Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_n-octanol_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_n-octanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1071.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= 1073. 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-o ctanol) ---------------------------------------------------------------------- 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=25,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=25/2; 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 -2.99258 7.92929 6.67648 F -2.01021 10.81203 2.8363 F 2.40673 9.47305 -0.00458 O 1.07275 8.39342 4.46634 N 1.11965 11.1661 5.08559 N 2.14899 10.90249 5.92202 N 2.7094 12.54008 4.46652 N -0.5111 7.35901 6.48605 N 3.78777 4.28217 11.98063 C 3.0733 11.75096 5.51196 C 1.47419 12.13764 4.22648 C -0.10412 10.39572 5.14354 C -0.06485 9.16889 4.1912 C -1.36522 8.31887 4.37109 C -1.37329 7.10315 3.43315 C -1.49868 7.85959 5.79958 C -2.20892 7.2382 8.04049 C -0.89068 7.0091 7.76544 C 2.99682 4.74526 11.26999 C 0.10985 6.43128 8.68187 C -0.10805 6.40159 10.06464 C 0.83283 5.84651 10.91702 C 2.01709 5.3179 10.39075 C 2.25066 5.35021 9.01172 C 1.30041 5.90412 8.16814 C 0.06006 9.65295 2.74918 C 1.18509 9.32711 1.99384 C 1.30907 9.80215 0.69839 C 0.3477 10.60277 0.10426 C -0.78033 10.93416 0.84651 C -0.90259 10.4583 2.14065 H 4.04216 11.80689 5.98764 H 0.81012 12.51591 3.46268 H 0.91008 7.95154 5.31889 H -2.22026 8.95603 4.13481 H -2.75718 7.02506 8.94595 H -1.01084 6.8299 10.486 H 0.65862 5.82894 11.98666 H 3.16931 4.94115 8.60705 H 1.47526 5.9257 7.09899 H 1.95937 8.70792 2.42631 H 0.47953 10.95703 -0.91081 H -1.56441 11.55739 0.43351 H -0.94402 11.04625 4.89771 H -0.21147 10.06078 6.17561 H -0.49313 6.48266 3.61411 H -2.26908 6.50067 3.60021 H -1.36518 7.42511 2.38943 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992579 7.929293 6.676482 2 9 0 -2.010211 10.812033 2.836297 3 9 0 2.406728 9.473050 -0.004584 4 8 0 1.072747 8.393416 4.466342 5 7 0 1.119653 11.166101 5.085588 6 7 0 2.148994 10.902493 5.922015 7 7 0 2.709402 12.540084 4.466521 8 7 0 -0.511099 7.359010 6.486050 9 7 0 3.787766 4.282171 11.980626 10 6 0 3.073305 11.750955 5.511962 11 6 0 1.474191 12.137638 4.226476 12 6 0 -0.104116 10.395721 5.143543 13 6 0 -0.064851 9.168888 4.191202 14 6 0 -1.365221 8.318871 4.371093 15 6 0 -1.373292 7.103154 3.433150 16 6 0 -1.498682 7.859591 5.799583 17 6 0 -2.208918 7.238195 8.040489 18 6 0 -0.890678 7.009103 7.765438 19 6 0 2.996821 4.745260 11.269990 20 6 0 0.109851 6.431276 8.681870 21 6 0 -0.108045 6.401593 10.064644 22 6 0 0.832826 5.846511 10.917015 23 6 0 2.017095 5.317904 10.390748 24 6 0 2.250657 5.350213 9.011722 25 6 0 1.300412 5.904116 8.168140 26 6 0 0.060063 9.652949 2.749178 27 6 0 1.185093 9.327108 1.993838 28 6 0 1.309072 9.802152 0.698390 29 6 0 0.347699 10.602774 0.104259 30 6 0 -0.780328 10.934164 0.846509 31 6 0 -0.902593 10.458303 2.140650 32 1 0 4.042158 11.806890 5.987640 33 1 0 0.810121 12.515912 3.462675 34 1 0 0.910075 7.951538 5.318887 35 1 0 -2.220255 8.956030 4.134812 36 1 0 -2.757177 7.025056 8.945950 37 1 0 -1.010837 6.829896 10.485996 38 1 0 0.658624 5.828935 11.986658 39 1 0 3.169311 4.941150 8.607048 40 1 0 1.475261 5.925698 7.098991 41 1 0 1.959368 8.707918 2.426307 42 1 0 0.479525 10.957030 -0.910808 43 1 0 -1.564410 11.557393 0.433508 44 1 0 -0.944022 11.046249 4.897708 45 1 0 -0.211471 10.060777 6.175611 46 1 0 -0.493134 6.482657 3.614106 47 1 0 -2.269078 6.500674 3.600214 48 1 0 -1.365184 7.425111 2.389429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901251 0.000000 3 F 8.727677 5.419671 0.000000 4 O 4.650484 4.243982 4.788976 0.000000 5 N 5.469764 3.870494 5.516596 2.841381 0.000000 6 N 5.987062 5.179655 6.101992 3.093988 1.352273 7 N 7.658715 5.283800 5.430386 4.457970 2.190519 8 N 2.553278 5.243224 7.423692 2.767270 4.372023 9 N 9.349252 12.644144 13.133840 8.985440 10.101924 10 C 7.263343 5.820901 6.005452 4.045815 2.083412 11 C 6.607929 3.978804 5.086406 3.773313 1.344491 12 C 4.095899 3.021572 5.801627 2.419263 1.447223 13 C 4.035443 2.884462 4.879123 1.403990 2.488340 14 C 2.848663 2.997911 5.891203 2.440966 3.846014 15 C 3.718037 3.810208 5.632315 2.952180 5.045083 16 C 1.733649 4.214219 7.179403 2.945292 4.277672 17 C 1.718213 6.316282 9.540543 4.987824 5.936267 18 C 2.539796 6.325509 8.793018 4.081102 5.338882 19 C 8.192148 11.532705 12.239944 7.956176 9.110312 20 C 3.986315 7.606341 9.485911 4.748456 6.030880 21 C 4.704683 8.678664 10.823460 6.058268 6.999913 22 C 6.078966 9.901377 11.615088 6.939414 7.898471 23 C 6.761062 10.172236 11.201785 6.741599 7.946794 24 C 6.292577 9.280213 9.915438 5.595448 7.107619 25 C 4.975556 7.967209 8.986359 4.466739 6.101089 26 C 5.264345 2.374258 3.622486 2.358093 2.978451 27 C 6.429151 3.622804 2.346781 2.645313 3.597929 28 C 7.599302 4.075309 1.344369 4.029621 4.598233 29 C 7.842134 3.614908 2.351111 4.943149 5.072168 30 C 6.921841 2.342389 3.607844 4.795047 4.651184 31 C 5.598009 1.354942 4.065016 3.684368 3.641856 32 H 8.062120 6.895787 6.635374 4.773212 3.124955 33 H 6.769502 3.354076 4.881603 4.251034 2.133459 34 H 4.132102 4.782651 5.735356 0.973936 3.229825 35 H 2.847940 2.274864 6.229838 3.357128 4.116233 36 H 2.454291 7.226826 10.619353 6.050423 6.861520 37 H 4.432648 8.681823 11.345408 6.559127 7.246107 38 H 6.777961 10.755606 12.654064 7.956332 8.736284 39 H 7.115123 9.726062 9.761140 5.784390 7.439879 40 H 4.914723 7.361749 7.994505 3.630770 5.625129 41 H 6.572064 4.511424 2.587429 2.246498 3.717467 42 H 8.876354 4.501178 2.595679 5.986466 6.034090 43 H 7.360537 2.554935 4.506256 5.764469 5.385086 44 H 4.132316 2.332602 6.142878 3.360202 2.075673 45 H 3.539584 3.866635 6.737596 2.711256 2.044941 46 H 4.209291 4.652957 5.517841 2.613291 5.167300 47 H 3.468116 4.386160 6.610049 3.937060 5.954498 48 H 4.613181 3.476635 4.914537 3.345847 5.238196 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466598 6.426014 0.000000 9 N 9.122555 11.216852 7.624798 0.000000 10 C 1.319993 1.359447 5.752041 9.906402 0.000000 11 C 2.203587 1.321110 5.646445 11.277758 2.087861 12 C 2.437076 3.601741 3.345082 9.963330 3.473960 13 C 3.301849 4.374613 2.956539 9.969844 4.273114 14 C 4.629273 5.867734 2.474652 10.037590 5.725495 15 C 5.747689 6.877242 3.182615 10.375635 6.759862 16 C 4.751819 6.433665 1.302743 8.885368 6.010699 17 C 6.075065 8.066793 2.305096 7.760346 7.393263 18 C 5.272220 7.378020 1.379619 6.862347 6.578486 19 C 8.199461 10.350318 6.482536 1.159762 9.068655 20 C 5.636194 7.864119 2.463310 5.387718 6.865083 21 C 6.520253 8.772574 3.726317 4.831178 7.711263 22 C 7.228089 9.483371 4.871061 3.508575 8.312449 23 C 7.153643 9.366730 5.079817 2.595329 8.142621 24 C 6.354875 8.518424 4.247538 3.509674 7.341292 25 C 5.545173 7.728086 2.868399 4.832462 6.662129 26 C 3.998986 4.278296 4.421832 11.311970 4.595023 27 C 4.340682 4.331385 5.189455 11.487438 4.670929 28 C 5.403932 4.863744 6.540564 12.802459 5.484599 29 C 6.097604 5.325424 7.210187 13.886403 6.163643 30 C 5.860264 5.278417 6.682712 13.750820 6.106070 31 C 4.879366 4.773887 5.351765 12.528735 5.370704 32 H 2.099121 2.151189 6.384685 9.622993 1.080775 33 H 3.231726 2.148385 6.122096 12.215414 3.147497 34 H 3.256811 5.001886 1.932122 8.131674 4.376347 35 H 5.106187 6.103851 3.316626 10.931517 6.142469 36 H 6.946165 8.964614 3.347760 7.718093 8.253540 37 H 6.884802 9.092882 4.065620 5.634839 8.101731 38 H 8.046247 10.285800 5.828042 3.490565 9.100697 39 H 6.617255 8.665984 4.887750 3.492530 7.480790 40 H 5.158263 7.225172 2.525016 5.646169 6.245480 41 H 4.131839 4.405737 4.940068 10.687155 4.474617 42 H 7.034030 6.032750 8.284962 14.889166 6.972086 43 H 6.658977 5.957881 7.441045 14.659829 6.880157 44 H 3.261383 3.970513 4.038067 10.877054 4.124662 45 H 2.518847 4.195170 2.736000 9.115064 3.753250 46 H 5.642892 6.904728 3.002729 9.652300 6.638999 47 H 6.654783 7.874657 3.486442 10.575369 7.730542 48 H 6.076249 6.861451 4.185228 11.332344 6.939980 11 12 13 14 15 11 C 0.000000 12 C 2.523161 0.000000 13 C 3.344155 1.553581 0.000000 14 C 4.760899 2.549582 1.563922 0.000000 15 C 5.838112 3.921384 2.560062 1.535503 0.000000 16 C 5.441905 2.967686 2.521313 1.506431 2.487554 17 C 7.219178 4.774145 4.810573 3.917161 4.684451 18 C 6.664738 4.354560 4.256974 3.669095 4.360101 19 C 10.323601 8.892518 8.891094 8.910269 9.277587 20 C 7.367125 5.318117 5.262237 4.931699 5.495470 21 C 8.336060 6.338005 6.492851 6.137831 6.787470 22 C 9.206136 7.409868 7.555169 7.334376 7.902806 23 C 9.208787 7.603744 7.589397 7.528752 7.942922 24 C 8.340900 6.779743 6.571246 6.589609 6.879409 25 C 7.377243 5.594229 5.323412 5.230125 5.568349 26 C 3.218050 2.512299 1.526221 2.538071 3.003961 27 C 3.601018 3.567161 2.532943 3.629323 3.682788 28 C 4.234283 4.702001 3.806366 4.779196 4.685998 29 C 4.540646 5.063733 4.350785 5.133827 5.127442 30 C 4.237379 4.383114 3.849036 4.427703 4.660360 31 C 3.580494 3.107869 2.563038 3.125071 3.626174 32 H 3.131381 4.460436 5.201324 6.634700 7.614306 33 H 1.080496 2.855934 3.535378 4.813781 5.836618 34 H 4.362914 2.652048 1.924603 2.492031 3.080507 35 H 4.876470 2.751053 2.166623 1.092192 2.154722 36 H 8.143488 5.732226 5.869605 4.953869 5.684382 37 H 8.574910 6.486837 6.781608 6.303545 7.067438 38 H 10.034207 8.262296 8.511629 8.263931 8.883401 39 H 8.593735 7.243172 6.916160 7.065005 7.216559 40 H 6.843942 5.128286 4.620115 4.608367 4.789473 41 H 3.903714 3.806575 2.724851 3.871233 3.833487 42 H 5.364222 6.108262 5.433627 6.185584 6.095512 43 H 4.894526 5.066199 4.698287 5.102184 5.373511 44 H 2.736683 1.090442 2.190109 2.809506 4.228144 45 H 3.309673 1.090356 2.180560 2.760736 4.197434 46 H 6.018652 4.219311 2.780702 2.169158 1.091989 47 H 6.795560 4.715964 3.511018 2.171878 1.092394 48 H 5.800405 4.242636 2.824537 2.173890 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226563 1.365977 0.000000 19 C 7.735241 6.613934 5.702589 0.000000 20 C 3.596532 2.537553 1.474717 4.227956 0.000000 21 C 4.717030 3.034926 2.503584 3.719743 1.400151 22 C 5.972983 4.411734 3.775516 2.453614 2.420850 23 C 6.316618 5.202924 4.267031 1.435566 2.792390 24 C 5.538263 4.939188 3.764721 2.454079 2.420857 25 C 4.155583 3.756522 2.486773 3.720514 1.399733 26 C 3.866625 6.243179 5.749495 10.262271 6.751184 27 C 4.882617 7.241882 6.556931 10.503461 7.366937 28 C 6.138338 8.535605 7.910954 11.839737 8.748536 29 C 6.585658 8.991131 8.552293 12.884171 9.541141 30 C 5.873838 8.213063 7.955492 12.697179 9.080821 31 C 4.527297 6.847166 6.598133 11.453783 7.747874 32 H 6.805692 8.010188 7.107193 8.880460 7.184646 33 H 5.698512 7.610866 7.192457 11.230265 8.046935 34 H 2.457973 4.200487 3.180646 7.074628 3.776402 35 H 2.119978 4.266778 4.328943 9.790773 5.699080 36 H 3.489969 1.079757 2.208547 6.611136 2.939756 37 H 4.822938 2.753654 2.729100 4.584940 2.160951 38 H 6.859842 5.077505 4.648853 2.674907 3.403761 39 H 6.179751 5.875607 4.633384 2.675703 3.403876 40 H 3.777928 4.022716 2.686184 4.594106 2.150688 41 H 4.904769 7.145190 6.286100 9.746266 6.909116 42 H 7.650933 10.058985 9.630204 13.903047 10.613132 43 H 6.517118 8.771375 8.654366 13.588205 9.854730 44 H 3.357948 5.096892 4.952299 9.789723 6.060405 45 H 2.577504 3.928681 3.507362 8.031224 4.422427 46 H 2.771892 4.807038 4.203421 8.591327 5.103769 47 H 2.697664 4.501511 4.416738 9.467663 5.611359 48 H 3.440312 5.716756 5.412919 10.250515 6.538979 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407685 1.399598 0.000000 24 C 2.788820 2.426252 1.399038 0.000000 25 C 2.414117 2.788955 2.407751 1.386147 0.000000 26 C 8.007223 9.044318 9.000899 7.907699 6.705025 27 C 8.681518 9.584453 9.342058 8.136450 7.060607 28 C 10.064727 10.967871 10.702877 9.477227 8.425671 29 C 10.819746 11.822566 11.684545 10.514445 9.381430 30 C 10.294182 11.397437 11.421928 10.345921 9.123439 31 C 8.937443 10.065033 10.149502 9.123990 7.869211 32 H 7.941246 8.374047 8.099085 7.351410 6.864000 33 H 9.045105 10.002430 10.063116 9.176835 8.130045 34 H 5.095204 5.981316 5.821108 4.711802 3.530233 35 H 6.793341 8.061556 8.386169 7.534933 6.162549 36 H 2.942462 4.261712 5.272142 5.280893 4.280832 37 H 1.084442 2.133522 3.385789 3.873021 3.401676 38 H 2.147058 1.083878 2.157203 3.407930 3.872806 39 H 3.872795 3.408048 2.156648 1.083983 2.147726 40 H 3.395354 3.872506 3.390968 2.142653 1.083567 41 H 8.242422 9.030441 8.656087 7.397751 6.423720 42 H 11.897806 12.889516 12.723562 11.533859 10.422720 43 H 11.020982 12.176405 12.284341 11.254758 9.999564 44 H 6.997779 8.150247 8.470870 7.718543 6.494208 45 H 5.340871 6.428958 6.725231 6.024534 4.851164 46 H 6.462531 7.449519 7.319889 6.159958 4.928564 47 H 6.816798 7.974040 8.116747 7.143947 5.827786 48 H 7.844547 8.946673 8.938749 7.825233 6.543113 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405830 1.385360 0.000000 29 C 2.824978 2.428798 1.385000 0.000000 30 C 2.442932 2.786014 2.380963 1.390395 0.000000 31 C 1.394851 2.378989 2.720682 2.393949 1.384266 32 H 5.566343 5.501145 6.282109 7.050751 7.102764 33 H 3.044375 3.530801 3.905729 3.892671 3.446125 34 H 3.196987 3.608847 4.993292 5.876875 5.635218 35 H 2.757812 4.039538 4.998106 5.054850 4.098700 36 H 7.296756 8.317019 9.605670 10.030744 9.208149 37 H 8.305107 9.120029 10.488733 11.129272 10.479402 38 H 10.015608 10.600511 11.984762 12.809279 12.338430 39 H 8.135300 8.179749 9.467666 10.597778 10.570801 40 H 5.900513 6.141366 7.484798 8.489565 8.322616 41 H 2.145854 1.081632 2.146143 3.402920 3.867540 42 H 3.907950 3.404620 2.147419 1.083160 2.162387 43 H 3.410007 3.868923 3.377563 2.162374 1.083406 44 H 2.750573 3.990117 4.925290 4.984212 4.056054 45 H 3.461286 4.469439 5.690245 6.121090 5.430077 46 H 3.332398 3.678670 4.771624 5.477352 5.249570 47 H 4.010735 4.743466 5.667759 5.991364 5.427255 48 H 2.669084 3.205932 3.957472 4.272413 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408477 0.000000 33 H 2.985782 4.162238 0.000000 34 H 4.435181 5.012077 4.928390 0.000000 35 H 2.823073 7.125882 4.723104 3.494282 0.000000 36 H 7.844665 8.823179 8.540575 5.240486 5.211909 37 H 9.100651 8.398716 9.218118 5.625567 6.805929 38 H 10.991466 9.119894 10.834985 7.001988 8.928502 39 H 9.425162 7.400104 9.455547 4.997858 8.072644 40 H 7.126278 6.512487 7.556198 2.755401 5.623709 41 H 3.366938 5.159916 4.110431 3.168619 4.522145 42 H 3.386794 7.810455 4.654757 6.930184 6.062268 43 H 2.135494 7.895837 3.966486 6.556843 4.571310 44 H 2.819356 5.160283 2.701157 3.632121 2.565111 45 H 4.112978 4.601913 3.798863 2.537859 3.069290 46 H 4.259635 7.385797 6.174267 2.651959 3.061316 47 H 4.434009 8.584138 6.758955 3.894337 2.513355 48 H 3.078333 7.834951 5.639155 3.746419 2.474110 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726977 2.457846 0.000000 39 H 6.291326 4.956959 4.302729 0.000000 40 H 4.746933 4.297681 4.956364 2.472524 0.000000 41 H 8.220922 8.792478 10.068803 7.338533 5.459770 42 H 11.094699 12.212353 13.880708 11.576500 9.511187 43 H 9.717327 11.122418 13.085579 11.532109 9.240360 44 H 5.987135 7.000790 8.946622 8.243236 6.076069 45 H 4.834356 5.445824 7.241120 6.599406 4.560326 46 H 5.817959 6.900106 8.476646 6.381161 4.040941 47 H 5.393525 7.007535 8.908149 7.554904 5.156754 48 H 6.714585 8.126145 9.937323 8.086439 5.700556 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950532 2.518986 0.000000 44 H 4.472727 5.981079 4.535993 0.000000 45 H 4.538728 7.176216 6.086218 1.772236 0.000000 46 H 3.518156 6.437463 6.084142 4.762070 4.409488 47 H 4.912203 6.911096 6.007911 4.909330 4.851881 48 H 3.563650 5.173874 4.576142 4.425097 4.755309 46 47 48 46 H 0.000000 47 H 1.776090 0.000000 48 H 1.774408 1.771330 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): 0.2320459 0.0729779 0.0655353 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 3126.5043221184 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 = 3126.4618676144 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3275 3012. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2442 2177. Error on total polarization charges = 0.01861 SCF Done: E(RwB97XD) = -1795.39652922 A.U. after 16 cycles NFock= 16 Conv=0.40D-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 0.14295058D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 9.8629, EpsInf= 2.0435) Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3275 3012. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2442 2177. 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 4 was old state 13 New state 5 was old state 16 New state 6 was old state 12 New state 7 was old state 10 New state 9 was old state 2 New state 10 was old state 9 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 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 162 NMult 152 NNew 10 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 Iteration 11 Dimension 174 NMult 172 NNew 2 Iteration 12 Dimension 176 NMult 174 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 -1.9144 1.0524 -1.4679 6.9273 0.7750 2 -0.0738 -0.1361 0.6446 0.4395 0.0530 3 -0.1835 0.6213 -1.1371 1.7128 0.2194 4 0.0667 0.2453 -0.4351 0.2539 0.0328 5 0.1056 0.1050 -0.2703 0.0952 0.0134 6 -0.1279 0.0411 0.5069 0.2750 0.0397 7 0.6992 -0.4734 0.2981 0.8018 0.1163 8 0.7458 -0.0773 -1.2834 2.2094 0.3261 9 0.2161 -0.1176 0.1332 0.0783 0.0116 10 -0.0919 -0.2528 0.4206 0.2493 0.0385 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3213 -0.1760 0.2458 0.1946 0.7733 2 0.0136 0.0247 -0.1162 0.0143 0.0527 3 0.0346 -0.1201 0.2203 0.0642 0.2226 4 -0.0144 -0.0471 0.0842 0.0095 0.0327 5 -0.0224 -0.0225 0.0570 0.0043 0.0134 6 0.0286 -0.0061 -0.1088 0.0127 0.0392 7 -0.1527 0.1035 -0.0652 0.0383 0.1173 8 -0.1649 0.0188 0.2857 0.1092 0.3289 9 -0.0479 0.0266 -0.0287 0.0038 0.0115 10 0.0215 0.0599 -0.0975 0.0135 0.0390 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8266 5.1455 -3.8448 2 -1.8942 -0.0875 -0.2764 3 4.7590 0.9681 -0.3913 4 2.1424 1.0922 0.7143 5 0.5852 -0.0602 -0.4313 6 -0.8417 0.8570 -0.2340 7 -2.7317 -2.9819 1.7078 8 2.9918 -3.7321 2.0626 9 -0.9531 -1.0166 0.6432 10 -1.7779 -0.1207 0.1560 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0559 -4.2679 8.3240 3.6244 5.8212 -0.0463 2 -0.0625 0.7509 -3.4544 0.2336 0.0722 -1.1754 3 0.8143 -3.7664 3.4280 0.2681 0.3984 2.5238 4 0.8202 -0.9860 2.6539 -0.9021 0.3960 -0.1471 5 -0.1330 -0.7120 1.5655 -0.4565 -0.2359 0.6610 6 -0.0006 -0.1746 -3.7186 0.3863 0.3231 -1.2639 7 -0.7131 2.4398 -1.7159 -1.4458 -2.8734 0.9301 8 -0.1407 0.1379 8.9065 -1.8380 -2.4044 4.0400 9 -0.1294 0.6497 0.7396 -0.7940 -0.5164 -0.6816 10 0.2734 1.9690 -2.3621 0.3242 0.3493 -0.8758 <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 1 136.5009 45.6253 -91.1151 30.3370 89.68 2 2.0014 34.2088 -19.8627 5.4492 88.95 3 -175.8238 195.6982 -159.8330 -46.6528 91.77 4 -88.7340 195.7562 -188.2649 -27.0809 95.22 5 -91.3664 -44.3255 13.9907 -40.5671 139.78 6 -32.4484 11.7922 7.9199 -4.2454 91.62 7 -46.0461 112.6114 -76.2837 -3.2395 90.20 8 62.7301 -72.1779 92.2263 27.5929 89.14 9 -14.2711 58.9504 -44.1323 0.1824 89.90 10 -114.4842 -62.1433 -8.7351 -61.7876 106.94 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 7888.1393 -3829.3558 -3991.1041 22.5598 2 -98.8357 -8.4234 125.9906 6.2438 3 617.4055 -425.3586 -314.6358 -40.8630 4 -101.0033 -189.4425 219.7775 -23.5561 5 -43.6879 4.4716 -82.4300 -40.5488 6 -76.1091 -24.9284 83.8919 -5.7152 7 1350.5704 -998.3194 -359.9619 -2.5703 8 -1577.9471 -203.8961 1872.0470 30.0679 9 145.6572 -84.5341 -60.5785 0.1815 10 -115.4906 -21.5817 -46.4162 -61.1628 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6152 -0.1852 -0.3608 1.1612 0.7741 2 -0.0010 -0.0034 -0.0749 0.0793 0.0528 3 -0.0063 -0.0746 -0.2505 0.3315 0.2210 4 -0.0010 -0.0116 -0.0366 0.0492 0.0328 5 -0.0024 -0.0024 -0.0154 0.0201 0.0134 6 -0.0037 -0.0003 -0.0552 0.0591 0.0394 7 -0.1067 -0.0490 -0.0194 0.1752 0.1168 8 -0.1230 -0.0014 -0.3667 0.4912 0.3275 9 -0.0104 -0.0031 -0.0038 0.0173 0.0115 10 -0.0020 -0.0151 -0.0410 0.0581 0.0387 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5665 eV 271.51 nm f=0.7750 =0.000 113 -> 114 0.67892 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.22871502 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 4.9194 eV 252.03 nm f=0.0530 =0.000 109 -> 114 0.50731 113 -> 115 -0.32971 113 -> 116 -0.17120 113 -> 117 0.19426 113 -> 118 -0.10966 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2293 eV 237.10 nm f=0.2194 =0.000 109 -> 114 0.14485 110 -> 120 0.10703 110 -> 121 0.15536 112 -> 115 -0.17809 112 -> 116 0.44100 113 -> 115 0.34371 113 -> 117 0.13599 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2736 eV 235.11 nm f=0.0328 =0.000 108 -> 115 0.10033 109 -> 114 0.17980 110 -> 121 -0.14015 112 -> 115 0.16501 112 -> 116 -0.32316 113 -> 115 0.40383 113 -> 116 0.11838 113 -> 117 0.19911 113 -> 118 -0.13425 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7459 eV 215.78 nm f=0.0134 =0.000 103 -> 114 -0.11261 103 -> 115 0.14095 105 -> 115 -0.11732 107 -> 114 0.32402 107 -> 115 -0.43394 107 -> 117 -0.19338 107 -> 118 0.13540 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8872 eV 210.60 nm f=0.0397 =0.000 108 -> 114 0.12460 109 -> 114 0.11751 113 -> 117 -0.10999 113 -> 118 0.22883 113 -> 119 0.16876 113 -> 122 -0.15153 113 -> 124 -0.28016 113 -> 125 0.22775 113 -> 127 0.11174 113 -> 128 -0.15871 113 -> 131 -0.20793 113 -> 136 -0.10682 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9191 eV 209.47 nm f=0.1163 =0.000 104 -> 115 -0.18998 106 -> 114 0.12209 108 -> 114 0.45116 109 -> 114 -0.18606 110 -> 114 0.18373 111 -> 114 -0.10872 112 -> 114 -0.11000 113 -> 117 0.20203 113 -> 118 -0.10925 113 -> 133 -0.10379 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0237 eV 205.83 nm f=0.3261 =0.000 108 -> 114 -0.21805 109 -> 114 -0.30564 113 -> 115 -0.10318 113 -> 116 -0.18402 113 -> 117 0.37826 113 -> 119 0.12815 113 -> 124 -0.12013 113 -> 125 0.10662 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0603 eV 204.58 nm f=0.0116 =0.000 110 -> 115 -0.17547 110 -> 116 0.38758 112 -> 120 -0.24887 112 -> 121 -0.35353 112 -> 123 -0.14488 113 -> 117 0.11266 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2985 eV 196.85 nm f=0.0385 =0.000 101 -> 114 0.10658 103 -> 114 -0.15899 104 -> 114 0.10556 105 -> 114 0.11213 107 -> 114 0.45991 107 -> 115 0.27041 107 -> 133 -0.14526 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07268 -24.83953 -24.83170 -19.25791 -14.53132 Alpha occ. eigenvalues -- -14.46728 -14.45809 -14.44778 -14.43568 -10.38983 Alpha occ. eigenvalues -- -10.38615 -10.38211 -10.37711 -10.35957 -10.34793 Alpha occ. eigenvalues -- -10.34438 -10.34362 -10.34240 -10.33836 -10.33431 Alpha occ. eigenvalues -- -10.33096 -10.32603 -10.32459 -10.32061 -10.32003 Alpha occ. eigenvalues -- -10.31434 -10.31297 -10.31228 -10.31018 -10.30915 Alpha occ. eigenvalues -- -10.28425 -8.11245 -6.06054 -6.05690 -6.05405 Alpha occ. eigenvalues -- -1.35218 -1.34637 -1.19807 -1.15401 -1.09652 Alpha occ. eigenvalues -- -1.02792 -1.01937 -0.99393 -0.99315 -0.95766 Alpha occ. eigenvalues -- -0.93746 -0.92210 -0.91188 -0.88847 -0.87714 Alpha occ. eigenvalues -- -0.86888 -0.85077 -0.84021 -0.78239 -0.76719 Alpha occ. eigenvalues -- -0.75148 -0.74218 -0.73387 -0.73138 -0.71281 Alpha occ. eigenvalues -- -0.69991 -0.69480 -0.66626 -0.66422 -0.65000 Alpha occ. eigenvalues -- -0.64331 -0.63958 -0.62484 -0.61923 -0.60264 Alpha occ. eigenvalues -- -0.59167 -0.58664 -0.57950 -0.57437 -0.57093 Alpha occ. eigenvalues -- -0.56047 -0.55800 -0.54764 -0.54472 -0.54163 Alpha occ. eigenvalues -- -0.53276 -0.53135 -0.52993 -0.52355 -0.51998 Alpha occ. eigenvalues -- -0.51324 -0.50540 -0.50136 -0.49650 -0.48707 Alpha occ. eigenvalues -- -0.47962 -0.47596 -0.47248 -0.46573 -0.46232 Alpha occ. eigenvalues -- -0.45766 -0.45516 -0.45049 -0.44231 -0.43585 Alpha occ. eigenvalues -- -0.43209 -0.43088 -0.39610 -0.38854 -0.38290 Alpha occ. eigenvalues -- -0.38000 -0.37816 -0.37423 -0.35900 -0.35380 Alpha occ. eigenvalues -- -0.35004 -0.33225 -0.31463 Alpha virt. eigenvalues -- -0.01515 0.01887 0.02805 0.03493 0.03772 Alpha virt. eigenvalues -- 0.04313 0.04649 0.04657 0.05157 0.05230 Alpha virt. eigenvalues -- 0.05496 0.05982 0.06276 0.06893 0.06915 Alpha virt. eigenvalues -- 0.07140 0.07196 0.07609 0.08059 0.08358 Alpha virt. eigenvalues -- 0.08785 0.08880 0.09023 0.09524 0.09842 Alpha virt. eigenvalues -- 0.10043 0.10187 0.10450 0.10782 0.11352 Alpha virt. eigenvalues -- 0.11741 0.11825 0.12262 0.12677 0.12906 Alpha virt. eigenvalues -- 0.12958 0.13375 0.13582 0.14076 0.14269 Alpha virt. eigenvalues -- 0.14485 0.14693 0.15074 0.15232 0.15510 Alpha virt. eigenvalues -- 0.15584 0.15788 0.16118 0.16246 0.16697 Alpha virt. eigenvalues -- 0.16870 0.17012 0.17210 0.17409 0.17571 Alpha virt. eigenvalues -- 0.17731 0.17852 0.17941 0.18301 0.18387 Alpha virt. eigenvalues -- 0.18659 0.18822 0.19085 0.19483 0.19572 Alpha virt. eigenvalues -- 0.19722 0.19745 0.19892 0.20056 0.20400 Alpha virt. eigenvalues -- 0.20826 0.21068 0.21265 0.21387 0.21458 Alpha virt. eigenvalues -- 0.21863 0.22077 0.22339 0.22557 0.22773 Alpha virt. eigenvalues -- 0.23036 0.23364 0.23489 0.23615 0.23794 Alpha virt. eigenvalues -- 0.24058 0.24401 0.24504 0.24769 0.24847 Alpha virt. eigenvalues -- 0.25270 0.25472 0.25657 0.26058 0.26243 Alpha virt. eigenvalues -- 0.26398 0.26594 0.26905 0.27209 0.27388 Alpha virt. eigenvalues -- 0.27534 0.27681 0.28138 0.28412 0.28716 Alpha virt. eigenvalues -- 0.28946 0.29097 0.29287 0.29504 0.29903 Alpha virt. eigenvalues -- 0.30242 0.30487 0.30589 0.30913 0.31010 Alpha virt. eigenvalues -- 0.31201 0.31475 0.31560 0.31747 0.32101 Alpha virt. eigenvalues -- 0.32285 0.32435 0.32541 0.32775 0.32850 Alpha virt. eigenvalues -- 0.32984 0.33340 0.33457 0.33681 0.33918 Alpha virt. eigenvalues -- 0.34223 0.34341 0.34364 0.34634 0.35000 Alpha virt. eigenvalues -- 0.35228 0.35381 0.35529 0.35789 0.36091 Alpha virt. eigenvalues -- 0.36337 0.36432 0.36879 0.37161 0.37402 Alpha virt. eigenvalues -- 0.37702 0.37783 0.38344 0.38591 0.38687 Alpha virt. eigenvalues -- 0.39455 0.39580 0.39715 0.39994 0.40368 Alpha virt. eigenvalues -- 0.40502 0.40676 0.41112 0.41478 0.41714 Alpha virt. eigenvalues -- 0.42155 0.42292 0.42450 0.43021 0.43288 Alpha virt. eigenvalues -- 0.43728 0.44259 0.44421 0.44721 0.45138 Alpha virt. eigenvalues -- 0.45373 0.45545 0.46043 0.46716 0.47057 Alpha virt. eigenvalues -- 0.47283 0.47824 0.47851 0.48116 0.48421 Alpha virt. eigenvalues -- 0.48720 0.48798 0.48870 0.49392 0.49766 Alpha virt. eigenvalues -- 0.50165 0.50551 0.51001 0.51432 0.51991 Alpha virt. eigenvalues -- 0.52106 0.52254 0.52443 0.52930 0.53271 Alpha virt. eigenvalues -- 0.53526 0.54037 0.54174 0.54392 0.54897 Alpha virt. eigenvalues -- 0.54960 0.55090 0.55693 0.56282 0.56629 Alpha virt. eigenvalues -- 0.56704 0.56958 0.57052 0.57831 0.58178 Alpha virt. eigenvalues -- 0.58510 0.58862 0.58996 0.59371 0.59756 Alpha virt. eigenvalues -- 0.60307 0.60740 0.60843 0.61436 0.61788 Alpha virt. eigenvalues -- 0.62294 0.62395 0.63092 0.63276 0.63436 Alpha virt. eigenvalues -- 0.63704 0.64042 0.64952 0.65341 0.65382 Alpha virt. eigenvalues -- 0.65780 0.66362 0.66649 0.67017 0.67076 Alpha virt. eigenvalues -- 0.67361 0.67672 0.67968 0.68578 0.68935 Alpha virt. eigenvalues -- 0.69263 0.69615 0.69775 0.70469 0.70728 Alpha virt. eigenvalues -- 0.70814 0.71399 0.71589 0.72169 0.72306 Alpha virt. eigenvalues -- 0.72705 0.72909 0.73059 0.73635 0.73813 Alpha virt. eigenvalues -- 0.74329 0.74777 0.74879 0.75082 0.75435 Alpha virt. eigenvalues -- 0.75656 0.75985 0.76352 0.76747 0.77036 Alpha virt. eigenvalues -- 0.77466 0.78062 0.78397 0.78461 0.79196 Alpha virt. eigenvalues -- 0.79540 0.79976 0.80252 0.80498 0.80887 Alpha virt. eigenvalues -- 0.81240 0.81473 0.81545 0.81804 0.82174 Alpha virt. eigenvalues -- 0.82334 0.82823 0.83117 0.83651 0.83704 Alpha virt. eigenvalues -- 0.84033 0.84392 0.84708 0.85112 0.85239 Alpha virt. eigenvalues -- 0.85508 0.86064 0.86185 0.86919 0.87013 Alpha virt. eigenvalues -- 0.87177 0.87704 0.88193 0.88684 0.88868 Alpha virt. eigenvalues -- 0.89144 0.89355 0.89741 0.89930 0.90293 Alpha virt. eigenvalues -- 0.90595 0.90909 0.91154 0.91564 0.91840 Alpha virt. eigenvalues -- 0.92480 0.92565 0.93390 0.93417 0.94041 Alpha virt. eigenvalues -- 0.94556 0.94790 0.95024 0.95502 0.95827 Alpha virt. eigenvalues -- 0.96100 0.96535 0.96636 0.96687 0.97220 Alpha virt. eigenvalues -- 0.97314 0.97544 0.97886 0.98029 0.98524 Alpha virt. eigenvalues -- 0.98856 0.99289 0.99912 1.00195 1.00686 Alpha virt. eigenvalues -- 1.00826 1.01078 1.01428 1.02239 1.02280 Alpha virt. eigenvalues -- 1.02726 1.02993 1.03197 1.03465 1.03826 Alpha virt. eigenvalues -- 1.04251 1.04786 1.05412 1.05480 1.05721 Alpha virt. eigenvalues -- 1.06221 1.06720 1.07124 1.07508 1.07767 Alpha virt. eigenvalues -- 1.07902 1.08371 1.08732 1.09377 1.09894 Alpha virt. eigenvalues -- 1.10388 1.10581 1.11017 1.11254 1.11725 Alpha virt. eigenvalues -- 1.12485 1.12847 1.13197 1.13480 1.13664 Alpha virt. eigenvalues -- 1.14143 1.15053 1.15211 1.15613 1.16049 Alpha virt. eigenvalues -- 1.16576 1.17446 1.17874 1.18029 1.18646 Alpha virt. eigenvalues -- 1.18892 1.19477 1.19653 1.20141 1.20443 Alpha virt. eigenvalues -- 1.21187 1.22001 1.23106 1.23482 1.24164 Alpha virt. eigenvalues -- 1.24360 1.24780 1.25353 1.25777 1.26384 Alpha virt. eigenvalues -- 1.26619 1.26947 1.27726 1.28148 1.28516 Alpha virt. eigenvalues -- 1.29128 1.29310 1.30020 1.30551 1.30915 Alpha virt. eigenvalues -- 1.31560 1.32216 1.32642 1.33270 1.33439 Alpha virt. eigenvalues -- 1.34171 1.34863 1.35455 1.35807 1.36362 Alpha virt. eigenvalues -- 1.37538 1.37737 1.38286 1.38822 1.38987 Alpha virt. eigenvalues -- 1.40095 1.40633 1.41674 1.41968 1.42653 Alpha virt. eigenvalues -- 1.42887 1.43442 1.43719 1.44222 1.44767 Alpha virt. eigenvalues -- 1.45032 1.46942 1.47401 1.47766 1.48147 Alpha virt. eigenvalues -- 1.48624 1.49559 1.49808 1.50386 1.50420 Alpha virt. eigenvalues -- 1.51050 1.51911 1.51959 1.52170 1.52379 Alpha virt. eigenvalues -- 1.53301 1.53884 1.54629 1.54899 1.55537 Alpha virt. eigenvalues -- 1.56064 1.56583 1.57360 1.57534 1.58253 Alpha virt. eigenvalues -- 1.58667 1.59700 1.60256 1.60397 1.60885 Alpha virt. eigenvalues -- 1.61453 1.61609 1.62638 1.64234 1.64897 Alpha virt. eigenvalues -- 1.65686 1.65998 1.66127 1.66399 1.67956 Alpha virt. eigenvalues -- 1.68512 1.68930 1.69973 1.70984 1.71954 Alpha virt. eigenvalues -- 1.73009 1.73573 1.75160 1.75609 1.75791 Alpha virt. eigenvalues -- 1.76599 1.77138 1.77720 1.79127 1.79869 Alpha virt. eigenvalues -- 1.80277 1.81196 1.81398 1.82067 1.82628 Alpha virt. eigenvalues -- 1.84206 1.85389 1.85879 1.86210 1.87449 Alpha virt. eigenvalues -- 1.87863 1.88291 1.88921 1.89841 1.90411 Alpha virt. eigenvalues -- 1.91993 1.92850 1.93335 1.94684 1.95383 Alpha virt. eigenvalues -- 1.96086 1.96378 1.97243 1.97379 1.98645 Alpha virt. eigenvalues -- 1.98822 1.99546 2.01443 2.02716 2.04076 Alpha virt. eigenvalues -- 2.04791 2.05304 2.06931 2.07942 2.08296 Alpha virt. eigenvalues -- 2.08546 2.09920 2.10441 2.10825 2.12734 Alpha virt. eigenvalues -- 2.13087 2.13252 2.14570 2.15008 2.15737 Alpha virt. eigenvalues -- 2.17056 2.17559 2.18527 2.18820 2.19366 Alpha virt. eigenvalues -- 2.20034 2.21327 2.23169 2.23913 2.24860 Alpha virt. eigenvalues -- 2.25327 2.26223 2.27320 2.27652 2.28716 Alpha virt. eigenvalues -- 2.30273 2.31912 2.33648 2.34225 2.35700 Alpha virt. eigenvalues -- 2.36137 2.37754 2.38834 2.39353 2.39914 Alpha virt. eigenvalues -- 2.41532 2.42935 2.44420 2.45240 2.45727 Alpha virt. eigenvalues -- 2.46532 2.47603 2.48667 2.49858 2.50220 Alpha virt. eigenvalues -- 2.51177 2.53644 2.53950 2.54546 2.56184 Alpha virt. eigenvalues -- 2.56539 2.57987 2.58929 2.59957 2.61439 Alpha virt. eigenvalues -- 2.62141 2.62747 2.63311 2.64227 2.64578 Alpha virt. eigenvalues -- 2.65902 2.67501 2.68893 2.69716 2.70774 Alpha virt. eigenvalues -- 2.72711 2.73815 2.75035 2.76333 2.76685 Alpha virt. eigenvalues -- 2.77624 2.78854 2.80036 2.83124 2.84184 Alpha virt. eigenvalues -- 2.86112 2.87768 2.88443 2.92191 2.92339 Alpha virt. eigenvalues -- 2.92763 2.94373 2.97539 2.97712 2.98350 Alpha virt. eigenvalues -- 2.98639 2.98834 3.00151 3.00628 3.01122 Alpha virt. eigenvalues -- 3.01861 3.02803 3.03361 3.04038 3.04882 Alpha virt. eigenvalues -- 3.05524 3.05746 3.06971 3.07309 3.07776 Alpha virt. eigenvalues -- 3.10660 3.11296 3.12730 3.12935 3.13718 Alpha virt. eigenvalues -- 3.16126 3.16570 3.18121 3.18947 3.19979 Alpha virt. eigenvalues -- 3.20145 3.21336 3.22831 3.22859 3.23407 Alpha virt. eigenvalues -- 3.24064 3.24847 3.26384 3.27074 3.27737 Alpha virt. eigenvalues -- 3.28251 3.28660 3.30584 3.31574 3.32078 Alpha virt. eigenvalues -- 3.33397 3.34551 3.35402 3.36211 3.36785 Alpha virt. eigenvalues -- 3.38085 3.38474 3.38805 3.39936 3.40289 Alpha virt. eigenvalues -- 3.41982 3.42346 3.42877 3.43902 3.44755 Alpha virt. eigenvalues -- 3.45210 3.45552 3.46028 3.47008 3.48575 Alpha virt. eigenvalues -- 3.48889 3.49237 3.49629 3.50155 3.50548 Alpha virt. eigenvalues -- 3.51327 3.51945 3.52387 3.53117 3.53236 Alpha virt. eigenvalues -- 3.53861 3.54540 3.55153 3.55936 3.56797 Alpha virt. eigenvalues -- 3.56969 3.57160 3.57912 3.58200 3.58790 Alpha virt. eigenvalues -- 3.59570 3.61100 3.61423 3.61481 3.62542 Alpha virt. eigenvalues -- 3.63023 3.64109 3.64788 3.65167 3.66177 Alpha virt. eigenvalues -- 3.66648 3.67078 3.68095 3.68317 3.68748 Alpha virt. eigenvalues -- 3.69403 3.69762 3.69988 3.70823 3.71055 Alpha virt. eigenvalues -- 3.72051 3.72337 3.72914 3.73553 3.74395 Alpha virt. eigenvalues -- 3.74534 3.75157 3.75753 3.76805 3.76865 Alpha virt. eigenvalues -- 3.77637 3.78648 3.78700 3.79004 3.79976 Alpha virt. eigenvalues -- 3.80706 3.80925 3.81242 3.81838 3.83215 Alpha virt. eigenvalues -- 3.83247 3.84525 3.85963 3.86483 3.86922 Alpha virt. eigenvalues -- 3.87208 3.87523 3.87971 3.89429 3.90335 Alpha virt. eigenvalues -- 3.90980 3.92079 3.92961 3.93763 3.94245 Alpha virt. eigenvalues -- 3.95077 3.96441 3.96819 3.97406 3.97512 Alpha virt. eigenvalues -- 3.98962 3.99100 4.00361 4.01582 4.01854 Alpha virt. eigenvalues -- 4.02784 4.04459 4.06399 4.07346 4.07591 Alpha virt. eigenvalues -- 4.10160 4.10382 4.11703 4.11964 4.13256 Alpha virt. eigenvalues -- 4.14126 4.15202 4.16215 4.16443 4.17235 Alpha virt. eigenvalues -- 4.17335 4.17913 4.18877 4.20340 4.21497 Alpha virt. eigenvalues -- 4.22467 4.22774 4.25058 4.25897 4.26434 Alpha virt. eigenvalues -- 4.27934 4.29269 4.29631 4.31525 4.32991 Alpha virt. eigenvalues -- 4.34801 4.35137 4.39872 4.41607 4.42716 Alpha virt. eigenvalues -- 4.46223 4.49648 4.51537 4.53908 4.60857 Alpha virt. eigenvalues -- 4.61384 4.62229 4.64253 4.66541 4.69175 Alpha virt. eigenvalues -- 4.74488 4.77986 4.79239 4.84911 4.88710 Alpha virt. eigenvalues -- 4.90223 4.92017 4.92146 4.94136 4.95633 Alpha virt. eigenvalues -- 4.99658 5.05851 5.08704 5.11660 5.13117 Alpha virt. eigenvalues -- 5.15437 5.16119 5.17685 5.19727 5.20402 Alpha virt. eigenvalues -- 5.21286 5.22652 5.24192 5.27139 5.28216 Alpha virt. eigenvalues -- 5.31112 5.32574 5.36425 5.38913 5.39847 Alpha virt. eigenvalues -- 5.42050 5.44764 5.47286 5.51150 5.57040 Alpha virt. eigenvalues -- 5.63105 5.64044 5.70706 5.73595 5.80293 Alpha virt. eigenvalues -- 5.84579 5.90263 6.05473 6.07693 6.47636 Alpha virt. eigenvalues -- 6.55273 6.62402 6.74071 6.89404 6.95928 Alpha virt. eigenvalues -- 7.10176 7.23243 7.27652 7.39353 7.62420 Alpha virt. eigenvalues -- 8.27663 8.35551 8.36406 8.37034 8.39462 Alpha virt. eigenvalues -- 8.39997 8.44851 8.45389 8.46873 8.47348 Alpha virt. eigenvalues -- 8.49898 8.51049 8.52103 8.52994 8.53368 Alpha virt. eigenvalues -- 8.56333 8.58789 8.58966 8.59920 8.60928 Alpha virt. eigenvalues -- 8.61746 8.62322 8.63465 8.64857 8.65269 Alpha virt. eigenvalues -- 8.66629 8.67974 8.68578 8.69550 8.72211 Alpha virt. eigenvalues -- 8.75805 8.76782 8.77238 8.79127 8.80007 Alpha virt. eigenvalues -- 8.81403 8.81561 8.84680 8.85936 8.86828 Alpha virt. eigenvalues -- 8.87429 8.88722 8.89778 8.92043 8.94505 Alpha virt. eigenvalues -- 8.95177 8.97308 8.98631 9.01101 9.01927 Alpha virt. eigenvalues -- 9.05506 9.08604 9.18309 9.25415 9.29490 Alpha virt. eigenvalues -- 9.32095 9.35789 9.38842 9.61314 9.69159 Alpha virt. eigenvalues -- 9.86609 9.91379 17.48790 17.87897 17.99493 Alpha virt. eigenvalues -- 23.84033 23.87501 23.99680 24.05062 24.12043 Alpha virt. eigenvalues -- 24.14460 24.16057 24.16550 24.17551 24.19730 Alpha virt. eigenvalues -- 24.20725 24.21330 24.22716 24.24403 24.27983 Alpha virt. eigenvalues -- 24.29740 24.31804 24.32665 24.33961 24.37921 Alpha virt. eigenvalues -- 24.39231 24.43139 35.75143 35.76481 35.86996 Alpha virt. eigenvalues -- 35.88770 36.01103 50.32419 67.01662 67.05685 Alpha virt. eigenvalues -- 189.58343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.768871 -0.006935 0.000006 0.018198 -0.016271 -0.002179 2 F -0.006935 9.253426 0.000173 -0.003573 -0.000871 -0.001546 3 F 0.000006 0.000173 9.321924 0.002921 0.000791 0.000120 4 O 0.018198 -0.003573 0.002921 8.522050 0.057643 -0.041698 5 N -0.016271 -0.000871 0.000791 0.057643 6.655483 -0.174691 6 N -0.002179 -0.001546 0.000120 -0.041698 -0.174691 7.358224 7 N 0.000253 -0.000302 0.001179 -0.004873 0.029173 -0.018795 8 N -0.212719 0.000027 -0.000024 0.030249 -0.006232 0.001959 9 N 0.000043 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.005068 -0.002149 0.001246 0.014352 -0.010489 0.328919 11 C -0.009929 -0.007436 -0.014322 -0.033423 0.293234 -0.179993 12 C 0.183999 -0.065848 -0.000394 0.001140 -0.397422 -0.087939 13 C 0.147998 -0.111075 -0.037039 0.083350 -0.123402 0.005867 14 C 0.191295 -0.024874 0.003606 -0.026791 -0.011782 -0.044271 15 C -0.149754 -0.029669 -0.003297 0.084722 -0.006021 0.000332 16 C -1.497932 0.026385 0.000130 0.052135 0.009364 -0.006405 17 C -3.173271 -0.002009 -0.000003 -0.055110 0.012519 0.018039 18 C 2.751091 0.005291 0.000014 -0.023797 -0.000352 -0.017452 19 C -0.014426 -0.000000 -0.000000 -0.000262 -0.000146 0.000175 20 C 0.280166 -0.000039 -0.000001 0.001225 -0.001565 0.001253 21 C -0.209627 -0.000017 -0.000000 -0.001633 0.000176 0.002314 22 C -0.036195 -0.000002 -0.000000 0.001820 -0.000610 0.000801 23 C -0.031398 -0.000001 0.000000 0.000702 -0.000642 0.000368 24 C -0.056771 -0.000001 0.000001 -0.001893 0.001915 -0.001442 25 C 0.314768 0.000099 -0.000002 0.030010 -0.001694 -0.008723 26 C -0.049374 0.021069 -0.071092 -0.089674 0.037969 0.121771 27 C 0.046207 0.019319 -0.036174 -0.070330 0.153814 0.045720 28 C 0.019171 0.000425 0.320572 0.070315 0.049703 -0.009155 29 C -0.005711 0.079935 -0.188739 0.031329 0.025739 0.015839 30 C -0.022571 -0.009494 0.033557 -0.010474 0.047038 -0.016195 31 C -0.097615 0.164506 0.014526 -0.050138 0.109085 -0.004346 32 H 0.000344 -0.000047 -0.000037 0.001201 0.011774 -0.043494 33 H -0.000164 0.002487 -0.001765 -0.002067 -0.075198 0.005839 34 H 0.006873 -0.001470 0.000562 0.021433 -0.072530 0.102925 35 H -0.149534 0.018387 0.000173 -0.014824 -0.003741 -0.008324 36 H -0.184158 -0.000041 -0.000000 -0.000100 -0.000709 0.000517 37 H 0.011411 0.000004 0.000000 -0.000334 0.000299 -0.000197 38 H 0.000405 -0.000000 -0.000000 0.000036 -0.000001 0.000015 39 H 0.000067 0.000000 -0.000000 -0.000279 -0.000075 0.000369 40 H 0.000649 0.000048 -0.000009 0.004313 0.003616 -0.007042 41 H -0.000626 -0.001465 -0.024878 -0.005317 0.010080 -0.014055 42 H 0.000025 -0.001225 -0.014995 -0.000400 0.000105 -0.000123 43 H 0.000931 -0.025549 -0.001188 0.000125 -0.001272 0.000110 44 H -0.008130 0.004330 -0.000094 0.008328 0.026528 -0.011872 45 H -0.076340 -0.002407 0.000032 -0.008575 -0.078655 0.024326 46 H -0.004334 -0.001616 0.000599 -0.013071 -0.002493 0.001656 47 H -0.000594 0.000582 -0.000188 -0.000297 -0.000338 0.000290 48 H 0.002588 0.002409 -0.001101 0.003367 0.001501 -0.001439 7 8 9 10 11 12 1 S 0.000253 -0.212719 0.000043 0.005068 -0.009929 0.183999 2 F -0.000302 0.000027 0.000000 -0.002149 -0.007436 -0.065848 3 F 0.001179 -0.000024 0.000000 0.001246 -0.014322 -0.000394 4 O -0.004873 0.030249 0.000000 0.014352 -0.033423 0.001140 5 N 0.029173 -0.006232 0.000000 -0.010489 0.293234 -0.397422 6 N -0.018795 0.001959 0.000000 0.328919 -0.179993 -0.087939 7 N 6.940237 -0.000205 0.000000 0.312915 0.163764 0.066236 8 N -0.000205 7.127022 0.000029 0.001116 0.004005 0.162727 9 N 0.000000 0.000029 6.859863 0.000000 -0.000000 -0.000001 10 C 0.312915 0.001116 0.000000 5.008074 -0.310827 -0.000630 11 C 0.163764 0.004005 -0.000000 -0.310827 6.330018 -1.195906 12 C 0.066236 0.162727 -0.000001 -0.000630 -1.195906 12.684427 13 C 0.009090 -0.005844 -0.000009 -0.060423 0.348315 -2.060161 14 C 0.009702 -0.239056 0.000022 -0.027188 -0.052390 0.833619 15 C 0.000844 0.103110 -0.000000 0.001374 -0.014866 -0.201606 16 C 0.004219 0.423751 -0.000147 -0.015156 0.016807 0.217824 17 C -0.000425 0.116925 -0.000130 -0.003264 0.008526 -0.103411 18 C 0.001128 -0.212722 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-0.033621 -0.034906 -0.000234 35 H -0.000160 -0.000003 0.000024 -0.002640 -0.001540 -0.000436 36 H -0.032388 0.001837 -0.000266 -0.000277 0.000077 0.000000 37 H 0.674395 -0.014850 0.001743 -0.002887 0.000012 0.000000 38 H -0.014850 0.618079 -0.000974 0.001951 -0.000002 0.000000 39 H 0.001743 -0.000974 0.614945 -0.016080 -0.000034 -0.000000 40 H -0.002887 0.001951 -0.016080 0.684063 0.001594 0.000007 41 H 0.000012 -0.000002 -0.000034 0.001594 0.650345 0.002504 42 H 0.000000 0.000000 -0.000000 0.000007 0.002504 0.637673 43 H -0.000000 0.000000 -0.000000 0.000002 0.001041 0.003438 44 H 0.000229 -0.000012 -0.000002 0.000734 0.001166 -0.000154 45 H 0.000591 -0.000160 -0.000025 -0.003579 -0.005383 -0.000256 46 H 0.000400 -0.000040 0.000300 -0.007666 -0.002102 -0.000103 47 H -0.000439 0.000035 -0.000053 0.002018 -0.000014 0.000105 48 H 0.000013 -0.000000 -0.000017 0.000763 -0.000985 -0.000649 43 44 45 46 47 48 1 S 0.000931 -0.008130 -0.076340 -0.004334 -0.000594 0.002588 2 F -0.025549 0.004330 -0.002407 -0.001616 0.000582 0.002409 3 F -0.001188 -0.000094 0.000032 0.000599 -0.000188 -0.001101 4 O 0.000125 0.008328 -0.008575 -0.013071 -0.000297 0.003367 5 N -0.001272 0.026528 -0.078655 -0.002493 -0.000338 0.001501 6 N 0.000110 -0.011872 0.024326 0.001656 0.000290 -0.001439 7 N 0.000107 -0.006526 0.004815 0.000011 0.000059 0.000190 8 N -0.000110 0.013801 -0.026816 -0.011447 0.007397 0.004582 9 N -0.000000 -0.000000 -0.000007 0.000000 0.000000 -0.000000 10 C -0.000123 0.002908 -0.029708 -0.001413 0.000297 0.001109 11 C 0.000897 0.049018 0.014507 0.004576 -0.001054 -0.008571 12 C 0.002247 0.379120 0.250715 -0.017517 -0.026710 0.014374 13 C 0.005220 -0.136918 -0.042920 -0.009495 -0.014304 0.014215 14 C -0.003655 0.026312 0.057891 0.011931 -0.081130 -0.136275 15 C 0.004059 0.004812 -0.063197 0.325549 0.530931 0.487146 16 C -0.002977 -0.001808 0.175820 0.019028 0.009661 -0.072473 17 C -0.000027 -0.005564 0.062032 -0.008335 0.009506 -0.007714 18 C -0.000475 0.000912 -0.075417 -0.009548 -0.027921 0.000464 19 C 0.000000 0.000083 0.001464 0.000079 -0.000037 -0.000002 20 C -0.000015 -0.001306 0.005228 -0.000617 -0.002693 0.002329 21 C -0.000012 -0.000654 0.001171 0.002431 -0.002313 0.000150 22 C -0.000001 -0.000132 -0.001027 0.000649 -0.000268 0.000075 23 C 0.000001 0.000104 0.003850 0.000707 -0.000251 -0.000074 24 C 0.000005 0.000803 0.003990 -0.001134 0.001648 -0.001215 25 C 0.000017 0.001839 -0.016590 0.005314 0.001536 -0.001770 26 C 0.007676 -0.015064 -0.051491 0.036771 0.011400 0.017487 27 C 0.007974 -0.003649 0.005929 0.015202 -0.006440 0.024626 28 C -0.018308 -0.005510 0.004698 -0.005685 -0.007860 -0.004940 29 C -0.084321 0.008687 -0.001196 -0.002643 0.002589 0.010805 30 C 0.386038 0.039827 -0.013280 0.001160 0.004137 0.014550 31 C -0.028631 0.023363 -0.027259 -0.005540 0.014315 0.050836 32 H -0.000043 0.001673 -0.004435 -0.000130 0.000012 0.000042 33 H -0.000693 -0.021148 0.017793 0.000234 -0.000273 -0.000768 34 H 0.000050 -0.008062 0.026250 0.009447 0.000106 -0.002860 35 H -0.005911 -0.025903 0.027800 0.008058 -0.034991 -0.018456 36 H -0.000002 -0.000705 -0.001877 -0.000717 0.001463 -0.000361 37 H -0.000000 0.000229 0.000591 0.000400 -0.000439 0.000013 38 H 0.000000 -0.000012 -0.000160 -0.000040 0.000035 -0.000000 39 H -0.000000 -0.000002 -0.000025 0.000300 -0.000053 -0.000017 40 H 0.000002 0.000734 -0.003579 -0.007666 0.002018 0.000763 41 H 0.001041 0.001166 -0.005383 -0.002102 -0.000014 -0.000985 42 H 0.003438 -0.000154 -0.000256 -0.000103 0.000105 -0.000649 43 H 0.661165 -0.002580 0.000550 0.000305 0.000157 -0.001486 44 H -0.002580 0.699838 -0.103499 -0.003128 0.001383 0.002614 45 H 0.000550 -0.103499 0.789641 0.008062 -0.005005 -0.005417 46 H 0.000305 -0.003128 0.008062 0.635058 -0.027079 -0.040805 47 H 0.000157 0.001383 -0.005005 -0.027079 0.576153 -0.005636 48 H -0.001486 0.002614 -0.005417 -0.040805 -0.005636 0.601962 Mulliken charges: 1 1 S -0.733871 2 F -0.299244 3 F -0.306790 4 O -0.582033 5 N 0.449658 6 N -0.336374 7 N -0.449315 8 N -0.138307 9 N -0.263835 10 C 0.309777 11 C 0.196091 12 C -0.495370 13 C -0.146289 14 C -0.107256 15 C -0.441454 16 C 1.151889 17 C 0.731266 18 C -0.389123 19 C -0.838909 20 C 0.597417 21 C -0.124172 22 C -0.289792 23 C 1.069150 24 C -0.419899 25 C 0.010552 26 C 0.335465 27 C -0.224866 28 C -0.026682 29 C 0.094030 30 C -0.221622 31 C 0.233089 32 H 0.028715 33 H 0.038104 34 H 0.550067 35 H 0.109360 36 H 0.040967 37 H 0.037618 38 H 0.076936 39 H 0.089771 40 H 0.004814 41 H 0.058581 42 H 0.091201 43 H 0.095264 44 H 0.064003 45 H 0.157364 46 H 0.089130 47 H 0.070108 48 H 0.054814 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.733871 2 F -0.299244 3 F -0.306790 4 O -0.031967 5 N 0.449658 6 N -0.336374 7 N -0.449315 8 N -0.138307 9 N -0.263835 10 C 0.338492 11 C 0.234195 12 C -0.274003 13 C -0.146289 14 C 0.002104 15 C -0.227401 16 C 1.151889 17 C 0.772233 18 C -0.389123 19 C -0.838909 20 C 0.597417 21 C -0.086555 22 C -0.212855 23 C 1.069150 24 C -0.330127 25 C 0.015366 26 C 0.335465 27 C -0.166285 28 C -0.026682 29 C 0.185231 30 C -0.126357 31 C 0.233089 Electronic spatial extent (au): = 99860.8721 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.8767 Y= 0.7803 Z= -3.0097 Tot= 12.2770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.5548 YY= -195.1070 ZZ= -234.1614 XY= -97.1053 XZ= -88.9059 YZ= -4.8113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3863 YY= 15.8341 ZZ= -23.2204 XY= -97.1053 XZ= -88.9059 YZ= -4.8113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -311.7348 YYY= -5105.2067 ZZZ= -3937.1111 XYY= -1002.8062 XXY= -1697.5143 XXZ= -1224.1938 XZZ= -997.5617 YZZ= -1556.3193 YYZ= -1187.5414 XYZ= -554.7975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4201.3615 YYYY= -93795.2171 ZZZZ= -59428.6507 XXXY= -2288.2091 XXXZ= -2893.7943 YYYX= -11705.4222 YYYZ= -27067.0001 ZZZX= -12456.7162 ZZZY= -24019.7607 XXYY= -16314.7055 XXZZ= -11038.6777 YYZZ= -21615.3695 XXYZ= -8496.2029 YYXZ= -4887.4135 ZZXY= -5418.7261 N-N= 3.126461867614D+03 E-N=-1.046101986666D+04 KE= 1.789339370800D+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=n-octanol)\\gaussian input\\0,1\S,0,-2. 992579,7.929293,6.676482\F,0,-2.010211,10.812033,2.836297\F,0,2.406728 ,9.47305,-0.004584\O,0,1.072747,8.393416,4.466342\N,0,1.119653,11.1661 01,5.085588\N,0,2.148994,10.902493,5.922015\N,0,2.709402,12.540084,4.4 66521\N,0,-0.511099,7.35901,6.48605\N,0,3.787766,4.282171,11.980626\C, 0,3.073305,11.750955,5.511962\C,0,1.474191,12.137638,4.226476\C,0,-0.1 04116,10.395721,5.143543\C,0,-0.064851,9.168888,4.191202\C,0,-1.365221 ,8.318871,4.371093\C,0,-1.373292,7.103154,3.43315\C,0,-1.498682,7.8595 91,5.799583\C,0,-2.208918,7.238195,8.040489\C,0,-0.890678,7.009103,7.7 65438\C,0,2.996821,4.74526,11.26999\C,0,0.109851,6.431276,8.68187\C,0, -0.108045,6.401593,10.064644\C,0,0.832826,5.846511,10.917015\C,0,2.017 095,5.317904,10.390748\C,0,2.250657,5.350213,9.011722\C,0,1.300412,5.9 04116,8.16814\C,0,0.060063,9.652949,2.749178\C,0,1.185093,9.327108,1.9 93838\C,0,1.309072,9.802152,0.69839\C,0,0.347699,10.602774,0.104259\C, 0,-0.780328,10.934164,0.846509\C,0,-0.902593,10.458303,2.14065\H,0,4.0 42158,11.80689,5.98764\H,0,0.810121,12.515912,3.462675\H,0,0.910075,7. 951538,5.318887\H,0,-2.220255,8.95603,4.134812\H,0,-2.757177,7.025056, 8.94595\H,0,-1.010837,6.829896,10.485996\H,0,0.658624,5.828935,11.9866 58\H,0,3.169311,4.94115,8.607048\H,0,1.475261,5.925698,7.098991\H,0,1. 959368,8.707918,2.426307\H,0,0.479525,10.95703,-0.910808\H,0,-1.56441, 11.557393,0.433508\H,0,-0.944022,11.046249,4.897708\H,0,-0.211471,10.0 60777,6.175611\H,0,-0.493134,6.482657,3.614106\H,0,-2.269078,6.500674, 3.600214\H,0,-1.365184,7.425111,2.389429\\Version=ES64L-G16RevA.03\HF= -1795.3965292\RMSD=4.005e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 1 days 14 hours 57 minutes 31.0 seconds. Elapsed time: 0 days 9 hours 45 minutes 12.9 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 5 01:55:26 2024.