1753.48676198 A.U. after 20 cycles NFock= 20 Conv=0.45D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.13558455D+03 **** Warning!!: The smallest alpha delta epsilon is 0.38464975D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3407. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3243 1791. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 112 NMult 100 NNew 12 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3455 -1.3868 2.4798 8.1920 0.1923 2 -0.1472 0.4600 -1.1580 1.5742 0.0556 3 0.2685 -0.3481 1.1186 1.4445 0.0709 4 -0.5345 -0.0930 1.6147 2.9016 0.1771 5 0.0493 -0.2087 -0.0633 0.0500 0.0033 6 0.0184 0.3418 0.1225 0.1321 0.0089 7 -0.1264 -0.0446 0.4635 0.2328 0.0174 8 -0.0517 0.0746 -0.0105 0.0084 0.0007 9 0.0580 0.0402 -0.2678 0.0767 0.0062 10 0.3143 0.0777 -0.7050 0.6018 0.0501 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0122 0.0491 -0.0876 0.0102 0.1938 2 0.0080 -0.0245 0.0610 0.0044 0.0552 3 -0.0196 0.0256 -0.0824 0.0078 0.0709 4 0.0490 0.0086 -0.1477 0.0243 0.1769 5 -0.0046 0.0208 0.0061 0.0005 0.0033 6 -0.0017 -0.0347 -0.0126 0.0014 0.0090 7 0.0141 0.0052 -0.0521 0.0029 0.0174 8 0.0059 -0.0089 0.0012 0.0001 0.0006 9 -0.0063 -0.0049 0.0326 0.0011 0.0062 10 -0.0401 -0.0096 0.0880 0.0094 0.0505 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.7454 0.4737 0.3921 2 0.9690 -0.2051 -0.2470 3 -1.6651 0.2865 0.3901 4 -1.9283 1.3263 -0.5749 5 -0.5643 -0.0370 0.0920 6 0.4633 0.0465 -0.0901 7 -0.8714 0.3955 -0.1670 8 0.0532 0.0822 -0.1911 9 0.6549 -0.0911 -0.4874 10 1.3637 -0.8615 0.7808 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0858 1.5860 -2.1729 -0.0439 -0.3096 -0.8706 2 0.0563 -0.7326 1.4866 0.0188 0.1946 0.6753 3 -0.1379 0.7268 -2.1300 -0.2367 -0.2937 -0.9487 4 0.4744 0.1374 -4.7350 0.7418 0.1755 -2.0570 5 0.0987 0.5629 1.1149 -0.0531 -0.2714 0.5124 6 -0.0200 -0.7898 -0.5019 -0.1700 0.0011 -0.7809 7 0.1131 0.1481 -1.9198 0.2077 0.0917 -0.6226 8 0.0489 -0.2613 0.0839 0.0384 0.0071 -0.0304 9 -0.1346 -0.1364 0.7343 -0.0476 0.1459 0.4121 10 -0.5281 -0.2510 1.9227 -0.5803 0.0698 1.0313 <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 80.1447 -61.7348 188.5297 68.9799 86.84 2 -27.6398 -20.2597 17.4198 -10.1599 91.94 3 10.8060 -1.5457 66.6274 25.2959 87.05 4 -56.8342 -3.0369 74.4469 4.8586 89.71 5 18.3001 4.0179 -5.2442 5.6913 79.17 6 5.9232 -1.6354 -13.1295 -2.9472 94.14 7 -1.7362 -5.1215 -3.1792 -3.3456 91.74 8 -2.5175 -0.3969 -0.8931 -1.2692 106.11 9 -47.6844 -61.8539 -5.3041 -38.2808 135.31 10 75.4898 67.3020 -16.1292 42.2209 82.63 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) 1 426.4581 464.5900 -687.6813 67.7889 2 100.8771 66.7070 -202.2339 -11.5499 3 316.1988 70.5205 -308.5486 26.0569 4 -728.8586 87.2119 656.4608 4.9380 5 19.6618 -5.4640 4.1169 6.1049 6 -6.0349 -11.2378 7.8042 -3.1562 7 -77.8995 12.4847 54.7358 -3.5597 8 1.9440 -4.3386 -1.4189 -1.2712 9 -26.8708 2.5897 -92.3177 -38.8663 10 -303.1250 47.3349 389.2696 44.4932 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0042 -0.0681 -0.2172 0.2896 0.1931 2 -0.0012 -0.0113 -0.0706 0.0831 0.0554 3 -0.0053 -0.0089 -0.0921 0.1063 0.0709 4 -0.0262 -0.0008 -0.2385 0.2655 0.1770 5 -0.0002 -0.0043 -0.0004 0.0050 0.0033 6 -0.0000 -0.0119 -0.0015 0.0134 0.0090 7 -0.0018 -0.0002 -0.0241 0.0261 0.0174 8 -0.0003 -0.0007 -0.0000 0.0010 0.0007 9 -0.0004 -0.0002 -0.0087 0.0093 0.0062 10 -0.0126 -0.0007 -0.0621 0.0754 0.0503 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9584 eV 1293.70 nm f=0.1923 =0.000 107 ->109 0.14377 108 ->109 0.78504 108 <-109 -0.37948 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.45154256 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 1.4409 eV 860.44 nm f=0.0556 =0.000 107 ->109 0.68925 108 ->109 -0.16187 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0034 eV 618.86 nm f=0.0709 =0.000 105 ->109 -0.19171 106 ->109 0.67097 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4916 eV 497.61 nm f=0.1771 =0.000 104 ->109 0.13235 105 ->109 0.64983 106 ->109 0.16684 108 ->110 0.16752 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6873 eV 461.36 nm f=0.0033 =0.000 104 ->109 0.60848 108 ->110 -0.35020 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7507 eV 450.74 nm f=0.0089 =0.000 104 ->109 0.32430 105 ->109 -0.19108 106 ->109 -0.10174 108 ->110 0.58687 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.0558 eV 405.73 nm f=0.0174 =0.000 103 ->109 0.70479 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2353 eV 383.23 nm f=0.0007 =0.000 102 ->109 0.70454 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2801 eV 377.99 nm f=0.0062 =0.000 100 ->109 0.65035 101 ->109 0.24815 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3954 eV 365.15 nm f=0.0501 =0.000 97 ->109 -0.10208 100 ->109 -0.23409 101 ->109 0.64728 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10828 -24.78821 -24.78180 -19.25538 -14.48482 Alpha occ. eigenvalues -- -14.43082 -14.41710 -14.40049 -14.38587 -10.34817 Alpha occ. eigenvalues -- -10.33655 -10.31739 -10.31693 -10.31433 -10.30983 Alpha occ. eigenvalues -- -10.30327 -10.29700 -10.29432 -10.29308 -10.28421 Alpha occ. eigenvalues -- -10.28134 -10.27593 -10.27250 -10.26843 -10.26724 Alpha occ. eigenvalues -- -10.26523 -10.25975 -10.24612 -10.23681 -10.21509 Alpha occ. eigenvalues -- -8.09024 -6.02638 -6.02278 -6.02125 -1.26994 Alpha occ. eigenvalues -- -1.25877 -1.13001 -1.11520 -1.04462 -0.95736 Alpha occ. eigenvalues -- -0.95069 -0.92809 -0.90710 -0.88715 -0.87629 Alpha occ. eigenvalues -- -0.87452 -0.84490 -0.81148 -0.81013 -0.78145 Alpha occ. eigenvalues -- -0.77340 -0.75509 -0.70583 -0.69566 -0.66759 Alpha occ. eigenvalues -- -0.66476 -0.64958 -0.64343 -0.63608 -0.62461 Alpha occ. eigenvalues -- -0.61168 -0.59952 -0.58274 -0.57745 -0.56452 Alpha occ. eigenvalues -- -0.55765 -0.54731 -0.53456 -0.52706 -0.52293 Alpha occ. eigenvalues -- -0.50936 -0.49853 -0.49641 -0.49019 -0.48622 Alpha occ. eigenvalues -- -0.48359 -0.47207 -0.46995 -0.46331 -0.46248 Alpha occ. eigenvalues -- -0.45177 -0.44947 -0.44604 -0.44092 -0.43865 Alpha occ. eigenvalues -- -0.43271 -0.41547 -0.41408 -0.40455 -0.39939 Alpha occ. eigenvalues -- -0.39734 -0.39196 -0.38662 -0.37433 -0.36685 Alpha occ. eigenvalues -- -0.35998 -0.35083 -0.34848 -0.34042 -0.33722 Alpha occ. eigenvalues -- -0.31769 -0.30988 -0.30403 -0.29143 -0.28244 Alpha occ. eigenvalues -- -0.27641 -0.25575 -0.20685 Alpha virt. eigenvalues -- -0.16838 -0.08962 -0.04387 -0.03030 -0.01570 Alpha virt. eigenvalues -- -0.01391 -0.00882 -0.00806 -0.00060 0.00225 Alpha virt. eigenvalues -- 0.00829 0.00931 0.01573 0.01627 0.01845 Alpha virt. eigenvalues -- 0.02087 0.02755 0.02972 0.03102 0.03618 Alpha virt. eigenvalues -- 0.03796 0.04041 0.04358 0.04699 0.05197 Alpha virt. eigenvalues -- 0.05259 0.05622 0.05945 0.06487 0.06627 Alpha virt. eigenvalues -- 0.06953 0.07270 0.07425 0.07569 0.08081 Alpha virt. eigenvalues -- 0.08209 0.08375 0.08891 0.08964 0.09190 Alpha virt. eigenvalues -- 0.09521 0.09888 0.10314 0.10360 0.10698 Alpha virt. eigenvalues -- 0.10874 0.11042 0.11323 0.11383 0.11739 Alpha virt. eigenvalues -- 0.12018 0.12483 0.12666 0.12759 0.12877 Alpha virt. eigenvalues -- 0.13009 0.13177 0.13360 0.13580 0.13665 Alpha virt. eigenvalues -- 0.13762 0.14004 0.14193 0.14563 0.14695 Alpha virt. eigenvalues -- 0.14763 0.14850 0.15367 0.15640 0.15667 Alpha virt. eigenvalues -- 0.15904 0.16016 0.16175 0.16609 0.16798 Alpha virt. eigenvalues -- 0.16983 0.17182 0.17700 0.17937 0.18194 Alpha virt. eigenvalues -- 0.18365 0.18875 0.18901 0.19239 0.19287 Alpha virt. eigenvalues -- 0.19314 0.19767 0.19865 0.20270 0.20476 Alpha virt. eigenvalues -- 0.20828 0.20941 0.21184 0.21498 0.21553 Alpha virt. eigenvalues -- 0.21837 0.22224 0.22582 0.22707 0.22991 Alpha virt. eigenvalues -- 0.23385 0.23446 0.23675 0.23865 0.24181 Alpha virt. eigenvalues -- 0.24388 0.24638 0.24774 0.24862 0.25251 Alpha virt. eigenvalues -- 0.25631 0.25657 0.25811 0.26087 0.26275 Alpha virt. eigenvalues -- 0.26358 0.26726 0.26992 0.27128 0.27268 Alpha virt. eigenvalues -- 0.27455 0.27705 0.27947 0.28456 0.28587 Alpha virt. eigenvalues -- 0.28692 0.28857 0.29282 0.29457 0.29688 Alpha virt. eigenvalues -- 0.29980 0.30153 0.30462 0.30731 0.30897 Alpha virt. eigenvalues -- 0.31108 0.31432 0.31624 0.31892 0.32288 Alpha virt. eigenvalues -- 0.32556 0.32823 0.33099 0.33283 0.33949 Alpha virt. eigenvalues -- 0.34141 0.34425 0.34811 0.35007 0.35434 Alpha virt. eigenvalues -- 0.35646 0.35971 0.36347 0.36483 0.36773 Alpha virt. eigenvalues -- 0.37097 0.37361 0.37698 0.38010 0.38234 Alpha virt. eigenvalues -- 0.38769 0.38962 0.39368 0.39551 0.40190 Alpha virt. eigenvalues -- 0.40469 0.41084 0.41268 0.41658 0.41804 Alpha virt. eigenvalues -- 0.41989 0.42592 0.42936 0.43306 0.43601 Alpha virt. eigenvalues -- 0.43830 0.44513 0.44707 0.44935 0.45082 Alpha virt. eigenvalues -- 0.45424 0.45918 0.46336 0.46648 0.47067 Alpha virt. eigenvalues -- 0.47342 0.47631 0.47938 0.48322 0.48916 Alpha virt. eigenvalues -- 0.49098 0.49249 0.49451 0.49995 0.50792 Alpha virt. eigenvalues -- 0.51193 0.51269 0.51617 0.51956 0.52356 Alpha virt. eigenvalues -- 0.52791 0.53348 0.53522 0.53967 0.54153 Alpha virt. eigenvalues -- 0.54435 0.55123 0.55342 0.55585 0.56438 Alpha virt. eigenvalues -- 0.56952 0.57176 0.57927 0.57973 0.58343 Alpha virt. eigenvalues -- 0.58440 0.58740 0.59048 0.59132 0.59759 Alpha virt. eigenvalues -- 0.59905 0.60539 0.60788 0.61177 0.61533 Alpha virt. eigenvalues -- 0.62226 0.62353 0.62469 0.62764 0.63035 Alpha virt. eigenvalues -- 0.63666 0.64604 0.64683 0.64779 0.65378 Alpha virt. eigenvalues -- 0.65494 0.65978 0.66120 0.66847 0.67258 Alpha virt. eigenvalues -- 0.67513 0.67600 0.68298 0.68499 0.68769 Alpha virt. eigenvalues -- 0.69143 0.69569 0.69707 0.70228 0.70468 Alpha virt. eigenvalues -- 0.70674 0.71258 0.71416 0.71520 0.71939 Alpha virt. eigenvalues -- 0.72767 0.72988 0.73819 0.73861 0.73962 Alpha virt. eigenvalues -- 0.74261 0.74363 0.75025 0.75336 0.75734 Alpha virt. eigenvalues -- 0.75939 0.75978 0.76055 0.76690 0.77095 Alpha virt. eigenvalues -- 0.77210 0.77529 0.77965 0.78152 0.78615 Alpha virt. eigenvalues -- 0.79001 0.79270 0.79654 0.80105 0.80287 Alpha virt. eigenvalues -- 0.80652 0.80816 0.81332 0.81581 0.82069 Alpha virt. eigenvalues -- 0.82421 0.83134 0.83508 0.83761 0.83896 Alpha virt. eigenvalues -- 0.84430 0.84867 0.85260 0.85763 0.86020 Alpha virt. eigenvalues -- 0.86406 0.87198 0.87386 0.87667 0.88227 Alpha virt. eigenvalues -- 0.88376 0.88776 0.89176 0.89377 0.89628 Alpha virt. eigenvalues -- 0.90008 0.90193 0.90363 0.90826 0.91107 Alpha virt. eigenvalues -- 0.91347 0.91510 0.91639 0.92370 0.92543 Alpha virt. eigenvalues -- 0.93258 0.93827 0.94088 0.94352 0.94645 Alpha virt. eigenvalues -- 0.94996 0.95268 0.95697 0.95809 0.96533 Alpha virt. eigenvalues -- 0.96810 0.96868 0.97097 0.98014 0.98590 Alpha virt. eigenvalues -- 0.98935 0.99448 1.00158 1.00768 1.00856 Alpha virt. eigenvalues -- 1.00961 1.01220 1.01967 1.02552 1.03026 Alpha virt. eigenvalues -- 1.03490 1.03906 1.05006 1.05516 1.05655 Alpha virt. eigenvalues -- 1.05912 1.06300 1.06949 1.07135 1.07404 Alpha virt. eigenvalues -- 1.08877 1.09367 1.09578 1.10104 1.10381 Alpha virt. eigenvalues -- 1.10680 1.11167 1.11891 1.12443 1.12768 Alpha virt. eigenvalues -- 1.13300 1.13545 1.13892 1.15078 1.15656 Alpha virt. eigenvalues -- 1.15905 1.17037 1.17545 1.18240 1.18852 Alpha virt. eigenvalues -- 1.19327 1.19873 1.20173 1.21253 1.21518 Alpha virt. eigenvalues -- 1.22077 1.22446 1.23442 1.23911 1.24117 Alpha virt. eigenvalues -- 1.24794 1.25278 1.25992 1.26185 1.27395 Alpha virt. eigenvalues -- 1.28188 1.28231 1.28540 1.29763 1.30150 Alpha virt. eigenvalues -- 1.30469 1.31049 1.32192 1.32259 1.32619 Alpha virt. eigenvalues -- 1.32744 1.33398 1.33772 1.35350 1.36028 Alpha virt. eigenvalues -- 1.36812 1.37052 1.37380 1.39481 1.40214 Alpha virt. eigenvalues -- 1.40868 1.41218 1.41865 1.42149 1.42998 Alpha virt. eigenvalues -- 1.43047 1.43744 1.44178 1.44614 1.45586 Alpha virt. eigenvalues -- 1.45884 1.46032 1.46616 1.47115 1.48158 Alpha virt. eigenvalues -- 1.48595 1.49800 1.50486 1.50751 1.51553 Alpha virt. eigenvalues -- 1.51923 1.52315 1.53101 1.53573 1.54373 Alpha virt. eigenvalues -- 1.55382 1.55769 1.55987 1.56337 1.57177 Alpha virt. eigenvalues -- 1.57746 1.58068 1.59779 1.60453 1.61880 Alpha virt. eigenvalues -- 1.62845 1.63117 1.63916 1.64629 1.64736 Alpha virt. eigenvalues -- 1.67186 1.68100 1.68773 1.69654 1.70012 Alpha virt. eigenvalues -- 1.70712 1.71381 1.71979 1.73417 1.73571 Alpha virt. eigenvalues -- 1.74725 1.75078 1.75780 1.76969 1.77357 Alpha virt. eigenvalues -- 1.78503 1.79717 1.80125 1.80879 1.81159 Alpha virt. eigenvalues -- 1.81882 1.82999 1.84699 1.85180 1.86294 Alpha virt. eigenvalues -- 1.87173 1.87591 1.88287 1.89032 1.89511 Alpha virt. eigenvalues -- 1.91069 1.92665 1.95883 1.96617 1.97277 Alpha virt. eigenvalues -- 1.97952 1.98176 1.98516 2.00503 2.00644 Alpha virt. eigenvalues -- 2.02001 2.03240 2.04073 2.04770 2.05322 Alpha virt. eigenvalues -- 2.05508 2.06685 2.06978 2.07839 2.08107 Alpha virt. eigenvalues -- 2.09370 2.10642 2.11336 2.12657 2.13829 Alpha virt. eigenvalues -- 2.14137 2.15372 2.15749 2.16426 2.17711 Alpha virt. eigenvalues -- 2.19824 2.21290 2.23924 2.24616 2.25627 Alpha virt. eigenvalues -- 2.26282 2.27854 2.29979 2.30711 2.30975 Alpha virt. eigenvalues -- 2.31486 2.33062 2.33854 2.37280 2.37521 Alpha virt. eigenvalues -- 2.38979 2.40950 2.42415 2.44774 2.44925 Alpha virt. eigenvalues -- 2.45851 2.47131 2.47664 2.48274 2.51197 Alpha virt. eigenvalues -- 2.51782 2.53632 2.54477 2.55588 2.56465 Alpha virt. eigenvalues -- 2.57040 2.59356 2.60848 2.62092 2.63678 Alpha virt. eigenvalues -- 2.65784 2.66445 2.66636 2.69090 2.71312 Alpha virt. eigenvalues -- 2.72947 2.73957 2.74601 2.75655 2.79032 Alpha virt. eigenvalues -- 2.80306 2.81565 2.82569 2.83067 2.84577 Alpha virt. eigenvalues -- 2.84691 2.86875 2.88112 2.89052 2.90212 Alpha virt. eigenvalues -- 2.91059 2.91558 2.91911 2.92598 2.93012 Alpha virt. eigenvalues -- 2.93921 2.95427 2.95808 2.96402 2.96841 Alpha virt. eigenvalues -- 2.98652 2.99070 2.99868 3.00767 3.01748 Alpha virt. eigenvalues -- 3.03385 3.04445 3.05795 3.06325 3.07242 Alpha virt. eigenvalues -- 3.08557 3.09575 3.10420 3.13993 3.14425 Alpha virt. eigenvalues -- 3.15395 3.15837 3.16173 3.16489 3.16968 Alpha virt. eigenvalues -- 3.17700 3.18521 3.19040 3.21975 3.22717 Alpha virt. eigenvalues -- 3.23223 3.24375 3.24735 3.25643 3.26729 Alpha virt. eigenvalues -- 3.27391 3.28648 3.29103 3.29620 3.30320 Alpha virt. eigenvalues -- 3.30959 3.32946 3.33775 3.34025 3.34340 Alpha virt. eigenvalues -- 3.34958 3.36754 3.36761 3.37853 3.39342 Alpha virt. eigenvalues -- 3.40318 3.40573 3.41226 3.41983 3.42351 Alpha virt. eigenvalues -- 3.42579 3.43370 3.43636 3.43991 3.44128 Alpha virt. eigenvalues -- 3.44531 3.45455 3.45854 3.46952 3.47799 Alpha virt. eigenvalues -- 3.48317 3.48569 3.49115 3.49689 3.49914 Alpha virt. eigenvalues -- 3.50393 3.51363 3.52372 3.53640 3.53868 Alpha virt. eigenvalues -- 3.55075 3.55392 3.55751 3.56444 3.56891 Alpha virt. eigenvalues -- 3.57885 3.58368 3.58638 3.60086 3.60557 Alpha virt. eigenvalues -- 3.60718 3.61233 3.61616 3.62179 3.62941 Alpha virt. eigenvalues -- 3.63320 3.63922 3.64951 3.65484 3.65774 Alpha virt. eigenvalues -- 3.66180 3.66590 3.67105 3.67572 3.67869 Alpha virt. eigenvalues -- 3.68553 3.69587 3.70703 3.71589 3.72478 Alpha virt. eigenvalues -- 3.73025 3.73438 3.73825 3.74815 3.76584 Alpha virt. eigenvalues -- 3.77309 3.77644 3.78437 3.79074 3.79753 Alpha virt. eigenvalues -- 3.80420 3.82937 3.83982 3.84884 3.85209 Alpha virt. eigenvalues -- 3.85774 3.86601 3.87534 3.88668 3.89878 Alpha virt. eigenvalues -- 3.90232 3.90652 3.92644 3.93136 3.93778 Alpha virt. eigenvalues -- 3.94897 3.95705 3.97590 3.99105 4.00348 Alpha virt. eigenvalues -- 4.01034 4.01900 4.02358 4.03086 4.03190 Alpha virt. eigenvalues -- 4.03840 4.04939 4.05850 4.07954 4.08237 Alpha virt. eigenvalues -- 4.08513 4.09623 4.09720 4.10849 4.13669 Alpha virt. eigenvalues -- 4.13944 4.15128 4.15315 4.16570 4.17399 Alpha virt. eigenvalues -- 4.19178 4.21749 4.22395 4.25772 4.27764 Alpha virt. eigenvalues -- 4.30860 4.33578 4.42724 4.42908 4.47983 Alpha virt. eigenvalues -- 4.51411 4.54488 4.54911 4.57492 4.65608 Alpha virt. eigenvalues -- 4.65834 4.67640 4.69065 4.76570 4.79709 Alpha virt. eigenvalues -- 4.80998 4.81487 4.83070 4.84803 4.88071 Alpha virt. eigenvalues -- 4.88692 4.97615 5.00249 5.00773 5.02783 Alpha virt. eigenvalues -- 5.03948 5.04655 5.07918 5.09953 5.12612 Alpha virt. eigenvalues -- 5.13509 5.14566 5.16182 5.18564 5.18870 Alpha virt. eigenvalues -- 5.20567 5.24924 5.28331 5.30212 5.30955 Alpha virt. eigenvalues -- 5.34186 5.35890 5.39557 5.43079 5.49773 Alpha virt. eigenvalues -- 5.56002 5.57309 5.62375 5.63673 5.68041 Alpha virt. eigenvalues -- 5.77327 5.82612 5.92701 5.97428 6.41572 Alpha virt. eigenvalues -- 6.51340 6.55331 6.65265 6.82413 6.86854 Alpha virt. eigenvalues -- 6.97626 7.04092 7.15856 7.22684 7.44358 Alpha virt. eigenvalues -- 8.21926 8.26765 8.28122 8.29560 8.33036 Alpha virt. eigenvalues -- 8.35230 8.36204 8.36489 8.37627 8.40250 Alpha virt. eigenvalues -- 8.42258 8.44063 8.44662 8.46486 8.51013 Alpha virt. eigenvalues -- 8.52843 8.53346 8.55044 8.55807 8.57875 Alpha virt. eigenvalues -- 8.58337 8.58559 8.61115 8.67235 8.68751 Alpha virt. eigenvalues -- 8.70176 8.71773 8.73635 8.77265 8.77912 Alpha virt. eigenvalues -- 8.78384 8.78600 8.79549 8.80201 8.82886 Alpha virt. eigenvalues -- 8.87102 8.88088 8.90862 8.95715 9.00273 Alpha virt. eigenvalues -- 9.12264 9.18937 9.23013 9.25263 9.29801 Alpha virt. eigenvalues -- 9.32309 9.54248 9.61519 9.78813 9.81540 Alpha virt. eigenvalues -- 17.37486 17.79662 17.89890 23.79305 23.79539 Alpha virt. eigenvalues -- 23.92457 24.00954 24.04011 24.06952 24.13134 Alpha virt. eigenvalues -- 24.13568 24.14798 24.15394 24.16106 24.18532 Alpha virt. eigenvalues -- 24.19782 24.21228 24.26410 24.27053 24.28999 Alpha virt. eigenvalues -- 24.29472 24.30977 24.34690 24.35565 35.72627 Alpha virt. eigenvalues -- 35.73359 35.83531 35.84943 35.98722 50.22651 Alpha virt. eigenvalues -- 67.02312 67.06474 189.63345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.970789 -0.000043 -0.002670 -0.049823 -0.031547 0.001276 2 F -0.000043 9.347703 0.000225 0.000979 0.000774 0.000307 3 F -0.002670 0.000225 9.230588 -0.005688 0.000437 0.000112 4 O -0.049823 0.000979 -0.005688 8.399702 0.035047 -0.001712 5 H -0.031547 0.000774 0.000437 0.035047 0.676641 -0.001027 6 N 0.001276 0.000307 0.000112 -0.001712 -0.001027 7.013736 7 N 0.002508 -0.000642 -0.010483 0.008191 0.004084 -0.027138 8 N 0.016175 0.000639 -0.008969 0.022090 -0.045470 0.082348 9 N -0.062733 -0.000012 -0.002428 0.009413 0.008844 -0.000025 10 N 0.000026 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000909 -0.002223 0.000493 0.002144 -0.002688 0.230719 12 C -0.008338 -0.001490 -0.000952 -0.007848 0.032837 0.172793 13 C -0.138155 -0.000882 0.074602 -0.128700 0.008451 -0.031466 14 C -0.817079 0.026886 -0.209322 0.479652 -0.253124 0.042260 15 C -0.110685 0.015670 -0.363898 -0.181629 0.228178 -0.034085 16 C -0.093255 -0.191120 0.003392 -0.032585 0.040592 -0.000161 17 C -0.039338 0.494319 -0.054380 0.145361 -0.126687 -0.010958 18 C -0.016533 -0.318432 0.103616 0.012328 0.041048 -0.000749 19 C 0.054721 0.053586 -0.299060 0.018261 -0.026333 0.001057 20 C 0.160371 -0.088902 0.684468 0.007860 0.036447 0.026666 21 C -0.108189 0.005423 0.045344 0.000247 -0.081632 0.030516 22 C -0.234498 -0.000033 0.088016 -0.285228 0.054242 0.015899 23 C -3.211347 -0.000055 0.000442 0.097403 0.035917 -0.000228 24 C 2.251726 -0.000071 0.000583 -0.121530 0.088790 0.000707 25 C 0.399969 -0.000003 -0.000722 -0.007437 0.003462 0.000012 26 C -0.347996 -0.000001 0.000054 -0.002022 0.004629 -0.000001 27 C -0.126173 0.000000 0.000001 0.000015 -0.000097 -0.000000 28 C -0.022543 -0.000000 -0.000006 -0.000078 0.000180 0.000000 29 C 0.004273 0.000000 0.000010 0.000405 -0.000004 0.000000 30 C 0.365626 0.000001 0.000362 -0.001030 -0.001955 0.000007 31 C -0.010768 -0.000000 -0.000000 -0.000000 0.000017 0.000000 32 H 0.000096 0.000072 0.000296 -0.000309 -0.000540 -0.021518 33 H -0.002129 -0.000003 0.000112 -0.001955 -0.005592 -0.006319 34 H 0.032122 -0.025546 -0.003387 0.001276 -0.027398 -0.000474 35 H -0.000075 -0.011309 -0.002192 -0.000454 0.000178 0.000037 36 H 0.062156 -0.000453 0.029640 0.017521 0.002210 -0.000714 37 H -0.255199 0.000000 -0.000018 0.004166 0.001918 -0.000001 38 H 0.017154 -0.000000 0.000005 -0.000362 -0.000100 0.000000 39 H -0.000369 0.000000 -0.000000 0.000005 0.000005 -0.000000 40 H -0.000580 0.000000 0.000002 0.000005 0.000000 -0.000000 41 H 0.009243 0.000001 0.000031 -0.000354 -0.000339 0.000004 42 H 0.008792 0.000117 -0.021142 0.010922 -0.004046 0.003843 43 H -0.021026 -0.000116 0.003916 0.000741 -0.005723 -0.001769 7 8 9 10 11 12 1 S 0.002508 0.016175 -0.062733 0.000026 -0.000909 -0.008338 2 F -0.000642 0.000639 -0.000012 0.000000 -0.002223 -0.001490 3 F -0.010483 -0.008969 -0.002428 0.000000 0.000493 -0.000952 4 O 0.008191 0.022090 0.009413 0.000000 0.002144 -0.007848 5 H 0.004084 -0.045470 0.008844 -0.000000 -0.002688 0.032837 6 N -0.027138 0.082348 -0.000025 -0.000000 0.230719 0.172793 7 N 7.182801 -0.013275 0.000374 -0.000000 0.255514 -0.123507 8 N -0.013275 6.686172 -0.001918 -0.000000 -0.104144 0.309258 9 N 0.000374 -0.001918 7.365927 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-0.581932 0.246397 -0.374079 25 C 7.333484 0.788474 -1.069098 -0.212996 -0.624598 0.494100 26 C 0.788474 9.231163 -0.388171 1.023372 -1.324968 0.340018 27 C -1.069098 -0.388171 8.501771 -0.466343 -0.703065 -0.782181 28 C -0.212996 1.023372 -0.466343 9.279390 -0.291418 0.803051 29 C -0.624598 -1.324968 -0.703065 -0.291418 8.914180 -1.317616 30 C 0.494100 0.340018 -0.782181 0.803051 -1.317616 8.192508 31 C -1.110352 -0.592020 0.744937 -4.724137 -0.091738 -0.109595 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000005 33 H -0.000225 -0.000041 -0.000005 -0.000004 0.000006 -0.000088 34 H 0.000107 -0.000654 -0.000086 0.000020 -0.000009 0.001003 35 H -0.000028 -0.000014 -0.000001 -0.000000 0.000006 0.000009 36 H 0.045396 0.017552 0.002648 0.003639 -0.026743 -0.002035 37 H -0.055286 -0.074089 -0.021129 -0.006640 0.041653 -0.039363 38 H -0.142203 0.646354 0.042218 0.096314 -0.110171 0.079339 39 H 0.070172 -0.063959 0.387338 -0.106432 0.066172 -0.043904 40 H 0.025809 -0.019839 0.053634 -0.075185 0.429004 -0.097094 41 H -0.106442 0.023354 -0.023108 0.023090 0.003921 0.472145 42 H -0.001407 0.000097 -0.000272 0.000053 0.000363 0.001796 43 H 0.000778 0.002580 0.000636 -0.000062 -0.000461 -0.004129 31 32 33 34 35 36 1 S -0.010768 0.000096 -0.002129 0.032122 -0.000075 0.062156 2 F -0.000000 0.000072 -0.000003 -0.025546 -0.011309 -0.000453 3 F -0.000000 0.000296 0.000112 -0.003387 -0.002192 0.029640 4 O -0.000000 -0.000309 -0.001955 0.001276 -0.000454 0.017521 5 H 0.000017 -0.000540 -0.005592 -0.027398 0.000178 0.002210 6 N 0.000000 -0.021518 -0.006319 -0.000474 0.000037 -0.000714 7 N 0.000000 -0.067173 -0.004412 -0.000247 -0.000668 -0.009567 8 N -0.000000 0.033986 -0.047613 0.024931 -0.000407 -0.011061 9 N -0.004537 -0.000012 0.000113 -0.000988 0.000022 -0.062007 10 N -0.360182 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.399685 -0.026407 0.000884 0.000260 0.000331 12 C 0.000000 -0.027609 0.397966 -0.006542 0.000179 0.003024 13 C 0.000044 0.040375 0.095439 -0.100361 -0.000675 0.229669 14 C -0.000262 -0.013737 -0.006883 -0.112077 0.008453 -0.240794 15 C -0.000104 0.006431 -0.035545 -0.117126 -0.010207 -0.060563 16 C 0.000045 -0.009696 0.004942 0.429785 -0.001233 -0.016578 17 C 0.000003 0.007889 0.017220 -0.067214 -0.140258 0.029708 18 C 0.000001 -0.002861 0.000025 -0.041653 0.434229 0.012870 19 C -0.000018 -0.002639 -0.006514 0.046049 -0.085772 0.035808 20 C -0.000000 -0.010026 -0.015168 0.092696 0.068442 0.073916 21 C 0.000754 0.000776 -0.003926 0.069749 -0.001570 0.090848 22 C -0.000660 0.000615 0.004329 0.043623 -0.000686 -0.090605 23 C 0.015892 0.000040 0.000584 -0.012724 -0.000037 -0.057743 24 C 0.090591 0.000131 -0.001551 0.002925 -0.000237 -0.017359 25 C -1.110352 0.000006 -0.000225 0.000107 -0.000028 0.045396 26 C -0.592020 0.000003 -0.000041 -0.000654 -0.000014 0.017552 27 C 0.744937 0.000000 -0.000005 -0.000086 -0.000001 0.002648 28 C -4.724137 -0.000000 -0.000004 0.000020 -0.000000 0.003639 29 C -0.091738 -0.000001 0.000006 -0.000009 0.000006 -0.026743 30 C -0.109595 -0.000005 -0.000088 0.001003 0.000009 -0.002035 31 C 13.007798 -0.000000 -0.000000 -0.000000 0.000000 -0.000003 32 H -0.000000 0.677632 0.003332 -0.000130 -0.000187 0.000512 33 H -0.000000 0.003332 0.660609 -0.000991 0.000012 -0.000105 34 H -0.000000 -0.000130 -0.000991 0.791107 0.001923 -0.005406 35 H 0.000000 -0.000187 0.000012 0.001923 0.688806 -0.000046 36 H -0.000003 0.000512 -0.000105 -0.005406 -0.000046 0.942689 37 H 0.003797 -0.000001 0.000204 -0.000460 -0.000002 -0.003275 38 H 0.012813 0.000000 -0.000011 0.000003 -0.000000 0.001553 39 H -0.051566 -0.000000 0.000000 -0.000000 0.000000 -0.000120 40 H -0.025000 0.000000 0.000000 -0.000004 0.000000 0.000353 41 H 0.013471 -0.000001 -0.000028 0.000230 -0.000003 -0.012854 42 H 0.000013 -0.001963 0.009090 0.005636 -0.000011 -0.049537 43 H -0.000001 0.000929 -0.012069 -0.005224 -0.000000 0.004539 37 38 39 40 41 42 1 S -0.255199 0.017154 -0.000369 -0.000580 0.009243 0.008792 2 F 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000117 3 F -0.000018 0.000005 -0.000000 0.000002 0.000031 -0.021142 4 O 0.004166 -0.000362 0.000005 0.000005 -0.000354 0.010922 5 H 0.001918 -0.000100 0.000005 0.000000 -0.000339 -0.004046 6 N -0.000001 0.000000 -0.000000 -0.000000 0.000004 0.003843 7 N 0.000058 -0.000005 0.000000 -0.000000 0.000060 0.017562 8 N 0.000100 -0.000016 0.000000 -0.000001 0.000107 0.019322 9 N 0.012915 0.004113 -0.000282 0.001190 -0.029626 0.000455 10 N 0.000006 -0.000035 -0.004971 -0.004498 -0.000346 -0.000000 11 C -0.000014 0.000001 -0.000000 0.000000 0.000000 0.003677 12 C -0.000091 -0.000020 0.000000 0.000001 -0.000082 -0.023177 13 C -0.003308 0.001216 -0.000030 0.000100 -0.004923 0.053075 14 C 0.038823 -0.015257 0.000672 0.001602 -0.025520 -0.126985 15 C 0.000553 -0.000618 0.000022 0.000344 -0.009271 -0.256745 16 C 0.003419 -0.000487 0.000013 0.000024 0.000105 0.013812 17 C 0.000593 -0.000105 0.000003 0.000027 -0.000822 -0.004707 18 C 0.000108 0.000004 -0.000001 -0.000016 0.000161 0.011964 19 C -0.000033 -0.000068 0.000004 -0.000057 0.001856 -0.010370 20 C -0.000059 0.000119 -0.000016 -0.000351 0.007187 0.112980 21 C 0.012215 -0.000289 0.000328 0.002588 -0.023647 0.242247 22 C 0.155635 -0.146990 0.013016 0.007255 0.027113 0.172649 23 C 0.710387 -0.154261 0.021605 0.006223 -0.019048 -0.003901 24 C -0.365541 0.031197 0.019337 0.007050 0.009192 0.028888 25 C -0.055286 -0.142203 0.070172 0.025809 -0.106442 -0.001407 26 C -0.074089 0.646354 -0.063959 -0.019839 0.023354 0.000097 27 C -0.021129 0.042218 0.387338 0.053634 -0.023108 -0.000272 28 C -0.006640 0.096314 -0.106432 -0.075185 0.023090 0.000053 29 C 0.041653 -0.110171 0.066172 0.429004 0.003921 0.000363 30 C -0.039363 0.079339 -0.043904 -0.097094 0.472145 0.001796 31 C 0.003797 0.012813 -0.051566 -0.025000 0.013471 0.000013 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000001 -0.001963 33 H 0.000204 -0.000011 0.000000 0.000000 -0.000028 0.009090 34 H -0.000460 0.000003 -0.000000 -0.000004 0.000230 0.005636 35 H -0.000002 -0.000000 0.000000 0.000000 -0.000003 -0.000011 36 H -0.003275 0.001553 -0.000120 0.000353 -0.012854 -0.049537 37 H 0.867914 -0.061826 0.003991 0.000056 -0.003229 -0.000033 38 H -0.061826 0.760409 -0.024784 0.001069 0.000046 0.000027 39 H 0.003991 -0.024784 0.656140 -0.000029 0.001193 -0.000001 40 H 0.000056 0.001069 -0.000029 0.650909 -0.021266 -0.000014 41 H -0.003229 0.000046 0.001193 -0.021266 0.714135 0.000615 42 H -0.000033 0.000027 -0.000001 -0.000014 0.000615 0.786284 43 H 0.000526 0.000029 -0.000003 0.000013 -0.000400 -0.062404 43 1 S -0.021026 2 F -0.000116 3 F 0.003916 4 O 0.000741 5 H -0.005723 6 N -0.001769 7 N 0.015291 8 N -0.061706 9 N -0.002838 10 N 0.000000 11 C -0.012595 12 C 0.003825 13 C 0.529978 14 C -0.002771 15 C 0.027038 16 C -0.013698 17 C 0.005753 18 C -0.005233 19 C 0.001236 20 C -0.040906 21 C -0.022222 22 C -0.065248 23 C 0.025603 24 C -0.020764 25 C 0.000778 26 C 0.002580 27 C 0.000636 28 C -0.000062 29 C -0.000461 30 C -0.004129 31 C -0.000001 32 H 0.000929 33 H -0.012069 34 H -0.005224 35 H -0.000000 36 H 0.004539 37 H 0.000526 38 H 0.000029 39 H -0.000003 40 H 0.000013 41 H -0.000400 42 H -0.062404 43 H 0.655223 Mulliken charges: 1 1 S -0.645024 2 F -0.305369 3 F -0.281428 4 O -0.444987 5 H 0.309372 6 N -0.483951 7 N -0.337883 8 N 0.310135 9 N -0.172525 10 N -0.306519 11 C 0.308198 12 C 0.388359 13 C -0.316895 14 C 1.283252 15 C 1.500126 16 C -0.176399 17 C -0.301528 18 C 0.311287 19 C -0.484370 20 C -0.890721 21 C -0.454287 22 C 0.744190 23 C 0.943501 24 C -0.516994 25 C 0.844700 26 C -0.533148 27 C -0.498229 28 C 1.140377 29 C -0.358024 30 C -0.060832 31 C -0.809231 32 H -0.014401 33 H -0.016400 34 H -0.015370 35 H 0.053516 36 H 0.060985 37 H 0.030555 38 H -0.036379 39 H 0.056450 40 H 0.056677 41 H -0.025949 42 H 0.062433 43 H 0.082735 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.645024 2 F -0.305369 3 F -0.281428 4 O -0.135616 6 N -0.483951 7 N -0.337883 8 N 0.310135 9 N -0.172525 10 N -0.306519 11 C 0.293796 12 C 0.371958 13 C -0.171727 14 C 1.283252 15 C 1.500126 16 C -0.191769 17 C -0.301528 18 C 0.364803 19 C -0.484370 20 C -0.890721 21 C -0.393302 22 C 0.744190 23 C 0.974056 24 C -0.516994 25 C 0.844700 26 C -0.569527 27 C -0.441779 28 C 1.140377 29 C -0.301347 30 C -0.086782 31 C -0.809231 Electronic spatial extent (au): = 101870.4923 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8232 Y= -10.7608 Z= 7.9876 Tot= 13.4266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -185.0256 YY= -344.0696 ZZ= -165.1568 XY= -7.5451 XZ= 43.5763 YZ= -31.0490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.3917 YY= -112.6523 ZZ= 66.2606 XY= -7.5451 XZ= 43.5763 YZ= -31.0490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1167.4495 YYY= -6083.3589 ZZZ= -5025.0989 XYY= -558.7483 XXY= -1420.9374 XXZ= -1162.0729 XZZ= 109.8114 YZZ= -2222.3551 YYZ= -2076.3907 XYZ= 225.4079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7981.2770 YYYY= -86867.4974 ZZZZ= -109790.1114 XXXY= -8471.4048 XXXZ= -5449.1553 YYYX= -10875.0175 YYYZ= -39154.3513 ZZZX= -530.5257 ZZZY= -51011.2202 XXYY= -12686.6803 XXZZ= -12589.3802 YYZZ= -35468.7485 XXYZ= -9141.0211 YYXZ= -834.9198 ZZXY= 326.9680 N-N= 2.805493928429D+03 E-N=-9.721694007740D+03 KE= 1.747848476385D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 21H13F2N5O1S1\JACOL\29-Jun-2023\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_2113413_P BE1PBE_chloroform_UV\\0,1\S,0,2.196439,5.350187,7.723159\F,0,-0.349432 ,7.412048,1.489263\F,0,2.971408,10.154755,4.811136\O,0,2.745306,5.9237 62,5.047992\H,0,1.798617,5.737171,4.995728\N,0,5.143333,6.097605,1.608 031\N,0,4.904028,8.155713,2.515014\N,0,4.750548,7.200102,3.456648\N,0, 1.891738,7.720058,8.748354\N,0,-0.117099,9.163169,15.934888\C,0,5.1378 1,7.444167,1.42836\C,0,4.891386,5.983089,2.897811\C,0,4.430255,7.54544 8,4.817263\C,0,2.93506,7.315246,5.140263\C,0,2.024677,8.095441,4.13344 4\C,0,1.202129,7.392423,3.247961\C,0,0.43522,8.101055,2.335391\C,0,0.4 06705,9.497958,2.326264\C,0,1.25313,10.175422,3.178919\C,0,2.059727,9. 487344,4.041067\C,0,2.584425,7.837525,6.4752\C,0,2.2166,7.116234,7.597 41\C,0,1.753631,5.498227,9.345097\C,0,1.639253,6.840776,9.727413\C,0,1 .264652,7.316666,11.067937\C,0,1.062254,6.429264,12.132882\C,0,0.70664 1,6.900058,13.386423\C,0,0.548779,8.27665,13.592383\C,0,0.75107,9.1732 24,12.534586\C,0,1.105975,8.692031,11.285526\C,0,0.181532,8.766091,14. 884558\H,0,5.317193,7.9155,0.471508\H,0,4.802881,5.067296,3.464004\H,0 ,1.185816,6.309777,3.205631\H,0,-0.324348,9.998867,1.692545\H,0,2.6021 52,8.914917,6.603878\H,0,1.58901,4.61606,9.948804\H,0,1.185115,5.36034 4,11.995481\H,0,0.551933,6.208746,14.207484\H,0,0.628559,10.238485,12. 697435\H,0,1.264161,9.377131,10.460257\H,0,4.68627,8.593304,4.959631\H ,0,5.020465,6.926665,5.497964\\Version=ES64L-G16RevA.03\HF=-1753.48676 2\RMSD=4.541e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 15 hours 11 minutes 45.2 seconds. Elapsed time: 0 days 3 hours 48 minutes 10.3 seconds. File lengths (MBytes): RWF= 4560 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 08:24:29 2023.