Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_chloroform_UV.com Output=isavuconazole_2113413_M06L_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-90151.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= 90153. 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 27-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chlo roform) ---------------------------------------------------------------------- 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=-53/1,2,3,8; 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_M06L_chloroform_UV ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18725 5.35428 7.778 F 0.0389 7.36399 1.07841 F 2.83655 10.16929 4.825 O 2.57446 5.93525 5.0548 H 1.62397 5.75822 5.0547 N 4.93524 6.17503 1.63926 N 4.7907 8.21863 2.63091 N 4.64271 7.22281 3.54788 N 1.77934 7.73408 8.78948 N 0.06637 9.10482 16.07521 C 4.96638 7.52966 1.51304 C 4.7194 6.02173 2.93395 C 4.28675 7.52972 4.91152 C 2.76899 7.33561 5.15976 C 1.97663 8.10013 4.05197 C 1.29423 7.38282 3.06769 C 0.69826 8.07047 2.01895 C 0.72175 9.46529 1.94384 C 1.42603 10.14596 2.91111 C 2.05271 9.4875 3.93298 C 2.38022 7.85402 6.48623 C 2.09578 7.13417 7.63015 C 1.81271 5.50936 9.42193 C 1.63116 6.84831 9.78994 C 1.29636 7.31224 11.13925 C 1.18998 6.41975 12.2162 C 0.8737 6.87503 13.48495 C 0.657 8.2447 13.70076 C 0.76225 9.14629 12.62987 C 1.07893 8.67991 11.36584 C 0.33244 8.71767 15.00508 H 5.13258 8.02933 0.56867 H 4.61569 5.0903 3.47123 H 1.26543 6.30002 3.06954 H 0.15484 9.95938 1.15677 H 2.32514 8.93171 6.59846 H 1.73111 4.63093 10.04758 H 1.35929 5.3578 12.06953 H 0.79407 6.17996 14.31358 H 0.59474 10.20453 12.799 H 1.16292 9.36872 10.53244 H 4.57394 8.56156 5.10574 H 4.82812 6.865 5.58979 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187246 5.354284 7.778000 2 9 0 0.038903 7.363994 1.078412 3 9 0 2.836551 10.169292 4.825004 4 8 0 2.574463 5.935246 5.054796 5 1 0 1.623973 5.758224 5.054699 6 7 0 4.935242 6.175028 1.639255 7 7 0 4.790698 8.218634 2.630913 8 7 0 4.642706 7.222812 3.547880 9 7 0 1.779344 7.734080 8.789483 10 7 0 0.066370 9.104822 16.075209 11 6 0 4.966384 7.529657 1.513043 12 6 0 4.719403 6.021727 2.933953 13 6 0 4.286750 7.529723 4.911515 14 6 0 2.768985 7.335608 5.159762 15 6 0 1.976632 8.100135 4.051969 16 6 0 1.294232 7.382819 3.067692 17 6 0 0.698257 8.070471 2.018953 18 6 0 0.721751 9.465288 1.943835 19 6 0 1.426030 10.145963 2.911110 20 6 0 2.052713 9.487498 3.932979 21 6 0 2.380224 7.854018 6.486233 22 6 0 2.095776 7.134166 7.630154 23 6 0 1.812706 5.509360 9.421926 24 6 0 1.631156 6.848305 9.789944 25 6 0 1.296357 7.312244 11.139247 26 6 0 1.189977 6.419749 12.216195 27 6 0 0.873703 6.875026 13.484952 28 6 0 0.656995 8.244695 13.700763 29 6 0 0.762250 9.146290 12.629868 30 6 0 1.078930 8.679909 11.365842 31 6 0 0.332437 8.717669 15.005079 32 1 0 5.132576 8.029335 0.568672 33 1 0 4.615693 5.090303 3.471231 34 1 0 1.265426 6.300022 3.069540 35 1 0 0.154839 9.959383 1.156771 36 1 0 2.325139 8.931705 6.598457 37 1 0 1.731108 4.630931 10.047580 38 1 0 1.359286 5.357800 12.069530 39 1 0 0.794070 6.179963 14.313585 40 1 0 0.594738 10.204535 12.799004 41 1 0 1.162923 9.368723 10.532438 42 1 0 4.573938 8.561560 5.105741 43 1 0 4.828118 6.865002 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317021 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811280 4.927678 4.248369 0.000000 5 H 2.810127 4.571849 4.580461 0.966834 0.000000 6 N 6.775640 5.069746 5.523373 4.158929 4.775300 7 N 6.440106 5.071511 3.526725 4.000096 4.685777 8 N 5.235895 5.226204 3.684425 2.864656 3.678080 9 N 2.617807 7.913704 4.771272 4.220889 4.228092 10 N 9.349242 15.097522 11.635038 11.738239 11.622284 11 C 7.190657 4.949386 4.740564 4.561518 5.181989 12 C 5.506550 5.210738 4.931886 3.017652 3.761474 13 C 4.166196 5.724015 3.012953 2.344102 3.201420 14 C 3.334552 4.910353 2.854189 1.417699 1.951981 15 C 4.633289 3.624740 2.370328 2.459636 2.571844 16 C 5.205711 2.352327 3.637489 2.771830 2.587708 17 C 6.539219 1.348508 4.105030 4.158807 3.926728 18 C 7.285980 2.372904 3.642682 5.056858 4.922784 19 C 6.872136 3.608636 2.377626 4.862553 4.887372 20 C 5.646746 4.088185 1.369289 3.761541 3.917851 21 C 2.820385 5.913242 2.885898 2.401755 2.648312 22 C 1.788353 6.870871 4.198762 2.880802 2.957834 23 C 1.693169 8.729277 6.625324 4.453479 4.378382 24 C 2.566954 8.870851 6.093649 4.913770 4.859102 25 C 3.990648 10.139244 7.099619 6.367906 6.288405 26 C 4.671973 11.236849 8.449851 7.310074 7.205067 27 C 6.050401 12.444204 9.470990 8.651202 8.536938 28 C 6.765742 12.668126 9.339895 9.152212 9.048315 29 C 6.320644 11.710506 8.140342 8.424763 8.342946 30 C 5.016050 10.423267 6.934699 7.042663 6.975947 31 C 8.184335 13.995380 10.583559 10.572450 10.461187 32 H 8.234396 5.162172 5.288432 5.572653 6.131287 33 H 4.951293 5.642895 5.549250 2.718129 3.450200 34 H 4.890171 2.569238 4.530048 2.405801 2.088769 35 H 8.317349 2.599159 4.548799 6.102693 5.916243 36 H 3.769387 6.177013 2.222228 3.379914 3.598028 37 H 2.425344 9.527810 7.692252 5.228803 5.119680 38 H 4.370670 11.250462 8.821333 7.142590 7.031234 39 H 6.733243 13.309471 10.493791 9.431588 9.305567 40 H 7.160412 12.072692 8.283215 9.061948 8.989064 41 H 4.975127 9.729387 6.001395 6.617082 6.576769 42 H 4.808730 6.182240 2.383722 3.301215 4.069839 43 H 3.747631 6.598340 3.933137 2.495922 3.431883 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969699 6.872484 5.994551 0.000000 10 N 15.514070 14.277734 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083143 7.946420 15.444998 12 C 1.321488 2.218855 1.351071 6.772247 14.277563 13 C 3.600476 2.435099 1.442359 4.622497 12.038298 14 C 4.293435 3.355911 2.474210 3.783258 11.383375 15 C 4.275582 3.154744 2.851623 4.755729 12.215433 16 C 4.093427 3.621414 3.386512 5.753052 13.178332 17 C 4.657136 4.140594 4.314490 6.864545 14.108419 18 C 5.354632 4.310748 4.793281 7.139922 14.151155 19 C 5.449817 3.887685 4.392868 6.363747 13.275020 20 C 4.954049 3.286633 3.461960 5.170574 12.309580 21 C 5.730647 4.561450 3.761803 2.383359 9.943183 22 C 6.698760 5.781962 4.812450 1.343157 8.906230 23 C 8.412093 7.894711 6.741605 2.313110 7.761650 24 C 8.820659 7.944321 6.940681 1.344425 6.858934 25 C 10.236435 9.242495 8.296680 2.435696 5.393508 26 C 11.223126 10.396096 9.365145 3.717146 4.833642 27 C 12.542194 11.617155 10.633520 4.858558 3.511867 28 C 12.964062 11.816504 10.954961 5.063701 2.593579 29 C 12.125833 10.819799 10.061820 4.216322 3.515159 30 C 10.758813 9.502051 8.714595 2.832454 4.835697 31 C 14.363011 13.162261 12.332089 6.457137 1.168699 32 H 2.150243 2.098941 3.125081 8.883303 16.348572 33 H 2.152876 3.243951 2.134057 6.581659 13.988315 34 H 3.940671 4.037451 3.533606 5.919323 13.358595 35 H 6.116076 5.166671 5.774701 8.114757 14.943155 36 H 6.245446 4.725342 4.194932 2.555933 9.743759 37 H 9.129657 8.788609 7.579007 3.348831 7.688912 38 H 11.056489 10.442531 9.320817 4.072083 5.635359 39 H 13.333716 12.514553 11.480415 5.822521 3.491084 40 H 12.633958 11.177654 10.529008 4.856202 3.496006 41 H 10.174418 8.770265 8.093076 2.467777 5.656358 42 H 4.224050 2.507859 2.055214 4.697279 11.871922 43 H 4.011765 3.254023 2.081297 4.504260 11.731797 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262016 3.237999 1.550135 0.000000 15 C 3.963610 3.618360 2.529987 1.561900 0.000000 16 C 3.990388 3.688123 3.518015 2.560055 1.396071 17 C 4.331897 4.604801 4.640755 3.833095 2.401724 18 C 4.684993 5.368395 5.026207 4.366794 2.807596 19 C 4.618848 5.277893 4.362345 3.841622 2.406270 20 C 4.263650 4.485628 3.127513 2.578502 1.394533 21 C 5.614807 4.631171 2.493942 1.476282 2.479738 22 C 6.768741 5.493200 3.513948 2.568390 3.708194 23 C 8.750869 7.127777 5.526895 4.734521 5.964514 24 C 8.949585 7.564728 5.596032 4.792776 5.883093 25 C 10.304376 8.983848 6.911902 6.158199 7.163313 26 C 11.403973 9.938576 8.011267 7.288711 8.372402 27 C 12.669064 11.262376 9.251018 8.550615 9.575934 28 C 12.946916 11.720450 9.536099 8.845091 9.739690 29 C 11.994667 10.928528 8.637613 7.944057 8.726369 30 C 10.654249 9.561157 7.298724 6.571062 7.391532 31 C 14.315023 13.123477 10.905404 10.236070 11.093031 32 H 1.081265 3.129817 4.452563 5.210175 4.700889 33 H 3.147687 1.080266 2.851910 3.361973 4.044872 34 H 4.199021 3.467822 3.746123 2.775276 2.170573 35 H 5.401987 6.284804 6.088845 5.453613 3.893315 36 H 5.899436 5.256335 2.942659 2.194167 2.701401 37 H 9.576427 7.840147 6.427555 5.681833 6.931306 38 H 11.365190 9.756534 8.032713 7.324198 8.496046 39 H 13.530845 12.038659 10.120256 9.435480 10.506487 40 H 12.395127 11.481636 9.110327 8.444887 9.102129 41 H 9.959818 9.032602 6.688422 5.964783 6.653414 42 H 3.758499 3.344933 1.088526 2.182598 2.840660 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397036 0.000000 19 C 2.770714 2.373450 1.376571 0.000000 20 C 2.398685 2.739710 2.393459 1.367671 0.000000 21 C 3.617711 4.778332 5.097068 4.352586 3.048709 22 C 4.639004 5.857927 6.297325 5.638161 4.382822 23 C 6.644919 7.912351 8.530029 8.002395 6.783194 24 C 6.751881 7.921634 8.320880 7.631185 6.437941 25 C 8.071864 9.171281 9.461573 8.703391 7.565322 26 C 9.199646 10.341683 10.724548 10.026216 8.875081 27 C 10.438103 11.529484 11.829198 11.081978 9.972726 28 C 10.686959 11.683182 11.820296 10.982843 9.944958 29 C 9.737969 10.665505 10.690870 9.792559 8.798727 30 C 8.401672 9.374469 9.461428 8.587915 7.539755 31 C 12.050232 13.007389 13.088415 12.227022 11.231357 32 H 4.625578 4.665640 4.838224 4.868841 4.788565 33 H 4.055931 5.131941 6.052786 6.003947 5.110519 34 H 1.083182 2.135393 3.403190 3.852552 3.394901 35 H 3.404191 2.146311 1.088572 2.174499 3.395870 36 H 3.991005 4.935618 4.951875 3.984890 2.736402 37 H 7.515490 8.795230 9.490021 9.024292 7.815243 38 H 9.227027 10.431186 10.945666 10.334777 9.150886 39 H 11.321092 12.439501 12.798801 12.089043 10.967267 40 H 10.156269 10.989743 10.881053 9.922949 9.013669 41 H 7.725509 8.624430 8.600469 7.665375 6.660232 42 H 4.037270 4.978989 5.064950 4.151634 2.930752 43 H 4.372352 5.591044 6.075913 5.432700 4.162376 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400418 0.000000 25 C 4.808204 3.603403 2.542872 1.465588 0.000000 26 C 6.025469 4.728915 3.004087 2.502997 1.402741 27 C 7.225656 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799931 29 C 6.483214 5.551943 4.962017 3.755117 2.423004 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746378 6.607272 5.690240 4.224810 32 H 6.528683 7.738734 9.785291 9.934115 11.268001 33 H 4.661081 5.274846 6.591139 7.205842 8.646010 34 H 3.915542 4.710040 6.424754 6.752644 8.133002 35 H 6.147200 7.324874 9.532262 9.294622 10.390391 36 H 1.084914 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690421 2.737157 2.165465 39 H 8.160011 6.875550 5.041394 4.648733 3.407459 40 H 6.968785 6.196555 5.910395 4.625244 3.407699 41 H 4.488644 3.779777 4.068186 2.668904 2.148285 42 H 2.686774 3.814630 5.964041 5.791111 6.979006 43 H 2.788180 3.420706 5.061200 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403841 0.000000 30 C 2.417386 2.791119 2.412322 1.384037 0.000000 31 C 3.713985 2.449304 1.424880 2.451547 3.715202 32 H 12.401599 13.649202 13.875483 12.877103 11.551371 33 H 9.485639 10.838004 11.413361 10.732226 9.365834 34 H 9.147750 10.438625 10.824733 9.987707 8.632918 35 H 11.658104 12.728475 12.670598 11.517900 10.330350 36 H 6.257595 7.332149 7.327854 6.234307 4.934004 37 H 2.862793 4.193642 5.249643 5.291065 4.307827 38 H 1.085316 2.131006 3.389439 3.875963 3.407372 39 H 2.147856 1.084475 2.158115 3.411013 3.875573 40 H 3.875381 3.410862 2.158244 1.084689 2.147762 41 H 3.395912 3.875501 3.399660 2.146911 1.084473 42 H 8.160705 9.313824 9.450780 8.454783 7.170631 43 H 7.572554 8.830124 9.224409 8.443830 7.121312 31 32 33 34 35 31 C 0.000000 32 H 15.229084 0.000000 33 H 12.827070 4.162923 0.000000 34 H 12.213623 4.919320 3.584559 0.000000 35 H 13.905000 5.371109 6.997420 4.275864 0.000000 36 H 8.642220 6.712249 5.457339 4.527914 5.947964 37 H 6.575295 10.628680 7.195847 7.189977 10.484441 38 H 4.578273 12.395344 9.198178 9.049664 11.904351 39 H 2.670435 14.531533 11.547675 11.254561 13.703809 40 H 2.673264 13.225146 11.372370 10.505118 11.653120 41 H 4.595443 10.808734 8.949142 8.069838 9.448187 42 H 10.770868 4.602210 3.837055 4.495211 6.089065 43 H 10.596755 5.163331 2.771817 4.400413 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333034 4.634257 2.455851 0.000000 40 H 6.562101 6.318760 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959971 2.481680 42 H 2.724391 6.924832 8.312185 10.234442 8.815877 43 H 3.399055 5.869791 7.502766 9.635738 9.002598 41 42 43 41 H 0.000000 42 H 6.460308 0.000000 43 H 6.643196 1.782476 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): 0.3453460 0.0570128 0.0542849 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 2809.6029089310 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= 1.01D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.63D-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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2335 1470. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2450 2010. EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 7 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.118D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.275D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.589D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.187D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 18 forward-backward iterations EnCoef did 33 forward-backward iterations Error on total polarization charges = 0.01467 SCF Done: E(RM06L) = -1754.97659760 A.U. after 38 cycles NFock= 38 Conv=0.79D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -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 0.15295456D+03 **** Warning!!: The smallest alpha delta epsilon is 0.10536458D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2335 1470. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2450 2010. 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 3 was old state 4 New state 4 was old state 3 New state 5 was old state 6 New state 6 was old state 7 New state 7 was old state 5 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 1 was old state 2 New state 2 was old state 1 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 99 NMult 90 NNew 9 Iteration 5 Dimension 109 NMult 99 NNew 10 Iteration 6 Dimension 118 NMult 109 NNew 9 Iteration 7 Dimension 126 NMult 118 NNew 8 Iteration 8 Dimension 133 NMult 126 NNew 7 Iteration 9 Dimension 139 NMult 133 NNew 6 Iteration 10 Dimension 145 NMult 139 NNew 6 Iteration 11 Dimension 149 NMult 145 NNew 4 Iteration 12 Dimension 153 NMult 149 NNew 4 Iteration 13 Dimension 157 NMult 153 NNew 4 Iteration 14 Dimension 158 NMult 157 NNew 1 *********************************************************************** 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 0.2529 -1.3185 2.7324 9.2685 0.2464 2 0.1027 -0.3376 0.9510 1.0289 0.0321 3 -0.2681 0.1742 -0.5883 0.4483 0.0212 4 -0.4650 -0.0202 1.6421 2.9132 0.1467 5 0.1321 -0.2982 -0.2728 0.1808 0.0098 6 0.0594 0.2431 -0.0002 0.0626 0.0035 7 0.1118 -0.1069 -0.0912 0.0323 0.0018 8 -0.1159 -0.0191 0.4666 0.2315 0.0142 9 -0.3438 -0.1079 0.8255 0.8113 0.0561 10 0.1538 -0.0194 -0.1276 0.0403 0.0029 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0096 0.0499 -0.1038 0.0134 0.2232 2 -0.0040 0.0151 -0.0427 0.0021 0.0295 3 0.0191 -0.0118 0.0392 0.0020 0.0193 4 0.0334 0.0017 -0.1186 0.0152 0.1339 5 -0.0105 0.0230 0.0213 0.0011 0.0090 6 -0.0048 -0.0192 0.0003 0.0004 0.0031 7 -0.0094 0.0087 0.0074 0.0002 0.0017 8 0.0103 0.0016 -0.0416 0.0018 0.0133 9 0.0341 0.0108 -0.0819 0.0080 0.0513 10 -0.0151 0.0020 0.0135 0.0004 0.0025 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -2.0178 0.5280 0.3709 2 -0.6653 0.1226 0.1778 3 0.8347 -0.0548 -0.2514 4 -1.5198 0.9847 -0.4184 5 -0.4047 -0.1868 0.1772 6 0.3456 -0.0328 0.0196 7 0.0711 -0.1619 0.2174 8 -0.6540 0.2861 -0.1427 9 -1.3176 0.7086 -0.3574 10 0.1211 -0.3220 0.7300 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0759 1.6015 -2.5537 0.0134 -0.3255 -1.1142 2 -0.0394 0.4481 -1.0017 0.0194 -0.1338 -0.4974 3 0.1675 -0.3349 1.0512 0.2795 0.1941 0.4624 4 0.3403 -0.0180 -3.6959 0.4768 0.0386 -1.7139 5 -0.0012 0.6367 1.4885 -0.1159 -0.2289 0.7256 6 -0.0387 -0.4084 0.0426 -0.1596 -0.0175 -0.3469 7 -0.1169 0.2284 0.0289 -0.0817 0.0171 0.1632 8 0.0750 0.0349 -1.6098 0.1490 0.0609 -0.5365 9 0.4568 0.2785 -1.7785 0.4849 -0.1164 -0.9712 10 -0.1419 0.0796 0.2511 -0.2399 -0.0791 0.1356 <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 24.3482 -62.4199 166.5851 42.8378 88.30 2 -34.4409 -16.0231 3.8077 -15.5521 95.56 3 20.1257 19.9277 27.4067 22.4867 80.16 4 -24.9445 -8.7983 38.4161 1.5578 89.88 5 9.9291 12.6097 9.8110 10.7833 76.47 6 1.0472 0.2882 -10.0609 -2.9085 98.58 7 -2.3181 0.0486 -1.6547 -1.3081 96.49 8 0.3505 -0.6475 -2.5897 -0.9622 90.69 9 -5.2182 -30.6783 -18.4181 -18.1048 93.33 10 20.0127 30.0411 -1.8608 16.0643 63.27 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) 1 360.8911 492.2843 -716.7519 45.4745 2 48.3393 29.2718 -119.5725 -13.9872 3 158.2473 6.7471 -104.6082 20.1287 4 -499.7235 14.0533 485.9153 0.0817 5 37.8064 -39.3772 34.1850 10.8714 6 -14.5098 5.6406 0.0023 -2.9556 7 -5.6239 -12.2361 14.0260 -1.2780 8 -53.6015 3.8721 47.0992 -0.8767 9 -320.3381 54.0461 208.6581 -19.2113 10 -13.1732 -4.4111 65.8558 16.0905 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0024 -0.0658 -0.2835 0.3518 0.2345 2 -0.0004 -0.0051 -0.0406 0.0462 0.0308 3 -0.0051 -0.0020 -0.0231 0.0303 0.0202 4 -0.0155 -0.0000 -0.1947 0.2103 0.1402 5 -0.0014 -0.0069 -0.0058 0.0141 0.0094 6 -0.0003 -0.0047 -0.0000 0.0050 0.0033 7 -0.0010 -0.0009 -0.0007 0.0026 0.0018 8 -0.0012 -0.0000 -0.0194 0.0206 0.0138 9 -0.0117 -0.0012 -0.0676 0.0805 0.0536 10 -0.0023 -0.0000 -0.0017 0.0041 0.0027 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0850 eV 1142.69 nm f=0.2464 =0.000 107 ->109 -0.13296 108 ->109 0.84807 108 <-109 -0.49356 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.93672383 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 1.2720 eV 974.69 nm f=0.0321 =0.000 107 ->109 0.69419 108 ->109 0.16863 108 <-109 -0.10660 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9260 eV 643.76 nm f=0.0212 =0.000 105 ->109 0.53106 106 ->109 -0.46465 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.0561 eV 603.01 nm f=0.1467 =0.000 104 ->109 0.29320 105 ->109 0.41257 106 ->109 0.45719 108 ->110 0.16805 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.2070 eV 561.77 nm f=0.0098 =0.000 104 ->109 0.53328 108 ->110 -0.43448 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.2648 eV 547.44 nm f=0.0035 =0.000 103 ->109 0.10292 104 ->109 0.34083 105 ->109 -0.17934 106 ->109 -0.23163 108 ->110 0.52240 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.2905 eV 541.29 nm f=0.0018 =0.000 103 ->109 0.69836 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.5044 eV 495.06 nm f=0.0142 =0.000 102 ->109 0.70410 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 2.8241 eV 439.02 nm f=0.0561 =0.000 101 ->109 0.70327 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 2.9511 eV 420.13 nm f=0.0029 =0.000 100 ->109 0.70603 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60666 -24.52374 -24.51882 -19.01449 -14.27394 Alpha occ. eigenvalues -- -14.21026 -14.20909 -14.18779 -14.17873 -10.17152 Alpha occ. eigenvalues -- -10.15230 -10.14502 -10.13817 -10.13431 -10.12674 Alpha occ. eigenvalues -- -10.12326 -10.12305 -10.11516 -10.11164 -10.10612 Alpha occ. eigenvalues -- -10.10317 -10.10298 -10.09393 -10.09223 -10.09121 Alpha occ. eigenvalues -- -10.08874 -10.08330 -10.07197 -10.06709 -10.05091 Alpha occ. eigenvalues -- -7.96275 -5.87367 -5.86961 -5.86664 -1.21351 Alpha occ. eigenvalues -- -1.20459 -1.05778 -1.04786 -0.96593 -0.88704 Alpha occ. eigenvalues -- -0.88578 -0.86024 -0.84534 -0.82355 -0.80733 Alpha occ. eigenvalues -- -0.80397 -0.78191 -0.75063 -0.74855 -0.72386 Alpha occ. eigenvalues -- -0.71753 -0.69250 -0.64699 -0.63456 -0.60922 Alpha occ. eigenvalues -- -0.60416 -0.59159 -0.58660 -0.57545 -0.56607 Alpha occ. eigenvalues -- -0.55271 -0.54176 -0.52376 -0.51802 -0.51018 Alpha occ. eigenvalues -- -0.50138 -0.48821 -0.47656 -0.47166 -0.46724 Alpha occ. eigenvalues -- -0.45452 -0.44261 -0.43561 -0.43453 -0.42868 Alpha occ. eigenvalues -- -0.42717 -0.41826 -0.41647 -0.40980 -0.40617 Alpha occ. eigenvalues -- -0.40003 -0.39854 -0.39499 -0.39046 -0.38814 Alpha occ. eigenvalues -- -0.37997 -0.36417 -0.36181 -0.35033 -0.34886 Alpha occ. eigenvalues -- -0.34507 -0.34337 -0.33636 -0.32859 -0.32029 Alpha occ. eigenvalues -- -0.31312 -0.30652 -0.30262 -0.29347 -0.28366 Alpha occ. eigenvalues -- -0.27963 -0.26878 -0.26153 -0.25591 -0.24820 Alpha occ. eigenvalues -- -0.24642 -0.22325 -0.18805 Alpha virt. eigenvalues -- -0.17752 -0.10885 -0.06618 -0.05302 -0.04163 Alpha virt. eigenvalues -- -0.03648 -0.02974 -0.02907 -0.01363 -0.01257 Alpha virt. eigenvalues -- -0.01219 -0.00689 0.00056 0.00200 0.00581 Alpha virt. eigenvalues -- 0.00969 0.01217 0.01786 0.02027 0.02372 Alpha virt. eigenvalues -- 0.02668 0.02974 0.03499 0.03695 0.04069 Alpha virt. eigenvalues -- 0.04168 0.04481 0.05016 0.05216 0.05485 Alpha virt. eigenvalues -- 0.05524 0.06094 0.06547 0.06837 0.07104 Alpha virt. eigenvalues -- 0.07221 0.07414 0.07764 0.07952 0.08179 Alpha virt. eigenvalues -- 0.08626 0.08822 0.09028 0.09181 0.09649 Alpha virt. eigenvalues -- 0.09802 0.09994 0.10191 0.10277 0.10899 Alpha virt. eigenvalues -- 0.11100 0.11465 0.11646 0.11767 0.11856 Alpha virt. eigenvalues -- 0.12010 0.12241 0.12335 0.12558 0.12661 Alpha virt. eigenvalues -- 0.12857 0.12919 0.13174 0.13348 0.13474 Alpha virt. eigenvalues -- 0.13680 0.13744 0.14208 0.14265 0.14397 Alpha virt. eigenvalues -- 0.14814 0.15037 0.15104 0.15450 0.15592 Alpha virt. eigenvalues -- 0.15897 0.16121 0.16292 0.16771 0.16816 Alpha virt. eigenvalues -- 0.16996 0.17230 0.17447 0.17671 0.18042 Alpha virt. eigenvalues -- 0.18151 0.18499 0.18704 0.18997 0.19132 Alpha virt. eigenvalues -- 0.19503 0.19663 0.19820 0.19964 0.20215 Alpha virt. eigenvalues -- 0.20715 0.20878 0.21165 0.21334 0.21519 Alpha virt. eigenvalues -- 0.21954 0.22235 0.22379 0.22602 0.22835 Alpha virt. eigenvalues -- 0.22981 0.23333 0.23397 0.23597 0.23895 Alpha virt. eigenvalues -- 0.24267 0.24394 0.24600 0.24701 0.24917 Alpha virt. eigenvalues -- 0.25102 0.25148 0.25440 0.25707 0.26151 Alpha virt. eigenvalues -- 0.26323 0.26458 0.26642 0.27049 0.27175 Alpha virt. eigenvalues -- 0.27307 0.27393 0.27480 0.27644 0.27940 Alpha virt. eigenvalues -- 0.28585 0.28760 0.28873 0.29271 0.29308 Alpha virt. eigenvalues -- 0.29692 0.29708 0.30282 0.30427 0.30661 Alpha virt. eigenvalues -- 0.30967 0.31296 0.31576 0.31744 0.32397 Alpha virt. eigenvalues -- 0.32618 0.32724 0.33062 0.33776 0.34098 Alpha virt. eigenvalues -- 0.34257 0.34364 0.34618 0.34889 0.35428 Alpha virt. eigenvalues -- 0.35600 0.35864 0.36118 0.36506 0.36744 Alpha virt. eigenvalues -- 0.37121 0.37203 0.37394 0.38296 0.38778 Alpha virt. eigenvalues -- 0.38935 0.39136 0.39441 0.39771 0.40265 Alpha virt. eigenvalues -- 0.40441 0.40831 0.41152 0.41386 0.41706 Alpha virt. eigenvalues -- 0.42083 0.42406 0.43085 0.43225 0.43475 Alpha virt. eigenvalues -- 0.43760 0.44114 0.44392 0.44626 0.44926 Alpha virt. eigenvalues -- 0.45449 0.45820 0.46210 0.46676 0.46892 Alpha virt. eigenvalues -- 0.47129 0.47323 0.47876 0.48400 0.48696 Alpha virt. eigenvalues -- 0.49108 0.49429 0.49793 0.50053 0.50147 Alpha virt. eigenvalues -- 0.50657 0.50896 0.51366 0.51553 0.52139 Alpha virt. eigenvalues -- 0.52225 0.53084 0.53238 0.53672 0.54444 Alpha virt. eigenvalues -- 0.55051 0.55348 0.55675 0.55864 0.56005 Alpha virt. eigenvalues -- 0.56251 0.56760 0.57106 0.57280 0.57517 Alpha virt. eigenvalues -- 0.57824 0.58071 0.58219 0.58829 0.59271 Alpha virt. eigenvalues -- 0.59691 0.59861 0.60338 0.60671 0.61170 Alpha virt. eigenvalues -- 0.61495 0.62081 0.62374 0.62762 0.62956 Alpha virt. eigenvalues -- 0.63585 0.63705 0.63861 0.64579 0.65248 Alpha virt. eigenvalues -- 0.65375 0.65738 0.66265 0.66313 0.66715 Alpha virt. eigenvalues -- 0.66872 0.67163 0.67533 0.67779 0.67884 Alpha virt. eigenvalues -- 0.68661 0.69130 0.69406 0.69907 0.70378 Alpha virt. eigenvalues -- 0.70544 0.71100 0.71307 0.71503 0.71751 Alpha virt. eigenvalues -- 0.72208 0.72406 0.72729 0.73272 0.73611 Alpha virt. eigenvalues -- 0.73794 0.73903 0.74314 0.74337 0.75162 Alpha virt. eigenvalues -- 0.75597 0.75941 0.76062 0.76484 0.76844 Alpha virt. eigenvalues -- 0.77092 0.77572 0.77700 0.78263 0.78595 Alpha virt. eigenvalues -- 0.79319 0.79467 0.79977 0.80071 0.80748 Alpha virt. eigenvalues -- 0.81298 0.81483 0.81816 0.81950 0.82219 Alpha virt. eigenvalues -- 0.82701 0.83422 0.83895 0.84057 0.84467 Alpha virt. eigenvalues -- 0.85182 0.85427 0.85752 0.86026 0.86292 Alpha virt. eigenvalues -- 0.86824 0.87074 0.87278 0.87476 0.87768 Alpha virt. eigenvalues -- 0.87939 0.88544 0.89050 0.89294 0.89636 Alpha virt. eigenvalues -- 0.90082 0.90197 0.90653 0.90958 0.91147 Alpha virt. eigenvalues -- 0.91738 0.91846 0.92631 0.93028 0.93167 Alpha virt. eigenvalues -- 0.93603 0.93954 0.94300 0.94595 0.95109 Alpha virt. eigenvalues -- 0.95417 0.95614 0.95866 0.96270 0.96449 Alpha virt. eigenvalues -- 0.97520 0.97999 0.98703 0.99235 0.99339 Alpha virt. eigenvalues -- 0.99866 1.00249 1.00387 1.01062 1.01681 Alpha virt. eigenvalues -- 1.02331 1.02816 1.03106 1.03684 1.03994 Alpha virt. eigenvalues -- 1.04302 1.05024 1.05515 1.05575 1.06519 Alpha virt. eigenvalues -- 1.07158 1.07634 1.08274 1.08701 1.09520 Alpha virt. eigenvalues -- 1.09797 1.10567 1.11056 1.11634 1.12041 Alpha virt. eigenvalues -- 1.12564 1.13212 1.13976 1.14079 1.15321 Alpha virt. eigenvalues -- 1.16023 1.16116 1.16417 1.17171 1.17460 Alpha virt. eigenvalues -- 1.18044 1.18961 1.19161 1.19716 1.20622 Alpha virt. eigenvalues -- 1.21028 1.21857 1.22228 1.22831 1.23407 Alpha virt. eigenvalues -- 1.23774 1.24672 1.25336 1.25858 1.26943 Alpha virt. eigenvalues -- 1.27556 1.27982 1.28368 1.28875 1.29648 Alpha virt. eigenvalues -- 1.29850 1.31195 1.31655 1.32066 1.32673 Alpha virt. eigenvalues -- 1.33052 1.33119 1.33583 1.34786 1.35858 Alpha virt. eigenvalues -- 1.36103 1.36876 1.38425 1.39259 1.40467 Alpha virt. eigenvalues -- 1.40968 1.41320 1.42165 1.42658 1.42991 Alpha virt. eigenvalues -- 1.43251 1.43802 1.44169 1.44378 1.44851 Alpha virt. eigenvalues -- 1.45115 1.45996 1.46610 1.47170 1.48060 Alpha virt. eigenvalues -- 1.48354 1.49359 1.49810 1.51055 1.51384 Alpha virt. eigenvalues -- 1.52004 1.52773 1.53711 1.54221 1.54531 Alpha virt. eigenvalues -- 1.54751 1.55737 1.56589 1.57293 1.58038 Alpha virt. eigenvalues -- 1.59114 1.59376 1.59786 1.60584 1.62101 Alpha virt. eigenvalues -- 1.62962 1.64031 1.64253 1.65188 1.66579 Alpha virt. eigenvalues -- 1.67928 1.68379 1.69576 1.70127 1.71048 Alpha virt. eigenvalues -- 1.71896 1.72958 1.73502 1.74603 1.75071 Alpha virt. eigenvalues -- 1.75950 1.76761 1.78496 1.79001 1.79574 Alpha virt. eigenvalues -- 1.79780 1.80869 1.81169 1.82711 1.83033 Alpha virt. eigenvalues -- 1.83786 1.83885 1.85769 1.86204 1.88116 Alpha virt. eigenvalues -- 1.88569 1.89192 1.89318 1.90788 1.91495 Alpha virt. eigenvalues -- 1.93085 1.93524 1.97392 1.97891 1.98312 Alpha virt. eigenvalues -- 1.99025 1.99312 2.01126 2.02609 2.02862 Alpha virt. eigenvalues -- 2.03601 2.05236 2.06484 2.06996 2.07413 Alpha virt. eigenvalues -- 2.07792 2.08688 2.09123 2.10471 2.11006 Alpha virt. eigenvalues -- 2.11583 2.11898 2.13718 2.14206 2.14932 Alpha virt. eigenvalues -- 2.15746 2.16849 2.17333 2.17933 2.19034 Alpha virt. eigenvalues -- 2.21107 2.23990 2.25870 2.26456 2.27770 Alpha virt. eigenvalues -- 2.28412 2.30295 2.32151 2.33246 2.34515 Alpha virt. eigenvalues -- 2.35305 2.36211 2.37566 2.39451 2.40488 Alpha virt. eigenvalues -- 2.42185 2.44312 2.46233 2.47713 2.48300 Alpha virt. eigenvalues -- 2.48910 2.50836 2.51274 2.52054 2.54194 Alpha virt. eigenvalues -- 2.54578 2.56861 2.57010 2.58974 2.59787 Alpha virt. eigenvalues -- 2.60552 2.61835 2.63377 2.65994 2.67241 Alpha virt. eigenvalues -- 2.67866 2.69397 2.71167 2.72572 2.74942 Alpha virt. eigenvalues -- 2.76538 2.77224 2.78310 2.79217 2.80559 Alpha virt. eigenvalues -- 2.81695 2.82422 2.84525 2.85696 2.86441 Alpha virt. eigenvalues -- 2.86711 2.87191 2.88222 2.90005 2.90542 Alpha virt. eigenvalues -- 2.90906 2.91610 2.93507 2.93783 2.94042 Alpha virt. eigenvalues -- 2.94939 2.95760 2.96153 2.96329 2.98219 Alpha virt. eigenvalues -- 2.98459 2.99314 2.99870 3.00890 3.01266 Alpha virt. eigenvalues -- 3.02206 3.03287 3.04955 3.06106 3.07514 Alpha virt. eigenvalues -- 3.08818 3.09510 3.09813 3.11517 3.11773 Alpha virt. eigenvalues -- 3.12315 3.14848 3.15524 3.16516 3.17119 Alpha virt. eigenvalues -- 3.17467 3.19977 3.21381 3.21802 3.23294 Alpha virt. eigenvalues -- 3.24365 3.24722 3.25836 3.26451 3.26671 Alpha virt. eigenvalues -- 3.28087 3.29072 3.30974 3.31609 3.32164 Alpha virt. eigenvalues -- 3.32362 3.34726 3.34825 3.35466 3.36098 Alpha virt. eigenvalues -- 3.37276 3.38288 3.39152 3.39689 3.41122 Alpha virt. eigenvalues -- 3.42545 3.42881 3.43546 3.44245 3.44604 Alpha virt. eigenvalues -- 3.44920 3.45747 3.45803 3.46148 3.46810 Alpha virt. eigenvalues -- 3.47742 3.47927 3.48442 3.48779 3.49395 Alpha virt. eigenvalues -- 3.50598 3.50907 3.51646 3.51892 3.52237 Alpha virt. eigenvalues -- 3.52606 3.53325 3.54505 3.55189 3.55976 Alpha virt. eigenvalues -- 3.56696 3.57690 3.58028 3.58377 3.58915 Alpha virt. eigenvalues -- 3.59725 3.60234 3.61024 3.62007 3.62706 Alpha virt. eigenvalues -- 3.62926 3.63142 3.63692 3.64047 3.65081 Alpha virt. eigenvalues -- 3.65770 3.66429 3.67140 3.67953 3.68476 Alpha virt. eigenvalues -- 3.68899 3.69261 3.69426 3.70225 3.70870 Alpha virt. eigenvalues -- 3.71750 3.72179 3.72890 3.74563 3.75203 Alpha virt. eigenvalues -- 3.75530 3.76087 3.76567 3.77733 3.78059 Alpha virt. eigenvalues -- 3.79576 3.80402 3.80853 3.81757 3.82252 Alpha virt. eigenvalues -- 3.83634 3.84955 3.85646 3.86151 3.87524 Alpha virt. eigenvalues -- 3.88600 3.89483 3.90910 3.91117 3.91773 Alpha virt. eigenvalues -- 3.92468 3.93326 3.95342 3.95794 3.97511 Alpha virt. eigenvalues -- 3.97527 3.98433 3.99909 4.00064 4.02454 Alpha virt. eigenvalues -- 4.04367 4.04966 4.05454 4.06336 4.07796 Alpha virt. eigenvalues -- 4.08651 4.09218 4.11495 4.12172 4.13125 Alpha virt. eigenvalues -- 4.13258 4.14200 4.15255 4.16829 4.17594 Alpha virt. eigenvalues -- 4.18746 4.20005 4.21135 4.21782 4.24229 Alpha virt. eigenvalues -- 4.24887 4.26309 4.27483 4.29371 4.31381 Alpha virt. eigenvalues -- 4.37026 4.40069 4.47128 4.50243 4.53532 Alpha virt. eigenvalues -- 4.57646 4.59481 4.61415 4.64599 4.69490 Alpha virt. eigenvalues -- 4.71868 4.74100 4.76626 4.80414 4.86035 Alpha virt. eigenvalues -- 4.87060 4.88276 4.89814 4.91159 4.94244 Alpha virt. eigenvalues -- 4.95454 5.04883 5.06708 5.09074 5.09886 Alpha virt. eigenvalues -- 5.12598 5.13081 5.13866 5.16514 5.18991 Alpha virt. eigenvalues -- 5.19721 5.21767 5.23180 5.27044 5.27388 Alpha virt. eigenvalues -- 5.27666 5.31320 5.36931 5.37906 5.38095 Alpha virt. eigenvalues -- 5.41074 5.42915 5.47250 5.51854 5.57528 Alpha virt. eigenvalues -- 5.62260 5.66603 5.69021 5.70273 5.74226 Alpha virt. eigenvalues -- 5.82168 5.86469 5.97395 6.03171 6.48575 Alpha virt. eigenvalues -- 6.57425 6.61829 6.71679 6.90089 6.94374 Alpha virt. eigenvalues -- 7.08614 7.18428 7.29158 7.36014 7.58699 Alpha virt. eigenvalues -- 8.19309 8.24025 8.24739 8.25536 8.26273 Alpha virt. eigenvalues -- 8.29196 8.33567 8.34381 8.35672 8.42527 Alpha virt. eigenvalues -- 8.42787 8.43463 8.44483 8.47601 8.51007 Alpha virt. eigenvalues -- 8.51843 8.51926 8.53362 8.55134 8.57857 Alpha virt. eigenvalues -- 8.58702 8.60880 8.64298 8.65896 8.66291 Alpha virt. eigenvalues -- 8.66399 8.69145 8.70587 8.74537 8.75091 Alpha virt. eigenvalues -- 8.76392 8.77782 8.78364 8.79826 8.80516 Alpha virt. eigenvalues -- 8.84187 8.87217 8.91185 8.96132 9.07752 Alpha virt. eigenvalues -- 9.25031 9.31781 9.36369 9.37494 9.43911 Alpha virt. eigenvalues -- 9.46561 9.69517 9.77118 9.96333 9.99106 Alpha virt. eigenvalues -- 17.45225 17.87546 17.97816 23.81451 23.82245 Alpha virt. eigenvalues -- 23.95501 24.03379 24.07082 24.09938 24.15202 Alpha virt. eigenvalues -- 24.15645 24.17450 24.17881 24.18642 24.20986 Alpha virt. eigenvalues -- 24.21969 24.24195 24.27935 24.30012 24.32049 Alpha virt. eigenvalues -- 24.32160 24.34596 24.37702 24.38391 35.80248 Alpha virt. eigenvalues -- 35.81307 35.92116 35.92950 36.05638 50.36719 Alpha virt. eigenvalues -- 67.22437 67.25913 190.04479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 21.042600 0.000218 -0.002629 -0.163060 -0.018869 0.001603 2 F 0.000218 9.358465 0.000173 0.000914 -0.000944 0.000026 3 F -0.002629 0.000173 9.310512 -0.003753 0.000288 0.000074 4 O -0.163060 0.000914 -0.003753 8.459668 0.067059 -0.000945 5 H -0.018869 -0.000944 0.000288 0.067059 0.677664 0.000051 6 N 0.001603 0.000026 0.000074 -0.000945 0.000051 6.791085 7 N -0.001176 -0.000462 -0.007254 0.007581 0.004774 0.026086 8 N 0.020430 0.001201 -0.010589 0.033851 -0.046161 -0.027840 9 N -0.019333 -0.000009 -0.001980 0.007882 0.006153 -0.000010 10 N 0.000029 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.001880 -0.004119 -0.000291 0.001662 -0.004601 0.321834 12 C -0.020166 -0.002397 0.001399 -0.002895 0.027076 0.333872 13 C -0.169473 -0.000126 0.039411 -0.053429 -0.060231 -0.039152 14 C -1.253956 0.010867 -0.184634 0.443922 -0.343638 0.049968 15 C -0.266035 -0.050785 -0.300750 -0.178340 0.311034 -0.031534 16 C -0.132289 -0.153601 0.000235 0.019995 -0.082917 0.009808 17 C -0.033556 0.534183 -0.020760 0.129518 -0.134877 0.004209 18 C -0.015819 -0.303257 0.061090 0.017370 0.082124 -0.004411 19 C 0.053497 0.058078 -0.068067 -0.003939 -0.055774 0.005088 20 C 0.217086 -0.086754 0.430150 -0.037711 0.208392 0.027020 21 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8.506593 0.881716 -2.468987 -0.132794 -0.086853 0.326931 26 C 0.881716 10.077743 -0.803563 1.013001 -1.412650 0.302466 27 C -2.468987 -0.803563 10.869552 -0.724693 -1.660376 -0.592104 28 C -0.132794 1.013001 -0.724693 13.037328 -1.039344 0.897808 29 C -0.086853 -1.412650 -1.660376 -1.039344 10.707096 -1.861868 30 C 0.326931 0.302466 -0.592104 0.897808 -1.861868 9.398855 31 C -1.504130 -1.190552 1.743052 -7.320147 -0.330834 0.110939 32 H 0.000003 0.000002 0.000000 -0.000000 -0.000000 -0.000003 33 H -0.000162 -0.000012 -0.000002 -0.000003 -0.000000 -0.000090 34 H 0.000335 -0.000558 -0.000037 -0.000001 0.000010 0.000791 35 H 0.000010 0.000001 -0.000000 0.000001 -0.000000 0.000004 36 H 0.045099 0.027427 0.003148 0.006045 -0.032127 0.012102 37 H -0.100047 -0.052603 -0.007246 -0.007273 0.060182 -0.093573 38 H -0.045942 0.532681 0.141025 0.093033 -0.176649 0.112255 39 H 0.098967 -0.018831 0.174713 -0.020525 0.123322 -0.055128 40 H 0.036563 0.004554 0.051369 0.006858 0.266496 -0.044596 41 H -0.004590 -0.015410 -0.030994 -0.010648 0.051867 0.395717 42 H -0.001649 -0.000639 -0.000393 0.000092 0.000444 0.002859 43 H -0.000356 0.003170 0.000997 -0.000256 -0.000173 -0.006174 31 32 33 34 35 36 1 S -0.018165 0.000123 -0.000992 0.036646 -0.000197 0.082690 2 F -0.000000 0.000281 0.000006 -0.020874 -0.018212 -0.000101 3 F -0.000000 0.000139 0.000072 -0.001070 -0.002658 0.031770 4 O 0.000003 -0.000143 -0.000136 0.000989 -0.000283 -0.000338 5 H 0.000016 -0.000611 -0.010089 -0.029999 0.002143 0.008511 6 N 0.000000 0.000141 0.012838 -0.000467 0.000245 -0.000378 7 N 0.000000 -0.025314 -0.009272 -0.003844 0.001962 -0.006904 8 N 0.000000 0.018321 0.003548 0.034412 -0.002345 -0.008377 9 N -0.002013 -0.000005 -0.000013 -0.000491 0.000085 -0.042815 10 N 0.038434 -0.000000 -0.000000 0.000000 -0.000000 0.000001 11 C -0.000000 0.332449 -0.027579 0.000773 -0.002521 -0.002286 12 C 0.000000 -0.020132 0.327695 0.004770 0.001207 -0.000325 13 C 0.000016 0.020321 0.037087 -0.053708 -0.004836 0.111036 14 C -0.000025 -0.017936 0.010828 -0.086499 0.010074 -0.318063 15 C -0.000089 0.009371 -0.022166 0.024829 0.001593 -0.133963 16 C 0.000024 0.000882 0.005828 0.389939 -0.027125 -0.004258 17 C 0.000002 0.011659 0.014139 -0.117358 -0.117187 0.030212 18 C 0.000001 -0.006678 -0.000313 -0.084985 0.399639 0.008266 19 C -0.000022 0.010825 -0.004679 0.057381 -0.020258 0.061303 20 C -0.000023 -0.020510 -0.007996 0.059137 0.063886 0.111676 21 C -0.000684 -0.000719 -0.001145 0.052815 -0.003792 0.178494 22 C 0.040685 -0.000002 0.002599 -0.008214 0.000376 0.008542 23 C -0.014910 0.000011 0.001301 -0.014233 -0.000032 -0.078759 24 C 0.230450 0.000092 -0.000888 0.002334 0.000138 0.070078 25 C -1.504130 0.000003 -0.000162 0.000335 0.000010 0.045099 26 C -1.190552 0.000002 -0.000012 -0.000558 0.000001 0.027427 27 C 1.743052 0.000000 -0.000002 -0.000037 -0.000000 0.003148 28 C -7.320147 -0.000000 -0.000003 -0.000001 0.000001 0.006045 29 C -0.330834 -0.000000 -0.000000 0.000010 -0.000000 -0.032127 30 C 0.110939 -0.000003 -0.000090 0.000791 0.000004 0.012102 31 C 15.724131 -0.000000 -0.000000 -0.000001 0.000000 0.000122 32 H -0.000000 0.424366 0.001147 0.000481 -0.000615 0.000242 33 H -0.000000 0.001147 0.427016 -0.003188 -0.000074 -0.000214 34 H -0.000001 0.000481 -0.003188 0.416935 -0.001280 -0.001295 35 H 0.000000 -0.000615 -0.000074 -0.001280 0.410928 -0.000650 36 H 0.000122 0.000242 -0.000214 -0.001295 -0.000650 0.614701 37 H 0.006489 -0.000001 0.000202 -0.000622 -0.000001 -0.004006 38 H 0.004662 0.000000 -0.000016 0.000020 -0.000000 0.002654 39 H -0.083608 -0.000000 0.000000 -0.000000 -0.000000 -0.000202 40 H -0.048936 -0.000000 0.000000 -0.000002 -0.000000 0.000504 41 H 0.007458 0.000000 -0.000022 0.000158 0.000005 -0.010186 42 H 0.000006 -0.000280 0.007175 0.004199 0.000525 -0.016752 43 H -0.000001 0.000511 -0.002725 -0.004771 -0.000481 0.002222 37 38 39 40 41 42 1 S -0.409283 0.045158 -0.001688 -0.001557 0.025359 0.015152 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000013 3 F 0.000016 0.000002 -0.000000 0.000001 -0.000035 -0.021144 4 O 0.004722 -0.000353 0.000006 0.000006 -0.000334 0.006053 5 H 0.004704 -0.000514 0.000009 -0.000001 -0.000616 0.001829 6 N -0.000010 0.000000 -0.000000 -0.000000 0.000004 0.001810 7 N 0.000050 -0.000002 0.000000 0.000000 0.000014 -0.007381 8 N -0.000068 0.000000 -0.000000 -0.000001 0.000106 0.076246 9 N -0.004617 0.009353 -0.001473 -0.000337 -0.020761 0.001664 10 N 0.000047 -0.000352 -0.002164 -0.002475 -0.000309 -0.000000 11 C -0.000013 0.000000 0.000000 -0.000000 0.000020 0.011130 12 C 0.000203 -0.000031 0.000001 0.000001 -0.000082 -0.017785 13 C 0.000112 -0.000042 0.000006 0.000114 -0.004069 0.034534 14 C 0.047453 -0.016177 0.000839 0.001732 -0.024003 -0.077645 15 C 0.001765 0.000066 -0.000015 0.000222 -0.005409 -0.177604 16 C 0.001869 -0.000180 0.000009 0.000044 -0.000662 -0.007006 17 C 0.000349 -0.000036 0.000002 0.000017 -0.000537 -0.019354 18 C 0.000188 0.000000 -0.000000 -0.000013 0.000173 0.032442 19 C -0.000217 -0.000022 0.000002 -0.000039 0.000900 -0.008387 20 C 0.000002 0.000118 -0.000015 -0.000325 0.004575 0.230602 21 C 0.021677 -0.004651 0.000595 0.002306 -0.013040 0.095734 22 C 0.207701 -0.146239 0.017747 0.010453 -0.003356 0.073886 23 C 0.939874 -0.286514 0.045636 0.014700 -0.050071 -0.008008 24 C -0.479588 0.135162 0.026858 0.014614 0.051590 0.024032 25 C -0.100047 -0.045942 0.098967 0.036563 -0.004590 -0.001649 26 C -0.052603 0.532681 -0.018831 0.004554 -0.015410 -0.000639 27 C -0.007246 0.141025 0.174713 0.051369 -0.030994 -0.000393 28 C -0.007273 0.093033 -0.020525 0.006858 -0.010648 0.000092 29 C 0.060182 -0.176649 0.123322 0.266496 0.051867 0.000444 30 C -0.093573 0.112255 -0.055128 -0.044596 0.395717 0.002859 31 C 0.006489 0.004662 -0.083608 -0.048936 0.007458 0.000006 32 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000280 33 H 0.000202 -0.000016 0.000000 0.000000 -0.000022 0.007175 34 H -0.000622 0.000020 -0.000000 -0.000002 0.000158 0.004199 35 H -0.000001 -0.000000 -0.000000 -0.000000 0.000005 0.000525 36 H -0.004006 0.002654 -0.000202 0.000504 -0.010186 -0.016752 37 H 0.632786 -0.073641 0.007899 -0.000054 -0.003644 0.000231 38 H -0.073641 0.453368 -0.027884 0.003264 -0.005497 -0.000077 39 H 0.007899 -0.027884 0.385846 -0.002598 0.003039 0.000001 40 H -0.000054 0.003264 -0.002598 0.373773 -0.014849 -0.000021 41 H -0.003644 -0.005497 0.003039 -0.014849 0.389391 0.000368 42 H 0.000231 -0.000077 0.000001 -0.000021 0.000368 0.477179 43 H -0.000255 0.000239 -0.000005 0.000024 -0.000492 -0.063246 43 1 S -0.018396 2 F -0.000064 3 F 0.004495 4 O 0.001268 5 H -0.021549 6 N 0.000507 7 N 0.016641 8 N -0.031397 9 N -0.005319 10 N 0.000000 11 C -0.017964 12 C -0.009354 13 C 0.472486 14 C 0.045919 15 C 0.004823 16 C 0.024579 17 C 0.030528 18 C -0.022121 19 C 0.004769 20 C -0.166087 21 C 0.006200 22 C -0.041512 23 C 0.029513 24 C -0.016765 25 C -0.000356 26 C 0.003170 27 C 0.000997 28 C -0.000256 29 C -0.000173 30 C -0.006174 31 C -0.000001 32 H 0.000511 33 H -0.002725 34 H -0.004771 35 H -0.000481 36 H 0.002222 37 H -0.000255 38 H 0.000239 39 H -0.000005 40 H 0.000024 41 H -0.000492 42 H -0.063246 43 H 0.474265 Mulliken charges: 1 1 S -1.163902 2 F -0.331419 3 F -0.322254 4 O -0.454987 5 H 0.275084 6 N -0.505534 7 N -0.320217 8 N 0.346424 9 N -0.358948 10 N -0.088950 11 C 0.065691 12 C 0.206439 13 C -0.959171 14 C 1.106363 15 C 1.097981 16 C -0.220763 17 C -0.145372 18 C -0.075063 19 C -0.071686 20 C -1.034564 21 C -0.580283 22 C 1.196369 23 C 1.485462 24 C -1.345274 25 C 0.412424 26 C -0.299309 27 C -0.457504 28 C 1.259467 29 C -0.442436 30 C -0.416185 31 C -1.392348 32 H 0.261583 33 H 0.240295 34 H 0.346544 35 H 0.309727 36 H 0.245151 37 H 0.298240 38 H 0.251759 39 H 0.328641 40 H 0.328189 41 H 0.288870 42 H 0.329162 43 H 0.306307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.163902 2 F -0.331419 3 F -0.322254 4 O -0.179903 6 N -0.505534 7 N -0.320217 8 N 0.346424 9 N -0.358948 10 N -0.088950 11 C 0.327274 12 C 0.446734 13 C -0.323702 14 C 1.106363 15 C 1.097981 16 C 0.125781 17 C -0.145372 18 C 0.234664 19 C -0.071686 20 C -1.034564 21 C -0.335132 22 C 1.196369 23 C 1.783702 24 C -1.345274 25 C 0.412424 26 C -0.047551 27 C -0.128863 28 C 1.259467 29 C -0.114247 30 C -0.127315 31 C -1.392348 Electronic spatial extent (au): = 102090.2888 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2497 Y= -9.0619 Z= 5.7844 Tot= 10.7536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6040 YY= -315.4462 ZZ= -195.9037 XY= -11.2334 XZ= 36.3648 YZ= -39.1050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.0473 YY= -83.7949 ZZ= 35.7476 XY= -11.2334 XZ= 36.3648 YZ= -39.1050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1156.6229 YYY= -5703.7744 ZZZ= -5424.4102 XYY= -576.7027 XXY= -1415.7590 XXZ= -1159.8698 XZZ= 37.2974 YZZ= -2401.4053 YYZ= -2074.6613 XYZ= 167.9897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7459.7330 YYYY= -82159.9259 ZZZZ= -116368.2211 XXXY= -8489.5840 XXXZ= -5591.7101 YYYX= -10936.5801 YYYZ= -38505.7482 ZZZX= -1467.7363 ZZZY= -53637.9830 XXYY= -12585.8634 XXZZ= -12552.6776 YYZZ= -36644.6948 XXYZ= -9100.7136 YYXZ= -1347.1250 ZZXY= -373.0274 N-N= 2.809602908931D+03 E-N=-9.732323347364D+03 KE= 1.749084765347D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L TD-FC\6-311++G(2d,3p)\C21H 13F2N5O1S1\JACOL\28-Jun-2023\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_2113413_M06L_ch loroform_UV\\0,1\S,0,2.187246,5.354284,7.778\F,0,0.038903,7.363994,1.0 78412\F,0,2.836551,10.169292,4.825004\O,0,2.574463,5.935246,5.054796\H ,0,1.623973,5.758224,5.054699\N,0,4.935242,6.175028,1.639255\N,0,4.790 698,8.218634,2.630913\N,0,4.642706,7.222812,3.54788\N,0,1.779344,7.734 08,8.789483\N,0,0.06637,9.104822,16.075209\C,0,4.966384,7.529657,1.513 043\C,0,4.719403,6.021727,2.933953\C,0,4.28675,7.529723,4.911515\C,0,2 .768985,7.335608,5.159762\C,0,1.976632,8.100135,4.051969\C,0,1.294232, 7.382819,3.067692\C,0,0.698257,8.070471,2.018953\C,0,0.721751,9.465288 ,1.943835\C,0,1.42603,10.145963,2.91111\C,0,2.052713,9.487498,3.932979 \C,0,2.380224,7.854018,6.486233\C,0,2.095776,7.134166,7.630154\C,0,1.8 12706,5.50936,9.421926\C,0,1.631156,6.848305,9.789944\C,0,1.296357,7.3 12244,11.139247\C,0,1.189977,6.419749,12.216195\C,0,0.873703,6.875026, 13.484952\C,0,0.656995,8.244695,13.700763\C,0,0.76225,9.14629,12.62986 8\C,0,1.07893,8.679909,11.365842\C,0,0.332437,8.717669,15.005079\H,0,5 .132576,8.029335,0.568672\H,0,4.615693,5.090303,3.471231\H,0,1.265426, 6.300022,3.06954\H,0,0.154839,9.959383,1.156771\H,0,2.325139,8.931705, 6.598457\H,0,1.731108,4.630931,10.04758\H,0,1.359286,5.3578,12.06953\H ,0,0.79407,6.179963,14.313585\H,0,0.594738,10.204535,12.799004\H,0,1.1 62923,9.368723,10.532438\H,0,4.573938,8.56156,5.105741\H,0,4.828118,6. 865002,5.589789\\Version=ES64L-G16RevA.03\HF=-1754.9765976\RMSD=7.940e -09\PG=C01 [X(C21H13F2N5O1S1)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 22 hours 17 minutes 3.2 seconds. Elapsed time: 0 days 5 hours 34 minutes 38.6 seconds. File lengths (MBytes): RWF= 4014 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 01:04:17 2023.