Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_acetone_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-58473.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= 58475. 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-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=ac etone) ---------------------------------------------------------------------- 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=19,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=19/2; 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 -2.96442 7.97622 6.69477 F -1.99608 10.8146 2.80034 F 2.38567 9.36213 -0.03722 O 1.08114 8.42668 4.4782 N 1.11212 11.20315 5.09104 N 2.12102 10.93079 5.94335 N 2.69368 12.62008 4.55421 N -0.48948 7.38094 6.49035 N 3.76518 4.21291 11.97118 C 3.04258 11.80524 5.58197 C 1.47062 12.20727 4.27178 C -0.11045 10.4338 5.1157 C -0.05538 9.19367 4.18358 C -1.35272 8.34238 4.37859 C -1.36541 7.11836 3.45584 C -1.47569 7.89389 5.80807 C -2.18392 7.27733 8.05017 C -0.86456 7.03201 7.76908 C 2.98034 4.69306 11.26071 C 0.12302 6.43769 8.67948 C -0.11529 6.36096 10.05932 C 0.8155 5.7874 10.90888 C 2.01523 5.2828 10.38769 C 2.2688 5.36081 9.01204 C 1.32826 5.93373 8.17115 C 0.06823 9.64694 2.73425 C 1.18463 9.29038 1.9774 C 1.29877 9.72123 0.66497 C 0.33448 10.50683 0.05405 C -0.78401 10.86955 0.79681 C -0.89621 10.43867 2.10827 H 3.99916 11.85997 6.0844 H 0.81776 12.60323 3.50634 H 0.8998 7.98151 5.32899 H -2.21159 8.97651 4.14197 H -2.73393 7.0699 8.95693 H -1.02918 6.76779 10.47955 H 0.62382 5.73498 11.97514 H 3.19729 4.97022 8.60949 H 1.5192 5.9879 7.10524 H 1.95797 8.67679 2.42237 H 0.45784 10.82486 -0.97504 H -1.57115 11.48224 0.3714 H -0.94123 11.08464 4.83825 H -0.25209 10.10941 6.14811 H -0.4841 6.49894 3.63784 H -2.25949 6.51601 3.6355 H -1.36508 7.42662 2.40748 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976216 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385674 9.362125 -0.037217 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121023 10.930786 5.943348 7 7 0 2.693677 12.620084 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212913 11.971176 10 6 0 3.042579 11.805242 5.581968 11 6 0 1.470624 12.207268 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365413 7.118363 3.455843 16 6 0 -1.475689 7.893887 5.808073 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980341 4.693058 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360959 10.059321 22 6 0 0.815500 5.787402 10.908882 23 6 0 2.015231 5.282805 10.387686 24 6 0 2.268804 5.360810 9.012040 25 6 0 1.328255 5.933725 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999155 11.859973 6.084397 33 1 0 0.817756 12.603235 3.506340 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069896 8.956928 37 1 0 -1.029184 6.767789 10.479553 38 1 0 0.623817 5.734980 11.975144 39 1 0 3.197292 4.970223 8.609490 40 1 0 1.519201 5.987897 7.105242 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571151 11.482241 0.371397 44 1 0 -0.941234 11.084639 4.838253 45 1 0 -0.252089 10.109414 6.148105 46 1 0 -0.484095 6.498937 3.637844 47 1 0 -2.259492 6.516009 3.635504 48 1 0 -1.365083 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418598 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880614 5.595563 2.843475 0.000000 6 N 5.929240 5.180980 6.188529 3.081977 1.348521 7 N 7.626374 5.322565 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683792 13.138452 9.005811 10.160635 10 C 7.209982 5.840115 6.162433 4.059587 2.080916 11 C 6.591079 4.015310 5.244004 3.806202 1.344607 12 C 4.083919 3.010232 5.825085 2.419679 1.444701 13 C 4.031222 2.882203 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261703 17 C 1.713113 6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183347 11.567877 12.239154 7.971782 9.161681 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695407 8.721527 10.825983 6.070222 7.045367 22 C 6.069392 9.946160 11.621582 6.956296 7.953970 23 C 6.759371 10.210737 11.200745 6.758589 7.995036 24 C 6.292598 9.301518 9.895112 5.600520 7.130578 25 C 4.977809 7.982464 8.958203 4.462489 6.107429 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346561 2.647765 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144012 30 C 6.921817 2.342287 3.607604 4.795734 4.706061 31 C 5.601527 1.352774 4.066060 3.684372 3.676239 32 H 7.996721 6.915252 6.805639 4.783535 3.123007 33 H 6.773496 3.408130 5.051728 4.296221 2.134982 34 H 4.098491 4.775626 5.736730 0.977194 3.237390 35 H 2.843256 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733947 11.357565 6.574319 7.300254 38 H 6.766167 10.809411 12.671114 7.978634 8.805127 39 H 7.118210 9.740331 9.732064 5.787293 7.454989 40 H 4.921869 7.361142 7.946755 3.611221 5.605499 41 H 6.555467 4.510835 2.588858 2.248957 3.770912 42 H 8.868627 4.502814 2.595314 5.989788 6.112976 43 H 7.363315 2.554621 4.507585 5.765148 5.436251 44 H 4.147557 2.310565 6.148624 3.359227 2.072243 45 H 3.493728 3.840093 6.765681 2.719872 2.043210 46 H 4.204658 4.648917 5.471699 2.621515 5.175838 47 H 3.462400 4.386882 6.570146 3.939621 5.954463 48 H 4.608772 3.468554 4.877589 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174300 11.262325 7.627447 0.000000 10 C 1.320808 1.357195 5.733680 9.949251 0.000000 11 C 2.201495 1.321381 5.661940 11.333820 2.085490 12 C 2.431347 3.599748 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924707 3.169297 10.357391 6.776255 16 C 4.709288 6.425941 1.304313 8.888202 5.980348 17 C 6.026521 8.034778 2.305408 7.756077 7.342362 18 C 5.239034 7.363627 1.377528 6.858529 6.544689 19 C 8.241479 10.387346 6.482331 1.162447 9.101379 20 C 5.627285 7.864355 2.461131 5.389824 6.850474 21 C 6.544131 8.796201 3.730672 4.829841 7.723927 22 C 7.267415 9.518135 4.875011 3.508291 8.339682 23 C 7.187699 9.398157 5.085759 2.591223 8.166551 24 C 6.361080 8.529349 4.248287 3.509031 7.341310 25 C 5.528310 7.723602 2.867694 4.831147 6.642100 26 C 4.020022 4.364045 4.422004 11.336532 4.649148 27 C 4.392774 4.472591 5.178352 11.502845 4.771725 28 C 5.477265 5.047314 6.527624 12.816203 5.617908 29 C 6.168901 5.503011 7.202512 13.906873 6.291070 30 C 5.910148 5.410801 6.683836 13.779425 6.198069 31 C 4.904460 4.860920 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354086 9.653312 1.081882 33 H 3.230263 2.148814 6.155128 12.277552 3.145610 34 H 3.250702 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896281 8.924538 3.349373 7.712747 8.196456 37 H 6.916032 9.122428 4.071973 5.633673 8.120439 38 H 8.100654 10.332433 5.833657 3.490684 9.141728 39 H 6.617778 8.672904 4.888207 3.492413 7.477119 40 H 5.113154 7.202294 2.520603 5.645557 6.203430 41 H 4.183823 4.542643 4.921150 10.694479 4.576752 42 H 7.116283 6.228519 8.275873 14.908415 7.115924 43 H 6.706928 6.081069 7.445289 14.692667 6.967129 44 H 3.259191 3.956115 4.080556 10.965836 4.116205 45 H 2.519571 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957471 2.985757 9.629470 6.661375 47 H 6.633650 7.914395 3.468601 10.539657 7.738001 48 H 6.077374 6.932103 4.175959 11.318652 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541779 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532916 0.000000 16 C 5.444835 2.965545 2.519061 1.503228 2.479231 17 C 7.206679 4.782652 4.811811 3.912257 4.669378 18 C 6.668398 4.379652 4.264191 3.667535 4.343078 19 C 10.372451 8.959368 8.919458 8.913839 9.256542 20 C 7.384573 5.359477 5.276393 4.929843 5.474045 21 C 8.377955 6.405273 6.523197 6.142312 6.763312 22 C 9.257162 7.483811 7.588854 7.339880 7.878809 23 C 9.254682 7.671060 7.620574 7.537464 7.927703 24 C 8.365476 6.824778 6.588369 6.593488 6.867885 25 C 7.388014 5.626401 5.333139 5.231902 5.558180 26 C 3.299397 2.514436 1.523586 2.534723 2.994946 27 C 3.722116 3.582389 2.532630 3.619745 3.661445 28 C 4.383948 4.722565 3.806928 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420318 4.634646 31 C 3.662053 3.108388 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627657 7.626975 33 H 1.081165 2.856224 3.584156 4.860729 5.903609 34 H 4.393244 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668961 37 H 8.624005 6.561609 6.817067 6.309183 7.040487 38 H 10.097003 8.346863 8.551738 8.271209 8.857159 39 H 8.612315 7.280003 6.928636 7.069271 7.210607 40 H 6.834579 5.136159 4.614364 4.607186 4.787177 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129676 5.434665 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095490 5.347856 44 H 2.719973 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707280 3.511176 2.170260 1.092925 48 H 5.862714 4.236945 2.827071 2.173484 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534367 1.468798 4.227378 0.000000 21 C 4.719498 3.025829 2.501383 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157942 3.762351 2.485221 3.716716 1.401771 26 C 3.860734 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545453 10.513785 7.360891 28 C 6.122770 8.523085 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545985 12.899216 9.539433 30 C 5.869056 8.214326 7.959011 12.720559 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766100 7.943253 7.057133 8.899260 7.152622 33 H 5.721523 7.617198 7.213855 11.286180 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118850 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080622 2.215165 6.603758 2.939189 37 H 4.825991 2.737688 2.728292 4.581594 2.162592 38 H 6.863058 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674478 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622581 13.916733 10.609860 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377439 5.133836 5.001944 9.873143 6.122239 45 H 2.553699 3.920525 3.531729 8.119372 4.475503 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480472 4.393010 9.429884 5.578909 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384591 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400995 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030445 9.070782 9.022838 7.913539 6.703399 27 C 8.694177 9.600960 9.353258 8.130380 7.046298 28 C 10.076945 10.983911 10.711870 9.467197 8.407666 29 C 10.839562 11.846175 11.700406 10.510414 9.369542 30 C 10.323217 11.429820 11.446942 10.351618 9.121681 31 C 8.969770 10.100249 10.178810 9.135865 7.874093 32 H 7.935228 8.383760 8.106380 7.335143 6.827054 33 H 9.098250 10.062466 10.118081 9.212545 8.154965 34 H 5.102219 5.996367 5.841027 4.723038 3.529148 35 H 6.800781 8.069993 8.397527 7.540877 6.166310 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409973 2.157998 1.084756 2.147970 40 H 3.396663 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037404 8.658444 7.383500 6.400738 42 H 11.916878 12.912454 12.737792 11.527236 10.408345 43 H 11.054543 12.213349 12.313456 11.264008 10.001439 44 H 7.089068 8.246173 8.555593 7.777343 6.541461 45 H 5.419155 6.518016 6.812558 6.091491 4.901692 46 H 6.433539 7.420460 7.299724 6.144572 4.914770 47 H 6.773999 7.930225 8.086162 7.123699 5.812323 48 H 7.826132 8.928375 8.927834 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395097 0.000000 28 C 2.408663 1.386052 0.000000 29 C 2.827329 2.429363 1.385729 0.000000 30 C 2.444335 2.786238 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395641 1.384987 32 H 5.619007 5.602832 6.421568 7.185119 7.198486 33 H 3.146050 3.667046 4.075627 4.067774 3.593449 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039579 4.996677 5.053268 4.100212 36 H 7.294859 8.306589 9.594206 10.024420 9.210168 37 H 8.335681 9.140624 10.510387 11.159356 10.518564 38 H 10.050187 10.625922 12.011070 12.843943 12.381481 39 H 8.135181 8.166955 9.449437 10.585147 10.568391 40 H 5.882133 6.108443 7.447380 8.458351 8.302512 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164164 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990377 4.928773 4.984973 4.050220 45 H 3.459902 4.486616 5.711448 6.135109 5.431129 46 H 3.321361 3.651559 4.732837 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187414 3.923983 4.232595 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021865 4.968817 0.000000 35 H 2.829146 7.117635 4.768028 3.475604 0.000000 36 H 7.850474 8.748181 8.540563 5.215073 5.204981 37 H 9.141741 8.398329 9.278433 5.632266 6.814799 38 H 11.035869 9.143815 10.905557 7.021000 8.938997 39 H 9.430088 7.381581 9.485104 5.010786 8.078682 40 H 7.114305 6.455507 7.563519 2.741024 5.624199 41 H 3.368866 5.263985 4.229902 3.170420 4.520191 42 H 3.389600 7.965427 4.834762 6.929700 6.060201 43 H 2.135722 7.988076 4.097728 6.552745 4.572316 44 H 2.805729 5.153781 2.678464 3.641382 2.557892 45 H 4.104093 4.597999 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242961 2.640673 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512545 48 H 3.062969 7.870793 5.724474 3.738025 2.475320 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958980 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802589 10.084131 7.318128 5.417744 42 H 11.087429 12.242497 13.915519 11.560474 9.477006 43 H 9.722766 11.166674 13.133767 11.533022 9.224032 44 H 6.024566 7.104027 9.055576 8.290700 6.096701 45 H 4.825731 5.525557 7.338751 6.660926 4.586991 46 H 5.803481 6.868652 8.445216 6.372350 4.036980 47 H 5.371167 6.958309 8.858503 7.543639 5.157180 48 H 6.700470 8.105881 9.917542 8.081716 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522268 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056788 4.762208 4.403496 47 H 4.891591 6.870748 5.982614 4.904772 4.822384 48 H 3.550469 5.129568 4.542700 4.412414 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771224 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): 0.2303841 0.0724297 0.0656412 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 3122.9697184386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.92D-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= 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2966 2786. Error on total polarization charges = 0.02052 SCF Done: E(RPBE1PBE) = -1794.14532194 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0033 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 0.12760455D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2966 2786. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 9 was old state 7 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 128 NMult 120 NNew 8 Iteration 7 Dimension 132 NMult 128 NNew 4 *********************************************************************** 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 -1.8024 1.1120 -1.5776 6.9739 0.7146 2 -0.1815 -0.1843 0.6368 0.4725 0.0539 3 -0.3068 0.2752 -0.4720 0.3927 0.0455 4 -0.0309 -0.4262 0.6960 0.6670 0.0806 5 0.2237 -0.2168 0.3707 0.2344 0.0291 6 -0.1249 0.2619 -0.6308 0.4821 0.0607 7 0.2126 -0.2450 0.4151 0.2775 0.0359 8 -0.5472 0.3259 -0.1078 0.4173 0.0549 9 -0.2017 0.1148 0.2160 0.1005 0.0133 10 0.0371 0.1258 -0.0875 0.0248 0.0033 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2771 -0.1705 0.2422 0.1645 0.7134 2 0.0317 0.0316 -0.1090 0.0139 0.0541 3 0.0533 -0.0477 0.0822 0.0119 0.0455 4 0.0066 0.0776 -0.1274 0.0223 0.0820 5 -0.0417 0.0405 -0.0694 0.0082 0.0293 6 0.0242 -0.0499 0.1204 0.0176 0.0620 7 -0.0412 0.0473 -0.0808 0.0105 0.0359 8 0.1078 -0.0648 0.0214 0.0163 0.0551 9 0.0399 -0.0231 -0.0429 0.0040 0.0133 10 -0.0070 -0.0246 0.0170 0.0009 0.0031 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7132 4.5139 -3.2874 2 -2.0457 -0.1751 -0.6088 3 1.7582 0.9439 -0.6349 4 -3.0775 -0.8714 -0.4041 5 -1.4916 -0.7610 0.5013 6 2.1803 -0.1893 -0.6294 7 -1.7215 -0.9621 0.5027 8 1.6217 2.1426 -1.0005 9 -0.3284 0.7583 -0.6017 10 0.5815 0.3264 0.2191 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0723 -4.2025 7.9155 3.0968 5.0050 0.1213 2 -0.2397 0.9999 -2.6510 0.5424 0.4122 -1.1829 3 0.1186 -1.2410 2.3497 0.5333 1.0180 0.3524 4 -0.7829 2.3197 -1.7764 0.4916 -0.0071 -1.2075 5 -0.1414 1.0513 -1.9542 -0.4021 -0.8129 -0.3028 6 -0.0154 -1.8447 1.1374 0.6753 -0.0739 2.2052 7 -0.2003 1.1791 -2.5110 -0.2272 -0.9643 -0.2057 8 0.4267 -1.5640 0.4559 1.1452 1.9133 -0.8038 9 0.0636 -0.7445 -1.0930 0.4224 0.4492 -0.9150 10 -0.1083 -0.7125 0.3952 -0.2066 0.1086 -0.0749 <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 86.4351 162.2506 -168.9214 26.5881 89.69 2 -23.4360 48.0202 -41.0041 -5.4733 90.90 3 -9.7902 33.5659 -37.8912 -4.7052 90.87 4 -152.6212 167.6855 -156.9762 -47.3040 94.33 5 -9.0802 22.9958 -26.7001 -4.2615 91.22 6 21.1271 -95.6643 23.4577 -17.0265 92.59 7 -40.3784 37.3041 -51.9915 -18.3553 94.16 8 -21.0979 75.6735 -2.5767 17.3329 87.73 9 0.9642 -10.2848 -8.0031 -5.7746 94.33 10 -9.1044 6.4797 -27.1015 -9.9087 112.94 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 7281.9496 -3549.5303 -3667.4361 21.6611 2 -262.6225 -22.8231 274.1561 -3.7632 3 381.4476 -183.7070 -211.9365 -4.7320 4 -67.2330 -262.6234 198.8687 -43.6626 5 235.9255 -116.6845 -131.4075 -4.0555 6 192.6101 35.0618 -280.7373 -17.6885 7 258.8226 -166.6603 -147.5814 -18.4730 8 627.5957 -493.7434 -76.2483 19.2013 9 -46.8470 -61.5523 91.9099 -5.4965 10 -15.2619 -29.0280 13.5550 -10.2450 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4994 -0.1896 -0.3820 1.0710 0.7140 2 -0.0057 -0.0058 -0.0694 0.0810 0.0540 3 -0.0164 -0.0131 -0.0388 0.0683 0.0455 4 -0.0002 -0.0331 -0.0887 0.1219 0.0813 5 -0.0093 -0.0088 -0.0257 0.0438 0.0292 6 -0.0030 -0.0131 -0.0760 0.0921 0.0614 7 -0.0088 -0.0116 -0.0335 0.0539 0.0359 8 -0.0590 -0.0211 -0.0023 0.0825 0.0550 9 -0.0081 -0.0027 -0.0093 0.0200 0.0133 10 -0.0003 -0.0031 -0.0015 0.0048 0.0032 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1822 eV 296.46 nm f=0.7146 =0.000 113 -> 114 0.69866 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.99162989 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 4.6531 eV 266.46 nm f=0.0539 =0.000 109 -> 114 0.40029 113 -> 115 0.50515 113 -> 116 -0.16744 113 -> 117 -0.18905 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7288 eV 262.19 nm f=0.0455 =0.000 112 -> 114 0.69434 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9310 eV 251.44 nm f=0.0806 =0.000 109 -> 114 -0.37128 113 -> 115 0.45575 113 -> 116 0.10372 113 -> 117 0.31840 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0747 eV 244.32 nm f=0.0291 =0.000 111 -> 114 0.69138 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1425 eV 241.10 nm f=0.0607 =0.000 110 -> 118 -0.24866 112 -> 115 0.33993 112 -> 116 0.48310 113 -> 116 -0.20508 113 -> 117 0.10124 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2806 eV 234.79 nm f=0.0359 =0.000 106 -> 114 -0.23236 107 -> 114 0.12647 108 -> 114 0.11201 110 -> 114 0.60770 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3660 eV 231.05 nm f=0.0549 =0.000 103 -> 114 -0.11406 106 -> 114 -0.34023 106 -> 115 -0.10565 107 -> 114 0.36253 107 -> 115 0.10251 108 -> 114 -0.15063 109 -> 114 0.20989 110 -> 114 -0.23253 113 -> 116 0.12727 113 -> 117 0.21002 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3947 eV 229.83 nm f=0.0133 =0.000 109 -> 114 0.10266 112 -> 115 0.35797 113 -> 116 0.56234 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4430 eV 227.79 nm f=0.0033 =0.000 108 -> 114 -0.11291 110 -> 114 0.12705 110 -> 118 0.10320 111 -> 115 -0.14600 112 -> 115 0.38023 112 -> 116 -0.31058 112 -> 117 0.16682 113 -> 116 -0.25312 113 -> 117 0.20323 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07593 -24.80036 -24.79351 -19.21288 -14.48159 Alpha occ. eigenvalues -- -14.41552 -14.40864 -14.39551 -14.38519 -10.32646 Alpha occ. eigenvalues -- -10.32280 -10.31975 -10.31470 -10.29530 -10.28630 Alpha occ. eigenvalues -- -10.28189 -10.28085 -10.27924 -10.27493 -10.27357 Alpha occ. eigenvalues -- -10.26939 -10.26418 -10.26311 -10.25860 -10.25821 Alpha occ. eigenvalues -- -10.25163 -10.25124 -10.24981 -10.24870 -10.24716 Alpha occ. eigenvalues -- -10.22153 -8.05895 -5.99536 -5.99177 -5.98941 Alpha occ. eigenvalues -- -1.28074 -1.27575 -1.12625 -1.08018 -1.02198 Alpha occ. eigenvalues -- -0.95244 -0.94605 -0.91730 -0.91595 -0.88248 Alpha occ. eigenvalues -- -0.86137 -0.84620 -0.83552 -0.81150 -0.80000 Alpha occ. eigenvalues -- -0.79184 -0.77432 -0.76351 -0.70611 -0.69201 Alpha occ. eigenvalues -- -0.67519 -0.66620 -0.65798 -0.65776 -0.63758 Alpha occ. eigenvalues -- -0.62498 -0.62023 -0.59192 -0.58885 -0.57593 Alpha occ. eigenvalues -- -0.56929 -0.56529 -0.55065 -0.54501 -0.52781 Alpha occ. eigenvalues -- -0.51791 -0.51155 -0.50605 -0.50045 -0.49742 Alpha occ. eigenvalues -- -0.48758 -0.48364 -0.47332 -0.47099 -0.46838 Alpha occ. eigenvalues -- -0.45937 -0.45793 -0.45694 -0.45097 -0.44723 Alpha occ. eigenvalues -- -0.44074 -0.43152 -0.42846 -0.42347 -0.41415 Alpha occ. eigenvalues -- -0.40743 -0.40323 -0.40119 -0.39351 -0.38957 Alpha occ. eigenvalues -- -0.38488 -0.38387 -0.37801 -0.37128 -0.36465 Alpha occ. eigenvalues -- -0.36074 -0.35941 -0.32567 -0.32208 -0.31413 Alpha occ. eigenvalues -- -0.31018 -0.30935 -0.30699 -0.29368 -0.28822 Alpha occ. eigenvalues -- -0.28211 -0.26631 -0.25226 Alpha virt. eigenvalues -- -0.07622 -0.04499 -0.03460 -0.02743 -0.01542 Alpha virt. eigenvalues -- -0.00736 -0.00531 -0.00067 0.00760 0.01101 Alpha virt. eigenvalues -- 0.01416 0.01575 0.01754 0.01967 0.02210 Alpha virt. eigenvalues -- 0.02905 0.03102 0.03179 0.03380 0.03532 Alpha virt. eigenvalues -- 0.03640 0.04219 0.04750 0.04996 0.05275 Alpha virt. eigenvalues -- 0.05795 0.05869 0.06128 0.06245 0.06896 Alpha virt. eigenvalues -- 0.06982 0.07178 0.07767 0.07981 0.08135 Alpha virt. eigenvalues -- 0.08492 0.08733 0.08835 0.09117 0.09572 Alpha virt. eigenvalues -- 0.09834 0.10001 0.10589 0.10601 0.10832 Alpha virt. eigenvalues -- 0.11042 0.11164 0.11366 0.11623 0.11815 Alpha virt. eigenvalues -- 0.11932 0.12336 0.12477 0.12742 0.12907 Alpha virt. eigenvalues -- 0.12946 0.13233 0.13268 0.13429 0.13649 Alpha virt. eigenvalues -- 0.13730 0.14000 0.14139 0.14203 0.14378 Alpha virt. eigenvalues -- 0.14685 0.14897 0.15025 0.15220 0.15614 Alpha virt. eigenvalues -- 0.15761 0.15929 0.16163 0.16276 0.16495 Alpha virt. eigenvalues -- 0.16754 0.16975 0.17002 0.17378 0.17633 Alpha virt. eigenvalues -- 0.17940 0.17973 0.18008 0.18409 0.18702 Alpha virt. eigenvalues -- 0.18891 0.19235 0.19337 0.19472 0.19743 Alpha virt. eigenvalues -- 0.19794 0.20124 0.20405 0.20759 0.21026 Alpha virt. eigenvalues -- 0.21188 0.21343 0.21584 0.21743 0.21954 Alpha virt. eigenvalues -- 0.22439 0.22482 0.22829 0.23158 0.23312 Alpha virt. eigenvalues -- 0.23639 0.23716 0.24022 0.24213 0.24451 Alpha virt. eigenvalues -- 0.24883 0.25090 0.25244 0.25360 0.25518 Alpha virt. eigenvalues -- 0.25626 0.25888 0.26076 0.26115 0.26701 Alpha virt. eigenvalues -- 0.26868 0.26890 0.27052 0.27267 0.27451 Alpha virt. eigenvalues -- 0.27678 0.27861 0.28060 0.28217 0.28466 Alpha virt. eigenvalues -- 0.28633 0.28709 0.28923 0.29247 0.29498 Alpha virt. eigenvalues -- 0.29671 0.29939 0.30065 0.30206 0.30490 Alpha virt. eigenvalues -- 0.30889 0.31054 0.31148 0.31742 0.31963 Alpha virt. eigenvalues -- 0.32026 0.32290 0.32452 0.32854 0.33100 Alpha virt. eigenvalues -- 0.33697 0.34012 0.34138 0.34294 0.34464 Alpha virt. eigenvalues -- 0.34673 0.35099 0.35262 0.35606 0.35944 Alpha virt. eigenvalues -- 0.36374 0.36424 0.36840 0.37034 0.37641 Alpha virt. eigenvalues -- 0.37775 0.38471 0.38706 0.38825 0.39149 Alpha virt. eigenvalues -- 0.39458 0.39596 0.40040 0.40454 0.40915 Alpha virt. eigenvalues -- 0.41074 0.41463 0.41704 0.41956 0.42177 Alpha virt. eigenvalues -- 0.42273 0.42395 0.42731 0.43234 0.43536 Alpha virt. eigenvalues -- 0.44104 0.44182 0.44800 0.45097 0.45464 Alpha virt. eigenvalues -- 0.45775 0.45870 0.46123 0.46712 0.47035 Alpha virt. eigenvalues -- 0.47266 0.47687 0.47780 0.47979 0.48447 Alpha virt. eigenvalues -- 0.48583 0.48831 0.49257 0.49689 0.50060 Alpha virt. eigenvalues -- 0.50377 0.50453 0.50678 0.51368 0.51769 Alpha virt. eigenvalues -- 0.52002 0.52320 0.52441 0.52653 0.53232 Alpha virt. eigenvalues -- 0.53843 0.54320 0.54426 0.54901 0.55394 Alpha virt. eigenvalues -- 0.55804 0.55926 0.56403 0.56584 0.56901 Alpha virt. eigenvalues -- 0.57114 0.57333 0.58340 0.58738 0.58837 Alpha virt. eigenvalues -- 0.59223 0.59951 0.60120 0.60310 0.60656 Alpha virt. eigenvalues -- 0.60761 0.61150 0.61382 0.61946 0.62506 Alpha virt. eigenvalues -- 0.62670 0.62860 0.63093 0.63627 0.64086 Alpha virt. eigenvalues -- 0.64224 0.64446 0.64913 0.65470 0.65619 Alpha virt. eigenvalues -- 0.65991 0.66373 0.66529 0.66995 0.67184 Alpha virt. eigenvalues -- 0.67755 0.67951 0.68226 0.68348 0.68681 Alpha virt. eigenvalues -- 0.69034 0.69450 0.69792 0.70158 0.70241 Alpha virt. eigenvalues -- 0.70587 0.71252 0.71609 0.71755 0.72507 Alpha virt. eigenvalues -- 0.72788 0.73140 0.73437 0.73728 0.74286 Alpha virt. eigenvalues -- 0.74379 0.74648 0.74800 0.74996 0.75353 Alpha virt. eigenvalues -- 0.75646 0.75979 0.76230 0.76872 0.77088 Alpha virt. eigenvalues -- 0.77371 0.77512 0.77945 0.78445 0.78610 Alpha virt. eigenvalues -- 0.78740 0.79103 0.79438 0.79820 0.80096 Alpha virt. eigenvalues -- 0.80276 0.80825 0.81463 0.81534 0.82140 Alpha virt. eigenvalues -- 0.82362 0.82542 0.82859 0.83084 0.83453 Alpha virt. eigenvalues -- 0.83795 0.84029 0.84267 0.84800 0.84965 Alpha virt. eigenvalues -- 0.85600 0.85900 0.86328 0.86577 0.87357 Alpha virt. eigenvalues -- 0.87503 0.87784 0.88326 0.88452 0.88878 Alpha virt. eigenvalues -- 0.89315 0.89457 0.89657 0.89818 0.90409 Alpha virt. eigenvalues -- 0.90512 0.90711 0.91096 0.91356 0.91694 Alpha virt. eigenvalues -- 0.91891 0.92284 0.92897 0.93330 0.93635 Alpha virt. eigenvalues -- 0.93834 0.94112 0.94306 0.95148 0.95255 Alpha virt. eigenvalues -- 0.95692 0.95871 0.96087 0.96781 0.96956 Alpha virt. eigenvalues -- 0.97276 0.97541 0.98273 0.98426 0.98749 Alpha virt. eigenvalues -- 0.99262 0.99822 1.00081 1.00356 1.00780 Alpha virt. eigenvalues -- 1.00893 1.01175 1.01574 1.02359 1.02970 Alpha virt. eigenvalues -- 1.03321 1.03577 1.03702 1.04392 1.04683 Alpha virt. eigenvalues -- 1.05188 1.05694 1.06087 1.06364 1.06637 Alpha virt. eigenvalues -- 1.06977 1.07864 1.08172 1.08565 1.09004 Alpha virt. eigenvalues -- 1.09539 1.10283 1.10601 1.10848 1.11401 Alpha virt. eigenvalues -- 1.11521 1.12187 1.12393 1.12904 1.13151 Alpha virt. eigenvalues -- 1.14083 1.14859 1.15906 1.16136 1.16586 Alpha virt. eigenvalues -- 1.17043 1.17876 1.18059 1.18587 1.19149 Alpha virt. eigenvalues -- 1.19353 1.19655 1.20594 1.20821 1.21487 Alpha virt. eigenvalues -- 1.21760 1.21883 1.23068 1.23473 1.23815 Alpha virt. eigenvalues -- 1.24164 1.25043 1.25345 1.26007 1.26239 Alpha virt. eigenvalues -- 1.27079 1.27581 1.27959 1.28294 1.28980 Alpha virt. eigenvalues -- 1.30180 1.30528 1.30785 1.31520 1.31776 Alpha virt. eigenvalues -- 1.32776 1.33424 1.34161 1.34688 1.34775 Alpha virt. eigenvalues -- 1.35445 1.35923 1.36334 1.37071 1.37557 Alpha virt. eigenvalues -- 1.37815 1.39481 1.39735 1.40070 1.40648 Alpha virt. eigenvalues -- 1.41135 1.42131 1.42395 1.42959 1.43065 Alpha virt. eigenvalues -- 1.43867 1.44341 1.44585 1.44895 1.45400 Alpha virt. eigenvalues -- 1.46316 1.46363 1.46632 1.47375 1.48114 Alpha virt. eigenvalues -- 1.48734 1.49026 1.50114 1.50196 1.51200 Alpha virt. eigenvalues -- 1.51403 1.52579 1.52721 1.53199 1.53524 Alpha virt. eigenvalues -- 1.54120 1.54202 1.55329 1.56953 1.57498 Alpha virt. eigenvalues -- 1.58086 1.58414 1.58653 1.59155 1.60259 Alpha virt. eigenvalues -- 1.61283 1.61712 1.62434 1.63153 1.64766 Alpha virt. eigenvalues -- 1.65431 1.65925 1.67736 1.68150 1.68419 Alpha virt. eigenvalues -- 1.69109 1.69568 1.70132 1.71870 1.72255 Alpha virt. eigenvalues -- 1.72476 1.73553 1.73796 1.74552 1.75029 Alpha virt. eigenvalues -- 1.76787 1.77980 1.78275 1.78676 1.80247 Alpha virt. eigenvalues -- 1.80574 1.80776 1.81478 1.82451 1.83085 Alpha virt. eigenvalues -- 1.84462 1.85355 1.85908 1.87185 1.87835 Alpha virt. eigenvalues -- 1.88295 1.88957 1.89609 1.90009 1.91146 Alpha virt. eigenvalues -- 1.91278 1.92165 1.93767 1.95269 1.96637 Alpha virt. eigenvalues -- 1.97447 1.97843 1.99274 2.00363 2.00629 Alpha virt. eigenvalues -- 2.00997 2.02076 2.02777 2.03355 2.04743 Alpha virt. eigenvalues -- 2.05563 2.05641 2.07089 2.07354 2.08157 Alpha virt. eigenvalues -- 2.09261 2.09760 2.10595 2.10988 2.11753 Alpha virt. eigenvalues -- 2.12570 2.13642 2.15280 2.16319 2.17819 Alpha virt. eigenvalues -- 2.18132 2.18952 2.19761 2.20195 2.21131 Alpha virt. eigenvalues -- 2.22918 2.24645 2.26332 2.27011 2.28166 Alpha virt. eigenvalues -- 2.28716 2.30525 2.31652 2.31976 2.32663 Alpha virt. eigenvalues -- 2.34090 2.35582 2.37192 2.37977 2.38563 Alpha virt. eigenvalues -- 2.39508 2.40247 2.41279 2.42657 2.43082 Alpha virt. eigenvalues -- 2.44196 2.46399 2.46892 2.47381 2.48884 Alpha virt. eigenvalues -- 2.49232 2.50550 2.51665 2.52462 2.54170 Alpha virt. eigenvalues -- 2.54572 2.55507 2.55937 2.57034 2.57410 Alpha virt. eigenvalues -- 2.58896 2.60248 2.62043 2.62806 2.63580 Alpha virt. eigenvalues -- 2.65412 2.66406 2.68153 2.69164 2.69428 Alpha virt. eigenvalues -- 2.70412 2.71841 2.72810 2.75757 2.77206 Alpha virt. eigenvalues -- 2.78719 2.80626 2.81280 2.84434 2.85301 Alpha virt. eigenvalues -- 2.85343 2.87184 2.90301 2.90516 2.91163 Alpha virt. eigenvalues -- 2.91314 2.91618 2.92702 2.93143 2.93808 Alpha virt. eigenvalues -- 2.94789 2.95648 2.96064 2.97236 2.97862 Alpha virt. eigenvalues -- 2.98293 2.98679 2.99587 3.00122 3.00405 Alpha virt. eigenvalues -- 3.03426 3.03809 3.05544 3.05678 3.06711 Alpha virt. eigenvalues -- 3.09387 3.09763 3.10862 3.11795 3.12451 Alpha virt. eigenvalues -- 3.13457 3.14699 3.15617 3.16006 3.16975 Alpha virt. eigenvalues -- 3.17247 3.18116 3.19032 3.20336 3.20677 Alpha virt. eigenvalues -- 3.21037 3.21760 3.23574 3.24680 3.25210 Alpha virt. eigenvalues -- 3.26052 3.27791 3.28520 3.29364 3.29908 Alpha virt. eigenvalues -- 3.31189 3.31632 3.31702 3.33098 3.33356 Alpha virt. eigenvalues -- 3.34589 3.35030 3.35641 3.36668 3.37772 Alpha virt. eigenvalues -- 3.37782 3.38418 3.39149 3.39886 3.41328 Alpha virt. eigenvalues -- 3.41491 3.41997 3.42415 3.43063 3.43177 Alpha virt. eigenvalues -- 3.44189 3.44546 3.45621 3.46200 3.46560 Alpha virt. eigenvalues -- 3.46887 3.47684 3.48026 3.48860 3.49712 Alpha virt. eigenvalues -- 3.49796 3.50169 3.51035 3.51231 3.51971 Alpha virt. eigenvalues -- 3.52609 3.53760 3.54516 3.55068 3.56053 Alpha virt. eigenvalues -- 3.56308 3.57107 3.57692 3.58583 3.59454 Alpha virt. eigenvalues -- 3.60133 3.60317 3.60609 3.61419 3.61905 Alpha virt. eigenvalues -- 3.62039 3.62465 3.63348 3.63727 3.64083 Alpha virt. eigenvalues -- 3.65298 3.65453 3.66173 3.66506 3.67501 Alpha virt. eigenvalues -- 3.67528 3.68023 3.68711 3.69442 3.69629 Alpha virt. eigenvalues -- 3.70702 3.71201 3.71381 3.71881 3.72747 Alpha virt. eigenvalues -- 3.73893 3.74019 3.74149 3.74745 3.76166 Alpha virt. eigenvalues -- 3.76267 3.77700 3.78831 3.79424 3.79813 Alpha virt. eigenvalues -- 3.80095 3.80527 3.81360 3.82372 3.82998 Alpha virt. eigenvalues -- 3.84024 3.85138 3.86138 3.86491 3.87246 Alpha virt. eigenvalues -- 3.88076 3.89401 3.89895 3.90267 3.90700 Alpha virt. eigenvalues -- 3.91796 3.92175 3.93545 3.94317 3.95044 Alpha virt. eigenvalues -- 3.95505 3.97139 3.99328 4.00105 4.00357 Alpha virt. eigenvalues -- 4.03319 4.03424 4.04012 4.04688 4.06133 Alpha virt. eigenvalues -- 4.07364 4.08096 4.09283 4.09515 4.10160 Alpha virt. eigenvalues -- 4.10286 4.10942 4.11826 4.13368 4.14593 Alpha virt. eigenvalues -- 4.15494 4.15722 4.18172 4.18901 4.19408 Alpha virt. eigenvalues -- 4.20923 4.22612 4.22684 4.24227 4.25822 Alpha virt. eigenvalues -- 4.27824 4.28191 4.32465 4.34508 4.35898 Alpha virt. eigenvalues -- 4.39150 4.42709 4.44896 4.46490 4.53630 Alpha virt. eigenvalues -- 4.54320 4.55073 4.57248 4.59535 4.62085 Alpha virt. eigenvalues -- 4.67754 4.70830 4.71907 4.78699 4.81874 Alpha virt. eigenvalues -- 4.83452 4.84583 4.84840 4.87726 4.89375 Alpha virt. eigenvalues -- 4.92509 4.98372 5.01567 5.04020 5.06255 Alpha virt. eigenvalues -- 5.07764 5.09666 5.10738 5.12518 5.13612 Alpha virt. eigenvalues -- 5.13884 5.15730 5.17417 5.20037 5.20843 Alpha virt. eigenvalues -- 5.24030 5.25522 5.29076 5.31387 5.32309 Alpha virt. eigenvalues -- 5.35884 5.38402 5.40663 5.44004 5.49759 Alpha virt. eigenvalues -- 5.55831 5.57259 5.63860 5.66564 5.74292 Alpha virt. eigenvalues -- 5.77650 5.83478 5.98649 6.01530 6.41245 Alpha virt. eigenvalues -- 6.48972 6.56118 6.67862 6.83218 6.90064 Alpha virt. eigenvalues -- 7.03423 7.16497 7.20694 7.32357 7.55790 Alpha virt. eigenvalues -- 8.22297 8.28961 8.29722 8.30367 8.32583 Alpha virt. eigenvalues -- 8.33337 8.38147 8.38727 8.39429 8.40808 Alpha virt. eigenvalues -- 8.43367 8.44397 8.45578 8.46400 8.46797 Alpha virt. eigenvalues -- 8.49938 8.52413 8.52545 8.53518 8.54442 Alpha virt. eigenvalues -- 8.55386 8.56143 8.57048 8.58443 8.58711 Alpha virt. eigenvalues -- 8.60092 8.61330 8.62114 8.63143 8.65637 Alpha virt. eigenvalues -- 8.69455 8.70188 8.70775 8.72760 8.73147 Alpha virt. eigenvalues -- 8.74407 8.74645 8.77985 8.79336 8.80141 Alpha virt. eigenvalues -- 8.80611 8.82022 8.82889 8.85057 8.87764 Alpha virt. eigenvalues -- 8.88337 8.89926 8.91544 8.93894 8.94685 Alpha virt. eigenvalues -- 8.98505 9.01593 9.11742 9.18899 9.23182 Alpha virt. eigenvalues -- 9.25358 9.29177 9.32215 9.54686 9.62565 Alpha virt. eigenvalues -- 9.79751 9.84612 17.44493 17.83871 17.95324 Alpha virt. eigenvalues -- 23.81414 23.84427 23.97580 24.02368 24.09407 Alpha virt. eigenvalues -- 24.11441 24.13288 24.13786 24.14798 24.16835 Alpha virt. eigenvalues -- 24.17794 24.18595 24.19791 24.21692 24.25312 Alpha virt. eigenvalues -- 24.27318 24.28989 24.30173 24.31285 24.35630 Alpha virt. eigenvalues -- 24.36191 24.39981 35.73317 35.74972 35.85262 Alpha virt. eigenvalues -- 35.87435 35.99111 50.32117 67.02517 67.06740 Alpha virt. eigenvalues -- 189.64282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.288357 -0.007292 0.000012 0.015047 -0.018067 -0.004387 2 F -0.007292 9.255972 0.000188 -0.004351 -0.001685 -0.002049 3 F 0.000012 0.000188 9.351161 0.003042 0.000702 0.000121 4 O 0.015047 -0.004351 0.003042 8.514368 0.056790 -0.030098 5 N -0.018067 -0.001685 0.000702 0.056790 6.899359 -0.369932 6 N -0.004387 -0.002049 0.000121 -0.030098 -0.369932 7.632709 7 N 0.000055 -0.000107 0.000936 -0.005499 0.076377 -0.032004 8 N -0.211143 0.000114 -0.000030 0.032791 -0.010387 0.006304 9 N 0.000053 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006199 -0.002371 0.001080 0.018493 0.032944 0.221954 11 C -0.009023 -0.010296 -0.011962 -0.026079 0.248825 -0.157205 12 C 0.252160 -0.079243 -0.001012 -0.074942 -0.612217 -0.089231 13 C 0.168567 -0.121661 -0.038770 0.115740 -0.119074 0.000120 14 C 0.207017 -0.032189 0.003931 -0.091431 0.006424 -0.040907 15 C -0.181817 -0.027966 -0.004359 0.115668 -0.003657 -0.001049 16 C -1.845764 0.030431 0.000176 0.020614 0.012940 -0.001751 17 C -3.665327 -0.002036 -0.000004 -0.066100 0.000889 0.022702 18 C 3.108009 0.005339 0.000013 -0.029922 0.011730 -0.020291 19 C -0.016987 -0.000000 -0.000000 -0.000227 -0.000245 0.000285 20 C 0.317870 -0.000050 -0.000002 0.012885 0.001865 -0.001750 21 C -0.248125 -0.000024 -0.000000 0.000609 0.000034 0.001790 22 C -0.035177 -0.000002 -0.000000 0.003009 -0.000310 0.000211 23 C -0.039494 -0.000002 0.000000 0.001348 -0.000948 0.000834 24 C -0.065811 -0.000003 0.000002 -0.007937 0.001048 -0.000619 25 C 0.362287 0.000068 -0.000002 0.026056 -0.001336 -0.006628 26 C -0.036723 0.029145 -0.059027 -0.052656 0.060526 0.107942 27 C 0.053936 0.025247 -0.030713 -0.041000 0.203038 0.064663 28 C 0.022533 -0.002775 0.258939 0.073414 0.060136 -0.004138 29 C -0.006332 0.087023 -0.172486 0.029418 0.036955 0.013748 30 C -0.028217 0.030574 0.028770 -0.014247 0.039275 -0.012280 31 C -0.115705 0.140152 0.021866 -0.056010 0.107035 -0.000674 32 H 0.000454 -0.000058 -0.000025 0.001317 0.019631 -0.047605 33 H -0.000175 0.003403 -0.001187 -0.001662 -0.083810 0.009627 34 H 0.005353 -0.002096 0.000691 0.016318 -0.095320 0.122755 35 H -0.165322 0.021375 0.000182 -0.012474 -0.000272 -0.009125 36 H -0.212743 -0.000037 -0.000000 -0.000222 -0.000900 0.000651 37 H 0.017729 0.000003 0.000000 -0.000200 0.000273 -0.000189 38 H 0.000285 -0.000000 0.000000 0.000027 0.000004 0.000008 39 H 0.000171 0.000000 -0.000000 -0.000330 -0.000101 0.000422 40 H 0.001313 0.000048 -0.000012 0.001255 0.004851 -0.009544 41 H -0.000374 -0.001504 -0.025925 -0.002445 0.015455 -0.016967 42 H 0.000020 -0.001570 -0.015260 -0.000510 0.000084 -0.000167 43 H 0.001079 -0.025895 -0.001696 0.000153 -0.001793 0.000292 44 H -0.001784 0.001859 -0.000152 0.004479 0.027849 -0.020220 45 H -0.098341 -0.003545 0.000050 0.002827 -0.092175 0.045533 46 H -0.004003 -0.001389 0.000880 -0.013625 -0.002598 0.001885 47 H -0.012617 0.000408 -0.000248 -0.000065 -0.000311 0.000492 48 H 0.000747 0.003148 -0.001519 0.005763 0.001496 -0.001972 7 8 9 10 11 12 1 S 0.000055 -0.211143 0.000053 0.006199 -0.009023 0.252160 2 F -0.000107 0.000114 0.000000 -0.002371 -0.010296 -0.079243 3 F 0.000936 -0.000030 0.000000 0.001080 -0.011962 -0.001012 4 O -0.005499 0.032791 0.000000 0.018493 -0.026079 -0.074942 5 N 0.076377 -0.010387 0.000000 0.032944 0.248825 -0.612217 6 N -0.032004 0.006304 -0.000000 0.221954 -0.157205 -0.089231 7 N 7.050943 -0.000390 0.000000 0.274991 0.053129 0.075152 8 N -0.000390 7.136746 0.000037 0.002498 0.002857 0.171372 9 N 0.000000 0.000037 7.073792 0.000000 -0.000000 -0.000002 10 C 0.274991 0.002498 0.000000 5.084009 -0.286870 -0.101160 11 C 0.053129 0.002857 -0.000000 -0.286870 6.453309 -1.234574 12 C 0.075152 0.171372 -0.000002 -0.101160 -1.234574 14.295957 13 C 0.007328 0.015135 -0.000007 -0.016751 0.299246 -2.485368 14 C 0.011323 -0.304236 0.000025 -0.029615 -0.057218 0.801580 15 C 0.001235 0.137218 -0.000000 0.002209 -0.021942 -0.187529 16 C 0.004557 0.382832 -0.000170 -0.019725 0.021002 0.138472 17 C -0.000463 0.088859 -0.000141 -0.005557 0.007243 -0.116840 18 C 0.000908 -0.276382 -0.003962 0.002863 -0.015184 -0.128920 19 C -0.000003 -0.002349 -0.312280 -0.000190 0.000074 0.000931 20 C 0.000081 -0.227227 0.032583 -0.000917 0.000305 0.007067 21 C -0.000075 -0.109642 0.001385 -0.000775 0.000414 -0.008631 22 C -0.000014 -0.032418 -0.056147 -0.000187 0.000263 0.004706 23 C 0.000003 0.017854 0.640518 -0.000106 -0.000094 0.005906 24 C 0.000003 0.049011 -0.033481 -0.000560 0.001082 -0.005315 25 C -0.000046 0.131829 0.003941 0.003638 -0.000783 0.040695 26 C -0.014402 0.041758 -0.000003 0.049157 0.227608 -1.942538 27 C -0.011570 -0.022681 0.000000 0.040271 0.012219 -1.569804 28 C 0.017691 -0.002642 0.000000 0.020121 -0.155038 0.266962 29 C -0.008418 0.000917 -0.000000 0.001625 0.071350 -0.320940 30 C 0.002095 -0.006499 0.000000 -0.003601 -0.008294 -0.561962 31 C -0.005481 0.003388 -0.000000 -0.003954 0.009444 -0.896726 32 H -0.024304 0.000223 0.000000 0.413384 -0.039045 0.054247 33 H -0.010558 0.000030 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-0.001784 -0.098341 -0.004003 -0.012617 0.000747 2 F -0.025895 0.001859 -0.003545 -0.001389 0.000408 0.003148 3 F -0.001696 -0.000152 0.000050 0.000880 -0.000248 -0.001519 4 O 0.000153 0.004479 0.002827 -0.013625 -0.000065 0.005763 5 N -0.001793 0.027849 -0.092175 -0.002598 -0.000311 0.001496 6 N 0.000292 -0.020220 0.045533 0.001885 0.000492 -0.001972 7 N 0.000188 -0.006336 0.005609 -0.000048 0.000064 0.000220 8 N -0.000174 0.017620 -0.045962 -0.017528 0.012861 0.009035 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000211 0.006140 -0.034546 -0.001548 0.000282 0.001115 11 C 0.000697 0.038236 0.021098 0.005570 -0.001025 -0.009267 12 C 0.005071 0.432711 0.192377 -0.022016 -0.031322 0.020181 13 C 0.009186 -0.170577 -0.084075 -0.016247 -0.008785 0.008911 14 C -0.002381 0.026668 0.099550 0.008801 -0.109091 -0.162500 15 C 0.003605 0.010144 -0.081280 0.316326 0.556536 0.516628 16 C -0.003277 -0.012020 0.263912 0.043116 0.002221 -0.098845 17 C -0.000063 -0.007023 0.069714 -0.009052 0.020497 -0.009982 18 C -0.000559 0.004046 -0.110851 -0.014382 -0.049918 0.004394 19 C 0.000000 0.000068 0.001546 0.000040 0.000003 -0.000008 20 C -0.000021 -0.001345 0.006367 -0.002222 -0.003968 0.002742 21 C -0.000014 -0.000795 0.000542 0.002177 -0.002277 0.000185 22 C -0.000001 -0.000136 -0.000937 0.000667 -0.000241 0.000076 23 C 0.000001 -0.000032 0.004739 0.001077 -0.000197 -0.000139 24 C 0.000007 0.000511 0.005799 0.000019 0.002001 -0.001612 25 C 0.000028 0.000563 -0.014533 0.007201 0.001305 -0.002292 26 C -0.006236 0.003393 -0.087916 0.042264 0.023427 0.013160 27 C 0.010953 -0.020055 0.014754 0.011354 -0.002670 0.031428 28 C -0.003057 -0.004947 0.004987 -0.009260 -0.009572 -0.004661 29 C -0.113927 0.007772 -0.001504 -0.001915 0.003012 0.011556 30 C 0.385246 0.037503 -0.014888 0.001905 0.004500 0.014292 31 C -0.015572 0.028266 -0.037692 -0.004827 0.018775 0.055178 32 H -0.000045 0.002262 -0.005798 -0.000143 0.000015 0.000040 33 H -0.000330 -0.024973 0.020234 0.000230 -0.000277 -0.000546 34 H 0.000165 -0.010287 0.039621 0.013543 -0.000722 -0.005953 35 H -0.006199 -0.028458 0.027639 0.008263 -0.033816 -0.017190 36 H -0.000003 -0.000871 -0.000997 -0.000676 0.001300 -0.000442 37 H 0.000000 0.000230 0.000265 0.000373 -0.000371 0.000021 38 H 0.000000 -0.000009 -0.000129 -0.000040 0.000031 -0.000000 39 H -0.000000 -0.000007 0.000017 0.000283 -0.000045 -0.000024 40 H 0.000002 0.001103 -0.005745 -0.008154 0.002259 0.001189 41 H 0.001376 0.001303 -0.007366 -0.002912 0.000001 -0.000265 42 H -0.000593 -0.000027 -0.000281 -0.000141 0.000091 -0.000710 43 H 0.699506 -0.002989 0.000812 0.000330 0.000217 -0.001873 44 H -0.002989 0.768387 -0.126903 -0.003857 0.001678 0.004046 45 H 0.000812 -0.126903 0.879112 0.009638 -0.004887 -0.007540 46 H 0.000330 -0.003857 0.009638 0.681705 -0.028177 -0.050966 47 H 0.000217 0.001678 -0.004887 -0.028177 0.622214 -0.006914 48 H -0.001873 0.004046 -0.007540 -0.050966 -0.006914 0.651188 Mulliken charges: 1 1 S -0.798507 2 F -0.304299 3 F -0.308351 4 O -0.539396 5 N 0.488600 6 N -0.374263 7 N -0.464323 8 N -0.018109 9 N -0.336637 10 C 0.365419 11 C 0.227413 12 C -0.521357 13 C 0.010190 14 C -0.074444 15 C -0.459047 16 C 1.227035 17 C 0.728879 18 C -0.339344 19 C -0.833516 20 C 0.848821 21 C -0.213914 22 C -0.354100 23 C 1.246305 24 C -0.528105 25 C 0.017601 26 C 0.550537 27 C -0.309325 28 C -0.072325 29 C 0.177481 30 C -0.377410 31 C 0.201821 32 H -0.017515 33 H 0.008196 34 H 0.567978 35 H 0.086704 36 H 0.006092 37 H 0.006314 38 H 0.044916 39 H 0.057799 40 H -0.048408 41 H 0.000006 42 H 0.068581 43 H 0.067996 44 H 0.016971 45 H 0.151155 46 H 0.058077 47 H 0.033323 48 H 0.028483 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.798507 2 F -0.304299 3 F -0.308351 4 O 0.028582 5 N 0.488600 6 N -0.374263 7 N -0.464323 8 N -0.018109 9 N -0.336637 10 C 0.347904 11 C 0.235609 12 C -0.353231 13 C 0.010190 14 C 0.012260 15 C -0.339164 16 C 1.227035 17 C 0.734971 18 C -0.339344 19 C -0.833516 20 C 0.848821 21 C -0.207599 22 C -0.309184 23 C 1.246305 24 C -0.470306 25 C -0.030807 26 C 0.550537 27 C -0.309319 28 C -0.072325 29 C 0.246063 30 C -0.309414 31 C 0.201821 Electronic spatial extent (au): = 99918.8353 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.1551 Y= 0.8862 Z= -3.2153 Tot= 12.6043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.4730 YY= -195.5741 ZZ= -237.0658 XY= -99.0270 XZ= -91.2917 YZ= -5.1653 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5646 YY= 16.4635 ZZ= -25.0281 XY= -99.0270 XZ= -91.2917 YZ= -5.1653 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.0265 YYY= -5137.7097 ZZZ= -3975.9264 XYY= -1023.4179 XXY= -1695.1210 XXZ= -1225.2568 XZZ= -1018.0848 YZZ= -1562.2953 YYZ= -1198.0518 XYZ= -569.3992 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4161.4592 YYYY= -94589.2064 ZZZZ= -59974.1679 XXXY= -2290.8202 XXXZ= -2912.1681 YYYX= -11949.3546 YYYZ= -27334.1730 ZZZX= -12650.0078 ZZZY= -24128.2663 XXYY= -16307.5932 XXZZ= -11046.1761 YYZZ= -21726.8858 XXYZ= -8494.7221 YYXZ= -5046.4024 ZZXY= -5502.7176 N-N= 3.122969718439D+03 E-N=-1.045221783238D+04 KE= 1.788240009865D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\27-Feb-2024\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0,-2. 964424,7.976216,6.694765\F,0,-1.996083,10.814596,2.800342\F,0,2.385674 ,9.362125,-0.037217\O,0,1.081142,8.426677,4.478196\N,0,1.112116,11.203 152,5.091038\N,0,2.121023,10.930786,5.943348\N,0,2.693677,12.620084,4. 554214\N,0,-0.489479,7.380935,6.490351\N,0,3.765182,4.212913,11.971176 \C,0,3.042579,11.805242,5.581968\C,0,1.470624,12.207268,4.271776\C,0,- 0.110445,10.433804,5.115696\C,0,-0.05538,9.193668,4.183585\C,0,-1.3527 21,8.342378,4.378587\C,0,-1.365413,7.118363,3.455843\C,0,-1.475689,7.8 93887,5.808073\C,0,-2.183919,7.277333,8.050173\C,0,-0.86456,7.032008,7 .76908\C,0,2.980341,4.693058,11.260706\C,0,0.123024,6.437691,8.679482\ C,0,-0.115291,6.360959,10.059321\C,0,0.8155,5.787402,10.908882\C,0,2.0 15231,5.282805,10.387686\C,0,2.268804,5.36081,9.01204\C,0,1.328255,5.9 33725,8.171153\C,0,0.068227,9.646935,2.734246\C,0,1.184631,9.290384,1. 977404\C,0,1.298767,9.721227,0.664968\C,0,0.334484,10.506833,0.054046\ C,0,-0.784007,10.869553,0.796805\C,0,-0.896214,10.438668,2.108269\H,0, 3.999155,11.859973,6.084397\H,0,0.817756,12.603235,3.50634\H,0,0.89980 3,7.981507,5.328988\H,0,-2.211592,8.976513,4.141972\H,0,-2.733928,7.06 9896,8.956928\H,0,-1.029184,6.767789,10.479553\H,0,0.623817,5.73498,11 .975144\H,0,3.197292,4.970223,8.60949\H,0,1.519201,5.987897,7.105242\H ,0,1.957972,8.676788,2.42237\H,0,0.457838,10.824859,-0.975039\H,0,-1.5 71151,11.482241,0.371397\H,0,-0.941234,11.084639,4.838253\H,0,-0.25208 9,10.109414,6.148105\H,0,-0.484095,6.498937,3.637844\H,0,-2.259492,6.5 16009,3.635504\H,0,-1.365083,7.426623,2.407477\\Version=ES64L-G16RevA. 03\HF=-1794.1453219\RMSD=8.434e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 1 days 6 hours 10 minutes 18.2 seconds. Elapsed time: 0 days 7 hours 33 minutes 14.3 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 27 11:14:17 2024.