Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-20060.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= 20062. 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 23-Aug-2025 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=aceto nitrile) ---------------------------------------------------------------------- 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=2,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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 0.76358 -1.59531 2.5601 F -3.57267 -1.27225 1.66672 F -6.95021 -1.30732 -1.57107 O -0.92617 0.48828 -1.18949 N -2.33724 2.04523 0.85596 N 1.5523 -0.73109 0.28056 N -2.05618 2.82522 -0.21136 N -3.81378 3.66075 0.92664 N 8.53633 1.81223 -1.36895 C -1.59877 -0.11359 -0.1114 C -0.84205 -1.43683 0.23054 C -1.56581 0.84315 1.10409 C -3.04914 -0.44139 -0.49267 C -0.67596 -2.3186 -1.01013 C 0.49708 -1.19852 0.87667 C -3.96446 -0.99894 0.40176 C -3.51998 -0.19306 -1.78436 C 2.6346 -0.6508 1.12894 C -5.27587 -1.29903 0.07113 C -4.8278 -0.477 -2.16657 C -3.38677 2.55552 1.51853 C 2.38895 -1.07835 2.41114 C -5.68524 -1.02616 -1.22582 C 3.90928 -0.13116 0.61246 C -2.97189 3.77737 -0.12681 C 5.07162 -0.10971 1.39918 C 3.97486 0.35946 -0.70056 C 6.26175 0.38869 0.89583 C 5.1601 0.85993 -1.21573 C 6.3132 0.87818 -0.41828 C 7.53859 1.39283 -0.9422 H -1.46404 -1.96596 0.95891 H -0.5288 1.1316 1.29385 H -1.9744 0.36904 1.99621 H -0.04211 -1.82217 -1.74641 H -1.64687 -2.5294 -1.46563 H -0.21239 -3.26923 -0.7339 H -1.1871 1.43008 -1.20169 H -2.82693 0.2286 -2.50349 H -5.94963 -1.72986 0.80207 H -5.1799 -0.27971 -3.1728 H -3.79332 2.10192 2.41173 H 3.05831 -1.11429 3.25871 H -3.02426 4.57991 -0.84986 H 5.05435 -0.48973 2.4152 H 3.07859 0.34323 -1.31023 H 7.15385 0.39948 1.51284 H 5.19879 1.23804 -2.23184 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595307 2.560100 2 9 0 -3.572669 -1.272251 1.666718 3 9 0 -6.950208 -1.307324 -1.571067 4 8 0 -0.926173 0.488281 -1.189494 5 7 0 -2.337240 2.045235 0.855956 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056177 2.825215 -0.211359 8 7 0 -3.813780 3.660745 0.926640 9 7 0 8.536329 1.812226 -1.368954 10 6 0 -1.598768 -0.113592 -0.111401 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565810 0.843145 1.104092 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318603 -1.010134 15 6 0 0.497081 -1.198522 0.876671 16 6 0 -3.964459 -0.998944 0.401764 17 6 0 -3.519976 -0.193056 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299029 0.071128 20 6 0 -4.827798 -0.476998 -2.166570 21 6 0 -3.386770 2.555519 1.518530 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909275 -0.131163 0.612462 25 6 0 -2.971892 3.777372 -0.126812 26 6 0 5.071615 -0.109713 1.399182 27 6 0 3.974862 0.359456 -0.700555 28 6 0 6.261754 0.388687 0.895830 29 6 0 5.160098 0.859925 -1.215732 30 6 0 6.313195 0.878183 -0.418284 31 6 0 7.538589 1.392827 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974404 0.369043 1.996208 35 1 0 -0.042108 -1.822174 -1.746414 36 1 0 -1.646870 -2.529400 -1.465634 37 1 0 -0.212391 -3.269225 -0.733904 38 1 0 -1.187104 1.430077 -1.201686 39 1 0 -2.826933 0.228599 -2.503492 40 1 0 -5.949626 -1.729862 0.802069 41 1 0 -5.179905 -0.279708 -3.172796 42 1 0 -3.793318 2.101922 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024259 4.579914 -0.849859 45 1 0 5.054349 -0.489727 2.415195 46 1 0 3.078593 0.343233 -1.310225 47 1 0 7.153846 0.399478 1.512838 48 1 0 5.198788 1.238042 -2.231843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297523 0.000000 5 N 5.076688 3.631712 6.197545 2.932419 0.000000 6 N 2.562274 5.336624 8.720845 3.129015 4.813270 7 N 5.930687 4.755644 6.548147 2.773971 1.351490 8 N 7.158668 4.994026 6.384155 4.783391 2.189758 9 N 9.352236 12.859127 15.798901 9.556358 11.101307 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673157 2.969669 6.385353 2.407405 1.449723 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146381 7.839986 3.023242 4.307640 16 C 5.231486 1.352148 3.591916 3.738331 3.481545 17 C 6.260155 3.616268 3.612974 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399056 5.662355 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355566 4.136317 4.658348 21 C 5.961514 3.835146 6.096331 4.202547 1.341979 22 C 1.712089 6.011044 10.155306 5.138960 5.874714 23 C 7.499630 3.590307 1.341040 4.994356 4.997639 24 C 3.978994 7.641533 11.139099 5.197337 6.619286 25 C 7.073821 5.392251 6.615664 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734987 27 C 4.976473 8.076613 11.085716 4.927048 6.716190 28 C 6.077492 10.003442 13.546881 7.484971 8.757194 29 C 6.293998 9.440122 12.307833 6.097664 7.868096 30 C 6.766618 10.329662 13.491598 7.290764 8.821322 31 C 8.191201 11.720459 14.751662 8.516546 10.059374 32 H 2.768308 2.329922 6.077217 3.305788 4.106431 33 H 3.272562 3.896493 7.442485 2.595914 2.072905 34 H 3.416609 2.314489 6.347778 3.355846 2.059477 35 H 4.387103 4.941330 6.929478 2.535731 5.195846 36 H 4.784281 3.885969 5.443343 3.114812 5.176261 37 H 3.821647 4.587195 7.067395 3.851740 5.940212 38 H 5.206646 4.606652 6.390866 0.977350 2.436211 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609881 5.841366 5.225284 41 H 8.361934 5.195117 2.599135 4.755789 5.451325 42 H 5.869997 3.462481 6.119772 4.877827 2.131623 43 H 2.446471 6.821239 11.114607 6.183111 6.698343 44 H 8.006805 6.393884 7.112861 4.610724 3.131517 45 H 4.433281 8.694711 12.675494 7.051023 7.968240 46 H 4.908831 7.463998 10.167066 4.009210 6.076216 47 H 6.775794 10.857094 14.537812 8.520399 9.655088 48 H 7.117698 9.921633 12.430351 6.258097 8.183995 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964225 2.254400 0.000000 9 N 7.613546 10.703614 12.696927 0.000000 10 C 3.234833 2.975870 4.497714 10.392805 0.000000 11 C 2.496692 4.453586 5.941467 10.053296 1.562213 12 C 3.588735 2.428883 3.608840 10.445491 1.547209 13 C 4.674938 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385343 7.024930 10.102409 2.553699 15 C 1.298969 4.888087 6.496037 8.873384 2.558504 16 C 5.524583 4.317598 4.691578 12.934752 2.577534 17 C 5.502847 3.704997 4.720978 12.228991 2.548755 18 C 1.377522 5.990192 7.759631 6.865595 4.443917 19 C 6.854943 5.239810 5.241084 14.231323 3.867771 20 C 6.838026 4.733851 5.264703 13.582217 3.844791 21 C 6.060426 2.199029 1.324461 12.290254 3.602469 22 C 2.315154 6.471049 7.945857 7.773982 4.816207 23 C 7.398526 5.388168 5.486581 14.502758 4.332895 24 C 2.454674 6.708612 8.609463 5.395591 5.555432 25 C 6.400038 1.323739 1.353565 11.740693 4.126174 26 C 3.744735 7.874837 9.663845 4.833288 6.839290 27 C 2.832085 6.533966 8.614477 4.833661 5.624609 28 C 4.879699 8.737878 10.593569 3.511325 7.940693 29 C 4.217399 7.546241 9.641827 3.511309 6.917337 30 C 5.073885 8.595356 10.588064 2.592014 7.979784 31 C 6.468530 9.728587 11.726564 1.163399 9.297893 32 H 3.329168 4.967446 6.097716 10.940799 2.143591 33 H 2.971086 2.732557 4.162031 9.472612 2.161034 34 H 4.073250 3.303456 3.919513 11.130256 2.194551 35 H 2.800214 5.292551 7.171689 9.324212 2.831203 36 H 4.064204 5.514766 6.981144 11.070529 2.769908 37 H 3.253516 6.388646 7.984478 10.137284 3.502509 38 H 3.791044 1.918970 4.050318 9.732377 1.934193 39 H 5.277271 3.548289 4.951697 11.529040 2.710643 40 H 7.586063 6.077393 5.799655 15.069924 4.730404 41 H 7.579705 5.307385 5.847978 13.991609 4.714263 42 H 6.414318 3.228223 2.153102 12.899524 4.011329 43 H 3.359212 7.329329 8.687068 7.745218 5.835018 44 H 7.101373 2.103291 2.150387 11.898603 4.960478 45 H 4.108443 8.273283 9.903834 5.634089 7.126649 46 H 2.452417 5.808064 7.969583 5.652280 4.850111 47 H 5.845859 9.678924 11.457238 3.494545 8.916818 48 H 4.846293 7.696492 9.852507 3.494774 7.247755 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157609 3.104847 1.395951 3.814343 4.491181 17 C 3.574644 3.638082 1.397079 3.633983 4.922276 18 C 3.675874 4.458239 5.914249 4.279831 2.220948 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804225 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587008 6.197632 4.757830 2.438891 23 C 5.074063 5.088470 2.797945 5.177824 6.532326 24 C 4.942240 5.582789 7.052455 5.333108 3.584987 25 C 5.643745 3.478776 4.235296 6.573621 6.148193 26 C 6.172392 6.711961 8.344807 6.612001 4.731267 27 C 5.224580 5.847200 7.072568 5.375680 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587305 7.114753 8.343133 6.648671 5.509908 30 C 7.548365 8.024810 9.455166 7.708304 6.310055 31 C 8.922859 9.347703 10.754836 9.014325 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107542 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089767 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538463 1.091014 2.749589 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164319 4.703356 4.012734 1.093104 2.717556 38 H 3.223274 2.409257 2.733546 3.788214 3.750411 39 H 3.766740 3.870757 2.131121 3.653089 4.950883 40 H 5.147799 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427737 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464104 7.199071 5.798116 3.498729 44 H 6.490803 4.461888 5.034050 7.289016 6.983628 45 H 6.359031 6.879102 8.609563 6.921998 4.861907 46 H 4.573186 5.258262 6.231627 4.612164 3.718027 47 H 8.303656 8.740499 10.432166 8.663668 6.875379 48 H 7.050532 7.552761 8.594974 6.975307 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371954 0.000000 18 C 6.648121 6.824631 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770292 4.299012 6.832942 4.530034 4.985247 22 C 6.664059 7.300778 1.373746 8.017093 8.567290 23 C 2.368726 2.386296 8.654795 1.387126 1.386290 24 C 7.924211 7.806559 1.470229 9.274903 9.174915 25 C 4.906911 4.337299 7.253847 5.578292 5.069977 26 C 9.134342 9.162823 2.510949 10.499935 10.528431 27 C 8.129771 7.592925 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780363 11.689536 11.537152 29 C 9.451414 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985238 4.273612 11.801957 11.358466 31 C 11.825689 11.203398 5.702207 13.133288 12.566736 32 H 2.738176 3.859478 4.307831 3.970260 4.827055 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893779 4.122797 4.799491 4.169900 5.117261 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011414 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152992 3.867117 8.657950 1.083439 3.411889 41 H 3.843447 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790496 7.109227 4.386668 5.355543 43 H 7.582530 8.339971 2.220424 8.924875 9.593254 44 H 5.794324 4.888791 7.956042 6.362384 5.528005 45 H 9.254842 9.552138 2.745106 10.623701 10.892638 46 H 7.371359 6.637283 2.671093 8.625671 7.994819 47 H 11.260851 11.187185 4.655543 12.627797 12.564476 48 H 9.793114 8.846758 4.630079 11.020837 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827611 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625304 7.948184 0.000000 26 C 8.869159 3.026385 11.110377 1.403717 9.062896 27 C 7.996290 3.776907 9.773098 1.403219 7.763293 28 C 9.908427 4.409872 12.216133 2.425840 9.888842 29 C 9.132370 4.958866 11.008125 2.426748 8.707842 30 C 10.032648 5.218558 12.175431 2.803578 9.731551 31 C 11.259242 6.623473 13.446250 4.232192 10.808382 32 H 4.945083 4.212170 4.845076 5.688502 6.036412 33 H 3.200939 3.826942 6.131360 4.664266 3.871316 34 H 2.646437 4.615840 5.108658 6.064869 4.137500 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005554 4.632295 5.935098 5.352407 7.591965 38 H 3.674878 5.668586 5.125128 5.630425 3.138569 39 H 4.680239 7.284718 3.372951 7.430686 4.273571 40 H 5.044407 8.517359 2.162736 9.989480 6.329245 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952308 5.157140 8.219123 3.150569 43 H 7.618057 1.080610 9.826927 2.948438 8.470741 44 H 3.136695 8.482506 6.216935 8.509202 1.081486 45 H 9.018316 2.729625 11.352689 2.165550 9.438775 46 H 7.395741 4.042900 8.870578 2.147512 7.057064 47 H 10.758863 5.069039 13.205107 3.408738 10.799500 48 H 9.461123 5.900688 11.162473 3.409932 8.811320 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412601 2.411754 1.403263 1.402102 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808401 6.143538 8.076899 7.522894 8.394715 33 H 5.737300 4.985664 6.842659 6.223776 7.057516 34 H 7.087456 6.531951 8.309363 7.839556 8.647155 35 H 6.243193 4.689283 7.183873 5.876923 7.031766 36 H 7.694160 6.366687 8.754318 7.608205 8.721880 37 H 6.515619 5.540896 7.612549 6.793061 7.738468 38 H 6.950326 5.295588 7.808300 6.372774 7.561269 39 H 8.816597 7.037906 9.704909 8.114774 9.397446 40 H 11.155679 10.252736 12.394145 11.584666 12.596346 41 H 11.226110 9.504224 12.161909 10.585109 11.875159 42 H 9.192585 8.547932 10.312013 9.739852 10.566368 43 H 2.918971 4.322933 4.254898 5.323122 5.299478 44 H 9.622576 8.174488 10.336530 8.997549 10.053712 45 H 1.084892 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084094 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875172 2.148197 3.410812 1.084874 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375617 3.252961 0.000000 34 H 10.008967 2.605516 1.778922 0.000000 35 H 8.273449 3.059628 4.266716 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526875 1.776026 37 H 9.047420 2.476031 4.855839 4.878032 1.774297 38 H 8.729630 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581902 3.540351 40 H 13.954412 4.494530 6.149403 4.651211 6.434443 41 H 13.020484 5.807068 6.601174 6.116757 5.550741 42 H 11.839080 4.907536 3.584446 2.546366 6.838150 43 H 6.633713 5.144526 4.666054 5.396519 5.930005 44 H 11.033576 6.968098 4.765887 5.189771 7.119253 45 H 4.581220 6.840284 5.920952 7.093406 6.713291 46 H 4.596591 5.578250 4.518410 6.038704 3.823352 47 H 2.676191 8.953779 7.720558 9.141090 8.206108 48 H 2.676154 8.052318 6.726599 8.371754 6.088313 36 37 38 39 40 36 H 0.000000 37 H 1.772146 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498564 4.300578 42 H 6.410176 7.181037 4.505610 5.348147 4.682227 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338407 3.663386 4.659118 7.148420 45 H 8.007961 6.736541 7.464798 9.317944 11.190513 46 H 5.532285 4.920627 4.403315 6.025966 9.500960 47 H 9.741777 8.530456 8.831887 10.759928 13.294369 48 H 7.851352 7.200009 6.471300 8.093514 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227499 0.000000 43 H 10.484703 7.616182 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662320 9.219429 2.255161 10.080960 0.000000 46 H 8.488817 8.010563 4.795824 7.443534 4.298394 47 H 13.211278 11.115158 4.702440 11.253986 2.452105 48 H 10.531202 10.157119 6.345175 8.983123 4.959941 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 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): 0.2743425 0.0623746 0.0594906 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 3090.8710968307 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.15D-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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2025 888. Error on total polarization charges = 0.02067 SCF Done: E(RAPF) = -1794.60622814 A.U. after 15 cycles NFock= 15 Conv=0.66D-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 0.12748899D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2025 888. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 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 136 NMult 120 NNew 16 Iteration 7 Dimension 140 NMult 136 NNew 4 Iteration 8 Dimension 144 NMult 140 NNew 4 Iteration 9 Dimension 146 NMult 144 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -2.3267 -0.9057 1.0413 7.3182 0.7281 2 0.5782 -0.0130 0.2959 0.4220 0.0472 3 0.7738 0.2149 -0.1225 0.6600 0.0774 4 -0.5760 -0.0187 -0.1107 0.3444 0.0414 5 -0.5256 -0.0760 0.0318 0.2830 0.0343 6 0.5888 0.1929 -0.2057 0.4262 0.0540 7 0.3552 -0.0321 0.2581 0.1938 0.0248 8 -0.5588 -0.3919 0.6856 0.9359 0.1218 9 0.4970 -0.0529 0.1551 0.2738 0.0362 10 -0.6024 0.0975 -0.4902 0.6127 0.0816 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3470 0.1350 -0.1555 0.1628 0.7273 2 -0.0966 0.0024 -0.0500 0.0118 0.0471 3 -0.1360 -0.0379 0.0213 0.0204 0.0773 4 0.1042 0.0033 0.0211 0.0113 0.0418 5 0.0961 0.0133 -0.0056 0.0094 0.0345 6 -0.1122 -0.0368 0.0392 0.0155 0.0543 7 -0.0685 0.0063 -0.0508 0.0073 0.0254 8 0.1095 0.0764 -0.1341 0.0358 0.1223 9 -0.0983 0.0095 -0.0303 0.0107 0.0359 10 0.1205 -0.0196 0.0986 0.0246 0.0823 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0887 1.5425 1.1433 2 0.2144 -0.4298 -0.3080 3 0.1523 -0.4734 -0.4263 4 -0.3016 0.7704 0.4477 5 0.0569 0.4698 0.2891 6 0.1506 -0.6659 -0.4509 7 0.0259 -0.1488 -0.0590 8 -0.3156 1.8609 0.8627 9 -0.0410 0.2950 -0.0434 10 -0.3115 -1.1286 -0.2692 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.1320 -0.1243 -0.5600 1.1746 -0.9825 0.2012 2 -0.4143 0.0291 -0.2060 -0.0137 -0.0874 0.1562 3 -1.3766 0.0327 0.0123 -0.3365 0.3479 0.0304 4 -0.5933 -0.0214 0.4188 0.0913 -0.6288 -0.3577 5 0.6041 0.0218 0.0723 0.1756 -0.2992 -0.1670 6 -1.3615 0.0266 -0.0054 -0.3898 0.4153 0.0429 7 0.2819 -0.0557 0.1330 -0.0222 0.3936 0.0448 8 1.2755 -0.0174 -0.0867 0.6301 -1.2689 -0.0412 9 -1.2415 0.0286 -0.1030 -0.1487 -0.4664 0.0007 10 0.3346 -0.0082 0.1768 -0.2225 0.5661 -0.0126 <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 -46.4873 104.0897 -59.2338 -0.5438 90.03 2 32.1899 -44.4219 -14.4656 -8.8992 95.85 3 29.8790 -53.8307 -23.7672 -15.9063 97.29 4 31.4244 -119.8458 12.3721 -25.3498 101.19 5 14.7298 -21.7774 46.1643 13.0389 79.22 6 12.7945 -44.8120 -5.3026 -12.4400 95.66 7 1.2775 -5.4638 5.2373 0.3503 88.82 8 70.3845 -127.3126 27.4872 -9.8137 91.19 9 23.2877 1.3796 4.4023 9.6899 74.80 10 -27.1560 -77.3243 -44.3185 -49.5996 102.87 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 -145.8896 987.9030 -841.9223 0.0304 2 -87.6472 -3.9464 64.4518 -9.0473 3 -83.3657 71.9442 -36.9209 -16.1141 4 -122.8515 10.1666 35.0581 -25.8756 5 21.1530 25.2392 -6.4922 13.3000 6 -62.7121 90.8202 -65.5910 -12.4943 7 -6.4961 -3.3794 10.7707 0.2984 8 -124.7038 515.7470 -418.3019 -9.0862 9 14.4169 11.0393 4.7602 10.0721 10 -132.6894 77.8161 -93.3258 -49.3997 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8074 -0.1223 -0.1620 1.0916 0.7277 2 -0.0559 -0.0000 -0.0148 0.0707 0.0471 3 -0.1052 -0.0081 -0.0026 0.1160 0.0773 4 -0.0600 -0.0001 -0.0023 0.0624 0.0416 5 -0.0505 -0.0010 -0.0002 0.0517 0.0344 6 -0.0661 -0.0071 -0.0081 0.0812 0.0541 7 -0.0243 -0.0002 -0.0131 0.0376 0.0251 8 -0.0612 -0.0299 -0.0919 0.1831 0.1220 9 -0.0489 -0.0005 -0.0047 0.0541 0.0361 10 -0.0726 -0.0019 -0.0483 0.1229 0.0819 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0609 eV 305.31 nm f=0.7281 =0.000 113 -> 114 0.70000 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45699395 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 4.5656 eV 271.56 nm f=0.0472 =0.000 110 -> 114 0.37329 113 -> 115 0.55265 113 -> 117 0.16874 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7851 eV 259.11 nm f=0.0774 =0.000 108 -> 114 0.12856 109 -> 114 0.12329 112 -> 114 0.66978 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9096 eV 252.53 nm f=0.0414 =0.000 107 -> 114 0.14807 109 -> 114 -0.17964 110 -> 114 0.37437 113 -> 115 -0.37465 113 -> 116 -0.10646 113 -> 117 0.31894 113 -> 118 0.12230 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9544 eV 250.25 nm f=0.0343 =0.000 106 -> 114 0.15117 108 -> 114 0.36342 109 -> 114 0.49732 112 -> 114 -0.16992 113 -> 115 -0.12759 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1762 eV 239.53 nm f=0.0540 =0.000 107 -> 114 0.12219 108 -> 114 0.11606 111 -> 114 0.66591 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2311 eV 237.01 nm f=0.0248 =0.000 111 -> 115 -0.10461 111 -> 117 0.13988 111 -> 118 -0.22044 112 -> 116 0.38187 113 -> 116 0.47110 113 -> 117 0.13829 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3099 eV 233.50 nm f=0.1218 =0.000 107 -> 114 -0.32372 108 -> 114 -0.15199 109 -> 114 0.13552 110 -> 114 0.37116 111 -> 114 0.19081 113 -> 115 -0.11929 113 -> 116 0.16724 113 -> 117 -0.31072 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3995 eV 229.62 nm f=0.0362 =0.000 107 -> 114 0.17242 108 -> 114 0.20694 109 -> 114 -0.15774 111 -> 117 -0.10771 111 -> 118 0.15749 112 -> 116 -0.31159 113 -> 116 0.40046 113 -> 117 -0.10541 113 -> 118 0.14853 113 -> 120 -0.14881 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4334 eV 228.19 nm f=0.0816 =0.000 108 -> 114 -0.28302 108 -> 115 -0.16945 109 -> 114 0.29852 109 -> 115 -0.18392 110 -> 114 -0.11669 112 -> 115 -0.19147 112 -> 116 -0.16964 113 -> 116 0.19938 113 -> 117 0.30218 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99137 -24.76202 -24.75723 -19.17700 -14.45993 Alpha occ. eigenvalues -- -14.39734 -14.36438 -14.36385 -14.36167 -10.30807 Alpha occ. eigenvalues -- -10.30432 -10.29476 -10.28015 -10.27885 -10.26157 Alpha occ. eigenvalues -- -10.25945 -10.25536 -10.25443 -10.25429 -10.24331 Alpha occ. eigenvalues -- -10.24104 -10.23436 -10.23164 -10.23098 -10.23061 Alpha occ. eigenvalues -- -10.22437 -10.22400 -10.22371 -10.21969 -10.21806 Alpha occ. eigenvalues -- -10.19158 -8.02457 -5.97029 -5.96672 -5.96434 Alpha occ. eigenvalues -- -1.27237 -1.26955 -1.12702 -1.06762 -1.00304 Alpha occ. eigenvalues -- -0.94538 -0.94273 -0.90659 -0.90557 -0.88214 Alpha occ. eigenvalues -- -0.85097 -0.83081 -0.82430 -0.79745 -0.79017 Alpha occ. eigenvalues -- -0.78965 -0.76996 -0.75177 -0.69653 -0.68115 Alpha occ. eigenvalues -- -0.66396 -0.66261 -0.66118 -0.64950 -0.62959 Alpha occ. eigenvalues -- -0.62370 -0.60936 -0.59469 -0.58141 -0.56879 Alpha occ. eigenvalues -- -0.56387 -0.55824 -0.54574 -0.53737 -0.52061 Alpha occ. eigenvalues -- -0.51871 -0.50937 -0.50079 -0.49639 -0.49521 Alpha occ. eigenvalues -- -0.48522 -0.47782 -0.46949 -0.46787 -0.45936 Alpha occ. eigenvalues -- -0.45818 -0.45424 -0.45131 -0.44829 -0.44336 Alpha occ. eigenvalues -- -0.43270 -0.42275 -0.42122 -0.41354 -0.40909 Alpha occ. eigenvalues -- -0.39799 -0.39663 -0.39033 -0.38654 -0.38202 Alpha occ. eigenvalues -- -0.38155 -0.38054 -0.37592 -0.37259 -0.36411 Alpha occ. eigenvalues -- -0.35627 -0.34627 -0.32447 -0.31594 -0.31376 Alpha occ. eigenvalues -- -0.31043 -0.30077 -0.29462 -0.29083 -0.28867 Alpha occ. eigenvalues -- -0.28194 -0.26856 -0.24467 Alpha virt. eigenvalues -- -0.07731 -0.04387 -0.03185 -0.02747 -0.02000 Alpha virt. eigenvalues -- -0.01679 -0.00404 -0.00137 0.00736 0.01107 Alpha virt. eigenvalues -- 0.01473 0.01545 0.01639 0.01841 0.02125 Alpha virt. eigenvalues -- 0.02416 0.03021 0.03222 0.03351 0.03445 Alpha virt. eigenvalues -- 0.03959 0.04077 0.04797 0.05252 0.05290 Alpha virt. eigenvalues -- 0.05598 0.05810 0.05926 0.06131 0.06794 Alpha virt. eigenvalues -- 0.07107 0.07496 0.07521 0.08125 0.08257 Alpha virt. eigenvalues -- 0.08298 0.08478 0.08944 0.09222 0.09555 Alpha virt. eigenvalues -- 0.09835 0.10143 0.10190 0.10600 0.11075 Alpha virt. eigenvalues -- 0.11223 0.11342 0.11522 0.11849 0.11971 Alpha virt. eigenvalues -- 0.12014 0.12360 0.12536 0.12672 0.12932 Alpha virt. eigenvalues -- 0.13040 0.13129 0.13183 0.13405 0.13615 Alpha virt. eigenvalues -- 0.13764 0.13842 0.13951 0.14181 0.14540 Alpha virt. eigenvalues -- 0.14623 0.14703 0.15033 0.15215 0.15420 Alpha virt. eigenvalues -- 0.15675 0.15949 0.16053 0.16468 0.16675 Alpha virt. eigenvalues -- 0.16792 0.16828 0.17018 0.17356 0.17499 Alpha virt. eigenvalues -- 0.17609 0.17999 0.18237 0.18315 0.18563 Alpha virt. eigenvalues -- 0.18589 0.18912 0.19183 0.19370 0.19544 Alpha virt. eigenvalues -- 0.19886 0.20056 0.20293 0.20461 0.20633 Alpha virt. eigenvalues -- 0.20949 0.21041 0.21508 0.21611 0.21792 Alpha virt. eigenvalues -- 0.22136 0.22347 0.22797 0.23115 0.23147 Alpha virt. eigenvalues -- 0.23487 0.23516 0.23896 0.24050 0.24276 Alpha virt. eigenvalues -- 0.24342 0.24720 0.24827 0.25004 0.25212 Alpha virt. eigenvalues -- 0.25312 0.25836 0.26133 0.26334 0.26397 Alpha virt. eigenvalues -- 0.26627 0.26753 0.26969 0.27133 0.27322 Alpha virt. eigenvalues -- 0.27415 0.27638 0.27999 0.28247 0.28392 Alpha virt. eigenvalues -- 0.28536 0.28729 0.28957 0.29117 0.29346 Alpha virt. eigenvalues -- 0.29754 0.29915 0.29995 0.30275 0.30863 Alpha virt. eigenvalues -- 0.30909 0.31104 0.31173 0.31497 0.31919 Alpha virt. eigenvalues -- 0.32033 0.32383 0.32811 0.32957 0.33201 Alpha virt. eigenvalues -- 0.33509 0.34027 0.34262 0.34363 0.34632 Alpha virt. eigenvalues -- 0.35095 0.35280 0.35454 0.35890 0.36055 Alpha virt. eigenvalues -- 0.36455 0.36853 0.37044 0.37383 0.37475 Alpha virt. eigenvalues -- 0.37699 0.38161 0.38261 0.38639 0.39174 Alpha virt. eigenvalues -- 0.39445 0.39783 0.39944 0.40250 0.40555 Alpha virt. eigenvalues -- 0.40782 0.41026 0.41263 0.41465 0.42003 Alpha virt. eigenvalues -- 0.42242 0.42363 0.42769 0.43224 0.43382 Alpha virt. eigenvalues -- 0.43649 0.44066 0.44384 0.44574 0.44941 Alpha virt. eigenvalues -- 0.45533 0.45640 0.46090 0.46529 0.46609 Alpha virt. eigenvalues -- 0.46866 0.47184 0.47373 0.47766 0.48270 Alpha virt. eigenvalues -- 0.48382 0.48530 0.49186 0.49398 0.49584 Alpha virt. eigenvalues -- 0.50547 0.50600 0.50733 0.51111 0.51715 Alpha virt. eigenvalues -- 0.51937 0.52405 0.52985 0.53101 0.53453 Alpha virt. eigenvalues -- 0.53983 0.54441 0.54588 0.54623 0.55189 Alpha virt. eigenvalues -- 0.55648 0.55908 0.56229 0.56524 0.56754 Alpha virt. eigenvalues -- 0.57346 0.57424 0.57656 0.58440 0.58920 Alpha virt. eigenvalues -- 0.59206 0.59232 0.59392 0.59578 0.59872 Alpha virt. eigenvalues -- 0.59995 0.60714 0.61220 0.61689 0.61928 Alpha virt. eigenvalues -- 0.62105 0.62311 0.62967 0.63224 0.63499 Alpha virt. eigenvalues -- 0.63819 0.64143 0.64194 0.64740 0.65124 Alpha virt. eigenvalues -- 0.65896 0.66000 0.66122 0.66519 0.66581 Alpha virt. eigenvalues -- 0.67255 0.67712 0.67776 0.68278 0.68449 Alpha virt. eigenvalues -- 0.68913 0.69080 0.69285 0.69721 0.70111 Alpha virt. eigenvalues -- 0.70340 0.70647 0.71106 0.71623 0.71706 Alpha virt. eigenvalues -- 0.71937 0.72410 0.72903 0.73056 0.73424 Alpha virt. eigenvalues -- 0.74019 0.74125 0.74361 0.74665 0.74891 Alpha virt. eigenvalues -- 0.75461 0.75555 0.76153 0.76232 0.76494 Alpha virt. eigenvalues -- 0.76988 0.77277 0.77487 0.77714 0.77892 Alpha virt. eigenvalues -- 0.78119 0.78458 0.79103 0.79285 0.79346 Alpha virt. eigenvalues -- 0.79657 0.80472 0.80749 0.80877 0.81450 Alpha virt. eigenvalues -- 0.81498 0.81598 0.81747 0.82390 0.82898 Alpha virt. eigenvalues -- 0.83533 0.83706 0.83896 0.84519 0.84862 Alpha virt. eigenvalues -- 0.84961 0.85485 0.85893 0.86256 0.86668 Alpha virt. eigenvalues -- 0.87103 0.87180 0.87884 0.88138 0.88485 Alpha virt. eigenvalues -- 0.88965 0.89130 0.89449 0.89757 0.89959 Alpha virt. eigenvalues -- 0.90188 0.90766 0.90948 0.91268 0.91494 Alpha virt. eigenvalues -- 0.91898 0.92051 0.92308 0.92686 0.92825 Alpha virt. eigenvalues -- 0.93232 0.93587 0.94131 0.94322 0.94509 Alpha virt. eigenvalues -- 0.94988 0.95646 0.96119 0.96275 0.96572 Alpha virt. eigenvalues -- 0.96758 0.96991 0.97666 0.97850 0.98222 Alpha virt. eigenvalues -- 0.98460 0.98968 0.99027 0.99909 1.00422 Alpha virt. eigenvalues -- 1.00930 1.01556 1.01703 1.02003 1.02140 Alpha virt. eigenvalues -- 1.02500 1.03261 1.03560 1.03697 1.04397 Alpha virt. eigenvalues -- 1.05115 1.05347 1.05721 1.06093 1.06946 Alpha virt. eigenvalues -- 1.07101 1.07708 1.07913 1.08747 1.09040 Alpha virt. eigenvalues -- 1.09255 1.09842 1.10532 1.10710 1.11238 Alpha virt. eigenvalues -- 1.11845 1.12047 1.12840 1.13039 1.13462 Alpha virt. eigenvalues -- 1.14254 1.14366 1.15301 1.15774 1.16053 Alpha virt. eigenvalues -- 1.16168 1.16989 1.17782 1.18254 1.19030 Alpha virt. eigenvalues -- 1.19421 1.19751 1.20266 1.21041 1.21344 Alpha virt. eigenvalues -- 1.21555 1.21738 1.22169 1.23256 1.23331 Alpha virt. eigenvalues -- 1.23529 1.23787 1.24606 1.24969 1.26415 Alpha virt. eigenvalues -- 1.26920 1.27306 1.27936 1.28077 1.28513 Alpha virt. eigenvalues -- 1.28995 1.29119 1.29512 1.30010 1.30806 Alpha virt. eigenvalues -- 1.31621 1.32021 1.32688 1.33571 1.33976 Alpha virt. eigenvalues -- 1.34139 1.34885 1.35164 1.35660 1.36781 Alpha virt. eigenvalues -- 1.37037 1.37848 1.38040 1.38689 1.39687 Alpha virt. eigenvalues -- 1.39970 1.40701 1.41916 1.42440 1.43198 Alpha virt. eigenvalues -- 1.43293 1.43340 1.43966 1.44237 1.44637 Alpha virt. eigenvalues -- 1.44902 1.45889 1.46073 1.46516 1.46678 Alpha virt. eigenvalues -- 1.47616 1.48112 1.48150 1.49202 1.50064 Alpha virt. eigenvalues -- 1.51244 1.52103 1.52590 1.53119 1.53359 Alpha virt. eigenvalues -- 1.54400 1.54593 1.55585 1.55636 1.55869 Alpha virt. eigenvalues -- 1.56929 1.58024 1.58124 1.59231 1.60505 Alpha virt. eigenvalues -- 1.60592 1.60982 1.61765 1.62205 1.63123 Alpha virt. eigenvalues -- 1.64414 1.64466 1.65921 1.66750 1.66997 Alpha virt. eigenvalues -- 1.67355 1.68587 1.69617 1.70151 1.71278 Alpha virt. eigenvalues -- 1.72075 1.73495 1.73866 1.74227 1.74825 Alpha virt. eigenvalues -- 1.75818 1.76976 1.77520 1.77962 1.78978 Alpha virt. eigenvalues -- 1.79480 1.79983 1.80759 1.80875 1.81897 Alpha virt. eigenvalues -- 1.83676 1.84679 1.84956 1.86523 1.86815 Alpha virt. eigenvalues -- 1.88025 1.89081 1.89683 1.90467 1.91595 Alpha virt. eigenvalues -- 1.92223 1.92520 1.92925 1.93918 1.95099 Alpha virt. eigenvalues -- 1.95784 1.96245 1.97707 1.98106 1.98523 Alpha virt. eigenvalues -- 1.99231 2.01052 2.01750 2.01776 2.02781 Alpha virt. eigenvalues -- 2.04045 2.04425 2.05045 2.05358 2.07537 Alpha virt. eigenvalues -- 2.08047 2.08756 2.09394 2.09831 2.10917 Alpha virt. eigenvalues -- 2.11875 2.12938 2.14382 2.15152 2.16831 Alpha virt. eigenvalues -- 2.17360 2.17750 2.19512 2.19894 2.20990 Alpha virt. eigenvalues -- 2.23205 2.24427 2.25151 2.26367 2.27051 Alpha virt. eigenvalues -- 2.27950 2.29023 2.30287 2.30893 2.31175 Alpha virt. eigenvalues -- 2.33795 2.34877 2.35595 2.36570 2.36878 Alpha virt. eigenvalues -- 2.38583 2.39381 2.40126 2.41522 2.43118 Alpha virt. eigenvalues -- 2.43562 2.45278 2.47155 2.47673 2.48074 Alpha virt. eigenvalues -- 2.49469 2.49845 2.50528 2.51050 2.53050 Alpha virt. eigenvalues -- 2.53728 2.54477 2.56440 2.57251 2.57732 Alpha virt. eigenvalues -- 2.58544 2.59633 2.60056 2.62517 2.63966 Alpha virt. eigenvalues -- 2.64591 2.65418 2.67308 2.68085 2.68280 Alpha virt. eigenvalues -- 2.70611 2.72401 2.74630 2.75998 2.77457 Alpha virt. eigenvalues -- 2.79082 2.79674 2.80931 2.81556 2.83726 Alpha virt. eigenvalues -- 2.84954 2.85836 2.87929 2.88545 2.89238 Alpha virt. eigenvalues -- 2.90432 2.90885 2.91436 2.91718 2.91877 Alpha virt. eigenvalues -- 2.92533 2.94861 2.95041 2.96075 2.96186 Alpha virt. eigenvalues -- 2.96950 2.97541 2.98406 2.99744 3.01181 Alpha virt. eigenvalues -- 3.01611 3.03694 3.04132 3.04744 3.06144 Alpha virt. eigenvalues -- 3.08317 3.08895 3.10680 3.10998 3.11082 Alpha virt. eigenvalues -- 3.13758 3.13828 3.14997 3.15201 3.16255 Alpha virt. eigenvalues -- 3.16537 3.16906 3.17563 3.19196 3.19788 Alpha virt. eigenvalues -- 3.20270 3.20889 3.22886 3.23930 3.24376 Alpha virt. eigenvalues -- 3.24952 3.25306 3.26329 3.27275 3.28229 Alpha virt. eigenvalues -- 3.29204 3.30088 3.31778 3.32435 3.33015 Alpha virt. eigenvalues -- 3.33810 3.34255 3.34625 3.35660 3.35870 Alpha virt. eigenvalues -- 3.37033 3.37572 3.38729 3.38926 3.39736 Alpha virt. eigenvalues -- 3.40748 3.41115 3.41310 3.41821 3.42528 Alpha virt. eigenvalues -- 3.42774 3.43931 3.44353 3.45144 3.45368 Alpha virt. eigenvalues -- 3.46250 3.46434 3.46851 3.47395 3.47988 Alpha virt. eigenvalues -- 3.48710 3.49624 3.49768 3.50224 3.50792 Alpha virt. eigenvalues -- 3.51109 3.51758 3.51946 3.52734 3.53578 Alpha virt. eigenvalues -- 3.54602 3.55517 3.56801 3.56973 3.57798 Alpha virt. eigenvalues -- 3.58968 3.59378 3.59928 3.60325 3.61013 Alpha virt. eigenvalues -- 3.61045 3.61557 3.62092 3.62189 3.63595 Alpha virt. eigenvalues -- 3.64003 3.64467 3.65316 3.65643 3.66821 Alpha virt. eigenvalues -- 3.66994 3.67525 3.67875 3.68139 3.68678 Alpha virt. eigenvalues -- 3.68856 3.69885 3.70154 3.70761 3.71450 Alpha virt. eigenvalues -- 3.72144 3.72404 3.73297 3.74128 3.75080 Alpha virt. eigenvalues -- 3.75947 3.76079 3.76364 3.77990 3.78285 Alpha virt. eigenvalues -- 3.78620 3.79491 3.80415 3.80715 3.82075 Alpha virt. eigenvalues -- 3.83862 3.84539 3.85348 3.85462 3.85967 Alpha virt. eigenvalues -- 3.86223 3.87487 3.88107 3.89314 3.89955 Alpha virt. eigenvalues -- 3.91059 3.91654 3.92653 3.93174 3.93803 Alpha virt. eigenvalues -- 3.95411 3.96780 3.98139 3.99472 3.99889 Alpha virt. eigenvalues -- 4.00259 4.01620 4.02009 4.02980 4.05070 Alpha virt. eigenvalues -- 4.05771 4.06998 4.07726 4.08707 4.08710 Alpha virt. eigenvalues -- 4.09107 4.10516 4.11010 4.12118 4.13866 Alpha virt. eigenvalues -- 4.14840 4.15463 4.16897 4.18122 4.18681 Alpha virt. eigenvalues -- 4.19930 4.20776 4.22572 4.23585 4.25848 Alpha virt. eigenvalues -- 4.26585 4.27911 4.28265 4.31638 4.33240 Alpha virt. eigenvalues -- 4.40603 4.41073 4.42511 4.44976 4.53259 Alpha virt. eigenvalues -- 4.53846 4.54806 4.57605 4.58736 4.59042 Alpha virt. eigenvalues -- 4.66253 4.69521 4.70699 4.78588 4.80802 Alpha virt. eigenvalues -- 4.82407 4.83036 4.84317 4.85618 4.88292 Alpha virt. eigenvalues -- 4.88990 4.96517 5.02229 5.04067 5.04588 Alpha virt. eigenvalues -- 5.05389 5.08343 5.09231 5.09554 5.12178 Alpha virt. eigenvalues -- 5.12646 5.14972 5.15502 5.19644 5.21124 Alpha virt. eigenvalues -- 5.24428 5.27615 5.28483 5.30553 5.31185 Alpha virt. eigenvalues -- 5.34828 5.36715 5.41543 5.43633 5.47810 Alpha virt. eigenvalues -- 5.56172 5.56470 5.59879 5.67533 5.69877 Alpha virt. eigenvalues -- 5.76206 5.81290 5.96385 5.97728 6.37532 Alpha virt. eigenvalues -- 6.47767 6.52763 6.65199 6.78450 6.89279 Alpha virt. eigenvalues -- 7.01993 7.11904 7.21728 7.28459 7.51639 Alpha virt. eigenvalues -- 8.20632 8.27328 8.28886 8.29616 8.30955 Alpha virt. eigenvalues -- 8.32296 8.34293 8.35187 8.36829 8.40288 Alpha virt. eigenvalues -- 8.41402 8.44599 8.44874 8.45161 8.45565 Alpha virt. eigenvalues -- 8.50209 8.51047 8.52227 8.53395 8.53797 Alpha virt. eigenvalues -- 8.55083 8.55574 8.55762 8.56939 8.58466 Alpha virt. eigenvalues -- 8.58568 8.59152 8.61197 8.61268 8.62877 Alpha virt. eigenvalues -- 8.64452 8.68258 8.69227 8.72321 8.73789 Alpha virt. eigenvalues -- 8.74424 8.75491 8.77895 8.78138 8.79395 Alpha virt. eigenvalues -- 8.80061 8.81143 8.81542 8.82321 8.83559 Alpha virt. eigenvalues -- 8.85355 8.86584 8.91213 8.92246 8.96281 Alpha virt. eigenvalues -- 8.97539 9.00227 9.09373 9.18903 9.20217 Alpha virt. eigenvalues -- 9.21897 9.28028 9.28883 9.53691 9.58681 Alpha virt. eigenvalues -- 9.78068 9.80902 17.41716 17.83895 17.92458 Alpha virt. eigenvalues -- 23.78679 23.81062 23.94925 24.01123 24.05827 Alpha virt. eigenvalues -- 24.08273 24.09675 24.10231 24.11743 24.13564 Alpha virt. eigenvalues -- 24.14702 24.15134 24.16721 24.18956 24.22977 Alpha virt. eigenvalues -- 24.24508 24.25212 24.26765 24.28440 24.32518 Alpha virt. eigenvalues -- 24.32620 24.36394 35.68768 35.71238 35.81191 Alpha virt. eigenvalues -- 35.85737 35.95219 50.26050 66.95511 67.01089 Alpha virt. eigenvalues -- 189.55591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.233890 -0.006372 0.000022 -0.006441 -0.067698 -0.065480 2 F -0.006372 9.226934 -0.001271 -0.003447 -0.008812 0.000259 3 F 0.000022 -0.001271 9.367348 0.000015 0.000003 -0.000002 4 O -0.006441 -0.003447 0.000015 8.473831 -0.031476 0.009316 5 N -0.067698 -0.008812 0.000003 -0.031476 6.867731 -0.001374 6 N -0.065480 0.000259 -0.000002 0.009316 -0.001374 7.225044 7 N -0.014907 0.001234 -0.000008 0.055944 0.078109 0.002136 8 N -0.001419 0.000997 0.000135 -0.003343 0.091951 -0.000186 9 N 0.000058 0.000000 0.000000 -0.000000 -0.000000 0.000028 10 C -0.616954 -0.097964 0.000148 0.348990 -0.076589 -0.151572 11 C 0.460602 -0.098447 0.000724 -0.213381 -0.152144 -0.279078 12 C 1.033311 0.061840 0.002309 -0.089530 -0.986813 0.115075 13 C -0.215017 -0.035243 0.008595 -0.039505 0.144320 0.018906 14 C -0.117444 0.010407 -0.000533 0.087545 -0.025995 0.029884 15 C -2.251035 0.019494 0.000071 0.012573 -0.051862 0.016829 16 C -0.135826 0.284121 -0.025087 0.051096 0.202537 0.015865 17 C -0.064353 -0.003699 -0.082429 -0.139162 0.285047 0.012948 18 C 2.585392 0.003413 -0.000001 -0.076159 -0.033219 0.157880 19 C -0.020881 -0.062165 -0.155428 0.018487 0.043572 0.004386 20 C 0.011551 -0.006527 -0.135606 0.044481 -0.038337 0.000582 21 C 0.014718 -0.019171 -0.001527 -0.032586 0.241069 0.009523 22 C -2.830198 -0.004206 -0.000001 0.020522 0.010283 0.013873 23 C -0.014127 0.045146 0.371387 0.014841 0.072295 -0.000538 24 C 0.325816 0.000196 -0.000000 -0.018684 0.000610 -0.192365 25 C -0.000356 -0.002725 -0.000049 0.036381 -0.133153 0.000255 26 C -0.289115 0.000023 -0.000000 -0.002500 -0.000818 0.005225 27 C 0.276314 -0.000004 -0.000000 0.003568 0.002942 0.145094 28 C 0.015592 0.000002 0.000000 -0.000597 -0.000015 0.004815 29 C -0.008952 -0.000008 -0.000000 0.007050 0.001074 0.037832 30 C -0.048852 0.000001 -0.000000 0.000651 0.000232 0.025106 31 C -0.013886 -0.000000 -0.000000 0.000123 0.000030 0.000313 32 H -0.215593 0.024855 -0.000018 -0.009315 -0.025393 0.020695 33 H -0.081471 0.002576 0.000015 0.027282 0.038246 -0.039180 34 H -0.080397 -0.029841 -0.000302 0.017090 0.083858 0.004789 35 H 0.011929 -0.000651 0.000068 -0.016243 -0.002099 -0.020745 36 H -0.015593 0.001599 -0.001197 0.010322 0.011010 0.007610 37 H -0.008894 -0.000988 -0.000001 0.004399 -0.001336 0.013571 38 H 0.004899 0.000011 0.000109 0.060128 0.002136 -0.005698 39 H -0.003443 -0.001088 -0.005056 0.026250 -0.002667 0.004074 40 H 0.002060 -0.020583 -0.015757 0.000108 -0.003599 -0.000041 41 H 0.000313 0.000613 -0.014364 -0.000362 -0.003089 -0.000042 42 H 0.000991 0.007443 -0.000000 -0.001186 -0.079395 0.000524 43 H -0.206993 -0.000101 -0.000000 -0.000279 -0.000547 0.009683 44 H -0.000060 -0.000071 -0.000030 0.001759 0.036557 -0.000096 45 H 0.014788 0.000002 -0.000000 0.000199 -0.000065 0.005695 46 H -0.009576 0.000001 -0.000000 0.004461 -0.000805 0.013589 47 H 0.000242 -0.000000 0.000000 -0.000008 0.000003 -0.000151 48 H 0.001408 -0.000000 0.000000 -0.000104 0.000006 -0.000580 7 8 9 10 11 12 1 S -0.014907 -0.001419 0.000058 -0.616954 0.460602 1.033311 2 F 0.001234 0.000997 0.000000 -0.097964 -0.098447 0.061840 3 F -0.000008 0.000135 0.000000 0.000148 0.000724 0.002309 4 O 0.055944 -0.003343 -0.000000 0.348990 -0.213381 -0.089530 5 N 0.078109 0.091951 -0.000000 -0.076589 -0.152144 -0.986813 6 N 0.002136 -0.000186 0.000028 -0.151572 -0.279078 0.115075 7 N 7.298956 -0.024592 -0.000000 -0.151666 -0.137662 -0.440159 8 N -0.024592 7.012210 0.000000 0.009304 0.006043 0.022082 9 N -0.000000 0.000000 7.058566 -0.000011 0.000025 0.000001 10 C -0.151666 0.009304 -0.000011 15.454120 -1.767311 -3.611862 11 C -0.137662 0.006043 0.000025 -1.767311 9.475155 0.782162 12 C -0.440159 0.022082 0.000001 -3.611862 0.782162 16.175698 13 C 0.184353 -0.018125 -0.000001 2.439695 -1.791318 -2.595886 14 C -0.028367 0.001059 0.000000 0.070736 -0.650562 -0.132811 15 C -0.029943 0.003998 0.000022 -1.925507 0.901491 0.104734 16 C 0.120492 0.010496 -0.000000 -0.618131 -0.816892 -0.944872 17 C 0.200337 0.010300 0.000000 -1.365050 -0.199862 -2.156579 18 C -0.026441 -0.001036 -0.001945 -0.803645 0.565580 0.623566 19 C 0.003582 -0.001108 0.000000 -1.036040 0.172619 -0.048387 20 C -0.003120 0.004702 0.000000 -0.167109 0.429513 0.347839 21 C -0.056006 0.091147 -0.000000 -0.116943 -0.060283 -0.461780 22 C 0.020605 0.000436 0.000083 0.528999 -0.572988 -0.588719 23 C 0.050121 -0.000741 -0.000000 -0.641799 -0.246092 -0.468436 24 C -0.005940 -0.000060 0.041589 -0.094191 0.088473 0.007613 25 C 0.377520 0.251778 -0.000000 0.041444 0.003267 -0.204417 26 C 0.000029 -0.000013 0.000150 -0.034711 -0.028398 0.011651 27 C 0.000883 -0.000055 -0.013360 0.037499 -0.031005 0.037615 28 C -0.000391 -0.000004 -0.036632 -0.009833 -0.000580 0.006256 29 C 0.002638 0.000009 -0.009012 0.077814 -0.030529 -0.039910 30 C 0.000435 -0.000001 0.651488 0.017107 -0.017458 -0.005374 31 C 0.000068 0.000000 -0.353623 0.004273 -0.006534 -0.001808 32 H 0.008818 0.001255 0.000000 -0.584272 0.366298 0.158682 33 H 0.026734 0.013168 0.000001 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0.001408 2 F -0.000101 -0.000071 0.000002 0.000001 -0.000000 -0.000000 3 F -0.000000 -0.000030 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000279 0.001759 0.000199 0.004461 -0.000008 -0.000104 5 N -0.000547 0.036557 -0.000065 -0.000805 0.000003 0.000006 6 N 0.009683 -0.000096 0.005695 0.013589 -0.000151 -0.000580 7 N 0.000015 -0.066912 0.000047 -0.001816 -0.000005 0.000008 8 N -0.000005 -0.024282 -0.000001 -0.000045 0.000000 0.000001 9 N -0.000009 -0.000000 -0.000199 -0.000766 -0.003298 -0.002390 10 C 0.013916 0.017840 -0.004630 0.033319 0.000142 -0.002342 11 C -0.005308 0.001462 -0.003115 -0.011717 0.000169 0.000553 12 C -0.018768 -0.013307 0.005423 -0.015730 -0.000222 0.000954 13 C 0.006931 0.003297 -0.000802 0.009127 0.000029 -0.000417 14 C -0.007262 0.000529 0.000210 0.001486 0.000037 0.000445 15 C -0.010055 0.000656 -0.014868 -0.057121 0.001999 0.008147 16 C 0.002360 0.001330 -0.000062 -0.000573 0.000004 -0.000006 17 C 0.000385 0.001027 -0.000141 -0.001249 -0.000001 -0.000031 18 C -0.192803 -0.000595 -0.000335 -0.021099 -0.001347 -0.002017 19 C -0.000033 0.002081 0.000020 -0.000249 -0.000000 0.000006 20 C -0.000012 -0.001725 -0.000009 -0.001127 -0.000000 0.000028 21 C -0.000799 -0.037819 0.000096 -0.000584 -0.000004 0.000013 22 C 0.565658 -0.000002 -0.036062 0.010406 0.009867 -0.002242 23 C 0.000055 -0.000992 -0.000003 -0.000057 0.000000 -0.000002 24 C -0.062712 0.000073 -0.105668 -0.191066 0.047979 0.046471 25 C 0.000097 0.433800 0.000009 0.000250 -0.000000 -0.000017 26 C 0.089356 -0.000053 0.408930 0.009835 -0.012023 -0.005581 27 C -0.020232 -0.000114 0.012830 0.411598 -0.007120 -0.023309 28 C -0.038611 0.000010 0.071210 -0.025512 0.355971 0.038840 29 C 0.015078 0.000060 -0.024264 0.166761 0.024700 0.353397 30 C 0.015290 0.000008 -0.001289 0.009959 -0.035455 -0.028001 31 C 0.001887 0.000001 0.027168 0.039590 -0.069907 -0.071838 32 H 0.009785 -0.000105 -0.000502 -0.001690 0.000016 0.000002 33 H -0.005214 -0.003901 -0.000649 -0.002382 0.000032 -0.000041 34 H 0.005017 0.003287 -0.000665 0.000180 0.000026 0.000007 35 H -0.000230 -0.000038 0.000058 -0.006633 -0.000010 0.000313 36 H -0.000129 -0.000013 -0.000030 0.000094 0.000001 -0.000013 37 H -0.001220 0.000026 0.000526 0.001985 -0.000016 -0.000029 38 H -0.000254 -0.006249 0.000088 -0.006761 -0.000012 0.000301 39 H 0.000054 -0.000504 -0.000005 0.000960 0.000000 -0.000041 40 H -0.000005 0.000004 0.000000 0.000003 -0.000000 0.000000 41 H 0.000002 0.000157 -0.000000 -0.000028 0.000000 0.000001 42 H -0.000128 0.000455 0.000016 -0.000028 -0.000001 0.000000 43 H 0.873798 0.000004 -0.045811 -0.000175 0.002162 -0.000441 44 H 0.000004 0.667040 -0.000001 0.000097 0.000000 -0.000004 45 H -0.045811 -0.000001 0.709135 -0.001007 -0.017220 0.002041 46 H -0.000175 0.000097 -0.001007 0.715231 0.001943 -0.020029 47 H 0.002162 0.000000 -0.017220 0.001943 0.639505 -0.000839 48 H -0.000441 -0.000004 0.002041 -0.020029 -0.000839 0.639172 Mulliken charges: 1 1 S -0.582559 2 F -0.287784 3 F -0.312281 4 O -0.653105 5 N 0.513685 6 N -0.174277 7 N -0.489168 8 N -0.451436 9 N -0.330765 10 C 0.549482 11 C 0.091446 12 C -0.441995 13 C 0.362063 14 C -0.457311 15 C 1.190976 16 C 0.129899 17 C 0.050528 18 C -0.050123 19 C -0.010531 20 C -0.329705 21 C 0.349773 22 C 0.480415 23 C -0.356423 24 C 1.060581 25 C 0.275821 26 C -0.289785 27 C -0.047587 28 C -0.523756 29 C -0.581624 30 C 1.014767 31 C -0.811995 32 H 0.060062 33 H 0.135857 34 H 0.071820 35 H 0.049465 36 H 0.026865 37 H 0.040192 38 H 0.522759 39 H 0.024831 40 H 0.064750 41 H 0.063253 42 H -0.015870 43 H 0.006602 44 H -0.014687 45 H -0.001088 46 H -0.053050 47 H 0.062814 48 H 0.068199 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.582559 2 F -0.287784 3 F -0.312281 4 O -0.130346 5 N 0.513685 6 N -0.174277 7 N -0.489168 8 N -0.451436 9 N -0.330765 10 C 0.549482 11 C 0.151508 12 C -0.234318 13 C 0.362063 14 C -0.340789 15 C 1.190976 16 C 0.129899 17 C 0.075359 18 C -0.050123 19 C 0.054218 20 C -0.266451 21 C 0.333903 22 C 0.487018 23 C -0.356423 24 C 1.060581 25 C 0.261134 26 C -0.290874 27 C -0.100637 28 C -0.460942 29 C -0.513425 30 C 1.014767 31 C -0.811995 Electronic spatial extent (au): = 17485.4600 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4229 Y= -4.4401 Z= 5.6608 Tot= 9.0093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -263.2967 YY= -196.4675 ZZ= -166.7345 XY= -12.1650 XZ= 25.0599 YZ= -5.7619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4638 YY= 12.3654 ZZ= 42.0984 XY= -12.1650 XZ= 25.0599 YZ= -5.7619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -586.3346 YYY= -107.3139 ZZZ= -63.4628 XYY= -6.4490 XXY= -258.6376 XXZ= 205.0733 XZZ= -3.0459 YZZ= -22.1578 YYZ= -47.7481 XYZ= 48.7736 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26628.0007 YYYY= -3113.7284 ZZZZ= -1961.9399 XXXY= -1932.8737 XXXZ= 1302.4063 YYYX= -258.8975 YYYZ= -29.2189 ZZZX= -120.7573 ZZZY= 80.1373 XXYY= -4325.1340 XXZZ= -3376.8854 YYZZ= -871.3594 XXYZ= 144.2239 YYXZ= 61.6217 ZZXY= -219.7528 N-N= 3.090871096831D+03 E-N=-1.038855462926D+04 KE= 1.788391905623D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\24-Aug-2025\0\\# APF/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf=(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,0,0.763 583,-1.595307,2.5601\F,0,-3.572669,-1.272251,1.666718\F,0,-6.950208,-1 .307324,-1.571067\O,0,-0.926173,0.488281,-1.189494\N,0,-2.33724,2.0452 35,0.855956\N,0,1.552296,-0.731093,0.280558\N,0,-2.056177,2.825215,-0. 211359\N,0,-3.81378,3.660745,0.92664\N,0,8.536329,1.812226,-1.368954\C ,0,-1.598768,-0.113592,-0.111401\C,0,-0.842051,-1.436833,0.230536\C,0, -1.56581,0.843145,1.104092\C,0,-3.049143,-0.441386,-0.492666\C,0,-0.67 5955,-2.318603,-1.010134\C,0,0.497081,-1.198522,0.876671\C,0,-3.964459 ,-0.998944,0.401764\C,0,-3.519976,-0.193056,-1.784362\C,0,2.634596,-0. 650797,1.128937\C,0,-5.275869,-1.299029,0.071128\C,0,-4.827798,-0.4769 98,-2.16657\C,0,-3.38677,2.555519,1.51853\C,0,2.38895,-1.078354,2.4111 35\C,0,-5.685241,-1.026164,-1.225821\C,0,3.909275,-0.131163,0.612462\C ,0,-2.971892,3.777372,-0.126812\C,0,5.071615,-0.109713,1.399182\C,0,3. 974862,0.359456,-0.700555\C,0,6.261754,0.388687,0.89583\C,0,5.160098,0 .859925,-1.215732\C,0,6.313195,0.878183,-0.418284\C,0,7.538589,1.39282 7,-0.942203\H,0,-1.464043,-1.965962,0.958905\H,0,-0.528801,1.1316,1.29 3852\H,0,-1.974404,0.369043,1.996208\H,0,-0.042108,-1.822174,-1.746414 \H,0,-1.64687,-2.5294,-1.465634\H,0,-0.212391,-3.269225,-0.733904\H,0, -1.187104,1.430077,-1.201686\H,0,-2.826933,0.228599,-2.503492\H,0,-5.9 49626,-1.729862,0.802069\H,0,-5.179905,-0.279708,-3.172796\H,0,-3.7933 18,2.101922,2.411733\H,0,3.058313,-1.114288,3.258708\H,0,-3.024259,4.5 79914,-0.849859\H,0,5.054349,-0.489727,2.415195\H,0,3.078593,0.343233, -1.310225\H,0,7.153846,0.399478,1.512838\H,0,5.198788,1.238042,-2.2318 43\\Version=ES64L-G16RevA.03\HF=-1794.6062281\RMSD=6.623e-09\PG=C01 [X (C22H17F2N5O1S1)]\\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 21 hours 58 minutes 39.4 seconds. Elapsed time: 0 days 5 hours 29 minutes 56.7 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 24 01:42:06 2025.