Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_tetrahydrofuran_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-54259.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= 54261. 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 26-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=tetra hydrofuran) ---------------------------------------------------------------------- 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=20,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=20/2; 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 -2.99591 7.9809 6.70227 F -2.02107 10.79485 2.82487 F 2.456 9.48625 0.04774 O 1.04879 8.39454 4.49922 N 1.08511 11.15308 5.09984 N 2.10156 10.86682 5.93941 N 2.71561 12.47133 4.46638 N -0.52867 7.36164 6.47502 N 3.81539 4.27225 11.91671 C 3.05186 11.68426 5.52092 C 1.46957 12.10188 4.22725 C -0.14521 10.40245 5.14213 C -0.08543 9.16704 4.20085 C -1.38776 8.31943 4.36944 C -1.37462 7.09705 3.44443 C -1.51876 7.87197 5.79706 C -2.20152 7.29568 8.0593 C -0.88769 7.03653 7.76309 C 3.01736 4.74381 11.21399 C 0.11275 6.45384 8.66379 C -0.08939 6.42122 10.05181 C 0.8579 5.85835 10.89227 C 2.03599 5.32236 10.35102 C 2.25384 5.35732 8.9665 C 1.29709 5.91945 8.13498 C 0.05848 9.64603 2.76525 C 1.19905 9.32813 2.02819 C 1.34397 9.80728 0.73408 C 0.3854 10.60603 0.12639 C -0.75788 10.92973 0.85125 C -0.9004 10.44918 2.14392 H 4.02102 11.71745 5.99992 H 0.81781 12.48773 3.45641 H 0.85802 7.94909 5.349 H -2.24373 8.95291 4.12244 H -2.73955 7.10279 8.97685 H -0.98579 6.85563 10.48315 H 0.69812 5.83835 11.96539 H 3.1669 4.94214 8.55216 H 1.45718 5.94207 7.0624 H 1.96992 8.71242 2.47487 H 0.53352 10.96386 -0.88677 H -1.53996 11.55072 0.42723 H -0.97277 11.0582 4.86908 H -0.28177 10.0764 6.17446 H -0.49457 6.48281 3.64796 H -2.27015 6.48964 3.59849 H -1.34499 7.41012 2.39753 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980903 6.702271 2 9 0 -2.021073 10.794848 2.824870 3 9 0 2.456003 9.486253 0.047736 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085110 11.153078 5.099841 6 7 0 2.101563 10.866819 5.939412 7 7 0 2.715605 12.471325 4.466384 8 7 0 -0.528668 7.361636 6.475024 9 7 0 3.815389 4.272246 11.916709 10 6 0 3.051861 11.684260 5.520923 11 6 0 1.469572 12.101881 4.227250 12 6 0 -0.145206 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319434 4.369445 15 6 0 -1.374616 7.097054 3.444431 16 6 0 -1.518757 7.871974 5.797057 17 6 0 -2.201515 7.295685 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743807 11.213988 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089392 6.421224 10.051808 22 6 0 0.857902 5.858349 10.892275 23 6 0 2.035993 5.322360 10.351025 24 6 0 2.253841 5.357318 8.966500 25 6 0 1.297089 5.919454 8.134983 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328126 2.028193 28 6 0 1.343974 9.807275 0.734077 29 6 0 0.385402 10.606025 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900402 10.449181 2.143916 32 1 0 4.021022 11.717450 5.999919 33 1 0 0.817811 12.487734 3.456414 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243732 8.952912 4.122441 36 1 0 -2.739549 7.102787 8.976851 37 1 0 -0.985792 6.855633 10.483151 38 1 0 0.698124 5.838346 11.965389 39 1 0 3.166898 4.942144 8.552156 40 1 0 1.457180 5.942067 7.062403 41 1 0 1.969915 8.712423 2.474866 42 1 0 0.533517 10.963864 -0.886767 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972773 11.058201 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494570 6.482807 3.647958 47 1 0 -2.270153 6.489642 3.598488 48 1 0 -1.344986 7.410122 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733398 5.428545 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866807 5.493762 2.823404 0.000000 6 N 5.907172 5.167367 6.061636 3.048716 1.349074 7 N 7.601609 5.285949 5.338773 4.404492 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344012 9 N 9.345494 12.620228 13.034812 8.925612 10.063298 10 C 7.189294 5.813296 5.928074 3.984777 2.080282 11 C 6.561151 3.982412 5.028210 3.741045 1.345159 12 C 4.052707 3.007084 5.792977 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404366 2.474406 14 C 2.853565 2.985712 5.900264 2.441154 3.831199 15 C 3.744769 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198739 7.173514 2.923996 4.246396 17 C 1.715255 6.298881 9.522402 4.944301 5.868539 18 C 2.542001 6.308367 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066154 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665368 10.768235 6.001724 6.949236 22 C 6.075625 9.886382 11.546412 6.880398 7.850992 23 C 6.760273 10.151400 11.120799 6.682552 7.904200 24 C 6.290453 9.249932 9.830225 5.534751 7.064547 25 C 4.973134 7.935803 8.914522 4.405280 6.053746 26 C 5.253767 2.376527 3.627469 2.356603 2.962339 27 C 6.423372 3.627006 2.350987 2.645775 3.574696 28 C 7.601944 4.082923 1.345633 4.032275 4.575816 29 C 7.846447 3.620576 2.355306 4.944934 5.052136 30 C 6.923783 2.347130 3.613628 4.795718 4.636489 31 C 5.591256 1.356130 4.072672 3.683524 3.629769 32 H 7.980751 6.887601 6.546450 4.704043 3.122216 33 H 6.737326 3.365111 4.828214 4.230253 2.133918 34 H 4.084736 4.770614 5.746293 0.978243 3.221679 35 H 2.857638 2.264066 6.243011 3.360720 4.108191 36 H 2.451637 7.210714 10.602064 6.005775 6.787052 37 H 4.427398 8.674012 11.298850 6.505015 7.192822 38 H 6.777672 10.747559 12.586811 7.899418 8.690908 39 H 7.115919 9.693864 9.668478 5.729897 7.404595 40 H 4.910859 7.321503 7.922402 3.570899 5.580746 41 H 6.562429 4.515195 2.593464 2.246669 3.691906 42 H 8.885291 4.508963 2.598573 5.989638 6.014942 43 H 7.364747 2.559585 4.513732 5.765776 5.374233 44 H 4.113810 2.312375 6.121509 3.364314 2.072953 45 H 3.469327 3.842015 6.736499 2.721303 2.045093 46 H 4.222536 4.647729 5.539690 2.600253 5.139532 47 H 3.519098 4.381247 6.627524 3.931325 5.937970 48 H 4.645656 3.477942 4.927410 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263029 0.000000 8 N 4.414896 6.377214 0.000000 9 N 9.063866 11.132914 7.617552 0.000000 10 C 1.321518 1.358158 5.693468 9.819725 0.000000 11 C 2.203699 1.321466 5.613856 11.222024 2.086057 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233388 14 C 4.596663 5.838250 2.467564 10.020661 5.688423 15 C 5.702620 6.830599 3.157551 10.329336 6.704325 16 C 4.700647 6.391756 1.303979 8.880388 5.958215 17 C 5.980249 7.992142 2.304925 7.760410 7.300745 18 C 5.189653 7.306773 1.376115 6.856586 6.492203 19 C 8.133334 10.263321 6.471872 1.163200 8.976751 20 C 5.554454 7.784803 2.454832 5.389839 6.772978 21 C 6.440140 8.698775 3.724342 4.831488 7.622069 22 C 7.152784 9.406093 4.867705 3.508834 8.222294 23 C 7.085736 9.284319 5.075383 2.592365 8.052058 24 C 6.288168 8.430502 4.238762 3.509921 7.248381 25 C 5.472123 7.641847 2.858101 4.832865 6.568525 26 C 3.967340 4.235142 4.396090 11.257934 4.550649 27 C 4.298806 4.257277 5.160078 11.410078 4.602546 28 C 5.365826 4.786298 6.515091 12.719894 5.417919 29 C 6.066667 5.267327 7.187958 13.816410 6.113394 30 C 5.836932 5.245077 6.664131 13.699680 6.073657 31 C 4.857160 4.749572 5.331943 12.486020 5.343218 32 H 2.100371 2.150388 6.316527 9.512190 1.081578 33 H 3.231202 2.149868 6.099335 12.167839 3.146227 34 H 3.226168 4.967927 1.880402 8.087025 4.335210 35 H 5.083897 6.090365 3.317868 10.925758 6.120402 36 H 6.843270 8.883930 3.348751 7.721524 8.153144 37 H 6.801980 9.024291 4.065721 5.637403 8.015110 38 H 7.972928 10.212821 5.828339 3.488894 9.013652 39 H 6.562251 8.578215 4.881150 3.491349 7.393087 40 H 5.092104 7.138218 2.510733 5.649225 6.155644 41 H 4.081891 4.318743 4.905997 10.595723 4.391001 42 H 7.004635 5.974125 8.264397 14.814771 6.922393 43 H 6.641727 5.939031 7.426098 14.617252 6.859179 44 H 3.260948 3.970292 4.054736 10.892418 4.124867 45 H 2.521963 4.199697 2.742488 9.135008 3.758382 46 H 5.586612 6.843785 2.960710 9.583036 6.568126 47 H 6.614492 7.835276 3.473846 10.542460 7.681383 48 H 6.030951 6.810604 4.158687 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562983 0.000000 15 C 5.809518 3.913986 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505893 1.501818 2.481154 17 C 7.159677 4.731833 4.781985 3.914749 4.692567 18 C 6.611851 4.330138 4.227555 3.662337 4.346441 19 C 10.264084 8.881977 8.853047 8.890328 9.230019 20 C 7.309185 5.297181 5.226715 4.916640 5.465132 21 C 8.284064 6.321250 6.463222 6.130106 6.765056 22 C 9.153054 7.397245 7.524128 7.324427 7.873303 23 C 9.153325 7.595888 7.556896 7.515571 7.904608 24 C 8.280380 6.770124 6.534342 6.570257 6.832688 25 C 7.315909 5.579842 5.285414 5.210333 5.525036 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181298 4.690719 3.804158 4.784550 4.699154 29 C 4.497784 5.047837 4.346675 5.135767 5.140033 30 C 4.211042 4.366355 3.844355 4.425841 4.668440 31 C 3.562089 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344886 2.658618 1.921397 2.477938 3.055813 35 H 4.869868 2.746770 2.170313 1.093161 2.158534 36 H 8.078759 5.685373 5.840862 4.953359 5.698311 37 H 8.525739 6.466296 6.754300 6.299340 7.053584 38 H 9.985279 8.252218 8.484235 8.258635 8.859307 39 H 8.535078 7.239700 6.881954 7.045994 7.166439 40 H 6.780970 5.113718 4.579149 4.582309 4.737382 41 H 3.848327 3.800558 2.722160 3.875284 3.838667 42 H 5.322072 6.092903 5.430978 6.189674 6.111666 43 H 4.878647 5.049172 4.694440 5.099551 5.382005 44 H 2.732446 1.090611 2.193257 2.814727 4.228686 45 H 3.310801 1.091173 2.181881 2.751037 4.186151 46 H 5.980587 4.209302 2.770959 2.165992 1.092339 47 H 6.773338 4.712569 3.507753 2.172818 1.093009 48 H 5.769074 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432280 0.000000 18 C 2.227440 1.371512 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590414 2.535736 1.466857 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403043 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314697 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451645 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206268 6.707141 27 C 4.869415 7.215876 6.518810 10.425980 7.312501 28 C 6.129795 8.516889 7.878090 11.758719 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864281 8.200381 7.933934 12.645331 9.045845 31 C 4.513291 6.828553 6.574300 11.409048 7.713492 32 H 6.746702 7.906516 7.008222 8.765018 7.076464 33 H 5.678327 7.567048 7.153444 11.179731 8.001357 34 H 2.419864 4.139244 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081018 2.215177 6.611473 2.941900 37 H 4.824570 2.747127 2.727837 4.584666 2.162944 38 H 6.862836 5.078318 4.648633 2.672355 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594089 2.152632 41 H 4.890209 7.112933 6.240174 9.655015 6.844924 42 H 7.644941 10.048282 9.605401 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544643 9.826011 44 H 3.363225 5.083681 4.955436 9.800541 6.064513 45 H 2.555789 3.869160 3.483054 8.044730 4.413088 46 H 2.756333 4.799409 4.170784 8.520715 5.052546 47 H 2.703543 4.533565 4.422012 9.434065 5.597927 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411285 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418330 2.792719 2.411087 1.386648 0.000000 26 C 7.969638 9.001894 8.952577 7.852906 6.652483 27 C 8.630676 9.525108 9.274490 8.063498 6.994393 28 C 10.016985 10.909595 10.633863 9.402274 8.360069 29 C 10.782018 11.775736 11.626897 10.449284 9.323770 30 C 10.267607 11.364498 11.379544 10.294635 9.076261 31 C 8.911618 10.034997 10.112534 9.078765 7.825617 32 H 7.833474 8.262538 7.985589 7.237044 6.752412 33 H 9.006930 9.962047 10.018094 9.125024 8.078429 34 H 5.034711 5.924445 5.771269 4.663891 3.474748 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878195 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085230 2.150664 40 H 3.399709 3.877378 3.396188 2.145271 1.084697 41 H 8.179266 8.957404 8.575009 7.312910 6.347464 42 H 11.860692 12.842015 12.663806 11.466462 10.364414 43 H 11.002197 12.151953 12.249963 11.210275 9.958386 44 H 7.010178 8.165092 8.485533 7.726575 6.498086 45 H 5.332087 6.430288 6.739186 6.041073 4.859697 46 H 6.416951 7.395895 7.258202 6.091583 4.864237 47 H 6.812176 7.961318 8.093343 7.110853 5.799148 48 H 7.819360 8.911868 8.890885 7.766396 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827023 2.431441 1.387856 0.000000 30 C 2.444940 2.789249 2.385671 1.391870 0.000000 31 C 1.396627 2.382827 2.727070 2.397562 1.386442 32 H 5.518656 5.426508 6.208417 6.996524 7.068750 33 H 3.021515 3.488307 3.856530 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060983 4.100761 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273015 9.075962 10.449136 11.099915 10.460578 38 H 9.977480 10.544067 11.929455 12.766772 12.311223 39 H 8.079422 8.103786 9.386954 10.526623 10.514704 40 H 5.843048 6.072503 7.416223 8.426713 8.268112 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149808 1.084654 2.165544 43 H 3.413093 3.873654 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902079 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107762 5.412153 46 H 3.330319 3.686168 4.787801 5.493334 5.259849 47 H 4.009940 4.749547 5.680973 6.004336 5.435866 48 H 2.665377 3.207379 3.967862 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962748 4.917605 0.000000 35 H 2.820978 7.100334 4.723516 3.483239 0.000000 36 H 7.827504 8.709912 8.492802 5.178800 5.218629 37 H 9.080954 8.294867 9.184148 5.563698 6.814662 38 H 10.967061 9.010680 10.799599 6.946751 8.936827 39 H 9.377416 7.290282 9.403229 4.963147 8.061238 40 H 7.075577 6.407590 7.500514 2.706079 5.604044 41 H 3.371139 5.065888 4.067401 3.174849 4.530691 42 H 3.392059 7.756096 4.611532 6.933903 6.070355 43 H 2.137622 7.874462 3.951331 6.553311 4.571485 44 H 2.793324 5.162499 2.691724 3.639877 2.570029 45 H 4.094746 4.608421 3.796233 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621643 3.063678 47 H 4.435081 8.525006 6.747801 3.870364 2.518516 48 H 3.081859 7.766873 5.619704 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756566 4.301655 4.962479 2.478376 0.000000 41 H 8.188149 8.735932 9.997390 7.251291 5.383611 42 H 11.086561 12.184453 13.837483 11.501699 9.447799 43 H 9.711802 11.111816 13.067873 11.482256 9.190503 44 H 5.969974 7.012813 8.966404 8.252762 6.073728 45 H 4.768275 5.425294 7.242663 6.626262 4.572210 46 H 5.815617 6.862956 8.427189 6.311192 3.969907 47 H 5.433513 7.012996 8.901679 7.516322 5.117769 48 H 6.732512 8.112566 9.909020 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065251 1.773537 0.000000 46 H 3.524347 6.457598 6.095053 4.759627 4.398000 47 H 4.917465 6.927968 6.017023 4.916231 4.842945 48 H 3.562378 5.190806 4.589625 4.422168 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 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): 0.2328930 0.0737926 0.0661645 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 3134.9950069300 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406126362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.90D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2580 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2754 382. Error on total polarization charges = 0.01828 SCF Done: E(RAPFD) = -1794.65801612 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0035 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 0.12157526D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2580 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2754 382. 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 6 was old state 4 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 14 Iteration 2 Dimension 60 NMult 40 NNew 20 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 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 140 NMult 134 NNew 6 *********************************************************************** 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 -1.8311 1.0901 -1.5381 6.9068 0.7028 2 -0.3401 -0.0060 0.3055 0.2090 0.0236 3 -0.2301 0.3597 -0.7742 0.7817 0.0885 4 -0.0541 -0.4178 0.6791 0.6386 0.0763 5 0.1740 -0.1469 0.2469 0.1128 0.0136 6 0.1424 -0.3183 0.6850 0.5908 0.0738 7 0.2439 -0.2370 0.3848 0.2637 0.0333 8 0.4026 -0.2502 0.1359 0.2431 0.0314 9 0.1600 -0.1482 -0.1530 0.0710 0.0092 10 0.1780 0.0173 -0.1038 0.0428 0.0056 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2796 -0.1661 0.2343 0.1607 0.7018 2 0.0582 0.0012 -0.0518 0.0061 0.0239 3 0.0388 -0.0610 0.1315 0.0225 0.0885 4 0.0106 0.0753 -0.1228 0.0209 0.0776 5 -0.0314 0.0265 -0.0446 0.0037 0.0136 6 -0.0273 0.0600 -0.1294 0.0211 0.0751 7 -0.0461 0.0447 -0.0729 0.0094 0.0332 8 -0.0779 0.0491 -0.0263 0.0092 0.0315 9 -0.0311 0.0291 0.0300 0.0027 0.0093 10 -0.0347 -0.0029 0.0199 0.0016 0.0055 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5477 4.5439 -3.3199 2 -0.8430 0.3658 -0.8849 3 2.6781 1.0552 -0.3476 4 -2.9589 -0.7833 -0.4289 5 -0.9621 -0.5697 0.3704 6 -2.3875 0.0305 0.6311 7 -1.6228 -1.0998 0.4871 8 -1.4105 -1.5151 0.6761 9 0.0305 -0.7068 0.3811 10 0.2467 -0.2610 0.5883 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0722 -4.1040 7.6704 3.1497 5.0335 0.1106 2 -0.1653 0.1879 -1.0286 0.7940 0.9364 -0.8848 3 0.2347 -1.6816 3.5306 0.2850 0.8248 0.9225 4 -0.7389 2.2574 -1.7076 0.5240 0.0774 -1.1769 5 -0.0861 0.6722 -1.3565 -0.3083 -0.6128 -0.1365 6 -0.0041 2.1496 -1.5694 -0.6385 -0.0819 -2.1383 7 -0.2286 1.0369 -2.5471 -0.2494 -1.1029 0.0327 8 -0.3443 1.1804 -0.5366 -0.8597 -1.3871 0.4468 9 -0.0611 0.8816 0.6284 -0.2718 -0.4185 0.9074 10 -0.1795 -0.0703 0.7989 -0.5200 -0.2848 0.1275 <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 96.0039 153.2029 -162.9700 28.7456 89.66 2 8.4332 -28.4889 8.2387 -3.9390 91.63 3 -46.4328 117.4176 -97.2046 -8.7399 90.83 4 -150.9437 144.0875 -142.2940 -49.7167 94.86 5 -3.2007 8.2685 -10.6491 -1.8605 91.14 6 14.5604 -77.3113 6.9988 -18.5840 92.36 7 -32.0737 36.6062 -41.2503 -12.2393 92.87 8 -2.6434 63.2275 4.1533 21.5791 85.12 9 -9.2815 -17.3495 -9.9832 -12.2047 103.93 10 2.3273 16.3998 -4.5971 4.7100 81.84 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 7183.5677 -3502.8917 -3610.9169 23.2530 2 -202.7192 1.5476 191.1739 -3.3325 3 435.7218 -268.4231 -190.3045 -7.6686 4 -113.2947 -231.4586 205.9516 -46.2672 5 118.4111 -59.1862 -64.6832 -1.8194 6 240.4350 6.8647 -305.7110 -19.4704 7 279.8932 -184.3543 -132.5351 -12.3321 8 401.5317 -268.1122 -64.9522 22.8224 9 -3.4559 -74.0898 41.2458 -12.0999 10 -31.0538 3.1877 43.1893 5.1077 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5120 -0.1810 -0.3604 1.0534 0.7023 2 -0.0198 -0.0000 -0.0158 0.0356 0.0237 3 -0.0089 -0.0220 -0.1018 0.1327 0.0885 4 -0.0006 -0.0315 -0.0834 0.1154 0.0769 5 -0.0055 -0.0039 -0.0110 0.0204 0.0136 6 -0.0039 -0.0191 -0.0887 0.1117 0.0744 7 -0.0113 -0.0106 -0.0281 0.0499 0.0333 8 -0.0314 -0.0123 -0.0036 0.0472 0.0315 9 -0.0050 -0.0043 -0.0046 0.0139 0.0092 10 -0.0062 -0.0001 -0.0021 0.0083 0.0055 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1531 eV 298.53 nm f=0.7028 =0.000 113 -> 114 0.69897 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50539286 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 4.6121 eV 268.83 nm f=0.0236 =0.000 109 -> 114 0.32872 112 -> 114 0.37784 113 -> 115 0.42271 113 -> 116 0.14173 113 -> 117 -0.16641 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6191 eV 268.42 nm f=0.0885 =0.000 109 -> 114 -0.21212 112 -> 114 0.58340 113 -> 115 -0.29453 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8754 eV 254.31 nm f=0.0763 =0.000 109 -> 114 -0.37349 113 -> 115 0.44922 113 -> 116 -0.12706 113 -> 117 0.31695 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9044 eV 252.80 nm f=0.0136 =0.000 111 -> 114 0.69600 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0974 eV 243.23 nm f=0.0738 =0.000 110 -> 114 0.11237 110 -> 118 0.22638 112 -> 115 -0.38428 112 -> 116 0.43598 113 -> 116 -0.21491 113 -> 117 -0.11577 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1604 eV 240.26 nm f=0.0333 =0.000 106 -> 114 -0.19858 110 -> 114 0.63903 112 -> 116 -0.12091 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2752 eV 235.03 nm f=0.0314 =0.000 103 -> 114 0.10346 104 -> 114 0.12222 106 -> 114 0.48940 106 -> 115 0.13933 107 -> 114 0.26514 109 -> 114 -0.16180 110 -> 114 0.19699 112 -> 115 0.10174 113 -> 117 -0.17161 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2936 eV 234.22 nm f=0.0092 =0.000 109 -> 114 -0.10693 112 -> 115 -0.44476 113 -> 116 0.48755 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3499 eV 231.75 nm f=0.0056 =0.000 107 -> 114 -0.12314 110 -> 118 0.12718 111 -> 115 -0.15516 112 -> 115 0.25899 112 -> 116 0.34542 112 -> 117 0.15627 113 -> 116 0.38199 113 -> 117 0.16937 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00083 -24.76075 -24.75253 -19.17584 -14.44860 Alpha occ. eigenvalues -- -14.38293 -14.37857 -14.36355 -14.35241 -10.30253 Alpha occ. eigenvalues -- -10.29881 -10.29430 -10.29049 -10.26862 -10.26236 Alpha occ. eigenvalues -- -10.25722 -10.25434 -10.25423 -10.25007 -10.24818 Alpha occ. eigenvalues -- -10.24472 -10.23948 -10.23864 -10.23438 -10.23376 Alpha occ. eigenvalues -- -10.22823 -10.22747 -10.22620 -10.22464 -10.22277 Alpha occ. eigenvalues -- -10.19762 -8.03397 -5.97975 -5.97611 -5.97370 Alpha occ. eigenvalues -- -1.26988 -1.26352 -1.11509 -1.06959 -1.01482 Alpha occ. eigenvalues -- -0.94242 -0.93635 -0.90915 -0.90821 -0.87396 Alpha occ. eigenvalues -- -0.85434 -0.84038 -0.82832 -0.80474 -0.79319 Alpha occ. eigenvalues -- -0.78506 -0.76677 -0.75750 -0.69977 -0.68637 Alpha occ. eigenvalues -- -0.67028 -0.66054 -0.65255 -0.65058 -0.63173 Alpha occ. eigenvalues -- -0.61838 -0.61581 -0.58702 -0.58381 -0.57107 Alpha occ. eigenvalues -- -0.56384 -0.55997 -0.54623 -0.54016 -0.52369 Alpha occ. eigenvalues -- -0.51286 -0.50683 -0.50179 -0.49458 -0.49282 Alpha occ. eigenvalues -- -0.48327 -0.48014 -0.46944 -0.46616 -0.46428 Alpha occ. eigenvalues -- -0.45595 -0.45419 -0.45269 -0.44783 -0.44387 Alpha occ. eigenvalues -- -0.43606 -0.42796 -0.42458 -0.41999 -0.41014 Alpha occ. eigenvalues -- -0.40365 -0.39844 -0.39770 -0.38981 -0.38637 Alpha occ. eigenvalues -- -0.38191 -0.38060 -0.37391 -0.36818 -0.36193 Alpha occ. eigenvalues -- -0.35632 -0.35369 -0.32153 -0.32008 -0.31008 Alpha occ. eigenvalues -- -0.30666 -0.30544 -0.30292 -0.29171 -0.28578 Alpha occ. eigenvalues -- -0.27755 -0.26456 -0.25119 Alpha virt. eigenvalues -- -0.07968 -0.04942 -0.03852 -0.03201 -0.02025 Alpha virt. eigenvalues -- -0.00922 -0.00781 -0.00128 0.00719 0.01051 Alpha virt. eigenvalues -- 0.01181 0.01424 0.01712 0.01743 0.02141 Alpha virt. eigenvalues -- 0.02872 0.03074 0.03166 0.03371 0.03398 Alpha virt. eigenvalues -- 0.03704 0.04157 0.04785 0.04957 0.05224 Alpha virt. eigenvalues -- 0.05720 0.05841 0.06137 0.06308 0.06828 Alpha virt. eigenvalues -- 0.06990 0.07243 0.07702 0.07938 0.08276 Alpha virt. eigenvalues -- 0.08417 0.08744 0.08848 0.09067 0.09433 Alpha virt. eigenvalues -- 0.09644 0.09907 0.10465 0.10596 0.10624 Alpha virt. eigenvalues -- 0.10869 0.11132 0.11339 0.11472 0.11730 Alpha virt. eigenvalues -- 0.11916 0.12294 0.12371 0.12724 0.12875 Alpha virt. eigenvalues -- 0.12971 0.13098 0.13226 0.13335 0.13423 Alpha virt. eigenvalues -- 0.13650 0.13864 0.14015 0.14123 0.14282 Alpha virt. eigenvalues -- 0.14581 0.14855 0.14897 0.15201 0.15510 Alpha virt. eigenvalues -- 0.15654 0.15774 0.16079 0.16157 0.16420 Alpha virt. eigenvalues -- 0.16582 0.16774 0.17077 0.17175 0.17531 Alpha virt. eigenvalues -- 0.17774 0.17971 0.18071 0.18311 0.18562 Alpha virt. eigenvalues -- 0.18863 0.19185 0.19255 0.19442 0.19571 Alpha virt. eigenvalues -- 0.19772 0.20154 0.20285 0.20873 0.21057 Alpha virt. eigenvalues -- 0.21160 0.21289 0.21580 0.21629 0.21827 Alpha virt. eigenvalues -- 0.22316 0.22347 0.22717 0.22963 0.23187 Alpha virt. eigenvalues -- 0.23524 0.23625 0.23861 0.24170 0.24369 Alpha virt. eigenvalues -- 0.24888 0.24982 0.25093 0.25257 0.25511 Alpha virt. eigenvalues -- 0.25684 0.25724 0.25900 0.26073 0.26671 Alpha virt. eigenvalues -- 0.26786 0.26873 0.27068 0.27179 0.27269 Alpha virt. eigenvalues -- 0.27527 0.27714 0.27960 0.28018 0.28407 Alpha virt. eigenvalues -- 0.28516 0.28579 0.28721 0.29018 0.29388 Alpha virt. eigenvalues -- 0.29599 0.29829 0.29875 0.30202 0.30261 Alpha virt. eigenvalues -- 0.30733 0.30902 0.30982 0.31421 0.31668 Alpha virt. eigenvalues -- 0.31828 0.32099 0.32339 0.32734 0.32954 Alpha virt. eigenvalues -- 0.33369 0.33852 0.34023 0.34144 0.34234 Alpha virt. eigenvalues -- 0.34640 0.34912 0.35110 0.35543 0.35680 Alpha virt. eigenvalues -- 0.36154 0.36243 0.36595 0.36947 0.37380 Alpha virt. eigenvalues -- 0.37650 0.38138 0.38367 0.38621 0.38906 Alpha virt. eigenvalues -- 0.39103 0.39253 0.39858 0.40232 0.40560 Alpha virt. eigenvalues -- 0.40831 0.41169 0.41561 0.41732 0.42010 Alpha virt. eigenvalues -- 0.42167 0.42195 0.42587 0.42880 0.43311 Alpha virt. eigenvalues -- 0.43877 0.44117 0.44398 0.44827 0.45164 Alpha virt. eigenvalues -- 0.45497 0.45678 0.45842 0.46304 0.46642 Alpha virt. eigenvalues -- 0.46904 0.47456 0.47539 0.47680 0.48161 Alpha virt. eigenvalues -- 0.48471 0.48644 0.49076 0.49613 0.49907 Alpha virt. eigenvalues -- 0.50084 0.50283 0.50427 0.51266 0.51438 Alpha virt. eigenvalues -- 0.51750 0.52063 0.52270 0.52744 0.52965 Alpha virt. eigenvalues -- 0.53531 0.53837 0.54019 0.54717 0.55092 Alpha virt. eigenvalues -- 0.55464 0.55550 0.56126 0.56377 0.56612 Alpha virt. eigenvalues -- 0.56965 0.57032 0.57936 0.58461 0.58507 Alpha virt. eigenvalues -- 0.59007 0.59454 0.59673 0.59909 0.60187 Alpha virt. eigenvalues -- 0.60551 0.60686 0.61023 0.61696 0.61993 Alpha virt. eigenvalues -- 0.62224 0.62546 0.62656 0.63428 0.63773 Alpha virt. eigenvalues -- 0.63993 0.64342 0.64706 0.65179 0.65245 Alpha virt. eigenvalues -- 0.65695 0.66066 0.66120 0.66643 0.66776 Alpha virt. eigenvalues -- 0.67404 0.67610 0.67649 0.68068 0.68375 Alpha virt. eigenvalues -- 0.68675 0.69043 0.69307 0.69634 0.69868 Alpha virt. eigenvalues -- 0.70323 0.70911 0.71166 0.71352 0.71950 Alpha virt. eigenvalues -- 0.72458 0.72708 0.72948 0.73373 0.73794 Alpha virt. eigenvalues -- 0.73988 0.74343 0.74550 0.74694 0.74900 Alpha virt. eigenvalues -- 0.75225 0.75705 0.75962 0.76616 0.76757 Alpha virt. eigenvalues -- 0.77055 0.77162 0.77477 0.78035 0.78269 Alpha virt. eigenvalues -- 0.78458 0.78829 0.79063 0.79602 0.79865 Alpha virt. eigenvalues -- 0.80176 0.80532 0.81050 0.81540 0.81808 Alpha virt. eigenvalues -- 0.81946 0.82313 0.82554 0.82925 0.82986 Alpha virt. eigenvalues -- 0.83196 0.83832 0.83984 0.84443 0.84685 Alpha virt. eigenvalues -- 0.85367 0.85478 0.86274 0.86356 0.86907 Alpha virt. eigenvalues -- 0.87314 0.87728 0.88045 0.88577 0.88706 Alpha virt. eigenvalues -- 0.88890 0.89223 0.89558 0.89683 0.90025 Alpha virt. eigenvalues -- 0.90364 0.90371 0.90624 0.91011 0.91403 Alpha virt. eigenvalues -- 0.91524 0.91972 0.92403 0.92893 0.93370 Alpha virt. eigenvalues -- 0.93547 0.93739 0.94198 0.94919 0.95074 Alpha virt. eigenvalues -- 0.95397 0.95720 0.95997 0.96141 0.96590 Alpha virt. eigenvalues -- 0.96949 0.97548 0.97946 0.98032 0.98212 Alpha virt. eigenvalues -- 0.98836 0.99288 0.99718 1.00063 1.00330 Alpha virt. eigenvalues -- 1.00454 1.00909 1.01401 1.02009 1.02521 Alpha virt. eigenvalues -- 1.02900 1.03385 1.03742 1.04212 1.04342 Alpha virt. eigenvalues -- 1.05267 1.05600 1.05757 1.05966 1.06176 Alpha virt. eigenvalues -- 1.06753 1.07626 1.07918 1.08182 1.08584 Alpha virt. eigenvalues -- 1.09137 1.10345 1.10449 1.10583 1.11012 Alpha virt. eigenvalues -- 1.11493 1.11723 1.12161 1.12814 1.12954 Alpha virt. eigenvalues -- 1.13844 1.14640 1.15527 1.15828 1.16207 Alpha virt. eigenvalues -- 1.16955 1.17268 1.17740 1.18191 1.18784 Alpha virt. eigenvalues -- 1.18957 1.19370 1.20177 1.20658 1.20988 Alpha virt. eigenvalues -- 1.21386 1.21601 1.22539 1.22990 1.23132 Alpha virt. eigenvalues -- 1.23857 1.24595 1.25036 1.25582 1.25616 Alpha virt. eigenvalues -- 1.26556 1.27315 1.27774 1.28067 1.28645 Alpha virt. eigenvalues -- 1.29954 1.29993 1.30785 1.31127 1.31220 Alpha virt. eigenvalues -- 1.32624 1.32900 1.34022 1.34239 1.34874 Alpha virt. eigenvalues -- 1.35493 1.35603 1.35924 1.36495 1.36977 Alpha virt. eigenvalues -- 1.37417 1.39271 1.39605 1.39725 1.40155 Alpha virt. eigenvalues -- 1.40777 1.41678 1.42016 1.42512 1.42818 Alpha virt. eigenvalues -- 1.43486 1.43808 1.44184 1.44559 1.44813 Alpha virt. eigenvalues -- 1.45791 1.46024 1.47008 1.47129 1.47555 Alpha virt. eigenvalues -- 1.48131 1.48683 1.49508 1.49842 1.50384 Alpha virt. eigenvalues -- 1.51053 1.51887 1.52496 1.52701 1.52831 Alpha virt. eigenvalues -- 1.53673 1.53754 1.54865 1.56311 1.56864 Alpha virt. eigenvalues -- 1.57694 1.58151 1.58343 1.58602 1.60301 Alpha virt. eigenvalues -- 1.60739 1.61022 1.62207 1.63124 1.64319 Alpha virt. eigenvalues -- 1.65099 1.65741 1.66947 1.67497 1.67933 Alpha virt. eigenvalues -- 1.68686 1.69205 1.69824 1.71310 1.71910 Alpha virt. eigenvalues -- 1.72214 1.73071 1.73505 1.73994 1.74529 Alpha virt. eigenvalues -- 1.76066 1.77271 1.77668 1.78305 1.79393 Alpha virt. eigenvalues -- 1.79861 1.80287 1.81235 1.81812 1.82326 Alpha virt. eigenvalues -- 1.83707 1.84768 1.85123 1.86769 1.87103 Alpha virt. eigenvalues -- 1.87963 1.88288 1.89242 1.89370 1.90423 Alpha virt. eigenvalues -- 1.90756 1.91526 1.93157 1.94365 1.96030 Alpha virt. eigenvalues -- 1.96736 1.97114 1.98927 2.00149 2.00228 Alpha virt. eigenvalues -- 2.00666 2.01740 2.02398 2.02725 2.04179 Alpha virt. eigenvalues -- 2.04846 2.05023 2.06368 2.06834 2.07646 Alpha virt. eigenvalues -- 2.08863 2.09510 2.10401 2.10576 2.11047 Alpha virt. eigenvalues -- 2.11801 2.13302 2.14825 2.16031 2.17203 Alpha virt. eigenvalues -- 2.17418 2.18028 2.19329 2.19660 2.20261 Alpha virt. eigenvalues -- 2.22633 2.23557 2.25666 2.26141 2.27338 Alpha virt. eigenvalues -- 2.27914 2.29581 2.30839 2.30978 2.31960 Alpha virt. eigenvalues -- 2.33242 2.34846 2.36317 2.37131 2.37643 Alpha virt. eigenvalues -- 2.38606 2.39423 2.40368 2.42049 2.42253 Alpha virt. eigenvalues -- 2.43230 2.45618 2.45880 2.46697 2.48284 Alpha virt. eigenvalues -- 2.48776 2.50140 2.50733 2.52003 2.53364 Alpha virt. eigenvalues -- 2.54224 2.54357 2.55068 2.56099 2.56616 Alpha virt. eigenvalues -- 2.57929 2.59519 2.61125 2.61761 2.62585 Alpha virt. eigenvalues -- 2.65243 2.65490 2.67204 2.68144 2.68557 Alpha virt. eigenvalues -- 2.69687 2.70612 2.71781 2.74876 2.76055 Alpha virt. eigenvalues -- 2.77630 2.79526 2.80137 2.83796 2.84226 Alpha virt. eigenvalues -- 2.84345 2.86024 2.89306 2.89655 2.89943 Alpha virt. eigenvalues -- 2.90327 2.90601 2.91962 2.92180 2.92994 Alpha virt. eigenvalues -- 2.93908 2.94622 2.95363 2.96330 2.96855 Alpha virt. eigenvalues -- 2.97383 2.97770 2.98964 2.99315 2.99958 Alpha virt. eigenvalues -- 3.02862 3.03748 3.04776 3.04873 3.05950 Alpha virt. eigenvalues -- 3.08293 3.08719 3.09953 3.11131 3.12042 Alpha virt. eigenvalues -- 3.12336 3.13961 3.14901 3.15054 3.15830 Alpha virt. eigenvalues -- 3.16108 3.17072 3.18296 3.19386 3.19591 Alpha virt. eigenvalues -- 3.20012 3.21037 3.22677 3.23627 3.24096 Alpha virt. eigenvalues -- 3.25152 3.26855 3.27561 3.28136 3.29023 Alpha virt. eigenvalues -- 3.30311 3.30511 3.31104 3.32087 3.32542 Alpha virt. eigenvalues -- 3.34061 3.34665 3.35069 3.35641 3.36871 Alpha virt. eigenvalues -- 3.37097 3.37650 3.38112 3.39143 3.40535 Alpha virt. eigenvalues -- 3.40718 3.41415 3.41696 3.42022 3.42313 Alpha virt. eigenvalues -- 3.43422 3.43894 3.44733 3.45140 3.45584 Alpha virt. eigenvalues -- 3.46195 3.46741 3.47328 3.47883 3.48661 Alpha virt. eigenvalues -- 3.49200 3.49304 3.50013 3.50322 3.51131 Alpha virt. eigenvalues -- 3.51717 3.53258 3.53662 3.53724 3.54997 Alpha virt. eigenvalues -- 3.55473 3.56414 3.56693 3.57471 3.58446 Alpha virt. eigenvalues -- 3.58931 3.59138 3.59797 3.60408 3.60994 Alpha virt. eigenvalues -- 3.61119 3.61527 3.62186 3.62732 3.63238 Alpha virt. eigenvalues -- 3.64282 3.64341 3.64983 3.65417 3.66440 Alpha virt. eigenvalues -- 3.66485 3.67345 3.67784 3.68831 3.69236 Alpha virt. eigenvalues -- 3.69723 3.70306 3.70916 3.71214 3.71934 Alpha virt. eigenvalues -- 3.72939 3.73189 3.73448 3.73959 3.75079 Alpha virt. eigenvalues -- 3.75321 3.76666 3.77874 3.78709 3.79024 Alpha virt. eigenvalues -- 3.79226 3.79356 3.80155 3.81601 3.82421 Alpha virt. eigenvalues -- 3.82897 3.84002 3.85030 3.86005 3.86464 Alpha virt. eigenvalues -- 3.87190 3.88403 3.89030 3.89297 3.89480 Alpha virt. eigenvalues -- 3.91038 3.91291 3.92554 3.93405 3.93866 Alpha virt. eigenvalues -- 3.94677 3.96431 3.98033 3.99343 3.99827 Alpha virt. eigenvalues -- 4.02071 4.02454 4.03582 4.04134 4.05038 Alpha virt. eigenvalues -- 4.06185 4.07107 4.08089 4.08377 4.08871 Alpha virt. eigenvalues -- 4.09201 4.09905 4.10877 4.12583 4.13582 Alpha virt. eigenvalues -- 4.14255 4.14850 4.17082 4.17806 4.18427 Alpha virt. eigenvalues -- 4.19855 4.21327 4.21780 4.23643 4.25122 Alpha virt. eigenvalues -- 4.26973 4.27079 4.31800 4.33282 4.35174 Alpha virt. eigenvalues -- 4.37650 4.41994 4.43764 4.45321 4.52300 Alpha virt. eigenvalues -- 4.52988 4.53904 4.55970 4.58122 4.60808 Alpha virt. eigenvalues -- 4.67035 4.69472 4.70587 4.77568 4.80896 Alpha virt. eigenvalues -- 4.82442 4.83094 4.83324 4.86160 4.88052 Alpha virt. eigenvalues -- 4.91188 4.97764 5.00689 5.03634 5.04819 Alpha virt. eigenvalues -- 5.07338 5.09055 5.10167 5.11823 5.12694 Alpha virt. eigenvalues -- 5.12806 5.15239 5.16744 5.19656 5.19811 Alpha virt. eigenvalues -- 5.23038 5.24566 5.28516 5.29803 5.30613 Alpha virt. eigenvalues -- 5.34827 5.38128 5.40133 5.43148 5.48872 Alpha virt. eigenvalues -- 5.54641 5.56796 5.63155 5.65400 5.73502 Alpha virt. eigenvalues -- 5.76244 5.81941 5.96812 6.00276 6.39451 Alpha virt. eigenvalues -- 6.47033 6.54144 6.65805 6.81113 6.87588 Alpha virt. eigenvalues -- 7.02143 7.15857 7.19656 7.31331 7.55024 Alpha virt. eigenvalues -- 8.20208 8.27753 8.28678 8.29240 8.32047 Alpha virt. eigenvalues -- 8.32117 8.37228 8.37594 8.39352 8.40034 Alpha virt. eigenvalues -- 8.42534 8.43467 8.44303 8.45286 8.45927 Alpha virt. eigenvalues -- 8.48637 8.51060 8.51420 8.52346 8.53268 Alpha virt. eigenvalues -- 8.54079 8.54742 8.55736 8.57155 8.57690 Alpha virt. eigenvalues -- 8.59001 8.60279 8.61325 8.62361 8.64506 Alpha virt. eigenvalues -- 8.68131 8.68949 8.69392 8.71432 8.72150 Alpha virt. eigenvalues -- 8.73210 8.73333 8.76839 8.77978 8.78605 Alpha virt. eigenvalues -- 8.79293 8.80793 8.81933 8.84102 8.86216 Alpha virt. eigenvalues -- 8.87019 8.89074 8.90256 8.92818 8.93480 Alpha virt. eigenvalues -- 8.97523 9.00398 9.10071 9.17135 9.21305 Alpha virt. eigenvalues -- 9.23913 9.27394 9.30452 9.52848 9.60693 Alpha virt. eigenvalues -- 9.78077 9.82803 17.40901 17.80024 17.91739 Alpha virt. eigenvalues -- 23.78281 23.81990 23.94574 23.99435 24.06325 Alpha virt. eigenvalues -- 24.08146 24.09744 24.10879 24.11503 24.13539 Alpha virt. eigenvalues -- 24.14468 24.15401 24.16328 24.18712 24.21842 Alpha virt. eigenvalues -- 24.23860 24.26010 24.26864 24.27766 24.32342 Alpha virt. eigenvalues -- 24.32924 24.36871 35.70149 35.71684 35.81828 Alpha virt. eigenvalues -- 35.83635 35.95299 50.28242 66.97416 67.01444 Alpha virt. eigenvalues -- 189.55096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.331834 -0.007376 0.000009 0.015269 -0.017628 -0.005699 2 F -0.007376 9.255004 0.000187 -0.004007 -0.001523 -0.002069 3 F 0.000009 0.000187 9.327617 0.002999 0.000840 0.000148 4 O 0.015269 -0.004007 0.002999 8.559382 0.060115 -0.033067 5 N -0.017628 -0.001523 0.000840 0.060115 6.863456 -0.361888 6 N -0.005699 -0.002069 0.000148 -0.033067 -0.361888 7.612582 7 N 0.000185 -0.000295 0.001334 -0.005222 0.069091 -0.021690 8 N -0.237591 0.000201 -0.000030 0.045113 -0.010811 0.003474 9 N 0.000057 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.006983 -0.002357 0.001510 0.019783 0.026700 0.245732 11 C -0.011617 -0.009567 -0.016608 -0.030966 0.211604 -0.172014 12 C 0.248666 -0.063435 -0.000597 -0.000722 -0.473859 -0.180421 13 C 0.132402 -0.103071 -0.041382 0.019974 -0.187825 0.039974 14 C 0.272527 -0.030117 0.003636 -0.066772 -0.009458 -0.054619 15 C -0.170296 -0.028978 -0.003270 0.111365 -0.010153 -0.002405 16 C -1.876211 0.027629 0.000158 0.048883 0.002266 -0.006008 17 C -3.666238 -0.002230 -0.000004 -0.066206 0.000052 0.025084 18 C 3.099592 0.005727 0.000015 -0.032275 0.012503 -0.020265 19 C -0.017780 -0.000000 -0.000000 -0.000474 -0.000262 0.000282 20 C 0.320618 -0.000035 -0.000002 0.006311 0.002201 -0.001945 21 C -0.257373 -0.000024 0.000000 0.000139 -0.000315 0.002072 22 C -0.039528 -0.000003 -0.000000 0.003015 -0.000479 0.000303 23 C -0.042773 -0.000002 0.000000 0.000923 -0.000867 0.000617 24 C -0.066174 -0.000003 0.000002 -0.004198 0.001079 -0.000789 25 C 0.358976 0.000080 -0.000003 0.035135 0.000144 -0.009805 26 C -0.046276 0.047706 -0.068510 -0.097486 0.013034 0.157823 27 C 0.054830 0.016284 -0.023919 -0.037324 0.224334 0.070462 28 C 0.022970 -0.004418 0.292063 0.082577 0.095164 -0.009986 29 C -0.006648 0.083147 -0.183035 0.030234 0.032998 0.016075 30 C -0.024489 -0.009570 0.034641 -0.016289 0.038817 -0.014081 31 C -0.110057 0.145570 0.018596 -0.065365 0.102232 0.003305 32 H 0.000508 -0.000051 -0.000046 0.001334 0.019690 -0.049127 33 H -0.000307 0.003787 -0.002095 -0.001870 -0.073076 0.008393 34 H -0.002445 -0.002090 0.000533 -0.015882 -0.098583 0.140244 35 H -0.168304 0.016500 0.000173 -0.012048 -0.000934 -0.008456 36 H -0.197845 -0.000041 -0.000000 0.000006 -0.000947 0.000601 37 H 0.013176 0.000003 0.000000 -0.000330 0.000343 -0.000148 38 H 0.000647 -0.000000 0.000000 0.000043 0.000003 0.000006 39 H 0.000065 0.000000 -0.000000 -0.000386 -0.000133 0.000463 40 H 0.003686 0.000057 -0.000012 0.003225 0.004949 -0.009881 41 H -0.000042 -0.001333 -0.024950 -0.004909 0.014465 -0.016937 42 H 0.000033 -0.001492 -0.015291 -0.000563 -0.000051 -0.000180 43 H 0.001057 -0.025745 -0.001564 0.000177 -0.001570 0.000278 44 H -0.003762 0.002229 -0.000100 0.006091 0.022571 -0.019332 45 H -0.106800 -0.002429 0.000035 -0.001324 -0.073624 0.042501 46 H -0.004474 -0.001807 0.000613 -0.014244 -0.003252 0.002466 47 H -0.011530 0.000483 -0.000188 -0.000104 -0.000654 0.000532 48 H -0.001217 0.003849 -0.001156 0.005961 0.002042 -0.002251 7 8 9 10 11 12 1 S 0.000185 -0.237591 0.000057 0.006983 -0.011617 0.248666 2 F -0.000295 0.000201 0.000000 -0.002357 -0.009567 -0.063435 3 F 0.001334 -0.000030 0.000000 0.001510 -0.016608 -0.000597 4 O -0.005222 0.045113 0.000000 0.019783 -0.030966 -0.000722 5 N 0.069091 -0.010811 0.000000 0.026700 0.211604 -0.473859 6 N -0.021690 0.003474 0.000000 0.245732 -0.172014 -0.180421 7 N 7.025454 -0.000565 0.000000 0.279827 0.047664 0.074932 8 N -0.000565 7.147705 0.000035 0.001821 0.006326 0.208197 9 N 0.000000 0.000035 7.041907 0.000000 -0.000000 -0.000003 10 C 0.279827 0.001821 0.000000 5.094335 -0.336295 -0.051596 11 C 0.047664 0.006326 -0.000000 -0.336295 6.656211 -1.382167 12 C 0.074932 0.208197 -0.000003 -0.051596 -1.382167 14.762922 13 C 0.005316 -0.021147 -0.000008 -0.055307 0.429483 -2.999443 14 C 0.008547 -0.303789 0.000027 -0.034450 -0.055885 1.010949 15 C 0.000551 0.150214 -0.000000 0.000967 -0.014307 -0.188260 16 C 0.004125 0.428867 -0.000173 -0.020709 0.024283 0.234491 17 C -0.000488 0.122980 -0.000193 -0.005506 0.006013 -0.099230 18 C 0.001008 -0.319947 -0.004307 0.001924 -0.014510 -0.137197 19 C -0.000003 -0.001602 -0.364078 -0.000237 0.000081 0.001241 20 C 0.000119 -0.231039 0.032693 -0.000687 0.000238 0.002051 21 C -0.000077 -0.102494 0.002242 -0.000740 0.000093 -0.006853 22 C -0.000016 -0.030431 -0.053570 -0.000140 0.000277 0.005322 23 C 0.000005 0.019552 0.698019 -0.000142 -0.000177 0.007155 24 C -0.000014 0.048429 -0.033493 -0.000979 0.001648 -0.003989 25 C -0.000094 0.122140 0.004686 0.003788 -0.000283 0.043479 26 C -0.012594 0.040126 -0.000003 0.032165 0.321592 -2.331966 27 C -0.002361 -0.039192 0.000001 0.054825 -0.039204 -1.602113 28 C 0.020659 -0.005072 0.000000 0.031811 -0.211998 0.288992 29 C -0.011926 0.000889 -0.000000 -0.000942 0.079534 -0.294363 30 C 0.007171 -0.009603 0.000000 0.003382 -0.055442 -0.538985 31 C -0.002018 -0.002929 -0.000000 0.003438 -0.023943 -0.848860 32 H -0.023598 0.000220 0.000000 0.413413 -0.035224 0.060893 33 H -0.012448 0.000262 0.000000 -0.035265 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-0.004474 -0.011530 -0.001217 2 F -0.025745 0.002229 -0.002429 -0.001807 0.000483 0.003849 3 F -0.001564 -0.000100 0.000035 0.000613 -0.000188 -0.001156 4 O 0.000177 0.006091 -0.001324 -0.014244 -0.000104 0.005961 5 N -0.001570 0.022571 -0.073624 -0.003252 -0.000654 0.002042 6 N 0.000278 -0.019332 0.042501 0.002466 0.000532 -0.002251 7 N 0.000176 -0.008251 0.006430 0.000067 0.000050 0.000159 8 N -0.000192 0.019676 -0.045826 -0.017970 0.012051 0.008694 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000108 0.003173 -0.033406 -0.001567 0.000249 0.001192 11 C 0.000154 0.055916 0.020498 0.005720 -0.001065 -0.010280 12 C 0.003229 0.464792 0.138575 -0.033794 -0.030945 0.026748 13 C 0.004174 -0.192368 -0.033845 -0.015643 -0.022633 0.000219 14 C -0.002668 0.035533 0.077539 0.004657 -0.102772 -0.148722 15 C 0.003634 0.007242 -0.079250 0.316162 0.551338 0.509602 16 C -0.002853 -0.001574 0.229755 0.040413 0.011418 -0.095583 17 C -0.000051 -0.003157 0.071857 -0.006077 0.019399 -0.008583 18 C -0.000511 -0.000053 -0.087873 -0.018640 -0.044796 0.003288 19 C 0.000000 0.000091 0.001702 0.000068 -0.000015 -0.000005 20 C -0.000023 -0.001448 0.006099 -0.002392 -0.004165 0.003175 21 C -0.000015 -0.000474 0.003266 0.002537 -0.002210 0.000174 22 C -0.000001 -0.000058 -0.001389 0.000800 -0.000275 0.000077 23 C 0.000001 0.000027 0.005293 0.001218 -0.000202 -0.000145 24 C 0.000007 0.000668 0.005500 -0.000216 0.002208 -0.001690 25 C 0.000026 0.000489 -0.017520 0.007265 0.002129 -0.002720 26 C -0.005950 -0.021353 -0.067214 0.060214 0.019494 -0.010265 27 C 0.012993 -0.022603 0.021103 0.014518 -0.002824 0.034147 28 C -0.008179 -0.008620 0.004956 -0.010898 -0.008411 -0.005357 29 C -0.100789 0.008806 -0.000436 -0.003604 0.003165 0.013985 30 C 0.401476 0.035046 -0.013217 0.002093 0.004718 0.023348 31 C -0.028521 0.019432 -0.031861 -0.002690 0.017276 0.062386 32 H -0.000049 0.002206 -0.006148 -0.000135 0.000011 0.000039 33 H -0.000476 -0.022814 0.019239 0.000240 -0.000313 -0.000650 34 H 0.000147 -0.010000 0.040311 0.014382 0.000603 -0.006241 35 H -0.006186 -0.028350 0.032436 0.007916 -0.034452 -0.017319 36 H -0.000003 -0.000805 -0.001631 -0.000615 0.001300 -0.000392 37 H 0.000000 0.000231 0.000641 0.000413 -0.000367 0.000005 38 H 0.000000 -0.000009 -0.000195 -0.000046 0.000032 0.000000 39 H -0.000000 -0.000004 0.000023 0.000317 -0.000042 -0.000026 40 H 0.000004 0.001031 -0.005854 -0.009289 0.002174 0.001390 41 H 0.001227 0.000979 -0.006740 -0.001654 -0.000176 -0.001083 42 H -0.000210 -0.000004 -0.000327 -0.000087 0.000074 -0.000788 43 H 0.687875 -0.002809 0.000643 0.000290 0.000234 -0.001695 44 H -0.002809 0.753760 -0.119677 -0.003728 0.001552 0.003717 45 H 0.000643 -0.119677 0.863366 0.009203 -0.004515 -0.006578 46 H 0.000290 -0.003728 0.009203 0.679396 -0.026454 -0.053418 47 H 0.000234 0.001552 -0.004515 -0.026454 0.619755 -0.007649 48 H -0.001695 0.003717 -0.006578 -0.053418 -0.007649 0.652662 Mulliken charges: 1 1 S -0.783611 2 F -0.304376 3 F -0.302347 4 O -0.546019 5 N 0.507198 6 N -0.370355 7 N -0.453400 8 N -0.018270 9 N -0.314118 10 C 0.358391 11 C 0.200446 12 C -0.508499 13 C -0.045580 14 C -0.090731 15 C -0.433019 16 C 1.204203 17 C 0.682212 18 C -0.322920 19 C -0.834582 20 C 0.798997 21 C -0.197566 22 C -0.349456 23 C 1.217396 24 C -0.511030 25 C 0.024946 26 C 0.523856 27 C -0.318884 28 C -0.082443 29 C 0.173315 30 C -0.335693 31 C 0.214909 32 H -0.011056 33 H 0.017457 34 H 0.568889 35 H 0.084182 36 H 0.013531 37 H 0.011894 38 H 0.051145 39 H 0.065201 40 H -0.038604 41 H 0.012773 42 H 0.071253 43 H 0.072365 44 H 0.026097 45 H 0.146712 46 H 0.061727 47 H 0.036511 48 H 0.026954 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.783611 2 F -0.304376 3 F -0.302347 4 O 0.022870 5 N 0.507198 6 N -0.370355 7 N -0.453400 8 N -0.018270 9 N -0.314118 10 C 0.347335 11 C 0.217903 12 C -0.335690 13 C -0.045580 14 C -0.006549 15 C -0.307827 16 C 1.204203 17 C 0.695743 18 C -0.322920 19 C -0.834582 20 C 0.798997 21 C -0.185672 22 C -0.298311 23 C 1.217396 24 C -0.445829 25 C -0.013658 26 C 0.523856 27 C -0.306111 28 C -0.082443 29 C 0.244568 30 C -0.263329 31 C 0.214909 Electronic spatial extent (au): = 99747.3126 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7964 Y= 0.8448 Z= -2.9961 Tot= 12.2002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.8554 YY= -194.0533 ZZ= -233.4062 XY= -96.2258 XZ= -88.7521 YZ= -4.0399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5829 YY= 16.3850 ZZ= -22.9679 XY= -96.2258 XZ= -88.7521 YZ= -4.0399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -313.8319 YYY= -5088.7155 ZZZ= -3916.4877 XYY= -992.7417 XXY= -1698.2751 XXZ= -1226.9221 XZZ= -990.3369 YZZ= -1548.7671 YYZ= -1176.4119 XYZ= -555.1399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4241.8064 YYYY= -93433.8687 ZZZZ= -58873.8873 XXXY= -2281.8959 XXXZ= -2896.5783 YYYX= -11544.5429 YYYZ= -26961.2150 ZZZX= -12297.5716 ZZZY= -23936.0282 XXYY= -16304.2349 XXZZ= -11027.0560 YYZZ= -21507.1720 XXYZ= -8518.1471 YYXZ= -4901.8263 ZZXY= -5386.0796 N-N= 3.134940612636D+03 E-N=-1.047686803709D+04 KE= 1.788444266327D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\27-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S,0,- 2.995908,7.980903,6.702271\F,0,-2.021073,10.794848,2.82487\F,0,2.45600 3,9.486253,0.047736\O,0,1.048789,8.394538,4.499217\N,0,1.08511,11.1530 78,5.099841\N,0,2.101563,10.866819,5.939412\N,0,2.715605,12.471325,4.4 66384\N,0,-0.528668,7.361636,6.475024\N,0,3.815389,4.272246,11.916709\ C,0,3.051861,11.68426,5.520923\C,0,1.469572,12.101881,4.22725\C,0,-0.1 45206,10.402451,5.142132\C,0,-0.085432,9.167044,4.200851\C,0,-1.387756 ,8.319434,4.369445\C,0,-1.374616,7.097054,3.444431\C,0,-1.518757,7.871 974,5.797057\C,0,-2.201515,7.295685,8.059295\C,0,-0.887686,7.036532,7. 763087\C,0,3.017361,4.743807,11.213988\C,0,0.112754,6.45384,8.663787\C ,0,-0.089392,6.421224,10.051808\C,0,0.857902,5.858349,10.892275\C,0,2. 035993,5.32236,10.351025\C,0,2.253841,5.357318,8.9665\C,0,1.297089,5.9 19454,8.134983\C,0,0.058482,9.646032,2.765253\C,0,1.199052,9.328126,2. 028193\C,0,1.343974,9.807275,0.734077\C,0,0.385402,10.606025,0.12639\C ,0,-0.757882,10.929727,0.85125\C,0,-0.900402,10.449181,2.143916\H,0,4. 021022,11.71745,5.999919\H,0,0.817811,12.487734,3.456414\H,0,0.858015, 7.949086,5.349003\H,0,-2.243732,8.952912,4.122441\H,0,-2.739549,7.1027 87,8.976851\H,0,-0.985792,6.855633,10.483151\H,0,0.698124,5.838346,11. 965389\H,0,3.166898,4.942144,8.552156\H,0,1.45718,5.942067,7.062403\H, 0,1.969915,8.712423,2.474866\H,0,0.533517,10.963864,-0.886767\H,0,-1.5 39961,11.550722,0.427233\H,0,-0.972773,11.058201,4.869079\H,0,-0.28177 2,10.0764,6.174459\H,0,-0.49457,6.482807,3.647958\H,0,-2.270153,6.4896 42,3.598488\H,0,-1.344986,7.410122,2.397531\\Version=ES64L-G16RevA.03\ HF=-1794.6580161\RMSD=5.529e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 1 days 7 hours 51 minutes 15.7 seconds. Elapsed time: 0 days 7 hours 58 minutes 31.9 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 27 03:41:03 2024.