Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-44601.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= 44603. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 13-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent= n-hexane) ---------------------------------------------------------------------- 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=142,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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 -2.97294 7.92822 6.66484 F -2.01616 10.80451 2.82027 F 2.34473 9.41423 -0.07598 O 1.08783 8.42747 4.44285 N 1.12787 11.18392 5.09887 N 2.11324 10.90375 5.98123 N 2.7437 12.57149 4.59621 N -0.48605 7.3828 6.48852 N 3.76003 4.2533 12.00215 C 3.05493 11.75903 5.63946 C 1.5267 12.17725 4.28354 C -0.10571 10.42869 5.10439 C -0.05682 9.19287 4.16663 C -1.34588 8.33052 4.36578 C -1.35101 7.10547 3.4408 C -1.46945 7.87612 5.79697 C -2.18979 7.23698 8.03058 C -0.87008 7.01998 7.76493 C 2.9814 4.7249 11.28818 C 0.12426 6.43927 8.68471 C -0.11158 6.38354 10.06209 C 0.81888 5.82093 10.91763 C 2.01344 5.30798 10.4042 C 2.264 5.36732 9.03124 C 1.32489 5.92911 8.183 C 0.05593 9.65489 2.71722 C 1.16644 9.31438 1.9495 C 1.26291 9.75838 0.64223 C 0.28938 10.54163 0.04876 C -0.8236 10.88937 0.80362 C -0.9169 10.44366 2.10842 H 3.99857 11.8043 6.16432 H 0.9043 12.57609 3.49551 H 0.95351 8.01472 5.31607 H -2.20834 8.95793 4.1305 H -2.73966 7.01308 8.93172 H -1.0235 6.7993 10.47549 H 0.63054 5.78353 11.98423 H 3.19172 4.97116 8.63501 H 1.51446 5.97106 7.11771 H 1.95017 8.70715 2.38113 H 0.40546 10.86838 -0.97735 H -1.62008 11.49998 0.39549 H -0.9265 11.08684 4.81866 H -0.25843 10.10505 6.13349 H -0.45944 6.50116 3.6147 H -2.23342 6.48952 3.62699 H -1.36328 7.41182 2.39348 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928220 6.664840 2 9 0 -2.016159 10.804510 2.820272 3 9 0 2.344730 9.414230 -0.075984 4 8 0 1.087827 8.427467 4.442850 5 7 0 1.127866 11.183920 5.098870 6 7 0 2.113237 10.903750 5.981226 7 7 0 2.743700 12.571492 4.596205 8 7 0 -0.486052 7.382798 6.488524 9 7 0 3.760033 4.253303 12.002151 10 6 0 3.054926 11.759032 5.639459 11 6 0 1.526704 12.177250 4.283543 12 6 0 -0.105709 10.428691 5.104394 13 6 0 -0.056822 9.192874 4.166628 14 6 0 -1.345883 8.330522 4.365781 15 6 0 -1.351014 7.105468 3.440796 16 6 0 -1.469449 7.876121 5.796970 17 6 0 -2.189792 7.236977 8.030577 18 6 0 -0.870080 7.019980 7.764926 19 6 0 2.981396 4.724896 11.288178 20 6 0 0.124260 6.439271 8.684713 21 6 0 -0.111583 6.383537 10.062088 22 6 0 0.818879 5.820927 10.917631 23 6 0 2.013439 5.307983 10.404198 24 6 0 2.263996 5.367322 9.031244 25 6 0 1.324888 5.929113 8.183004 26 6 0 0.055934 9.654893 2.717217 27 6 0 1.166444 9.314376 1.949497 28 6 0 1.262912 9.758378 0.642228 29 6 0 0.289379 10.541631 0.048760 30 6 0 -0.823599 10.889369 0.803619 31 6 0 -0.916902 10.443656 2.108419 32 1 0 3.998567 11.804301 6.164316 33 1 0 0.904296 12.576086 3.495514 34 1 0 0.953510 8.014718 5.316068 35 1 0 -2.208344 8.957929 4.130497 36 1 0 -2.739655 7.013084 8.931722 37 1 0 -1.023501 6.799298 10.475488 38 1 0 0.630540 5.783526 11.984230 39 1 0 3.191722 4.971163 8.635007 40 1 0 1.514460 5.971056 7.117714 41 1 0 1.950170 8.707152 2.381129 42 1 0 0.405455 10.868375 -0.977353 43 1 0 -1.620080 11.499980 0.395491 44 1 0 -0.926495 11.086838 4.818663 45 1 0 -0.258427 10.105047 6.133486 46 1 0 -0.459436 6.501159 3.614696 47 1 0 -2.233424 6.489521 3.626987 48 1 0 -1.363281 7.411819 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895833 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232945 4.793054 0.000000 5 N 5.465205 3.901391 5.602827 2.833725 0.000000 6 N 5.932142 5.201287 6.241959 3.090315 1.352037 7 N 7.649785 5.378887 5.653037 4.465241 2.188366 8 N 2.552095 5.244560 7.431878 2.784459 4.357109 9 N 9.344776 12.672396 13.210586 9.039212 10.130007 10 C 7.215380 5.880037 6.218421 4.049775 2.082439 11 C 6.631111 4.071542 5.225794 3.778738 1.345561 12 C 4.111978 3.001378 5.819802 2.422203 1.446412 13 C 4.042791 2.872115 4.880185 1.404410 2.497364 14 C 2.845143 2.993073 5.875740 2.436859 3.846912 15 C 3.701625 3.809249 5.599701 2.949532 5.052507 16 C 1.736779 4.211304 7.169751 2.945723 4.263206 17 C 1.719412 6.317018 9.540370 5.003183 5.931283 18 C 2.541085 6.331332 8.806095 4.104949 5.332733 19 C 8.190889 11.560393 12.310133 8.009566 9.135759 20 C 3.986165 7.617636 9.514761 4.782759 6.031351 21 C 4.702628 8.695764 10.862738 6.098530 7.015229 22 C 6.074933 9.921732 11.666174 6.984925 7.919290 23 C 6.761096 10.196343 11.260783 6.791584 7.966014 24 C 6.291548 9.298329 9.966222 5.639257 7.112466 25 C 4.977207 7.980663 9.022029 4.504078 6.096203 26 C 5.266803 2.371879 3.619182 2.355671 3.026422 27 C 6.425760 3.620457 2.345400 2.647564 3.662681 28 C 7.587080 4.073153 1.343353 4.030720 4.681033 29 C 7.825929 3.614677 2.347565 4.941178 5.159380 30 C 6.909558 2.344417 3.603893 4.791504 4.726961 31 C 5.596042 1.358424 4.058273 3.678794 3.697548 32 H 7.992275 6.954074 6.883964 4.779002 3.124255 33 H 6.832295 3.481880 4.982748 4.259362 2.135149 34 H 4.152552 4.778166 5.741807 0.975147 3.181417 35 H 2.840388 2.272331 6.215559 3.353162 4.125903 36 H 2.455738 7.228290 10.618627 6.066306 6.858888 37 H 4.426717 8.696518 11.380528 6.595556 7.263698 38 H 6.773529 10.779305 12.710988 8.004495 8.764689 39 H 7.115393 9.744799 9.815274 5.826370 7.440572 40 H 4.916539 7.368552 8.018359 3.656620 5.603493 41 H 6.572209 4.508162 2.587091 2.252233 3.767848 42 H 8.857832 4.504470 2.586076 5.983499 6.127147 43 H 7.341147 2.553453 4.504704 5.757969 5.456453 44 H 4.192038 2.293609 6.120139 3.357228 2.075654 45 H 3.519872 3.815266 6.768395 2.735859 2.038677 46 H 4.202093 4.644709 5.474527 2.605863 5.162417 47 H 3.441699 4.395125 6.574603 3.930900 5.958363 48 H 4.593709 3.481200 4.884390 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405764 6.398024 0.000000 9 N 9.120960 11.183615 7.630404 0.000000 10 C 1.317228 1.358430 5.693054 9.864938 0.000000 11 C 2.201806 1.316914 5.647999 11.285105 2.085396 12 C 2.432743 3.601248 3.367186 10.032867 3.470694 13 C 3.305907 4.409367 2.975200 10.018142 4.293876 14 C 4.603985 5.896067 2.478614 10.050286 5.722242 15 C 5.734262 6.926693 3.180207 10.370846 6.775108 16 C 4.694265 6.421758 1.299494 8.886876 5.964208 17 C 6.013412 8.036872 2.302590 7.750879 7.326220 18 C 5.212047 7.342989 1.381418 6.859047 6.510138 19 C 8.191195 10.315429 6.490325 1.156907 9.021779 20 C 5.585378 7.821860 2.466976 5.385415 6.794279 21 C 6.483486 8.736092 3.729492 4.826091 7.647377 22 C 7.202676 9.446454 4.874349 3.504856 8.253490 23 C 7.133390 9.328699 5.087712 2.591601 8.087241 24 C 6.322766 8.473473 4.253273 3.507913 7.278993 25 C 5.496939 7.681104 2.874712 4.829509 6.591708 26 C 4.055354 4.388762 4.436093 11.362549 4.686241 27 C 4.435918 4.483481 5.202355 11.549763 4.812331 28 C 5.526285 5.073488 6.548392 12.868151 5.673293 29 C 6.217052 5.551872 7.214574 13.945324 6.355016 30 C 5.952548 5.471642 6.687909 13.800514 6.259762 31 C 4.938832 4.910883 5.360952 12.572992 5.474840 32 H 2.097375 2.149941 6.306077 9.547502 1.080732 33 H 3.230636 2.143583 6.153163 12.238743 3.144724 34 H 3.183380 4.948452 1.961202 8.168753 4.305859 35 H 5.087974 6.147964 3.317773 10.941571 6.150216 36 H 6.884277 8.930834 3.344343 7.699992 8.181698 37 H 6.847192 9.059580 4.065121 5.629830 8.038638 38 H 8.028147 10.253041 5.831572 3.483623 9.046571 39 H 6.587964 8.618448 4.893812 3.489407 7.420727 40 H 5.097216 7.171805 2.528032 5.643669 6.169193 41 H 4.220466 4.524309 4.955783 10.755298 4.599040 42 H 7.165165 6.279534 8.287542 14.949244 7.182978 43 H 6.744893 6.151155 7.440582 14.702874 7.030077 44 H 3.259608 3.965352 4.086849 10.966460 4.120348 45 H 2.507170 4.178439 2.754724 9.210437 3.736046 46 H 5.621558 6.933425 3.006141 9.654335 6.640454 47 H 6.627316 7.918429 3.469819 10.538765 7.732040 48 H 6.095216 6.952805 4.188047 11.338036 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891897 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975746 2.527324 1.506669 2.481832 17 C 7.229032 4.805516 4.827546 3.916472 4.667647 18 C 6.667986 4.391128 4.281426 3.673975 4.351633 19 C 10.330470 8.961176 8.939243 8.924431 9.274605 20 C 7.366244 5.365356 5.294168 4.938757 5.488070 21 C 8.345219 6.398596 6.530836 6.145092 6.774871 22 C 9.214933 7.475298 7.596902 7.342411 7.890598 23 C 9.213368 7.668139 7.634503 7.542100 7.939740 24 C 8.334230 6.830308 6.609503 6.601388 6.880593 25 C 7.367886 5.636546 5.356541 5.241276 5.570709 26 C 3.313431 2.514658 1.525440 2.537087 3.000439 27 C 3.711281 3.579587 2.535116 3.621903 3.666175 28 C 4.379464 4.715227 3.805639 4.765441 4.658597 29 C 4.705275 5.072306 4.346934 5.118570 5.099413 30 C 4.392315 4.384547 3.843940 4.416953 4.642281 31 C 3.702394 3.103889 2.557424 3.121705 3.620384 32 H 3.128339 4.456548 5.220775 6.623067 7.623294 33 H 1.080487 2.867039 3.580540 4.883184 5.917523 34 H 4.326815 2.644620 1.931330 2.507984 3.107123 35 H 4.933359 2.744575 2.164613 1.092171 2.154603 36 H 8.153281 5.766497 5.886867 4.952379 5.664550 37 H 8.588719 6.547021 6.816553 6.306909 7.048964 38 H 10.049050 8.333772 8.556344 8.272497 8.869293 39 H 8.581096 7.288545 6.952862 7.078237 7.222987 40 H 6.822721 5.152564 4.643054 4.617551 4.797662 41 H 3.979960 3.821846 2.729826 3.865832 3.819176 42 H 5.536008 6.119008 5.429691 6.169033 6.063390 43 H 5.047563 5.061101 4.689135 5.087617 5.353318 44 H 2.737433 1.090179 2.183708 2.824582 4.234388 45 H 3.301970 1.089541 2.177438 2.730619 4.176338 46 H 6.050630 4.215428 2.777059 2.167138 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092110 48 H 5.885038 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403678 3.772249 2.452564 2.418836 23 C 6.320790 5.198293 4.267478 1.434696 2.793821 24 C 5.540146 4.932866 3.762615 2.453798 2.418187 25 C 4.158403 3.753228 2.486496 3.719713 1.397670 26 C 3.869845 6.254710 5.768850 10.311381 6.779078 27 C 4.880528 7.249789 6.575021 10.562592 7.396993 28 C 6.130257 8.536178 7.923465 11.900646 8.774655 29 C 6.575739 8.987571 8.560700 12.938542 9.562233 30 C 5.867737 8.211904 7.964554 12.743810 9.100190 31 C 4.528019 6.853831 6.612097 11.496474 7.769605 32 H 6.742755 7.914491 7.011091 8.798101 7.081398 33 H 5.746393 7.658085 7.228181 11.255272 8.074450 34 H 2.474107 4.225374 3.211213 7.113462 3.810178 35 H 2.119766 4.262938 4.330782 9.802263 5.703119 36 H 3.490691 1.079138 2.203808 6.596902 2.931260 37 H 4.821509 2.743973 2.723855 4.582882 2.157278 38 H 6.860838 5.069336 4.645773 2.670526 3.401931 39 H 6.182212 5.870259 4.631731 2.672864 3.401049 40 H 3.778538 4.019622 2.684242 4.593211 2.146478 41 H 4.904322 7.156603 6.307585 9.811081 6.943515 42 H 7.639391 10.053117 9.636627 13.957831 10.632570 43 H 6.506229 8.763122 8.656874 13.628132 9.867355 44 H 3.400086 5.170468 5.022249 9.879299 6.135985 45 H 2.558892 3.943976 3.543071 8.124859 4.482535 46 H 2.770012 4.799538 4.202644 8.595159 5.103881 47 H 2.686102 4.466788 4.388922 9.434092 5.580483 48 H 3.436651 5.700046 5.408252 10.257260 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397748 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042199 9.084502 9.045282 7.945171 6.735466 27 C 8.719937 9.630806 9.394177 8.181381 7.095190 28 C 10.100126 11.012928 10.754783 9.521509 8.457565 29 C 10.849758 11.861609 11.730241 10.552611 9.408163 30 C 10.321276 11.431539 11.461753 10.378827 9.147429 31 C 8.966268 10.098751 10.187344 9.154932 7.893498 32 H 7.840322 8.276786 8.007464 7.256908 6.763246 33 H 9.082927 10.036299 10.088877 9.190178 8.144428 34 H 5.130290 6.017338 5.859943 4.746431 3.564687 35 H 6.797623 8.066601 8.396719 7.543978 6.170921 36 H 2.929304 4.245967 5.259986 5.268298 4.272714 37 H 1.084136 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865642 3.400420 2.152170 1.083799 2.146403 40 H 3.388731 3.865972 3.389635 2.141937 1.082839 41 H 8.285357 9.081959 8.713667 7.448287 6.462989 42 H 11.926875 12.928198 12.768840 11.570988 10.447670 43 H 11.040682 12.203098 12.317366 11.281479 10.017622 44 H 7.090742 8.244608 8.557837 7.787036 6.556649 45 H 5.413420 6.511706 6.812648 6.099644 4.913841 46 H 6.457840 7.445110 7.323668 6.167792 4.937660 47 H 6.776722 7.932028 8.084706 7.119839 5.808006 48 H 7.837832 8.941692 8.944267 7.835622 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392328 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441181 2.784584 2.378806 1.389048 0.000000 31 C 1.392549 2.375049 2.714942 2.388914 1.381980 32 H 5.660989 5.655559 6.493309 7.263087 7.268250 33 H 3.139878 3.619066 4.026081 4.049351 3.616204 34 H 3.201538 3.615004 4.998086 5.879702 5.637724 35 H 2.758636 4.033982 4.985816 5.040566 4.088532 36 H 7.308526 8.324964 9.605878 10.026600 9.206678 37 H 8.337288 9.154999 10.520306 11.155508 10.503032 38 H 10.059582 10.651289 12.034964 12.853459 12.377003 39 H 8.172560 8.225649 9.514318 10.638484 10.605593 40 H 5.921345 6.165174 7.505931 8.506532 8.338112 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867365 3.377233 2.164414 1.083419 44 H 2.726116 3.969147 4.899073 4.952532 4.021214 45 H 3.460109 4.490120 5.708640 6.124915 5.416831 46 H 3.319204 3.651104 4.734081 5.440775 5.224094 47 H 4.011037 4.727883 5.640796 5.965554 5.414580 48 H 2.674015 3.196303 3.933208 4.245555 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516402 0.000000 33 H 3.128586 4.158446 0.000000 34 H 4.437025 4.934859 4.911509 0.000000 35 H 2.822057 7.124886 4.814851 3.506073 0.000000 36 H 7.851670 8.718826 8.589396 5.264570 5.207348 37 H 9.126914 8.298037 9.263246 5.657334 6.806060 38 H 11.029190 9.025782 10.875298 7.038957 8.934048 39 H 9.456496 7.310752 9.459469 5.028735 8.083664 40 H 7.142038 6.411435 7.557715 2.781573 5.630643 41 H 3.363022 5.301016 4.159851 3.175951 4.518453 42 H 3.383933 8.049214 4.813695 6.931874 6.047469 43 H 2.131760 8.058607 4.140123 6.556104 4.556133 44 H 2.785534 5.155751 2.705620 3.635898 2.578558 45 H 4.092604 4.583712 3.796953 2.550772 3.021592 46 H 4.245165 7.382254 6.227255 2.679915 3.059485 47 H 4.435590 8.574534 6.849003 3.916091 2.519363 48 H 3.077751 7.890659 5.746828 3.777898 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458444 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740669 4.289741 4.949693 2.472887 0.000000 41 H 8.232533 8.831833 10.124651 7.389862 5.487377 42 H 11.088045 12.237928 13.925121 11.616276 9.525951 43 H 9.708394 11.138162 13.116479 11.561510 9.251088 44 H 6.066323 7.098738 9.049576 8.302149 6.116790 45 H 4.852510 5.510562 7.327824 6.672174 4.604532 46 H 5.807946 6.890394 8.470664 6.393384 4.055664 47 H 5.354494 6.961454 8.862518 7.537764 5.147875 48 H 6.693427 8.112302 9.930211 8.103177 5.716253 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951102 4.496243 0.000000 45 H 4.572985 7.182440 6.060076 1.771719 0.000000 46 H 3.492033 6.395899 6.057936 4.764046 4.401445 47 H 4.896173 6.880261 5.993618 4.925797 4.822362 48 H 3.557667 5.141862 4.557519 4.424708 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 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): 0.2308881 0.0724175 0.0653931 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205658327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1616 1402. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1159. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1795.20116994 A.U. after 17 cycles NFock= 17 Conv=0.16D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11296843D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1616 1402. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1159. 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 3 was old state 4 New state 4 was old state 2 New state 5 was old state 10 New state 6 was old state 13 New state 7 was old state 21 New state 8 was old state 3 New state 9 was old state 8 New state 10 was old state 5 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 4 Dimension 100 NMult 80 NNew 20 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 164 NMult 152 NNew 12 Iteration 9 Dimension 174 NMult 164 NNew 10 Iteration 10 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 -1.8581 1.0091 -1.3841 6.3866 0.7129 2 0.0318 -0.2216 0.7116 0.5565 0.0671 3 0.2151 -0.6689 1.2008 1.9358 0.2475 4 -0.0772 -0.0891 0.1115 0.0263 0.0034 5 0.0711 0.1034 -0.3205 0.1185 0.0165 6 0.0307 0.0802 0.0909 0.0156 0.0022 7 -0.6166 0.4711 -0.4633 0.8167 0.1178 8 0.8174 -0.1687 -1.1492 2.0173 0.2960 9 0.0904 -0.1063 0.3110 0.1162 0.0172 10 -0.4735 -0.0192 0.3833 0.3715 0.0564 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3111 -0.1684 0.2312 0.1786 0.7112 2 -0.0054 0.0401 -0.1282 0.0181 0.0667 3 -0.0402 0.1288 -0.2319 0.0720 0.2503 4 0.0162 0.0167 -0.0206 0.0010 0.0033 5 -0.0152 -0.0228 0.0664 0.0052 0.0165 6 -0.0056 -0.0144 -0.0179 0.0006 0.0018 7 0.1338 -0.1022 0.1005 0.0384 0.1185 8 -0.1801 0.0383 0.2544 0.0986 0.2988 9 -0.0201 0.0237 -0.0682 0.0056 0.0169 10 0.1076 0.0051 -0.0873 0.0192 0.0563 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5133 4.9132 -3.7533 2 -2.3057 -0.4443 -0.0706 3 -5.1273 -1.3492 0.3228 4 -0.7901 -0.8661 -0.6968 5 0.6102 -0.0006 -0.5024 6 0.1933 0.1754 -0.0447 7 3.1149 2.5691 -1.3993 8 2.2603 -4.0865 2.1418 9 -1.3785 -0.4610 0.2380 10 -0.7790 2.0263 -1.5961 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0170 -4.0690 7.9180 3.5316 5.6124 -0.1255 2 -0.1416 1.1292 -3.7516 0.0593 -0.2851 -1.0911 3 -0.9754 3.8646 -4.0418 -0.1511 -0.6810 -2.2806 4 -0.5495 0.0452 -1.6781 0.8486 -0.4242 0.8901 5 -0.1234 -0.6855 1.9191 -0.3645 -0.1269 0.6916 6 -0.0125 -0.4764 -0.8192 -0.1163 -0.0624 -0.2120 7 0.6495 -2.4796 2.7189 1.2501 2.5625 -0.4172 8 -0.2185 0.7237 8.1533 -2.0203 -2.7104 3.7789 9 -0.0882 0.6440 -0.4437 -0.4665 -0.1166 -1.2699 10 0.2421 0.6134 -2.7745 1.2516 1.5947 -1.3777 <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 1 140.3352 -17.4251 -37.0287 28.6271 89.67 2 -9.6420 68.5069 -44.4047 4.8200 89.33 3 -232.0839 346.8851 -270.9302 -52.0430 91.70 4 -19.2018 61.2212 -89.2814 -15.7540 107.74 5 -102.3025 -48.9683 7.0245 -48.0821 138.63 6 -0.8953 -1.9803 -6.5878 -3.1545 116.67 7 -25.6175 154.7288 -84.8619 14.7498 89.07 8 -35.0411 -46.5974 21.1873 -20.1504 90.67 9 11.8362 8.1915 -18.3445 0.5611 89.73 10 50.1121 25.6084 128.6108 68.1104 79.86 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 7244.3899 -3506.0073 -3673.7296 21.5510 2 51.8607 -69.6309 35.5429 5.9242 3 780.0848 -638.2426 -274.1176 -44.0918 4 -43.1449 -54.5703 54.9301 -14.2617 5 -30.6884 0.0423 -113.8598 -48.1686 6 -4.1991 -9.9523 2.8765 -3.7583 7 1358.1957 -855.8708 -458.4046 14.6401 8 -1306.5696 -487.4362 1740.5615 -17.8148 9 88.1189 -34.6568 -52.3379 0.3747 10 -260.8561 27.5738 432.5839 66.4339 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5781 -0.1699 -0.3201 1.0681 0.7121 2 -0.0002 -0.0089 -0.0912 0.1003 0.0669 3 -0.0087 -0.0862 -0.2785 0.3733 0.2489 4 -0.0013 -0.0015 -0.0023 0.0050 0.0034 5 -0.0011 -0.0024 -0.0213 0.0247 0.0165 6 -0.0002 -0.0012 -0.0016 0.0030 0.0020 7 -0.0825 -0.0481 -0.0466 0.1772 0.1181 8 -0.1472 -0.0065 -0.2923 0.4461 0.2974 9 -0.0018 -0.0025 -0.0212 0.0255 0.0170 10 -0.0509 -0.0001 -0.0334 0.0845 0.0563 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5560 eV 272.13 nm f=0.7129 =0.000 113 -> 114 0.68271 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.03373881 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 4.9190 eV 252.05 nm f=0.0671 =0.000 109 -> 114 0.48142 113 -> 115 0.36559 113 -> 116 -0.15283 113 -> 117 0.13404 113 -> 118 -0.18209 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2186 eV 237.58 nm f=0.2475 =0.000 109 -> 114 -0.20605 110 -> 120 0.13035 112 -> 115 -0.11971 112 -> 116 -0.33953 113 -> 115 0.43184 113 -> 117 -0.11394 113 -> 118 0.16859 113 -> 119 0.10349 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2619 eV 235.62 nm f=0.0034 =0.000 109 -> 114 -0.14661 110 -> 120 -0.20507 112 -> 115 0.18984 112 -> 116 0.43896 113 -> 115 0.29611 113 -> 116 -0.11326 113 -> 118 0.14205 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6814 eV 218.23 nm f=0.0165 =0.000 103 -> 114 -0.15061 103 -> 115 -0.17559 105 -> 114 0.25792 105 -> 115 0.33664 105 -> 118 0.11268 106 -> 114 0.17070 106 -> 115 0.14249 112 -> 114 0.10178 113 -> 118 -0.16170 113 -> 122 0.10736 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7098 eV 217.14 nm f=0.0022 =0.000 105 -> 114 0.13937 105 -> 115 0.16080 113 -> 118 0.30440 113 -> 119 -0.23514 113 -> 122 -0.23572 113 -> 123 -0.13000 113 -> 124 0.18506 113 -> 125 0.11034 113 -> 127 -0.10608 113 -> 130 0.14182 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8857 eV 210.65 nm f=0.1178 =0.000 104 -> 114 -0.12179 104 -> 115 -0.18715 105 -> 114 -0.11529 106 -> 114 0.34092 107 -> 114 0.28223 108 -> 114 0.11056 109 -> 114 0.14855 110 -> 114 -0.20218 111 -> 114 -0.13451 112 -> 114 0.19309 113 -> 117 -0.12381 113 -> 118 0.14055 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9887 eV 207.03 nm f=0.2960 =0.000 106 -> 114 0.12517 107 -> 114 0.12674 109 -> 114 -0.34947 113 -> 115 0.11409 113 -> 116 -0.13551 113 -> 117 0.39243 113 -> 118 -0.20027 113 -> 119 -0.19460 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0317 eV 205.55 nm f=0.0172 =0.000 110 -> 115 0.17697 110 -> 116 0.39758 112 -> 115 -0.11288 112 -> 120 0.41675 112 -> 123 0.14438 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1927 eV 200.21 nm f=0.0564 =0.000 109 -> 114 0.11863 113 -> 116 0.13720 113 -> 117 0.40417 113 -> 118 0.34592 113 -> 119 0.11138 113 -> 121 0.10879 113 -> 122 0.15772 113 -> 127 0.10999 113 -> 130 -0.12765 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.98110 -24.78857 -24.77612 -19.20545 -14.48016 Alpha occ. eigenvalues -- -14.41654 -14.41490 -14.39680 -14.38218 -10.35303 Alpha occ. eigenvalues -- -10.34835 -10.34406 -10.34300 -10.31644 -10.31367 Alpha occ. eigenvalues -- -10.30492 -10.30469 -10.30028 -10.29707 -10.29330 Alpha occ. eigenvalues -- -10.29271 -10.28953 -10.28823 -10.28253 -10.28129 Alpha occ. eigenvalues -- -10.27898 -10.27653 -10.27602 -10.27258 -10.27102 Alpha occ. eigenvalues -- -10.24985 -8.06958 -6.03330 -6.02947 -6.02670 Alpha occ. eigenvalues -- -1.33376 -1.32424 -1.17562 -1.13456 -1.08463 Alpha occ. eigenvalues -- -1.00629 -0.99774 -0.98003 -0.97887 -0.93800 Alpha occ. eigenvalues -- -0.92345 -0.91204 -0.89758 -0.87499 -0.86273 Alpha occ. eigenvalues -- -0.85411 -0.83480 -0.82735 -0.76716 -0.75318 Alpha occ. eigenvalues -- -0.73871 -0.72769 -0.71961 -0.71001 -0.69750 Alpha occ. eigenvalues -- -0.68251 -0.68024 -0.65169 -0.65005 -0.63556 Alpha occ. eigenvalues -- -0.62735 -0.62419 -0.61050 -0.60487 -0.58755 Alpha occ. eigenvalues -- -0.57758 -0.57343 -0.56581 -0.55848 -0.55636 Alpha occ. eigenvalues -- -0.54563 -0.54347 -0.53367 -0.53050 -0.52731 Alpha occ. eigenvalues -- -0.51962 -0.51730 -0.51381 -0.51064 -0.50572 Alpha occ. eigenvalues -- -0.49513 -0.49017 -0.48607 -0.48117 -0.47253 Alpha occ. eigenvalues -- -0.46496 -0.45990 -0.45632 -0.45122 -0.44605 Alpha occ. eigenvalues -- -0.44336 -0.44100 -0.43117 -0.42921 -0.42084 Alpha occ. eigenvalues -- -0.41135 -0.40657 -0.37843 -0.37384 -0.36400 Alpha occ. eigenvalues -- -0.35998 -0.35733 -0.35477 -0.34187 -0.33713 Alpha occ. eigenvalues -- -0.32876 -0.31603 -0.29973 Alpha virt. eigenvalues -- -0.04063 -0.00965 0.00038 0.00578 0.00818 Alpha virt. eigenvalues -- 0.01202 0.01871 0.01978 0.02199 0.02434 Alpha virt. eigenvalues -- 0.02723 0.03432 0.03796 0.04188 0.04320 Alpha virt. eigenvalues -- 0.04529 0.04649 0.04806 0.05307 0.05538 Alpha virt. eigenvalues -- 0.06055 0.06324 0.06528 0.07023 0.07209 Alpha virt. eigenvalues -- 0.07336 0.07403 0.07695 0.08030 0.08476 Alpha virt. eigenvalues -- 0.08963 0.09253 0.09393 0.09898 0.09980 Alpha virt. eigenvalues -- 0.10157 0.10542 0.10693 0.11113 0.11334 Alpha virt. eigenvalues -- 0.11496 0.11867 0.12189 0.12303 0.12340 Alpha virt. eigenvalues -- 0.12524 0.12754 0.12919 0.13335 0.13580 Alpha virt. eigenvalues -- 0.13761 0.13979 0.14222 0.14430 0.14471 Alpha virt. eigenvalues -- 0.14609 0.14788 0.14913 0.15177 0.15251 Alpha virt. eigenvalues -- 0.15365 0.15619 0.15960 0.16418 0.16458 Alpha virt. eigenvalues -- 0.16590 0.16787 0.16881 0.17027 0.17265 Alpha virt. eigenvalues -- 0.17642 0.17988 0.18075 0.18426 0.18437 Alpha virt. eigenvalues -- 0.18771 0.18859 0.19109 0.19445 0.19684 Alpha virt. eigenvalues -- 0.19976 0.20205 0.20468 0.20535 0.20627 Alpha virt. eigenvalues -- 0.21090 0.21298 0.21451 0.21671 0.21979 Alpha virt. eigenvalues -- 0.22350 0.22446 0.22701 0.23078 0.23360 Alpha virt. eigenvalues -- 0.23532 0.23727 0.23808 0.24117 0.24357 Alpha virt. eigenvalues -- 0.24540 0.24663 0.25041 0.25425 0.25833 Alpha virt. eigenvalues -- 0.26009 0.26335 0.26352 0.26558 0.26985 Alpha virt. eigenvalues -- 0.27362 0.27523 0.27670 0.27733 0.28147 Alpha virt. eigenvalues -- 0.28369 0.28677 0.28841 0.28926 0.29170 Alpha virt. eigenvalues -- 0.29381 0.29474 0.29671 0.29877 0.30126 Alpha virt. eigenvalues -- 0.30233 0.30435 0.30678 0.30811 0.31186 Alpha virt. eigenvalues -- 0.31427 0.31501 0.31574 0.31784 0.32090 Alpha virt. eigenvalues -- 0.32354 0.32485 0.32820 0.33019 0.33278 Alpha virt. eigenvalues -- 0.33284 0.33712 0.34041 0.34159 0.34430 Alpha virt. eigenvalues -- 0.34503 0.34946 0.35377 0.35546 0.35632 Alpha virt. eigenvalues -- 0.36481 0.36591 0.36677 0.36936 0.37399 Alpha virt. eigenvalues -- 0.37463 0.37860 0.37895 0.38465 0.38702 Alpha virt. eigenvalues -- 0.39174 0.39395 0.39513 0.40003 0.40180 Alpha virt. eigenvalues -- 0.40329 0.41124 0.41408 0.41455 0.41918 Alpha virt. eigenvalues -- 0.42442 0.42653 0.42843 0.43379 0.43744 Alpha virt. eigenvalues -- 0.44201 0.44509 0.44609 0.44778 0.45119 Alpha virt. eigenvalues -- 0.45317 0.45490 0.45637 0.46331 0.46606 Alpha virt. eigenvalues -- 0.46875 0.47211 0.47893 0.48156 0.48734 Alpha virt. eigenvalues -- 0.48843 0.49149 0.49383 0.49969 0.50189 Alpha virt. eigenvalues -- 0.50324 0.50935 0.51147 0.51397 0.51778 Alpha virt. eigenvalues -- 0.51901 0.52225 0.52519 0.52921 0.53252 Alpha virt. eigenvalues -- 0.53564 0.53687 0.53953 0.54652 0.54930 Alpha virt. eigenvalues -- 0.54995 0.55505 0.55737 0.56212 0.56409 Alpha virt. eigenvalues -- 0.57126 0.57663 0.57998 0.58246 0.58688 Alpha virt. eigenvalues -- 0.59173 0.59361 0.59924 0.60344 0.60521 Alpha virt. eigenvalues -- 0.60771 0.61113 0.62047 0.62157 0.62394 Alpha virt. eigenvalues -- 0.62907 0.63326 0.63650 0.63796 0.63971 Alpha virt. eigenvalues -- 0.64202 0.64642 0.64966 0.65370 0.65955 Alpha virt. eigenvalues -- 0.66279 0.66442 0.66671 0.67438 0.67725 Alpha virt. eigenvalues -- 0.68004 0.68071 0.68623 0.68698 0.69225 Alpha virt. eigenvalues -- 0.69585 0.69991 0.70072 0.70496 0.70883 Alpha virt. eigenvalues -- 0.71206 0.71581 0.71893 0.72050 0.72340 Alpha virt. eigenvalues -- 0.72578 0.72881 0.73477 0.73670 0.73996 Alpha virt. eigenvalues -- 0.74334 0.74915 0.75111 0.75329 0.76178 Alpha virt. eigenvalues -- 0.76514 0.76974 0.77178 0.77524 0.77966 Alpha virt. eigenvalues -- 0.78207 0.78432 0.78547 0.78804 0.79213 Alpha virt. eigenvalues -- 0.79258 0.79814 0.80180 0.80383 0.80711 Alpha virt. eigenvalues -- 0.80866 0.80971 0.81938 0.81976 0.82161 Alpha virt. eigenvalues -- 0.82321 0.82986 0.83102 0.83431 0.83917 Alpha virt. eigenvalues -- 0.84014 0.84486 0.84945 0.85291 0.85718 Alpha virt. eigenvalues -- 0.85835 0.86388 0.86589 0.86783 0.87076 Alpha virt. eigenvalues -- 0.87402 0.88012 0.88323 0.88635 0.88823 Alpha virt. eigenvalues -- 0.89366 0.89693 0.90164 0.90480 0.90918 Alpha virt. eigenvalues -- 0.91635 0.92171 0.92213 0.92406 0.92640 Alpha virt. eigenvalues -- 0.93182 0.93523 0.93792 0.93926 0.94158 Alpha virt. eigenvalues -- 0.94583 0.94983 0.95069 0.95464 0.95947 Alpha virt. eigenvalues -- 0.96035 0.96247 0.97000 0.97249 0.97520 Alpha virt. eigenvalues -- 0.97835 0.98165 0.98614 0.99019 0.99314 Alpha virt. eigenvalues -- 0.99596 0.99769 1.00055 1.00312 1.00881 Alpha virt. eigenvalues -- 1.01314 1.01773 1.02407 1.02463 1.02680 Alpha virt. eigenvalues -- 1.03272 1.03642 1.04016 1.04345 1.04448 Alpha virt. eigenvalues -- 1.04807 1.05193 1.05561 1.05896 1.06413 Alpha virt. eigenvalues -- 1.07267 1.07463 1.07640 1.08297 1.08759 Alpha virt. eigenvalues -- 1.09356 1.09736 1.10092 1.10324 1.10820 Alpha virt. eigenvalues -- 1.11042 1.12042 1.12199 1.12649 1.13183 Alpha virt. eigenvalues -- 1.13885 1.14552 1.14901 1.15273 1.15717 Alpha virt. eigenvalues -- 1.15950 1.16598 1.16762 1.17346 1.17430 Alpha virt. eigenvalues -- 1.18190 1.19352 1.20210 1.20615 1.21251 Alpha virt. eigenvalues -- 1.21622 1.22041 1.22523 1.22921 1.23473 Alpha virt. eigenvalues -- 1.23853 1.24162 1.24882 1.25017 1.25822 Alpha virt. eigenvalues -- 1.26079 1.26537 1.27324 1.27853 1.28227 Alpha virt. eigenvalues -- 1.29025 1.29475 1.29923 1.30799 1.30962 Alpha virt. eigenvalues -- 1.31618 1.31927 1.32397 1.32875 1.33452 Alpha virt. eigenvalues -- 1.34650 1.35017 1.35135 1.36165 1.36573 Alpha virt. eigenvalues -- 1.37114 1.38035 1.38890 1.39292 1.39618 Alpha virt. eigenvalues -- 1.39758 1.40582 1.40885 1.41914 1.42224 Alpha virt. eigenvalues -- 1.42658 1.44136 1.44482 1.44633 1.45259 Alpha virt. eigenvalues -- 1.46002 1.46705 1.47100 1.47840 1.47947 Alpha virt. eigenvalues -- 1.48872 1.49393 1.49652 1.49674 1.50112 Alpha virt. eigenvalues -- 1.50883 1.51222 1.51639 1.52145 1.53131 Alpha virt. eigenvalues -- 1.53620 1.53862 1.54938 1.55059 1.55695 Alpha virt. eigenvalues -- 1.56042 1.57244 1.57440 1.57900 1.58304 Alpha virt. eigenvalues -- 1.58903 1.59214 1.60023 1.61800 1.62042 Alpha virt. eigenvalues -- 1.62869 1.63233 1.63786 1.63942 1.65110 Alpha virt. eigenvalues -- 1.65980 1.66275 1.66973 1.68489 1.69386 Alpha virt. eigenvalues -- 1.70324 1.70924 1.72466 1.72944 1.73217 Alpha virt. eigenvalues -- 1.74119 1.74685 1.75308 1.77079 1.77410 Alpha virt. eigenvalues -- 1.77666 1.78484 1.78911 1.79747 1.80107 Alpha virt. eigenvalues -- 1.81890 1.82509 1.83738 1.84002 1.85369 Alpha virt. eigenvalues -- 1.85639 1.85825 1.86188 1.87731 1.88335 Alpha virt. eigenvalues -- 1.89617 1.90363 1.91231 1.92199 1.92865 Alpha virt. eigenvalues -- 1.93472 1.94007 1.94824 1.95082 1.96434 Alpha virt. eigenvalues -- 1.96567 1.97025 1.99074 2.00332 2.01920 Alpha virt. eigenvalues -- 2.02580 2.02984 2.04961 2.05831 2.05886 Alpha virt. eigenvalues -- 2.06487 2.07538 2.08224 2.08788 2.10439 Alpha virt. eigenvalues -- 2.10945 2.11553 2.12086 2.12298 2.13501 Alpha virt. eigenvalues -- 2.14262 2.14589 2.16032 2.16465 2.17034 Alpha virt. eigenvalues -- 2.17609 2.19370 2.20822 2.21524 2.21943 Alpha virt. eigenvalues -- 2.22307 2.23948 2.24563 2.25133 2.26184 Alpha virt. eigenvalues -- 2.27672 2.29278 2.30805 2.31428 2.33059 Alpha virt. eigenvalues -- 2.33790 2.35486 2.36027 2.36938 2.37377 Alpha virt. eigenvalues -- 2.39146 2.39975 2.41054 2.42174 2.42915 Alpha virt. eigenvalues -- 2.43958 2.44806 2.46022 2.46886 2.47471 Alpha virt. eigenvalues -- 2.48618 2.50733 2.51212 2.51870 2.53396 Alpha virt. eigenvalues -- 2.54052 2.55860 2.56073 2.57168 2.58789 Alpha virt. eigenvalues -- 2.59868 2.60083 2.60793 2.61699 2.61783 Alpha virt. eigenvalues -- 2.63439 2.64883 2.66454 2.67304 2.68056 Alpha virt. eigenvalues -- 2.69717 2.71110 2.72089 2.72613 2.73849 Alpha virt. eigenvalues -- 2.75141 2.76187 2.77363 2.80449 2.81355 Alpha virt. eigenvalues -- 2.82695 2.83985 2.85640 2.88028 2.89413 Alpha virt. eigenvalues -- 2.89571 2.91340 2.94349 2.94589 2.94711 Alpha virt. eigenvalues -- 2.95299 2.95670 2.96491 2.97134 2.98126 Alpha virt. eigenvalues -- 2.98888 2.99379 3.00365 3.01071 3.01341 Alpha virt. eigenvalues -- 3.02128 3.02618 3.03252 3.03687 3.04370 Alpha virt. eigenvalues -- 3.07088 3.07819 3.09430 3.09509 3.10437 Alpha virt. eigenvalues -- 3.12613 3.13251 3.14995 3.15621 3.16681 Alpha virt. eigenvalues -- 3.16973 3.18620 3.19322 3.19460 3.20487 Alpha virt. eigenvalues -- 3.21139 3.21723 3.23180 3.24033 3.24575 Alpha virt. eigenvalues -- 3.24876 3.25919 3.27242 3.28900 3.29665 Alpha virt. eigenvalues -- 3.30591 3.31244 3.33066 3.33216 3.34354 Alpha virt. eigenvalues -- 3.35372 3.35762 3.35950 3.37266 3.37701 Alpha virt. eigenvalues -- 3.39156 3.39831 3.39986 3.41174 3.41846 Alpha virt. eigenvalues -- 3.42228 3.42609 3.43034 3.44632 3.45880 Alpha virt. eigenvalues -- 3.46236 3.46592 3.47052 3.47439 3.47688 Alpha virt. eigenvalues -- 3.48342 3.48637 3.49825 3.50381 3.50492 Alpha virt. eigenvalues -- 3.51201 3.51701 3.52144 3.53176 3.53802 Alpha virt. eigenvalues -- 3.54165 3.54483 3.55014 3.55557 3.55830 Alpha virt. eigenvalues -- 3.56726 3.58069 3.58588 3.58992 3.59850 Alpha virt. eigenvalues -- 3.60380 3.61107 3.61989 3.62367 3.63626 Alpha virt. eigenvalues -- 3.64130 3.64589 3.65388 3.65710 3.65956 Alpha virt. eigenvalues -- 3.66938 3.67083 3.67296 3.68165 3.68486 Alpha virt. eigenvalues -- 3.69582 3.69926 3.70386 3.71058 3.71776 Alpha virt. eigenvalues -- 3.71994 3.72184 3.72607 3.73659 3.74097 Alpha virt. eigenvalues -- 3.74951 3.75480 3.75965 3.76219 3.77009 Alpha virt. eigenvalues -- 3.78004 3.78121 3.78514 3.78638 3.80215 Alpha virt. eigenvalues -- 3.80444 3.81898 3.83181 3.83370 3.84342 Alpha virt. eigenvalues -- 3.84631 3.85062 3.85482 3.86190 3.87390 Alpha virt. eigenvalues -- 3.88130 3.89619 3.90358 3.90401 3.91791 Alpha virt. eigenvalues -- 3.92514 3.93810 3.94076 3.94570 3.94972 Alpha virt. eigenvalues -- 3.96020 3.96214 3.97862 3.98660 3.99267 Alpha virt. eigenvalues -- 3.99814 4.01454 4.03727 4.04661 4.05177 Alpha virt. eigenvalues -- 4.07645 4.07709 4.08251 4.08874 4.10326 Alpha virt. eigenvalues -- 4.11414 4.12401 4.13335 4.13641 4.14488 Alpha virt. eigenvalues -- 4.14616 4.15062 4.16097 4.17136 4.18439 Alpha virt. eigenvalues -- 4.19678 4.19953 4.22233 4.23080 4.23766 Alpha virt. eigenvalues -- 4.25189 4.26554 4.26676 4.28412 4.29978 Alpha virt. eigenvalues -- 4.32071 4.32332 4.36633 4.39068 4.39817 Alpha virt. eigenvalues -- 4.43495 4.46301 4.48983 4.51143 4.57863 Alpha virt. eigenvalues -- 4.58272 4.59288 4.61438 4.64111 4.66099 Alpha virt. eigenvalues -- 4.72075 4.75265 4.76298 4.82915 4.87631 Alpha virt. eigenvalues -- 4.88972 4.89066 4.89256 4.91118 4.93760 Alpha virt. eigenvalues -- 4.96834 5.03956 5.06729 5.09623 5.10340 Alpha virt. eigenvalues -- 5.13185 5.13873 5.14705 5.17612 5.18744 Alpha virt. eigenvalues -- 5.19766 5.20430 5.22538 5.24128 5.26704 Alpha virt. eigenvalues -- 5.28762 5.29599 5.34107 5.36100 5.37312 Alpha virt. eigenvalues -- 5.39287 5.42149 5.43982 5.49374 5.55275 Alpha virt. eigenvalues -- 5.59748 5.62163 5.68459 5.70451 5.75882 Alpha virt. eigenvalues -- 5.83697 5.88116 6.03042 6.04011 6.43325 Alpha virt. eigenvalues -- 6.50101 6.58179 6.69348 6.85394 6.90874 Alpha virt. eigenvalues -- 7.07882 7.20638 7.24539 7.35791 7.59253 Alpha virt. eigenvalues -- 8.23517 8.33414 8.34007 8.35013 8.37409 Alpha virt. eigenvalues -- 8.38013 8.42734 8.43373 8.44370 8.45139 Alpha virt. eigenvalues -- 8.47551 8.49044 8.49774 8.51045 8.51304 Alpha virt. eigenvalues -- 8.54150 8.56701 8.57574 8.57932 8.58768 Alpha virt. eigenvalues -- 8.59647 8.60344 8.61236 8.62858 8.63376 Alpha virt. eigenvalues -- 8.64228 8.65613 8.66334 8.67608 8.69799 Alpha virt. eigenvalues -- 8.73621 8.74290 8.74832 8.76546 8.77024 Alpha virt. eigenvalues -- 8.78529 8.78667 8.81430 8.82665 8.83799 Alpha virt. eigenvalues -- 8.84795 8.85974 8.86489 8.88978 8.91318 Alpha virt. eigenvalues -- 8.91627 8.93894 8.95353 8.97928 8.98516 Alpha virt. eigenvalues -- 9.02431 9.05390 9.15504 9.22423 9.26495 Alpha virt. eigenvalues -- 9.28635 9.32568 9.35651 9.58156 9.65857 Alpha virt. eigenvalues -- 9.83290 9.87792 17.41478 17.80557 17.92106 Alpha virt. eigenvalues -- 23.76750 23.79254 23.92192 23.97932 24.04982 Alpha virt. eigenvalues -- 24.07663 24.09280 24.10209 24.10776 24.12981 Alpha virt. eigenvalues -- 24.13693 24.14516 24.16266 24.17385 24.20862 Alpha virt. eigenvalues -- 24.23282 24.24960 24.26045 24.27403 24.32060 Alpha virt. eigenvalues -- 24.32644 24.36198 35.67803 35.69257 35.79912 Alpha virt. eigenvalues -- 35.80621 35.94344 50.23070 66.91040 66.94630 Alpha virt. eigenvalues -- 189.38949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.224474 -0.006066 0.000007 0.018807 -0.009166 -0.005494 2 F -0.006066 9.294614 0.000165 -0.004188 0.000106 -0.001566 3 F 0.000007 0.000165 9.340274 0.003064 0.000658 0.000080 4 O 0.018807 -0.004188 0.003064 8.370159 0.037456 -0.029697 5 N -0.009166 0.000106 0.000658 0.037456 6.714500 -0.202686 6 N -0.005494 -0.001566 0.000080 -0.029697 -0.202686 7.380430 7 N 0.000388 -0.000256 0.000868 -0.004790 0.041391 -0.027788 8 N -0.206238 -0.000099 -0.000023 0.015996 -0.009693 0.010977 9 N 0.000044 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.005067 -0.002480 0.000963 0.013519 -0.015468 0.276118 11 C -0.011186 -0.005075 -0.010599 -0.025919 0.307052 -0.108883 12 C 0.136607 -0.082146 -0.001015 -0.008351 -0.273973 -0.059734 13 C 0.071616 -0.120590 -0.033495 0.202175 -0.087424 -0.030578 14 C 0.159462 -0.026102 0.003739 -0.096281 0.008400 -0.000785 15 C -0.078989 -0.030577 -0.003610 0.110968 -0.003313 0.001563 16 C -0.993623 0.025078 0.000127 -0.041540 0.019112 0.004671 17 C -2.764947 -0.002395 -0.000004 -0.056725 0.007620 0.019400 18 C 2.309219 0.005471 0.000016 -0.008488 -0.002252 -0.010469 19 C -0.013156 -0.000000 -0.000000 -0.000219 -0.000182 0.000220 20 C 0.263928 -0.000044 -0.000002 0.011601 -0.000648 0.002003 21 C -0.198266 -0.000017 -0.000000 0.000984 0.000056 0.002223 22 C -0.027338 -0.000002 -0.000000 0.002497 -0.000244 0.000532 23 C -0.026776 -0.000001 0.000000 0.000891 -0.000715 0.000549 24 C -0.045941 -0.000002 0.000002 -0.007404 0.001586 -0.002227 25 C 0.287203 0.000094 -0.000002 0.019684 -0.002282 -0.008215 26 C -0.024651 0.012695 -0.066245 -0.070276 0.038378 0.059137 27 C 0.037839 0.028051 -0.018872 -0.051830 0.113745 0.022937 28 C 0.018120 -0.001649 0.262714 0.067284 0.037122 -0.009871 29 C -0.005368 0.085744 -0.169788 0.025754 0.022168 0.008624 30 C -0.026877 0.035142 0.030230 -0.009263 0.025560 -0.016368 31 C -0.091939 0.120421 0.020130 -0.046402 0.077021 -0.014772 32 H 0.000367 -0.000062 -0.000011 0.001318 0.015435 -0.042238 33 H -0.000693 0.003167 -0.001063 -0.001281 -0.053730 0.007536 34 H 0.004537 -0.002128 0.000582 0.081350 -0.076243 0.110179 35 H -0.157714 0.019873 0.000168 -0.012143 -0.004299 -0.004698 36 H -0.192177 -0.000044 -0.000000 -0.000062 -0.000573 0.000568 37 H 0.011030 0.000004 0.000000 -0.000265 0.000131 -0.000205 38 H 0.000341 -0.000000 -0.000000 0.000031 0.000010 0.000010 39 H -0.000124 0.000000 -0.000000 -0.000260 -0.000085 0.000420 40 H 0.005855 0.000049 -0.000009 0.002157 0.003583 -0.009040 41 H -0.000381 -0.001348 -0.022521 -0.004867 0.012341 -0.014865 42 H 0.000014 -0.001390 -0.011022 -0.000470 -0.000043 -0.000185 43 H 0.000940 -0.021433 -0.001479 0.000144 -0.001316 0.000148 44 H 0.001909 0.004708 -0.000123 0.007816 0.019584 -0.016566 45 H -0.070903 -0.004539 0.000030 -0.005114 -0.115771 0.052283 46 H -0.007757 -0.001326 0.000754 -0.022329 -0.002367 0.001965 47 H 0.013616 0.000359 -0.000196 -0.001804 -0.000392 0.000421 48 H 0.006656 0.003049 -0.001216 0.006482 0.001746 -0.001835 7 8 9 10 11 12 1 S 0.000388 -0.206238 0.000044 0.005067 -0.011186 0.136607 2 F -0.000256 -0.000099 0.000000 -0.002480 -0.005075 -0.082146 3 F 0.000868 -0.000023 0.000000 0.000963 -0.010599 -0.001015 4 O -0.004790 0.015996 0.000000 0.013519 -0.025919 -0.008351 5 N 0.041391 -0.009693 0.000000 -0.015468 0.307052 -0.273973 6 N -0.027788 0.010977 -0.000000 0.276118 -0.108883 -0.059734 7 N 6.936352 -0.000231 0.000000 0.292508 0.139770 0.056607 8 N -0.000231 7.056801 0.000017 0.001551 0.002171 0.168661 9 N 0.000000 0.000017 6.898370 0.000000 0.000000 -0.000002 10 C 0.292508 0.001551 0.000000 4.992614 -0.222186 -0.031544 11 C 0.139770 0.002171 0.000000 -0.222186 6.057308 -0.922234 12 C 0.056607 0.168661 -0.000002 -0.031544 -0.922234 11.654645 13 C 0.010725 0.010485 -0.000006 -0.011043 0.174971 -1.879690 14 C 0.009887 -0.268747 0.000017 -0.023151 -0.044530 0.418649 15 C 0.001436 0.085898 0.000000 0.003492 -0.022796 -0.156065 16 C 0.004034 0.494158 -0.000122 -0.013432 0.012818 0.055569 17 C -0.000726 0.160795 -0.000108 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-0.000262 34 H -0.001006 0.000151 0.001195 -0.033209 -0.032345 -0.000289 35 H -0.000232 -0.000003 0.000025 -0.002524 -0.001865 -0.000290 36 H -0.034020 0.001666 -0.000224 -0.000948 0.000069 0.000000 37 H 0.688277 -0.012168 0.001751 -0.002422 0.000005 -0.000000 38 H -0.012168 0.618853 -0.000893 0.001823 -0.000001 0.000000 39 H 0.001751 -0.000893 0.610876 -0.013837 -0.000039 -0.000000 40 H -0.002422 0.001823 -0.013837 0.700141 0.001632 0.000006 41 H 0.000005 -0.000001 -0.000039 0.001632 0.649689 0.002267 42 H -0.000000 0.000000 -0.000000 0.000006 0.002267 0.639290 43 H -0.000000 0.000000 -0.000000 0.000001 0.001366 0.005157 44 H 0.000280 -0.000010 -0.000002 0.000763 0.000947 -0.000134 45 H 0.000772 -0.000171 0.000049 -0.004718 -0.005583 -0.000224 46 H 0.000472 -0.000044 0.000299 -0.007218 -0.002662 -0.000164 47 H -0.000505 0.000039 -0.000064 0.002006 -0.000017 0.000062 48 H 0.000007 0.000001 -0.000025 0.001024 0.000321 -0.000336 43 44 45 46 47 48 1 S 0.000940 0.001909 -0.070903 -0.007757 0.013616 0.006656 2 F -0.021433 0.004708 -0.004539 -0.001326 0.000359 0.003049 3 F -0.001479 -0.000123 0.000030 0.000754 -0.000196 -0.001216 4 O 0.000144 0.007816 -0.005114 -0.022329 -0.001804 0.006482 5 N -0.001316 0.019584 -0.115771 -0.002367 -0.000392 0.001746 6 N 0.000148 -0.016566 0.052283 0.001965 0.000421 -0.001835 7 N 0.000202 -0.005509 0.004469 -0.000087 0.000073 0.000173 8 N -0.000099 0.014233 -0.038122 -0.008605 0.006158 0.005348 9 N -0.000000 -0.000000 -0.000006 0.000000 0.000000 -0.000000 10 C -0.000073 0.000629 -0.030400 -0.001456 0.000345 0.000991 11 C 0.000683 0.045663 0.011333 0.004809 -0.001259 -0.006424 12 C 0.003625 0.421089 0.212145 -0.004483 -0.026474 0.012483 13 C 0.008662 -0.127423 -0.022402 -0.004596 -0.020032 0.009769 14 C -0.002360 0.024361 0.060827 0.020830 -0.057374 -0.114647 15 C 0.004232 0.000704 -0.073376 0.290819 0.506721 0.478163 16 C -0.003020 -0.009563 0.180569 0.029087 0.006627 -0.063940 17 C 0.000011 -0.013201 0.070222 -0.002074 0.007491 -0.011108 18 C -0.000592 0.010235 -0.096539 -0.023999 -0.025825 0.004436 19 C 0.000000 0.000055 0.001533 0.000177 -0.000061 -0.000013 20 C -0.000012 -0.000686 0.003101 -0.002869 -0.003036 0.002225 21 C -0.000013 -0.000540 -0.001800 0.001992 -0.002440 0.000053 22 C -0.000001 -0.000140 -0.002044 0.000370 -0.000258 0.000083 23 C 0.000001 0.000041 0.003670 0.000882 -0.000287 -0.000108 24 C 0.000005 0.000546 0.005642 0.000355 0.001574 -0.001177 25 C 0.000016 0.001891 -0.012843 0.006211 0.002176 -0.001532 26 C -0.000792 -0.014672 -0.031901 0.034033 0.012390 0.008702 27 C 0.009089 -0.005298 0.010477 0.017829 -0.007512 0.025608 28 C -0.014811 -0.000075 0.004277 -0.005618 -0.008157 -0.001198 29 C -0.091311 0.009749 -0.000745 -0.001162 0.001169 0.008714 30 C 0.382482 0.031547 -0.010636 0.002070 0.003702 0.009602 31 C -0.005059 0.004099 -0.026114 -0.002988 0.007128 0.041279 32 H -0.000028 0.001604 -0.004439 -0.000114 0.000016 0.000037 33 H 0.000064 -0.020410 0.017126 0.000202 -0.000248 -0.000387 34 H 0.000114 -0.008869 0.027222 0.010934 0.002628 -0.006884 35 H -0.006940 -0.022452 0.022793 0.008710 -0.034759 -0.023183 36 H -0.000002 -0.000973 -0.001242 -0.000831 0.001648 -0.000433 37 H -0.000000 0.000280 0.000772 0.000472 -0.000505 0.000007 38 H 0.000000 -0.000010 -0.000171 -0.000044 0.000039 0.000001 39 H -0.000000 -0.000002 0.000049 0.000299 -0.000064 -0.000025 40 H 0.000001 0.000763 -0.004718 -0.007218 0.002006 0.001024 41 H 0.001366 0.000947 -0.005583 -0.002662 -0.000017 0.000321 42 H 0.005157 -0.000134 -0.000224 -0.000164 0.000062 -0.000336 43 H 0.666703 -0.002876 0.000708 0.000320 0.000209 -0.001300 44 H -0.002876 0.711645 -0.109972 -0.002872 0.001007 0.003400 45 H 0.000708 -0.109972 0.826388 0.010327 -0.005639 -0.007068 46 H 0.000320 -0.002872 0.010327 0.643254 -0.024966 -0.035478 47 H 0.000209 0.001007 -0.005639 -0.024966 0.589681 -0.004673 48 H -0.001300 0.003400 -0.007068 -0.035478 -0.004673 0.605619 Mulliken charges: 1 1 S -0.612273 2 F -0.323267 3 F -0.323274 4 O -0.490170 5 N 0.358108 6 N -0.344230 7 N -0.402433 8 N -0.141822 9 N -0.237393 10 C 0.293318 11 C 0.210578 12 C -0.338893 13 C -0.221500 14 C -0.096339 15 C -0.349817 16 C 1.007142 17 C 0.577122 18 C -0.252595 19 C -0.652047 20 C 0.589720 21 C -0.123816 22 C -0.216607 23 C 0.828905 24 C -0.367551 25 C 0.010549 26 C 0.312042 27 C -0.189024 28 C 0.005582 29 C 0.077323 30 C -0.218781 31 C 0.278659 32 H 0.021434 33 H 0.040091 34 H 0.472684 35 H 0.086077 36 H 0.024899 37 H 0.014741 38 H 0.062404 39 H 0.078805 40 H -0.018725 41 H 0.049199 42 H 0.067244 43 H 0.068633 44 H 0.043862 45 H 0.156349 46 H 0.079363 47 H 0.058729 48 H 0.046995 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.612273 2 F -0.323267 3 F -0.323274 4 O -0.017486 5 N 0.358108 6 N -0.344230 7 N -0.402433 8 N -0.141822 9 N -0.237393 10 C 0.314753 11 C 0.250668 12 C -0.138681 13 C -0.221500 14 C -0.010263 15 C -0.164730 16 C 1.007142 17 C 0.602021 18 C -0.252595 19 C -0.652047 20 C 0.589720 21 C -0.109075 22 C -0.154203 23 C 0.828905 24 C -0.288746 25 C -0.008176 26 C 0.312042 27 C -0.139826 28 C 0.005582 29 C 0.144568 30 C -0.150147 31 C 0.278659 Electronic spatial extent (au): = 99914.3954 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.0094 Y= 0.5374 Z= -2.8778 Tot= 10.4288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.1757 YY= -199.8571 ZZ= -233.3035 XY= -81.4644 XZ= -76.0279 YZ= -6.7474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2697 YY= 12.5884 ZZ= -20.8580 XY= -81.4644 XZ= -76.0279 YZ= -6.7474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.4029 YYY= -5179.9047 ZZZ= -3916.3067 XYY= -859.3703 XXY= -1708.4213 XXZ= -1217.7471 XZZ= -881.8653 YZZ= -1592.1914 YYZ= -1222.1946 XYZ= -464.3674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4194.4286 YYYY= -94914.2608 ZZZZ= -59243.5276 XXXY= -2169.2806 XXXZ= -2767.0475 YYYX= -10296.2773 YYYZ= -27520.8621 ZZZX= -11304.8690 ZZZY= -24366.4567 XXYY= -16439.2417 XXZZ= -10896.4466 YYZZ= -22183.1484 XXYZ= -8528.5588 YYXZ= -4195.1783 ZZXY= -4701.9042 N-N= 3.121520565833D+03 E-N=-1.045133795077D+04 KE= 1.790028936808D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\13-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S, 0,-2.972941,7.92822,6.66484\F,0,-2.016159,10.80451,2.820272\F,0,2.3447 3,9.41423,-0.075984\O,0,1.087827,8.427467,4.44285\N,0,1.127866,11.1839 2,5.09887\N,0,2.113237,10.90375,5.981226\N,0,2.7437,12.571492,4.596205 \N,0,-0.486052,7.382798,6.488524\N,0,3.760033,4.253303,12.002151\C,0,3 .054926,11.759032,5.639459\C,0,1.526704,12.17725,4.283543\C,0,-0.10570 9,10.428691,5.104394\C,0,-0.056822,9.192874,4.166628\C,0,-1.345883,8.3 30522,4.365781\C,0,-1.351014,7.105468,3.440796\C,0,-1.469449,7.876121, 5.79697\C,0,-2.189792,7.236977,8.030577\C,0,-0.87008,7.01998,7.764926\ C,0,2.981396,4.724896,11.288178\C,0,0.12426,6.439271,8.684713\C,0,-0.1 11583,6.383537,10.062088\C,0,0.818879,5.820927,10.917631\C,0,2.013439, 5.307983,10.404198\C,0,2.263996,5.367322,9.031244\C,0,1.324888,5.92911 3,8.183004\C,0,0.055934,9.654893,2.717217\C,0,1.166444,9.314376,1.9494 97\C,0,1.262912,9.758378,0.642228\C,0,0.289379,10.541631,0.04876\C,0,- 0.823599,10.889369,0.803619\C,0,-0.916902,10.443656,2.108419\H,0,3.998 567,11.804301,6.164316\H,0,0.904296,12.576086,3.495514\H,0,0.95351,8.0 14718,5.316068\H,0,-2.208344,8.957929,4.130497\H,0,-2.739655,7.013084, 8.931722\H,0,-1.023501,6.799298,10.475488\H,0,0.63054,5.783526,11.9842 3\H,0,3.191722,4.971163,8.635007\H,0,1.51446,5.971056,7.117714\H,0,1.9 5017,8.707152,2.381129\H,0,0.405455,10.868375,-0.977353\H,0,-1.62008,1 1.49998,0.395491\H,0,-0.926495,11.086838,4.818663\H,0,-0.258427,10.105 047,6.133486\H,0,-0.459436,6.501159,3.614696\H,0,-2.233424,6.489521,3. 626987\H,0,-1.363281,7.411819,2.393483\\Version=ES64L-G16RevA.03\HF=-1 795.2011699\RMSD=1.639e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 1 days 10 hours 35 minutes 20.6 seconds. Elapsed time: 0 days 8 hours 39 minutes 33.1 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 19:50:47 2024.