Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-131053.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= 131055. 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=n-h exane) ---------------------------------------------------------------------- 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=142,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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 -2.98853 7.92516 6.66674 F -2.03208 10.80016 2.83738 F 2.38765 9.51013 -0.02144 O 1.07589 8.39867 4.44262 N 1.12034 11.15378 5.09298 N 2.12582 10.89085 5.95751 N 2.73975 12.49965 4.48969 N -0.50519 7.35777 6.48345 N 3.77941 4.285 11.99463 C 3.0684 11.72247 5.55556 C 1.50822 12.10776 4.22601 C -0.10726 10.39266 5.13522 C -0.06607 9.16801 4.17997 C -1.36052 8.30893 4.36292 C -1.35771 7.09096 3.42807 C -1.49114 7.85307 5.79251 C -2.20539 7.24069 8.03536 C -0.88642 7.01248 7.76339 C 2.99307 4.75015 11.2809 C 0.11305 6.43801 8.68318 C -0.10405 6.41574 10.06567 C 0.83464 5.86089 10.92054 C 2.01663 5.32452 10.39822 C 2.24916 5.35126 9.01937 C 1.30161 5.90492 8.17253 C 0.04862 9.65747 2.73893 C 1.17456 9.34455 1.97988 C 1.29224 9.82637 0.68608 C 0.32239 10.62278 0.09943 C -0.80645 10.94195 0.84572 C -0.92197 10.45824 2.13737 H 4.02622 11.77509 6.05284 H 0.86866 12.47854 3.43782 H 0.94556 7.98478 5.31258 H -2.22047 8.93952 4.12504 H -2.75324 7.02791 8.94104 H -1.00466 6.85174 10.48441 H 0.66229 5.84887 11.99066 H 3.16729 4.93767 8.618 H 1.47611 5.92322 7.10324 H 1.95608 8.73325 2.41053 H 0.45092 10.98299 -0.91397 H -1.59696 11.56113 0.4387 H -0.94353 11.0461 4.88274 H -0.22367 10.05564 6.16589 H -0.46988 6.48217 3.61003 H -2.24662 6.47828 3.59628 H -1.35214 7.41104 2.38372 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988533 7.925156 6.666744 2 9 0 -2.032085 10.800159 2.837382 3 9 0 2.387652 9.510132 -0.021441 4 8 0 1.075892 8.398670 4.442620 5 7 0 1.120341 11.153783 5.092979 6 7 0 2.125817 10.890851 5.957506 7 7 0 2.739751 12.499651 4.489691 8 7 0 -0.505191 7.357772 6.483449 9 7 0 3.779408 4.284996 11.994632 10 6 0 3.068402 11.722469 5.555564 11 6 0 1.508219 12.107755 4.226006 12 6 0 -0.107256 10.392662 5.135223 13 6 0 -0.066070 9.168010 4.179971 14 6 0 -1.360520 8.308933 4.362924 15 6 0 -1.357710 7.090962 3.428071 16 6 0 -1.491142 7.853067 5.792510 17 6 0 -2.205389 7.240688 8.035361 18 6 0 -0.886415 7.012482 7.763390 19 6 0 2.993072 4.750153 11.280897 20 6 0 0.113054 6.438005 8.683182 21 6 0 -0.104045 6.415742 10.065666 22 6 0 0.834636 5.860892 10.920536 23 6 0 2.016633 5.324524 10.398223 24 6 0 2.249161 5.351265 9.019369 25 6 0 1.301609 5.904923 8.172535 26 6 0 0.048617 9.657472 2.738931 27 6 0 1.174558 9.344554 1.979881 28 6 0 1.292240 9.826367 0.686078 29 6 0 0.322392 10.622775 0.099434 30 6 0 -0.806453 10.941948 0.845719 31 6 0 -0.921967 10.458236 2.137370 32 1 0 4.026218 11.775092 6.052839 33 1 0 0.868655 12.478535 3.437816 34 1 0 0.945560 7.984781 5.312582 35 1 0 -2.220473 8.939521 4.125041 36 1 0 -2.753241 7.027914 8.941036 37 1 0 -1.004658 6.851735 10.484413 38 1 0 0.662292 5.848873 11.990661 39 1 0 3.167285 4.937674 8.618003 40 1 0 1.476114 5.923220 7.103242 41 1 0 1.956082 8.733250 2.410533 42 1 0 0.450924 10.982989 -0.913973 43 1 0 -1.596963 11.561128 0.438699 44 1 0 -0.943534 11.046104 4.882742 45 1 0 -0.223668 10.055639 6.165886 46 1 0 -0.469878 6.482174 3.610033 47 1 0 -2.246618 6.478283 3.596279 48 1 0 -1.352137 7.411043 2.383724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883078 0.000000 3 F 8.726244 5.419512 0.000000 4 O 4.657305 4.243048 4.783712 0.000000 5 N 5.457437 3.892372 5.519507 2.831182 0.000000 6 N 5.954405 5.199187 6.141885 3.099708 1.351859 7 N 7.647143 5.328116 5.423238 4.425911 2.190389 8 N 2.553920 5.241683 7.437391 2.783572 4.357231 9 N 9.351052 12.652116 13.176686 9.014666 10.093745 10 C 7.234692 5.852703 6.038281 4.031920 2.081425 11 C 6.608488 4.021422 5.055873 3.740473 1.346163 12 C 4.090953 3.025077 5.796086 2.419823 1.445020 13 C 4.033549 2.886463 4.877465 1.401765 2.486855 14 C 2.846980 2.997413 5.891887 2.439366 3.844584 15 C 3.720815 3.815998 5.637309 2.943098 5.041743 16 C 1.735414 4.208414 7.182822 2.951195 4.266604 17 C 1.718989 6.302290 9.547694 5.001551 5.918649 18 C 2.540572 6.318593 8.806893 4.098741 5.320577 19 C 8.194550 11.538965 12.278712 7.984315 9.099666 20 C 3.987165 7.602854 9.506957 4.770077 6.011884 21 C 4.706514 8.671133 10.841288 6.078067 6.976802 22 C 6.080506 9.897062 11.638543 6.961459 7.877610 23 C 6.763055 10.175510 11.235051 6.767908 7.932794 24 C 6.292313 9.286360 9.952467 5.622265 7.096477 25 C 4.975346 7.971243 9.017664 4.492437 6.088272 26 C 5.258604 2.375868 3.621111 2.354237 2.988157 27 C 6.427496 3.624452 2.346125 2.639984 3.601059 28 C 7.596577 4.077685 1.341833 4.024516 4.605688 29 C 7.833833 3.615437 2.349018 4.937375 5.084701 30 C 6.909909 2.342861 3.606157 4.790531 4.668686 31 C 5.585912 1.356204 4.063612 3.680683 3.659294 32 H 8.025311 6.927676 6.686690 4.764185 3.122736 33 H 6.785067 3.404667 4.804709 4.206884 2.134919 34 H 4.161057 4.787415 5.732201 0.972175 3.181407 35 H 2.842377 2.270579 6.225249 3.355503 4.123215 36 H 2.456178 7.211414 10.626203 6.064403 6.843608 37 H 4.434252 8.667338 11.355519 6.574569 7.217396 38 H 6.781118 10.749764 12.675657 7.977810 8.713776 39 H 7.115234 9.737441 9.805875 5.812593 7.433424 40 H 4.912367 7.368145 8.028571 3.656083 5.614848 41 H 6.574007 4.512182 2.589266 2.239655 3.708498 42 H 8.868341 4.502380 2.591686 5.980165 6.046550 43 H 7.344747 2.553837 4.505049 5.759920 5.404812 44 H 4.135819 2.330006 6.124298 3.358675 2.077348 45 H 3.526230 3.860521 6.737921 2.721038 2.040444 46 H 4.215365 4.656444 5.524637 2.599147 5.152849 47 H 3.474426 4.393240 6.614867 3.929790 5.952884 48 H 4.613715 3.486293 4.917013 3.333134 5.240354 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436380 6.398722 0.000000 9 N 9.100471 11.175222 7.627115 0.000000 10 C 1.319702 1.359452 5.716828 9.863221 0.000000 11 C 2.204626 1.319008 5.631359 11.256350 2.085747 12 C 2.431246 3.600217 3.344641 9.973025 3.468411 13 C 3.306385 4.366737 2.962398 9.985011 4.271116 14 C 4.622071 5.864334 2.476474 10.042604 5.717514 15 C 5.742139 6.868052 3.183286 10.375423 6.750374 16 C 4.726283 6.417830 1.301850 8.886852 5.984802 17 C 6.033284 8.042567 2.304954 7.760782 7.351777 18 C 5.232256 7.346782 1.379422 6.863854 6.534451 19 C 8.173053 10.307248 6.484831 1.159359 9.022101 20 C 5.595388 7.824861 2.463133 5.389184 6.814810 21 C 6.471156 8.728839 3.725670 4.831376 7.652894 22 C 7.183265 9.437073 4.870680 3.508392 8.254134 23 C 7.121509 9.322880 5.081255 2.595480 8.092667 24 C 6.330658 8.476915 4.247754 3.511520 7.298037 25 C 5.517712 7.689085 2.868503 4.834468 6.619210 26 C 4.024327 4.287813 4.429079 11.333592 4.617005 27 C 4.372348 4.324767 5.201056 11.518663 4.693254 28 C 5.442052 4.869210 6.552422 12.836518 5.519225 29 C 6.135244 5.351695 7.218087 13.914530 6.206388 30 C 5.893317 5.317944 6.687382 13.771107 6.148687 31 C 4.906076 4.807179 5.354903 12.545016 5.404200 32 H 2.098212 2.150213 6.342855 9.563857 1.080492 33 H 3.232651 2.146599 6.114372 12.199412 3.145692 34 H 3.202214 4.927507 1.966913 8.146711 4.305323 35 H 5.104493 6.116479 3.317561 10.935888 6.145193 36 H 6.901372 8.940209 3.346979 7.715151 8.209251 37 H 6.826948 9.047444 4.063650 5.635264 8.037874 38 H 7.997650 10.237834 5.828308 3.487426 9.038748 39 H 6.603273 8.626079 4.888791 3.493180 7.444579 40 H 5.139278 7.188663 2.523421 5.649304 6.209829 41 H 4.155126 4.372964 4.953630 10.722240 4.479275 42 H 7.073258 6.061236 8.293263 14.918914 7.018043 43 H 6.690709 6.008199 7.443062 14.676071 6.926324 44 H 3.255785 3.979180 4.044527 10.890259 4.123808 45 H 2.502215 4.191023 2.731042 9.126841 3.740126 46 H 5.628916 6.876449 3.004070 9.653265 6.615528 47 H 6.645625 7.868858 3.484511 10.566732 7.719438 48 H 6.080884 6.860946 4.186634 11.334658 6.941911 11 12 13 14 15 11 C 0.000000 12 C 2.525466 0.000000 13 C 3.335057 1.553697 0.000000 14 C 4.762296 2.551283 1.564316 0.000000 15 C 5.832535 3.921636 2.558870 1.535386 0.000000 16 C 5.436218 2.965925 2.521941 1.506185 2.487806 17 C 7.210438 4.769476 4.811994 3.916854 4.687014 18 C 6.648997 4.352007 4.261474 3.669977 4.361567 19 C 10.300999 8.900520 8.904996 8.914989 9.277692 20 C 7.345677 5.317505 5.269148 4.933196 5.495970 21 C 8.312643 6.334443 6.497525 6.138743 6.788613 22 C 9.181162 7.409045 7.561978 7.335795 7.902942 23 C 9.185149 7.608948 7.601098 7.532376 7.942891 24 C 8.317180 6.786382 6.583890 6.592426 6.877403 25 C 7.354788 5.599104 5.334684 5.232526 5.566741 26 C 3.216476 2.511377 1.526212 2.538026 3.006600 27 C 3.576547 3.563392 2.531940 3.630155 3.686233 28 C 4.216926 4.698316 3.806012 4.781102 4.692888 29 C 4.543121 5.059320 4.349486 5.134531 5.135783 30 C 4.259478 4.380689 3.848670 4.428373 4.669317 31 C 3.604042 3.107278 2.563096 3.124888 3.632398 32 H 3.128626 4.454070 5.201090 6.624728 7.603760 33 H 1.080631 2.860849 3.519102 4.817741 5.829472 34 H 4.300715 2.633964 1.925158 2.514941 3.107305 35 H 4.893980 2.756406 2.167182 1.092588 2.155759 36 H 8.136113 5.727738 5.871000 4.953765 5.687202 37 H 8.550319 6.477448 6.781745 6.302594 7.069218 38 H 10.008949 8.260463 8.517867 8.265956 8.884883 39 H 8.570426 7.253225 6.931555 7.069095 7.214404 40 H 6.821143 5.133816 4.631685 4.609497 4.785505 41 H 3.857954 3.799335 2.721953 3.871915 3.835846 42 H 5.366783 6.103509 5.432283 6.186885 6.105111 43 H 4.927946 5.063781 4.697634 5.102178 5.382933 44 H 2.751272 1.090914 2.188851 2.817125 4.234473 45 H 3.312665 1.090597 2.180959 2.755737 4.191777 46 H 5.994952 4.213029 2.775177 2.167288 1.091778 47 H 6.796051 4.718854 3.511427 2.173521 1.092624 48 H 5.799547 4.243881 2.822659 2.173364 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736837 6.615154 5.704508 0.000000 20 C 3.596085 2.537548 1.474781 4.229831 0.000000 21 C 4.716970 3.036169 2.503732 3.720633 1.399603 22 C 5.972826 4.412462 3.775678 2.454067 2.420639 23 C 6.317484 5.203871 4.268400 1.436123 2.793711 24 C 5.537283 4.937733 3.764168 2.455453 2.420120 25 C 4.154424 3.755279 2.486269 3.722426 1.399143 26 C 3.866663 6.242881 5.754602 10.281866 6.760417 27 C 4.885348 7.247008 6.567735 10.532066 7.383025 28 C 6.141399 8.539971 7.921668 11.870593 8.764996 29 C 6.585689 8.989278 8.557549 12.909118 9.551798 30 C 5.872029 8.206540 7.956209 12.714860 9.086078 31 C 4.524479 6.840035 6.597468 11.467948 7.751205 32 H 6.774313 7.957647 7.052829 8.817582 7.121521 33 H 5.701595 7.617231 7.188087 11.214052 8.035720 34 H 2.487005 4.230329 3.210601 7.090551 3.800859 35 H 2.119613 4.263433 4.327906 9.794801 5.699086 36 H 3.490987 1.079658 2.207290 6.609331 2.937708 37 H 4.822166 2.755158 2.728330 4.586162 2.159835 38 H 6.860842 5.079876 4.649978 2.672730 3.404138 39 H 6.179310 5.874434 4.633322 2.675167 3.403464 40 H 3.774511 4.019705 2.683995 4.596743 2.149220 41 H 4.908752 7.154318 6.300310 9.778741 6.928999 42 H 7.651467 10.057405 9.635872 13.929308 10.624331 43 H 6.513387 8.760460 8.651367 13.601877 9.856067 44 H 3.364972 5.100243 4.956965 9.801645 6.065830 45 H 2.568506 3.917410 3.500294 8.041078 4.420117 46 H 2.772280 4.813613 4.207743 8.592676 5.106721 47 H 2.698927 4.504266 4.415918 9.460134 5.607696 48 H 3.440135 5.718222 5.414476 10.252847 6.540394 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408034 1.399149 0.000000 24 C 2.786652 2.423847 1.398579 0.000000 25 C 2.412622 2.787743 2.408695 1.386189 0.000000 26 C 8.013312 9.053756 9.017332 7.926520 6.721285 27 C 8.694405 9.601394 9.366868 8.164283 7.084925 28 C 10.077631 10.985378 10.729264 9.507154 8.451322 29 C 10.826207 11.833604 11.704998 10.538809 9.401699 30 C 10.295015 11.402291 11.435716 10.363449 9.137712 31 C 8.936925 10.068030 10.160318 9.137785 7.880366 32 H 7.866669 8.298098 8.033095 7.295463 6.809955 33 H 9.035043 9.989267 10.047139 9.157375 8.112792 34 H 5.114231 5.997696 5.838485 4.730227 3.554140 35 H 6.792625 8.061662 8.388926 7.537085 6.164094 36 H 2.942412 4.260660 5.270354 5.276487 4.277091 37 H 1.084686 2.134239 3.386444 3.871060 3.400015 38 H 2.148073 1.083981 2.155236 3.405047 3.871686 39 H 3.870661 3.405179 2.154724 1.084022 2.148199 40 H 3.393440 3.871319 3.392270 2.143893 1.083593 41 H 8.259299 9.051422 8.684830 7.429699 6.452010 42 H 11.904630 12.901113 12.745017 11.559466 10.443900 43 H 11.017363 12.176792 12.294122 11.268672 10.010324 44 H 7.000550 8.154954 8.480542 7.728918 6.503472 45 H 5.335864 6.428266 6.731647 6.032278 4.856084 46 H 6.466332 7.451926 7.321367 6.158981 4.928266 47 H 6.815240 7.969946 8.110050 7.133870 5.819001 48 H 7.846056 8.947743 8.940602 7.825843 6.543783 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406102 1.385611 0.000000 29 C 2.823775 2.428192 1.385288 0.000000 30 C 2.442391 2.786108 2.382125 1.390361 0.000000 31 C 1.394680 2.379182 2.721804 2.393467 1.384082 32 H 5.593533 5.534299 6.330426 7.105575 7.152827 33 H 3.019818 3.470013 3.845189 3.858373 3.447616 34 H 3.197824 3.606705 4.991609 5.875735 5.636244 35 H 2.754183 4.036335 4.995209 5.050249 4.094279 36 H 7.295964 8.321785 9.609453 10.027785 9.200207 37 H 8.305061 9.126346 10.494358 11.127875 10.472514 38 H 10.023798 10.615928 12.000454 12.818227 12.341246 39 H 8.158803 8.213173 9.504238 10.629196 10.594824 40 H 5.918581 6.168086 7.513212 8.512944 8.339924 41 H 2.144867 1.081635 2.146936 3.403003 3.867634 42 H 3.906732 3.403308 2.146101 1.083175 2.163145 43 H 3.409238 3.869079 3.379066 2.163222 1.083492 44 H 2.740180 3.975951 4.909015 4.966066 4.040692 45 H 3.460736 4.470270 5.690241 6.117325 5.424883 46 H 3.333193 3.681682 4.778933 5.486034 5.257785 47 H 4.013775 4.746862 5.674720 6.000379 5.437275 48 H 2.671091 3.207139 3.963398 4.282202 3.889797 31 32 33 34 35 31 C 0.000000 32 H 6.445893 0.000000 33 H 2.996514 4.159733 0.000000 34 H 4.437072 4.940131 4.869752 0.000000 35 H 2.818413 7.125870 4.747590 3.513623 0.000000 36 H 7.836488 8.765754 8.550604 5.269004 5.208828 37 H 9.093229 8.317933 9.210033 5.642249 6.802843 38 H 10.992882 9.038462 10.823408 7.017057 8.929189 39 H 9.444426 7.353103 9.433060 5.014652 8.076473 40 H 7.139821 6.469218 7.535019 2.781723 5.624278 41 H 3.366506 5.177322 4.032985 3.162791 4.519480 42 H 3.386870 7.870618 4.620522 6.928485 6.058365 43 H 2.134824 7.948869 3.989437 6.558156 4.566257 44 H 2.807690 5.157420 2.724647 3.622863 2.577281 45 H 4.108363 4.585938 3.808669 2.526593 3.065615 46 H 4.264058 7.361872 6.146355 2.675811 3.060779 47 H 4.441074 8.569676 6.762622 3.924950 2.517532 48 H 3.087251 7.837986 5.632273 3.766536 2.474356 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728236 2.460333 0.000000 39 H 6.286977 4.955020 4.298848 0.000000 40 H 4.741865 4.295193 4.955270 2.475048 0.000000 41 H 8.230028 8.803046 10.088230 7.376049 5.490734 42 H 11.091911 12.211027 13.890047 11.609609 9.535618 43 H 9.704470 11.110607 13.083651 11.552888 9.254509 44 H 5.990880 6.998227 8.950553 8.256145 6.085167 45 H 4.823621 5.433656 7.239462 6.610976 4.565609 46 H 5.825047 6.905046 8.480437 6.379200 4.037552 47 H 5.396776 7.009160 8.906378 7.543311 5.144475 48 H 6.716265 8.127406 9.939393 8.087581 5.699690 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521469 0.000000 44 H 4.457453 5.962416 4.521254 0.000000 45 H 4.539020 7.172130 6.078907 1.773608 0.000000 46 H 3.520146 6.447623 6.092902 4.761680 4.400302 47 H 4.914627 6.921812 6.018943 4.921179 4.846925 48 H 3.562761 5.185039 4.589800 4.430092 4.751008 46 47 48 46 H 0.000000 47 H 1.776797 0.000000 48 H 1.773418 1.772125 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): 0.2329286 0.0729443 0.0654507 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 3126.6028308459 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 = 3126.5603808413 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3633 725. Error on total polarization charges = 0.00964 SCF Done: E(RwB97XD) = -1795.38542087 A.U. after 17 cycles NFock= 17 Conv=0.34D-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 0.11280820D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3633 725. 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 19 New state 6 was old state 10 New state 7 was old state 13 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 7 New state 6 was old state 5 New state 7 was old state 6 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 166 NMult 154 NNew 12 Iteration 9 Dimension 178 NMult 166 NNew 12 Iteration 10 Dimension 182 NMult 178 NNew 4 Iteration 11 Dimension 184 NMult 182 NNew 2 Iteration 12 Dimension 186 NMult 184 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 -1.8724 1.0052 -1.3769 6.4120 0.7237 2 0.0294 -0.1885 0.6811 0.5003 0.0605 3 -0.2190 0.6306 -1.1441 1.7546 0.2246 4 -0.0158 -0.2993 0.5454 0.3873 0.0500 5 0.0901 0.1018 -0.2284 0.0706 0.0098 6 -0.0122 0.0388 0.3071 0.0959 0.0136 7 -0.5875 0.4618 -0.4439 0.7556 0.1097 8 0.7234 -0.1066 -1.2470 2.0897 0.3092 9 0.4901 -0.1705 -0.2998 0.3592 0.0533 10 0.0303 -0.3891 0.7069 0.6520 0.1009 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3170 -0.1696 0.2325 0.1834 0.7220 2 -0.0050 0.0343 -0.1231 0.0163 0.0601 3 0.0415 -0.1217 0.2215 0.0656 0.2277 4 0.0045 0.0577 -0.1056 0.0145 0.0499 5 -0.0189 -0.0217 0.0476 0.0031 0.0099 6 0.0035 -0.0054 -0.0644 0.0042 0.0131 7 0.1286 -0.1010 0.0972 0.0362 0.1108 8 -0.1607 0.0249 0.2780 0.1037 0.3115 9 -0.1090 0.0385 0.0680 0.0180 0.0539 10 -0.0068 0.0917 -0.1642 0.0354 0.1018 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5516 5.0265 -3.8072 2 -2.1264 -0.3776 -0.0514 3 4.7569 1.0079 -0.5053 4 -2.5710 -1.2478 -0.5809 5 0.4465 0.0004 -0.4712 6 -0.3593 0.2962 0.0746 7 3.0404 2.4754 -1.4071 8 2.7627 -3.6505 1.9367 9 -0.0497 -2.3719 1.3826 10 -3.1437 -0.6877 0.3533 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0024 -4.1023 7.9724 3.5966 5.7355 -0.1288 2 -0.0968 0.9770 -3.6741 0.0357 -0.2664 -1.0979 3 0.7621 -3.8286 3.5378 0.3797 0.4905 2.5168 4 -0.8378 1.2761 -3.2001 0.7891 -0.5848 -0.0134 5 -0.1477 -0.6876 1.3026 -0.4015 -0.1967 0.5411 6 0.0101 -0.2000 -2.2570 0.0757 -0.0029 -0.7093 7 0.6539 -2.4466 2.6209 1.1852 2.4733 -0.4295 8 -0.2144 0.2785 8.2412 -1.6559 -2.5194 4.2708 9 -0.2273 0.8433 3.6807 -1.4529 -1.4283 0.8131 10 0.4448 2.9432 -3.9659 -0.0505 -0.0253 -1.4500 <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 1 148.8718 -4.7670 -50.8530 31.0839 89.64 2 -3.6727 52.5537 -32.9644 5.3055 89.15 3 -167.1883 194.2954 -164.8572 -45.9167 91.71 4 -109.9268 242.7806 -213.9528 -27.0330 93.63 5 -77.4782 -37.1849 10.2312 -34.8106 148.78 6 -18.7182 -6.1694 -0.5549 -8.4809 104.56 7 -35.3427 136.0609 -86.9401 4.5927 89.69 8 79.4968 -209.9202 141.6163 3.7310 89.87 9 -65.3440 174.0911 -83.2132 8.5113 88.75 10 -168.2877 -53.2945 -81.9775 -101.1866 99.41 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 7350.6560 -3572.9385 -3707.0766 23.5470 2 44.2290 -50.3462 24.7417 6.2082 3 736.7788 -449.4665 -408.8173 -40.5017 4 -28.7071 -264.0622 224.0496 -22.9066 5 -28.4442 -0.0274 -76.1021 -34.8579 6 -3.1046 -8.1265 -16.2047 -9.1453 7 1263.2029 -808.4272 -441.7314 4.3481 8 -1413.3467 -275.2337 1707.8330 6.4175 9 17.2197 -285.9894 293.0886 8.1063 10 67.4129 -189.1993 -176.6300 -99.4721 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5936 -0.1705 -0.3202 1.0843 0.7228 2 -0.0001 -0.0065 -0.0838 0.0904 0.0603 3 -0.0091 -0.0768 -0.2534 0.3392 0.2261 4 -0.0001 -0.0173 -0.0576 0.0749 0.0499 5 -0.0017 -0.0022 -0.0109 0.0148 0.0099 6 -0.0000 -0.0002 -0.0198 0.0200 0.0134 7 -0.0756 -0.0467 -0.0432 0.1654 0.1103 8 -0.1163 -0.0027 -0.3466 0.4655 0.3103 9 -0.0534 -0.0066 -0.0204 0.0804 0.0536 10 -0.0002 -0.0357 -0.1161 0.1520 0.1013 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.6066 eV 269.14 nm f=0.7237 =0.000 112 -> 114 0.10073 113 -> 114 0.67597 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.21613064 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 4.9323 eV 251.37 nm f=0.0605 =0.000 109 -> 114 0.49626 113 -> 115 0.32718 113 -> 116 -0.16224 113 -> 117 0.21592 113 -> 118 -0.10843 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2248 eV 237.30 nm f=0.2246 =0.000 109 -> 114 0.13352 110 -> 120 -0.18631 112 -> 115 0.15996 112 -> 116 0.45505 112 -> 117 0.10352 113 -> 115 -0.32816 113 -> 117 0.11872 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2711 eV 235.22 nm f=0.0500 =0.000 106 -> 115 -0.10538 109 -> 114 -0.18107 110 -> 120 -0.15215 112 -> 115 0.14616 112 -> 116 0.30351 113 -> 115 0.42759 113 -> 116 -0.10077 113 -> 117 -0.19918 113 -> 118 0.11523 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6896 eV 217.91 nm f=0.0098 =0.000 103 -> 114 -0.16678 103 -> 115 -0.19998 105 -> 114 0.28361 105 -> 115 0.38079 105 -> 117 -0.15189 106 -> 114 0.16022 106 -> 115 0.16521 107 -> 115 -0.11348 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8045 eV 213.60 nm f=0.0136 =0.000 113 -> 118 0.26851 113 -> 119 -0.22639 113 -> 122 -0.23254 113 -> 123 -0.20169 113 -> 124 -0.23586 113 -> 125 0.11204 113 -> 127 0.16986 113 -> 130 -0.12691 113 -> 131 -0.11307 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9285 eV 209.13 nm f=0.1097 =0.000 104 -> 114 -0.11295 104 -> 115 -0.20789 105 -> 114 -0.12368 106 -> 114 0.38458 107 -> 114 0.26805 109 -> 114 0.15027 110 -> 114 -0.19504 112 -> 114 0.13113 113 -> 117 -0.16706 113 -> 133 0.11236 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0399 eV 205.28 nm f=0.3092 =0.000 109 -> 114 -0.30976 110 -> 115 -0.12968 110 -> 116 -0.19516 112 -> 120 -0.22985 113 -> 116 -0.19634 113 -> 117 0.34938 113 -> 119 -0.11957 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0581 eV 204.66 nm f=0.0533 =0.000 106 -> 114 0.12214 109 -> 114 -0.18087 110 -> 115 0.12148 110 -> 116 0.33903 112 -> 120 0.36672 113 -> 117 0.23845 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.3155 eV 196.32 nm f=0.1009 =0.000 101 -> 114 0.12486 103 -> 114 -0.18644 104 -> 114 0.20850 105 -> 114 0.32820 105 -> 115 -0.23589 105 -> 133 -0.12878 106 -> 114 0.18268 106 -> 115 -0.16032 107 -> 114 -0.10888 110 -> 115 0.10827 111 -> 115 -0.10152 112 -> 115 -0.12790 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08010 -24.84422 -24.83134 -19.25959 -14.52759 Alpha occ. eigenvalues -- -14.46391 -14.46166 -14.44315 -14.42902 -10.39356 Alpha occ. eigenvalues -- -10.38848 -10.38505 -10.38399 -10.35548 -10.35489 Alpha occ. eigenvalues -- -10.34669 -10.34508 -10.34184 -10.33693 -10.33454 Alpha occ. eigenvalues -- -10.33253 -10.33045 -10.32908 -10.32399 -10.32274 Alpha occ. eigenvalues -- -10.31900 -10.31813 -10.31608 -10.31419 -10.31120 Alpha occ. eigenvalues -- -10.29026 -8.11996 -6.06805 -6.06444 -6.06153 Alpha occ. eigenvalues -- -1.35652 -1.34677 -1.19393 -1.15640 -1.10290 Alpha occ. eigenvalues -- -1.02362 -1.01573 -0.99650 -0.99585 -0.95566 Alpha occ. eigenvalues -- -0.94080 -0.92924 -0.91489 -0.89219 -0.88097 Alpha occ. eigenvalues -- -0.87179 -0.85205 -0.84486 -0.78484 -0.77103 Alpha occ. eigenvalues -- -0.75643 -0.74543 -0.73761 -0.72738 -0.71568 Alpha occ. eigenvalues -- -0.70070 -0.69780 -0.66971 -0.66762 -0.65371 Alpha occ. eigenvalues -- -0.64533 -0.64158 -0.62827 -0.62188 -0.60503 Alpha occ. eigenvalues -- -0.59496 -0.59056 -0.58308 -0.57536 -0.57374 Alpha occ. eigenvalues -- -0.56296 -0.56167 -0.55091 -0.54760 -0.54447 Alpha occ. eigenvalues -- -0.53703 -0.53502 -0.53107 -0.52757 -0.52382 Alpha occ. eigenvalues -- -0.51154 -0.50851 -0.50454 -0.49812 -0.48911 Alpha occ. eigenvalues -- -0.48283 -0.47728 -0.47441 -0.46828 -0.46379 Alpha occ. eigenvalues -- -0.46093 -0.45826 -0.44992 -0.44529 -0.43918 Alpha occ. eigenvalues -- -0.42891 -0.42519 -0.39722 -0.39433 -0.38256 Alpha occ. eigenvalues -- -0.37905 -0.37666 -0.37261 -0.36260 -0.35626 Alpha occ. eigenvalues -- -0.34675 -0.33487 -0.31948 Alpha virt. eigenvalues -- -0.01814 0.01364 0.02470 0.03055 0.03252 Alpha virt. eigenvalues -- 0.03764 0.04333 0.04445 0.04658 0.04938 Alpha virt. eigenvalues -- 0.05219 0.05841 0.06190 0.06513 0.06819 Alpha virt. eigenvalues -- 0.07006 0.07103 0.07301 0.07693 0.08003 Alpha virt. eigenvalues -- 0.08621 0.08858 0.09221 0.09375 0.09697 Alpha virt. eigenvalues -- 0.09899 0.10136 0.10581 0.10687 0.11205 Alpha virt. eigenvalues -- 0.11816 0.11885 0.12073 0.12550 0.12768 Alpha virt. eigenvalues -- 0.12947 0.13261 0.13418 0.13846 0.14067 Alpha virt. eigenvalues -- 0.14090 0.14392 0.14843 0.14971 0.15165 Alpha virt. eigenvalues -- 0.15216 0.15451 0.15813 0.16046 0.16324 Alpha virt. eigenvalues -- 0.16383 0.16752 0.17102 0.17214 0.17347 Alpha virt. eigenvalues -- 0.17485 0.17638 0.17780 0.17919 0.18077 Alpha virt. eigenvalues -- 0.18248 0.18505 0.18843 0.19194 0.19330 Alpha virt. eigenvalues -- 0.19429 0.19521 0.19582 0.19876 0.20070 Alpha virt. eigenvalues -- 0.20555 0.20773 0.20905 0.21147 0.21273 Alpha virt. eigenvalues -- 0.21609 0.21755 0.22078 0.22268 0.22431 Alpha virt. eigenvalues -- 0.22782 0.23146 0.23265 0.23340 0.23577 Alpha virt. eigenvalues -- 0.23915 0.24209 0.24248 0.24473 0.24619 Alpha virt. eigenvalues -- 0.24973 0.25211 0.25398 0.25773 0.26183 Alpha virt. eigenvalues -- 0.26284 0.26436 0.26674 0.26988 0.27165 Alpha virt. eigenvalues -- 0.27234 0.27498 0.27891 0.28143 0.28514 Alpha virt. eigenvalues -- 0.28812 0.29057 0.29158 0.29350 0.29878 Alpha virt. eigenvalues -- 0.30079 0.30256 0.30457 0.30685 0.31054 Alpha virt. eigenvalues -- 0.31361 0.31474 0.31521 0.31717 0.31918 Alpha virt. eigenvalues -- 0.32157 0.32305 0.32421 0.32678 0.32703 Alpha virt. eigenvalues -- 0.32972 0.33235 0.33411 0.33649 0.33743 Alpha virt. eigenvalues -- 0.34136 0.34169 0.34450 0.34521 0.34769 Alpha virt. eigenvalues -- 0.35072 0.35258 0.35605 0.35690 0.35988 Alpha virt. eigenvalues -- 0.36071 0.36390 0.36666 0.36850 0.37115 Alpha virt. eigenvalues -- 0.37366 0.37460 0.37950 0.38278 0.38481 Alpha virt. eigenvalues -- 0.39114 0.39299 0.39449 0.39885 0.40164 Alpha virt. eigenvalues -- 0.40264 0.40498 0.40926 0.41358 0.41525 Alpha virt. eigenvalues -- 0.42151 0.42159 0.42366 0.42867 0.42934 Alpha virt. eigenvalues -- 0.43346 0.43958 0.44062 0.44254 0.45062 Alpha virt. eigenvalues -- 0.45078 0.45308 0.45834 0.46288 0.46636 Alpha virt. eigenvalues -- 0.47096 0.47462 0.47552 0.47812 0.48149 Alpha virt. eigenvalues -- 0.48260 0.48484 0.48729 0.49117 0.49414 Alpha virt. eigenvalues -- 0.49881 0.50269 0.50581 0.50901 0.51782 Alpha virt. eigenvalues -- 0.51878 0.52050 0.52214 0.52690 0.53005 Alpha virt. eigenvalues -- 0.53277 0.53799 0.53922 0.54140 0.54703 Alpha virt. eigenvalues -- 0.54801 0.54927 0.55304 0.56092 0.56136 Alpha virt. eigenvalues -- 0.56342 0.56557 0.56867 0.57711 0.57813 Alpha virt. eigenvalues -- 0.58080 0.58485 0.58816 0.59256 0.59559 Alpha virt. eigenvalues -- 0.59969 0.60408 0.60659 0.61110 0.61511 Alpha virt. eigenvalues -- 0.61939 0.62012 0.62792 0.63012 0.63274 Alpha virt. eigenvalues -- 0.63564 0.63719 0.64682 0.64942 0.65217 Alpha virt. eigenvalues -- 0.65643 0.65926 0.66308 0.66648 0.66903 Alpha virt. eigenvalues -- 0.67026 0.67245 0.67711 0.68288 0.68682 Alpha virt. eigenvalues -- 0.69026 0.69321 0.69368 0.70265 0.70500 Alpha virt. eigenvalues -- 0.70590 0.71091 0.71449 0.71778 0.71938 Alpha virt. eigenvalues -- 0.72360 0.72665 0.72811 0.73255 0.73533 Alpha virt. eigenvalues -- 0.73931 0.74479 0.74558 0.74861 0.75170 Alpha virt. eigenvalues -- 0.75358 0.75721 0.76054 0.76305 0.76750 Alpha virt. eigenvalues -- 0.77236 0.77777 0.78027 0.78080 0.78899 Alpha virt. eigenvalues -- 0.79478 0.79732 0.80024 0.80185 0.80627 Alpha virt. eigenvalues -- 0.81001 0.81258 0.81326 0.81405 0.81929 Alpha virt. eigenvalues -- 0.81965 0.82642 0.82884 0.83390 0.83527 Alpha virt. eigenvalues -- 0.83771 0.83949 0.84524 0.84810 0.84908 Alpha virt. eigenvalues -- 0.85243 0.85858 0.85884 0.86549 0.86688 Alpha virt. eigenvalues -- 0.87083 0.87434 0.87700 0.88410 0.88578 Alpha virt. eigenvalues -- 0.88659 0.89083 0.89297 0.89531 0.89888 Alpha virt. eigenvalues -- 0.90262 0.90868 0.90992 0.91317 0.91521 Alpha virt. eigenvalues -- 0.92214 0.92335 0.93005 0.93319 0.93728 Alpha virt. eigenvalues -- 0.94320 0.94829 0.95056 0.95508 0.95629 Alpha virt. eigenvalues -- 0.95858 0.96372 0.96658 0.96862 0.96908 Alpha virt. eigenvalues -- 0.97430 0.97511 0.97661 0.97983 0.98536 Alpha virt. eigenvalues -- 0.98612 0.98937 0.99577 0.99948 1.00345 Alpha virt. eigenvalues -- 1.00573 1.00898 1.01360 1.01835 1.02297 Alpha virt. eigenvalues -- 1.02439 1.02722 1.02955 1.03137 1.03575 Alpha virt. eigenvalues -- 1.04032 1.04490 1.05005 1.05208 1.05434 Alpha virt. eigenvalues -- 1.05946 1.06336 1.06829 1.07102 1.07248 Alpha virt. eigenvalues -- 1.07536 1.08041 1.08425 1.08853 1.09359 Alpha virt. eigenvalues -- 1.10012 1.10220 1.10744 1.11065 1.11617 Alpha virt. eigenvalues -- 1.12400 1.12666 1.12842 1.13109 1.13410 Alpha virt. eigenvalues -- 1.13848 1.14634 1.14915 1.15131 1.15735 Alpha virt. eigenvalues -- 1.16366 1.17136 1.17616 1.17974 1.18353 Alpha virt. eigenvalues -- 1.18778 1.19233 1.19441 1.20132 1.20303 Alpha virt. eigenvalues -- 1.20923 1.21916 1.22764 1.23185 1.23902 Alpha virt. eigenvalues -- 1.24118 1.24337 1.24996 1.25458 1.26244 Alpha virt. eigenvalues -- 1.26393 1.26610 1.27386 1.27735 1.28270 Alpha virt. eigenvalues -- 1.29013 1.29172 1.29722 1.30349 1.30536 Alpha virt. eigenvalues -- 1.31357 1.31920 1.32459 1.32934 1.33320 Alpha virt. eigenvalues -- 1.33799 1.34525 1.34987 1.35428 1.35957 Alpha virt. eigenvalues -- 1.37186 1.37505 1.37834 1.38543 1.38771 Alpha virt. eigenvalues -- 1.39735 1.40440 1.41496 1.41610 1.42426 Alpha virt. eigenvalues -- 1.42581 1.43044 1.43386 1.44050 1.44543 Alpha virt. eigenvalues -- 1.44776 1.46693 1.47072 1.47465 1.47946 Alpha virt. eigenvalues -- 1.48466 1.49245 1.49462 1.50164 1.50441 Alpha virt. eigenvalues -- 1.51127 1.51828 1.51893 1.52225 1.52303 Alpha virt. eigenvalues -- 1.53144 1.53691 1.54629 1.54746 1.55370 Alpha virt. eigenvalues -- 1.55865 1.56362 1.57071 1.57467 1.58044 Alpha virt. eigenvalues -- 1.58175 1.59437 1.60047 1.60337 1.60498 Alpha virt. eigenvalues -- 1.61015 1.61550 1.62289 1.64239 1.64481 Alpha virt. eigenvalues -- 1.65475 1.65772 1.66048 1.66127 1.67759 Alpha virt. eigenvalues -- 1.68208 1.68438 1.69585 1.71122 1.71751 Alpha virt. eigenvalues -- 1.72695 1.73381 1.74788 1.75154 1.75379 Alpha virt. eigenvalues -- 1.76335 1.77041 1.77509 1.79099 1.79586 Alpha virt. eigenvalues -- 1.80097 1.80830 1.81254 1.81858 1.82364 Alpha virt. eigenvalues -- 1.83919 1.84860 1.86074 1.86222 1.87219 Alpha virt. eigenvalues -- 1.87651 1.88079 1.88756 1.89767 1.90315 Alpha virt. eigenvalues -- 1.91644 1.92488 1.93171 1.94320 1.94929 Alpha virt. eigenvalues -- 1.95957 1.96129 1.96976 1.97173 1.98336 Alpha virt. eigenvalues -- 1.98664 1.99147 2.01122 2.02322 2.03983 Alpha virt. eigenvalues -- 2.04571 2.04981 2.07339 2.07919 2.08092 Alpha virt. eigenvalues -- 2.08702 2.09772 2.10594 2.10864 2.12931 Alpha virt. eigenvalues -- 2.13114 2.13985 2.14469 2.14783 2.15835 Alpha virt. eigenvalues -- 2.16761 2.17403 2.18144 2.18838 2.19273 Alpha virt. eigenvalues -- 2.20057 2.21615 2.23177 2.23844 2.24482 Alpha virt. eigenvalues -- 2.24772 2.25995 2.27144 2.27282 2.28625 Alpha virt. eigenvalues -- 2.29928 2.31508 2.33195 2.33693 2.35471 Alpha virt. eigenvalues -- 2.35817 2.37646 2.38647 2.39042 2.39578 Alpha virt. eigenvalues -- 2.41437 2.42473 2.43810 2.44630 2.45319 Alpha virt. eigenvalues -- 2.45896 2.47129 2.48178 2.49093 2.49642 Alpha virt. eigenvalues -- 2.50776 2.52885 2.53436 2.54082 2.55756 Alpha virt. eigenvalues -- 2.56108 2.58288 2.58579 2.59530 2.61096 Alpha virt. eigenvalues -- 2.62096 2.62252 2.63015 2.63788 2.64226 Alpha virt. eigenvalues -- 2.65561 2.67194 2.68364 2.69371 2.70219 Alpha virt. eigenvalues -- 2.72286 2.73441 2.74479 2.75965 2.76350 Alpha virt. eigenvalues -- 2.77580 2.78235 2.79506 2.82795 2.83380 Alpha virt. eigenvalues -- 2.85548 2.87476 2.87900 2.91634 2.91745 Alpha virt. eigenvalues -- 2.93172 2.94037 2.97116 2.97698 2.98141 Alpha virt. eigenvalues -- 2.98359 2.98746 2.99771 3.00307 3.01153 Alpha virt. eigenvalues -- 3.01353 3.02412 3.03414 3.03650 3.04727 Alpha virt. eigenvalues -- 3.05099 3.05366 3.06642 3.07048 3.08016 Alpha virt. eigenvalues -- 3.10373 3.11497 3.12483 3.12660 3.13398 Alpha virt. eigenvalues -- 3.15513 3.15971 3.17748 3.18545 3.19637 Alpha virt. eigenvalues -- 3.19735 3.21516 3.22214 3.22394 3.23116 Alpha virt. eigenvalues -- 3.23698 3.24286 3.26091 3.26716 3.27415 Alpha virt. eigenvalues -- 3.27967 3.28426 3.30178 3.31295 3.31792 Alpha virt. eigenvalues -- 3.33205 3.33881 3.35326 3.35660 3.36588 Alpha virt. eigenvalues -- 3.37721 3.38148 3.38464 3.39722 3.40057 Alpha virt. eigenvalues -- 3.42139 3.42394 3.42621 3.43602 3.44501 Alpha virt. eigenvalues -- 3.44961 3.45279 3.45570 3.47097 3.48543 Alpha virt. eigenvalues -- 3.48711 3.49238 3.49565 3.49861 3.50235 Alpha virt. eigenvalues -- 3.50938 3.51463 3.52424 3.52844 3.52960 Alpha virt. eigenvalues -- 3.53832 3.54334 3.54921 3.55606 3.56261 Alpha virt. eigenvalues -- 3.56655 3.57219 3.57462 3.58079 3.58519 Alpha virt. eigenvalues -- 3.59234 3.60753 3.61133 3.61513 3.62171 Alpha virt. eigenvalues -- 3.62999 3.63699 3.64325 3.64658 3.65874 Alpha virt. eigenvalues -- 3.66342 3.67088 3.67732 3.67945 3.68488 Alpha virt. eigenvalues -- 3.69089 3.69291 3.69551 3.70492 3.70751 Alpha virt. eigenvalues -- 3.71773 3.72105 3.72522 3.73156 3.74049 Alpha virt. eigenvalues -- 3.74306 3.74718 3.75300 3.76502 3.76568 Alpha virt. eigenvalues -- 3.77351 3.78301 3.78393 3.78705 3.79601 Alpha virt. eigenvalues -- 3.80337 3.80470 3.80840 3.81596 3.82665 Alpha virt. eigenvalues -- 3.82786 3.84108 3.85572 3.86178 3.86540 Alpha virt. eigenvalues -- 3.86990 3.87295 3.87753 3.89019 3.90060 Alpha virt. eigenvalues -- 3.90482 3.91725 3.92673 3.93416 3.94070 Alpha virt. eigenvalues -- 3.94721 3.96180 3.96481 3.97172 3.97469 Alpha virt. eigenvalues -- 3.98633 3.98935 4.00172 4.01429 4.01555 Alpha virt. eigenvalues -- 4.02520 4.04226 4.05953 4.07425 4.07932 Alpha virt. eigenvalues -- 4.09795 4.10484 4.11702 4.11997 4.13074 Alpha virt. eigenvalues -- 4.13740 4.15059 4.15772 4.15982 4.17079 Alpha virt. eigenvalues -- 4.17509 4.17935 4.18654 4.20094 4.21145 Alpha virt. eigenvalues -- 4.22052 4.22609 4.24747 4.25429 4.26326 Alpha virt. eigenvalues -- 4.27526 4.28669 4.29303 4.31098 4.32671 Alpha virt. eigenvalues -- 4.34460 4.34743 4.40110 4.41802 4.42403 Alpha virt. eigenvalues -- 4.45933 4.49037 4.51400 4.53605 4.60572 Alpha virt. eigenvalues -- 4.60954 4.61923 4.63873 4.66416 4.68793 Alpha virt. eigenvalues -- 4.75203 4.77684 4.79011 4.85549 4.89313 Alpha virt. eigenvalues -- 4.90796 4.91670 4.91781 4.93583 4.95847 Alpha virt. eigenvalues -- 4.99415 5.06508 5.09095 5.12371 5.12617 Alpha virt. eigenvalues -- 5.16039 5.16575 5.17308 5.20136 5.21039 Alpha virt. eigenvalues -- 5.21969 5.23062 5.24744 5.26760 5.28892 Alpha virt. eigenvalues -- 5.31210 5.32140 5.36888 5.38648 5.39637 Alpha virt. eigenvalues -- 5.41823 5.44464 5.47277 5.51802 5.57841 Alpha virt. eigenvalues -- 5.62681 5.64731 5.71415 5.73170 5.79731 Alpha virt. eigenvalues -- 5.85250 5.90651 6.05759 6.07533 6.47737 Alpha virt. eigenvalues -- 6.54476 6.62441 6.73608 6.89867 6.95201 Alpha virt. eigenvalues -- 7.10429 7.23192 7.27435 7.38653 7.61770 Alpha virt. eigenvalues -- 8.26755 8.34958 8.35796 8.36571 8.39007 Alpha virt. eigenvalues -- 8.39936 8.44493 8.44909 8.46508 8.47250 Alpha virt. eigenvalues -- 8.49179 8.50724 8.51504 8.52555 8.53031 Alpha virt. eigenvalues -- 8.55709 8.58099 8.59196 8.59497 8.60460 Alpha virt. eigenvalues -- 8.61088 8.61676 8.62905 8.64306 8.65145 Alpha virt. eigenvalues -- 8.66021 8.67419 8.68146 8.69214 8.71722 Alpha virt. eigenvalues -- 8.75280 8.76213 8.76626 8.78361 8.79638 Alpha virt. eigenvalues -- 8.80898 8.81075 8.84103 8.85296 8.85903 Alpha virt. eigenvalues -- 8.87221 8.88570 8.89362 8.91716 8.93918 Alpha virt. eigenvalues -- 8.94673 8.97012 8.98147 9.00909 9.01561 Alpha virt. eigenvalues -- 9.05399 9.08031 9.18428 9.25245 9.29070 Alpha virt. eigenvalues -- 9.31791 9.35597 9.38678 9.61213 9.68956 Alpha virt. eigenvalues -- 9.86602 9.91045 17.48075 17.87068 17.98671 Alpha virt. eigenvalues -- 23.83579 23.87051 23.98925 24.04858 24.11617 Alpha virt. eigenvalues -- 24.13987 24.15782 24.16877 24.17361 24.19515 Alpha virt. eigenvalues -- 24.20283 24.21089 24.22516 24.24228 24.27509 Alpha virt. eigenvalues -- 24.29493 24.31733 24.32426 24.33743 24.38306 Alpha virt. eigenvalues -- 24.39032 24.42704 35.75805 35.77131 35.87472 Alpha virt. eigenvalues -- 35.88210 36.01656 50.32165 67.01806 67.05206 Alpha virt. eigenvalues -- 189.57436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.815422 -0.006775 0.000005 0.018621 -0.015174 -0.002697 2 F -0.006775 9.252266 0.000166 -0.003662 -0.000672 -0.001153 3 F 0.000005 0.000166 9.304141 0.002918 0.000774 0.000117 4 O 0.018621 -0.003662 0.002918 8.436763 0.052198 -0.030911 5 N -0.015174 -0.000672 0.000774 0.052198 6.658358 -0.140995 6 N -0.002697 -0.001153 0.000117 -0.030911 -0.140995 7.242166 7 N 0.000360 -0.000381 0.001189 -0.004513 0.053897 -0.027866 8 N -0.227449 0.000003 -0.000023 0.015007 -0.008357 0.006790 9 N 0.000053 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.005831 -0.002389 0.001273 0.012856 -0.009352 0.315793 11 C -0.012747 -0.005708 -0.014300 -0.036810 0.245908 -0.134035 12 C 0.178873 -0.071021 -0.000994 0.008067 -0.372502 -0.082452 13 C 0.132584 -0.107496 -0.035444 0.131907 -0.089654 -0.003545 14 C 0.231699 -0.025122 0.003979 -0.042868 -0.014457 -0.015168 15 C -0.142441 -0.029446 -0.003127 0.086316 -0.003469 0.002849 16 C -1.501140 0.025037 0.000168 0.027301 0.013053 -0.002961 17 C -3.237527 -0.002117 -0.000003 -0.054056 0.013634 0.014729 18 C 2.776014 0.005147 0.000014 -0.018634 -0.003520 -0.008485 19 C -0.015454 -0.000000 -0.000000 -0.000279 -0.000136 0.000109 20 C 0.282114 -0.000029 -0.000001 0.003187 -0.002719 0.003000 21 C -0.207660 -0.000019 -0.000000 -0.001162 -0.000132 0.002431 22 C -0.033844 -0.000002 -0.000000 0.001904 -0.000647 0.000804 23 C -0.033130 -0.000001 0.000000 0.000505 -0.000632 0.000205 24 C -0.056696 0.000001 0.000001 -0.003420 0.002606 -0.002504 25 C 0.315582 0.000110 -0.000002 0.026019 -0.002218 -0.008137 26 C -0.048864 0.027698 -0.075224 -0.085133 0.052700 0.084476 27 C 0.046042 0.016183 -0.038554 -0.065624 0.138003 0.038259 28 C 0.019723 -0.000669 0.337014 0.076104 0.051128 -0.007101 29 C -0.006225 0.082277 -0.193102 0.031482 0.022167 0.014252 30 C -0.023235 -0.012409 0.034360 -0.009087 0.043558 -0.019539 31 C -0.098266 0.160923 0.014609 -0.048370 0.099385 -0.014097 32 H 0.000394 -0.000049 -0.000028 0.001334 0.014347 -0.047925 33 H -0.000471 0.002716 -0.001957 -0.002004 -0.074575 0.009314 34 H 0.006878 -0.001400 0.000480 0.041423 -0.071192 0.100422 35 H -0.160970 0.018328 0.000173 -0.014527 -0.004786 -0.005851 36 H -0.188758 -0.000042 -0.000000 -0.000111 -0.000723 0.000512 37 H 0.011233 0.000004 0.000000 -0.000380 0.000274 -0.000187 38 H 0.000503 -0.000000 -0.000000 0.000037 0.000003 0.000014 39 H 0.000068 0.000000 -0.000000 -0.000275 -0.000081 0.000386 40 H 0.001362 0.000049 -0.000007 0.004453 0.003496 -0.007298 41 H -0.000513 -0.001367 -0.026190 -0.006077 0.010902 -0.014178 42 H 0.000026 -0.001218 -0.014185 -0.000465 0.000060 -0.000168 43 H 0.001008 -0.025052 -0.001110 0.000120 -0.001148 0.000123 44 H -0.007526 0.006562 -0.000103 0.009127 0.024293 -0.009049 45 H -0.083846 -0.003234 0.000029 -0.005176 -0.092040 0.030451 46 H -0.006511 -0.001728 0.000590 -0.014667 -0.002601 0.001956 47 H 0.003992 0.000577 -0.000176 -0.001383 -0.000240 0.000354 48 H 0.003576 0.002402 -0.001131 0.004496 0.001680 -0.001762 7 8 9 10 11 12 1 S 0.000360 -0.227449 0.000053 0.005831 -0.012747 0.178873 2 F -0.000381 0.000003 0.000000 -0.002389 -0.005708 -0.071021 3 F 0.001189 -0.000023 -0.000000 0.001273 -0.014300 -0.000994 4 O -0.004513 0.015007 0.000000 0.012856 -0.036810 0.008067 5 N 0.053897 -0.008357 0.000000 -0.009352 0.245908 -0.372502 6 N -0.027866 0.006790 0.000000 0.315793 -0.134035 -0.082452 7 N 6.875910 -0.000197 0.000000 0.316819 0.166685 0.065922 8 N -0.000197 7.109308 0.000033 0.001128 0.002756 0.171298 9 N 0.000000 0.000033 6.845140 0.000000 -0.000000 -0.000003 10 C 0.316819 0.001128 0.000000 5.036623 -0.329488 0.004992 11 C 0.166685 0.002756 -0.000000 -0.329488 6.435442 -1.288521 12 C 0.065922 0.171298 -0.000003 0.004992 -1.288521 13.177078 13 C 0.010169 0.014451 -0.000008 -0.055288 0.367595 -2.312662 14 C 0.010430 -0.267400 0.000025 -0.028346 -0.057871 0.744879 15 C 0.000995 0.100099 0.000000 0.001895 -0.015221 -0.240284 16 C 0.004398 0.419808 -0.000172 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-0.000520 -0.000008 33 H 0.000001 0.000000 0.000006 -0.000122 -0.002565 -0.000535 34 H -0.000954 0.000144 0.001320 -0.034283 -0.036418 -0.000291 35 H -0.000140 -0.000004 0.000017 -0.002453 -0.002033 -0.000473 36 H -0.031056 0.001802 -0.000261 -0.000264 0.000077 0.000000 37 H 0.681945 -0.014340 0.001768 -0.003107 0.000010 0.000000 38 H -0.014340 0.622715 -0.001018 0.001934 -0.000002 0.000000 39 H 0.001768 -0.001018 0.618007 -0.016412 -0.000038 -0.000000 40 H -0.003107 0.001934 -0.016412 0.690206 0.001733 0.000007 41 H 0.000010 -0.000002 -0.000038 0.001733 0.649092 0.002840 42 H 0.000000 0.000000 -0.000000 0.000007 0.002840 0.641816 43 H -0.000000 0.000000 -0.000000 0.000003 0.001071 0.004275 44 H 0.000231 -0.000010 0.000002 0.000601 0.000804 -0.000218 45 H 0.000545 -0.000164 -0.000040 -0.003320 -0.005428 -0.000240 46 H 0.000401 -0.000042 0.000311 -0.007757 -0.002258 -0.000095 47 H -0.000438 0.000035 -0.000054 0.001966 -0.000132 0.000092 48 H 0.000011 0.000000 -0.000019 0.000809 -0.000721 -0.000614 43 44 45 46 47 48 1 S 0.001008 -0.007526 -0.083846 -0.006511 0.003992 0.003576 2 F -0.025052 0.006562 -0.003234 -0.001728 0.000577 0.002402 3 F -0.001110 -0.000103 0.000029 0.000590 -0.000176 -0.001131 4 O 0.000120 0.009127 -0.005176 -0.014667 -0.001383 0.004496 5 N -0.001148 0.024293 -0.092040 -0.002601 -0.000240 0.001680 6 N 0.000123 -0.009049 0.030451 0.001956 0.000354 -0.001762 7 N 0.000188 -0.006629 0.005061 0.000008 0.000063 0.000198 8 N -0.000126 0.014146 -0.027992 -0.010547 0.006440 0.005461 9 N -0.000000 -0.000000 -0.000008 0.000000 0.000000 -0.000000 10 C -0.000033 -0.001139 -0.030594 -0.001357 0.000300 0.001162 11 C 0.000898 0.053681 0.010569 0.004564 -0.001036 -0.008516 12 C 0.001258 0.407981 0.226047 -0.018822 -0.028437 0.017156 13 C 0.005672 -0.146877 -0.030444 -0.006887 -0.021991 0.013301 14 C -0.003537 0.027407 0.063500 -0.000097 -0.070106 -0.132890 15 C 0.004068 0.001600 -0.065582 0.326454 0.522070 0.488757 16 C -0.003002 0.002166 0.183985 0.021254 0.011887 -0.073803 17 C -0.000041 -0.006489 0.070190 -0.003801 0.006255 -0.008967 18 C -0.000469 0.000583 -0.083655 -0.018488 -0.021976 0.003341 19 C 0.000000 0.000089 0.001651 0.000126 -0.000047 -0.000006 20 C -0.000015 -0.001571 0.005925 -0.000839 -0.002792 0.002464 21 C -0.000013 -0.000780 -0.000121 0.002383 -0.002190 0.000175 22 C -0.000001 -0.000187 -0.001615 0.000654 -0.000263 0.000079 23 C 0.000000 0.000133 0.003916 0.000725 -0.000252 -0.000079 24 C 0.000004 0.000966 0.004201 -0.001277 0.001637 -0.001252 25 C 0.000016 0.002383 -0.017846 0.004525 0.001866 -0.001784 26 C 0.010675 -0.033115 -0.041327 0.043219 0.010921 0.010685 27 C 0.008791 -0.003810 0.006450 0.018580 -0.006915 0.023024 28 C -0.019946 -0.002997 0.006118 -0.005410 -0.008218 -0.003480 29 C -0.086284 0.008946 -0.000426 -0.001751 0.002239 0.010603 30 C 0.377280 0.042903 -0.018533 0.000884 0.005246 0.016394 31 C -0.020871 0.014446 -0.031057 -0.003336 0.012534 0.048860 32 H -0.000037 0.001777 -0.004592 -0.000122 0.000010 0.000046 33 H -0.000458 -0.018832 0.017694 0.000259 -0.000300 -0.000708 34 H 0.000004 -0.005660 0.020241 0.009148 0.001436 -0.003872 35 H -0.006509 -0.022789 0.028067 0.007305 -0.034027 -0.018249 36 H -0.000002 -0.000753 -0.001752 -0.000666 0.001468 -0.000390 37 H -0.000000 0.000231 0.000545 0.000401 -0.000438 0.000011 38 H 0.000000 -0.000010 -0.000164 -0.000042 0.000035 0.000000 39 H -0.000000 0.000002 -0.000040 0.000311 -0.000054 -0.000019 40 H 0.000003 0.000601 -0.003320 -0.007757 0.001966 0.000809 41 H 0.001071 0.000804 -0.005428 -0.002258 -0.000132 -0.000721 42 H 0.004275 -0.000218 -0.000240 -0.000095 0.000092 -0.000614 43 H 0.666728 -0.002912 0.000542 0.000334 0.000165 -0.001562 44 H -0.002912 0.700458 -0.104423 -0.003283 0.001339 0.002626 45 H 0.000542 -0.104423 0.811315 0.008807 -0.005319 -0.006067 46 H 0.000334 -0.003283 0.008807 0.634591 -0.027102 -0.041561 47 H 0.000165 0.001339 -0.005319 -0.027102 0.579200 -0.006476 48 H -0.001562 0.002626 -0.006067 -0.041561 -0.006476 0.601939 Mulliken charges: 1 1 S -0.734046 2 F -0.297290 3 F -0.296342 4 O -0.542551 5 N 0.409597 6 N -0.281449 7 N -0.403369 8 N -0.122916 9 N -0.221665 10 C 0.300055 11 C 0.172434 12 C -0.506468 13 C -0.146846 14 C -0.096409 15 C -0.439911 16 C 1.132185 17 C 0.703012 18 C -0.384452 19 C -0.817649 20 C 0.615435 21 C -0.133366 22 C -0.281850 23 C 1.025253 24 C -0.419320 25 C 0.020148 26 C 0.346711 27 C -0.222287 28 C -0.035338 29 C 0.099056 30 C -0.226623 31 C 0.222269 32 H 0.024661 33 H 0.034728 34 H 0.517923 35 H 0.099406 36 H 0.033439 37 H 0.029681 38 H 0.070678 39 H 0.085912 40 H 0.001251 41 H 0.060609 42 H 0.086001 43 H 0.089901 44 H 0.053902 45 H 0.159533 46 H 0.093925 47 H 0.067776 48 H 0.054664 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.734046 2 F -0.297290 3 F -0.296342 4 O -0.024628 5 N 0.409597 6 N -0.281449 7 N -0.403369 8 N -0.122916 9 N -0.221665 10 C 0.324717 11 C 0.207162 12 C -0.293032 13 C -0.146846 14 C 0.002997 15 C -0.223546 16 C 1.132185 17 C 0.736450 18 C -0.384452 19 C -0.817649 20 C 0.615435 21 C -0.103685 22 C -0.211172 23 C 1.025253 24 C -0.333408 25 C 0.021400 26 C 0.346711 27 C -0.161678 28 C -0.035338 29 C 0.185056 30 C -0.136721 31 C 0.222269 Electronic spatial extent (au): = 99858.3743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9314 Y= 0.5077 Z= -2.7839 Tot= 10.3267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.6960 YY= -197.7547 ZZ= -229.5840 XY= -81.2100 XZ= -75.5947 YZ= -6.1470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9822 YY= 11.9236 ZZ= -19.9058 XY= -81.2100 XZ= -75.5947 YZ= -6.1470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.3837 YYY= -5118.7676 ZZZ= -3856.9000 XYY= -854.6562 XXY= -1686.7722 XXZ= -1204.0321 XZZ= -874.8960 YZZ= -1566.1307 YYZ= -1201.7474 XYZ= -464.5410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4165.3896 YYYY= -93667.5425 ZZZZ= -58249.8299 XXXY= -2143.9751 XXXZ= -2726.5413 YYYX= -10188.9679 YYYZ= -27097.9602 ZZZX= -11192.4409 ZZZY= -23989.8075 XXYY= -16205.9795 XXZZ= -10773.6203 YYZZ= -21819.6552 XXYZ= -8419.6480 YYXZ= -4161.9787 ZZXY= -4702.5660 N-N= 3.126560380841D+03 E-N=-1.046130818039D+04 KE= 1.789363269492D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\04-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0,-2.9 88533,7.925156,6.666744\F,0,-2.032085,10.800159,2.837382\F,0,2.387652, 9.510132,-0.021441\O,0,1.075892,8.39867,4.44262\N,0,1.120341,11.153783 ,5.092979\N,0,2.125817,10.890851,5.957506\N,0,2.739751,12.499651,4.489 691\N,0,-0.505191,7.357772,6.483449\N,0,3.779408,4.284996,11.994632\C, 0,3.068402,11.722469,5.555564\C,0,1.508219,12.107755,4.226006\C,0,-0.1 07256,10.392662,5.135223\C,0,-0.06607,9.16801,4.179971\C,0,-1.36052,8. 308933,4.362924\C,0,-1.35771,7.090962,3.428071\C,0,-1.491142,7.853067, 5.79251\C,0,-2.205389,7.240688,8.035361\C,0,-0.886415,7.012482,7.76339 \C,0,2.993072,4.750153,11.280897\C,0,0.113054,6.438005,8.683182\C,0,-0 .104045,6.415742,10.065666\C,0,0.834636,5.860892,10.920536\C,0,2.01663 3,5.324524,10.398223\C,0,2.249161,5.351265,9.019369\C,0,1.301609,5.904 923,8.172535\C,0,0.048617,9.657472,2.738931\C,0,1.174558,9.344554,1.97 9881\C,0,1.29224,9.826367,0.686078\C,0,0.322392,10.622775,0.099434\C,0 ,-0.806453,10.941948,0.845719\C,0,-0.921967,10.458236,2.13737\H,0,4.02 6218,11.775092,6.052839\H,0,0.868655,12.478535,3.437816\H,0,0.94556,7. 984781,5.312582\H,0,-2.220473,8.939521,4.125041\H,0,-2.753241,7.027914 ,8.941036\H,0,-1.004658,6.851735,10.484413\H,0,0.662292,5.848873,11.99 0661\H,0,3.167285,4.937674,8.618003\H,0,1.476114,5.92322,7.103242\H,0, 1.956082,8.73325,2.410533\H,0,0.450924,10.982989,-0.913973\H,0,-1.5969 63,11.561128,0.438699\H,0,-0.943534,11.046104,4.882742\H,0,-0.223668,1 0.055639,6.165886\H,0,-0.469878,6.482174,3.610033\H,0,-2.246618,6.4782 83,3.596279\H,0,-1.352137,7.411043,2.383724\\Version=ES64L-G16RevA.03\ HF=-1795.3854209\RMSD=3.364e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 1 days 14 hours 49 minutes 33.0 seconds. Elapsed time: 0 days 9 hours 43 minutes 10.8 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 4 23:53:24 2024.