Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_toluene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4104.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= 4106. 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 4-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=tol uene) ---------------------------------------------------------------------- 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=13,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=13/2; 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 -2.98955 7.92565 6.66888 F -2.02691 10.80302 2.83706 F 2.39231 9.50124 -0.01731 O 1.07513 8.39756 4.44843 N 1.11974 11.15687 5.09145 N 2.13078 10.89419 5.94968 N 2.73181 12.50999 4.48467 N -0.50659 7.35791 6.48392 N 3.78167 4.28441 11.99118 C 3.06887 11.73012 5.54596 C 1.49957 12.11514 4.22628 C -0.10681 10.3933 5.13732 C -0.06582 9.1682 4.18268 C -1.36162 8.31113 4.36473 C -1.36116 7.09372 3.42909 C -1.49295 7.85436 5.79402 C -2.2062 7.23965 8.03642 C -0.88737 7.01143 7.76373 C 2.9943 4.74908 11.27812 C 0.11247 6.43628 8.68271 C -0.10511 6.41161 10.06522 C 0.83417 5.8568 10.91948 C 2.01705 5.32303 10.39624 C 2.25015 5.35179 9.01743 C 1.30188 5.90541 8.17137 C 0.05138 9.65643 2.74142 C 1.17714 9.3404 1.98331 C 1.29637 9.82057 0.6891 C 0.32857 10.61797 0.1006 C -0.80013 10.94008 0.84587 C -0.91729 10.45827 2.13812 H 4.02921 11.78387 6.03836 H 0.85422 12.48743 3.44359 H 0.93667 7.97638 5.31409 H -2.22046 8.94321 4.1272 H -2.75413 7.02674 8.94204 H -1.00654 6.84516 10.48459 H 0.66117 5.84294 11.98945 H 3.1687 4.93993 8.61531 H 1.47676 5.92504 7.10217 H 1.95696 8.72725 2.41443 H 0.45795 10.97674 -0.91321 H -1.58909 11.56023 0.43735 H -0.94406 11.04591 4.88646 H -0.22099 10.05663 6.16828 H -0.47502 6.48231 3.61079 H -2.2516 6.48327 3.59695 H -1.35499 7.41431 2.38491 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989547 7.925651 6.668882 2 9 0 -2.026910 10.803025 2.837055 3 9 0 2.392315 9.501241 -0.017310 4 8 0 1.075134 8.397558 4.448429 5 7 0 1.119738 11.156873 5.091451 6 7 0 2.130779 10.894194 5.949682 7 7 0 2.731806 12.509995 4.484674 8 7 0 -0.506586 7.357912 6.483924 9 7 0 3.781665 4.284413 11.991175 10 6 0 3.068873 11.730124 5.545955 11 6 0 1.499566 12.115138 4.226281 12 6 0 -0.106809 10.393299 5.137320 13 6 0 -0.065823 9.168203 4.182684 14 6 0 -1.361618 8.311126 4.364732 15 6 0 -1.361161 7.093721 3.429086 16 6 0 -1.492947 7.854358 5.794024 17 6 0 -2.206197 7.239654 8.036425 18 6 0 -0.887365 7.011427 7.763729 19 6 0 2.994300 4.749082 11.278123 20 6 0 0.112473 6.436283 8.682715 21 6 0 -0.105112 6.411609 10.065218 22 6 0 0.834167 5.856797 10.919477 23 6 0 2.017053 5.323035 10.396241 24 6 0 2.250149 5.351793 9.017429 25 6 0 1.301876 5.905411 8.171371 26 6 0 0.051382 9.656433 2.741420 27 6 0 1.177144 9.340404 1.983311 28 6 0 1.296374 9.820570 0.689098 29 6 0 0.328568 10.617973 0.100598 30 6 0 -0.800132 10.940085 0.845866 31 6 0 -0.917286 10.458272 2.138120 32 1 0 4.029211 11.783869 6.038360 33 1 0 0.854218 12.487431 3.443590 34 1 0 0.936668 7.976381 5.314089 35 1 0 -2.220455 8.943208 4.127203 36 1 0 -2.754134 7.026742 8.942042 37 1 0 -1.006538 6.845164 10.484591 38 1 0 0.661174 5.842941 11.989449 39 1 0 3.168699 4.939926 8.615307 40 1 0 1.476763 5.925040 7.102174 41 1 0 1.956956 8.727252 2.414432 42 1 0 0.457952 10.976740 -0.913209 43 1 0 -1.589090 11.560225 0.437349 44 1 0 -0.944061 11.045914 4.886463 45 1 0 -0.220990 10.056631 6.168283 46 1 0 -0.475022 6.482308 3.610794 47 1 0 -2.251600 6.483267 3.596951 48 1 0 -1.354985 7.414310 2.384906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887622 0.000000 3 F 8.726516 5.419556 0.000000 4 O 4.655614 4.243286 4.784967 0.000000 5 N 5.460339 3.887017 5.519059 2.833599 0.000000 6 N 5.962150 5.194529 6.133002 3.098603 1.351948 7 N 7.649892 5.317309 5.425469 4.433736 2.190407 8 N 2.553749 5.242122 7.433944 2.779558 4.360736 9 N 9.350654 12.650287 13.166218 9.007568 10.095680 10 C 7.241508 5.845054 6.031216 4.035536 2.081902 11 C 6.608346 4.010938 5.063351 3.748319 1.345756 12 C 4.092083 3.024216 5.797551 2.419616 1.445533 13 C 4.034015 2.886039 4.877838 1.402247 2.487211 14 C 2.847429 2.997661 5.891577 2.439720 3.844935 15 C 3.720219 3.814795 5.635812 2.945265 5.042571 16 C 1.735013 4.209919 7.181858 2.949700 4.269231 17 C 1.718838 6.305807 9.545875 4.998159 5.922780 18 C 2.540406 6.320356 8.803411 4.094383 5.324871 19 C 8.194029 11.537522 12.269157 7.977424 9.102125 20 C 3.987012 7.603758 9.501688 4.764713 6.016289 21 C 4.706101 8.673188 10.836989 6.073326 6.982560 22 C 6.080173 9.898307 11.632846 6.956148 7.882781 23 C 6.762607 10.174734 11.226766 6.761388 7.935971 24 C 6.292442 9.284729 9.943070 5.615435 7.098597 25 C 4.975455 7.970092 9.009636 4.485812 6.090725 26 C 5.260020 2.375525 3.621415 2.355146 2.985858 27 C 6.427862 3.624100 2.346272 2.641244 3.600471 28 C 7.597214 4.077150 1.342412 4.025727 4.604087 29 C 7.835869 3.615345 2.349477 4.938749 5.081828 30 C 6.912877 2.342777 3.606531 4.791610 4.664535 31 C 5.588939 1.355961 4.063895 3.681550 3.655089 32 H 8.034075 6.920044 6.675399 4.766713 3.123267 33 H 6.781362 3.392051 4.822956 4.217294 2.134556 34 H 4.153697 4.786273 5.733055 0.972589 3.193527 35 H 2.843775 2.271753 6.226238 3.355865 4.121526 36 H 2.455751 7.215264 10.624456 6.060940 6.847767 37 H 4.433894 8.671253 11.353276 6.571038 7.224807 38 H 6.780404 10.751490 12.670528 7.972729 8.719549 39 H 7.115274 9.734397 9.794409 5.805265 7.434126 40 H 4.913055 7.366254 8.019632 3.649248 5.616275 41 H 6.573492 4.512054 2.588815 2.241306 3.710852 42 H 8.870316 4.502132 2.592584 5.981660 6.043703 43 H 7.348701 2.554139 4.505299 5.761017 5.400103 44 H 4.134861 2.330586 6.128981 3.358990 2.076920 45 H 3.529388 3.862063 6.737906 2.718521 2.041483 46 H 4.214022 4.655709 5.522564 2.602460 5.156274 47 H 3.473010 4.391838 6.613395 3.931499 5.953322 48 H 4.613644 3.484151 4.916114 3.336223 5.239887 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443692 6.405321 0.000000 9 N 9.105727 11.185256 7.626618 0.000000 10 C 1.319771 1.359460 5.725376 9.873578 0.000000 11 C 2.204370 1.319505 5.634962 11.261519 2.086265 12 C 2.432617 3.600567 3.344658 9.970659 3.469732 13 C 3.305509 4.368695 2.960934 9.981338 4.271799 14 C 4.623975 5.865237 2.476019 10.041435 5.719623 15 C 5.743748 6.870420 3.183101 10.375463 6.752967 16 C 4.732465 6.421674 1.302048 8.886547 5.991102 17 C 6.043138 8.048311 2.304978 7.760669 7.361598 18 C 5.241740 7.354240 1.379473 6.863508 6.544955 19 C 8.179264 10.317540 6.484330 1.159441 9.033175 20 C 5.604998 7.834183 2.463192 5.388824 6.826735 21 C 6.483087 8.739616 3.725901 4.831284 7.667106 22 C 7.194125 9.448427 4.870841 3.508372 8.268290 23 C 7.128999 9.333268 5.080916 2.595459 8.104467 24 C 6.335892 8.486325 4.247676 3.511126 7.307841 25 C 5.523671 7.697855 2.868409 4.834035 6.628904 26 C 4.018568 4.285607 4.427286 11.328353 4.612035 27 C 4.365293 4.326673 5.198148 11.511035 4.688479 28 C 5.433474 4.868251 6.549455 12.828197 5.511552 29 C 6.126667 5.345598 7.216116 13.907684 6.196617 30 C 5.885685 5.308496 6.686242 13.766218 6.138746 31 C 4.899871 4.799141 5.354150 12.541107 5.396333 32 H 2.098435 2.150456 6.353037 9.578054 1.080556 33 H 3.232415 2.147022 6.116158 12.203305 3.146132 34 H 3.216133 4.946120 1.958060 8.142979 4.323268 35 H 5.104999 6.113481 3.317325 10.934892 6.144652 36 H 6.911858 8.945934 3.347161 7.715844 8.219648 37 H 6.841257 9.058948 4.064259 5.635080 8.053691 38 H 8.009599 10.249818 5.828345 3.488048 9.053980 39 H 6.605766 8.634752 4.888473 3.493123 7.452360 40 H 5.142807 7.196393 2.523693 5.648589 6.217365 41 H 4.150162 4.381260 4.950242 10.713654 4.478843 42 H 7.064307 6.054620 8.291190 14.911654 7.007517 43 H 6.683325 5.996086 7.442602 14.672196 6.915442 44 H 3.257007 3.977055 4.042849 10.887025 4.123920 45 H 2.506016 4.191961 2.732083 9.123915 3.743136 46 H 5.632525 6.883344 3.003757 9.653026 6.621451 47 H 6.648072 7.870441 3.484923 10.568739 7.722406 48 H 6.080113 6.861260 4.186276 11.334100 6.941830 11 12 13 14 15 11 C 0.000000 12 C 2.524908 0.000000 13 C 3.337180 1.553663 0.000000 14 C 4.761938 2.550859 1.564227 0.000000 15 C 5.833859 3.921566 2.559157 1.535418 0.000000 16 C 5.437573 2.966287 2.521763 1.506240 2.487744 17 C 7.212504 4.770505 4.811634 3.916975 4.686465 18 C 6.652732 4.352511 4.260340 3.669784 4.361237 19 C 10.306381 8.898512 8.901586 8.913874 9.277648 20 C 7.350730 5.317507 5.267395 4.932845 5.495857 21 C 8.318559 6.335459 6.496504 6.138608 6.788312 22 C 9.187408 7.409361 7.560408 7.335522 7.902873 23 C 9.190694 7.607537 7.598156 7.531481 7.942853 24 C 8.322338 6.784341 6.580537 6.591669 6.877896 25 C 7.359587 5.597410 5.331607 5.231841 5.567146 26 C 3.216719 2.511639 1.526220 2.538023 3.005937 27 C 3.582460 3.564393 2.532165 3.629861 3.685219 28 C 4.221136 4.699321 3.806088 4.780547 4.691027 29 C 4.542466 5.060494 4.349805 5.134307 5.133651 30 C 4.254006 4.381352 3.848783 4.428217 4.667151 31 C 3.598165 3.107458 2.563105 3.124975 3.630953 32 H 3.129293 4.455583 5.201398 6.627368 7.606702 33 H 1.080593 2.859665 3.522784 4.816633 5.830971 34 H 4.316189 2.638481 1.924969 2.509074 3.100378 35 H 4.889735 2.755104 2.167058 1.092497 2.155541 36 H 8.137822 5.728695 5.870635 4.953838 5.686611 37 H 8.556847 6.480130 6.781997 6.302999 7.068783 38 H 10.015495 8.261188 8.516541 8.265587 8.884487 39 H 8.575151 7.250146 6.927381 7.067966 7.214940 40 H 6.825584 5.131636 4.628293 4.609056 4.786565 41 H 3.869079 3.801178 2.722644 3.871662 3.835081 42 H 5.366122 6.104774 5.432612 6.186517 6.102666 43 H 4.919729 5.064445 4.697834 5.102227 5.380716 44 H 2.747798 1.090792 2.189156 2.815248 4.232936 45 H 3.311969 1.090535 2.180822 2.756921 4.193093 46 H 6.000550 4.214465 2.776425 2.167729 1.091827 47 H 6.795975 4.718179 3.511351 2.173160 1.092572 48 H 5.799733 4.243595 2.823134 2.173484 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614887 5.704077 0.000000 20 C 3.596227 2.537583 1.474789 4.229387 0.000000 21 C 4.717066 3.035822 2.503708 3.720415 1.399738 22 C 5.972937 4.412266 3.775657 2.453943 2.420692 23 C 6.317286 5.203653 4.268071 1.436019 2.793370 24 C 5.537503 4.938158 3.764325 2.455149 2.420291 25 C 4.154661 3.755661 2.486407 3.722003 1.399277 26 C 3.866629 6.242961 5.753337 10.277070 6.758112 27 C 4.884593 7.245712 6.565026 10.525009 7.378988 28 C 6.140568 8.538873 7.918990 11.862984 8.760875 29 C 6.585635 8.989740 8.556240 12.902987 9.549134 30 C 5.872476 8.208188 7.956054 12.710555 9.084783 31 C 4.525195 6.841842 6.597660 11.464511 7.750389 32 H 6.781960 7.970098 7.065821 8.832575 7.136535 33 H 5.700797 7.615736 7.189112 11.217928 8.038346 34 H 2.479568 4.222734 3.202962 7.086537 3.794580 35 H 2.119706 4.264307 4.328190 9.793877 5.699115 36 H 3.490782 1.079680 2.207597 6.609804 2.938253 37 H 4.822498 2.754691 2.728541 4.585843 2.160122 38 H 6.860709 5.079274 4.649736 2.673198 3.404059 39 H 6.179360 5.874807 4.633353 2.675337 3.403549 40 H 3.775275 4.020601 2.684584 4.596123 2.149597 41 H 4.907690 7.152034 6.296761 9.770718 6.924018 42 H 7.651291 10.057805 9.634461 13.922836 10.621528 43 H 6.514343 8.763225 8.652157 13.598585 9.855768 44 H 3.363179 5.099300 4.955700 9.798678 6.064362 45 H 2.570593 3.919995 3.501824 8.038571 4.420462 46 H 2.772217 4.812146 4.206764 8.592334 5.106041 47 H 2.698625 4.503678 4.416121 9.461885 5.608569 48 H 3.440169 5.717931 5.414122 10.252269 6.540059 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787172 2.424422 1.398672 0.000000 25 C 2.412987 2.788046 2.408461 1.386192 0.000000 26 C 8.011953 9.051552 9.013239 7.921666 6.717013 27 C 8.691331 9.597302 9.360667 8.157155 7.078617 28 C 10.074562 10.981156 10.722678 9.499513 8.444697 29 C 10.824751 11.831000 11.699898 10.532569 9.396433 30 C 10.294979 11.401245 11.432298 10.358941 9.133970 31 C 8.937225 10.067442 10.157636 9.134203 7.877394 32 H 7.884757 8.316477 8.048744 7.308318 6.822343 33 H 9.037803 9.992727 10.050876 9.161530 8.116360 34 H 5.109505 5.993623 5.834016 4.725296 3.547725 35 H 6.792915 8.061739 8.388263 7.536503 6.163629 36 H 2.942317 4.260860 5.270819 5.277688 4.278146 37 H 1.084626 2.134055 3.386264 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871966 39 H 3.871167 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143581 1.083583 41 H 8.255232 9.046323 8.677648 7.421540 6.444708 42 H 11.903080 12.898365 12.739656 11.552903 10.438399 43 H 11.018453 12.176875 12.291718 11.265086 10.007482 44 H 7.000009 8.153912 8.478042 7.725987 6.500740 45 H 5.337201 6.428515 6.729888 6.029897 4.854288 46 H 6.465402 7.451314 7.320973 6.159247 4.928391 47 H 6.815499 7.970810 8.111589 7.136355 5.821205 48 H 7.845686 8.947465 8.940110 7.825684 6.543612 26 27 28 29 30 26 C 0.000000 27 C 1.393536 0.000000 28 C 2.406028 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381854 1.390376 0.000000 31 C 1.394717 2.379124 2.721510 2.393565 1.384120 32 H 5.587389 5.527045 6.319616 7.093031 7.141185 33 H 3.025250 3.484318 3.859388 3.866106 3.446639 34 H 3.197645 3.607280 4.992090 5.876077 5.636048 35 H 2.755055 4.037043 4.995840 5.051327 4.095364 36 H 7.296157 8.320572 9.608495 10.028516 9.202198 37 H 8.305367 9.125045 10.493242 11.128518 10.474541 38 H 10.022006 10.612317 11.996789 12.816253 12.340816 39 H 8.152647 8.204503 9.494792 10.621056 10.588567 40 H 5.913644 6.160945 7.505680 8.506705 8.335245 41 H 2.145113 1.081632 2.146739 3.402984 3.867630 42 H 3.907022 3.403625 2.146408 1.083171 2.162976 43 H 3.409445 3.869064 3.378710 2.163019 1.083473 44 H 2.742768 3.979518 4.913134 4.970636 4.044544 45 H 3.460886 4.470095 5.690306 6.118327 5.426234 46 H 3.332864 3.680634 4.776834 5.483699 5.255692 47 H 4.013059 4.745877 5.672858 5.998128 5.434929 48 H 2.670597 3.206680 3.961762 4.279704 3.886849 31 32 33 34 35 31 C 0.000000 32 H 6.437151 0.000000 33 H 2.993320 4.160338 0.000000 34 H 4.436632 4.958362 4.884172 0.000000 35 H 2.819596 7.126023 4.741567 3.508686 0.000000 36 H 7.838543 8.779259 8.548234 5.261737 5.209638 37 H 9.095389 8.337778 9.212670 5.638244 6.803805 38 H 10.992793 9.058353 10.826736 7.013408 8.929185 39 H 9.439352 7.363470 9.437601 5.009996 8.075415 40 H 7.136070 6.478624 7.539083 2.774338 5.623985 41 H 3.366607 5.173974 4.051437 3.164302 4.520065 42 H 3.386842 7.856822 4.628273 6.928966 6.059280 43 H 2.135004 7.936413 3.983334 6.557895 4.567540 44 H 2.810592 5.157992 2.719129 3.625195 2.574302 45 H 4.109545 4.589601 3.806417 2.529280 3.066525 46 H 4.262940 7.368021 6.152750 2.669520 3.060922 47 H 4.439510 8.573532 6.761628 3.917015 2.516634 48 H 3.085156 7.837751 5.633644 3.761344 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338059 0.000000 38 H 4.727833 2.459738 0.000000 39 H 6.288204 4.955478 4.299762 0.000000 40 H 4.743348 4.295830 4.955541 2.474403 0.000000 41 H 8.227745 8.800683 10.083613 7.366343 5.482509 42 H 11.092608 12.211654 13.887972 11.601030 9.529114 43 H 9.707708 11.113876 13.084420 11.547463 9.250657 44 H 5.989810 6.999231 8.949867 8.252403 6.082197 45 H 4.826053 5.437014 7.240122 6.607465 4.563394 46 H 5.823484 6.903858 8.479481 6.379717 4.038533 47 H 5.396101 7.008619 8.906643 7.546220 5.147708 48 H 6.715941 8.127130 9.938880 8.087286 5.699942 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461281 5.967128 4.524952 0.000000 45 H 4.538953 7.173220 6.080797 1.773295 0.000000 46 H 3.519314 6.444918 6.090742 4.761704 4.402393 47 H 4.913834 6.919141 6.016436 4.918358 4.848098 48 H 3.562814 5.182201 4.586545 4.428904 4.752026 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 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): 0.2327050 0.0729530 0.0654727 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 3126.5776163915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5351653170 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3522 3344. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 370. Error on total polarization charges = 0.01193 SCF Done: E(RwB97XD) = -1795.38806564 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -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 0.12902895D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3522 3344. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 370. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 3 was old state 4 New state 4 was old state 14 New state 5 was old state 2 New state 6 was old state 10 New state 7 was old state 19 New state 8 was old state 9 New state 9 was old state 36 New state 10 was old state 3 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 164 NMult 154 NNew 10 Iteration 9 Dimension 174 NMult 164 NNew 10 Iteration 10 Dimension 180 NMult 174 NNew 6 Iteration 11 Dimension 182 NMult 180 NNew 2 Iteration 12 Dimension 184 NMult 182 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.9366 1.0328 -1.4147 6.8186 0.7654 2 -0.0075 -0.1726 0.6867 0.5014 0.0605 3 -0.2216 0.6511 -1.1803 1.8661 0.2387 4 -0.0362 -0.2663 0.4875 0.3099 0.0400 5 0.1017 0.1029 -0.2476 0.0823 0.0115 6 -0.0489 0.0470 0.3625 0.1360 0.0194 7 0.6564 -0.4753 0.3743 0.7969 0.1156 8 0.8237 -0.1218 -1.3493 2.5141 0.3709 9 0.2789 -0.1346 0.0461 0.0980 0.0145 10 0.0413 -0.3963 0.7157 0.6711 0.1038 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3261 -0.1734 0.2376 0.1929 0.7636 2 0.0016 0.0314 -0.1240 0.0164 0.0602 3 0.0419 -0.1255 0.2283 0.0696 0.2419 4 0.0085 0.0513 -0.0943 0.0116 0.0399 5 -0.0214 -0.0219 0.0517 0.0036 0.0115 6 0.0114 -0.0072 -0.0765 0.0060 0.0188 7 -0.1435 0.1039 -0.0819 0.0381 0.1167 8 -0.1823 0.0283 0.3000 0.1240 0.3737 9 -0.0622 0.0302 -0.0091 0.0049 0.0146 10 -0.0094 0.0933 -0.1662 0.0364 0.1047 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6736 5.1624 -3.9292 2 -2.0920 -0.2679 -0.1311 3 4.9235 1.0562 -0.4991 4 -2.3443 -1.2028 -0.6437 5 0.4995 -0.0389 -0.4417 6 -0.4668 0.4673 -0.0198 7 -2.9187 -2.7694 1.5986 8 2.9537 -4.0735 2.2454 9 -0.7977 -1.3100 0.8155 10 -3.1958 -0.7230 0.4030 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0154 -4.1860 8.1559 3.7104 5.8811 -0.1386 2 -0.0900 0.9084 -3.6983 0.1087 -0.1497 -1.1587 3 0.8163 -3.9361 3.6499 0.3628 0.5041 2.5738 4 -0.8311 1.0639 -2.9930 0.8475 -0.5384 0.1166 5 -0.1500 -0.6963 1.4206 -0.4372 -0.2289 0.5991 6 0.0150 -0.2383 -2.6664 0.1699 0.1082 -0.8785 7 -0.6877 2.4851 -2.1648 -1.3519 -2.7093 0.6932 8 -0.2252 0.3525 9.3220 -1.9910 -2.7344 4.4161 9 -0.1518 0.7365 1.3905 -0.9629 -0.7062 -0.3936 10 0.4502 2.9771 -4.0302 -0.0875 -0.0614 -1.4532 <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 1 152.4550 -20.9351 -39.9094 30.5368 89.67 2 -1.8130 47.5704 -28.5932 5.7214 89.07 3 -185.0616 215.6628 -179.7398 -49.7129 91.74 4 -97.3045 222.2729 -201.2259 -25.4192 94.10 5 -83.7549 -39.9893 13.4895 -36.7516 144.46 6 -23.2360 -1.3828 0.9564 -7.8875 98.02 7 -42.9582 126.4060 -83.0022 0.1486 89.99 8 61.3598 -115.1285 117.8687 21.3667 89.41 9 -26.8475 91.9523 -56.8529 2.7506 88.77 10 -174.0039 -57.4143 -86.4419 -105.9534 99.53 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 7770.0782 -3770.5749 -3930.8092 22.8980 2 -11.0749 -32.7068 63.6585 6.6256 3 771.5279 -486.3157 -416.5944 -43.7941 4 -59.9961 -226.5222 221.9386 -21.5266 5 -35.9244 2.8275 -77.3477 -36.8149 6 -16.1312 -15.5440 5.0632 -8.8707 7 1354.8967 -930.9062 -423.1224 0.2893 8 -1720.5257 -350.8534 2142.5481 23.7230 9 157.3169 -124.6724 -26.5655 2.0263 10 93.4199 -202.6387 -203.9954 -104.4047 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6316 -0.1791 -0.3361 1.1468 0.7645 2 -0.0000 -0.0054 -0.0851 0.0906 0.0604 3 -0.0093 -0.0817 -0.2694 0.3604 0.2403 4 -0.0003 -0.0137 -0.0460 0.0599 0.0399 5 -0.0022 -0.0023 -0.0128 0.0172 0.0115 6 -0.0006 -0.0003 -0.0277 0.0286 0.0191 7 -0.0942 -0.0494 -0.0306 0.1742 0.1161 8 -0.1501 -0.0034 -0.4049 0.5584 0.3723 9 -0.0173 -0.0041 -0.0004 0.0218 0.0145 10 -0.0004 -0.0370 -0.1190 0.1563 0.1042 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5817 eV 270.61 nm f=0.7654 =0.000 113 -> 114 0.67734 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.21969095 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 4.9276 eV 251.61 nm f=0.0605 =0.000 109 -> 114 0.50045 113 -> 115 0.32801 113 -> 116 -0.16253 113 -> 117 0.21335 113 -> 118 -0.10255 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2213 eV 237.46 nm f=0.2387 =0.000 109 -> 114 0.14251 110 -> 120 -0.18119 112 -> 115 0.15936 112 -> 116 0.44546 112 -> 117 0.10145 113 -> 115 -0.34404 113 -> 117 0.12963 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2667 eV 235.41 nm f=0.0400 =0.000 109 -> 114 -0.17850 110 -> 120 -0.16041 112 -> 115 0.15453 112 -> 116 0.32246 113 -> 115 0.41354 113 -> 116 -0.10632 113 -> 117 -0.19771 113 -> 118 0.11087 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7010 eV 217.48 nm f=0.0115 =0.000 103 -> 114 -0.15520 103 -> 115 -0.18903 105 -> 114 0.26222 105 -> 115 0.35979 105 -> 117 -0.14961 106 -> 114 0.20031 106 -> 115 0.23036 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8221 eV 212.95 nm f=0.0194 =0.000 113 -> 118 0.25628 113 -> 119 -0.21725 113 -> 122 -0.22212 113 -> 123 -0.17325 113 -> 124 -0.25825 113 -> 125 0.13379 113 -> 127 0.17850 113 -> 130 0.10115 113 -> 131 0.15444 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9217 eV 209.37 nm f=0.1156 =0.000 104 -> 114 0.10544 104 -> 115 0.20550 105 -> 114 0.11690 106 -> 114 -0.28285 107 -> 114 0.35057 108 -> 114 -0.12171 109 -> 114 -0.16723 110 -> 114 0.19012 112 -> 114 -0.12312 113 -> 117 0.19020 113 -> 133 -0.11256 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0214 eV 205.91 nm f=0.3709 =0.000 107 -> 114 -0.16206 109 -> 114 -0.33083 112 -> 120 -0.12493 113 -> 115 0.10397 113 -> 116 -0.18937 113 -> 117 0.39184 113 -> 119 -0.13787 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0532 eV 204.82 nm f=0.0145 =0.000 110 -> 115 0.15525 110 -> 116 0.38181 112 -> 120 0.41801 112 -> 123 0.11218 113 -> 117 0.13588 113 -> 120 -0.10101 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.3117 eV 196.44 nm f=0.1038 =0.000 101 -> 114 0.12311 103 -> 114 -0.18368 104 -> 114 0.19338 105 -> 114 0.31878 105 -> 115 -0.21961 105 -> 133 -0.12331 106 -> 114 0.23932 106 -> 115 -0.17752 110 -> 115 0.10163 112 -> 115 -0.11357 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07842 -24.84315 -24.83135 -19.25911 -14.52843 Alpha occ. eigenvalues -- -14.46293 -14.46258 -14.44417 -14.43054 -10.39266 Alpha occ. eigenvalues -- -10.38787 -10.38433 -10.38242 -10.35641 -10.35330 Alpha occ. eigenvalues -- -10.34608 -10.34444 -10.34011 -10.33846 -10.33383 Alpha occ. eigenvalues -- -10.33367 -10.32909 -10.32832 -10.32315 -10.32203 Alpha occ. eigenvalues -- -10.31788 -10.31689 -10.31514 -10.31318 -10.31065 Alpha occ. eigenvalues -- -10.28885 -8.11826 -6.06635 -6.06273 -6.05984 Alpha occ. eigenvalues -- -1.35552 -1.34660 -1.19485 -1.15579 -1.10144 Alpha occ. eigenvalues -- -1.02451 -1.01653 -0.99585 -0.99523 -0.95597 Alpha occ. eigenvalues -- -0.94011 -0.92761 -0.91415 -0.89129 -0.88001 Alpha occ. eigenvalues -- -0.87106 -0.85169 -0.84381 -0.78423 -0.77010 Alpha occ. eigenvalues -- -0.75525 -0.74462 -0.73669 -0.72826 -0.71497 Alpha occ. eigenvalues -- -0.69940 -0.69818 -0.66888 -0.66676 -0.65282 Alpha occ. eigenvalues -- -0.64478 -0.64112 -0.62741 -0.62129 -0.60439 Alpha occ. eigenvalues -- -0.59416 -0.58964 -0.58219 -0.57495 -0.57315 Alpha occ. eigenvalues -- -0.56224 -0.56080 -0.55006 -0.54693 -0.54389 Alpha occ. eigenvalues -- -0.53596 -0.53394 -0.53099 -0.52656 -0.52282 Alpha occ. eigenvalues -- -0.51194 -0.50767 -0.50380 -0.49777 -0.48860 Alpha occ. eigenvalues -- -0.48202 -0.47625 -0.47411 -0.46773 -0.46364 Alpha occ. eigenvalues -- -0.46018 -0.45775 -0.45006 -0.44455 -0.43833 Alpha occ. eigenvalues -- -0.42970 -0.42657 -0.39672 -0.39302 -0.38207 Alpha occ. eigenvalues -- -0.37898 -0.37672 -0.37419 -0.36170 -0.35568 Alpha occ. eigenvalues -- -0.34750 -0.33423 -0.31838 Alpha virt. eigenvalues -- -0.01738 0.01485 0.02554 0.03164 0.03397 Alpha virt. eigenvalues -- 0.03901 0.04414 0.04497 0.04791 0.05024 Alpha virt. eigenvalues -- 0.05294 0.05864 0.06225 0.06598 0.06854 Alpha virt. eigenvalues -- 0.07064 0.07126 0.07351 0.07773 0.08090 Alpha virt. eigenvalues -- 0.08664 0.08901 0.09260 0.09324 0.09721 Alpha virt. eigenvalues -- 0.09948 0.10141 0.10557 0.10708 0.11240 Alpha virt. eigenvalues -- 0.11803 0.11875 0.12131 0.12585 0.12831 Alpha virt. eigenvalues -- 0.12929 0.13288 0.13454 0.13927 0.14111 Alpha virt. eigenvalues -- 0.14159 0.14475 0.14902 0.15054 0.15249 Alpha virt. eigenvalues -- 0.15295 0.15531 0.15874 0.16099 0.16409 Alpha virt. eigenvalues -- 0.16493 0.16827 0.17155 0.17277 0.17416 Alpha virt. eigenvalues -- 0.17492 0.17681 0.17822 0.18017 0.18141 Alpha virt. eigenvalues -- 0.18342 0.18580 0.18901 0.19280 0.19391 Alpha virt. eigenvalues -- 0.19490 0.19576 0.19649 0.19919 0.20144 Alpha virt. eigenvalues -- 0.20624 0.20849 0.21014 0.21192 0.21317 Alpha virt. eigenvalues -- 0.21669 0.21831 0.22137 0.22334 0.22511 Alpha virt. eigenvalues -- 0.22846 0.23203 0.23329 0.23406 0.23622 Alpha virt. eigenvalues -- 0.23962 0.24268 0.24300 0.24535 0.24674 Alpha virt. eigenvalues -- 0.25050 0.25274 0.25454 0.25843 0.26208 Alpha virt. eigenvalues -- 0.26325 0.26470 0.26729 0.27053 0.27211 Alpha virt. eigenvalues -- 0.27305 0.27545 0.27956 0.28196 0.28579 Alpha virt. eigenvalues -- 0.28860 0.29081 0.29185 0.29384 0.29910 Alpha virt. eigenvalues -- 0.30125 0.30343 0.30497 0.30723 0.31055 Alpha virt. eigenvalues -- 0.31324 0.31479 0.31573 0.31721 0.31965 Alpha virt. eigenvalues -- 0.32199 0.32361 0.32382 0.32712 0.32718 Alpha virt. eigenvalues -- 0.32976 0.33260 0.33402 0.33653 0.33802 Alpha virt. eigenvalues -- 0.34153 0.34207 0.34439 0.34550 0.34820 Alpha virt. eigenvalues -- 0.35115 0.35293 0.35564 0.35710 0.36004 Alpha virt. eigenvalues -- 0.36126 0.36394 0.36711 0.36921 0.37180 Alpha virt. eigenvalues -- 0.37440 0.37533 0.38045 0.38347 0.38524 Alpha virt. eigenvalues -- 0.39202 0.39372 0.39508 0.39910 0.40215 Alpha virt. eigenvalues -- 0.40322 0.40549 0.40968 0.41388 0.41571 Alpha virt. eigenvalues -- 0.42142 0.42217 0.42365 0.42950 0.42974 Alpha virt. eigenvalues -- 0.43441 0.44031 0.44145 0.44354 0.45085 Alpha virt. eigenvalues -- 0.45148 0.45358 0.45887 0.46388 0.46732 Alpha virt. eigenvalues -- 0.47154 0.47547 0.47655 0.47858 0.48216 Alpha virt. eigenvalues -- 0.48362 0.48554 0.48768 0.49180 0.49497 Alpha virt. eigenvalues -- 0.49946 0.50340 0.50690 0.51014 0.51883 Alpha virt. eigenvalues -- 0.51920 0.52089 0.52270 0.52745 0.53061 Alpha virt. eigenvalues -- 0.53339 0.53892 0.53984 0.54176 0.54770 Alpha virt. eigenvalues -- 0.54840 0.54939 0.55391 0.56163 0.56251 Alpha virt. eigenvalues -- 0.56439 0.56668 0.56898 0.57753 0.57898 Alpha virt. eigenvalues -- 0.58193 0.58571 0.58842 0.59308 0.59566 Alpha virt. eigenvalues -- 0.60045 0.60492 0.60698 0.61181 0.61583 Alpha virt. eigenvalues -- 0.62030 0.62104 0.62863 0.63091 0.63314 Alpha virt. eigenvalues -- 0.63594 0.63791 0.64751 0.65048 0.65266 Alpha virt. eigenvalues -- 0.65675 0.66032 0.66393 0.66739 0.66944 Alpha virt. eigenvalues -- 0.67104 0.67348 0.67765 0.68362 0.68741 Alpha virt. eigenvalues -- 0.69087 0.69398 0.69462 0.70315 0.70574 Alpha virt. eigenvalues -- 0.70640 0.71163 0.71487 0.71877 0.72026 Alpha virt. eigenvalues -- 0.72458 0.72740 0.72843 0.73347 0.73595 Alpha virt. eigenvalues -- 0.74034 0.74573 0.74616 0.74919 0.75243 Alpha virt. eigenvalues -- 0.75422 0.75799 0.76117 0.76406 0.76822 Alpha virt. eigenvalues -- 0.77296 0.77850 0.78127 0.78166 0.78980 Alpha virt. eigenvalues -- 0.79494 0.79800 0.80085 0.80263 0.80686 Alpha virt. eigenvalues -- 0.81066 0.81316 0.81386 0.81502 0.81997 Alpha virt. eigenvalues -- 0.82041 0.82691 0.82947 0.83462 0.83561 Alpha virt. eigenvalues -- 0.83839 0.84054 0.84572 0.84879 0.84987 Alpha virt. eigenvalues -- 0.85310 0.85928 0.85935 0.86655 0.86751 Alpha virt. eigenvalues -- 0.87115 0.87492 0.87828 0.88521 0.88618 Alpha virt. eigenvalues -- 0.88761 0.89147 0.89420 0.89652 0.89982 Alpha virt. eigenvalues -- 0.90328 0.90883 0.91126 0.91276 0.91607 Alpha virt. eigenvalues -- 0.92275 0.92405 0.93105 0.93339 0.93812 Alpha virt. eigenvalues -- 0.94373 0.94844 0.95059 0.95539 0.95649 Alpha virt. eigenvalues -- 0.95906 0.96416 0.96675 0.96833 0.97013 Alpha virt. eigenvalues -- 0.97434 0.97544 0.97604 0.97992 0.98518 Alpha virt. eigenvalues -- 0.98667 0.99013 0.99670 1.00007 1.00429 Alpha virt. eigenvalues -- 1.00642 1.00941 1.01400 1.01928 1.02303 Alpha virt. eigenvalues -- 1.02504 1.02789 1.03036 1.03178 1.03625 Alpha virt. eigenvalues -- 1.04082 1.04560 1.05112 1.05268 1.05500 Alpha virt. eigenvalues -- 1.06017 1.06442 1.06896 1.07207 1.07387 Alpha virt. eigenvalues -- 1.07601 1.08140 1.08486 1.08981 1.09483 Alpha virt. eigenvalues -- 1.10113 1.10301 1.10816 1.11135 1.11619 Alpha virt. eigenvalues -- 1.12446 1.12704 1.12913 1.13198 1.13465 Alpha virt. eigenvalues -- 1.13914 1.14737 1.14983 1.15265 1.15788 Alpha virt. eigenvalues -- 1.16420 1.17213 1.17688 1.17980 1.18418 Alpha virt. eigenvalues -- 1.18832 1.19267 1.19491 1.20161 1.20315 Alpha virt. eigenvalues -- 1.20996 1.21927 1.22850 1.23259 1.24020 Alpha virt. eigenvalues -- 1.24176 1.24397 1.25081 1.25533 1.26277 Alpha virt. eigenvalues -- 1.26451 1.26696 1.27471 1.27840 1.28327 Alpha virt. eigenvalues -- 1.29059 1.29202 1.29799 1.30406 1.30621 Alpha virt. eigenvalues -- 1.31410 1.31998 1.32506 1.33017 1.33341 Alpha virt. eigenvalues -- 1.33897 1.34605 1.35112 1.35516 1.36054 Alpha virt. eigenvalues -- 1.37276 1.37566 1.37950 1.38614 1.38822 Alpha virt. eigenvalues -- 1.39833 1.40490 1.41564 1.41706 1.42496 Alpha virt. eigenvalues -- 1.42629 1.43160 1.43443 1.44084 1.44629 Alpha virt. eigenvalues -- 1.44802 1.46780 1.47142 1.47547 1.47992 Alpha virt. eigenvalues -- 1.48510 1.49390 1.49488 1.50225 1.50437 Alpha virt. eigenvalues -- 1.51116 1.51864 1.51920 1.52227 1.52311 Alpha virt. eigenvalues -- 1.53176 1.53740 1.54642 1.54801 1.55414 Alpha virt. eigenvalues -- 1.55916 1.56404 1.57141 1.57489 1.58103 Alpha virt. eigenvalues -- 1.58285 1.59507 1.60099 1.60352 1.60584 Alpha virt. eigenvalues -- 1.61119 1.61566 1.62370 1.64248 1.64582 Alpha virt. eigenvalues -- 1.65548 1.65834 1.66093 1.66148 1.67833 Alpha virt. eigenvalues -- 1.68260 1.68557 1.69677 1.71100 1.71802 Alpha virt. eigenvalues -- 1.72783 1.73420 1.74879 1.75270 1.75475 Alpha virt. eigenvalues -- 1.76396 1.77067 1.77550 1.79128 1.79649 Alpha virt. eigenvalues -- 1.80132 1.80918 1.81275 1.81911 1.82430 Alpha virt. eigenvalues -- 1.83994 1.84986 1.86038 1.86215 1.87284 Alpha virt. eigenvalues -- 1.87705 1.88132 1.88803 1.89785 1.90339 Alpha virt. eigenvalues -- 1.91734 1.92586 1.93204 1.94411 1.95040 Alpha virt. eigenvalues -- 1.95981 1.96188 1.97068 1.97180 1.98412 Alpha virt. eigenvalues -- 1.98702 1.99233 2.01202 2.02424 2.04020 Alpha virt. eigenvalues -- 2.04633 2.05050 2.07257 2.07975 2.08133 Alpha virt. eigenvalues -- 2.08657 2.09807 2.10588 2.10802 2.12945 Alpha virt. eigenvalues -- 2.13038 2.13822 2.14503 2.14866 2.15794 Alpha virt. eigenvalues -- 2.16829 2.17429 2.18241 2.18858 2.19291 Alpha virt. eigenvalues -- 2.20044 2.21553 2.23181 2.23863 2.24572 Alpha virt. eigenvalues -- 2.24904 2.26051 2.27265 2.27283 2.28650 Alpha virt. eigenvalues -- 2.30007 2.31602 2.33324 2.33810 2.35536 Alpha virt. eigenvalues -- 2.35885 2.37664 2.38797 2.39028 2.39637 Alpha virt. eigenvalues -- 2.41480 2.42579 2.43950 2.44774 2.45419 Alpha virt. eigenvalues -- 2.46041 2.47247 2.48293 2.49307 2.49779 Alpha virt. eigenvalues -- 2.50859 2.53087 2.53559 2.54196 2.55856 Alpha virt. eigenvalues -- 2.56210 2.58286 2.58606 2.59629 2.61192 Alpha virt. eigenvalues -- 2.62110 2.62371 2.63085 2.63897 2.64302 Alpha virt. eigenvalues -- 2.65643 2.67286 2.68482 2.69434 2.70345 Alpha virt. eigenvalues -- 2.72388 2.73527 2.74616 2.76053 2.76431 Alpha virt. eigenvalues -- 2.77597 2.78380 2.79635 2.82885 2.83564 Alpha virt. eigenvalues -- 2.85683 2.87549 2.88036 2.91769 2.91884 Alpha virt. eigenvalues -- 2.93081 2.94110 2.97219 2.97712 2.98197 Alpha virt. eigenvalues -- 2.98432 2.98773 2.99869 3.00387 3.01167 Alpha virt. eigenvalues -- 3.01472 3.02514 3.03414 3.03746 3.04765 Alpha virt. eigenvalues -- 3.05195 3.05464 3.06735 3.07109 3.07938 Alpha virt. eigenvalues -- 3.10455 3.11458 3.12576 3.12725 3.13455 Alpha virt. eigenvalues -- 3.15651 3.16114 3.17838 3.18643 3.19717 Alpha virt. eigenvalues -- 3.19825 3.21464 3.22377 3.22497 3.23191 Alpha virt. eigenvalues -- 3.23780 3.24417 3.26160 3.26794 3.27491 Alpha virt. eigenvalues -- 3.28039 3.28478 3.30277 3.31362 3.31864 Alpha virt. eigenvalues -- 3.33260 3.34047 3.35356 3.35798 3.36635 Alpha virt. eigenvalues -- 3.37798 3.38229 3.38546 3.39786 3.40112 Alpha virt. eigenvalues -- 3.42142 3.42362 3.42678 3.43670 3.44564 Alpha virt. eigenvalues -- 3.45027 3.45335 3.45678 3.47087 3.48571 Alpha virt. eigenvalues -- 3.48744 3.49243 3.49584 3.49926 3.50313 Alpha virt. eigenvalues -- 3.51036 3.51576 3.52426 3.52922 3.53014 Alpha virt. eigenvalues -- 3.53855 3.54371 3.54985 3.55687 3.56395 Alpha virt. eigenvalues -- 3.56734 3.57219 3.57585 3.58130 3.58529 Alpha virt. eigenvalues -- 3.59313 3.60842 3.61198 3.61501 3.62260 Alpha virt. eigenvalues -- 3.63007 3.63803 3.64442 3.64778 3.65948 Alpha virt. eigenvalues -- 3.66420 3.67094 3.67810 3.68043 3.68547 Alpha virt. eigenvalues -- 3.69167 3.69407 3.69659 3.70574 3.70821 Alpha virt. eigenvalues -- 3.71841 3.72161 3.72614 3.73251 3.74139 Alpha virt. eigenvalues -- 3.74360 3.74822 3.75408 3.76579 3.76642 Alpha virt. eigenvalues -- 3.77426 3.78402 3.78454 3.78781 3.79689 Alpha virt. eigenvalues -- 3.80432 3.80577 3.80935 3.81652 3.82797 Alpha virt. eigenvalues -- 3.82891 3.84211 3.85673 3.86262 3.86634 Alpha virt. eigenvalues -- 3.87053 3.87335 3.87797 3.89117 3.90128 Alpha virt. eigenvalues -- 3.90605 3.91814 3.92747 3.93503 3.94121 Alpha virt. eigenvalues -- 3.94808 3.96255 3.96561 3.97241 3.97463 Alpha virt. eigenvalues -- 3.98725 3.98960 4.00219 4.01468 4.01619 Alpha virt. eigenvalues -- 4.02584 4.04288 4.06058 4.07421 4.07849 Alpha virt. eigenvalues -- 4.09902 4.10470 4.11708 4.11994 4.13108 Alpha virt. eigenvalues -- 4.13831 4.15100 4.15896 4.16093 4.17136 Alpha virt. eigenvalues -- 4.17572 4.17815 4.18715 4.20149 4.21231 Alpha virt. eigenvalues -- 4.22154 4.22652 4.24825 4.25541 4.26351 Alpha virt. eigenvalues -- 4.27627 4.28811 4.29383 4.31203 4.32745 Alpha virt. eigenvalues -- 4.34546 4.34836 4.40057 4.41764 4.42479 Alpha virt. eigenvalues -- 4.46003 4.49185 4.51430 4.53681 4.60642 Alpha virt. eigenvalues -- 4.61053 4.61996 4.63967 4.66448 4.68885 Alpha virt. eigenvalues -- 4.75034 4.77759 4.79070 4.85405 4.89178 Alpha virt. eigenvalues -- 4.90668 4.91764 4.91869 4.93714 4.95799 Alpha virt. eigenvalues -- 4.99475 5.06361 5.09014 5.12228 5.12720 Alpha virt. eigenvalues -- 5.15916 5.16478 5.17380 5.20047 5.20897 Alpha virt. eigenvalues -- 5.21815 5.22963 5.24620 5.26845 5.28740 Alpha virt. eigenvalues -- 5.31235 5.32190 5.36785 5.38715 5.39691 Alpha virt. eigenvalues -- 5.41900 5.44514 5.47271 5.51652 5.57654 Alpha virt. eigenvalues -- 5.62784 5.64569 5.71261 5.73275 5.79868 Alpha virt. eigenvalues -- 5.85100 5.90567 6.05704 6.07581 6.47721 Alpha virt. eigenvalues -- 6.54657 6.62440 6.73712 6.89767 6.95361 Alpha virt. eigenvalues -- 7.10367 7.23216 7.27501 7.38842 7.61939 Alpha virt. eigenvalues -- 8.26961 8.35102 8.35944 8.36690 8.39232 Alpha virt. eigenvalues -- 8.39837 8.44585 8.45031 8.46634 8.47242 Alpha virt. eigenvalues -- 8.49358 8.50791 8.51644 8.52673 8.53096 Alpha virt. eigenvalues -- 8.55858 8.58273 8.59173 8.59596 8.60560 Alpha virt. eigenvalues -- 8.61240 8.61829 8.63039 8.64445 8.65156 Alpha virt. eigenvalues -- 8.66168 8.67546 8.68254 8.69293 8.71835 Alpha virt. eigenvalues -- 8.75411 8.76353 8.76773 8.78549 8.79739 Alpha virt. eigenvalues -- 8.81017 8.81199 8.84247 8.85454 8.86112 Alpha virt. eigenvalues -- 8.87300 8.88593 8.89450 8.91791 8.94060 Alpha virt. eigenvalues -- 8.94782 8.97095 8.98267 9.00960 9.01656 Alpha virt. eigenvalues -- 9.05437 9.08188 9.18408 9.25290 9.29163 Alpha virt. eigenvalues -- 9.31857 9.35651 9.38710 9.61241 9.68999 Alpha virt. eigenvalues -- 9.86612 9.91118 17.48236 17.87256 17.98860 Alpha virt. eigenvalues -- 23.83691 23.87163 23.99103 24.04911 24.11716 Alpha virt. eigenvalues -- 24.14100 24.15859 24.16846 24.17361 24.19572 Alpha virt. eigenvalues -- 24.20385 24.21149 24.22569 24.24270 24.27621 Alpha virt. eigenvalues -- 24.29561 24.31762 24.32482 24.33799 24.38226 Alpha virt. eigenvalues -- 24.39076 24.42804 35.75651 35.76990 35.87386 Alpha virt. eigenvalues -- 35.88318 36.01535 50.32238 67.01780 67.05312 Alpha virt. eigenvalues -- 189.57641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.803206 -0.006815 0.000006 0.018877 -0.015472 -0.002598 2 F -0.006815 9.253027 0.000168 -0.003646 -0.000730 -0.001250 3 F 0.000006 0.000168 9.308275 0.002921 0.000778 0.000117 4 O 0.018877 -0.003646 0.002921 8.457788 0.053529 -0.033819 5 N -0.015472 -0.000730 0.000778 0.053529 6.656648 -0.149342 6 N -0.002598 -0.001250 0.000117 -0.033819 -0.149342 7.269738 7 N 0.000337 -0.000363 0.001189 -0.004575 0.047952 -0.025598 8 N -0.223912 0.000010 -0.000023 0.019023 -0.007825 0.005638 9 N 0.000051 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.005653 -0.002334 0.001267 0.013276 -0.009746 0.319047 11 C -0.012095 -0.006142 -0.014316 -0.036141 0.258065 -0.145765 12 C 0.179997 -0.069804 -0.000855 0.006921 -0.378965 -0.080878 13 C 0.135837 -0.108596 -0.035867 0.121219 -0.096478 -0.002820 14 C 0.222078 -0.025026 0.003884 -0.039353 -0.013659 -0.021813 15 C -0.143871 -0.029481 -0.003169 0.086263 -0.003985 0.002148 16 C -1.499467 0.025393 0.000159 0.033233 0.012074 -0.003555 17 C -3.221365 -0.002091 -0.000003 -0.054642 0.013267 0.015653 18 C 2.769974 0.005184 0.000014 -0.020054 -0.002678 -0.010697 19 C -0.015203 -0.000000 -0.000000 -0.000280 -0.000139 0.000126 20 C 0.281919 -0.000032 -0.000001 0.002702 -0.002431 0.002596 21 C -0.208561 -0.000018 -0.000000 -0.001294 -0.000063 0.002412 22 C -0.034343 -0.000002 -0.000000 0.001900 -0.000640 0.000803 23 C -0.032779 -0.000001 0.000000 0.000536 -0.000637 0.000246 24 C -0.056726 0.000000 0.000001 -0.003089 0.002447 -0.002268 25 C 0.315433 0.000107 -0.000002 0.027117 -0.002067 -0.008329 26 C -0.049117 0.025965 -0.074267 -0.085723 0.049642 0.092320 27 C 0.046170 0.016979 -0.037621 -0.067062 0.141307 0.039859 28 C 0.019623 -0.000361 0.332978 0.074660 0.050771 -0.007439 29 C -0.006094 0.081740 -0.192138 0.031393 0.023019 0.014591 30 C -0.023093 -0.011459 0.034207 -0.009453 0.044347 -0.018700 31 C -0.098143 0.161508 0.014587 -0.049057 0.101704 -0.011699 32 H 0.000382 -0.000048 -0.000030 0.001310 0.013718 -0.046874 33 H -0.000395 0.002672 -0.001911 -0.002026 -0.074531 0.008470 34 H 0.006456 -0.001428 0.000500 0.035599 -0.071969 0.101476 35 H -0.158140 0.018393 0.000172 -0.014769 -0.004449 -0.006383 36 H -0.187808 -0.000042 -0.000000 -0.000109 -0.000722 0.000515 37 H 0.011248 0.000004 0.000000 -0.000372 0.000281 -0.000189 38 H 0.000482 -0.000000 -0.000000 0.000037 0.000002 0.000014 39 H 0.000069 0.000000 -0.000000 -0.000277 -0.000080 0.000382 40 H 0.001220 0.000049 -0.000008 0.004482 0.003542 -0.007267 41 H -0.000528 -0.001389 -0.025919 -0.005762 0.010775 -0.014242 42 H 0.000026 -0.001220 -0.014378 -0.000450 0.000072 -0.000158 43 H 0.000988 -0.025190 -0.001130 0.000122 -0.001182 0.000122 44 H -0.007672 0.006032 -0.000101 0.008955 0.024838 -0.009918 45 H -0.081909 -0.003018 0.000030 -0.006366 -0.088900 0.029367 46 H -0.005994 -0.001693 0.000592 -0.014395 -0.002568 0.001902 47 H 0.002915 0.000574 -0.000179 -0.001110 -0.000266 0.000335 48 H 0.003363 0.002394 -0.001124 0.004243 0.001631 -0.001693 7 8 9 10 11 12 1 S 0.000337 -0.223912 0.000051 0.005653 -0.012095 0.179997 2 F -0.000363 0.000010 0.000000 -0.002334 -0.006142 -0.069804 3 F 0.001189 -0.000023 0.000000 0.001267 -0.014316 -0.000855 4 O -0.004575 0.019023 0.000000 0.013276 -0.036141 0.006921 5 N 0.047952 -0.007825 0.000000 -0.009746 0.258065 -0.378965 6 N -0.025598 0.005638 0.000000 0.319047 -0.145765 -0.080878 7 N 6.891293 -0.000201 0.000000 0.316153 0.165794 0.066082 8 N -0.000201 7.113162 0.000032 0.001144 0.003028 0.169240 9 N 0.000000 0.000032 6.848257 0.000000 -0.000000 -0.000002 10 C 0.316153 0.001144 0.000000 5.029118 -0.325077 0.004508 11 C 0.165794 0.003028 -0.000000 -0.325077 6.410751 -1.267786 12 C 0.066082 0.169240 -0.000002 0.004508 -1.267786 13.053689 13 C 0.009666 0.010500 -0.000008 -0.056960 0.364309 -2.247427 14 C 0.010273 -0.261226 0.000024 -0.028078 -0.056747 0.765241 15 C 0.000952 0.100773 0.000000 0.001772 -0.015129 -0.230645 16 C 0.004367 0.420662 -0.000166 -0.015457 0.014856 0.202369 17 C -0.000556 0.144864 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-0.000118 -0.002499 -0.000542 34 H -0.000978 0.000143 0.001303 -0.034217 -0.036202 -0.000278 35 H -0.000147 -0.000004 0.000018 -0.002498 -0.001920 -0.000462 36 H -0.031410 0.001812 -0.000263 -0.000268 0.000077 0.000000 37 H 0.680175 -0.014469 0.001766 -0.003060 0.000010 0.000000 38 H -0.014469 0.621578 -0.001010 0.001940 -0.000002 0.000000 39 H 0.001766 -0.001010 0.617198 -0.016364 -0.000037 -0.000000 40 H -0.003060 0.001940 -0.016364 0.688697 0.001705 0.000007 41 H 0.000010 -0.000002 -0.000037 0.001705 0.649469 0.002761 42 H 0.000000 0.000000 -0.000000 0.000007 0.002761 0.640803 43 H -0.000000 0.000000 -0.000000 0.000003 0.001059 0.004071 44 H 0.000231 -0.000011 0.000001 0.000635 0.000917 -0.000204 45 H 0.000558 -0.000163 -0.000037 -0.003387 -0.005459 -0.000244 46 H 0.000402 -0.000041 0.000308 -0.007732 -0.002235 -0.000096 47 H -0.000438 0.000035 -0.000054 0.001978 -0.000096 0.000095 48 H 0.000011 0.000000 -0.000019 0.000800 -0.000785 -0.000623 43 44 45 46 47 48 1 S 0.000988 -0.007672 -0.081909 -0.005994 0.002915 0.003363 2 F -0.025190 0.006032 -0.003018 -0.001693 0.000574 0.002394 3 F -0.001130 -0.000101 0.000030 0.000592 -0.000179 -0.001124 4 O 0.000122 0.008955 -0.006366 -0.014395 -0.001110 0.004243 5 N -0.001182 0.024838 -0.088900 -0.002568 -0.000266 0.001631 6 N 0.000122 -0.009918 0.029367 0.001902 0.000335 -0.001693 7 N 0.000169 -0.006571 0.004973 0.000008 0.000062 0.000196 8 N -0.000121 0.014066 -0.027778 -0.010787 0.006652 0.005269 9 N -0.000000 -0.000000 -0.000008 0.000000 0.000000 -0.000000 10 C -0.000056 -0.000120 -0.030416 -0.001372 0.000299 0.001152 11 C 0.000906 0.052429 0.011697 0.004585 -0.001043 -0.008544 12 C 0.001508 0.400740 0.232262 -0.018735 -0.028006 0.016554 13 C 0.005594 -0.144063 -0.033975 -0.007271 -0.020111 0.013240 14 C -0.003561 0.027347 0.062119 0.002570 -0.072802 -0.133537 15 C 0.004065 0.002416 -0.065140 0.326420 0.524200 0.488345 16 C -0.002996 0.001272 0.182106 0.020621 0.011288 -0.073352 17 C -0.000037 -0.006301 0.068209 -0.004888 0.007010 -0.008686 18 C -0.000471 0.000760 -0.081793 -0.016379 -0.023423 0.002702 19 C 0.000000 0.000088 0.001607 0.000115 -0.000044 -0.000005 20 C -0.000015 -0.001506 0.005741 -0.000773 -0.002775 0.002429 21 C -0.000012 -0.000753 0.000205 0.002401 -0.002227 0.000167 22 C -0.000001 -0.000175 -0.001477 0.000654 -0.000266 0.000078 23 C 0.000000 0.000126 0.003913 0.000722 -0.000253 -0.000078 24 C 0.000005 0.000926 0.004172 -0.001243 0.001643 -0.001243 25 C 0.000016 0.002247 -0.017541 0.004702 0.001797 -0.001777 26 C 0.009919 -0.028714 -0.043866 0.041963 0.011082 0.012096 27 C 0.008557 -0.003703 0.006287 0.017779 -0.006775 0.023352 28 C -0.019528 -0.003611 0.005720 -0.005597 -0.008118 -0.003749 29 C -0.085819 0.008817 -0.000604 -0.001955 0.002320 0.010634 30 C 0.379339 0.042221 -0.017267 0.000961 0.004986 0.016006 31 C -0.022750 0.016619 -0.030196 -0.003794 0.012974 0.049318 32 H -0.000039 0.001754 -0.004555 -0.000124 0.000010 0.000045 33 H -0.000506 -0.019392 0.017753 0.000255 -0.000295 -0.000726 34 H 0.000018 -0.006361 0.022143 0.009342 0.001078 -0.003652 35 H -0.006359 -0.023549 0.028006 0.007449 -0.034265 -0.018286 36 H -0.000002 -0.000743 -0.001783 -0.000679 0.001467 -0.000383 37 H -0.000000 0.000231 0.000558 0.000402 -0.000438 0.000011 38 H 0.000000 -0.000011 -0.000163 -0.000041 0.000035 0.000000 39 H -0.000000 0.000001 -0.000037 0.000308 -0.000054 -0.000019 40 H 0.000003 0.000635 -0.003387 -0.007732 0.001978 0.000800 41 H 0.001059 0.000917 -0.005459 -0.002235 -0.000096 -0.000785 42 H 0.004071 -0.000204 -0.000244 -0.000096 0.000095 -0.000623 43 H 0.665483 -0.002822 0.000543 0.000326 0.000164 -0.001543 44 H -0.002822 0.700102 -0.104218 -0.003243 0.001355 0.002623 45 H 0.000543 -0.104218 0.806239 0.008629 -0.005250 -0.005921 46 H 0.000326 -0.003243 0.008629 0.634535 -0.027099 -0.041350 47 H 0.000164 0.001355 -0.005250 -0.027099 0.578563 -0.006249 48 H -0.001543 0.002623 -0.005921 -0.041350 -0.006249 0.601910 Mulliken charges: 1 1 S -0.734209 2 F -0.298020 3 F -0.298800 4 O -0.552283 5 N 0.419114 6 N -0.294583 7 N -0.414412 8 N -0.126432 9 N -0.231561 10 C 0.302437 11 C 0.177895 12 C -0.503254 13 C -0.147070 14 C -0.098966 15 C -0.440128 16 C 1.136602 17 C 0.709690 18 C -0.385710 19 C -0.822853 20 C 0.611110 21 C -0.131297 22 C -0.283761 23 C 1.035636 24 C -0.419448 25 C 0.017825 26 C 0.343855 27 C -0.222948 28 C -0.032754 29 C 0.097860 30 C -0.225474 31 C 0.224589 32 H 0.025675 33 H 0.035735 34 H 0.526345 35 H 0.101693 36 H 0.035266 37 H 0.031550 38 H 0.072243 39 H 0.086966 40 H 0.002140 41 H 0.060248 42 H 0.087271 43 H 0.091163 44 H 0.056232 45 H 0.158991 46 H 0.092802 47 H 0.068263 48 H 0.054763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.734209 2 F -0.298020 3 F -0.298800 4 O -0.025938 5 N 0.419114 6 N -0.294583 7 N -0.414412 8 N -0.126432 9 N -0.231561 10 C 0.328112 11 C 0.213631 12 C -0.288031 13 C -0.147070 14 C 0.002727 15 C -0.224298 16 C 1.136602 17 C 0.744956 18 C -0.385710 19 C -0.822853 20 C 0.611110 21 C -0.099747 22 C -0.211518 23 C 1.035636 24 C -0.332481 25 C 0.019965 26 C 0.343855 27 C -0.162700 28 C -0.032754 29 C 0.185132 30 C -0.134310 31 C 0.224589 Electronic spatial extent (au): = 99859.0794 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3625 Y= 0.5604 Z= -2.8402 Tot= 10.7593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.1236 YY= -197.3425 ZZ= -230.6818 XY= -84.7280 XZ= -78.5811 YZ= -5.9318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9257 YY= 12.7068 ZZ= -20.6326 XY= -84.7280 XZ= -78.5811 YZ= -5.9318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -295.1321 YYY= -5118.6279 ZZZ= -3875.8914 XYY= -887.5704 XXY= -1689.2453 XXZ= -1208.6962 XZZ= -902.7634 YZZ= -1564.5049 YYZ= -1199.9046 XYZ= -484.6514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4173.5872 YYYY= -93739.1407 ZZZZ= -58527.0890 XXXY= -2175.5888 XXXZ= -2764.3940 YYYX= -10528.1284 YYYZ= -27110.4301 ZZZX= -11482.7094 ZZZY= -24002.1184 XXYY= -16231.2506 XXZZ= -10835.0716 YYZZ= -21781.3910 XXYZ= -8437.2987 YYXZ= -4323.5373 ZZXY= -4863.6967 N-N= 3.126535165317D+03 E-N=-1.046123680728D+04 KE= 1.789357792322D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\05-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0,-2.98 9547,7.925651,6.668882\F,0,-2.02691,10.803025,2.837055\F,0,2.392315,9. 501241,-0.01731\O,0,1.075134,8.397558,4.448429\N,0,1.119738,11.156873, 5.091451\N,0,2.130779,10.894194,5.949682\N,0,2.731806,12.509995,4.4846 74\N,0,-0.506586,7.357912,6.483924\N,0,3.781665,4.284413,11.991175\C,0 ,3.068873,11.730124,5.545955\C,0,1.499566,12.115138,4.226281\C,0,-0.10 6809,10.393299,5.13732\C,0,-0.065823,9.168203,4.182684\C,0,-1.361618,8 .311126,4.364732\C,0,-1.361161,7.093721,3.429086\C,0,-1.492947,7.85435 8,5.794024\C,0,-2.206197,7.239654,8.036425\C,0,-0.887365,7.011427,7.76 3729\C,0,2.9943,4.749082,11.278123\C,0,0.112473,6.436283,8.682715\C,0, -0.105112,6.411609,10.065218\C,0,0.834167,5.856797,10.919477\C,0,2.017 053,5.323035,10.396241\C,0,2.250149,5.351793,9.017429\C,0,1.301876,5.9 05411,8.171371\C,0,0.051382,9.656433,2.74142\C,0,1.177144,9.340404,1.9 83311\C,0,1.296374,9.82057,0.689098\C,0,0.328568,10.617973,0.100598\C, 0,-0.800132,10.940085,0.845866\C,0,-0.917286,10.458272,2.13812\H,0,4.0 29211,11.783869,6.03836\H,0,0.854218,12.487431,3.44359\H,0,0.936668,7. 976381,5.314089\H,0,-2.220455,8.943208,4.127203\H,0,-2.754134,7.026742 ,8.942042\H,0,-1.006538,6.845164,10.484591\H,0,0.661174,5.842941,11.98 9449\H,0,3.168699,4.939926,8.615307\H,0,1.476763,5.92504,7.102174\H,0, 1.956956,8.727252,2.414432\H,0,0.457952,10.97674,-0.913209\H,0,-1.5890 9,11.560225,0.437349\H,0,-0.944061,11.045914,4.886463\H,0,-0.22099,10. 056631,6.168283\H,0,-0.475022,6.482308,3.610794\H,0,-2.2516,6.483267,3 .596951\H,0,-1.354985,7.41431,2.384906\\Version=ES64L-G16RevA.03\HF=-1 795.3880656\RMSD=5.703e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 1 days 16 hours 19 minutes 42.6 seconds. Elapsed time: 0 days 10 hours 5 minutes 49.7 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 5 09:59:14 2024.