Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_n-octanol_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_n-octanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-49285.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= 49287. 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 13-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent= n-octanol) ---------------------------------------------------------------------- 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=-40/1,2,3,8; 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 -2.97737 7.92659 6.6722 F -1.99358 10.81724 2.82183 F 2.36354 9.38218 -0.05846 O 1.08503 8.41979 4.4655 N 1.12639 11.19509 5.09072 N 2.13837 10.91654 5.94356 N 2.70931 12.61413 4.57079 N -0.49144 7.38173 6.48979 N 3.76769 4.25463 11.99227 C 3.05956 11.7907 5.59282 C 1.48826 12.20643 4.2831 C -0.10229 10.42791 5.11415 C -0.05535 9.19151 4.17761 C -1.35036 8.3378 4.37258 C -1.3661 7.11584 3.44347 C -1.47699 7.87897 5.80232 C -2.19331 7.22989 8.0336 C -0.87391 7.01387 7.76544 C 2.98474 4.72306 11.28029 C 0.12151 6.43139 8.68272 C -0.1144 6.37263 10.06045 C 0.81795 5.81117 10.9147 C 2.01382 5.30302 10.39844 C 2.26475 5.3637 9.02516 C 1.32323 5.92434 8.17895 C 0.0675 9.65029 2.72797 C 1.17674 9.29796 1.96341 C 1.27985 9.73829 0.65571 C 0.31543 10.52791 0.05655 C -0.79643 10.88676 0.80789 C -0.89678 10.44572 2.11391 H 4.01556 11.84146 6.09487 H 0.83874 12.61002 3.5199 H 0.9192 7.97947 5.32164 H -2.2078 8.97205 4.13902 H -2.74352 7.00442 8.93429 H -1.02762 6.78355 10.47524 H 0.62851 5.77166 11.98093 H 3.19241 4.96987 8.62656 H 1.5125 5.96627 7.11362 H 1.95312 8.68199 2.39579 H 0.4351 10.85123 -0.97023 H -1.58611 11.50291 0.39511 H -0.9291 11.08186 4.83801 H -0.24258 10.10449 6.14484 H -0.48246 6.49939 3.61657 H -2.25573 6.51006 3.62733 H -1.37495 7.42521 2.39705 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926594 6.672197 2 9 0 -1.993578 10.817243 2.821829 3 9 0 2.363540 9.382183 -0.058462 4 8 0 1.085030 8.419794 4.465498 5 7 0 1.126389 11.195087 5.090717 6 7 0 2.138369 10.916537 5.943557 7 7 0 2.709313 12.614133 4.570788 8 7 0 -0.491440 7.381726 6.489785 9 7 0 3.767688 4.254630 11.992271 10 6 0 3.059555 11.790700 5.592822 11 6 0 1.488257 12.206433 4.283105 12 6 0 -0.102292 10.427909 5.114148 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350360 8.337798 4.372576 15 6 0 -1.366096 7.115843 3.443472 16 6 0 -1.476985 7.878973 5.802319 17 6 0 -2.193307 7.229894 8.033600 18 6 0 -0.873913 7.013866 7.765438 19 6 0 2.984735 4.723062 11.280291 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114399 6.372634 10.060454 22 6 0 0.817954 5.811169 10.914695 23 6 0 2.013824 5.303019 10.398436 24 6 0 2.264749 5.363701 9.025165 25 6 0 1.323233 5.924337 8.178950 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176736 9.297965 1.963412 28 6 0 1.279854 9.738289 0.655711 29 6 0 0.315432 10.527906 0.056547 30 6 0 -0.796426 10.886763 0.807891 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015558 11.841461 6.094865 33 1 0 0.838744 12.610024 3.519904 34 1 0 0.919197 7.979472 5.321642 35 1 0 -2.207798 8.972046 4.139017 36 1 0 -2.743523 7.004421 8.934289 37 1 0 -1.027618 6.783553 10.475238 38 1 0 0.628506 5.771656 11.980929 39 1 0 3.192414 4.969872 8.626561 40 1 0 1.512497 5.966265 7.113620 41 1 0 1.953118 8.681992 2.395794 42 1 0 0.435095 10.851228 -0.970227 43 1 0 -1.586105 11.502914 0.395109 44 1 0 -0.929104 11.081864 4.838014 45 1 0 -0.242576 10.104486 6.144840 46 1 0 -0.482458 6.499392 3.616570 47 1 0 -2.255730 6.510058 3.627330 48 1 0 -1.374948 7.425213 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234057 4.798645 0.000000 5 N 5.479501 3.876185 5.597429 2.845147 0.000000 6 N 5.970044 5.179578 6.199127 3.086731 1.352416 7 N 7.663371 5.329621 5.656414 4.499096 2.188531 8 N 2.551467 5.245293 7.418374 2.767775 4.372240 9 N 9.342498 12.663218 13.171317 9.010969 10.137941 10 C 7.248502 5.844671 6.182427 4.066032 2.084225 11 C 6.630729 4.023475 5.252781 3.812413 1.343877 12 C 4.117055 2.997210 5.824926 2.421365 1.448713 13 C 4.044888 2.870169 4.881775 1.406733 2.498920 14 C 2.846839 2.994360 5.875193 2.438541 3.848911 15 C 3.698401 3.805330 5.595536 2.958521 5.056296 16 C 1.734964 4.217063 7.166451 2.939983 4.275575 17 C 1.718592 6.330207 9.533030 4.989460 5.950101 18 C 2.540229 6.337081 8.792237 4.087015 5.351444 19 C 8.188028 11.552845 12.274388 7.982237 9.146113 20 C 3.985085 7.619671 9.494321 4.760996 6.050215 21 C 4.700176 8.699630 10.843894 6.077255 7.035190 22 C 6.072748 9.922700 11.642644 6.961925 7.937281 23 C 6.758697 10.191708 11.229808 6.765848 7.979717 24 C 6.291633 9.292785 9.933289 5.614446 7.126065 25 C 4.977398 7.977500 8.994103 4.480376 6.112016 26 C 5.272502 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618836 2.345969 2.653305 3.658093 28 C 7.589747 4.070819 1.345819 4.036194 4.670663 29 C 7.834294 3.614143 2.349607 4.947248 5.142533 30 C 6.921646 2.343918 3.605512 4.796238 4.704772 31 C 5.608280 1.357258 4.059555 3.682649 3.676432 32 H 8.034954 6.918924 6.829396 4.790682 3.126245 33 H 6.814262 3.423948 5.054569 4.302654 2.133598 34 H 4.124318 4.773496 5.744497 0.976917 3.230547 35 H 2.846437 2.277197 6.219660 3.354741 4.118792 36 H 2.454006 7.243079 10.611570 6.052371 6.878295 37 H 4.423933 8.705079 11.367131 6.577047 7.286593 38 H 6.769690 10.780649 12.688309 7.981400 8.782739 39 H 7.115331 9.735562 9.776766 5.801506 7.451440 40 H 4.919005 7.365054 7.989464 3.635256 5.619768 41 H 6.570230 4.507462 2.584973 2.259646 3.776472 42 H 8.865947 4.503254 2.590040 5.990108 6.109924 43 H 7.357140 2.554437 4.505876 5.762695 5.431493 44 H 4.185132 2.295241 6.140513 3.358887 2.074061 45 H 3.535590 3.823144 6.767165 2.724136 2.043196 46 H 4.195036 4.643160 5.469557 2.620237 5.177939 47 H 3.434901 4.389692 6.570527 3.938311 5.960682 48 H 4.593040 3.474048 4.882167 3.364397 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144541 11.228529 7.628647 0.000000 10 C 1.317482 1.358405 5.731768 9.911950 0.000000 11 C 2.200813 1.319075 5.662723 11.307441 2.087384 12 C 2.438696 3.602768 3.364973 10.019715 3.476148 13 C 3.302530 4.417276 2.968439 10.002866 4.296658 14 C 4.614012 5.899769 2.476770 10.046215 5.732267 15 C 5.742558 6.936209 3.180525 10.374210 6.786780 16 C 4.724143 6.439216 1.300447 8.885829 5.993804 17 C 6.059953 8.063298 2.302774 7.749628 7.372307 18 C 5.255848 7.376197 1.381628 6.857402 6.558245 19 C 8.219258 10.361578 6.488546 1.157307 9.072178 20 C 5.629147 7.863272 2.467350 5.383863 6.848489 21 C 6.532294 8.778730 3.729625 4.825812 7.706436 22 C 7.247102 9.492245 4.874525 3.504984 8.312755 23 C 7.167499 9.375371 5.086740 2.591422 8.141098 24 C 6.351871 8.521026 4.254075 3.506078 7.329325 25 C 5.530234 7.726152 2.875813 4.827494 6.642069 26 C 4.028885 4.377161 4.428328 11.341602 4.662742 27 C 4.402961 4.488226 5.190649 11.520689 4.788669 28 C 5.485128 5.063759 6.536612 12.836566 5.635139 29 C 6.175032 5.519183 7.206667 13.918821 6.306758 30 C 5.915148 5.425256 6.682980 13.780663 6.211381 31 C 4.909176 4.872596 5.357297 12.556625 5.437316 32 H 2.098146 2.150839 6.352813 9.612536 1.081002 33 H 3.229709 2.145554 6.158302 12.254482 3.146471 34 H 3.240295 5.024777 1.926592 8.153873 4.379513 35 H 5.091815 6.134265 3.316793 10.937735 6.148444 36 H 6.934118 8.957814 3.345121 7.701199 8.231013 37 H 6.902258 9.100706 4.065604 5.629547 8.100277 38 H 8.074611 10.298516 5.830889 3.486540 9.107513 39 H 6.608506 8.667030 4.894245 3.488627 7.466252 40 H 5.125032 7.217514 2.531494 5.640640 6.215324 41 H 4.196919 4.556771 4.942400 10.723179 4.594481 42 H 7.120802 6.243617 8.279353 14.921382 7.130499 43 H 6.708265 6.092760 7.438250 14.686555 6.977191 44 H 3.264805 3.956935 4.075649 10.947802 4.120872 45 H 2.523656 4.182059 2.755783 9.192142 3.748614 46 H 5.638685 6.963332 3.005654 9.656866 6.667036 47 H 6.640035 7.924740 3.473640 10.551813 7.746005 48 H 6.091835 6.952066 4.187238 11.338765 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535140 0.000000 16 C 5.461463 2.976648 2.526551 1.506891 2.481698 17 C 7.237822 4.808622 4.825704 3.916773 4.665465 18 C 6.683505 4.390948 4.276057 3.673052 4.351096 19 C 10.353787 8.949656 8.925089 8.920532 9.277438 20 C 7.387541 5.362554 5.286355 4.937424 5.489187 21 C 8.365374 6.396198 6.523601 6.143405 6.775216 22 C 9.237245 7.470441 7.587994 7.340624 7.892491 23 C 9.237457 7.659383 7.622369 7.539138 7.942400 24 C 8.361403 6.822400 6.598012 6.600064 6.885371 25 C 7.393887 5.630923 5.346552 5.240360 5.574669 26 C 3.312230 2.515428 1.525467 2.537262 2.998428 27 C 3.733257 3.583270 2.536151 3.621078 3.663090 28 C 4.392397 4.718428 3.805987 4.763873 4.652944 29 C 4.696463 5.075807 4.348174 5.118549 5.093228 30 C 4.363304 4.385911 3.844229 4.417131 4.635801 31 C 3.673409 3.103701 2.557323 3.122600 3.616082 32 H 3.130963 4.462804 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594195 4.875566 5.920573 34 H 4.389714 2.661078 1.930696 2.485963 3.081549 35 H 4.913537 2.739265 2.163947 1.091797 2.153540 36 H 8.161030 5.769736 5.885200 4.952577 5.662048 37 H 8.606960 6.548194 6.812022 6.305737 7.047746 38 H 10.069857 8.328712 8.547211 8.269706 8.869805 39 H 8.610318 7.278894 6.939983 7.076448 7.228390 40 H 6.852160 5.148951 4.634706 4.618814 4.803937 41 H 4.024888 3.829149 2.732845 3.865114 3.816757 42 H 5.526593 6.122712 5.430972 6.168527 6.056247 43 H 5.006311 5.062279 4.689682 5.088593 5.346710 44 H 2.723273 1.089736 2.184722 2.814958 4.226705 45 H 3.298488 1.089315 2.176825 2.736657 4.182305 46 H 6.074397 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091892 48 H 5.883470 4.244816 2.833996 2.176264 1.091233 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228439 1.363591 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716682 1.399021 22 C 5.973186 4.402406 3.771832 2.452056 2.418970 23 C 6.320251 5.196657 4.265994 1.434115 2.792442 24 C 5.542013 4.933573 3.763131 2.452426 2.418817 25 C 4.160553 3.753886 2.487070 3.717791 1.398217 26 C 3.869708 6.254543 5.763083 10.292237 6.769296 27 C 4.877805 7.244397 6.563976 10.535788 7.381047 28 C 6.127380 8.531597 7.912611 11.871850 8.758437 29 C 6.575979 8.989106 8.555117 12.914868 9.551436 30 C 5.869776 8.217958 7.963215 12.726333 9.094279 31 C 4.530913 6.860411 6.611951 11.482051 7.765374 32 H 6.779006 7.973409 7.071309 8.866952 7.150488 33 H 5.740633 7.649352 7.230127 11.270894 8.083603 34 H 2.445984 4.195744 3.181160 7.097616 3.785460 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673262 3.401412 40 H 3.783512 4.021953 2.686501 4.590663 2.147846 41 H 4.900496 7.147467 6.293475 9.781188 6.924264 42 H 7.639223 10.054425 9.630716 13.933064 10.621332 43 H 6.510205 8.773479 8.659129 13.614190 9.865132 44 H 3.389479 5.162136 5.012132 9.861817 6.124745 45 H 2.567877 3.954244 3.546386 8.108521 4.479403 46 H 2.769445 4.792785 4.198932 8.597057 5.102477 47 H 2.685321 4.465118 4.391717 9.445827 5.586988 48 H 3.436884 5.698997 5.407388 10.257702 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405752 1.398158 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409941 2.784316 2.406049 1.384502 0.000000 26 C 8.033773 9.073290 9.029014 7.928273 6.721075 27 C 8.705555 9.613113 9.370696 8.156627 7.073595 28 C 10.085671 10.994652 10.729913 9.494988 8.434882 29 C 10.841088 11.849030 11.710621 10.531142 9.390524 30 C 10.317579 11.424332 11.447893 10.363329 9.135159 31 C 8.963799 10.093224 10.176067 9.142626 7.883911 32 H 7.917734 8.355828 8.079535 7.322115 6.826740 33 H 9.088031 10.045287 10.103828 9.211438 8.163323 34 H 5.109461 5.999502 5.842555 4.729572 3.542744 35 H 6.797255 8.065738 8.394294 7.543094 6.170719 36 H 2.929112 4.246172 5.260309 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083654 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145972 40 H 3.390539 3.867120 3.388398 2.140787 1.082824 41 H 8.267695 9.061010 8.686969 7.420022 6.437881 42 H 11.917872 12.915113 12.748392 11.548526 10.429309 43 H 11.041041 12.199883 12.307101 11.269289 10.008644 44 H 7.079158 8.231554 8.542492 7.773694 6.544842 45 H 5.410654 6.504522 6.799890 6.087528 4.905406 46 H 6.455631 7.444955 7.325056 6.171697 4.940295 47 H 6.781539 7.939878 8.095302 7.133406 5.819733 48 H 7.837390 8.942273 8.944813 7.837675 6.554631 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402456 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392692 2.374753 2.713767 2.389341 1.382127 32 H 5.632443 5.621137 6.441413 7.202614 7.212401 33 H 3.159430 3.675138 4.079834 4.074790 3.605333 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761892 4.036651 4.988413 5.045191 4.093228 36 H 7.308961 8.319970 9.601898 10.029280 9.214234 37 H 8.332928 9.145088 10.510852 11.152268 10.504636 38 H 10.048676 10.634193 12.017445 12.841761 12.370591 39 H 8.152599 8.197128 9.483150 10.611970 10.585464 40 H 5.907119 6.143094 7.482438 8.487863 8.324941 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083107 2.163241 43 H 3.407172 3.867126 3.375727 2.163587 1.083339 44 H 2.737683 3.984996 4.916945 4.971737 4.037024 45 H 3.460847 4.488793 5.708102 6.128456 5.422336 46 H 3.319675 3.649365 4.728941 5.435008 5.218839 47 H 4.008405 4.724709 5.634922 5.958563 5.406880 48 H 2.672290 3.194735 3.928174 4.238164 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010018 4.969381 0.000000 35 H 2.826930 7.126643 4.785353 3.487392 0.000000 36 H 7.859425 8.783192 8.577353 5.236169 5.210872 37 H 9.129095 8.378766 9.263247 5.637363 6.806616 38 H 11.024129 9.108260 10.881012 7.021756 8.932116 39 H 9.440393 7.369246 9.486286 5.014748 8.081939 40 H 7.132125 6.466924 7.583421 2.759745 5.632369 41 H 3.363347 5.283846 4.234960 3.181684 4.520639 42 H 3.383818 7.982218 4.839171 6.933178 6.051494 43 H 2.132395 7.998779 4.107302 6.554533 4.561649 44 H 2.797584 5.158134 2.682904 3.643480 2.564174 45 H 4.097905 4.599053 3.786458 2.557940 3.027845 46 H 4.243009 7.410249 6.252579 2.657545 3.060027 47 H 4.430191 8.593116 6.840826 3.887162 2.515056 48 H 3.071197 7.888894 5.748348 3.758131 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470609 0.000000 41 H 8.223418 8.818519 10.104428 7.357863 5.461429 42 H 11.090580 12.234549 13.913012 11.588421 9.506432 43 H 9.720784 11.144204 13.114231 11.544336 9.240899 44 H 6.057815 7.089674 9.035801 8.288332 6.108122 45 H 4.862732 5.513369 7.320665 6.657504 4.598227 46 H 5.800483 6.886165 8.469141 6.398760 4.061210 47 H 5.352210 6.962536 8.868296 7.552930 5.162312 48 H 6.692202 8.111073 9.929695 8.105326 5.719433 41 42 43 44 45 41 H 0.000000 42 H 4.282531 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510913 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763451 4.409807 47 H 4.893708 6.871959 5.985337 4.911935 4.828101 48 H 3.557460 5.133457 4.547526 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768298 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): 0.2300803 0.0724468 0.0654707 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 3121.4713367912 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. ------------------------------------------------------------------------------ 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= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.84D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1719 1452. Error on total polarization charges = 0.02097 SCF Done: E(RCAM-B3LYP) = -1795.21241612 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0029 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 0.12171322D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 9.8629, EpsInf= 2.0435) Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1719 1452. 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 2 New state 5 was old state 8 New state 6 was old state 13 New state 7 was old state 17 New state 8 was old state 4 New state 9 was old state 20 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 10 New state 10 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 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 162 NMult 150 NNew 12 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 *********************************************************************** 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 -1.9007 1.0552 -1.4765 6.9062 0.7640 2 -0.0716 -0.1675 0.6710 0.4834 0.0581 3 0.1625 -0.6445 1.1580 1.7826 0.2280 4 -0.1167 -0.0349 0.0002 0.0148 0.0019 5 0.0961 0.1238 -0.3559 0.1512 0.0213 6 -0.0610 0.0680 0.2297 0.0611 0.0087 7 0.7524 -0.4834 0.2921 0.8851 0.1275 8 0.7170 -0.0806 -1.2195 2.0077 0.2936 9 0.0537 -0.1019 0.3801 0.1578 0.0233 10 -0.4157 -0.0455 0.3604 0.3048 0.0464 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3154 -0.1745 0.2445 0.1897 0.7621 2 0.0133 0.0303 -0.1207 0.0157 0.0579 3 -0.0300 0.1242 -0.2240 0.0665 0.2309 4 0.0238 0.0062 0.0010 0.0006 0.0021 5 -0.0204 -0.0267 0.0749 0.0067 0.0213 6 0.0139 -0.0118 -0.0477 0.0026 0.0082 7 -0.1629 0.1050 -0.0632 0.0416 0.1283 8 -0.1574 0.0189 0.2691 0.0975 0.2964 9 -0.0118 0.0227 -0.0837 0.0077 0.0230 10 0.0948 0.0109 -0.0824 0.0159 0.0464 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7846 5.0328 -3.7871 2 -2.0607 -0.1533 -0.2984 3 -4.9938 -1.2688 0.1583 4 -0.3436 -0.7135 -0.7839 5 0.8359 -0.0512 -0.4502 6 -0.0571 0.5157 -0.1270 7 -2.7369 -3.1813 1.7660 8 2.8130 -3.6255 1.9391 9 -1.5707 -0.3075 0.1311 10 -0.8661 1.7843 -1.4574 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0375 -4.2284 8.2708 3.5573 5.6995 -0.0392 2 -0.1074 0.8950 -3.5121 0.2577 0.0562 -1.1667 3 -1.0293 3.7193 -3.7829 0.0079 -0.5395 -2.2197 4 -0.5060 -0.2421 -1.1698 0.9173 -0.2657 1.0623 5 -0.1020 -0.8086 2.1076 -0.4510 -0.1803 0.7914 6 0.0219 -0.3629 -1.7654 0.1575 0.1986 -0.5879 7 -0.7063 2.4720 -1.6533 -1.5774 -3.0308 0.9917 8 -0.0651 0.2604 8.6293 -1.8403 -2.2198 3.6015 9 -0.0834 0.6038 -0.8961 -0.3528 -0.0440 -1.4766 10 0.1763 0.7114 -2.5935 1.1421 1.3383 -1.1978 <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 1 128.2554 34.8546 -77.3585 28.5838 89.69 2 -2.8066 47.1918 -29.1432 5.0807 89.15 3 -235.4611 336.4086 -260.4665 -53.1730 91.87 4 -4.8444 28.1755 -72.1653 -16.2781 119.20 5 -118.8361 -55.5782 8.8357 -55.1929 129.28 6 -8.6164 7.6265 -1.7217 -0.9039 91.72 7 -45.3531 119.6573 -73.0726 0.4105 89.98 8 -0.0263 11.7438 21.8238 11.1804 89.62 9 20.0577 -7.2503 -10.9413 0.6220 89.76 10 47.7322 28.7793 101.3265 59.2793 79.33 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 7775.2498 -3755.3032 -3954.2045 21.9140 2 -104.3117 -18.1596 141.5716 6.3668 3 573.9528 -578.2288 -129.6457 -44.6405 4 -28.3531 -17.6055 0.1325 -15.2754 5 -56.7966 4.4811 -113.3075 -55.2077 6 -2.4648 -24.7868 20.6322 -2.2065 7 1456.1805 -1087.5798 -364.7984 1.2674 8 -1426.2445 -206.6944 1672.2252 13.0954 9 59.6416 -22.1687 -35.2379 0.7450 10 -254.5947 57.4547 371.4625 58.1075 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5995 -0.1841 -0.3610 1.1446 0.7631 2 -0.0010 -0.0051 -0.0810 0.0870 0.0580 3 -0.0049 -0.0800 -0.2593 0.3442 0.2295 4 -0.0028 -0.0002 0.0000 0.0030 0.0020 5 -0.0020 -0.0033 -0.0266 0.0319 0.0213 6 -0.0008 -0.0008 -0.0110 0.0126 0.0084 7 -0.1226 -0.0508 -0.0185 0.1918 0.1279 8 -0.1128 -0.0015 -0.3281 0.4425 0.2950 9 -0.0006 -0.0023 -0.0318 0.0348 0.0232 10 -0.0394 -0.0005 -0.0297 0.0696 0.0464 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5156 eV 274.57 nm f=0.7640 =0.000 113 -> 114 0.68510 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04647193 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 4.9071 eV 252.66 nm f=0.0581 =0.000 109 -> 114 0.49182 113 -> 115 0.36531 113 -> 116 -0.16863 113 -> 117 0.13678 113 -> 118 -0.16625 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2213 eV 237.46 nm f=0.2280 =0.000 108 -> 115 0.10149 109 -> 114 -0.21856 110 -> 120 0.12099 112 -> 115 -0.12580 112 -> 116 -0.31130 113 -> 115 0.44250 113 -> 117 -0.13841 113 -> 118 0.19727 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2660 eV 235.44 nm f=0.0019 =0.000 109 -> 114 -0.13773 110 -> 120 -0.21739 112 -> 115 0.21646 112 -> 116 0.45457 113 -> 115 0.26273 113 -> 116 -0.12044 113 -> 118 0.14567 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7413 eV 215.95 nm f=0.0213 =0.000 103 -> 114 0.10678 103 -> 115 0.13108 105 -> 115 -0.12299 107 -> 114 0.32411 107 -> 115 0.40759 107 -> 117 -0.11658 107 -> 118 0.18409 112 -> 114 0.10116 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7982 eV 213.83 nm f=0.0087 =0.000 107 -> 115 0.10262 113 -> 118 0.26654 113 -> 119 0.22550 113 -> 122 -0.22951 113 -> 124 -0.27362 113 -> 125 0.21763 113 -> 128 -0.10084 113 -> 131 -0.18450 113 -> 137 0.10255 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8788 eV 210.90 nm f=0.1275 =0.000 104 -> 115 0.16890 106 -> 114 0.11491 108 -> 114 0.44082 109 -> 114 -0.19257 110 -> 114 0.16797 111 -> 114 0.16040 112 -> 114 -0.15350 113 -> 117 0.18143 113 -> 118 -0.16524 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9690 eV 207.71 nm f=0.2936 =0.000 108 -> 114 -0.25624 109 -> 114 -0.31260 113 -> 115 0.11158 113 -> 116 -0.13921 113 -> 117 0.37547 113 -> 118 -0.19876 113 -> 119 0.14937 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0366 eV 205.39 nm f=0.0233 =0.000 110 -> 115 0.19635 110 -> 116 0.40089 112 -> 115 -0.10599 112 -> 120 0.41523 112 -> 123 -0.13697 113 -> 116 0.10673 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2181 eV 199.39 nm f=0.0464 =0.000 113 -> 116 0.13495 113 -> 117 0.38089 113 -> 118 0.37081 113 -> 121 0.17232 113 -> 128 0.10392 113 -> 131 0.16725 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97341 -24.78358 -24.77626 -19.20349 -14.48345 Alpha occ. eigenvalues -- -14.42005 -14.41044 -14.40119 -14.38837 -10.34892 Alpha occ. eigenvalues -- -10.34561 -10.34079 -10.33583 -10.32006 -10.30638 Alpha occ. eigenvalues -- -10.30367 -10.30199 -10.30186 -10.29871 -10.29249 Alpha occ. eigenvalues -- -10.28884 -10.28477 -10.28335 -10.27889 -10.27834 Alpha occ. eigenvalues -- -10.27395 -10.27185 -10.27109 -10.26856 -10.26832 Alpha occ. eigenvalues -- -10.24351 -8.06180 -6.02552 -6.02166 -6.01896 Alpha occ. eigenvalues -- -1.32908 -1.32364 -1.17938 -1.13186 -1.07793 Alpha occ. eigenvalues -- -1.01036 -1.00092 -0.97678 -0.97620 -0.93956 Alpha occ. eigenvalues -- -0.91985 -0.90462 -0.89426 -0.87091 -0.85864 Alpha occ. eigenvalues -- -0.85085 -0.83317 -0.82234 -0.76437 -0.74902 Alpha occ. eigenvalues -- -0.73351 -0.72405 -0.71562 -0.71361 -0.69437 Alpha occ. eigenvalues -- -0.68194 -0.67630 -0.64800 -0.64638 -0.63149 Alpha occ. eigenvalues -- -0.62497 -0.62184 -0.60721 -0.60154 -0.58472 Alpha occ. eigenvalues -- -0.57395 -0.56927 -0.56191 -0.55758 -0.55293 Alpha occ. eigenvalues -- -0.54300 -0.53942 -0.53007 -0.52724 -0.52410 Alpha occ. eigenvalues -- -0.51517 -0.51357 -0.51203 -0.50637 -0.50196 Alpha occ. eigenvalues -- -0.49605 -0.48673 -0.48274 -0.47905 -0.47025 Alpha occ. eigenvalues -- -0.46145 -0.45795 -0.45451 -0.44805 -0.44449 Alpha occ. eigenvalues -- -0.43994 -0.43732 -0.43153 -0.42586 -0.41742 Alpha occ. eigenvalues -- -0.41405 -0.41213 -0.37710 -0.36757 -0.36425 Alpha occ. eigenvalues -- -0.36147 -0.35905 -0.35438 -0.33798 -0.33414 Alpha occ. eigenvalues -- -0.33170 -0.31299 -0.29458 Alpha virt. eigenvalues -- -0.03724 -0.00419 0.00414 0.01058 0.01382 Alpha virt. eigenvalues -- 0.01787 0.02228 0.02256 0.02702 0.02839 Alpha virt. eigenvalues -- 0.02943 0.03630 0.03877 0.04488 0.04531 Alpha virt. eigenvalues -- 0.04699 0.04849 0.05087 0.05675 0.05915 Alpha virt. eigenvalues -- 0.06220 0.06494 0.06577 0.06801 0.07290 Alpha virt. eigenvalues -- 0.07479 0.07567 0.07784 0.08134 0.08702 Alpha virt. eigenvalues -- 0.08883 0.09173 0.09554 0.09913 0.10146 Alpha virt. eigenvalues -- 0.10294 0.10703 0.10838 0.11264 0.11624 Alpha virt. eigenvalues -- 0.11878 0.12148 0.12450 0.12514 0.12752 Alpha virt. eigenvalues -- 0.12894 0.13141 0.13240 0.13595 0.13922 Alpha virt. eigenvalues -- 0.14226 0.14339 0.14463 0.14577 0.14647 Alpha virt. eigenvalues -- 0.14866 0.14989 0.15154 0.15516 0.15570 Alpha virt. eigenvalues -- 0.15754 0.16000 0.16212 0.16658 0.16726 Alpha virt. eigenvalues -- 0.16912 0.17071 0.17207 0.17247 0.17602 Alpha virt. eigenvalues -- 0.17969 0.18247 0.18522 0.18568 0.18714 Alpha virt. eigenvalues -- 0.18924 0.19143 0.19459 0.19728 0.20019 Alpha virt. eigenvalues -- 0.20244 0.20403 0.20626 0.20905 0.20918 Alpha virt. eigenvalues -- 0.21196 0.21596 0.21684 0.21984 0.22243 Alpha virt. eigenvalues -- 0.22647 0.22721 0.22999 0.23307 0.23475 Alpha virt. eigenvalues -- 0.23597 0.23856 0.24087 0.24362 0.24664 Alpha virt. eigenvalues -- 0.24837 0.24942 0.25338 0.25747 0.26015 Alpha virt. eigenvalues -- 0.26176 0.26345 0.26389 0.26740 0.27034 Alpha virt. eigenvalues -- 0.27483 0.27589 0.27710 0.27826 0.28224 Alpha virt. eigenvalues -- 0.28341 0.28605 0.28830 0.29165 0.29320 Alpha virt. eigenvalues -- 0.29487 0.29606 0.29921 0.30077 0.30288 Alpha virt. eigenvalues -- 0.30391 0.30658 0.30793 0.30920 0.31245 Alpha virt. eigenvalues -- 0.31388 0.31746 0.31776 0.32000 0.32325 Alpha virt. eigenvalues -- 0.32558 0.32683 0.32943 0.33165 0.33463 Alpha virt. eigenvalues -- 0.33631 0.33863 0.34201 0.34506 0.34744 Alpha virt. eigenvalues -- 0.34871 0.35313 0.35741 0.35889 0.35981 Alpha virt. eigenvalues -- 0.36753 0.36916 0.36948 0.37112 0.37565 Alpha virt. eigenvalues -- 0.37632 0.37889 0.38156 0.38699 0.38884 Alpha virt. eigenvalues -- 0.39392 0.39544 0.39711 0.40208 0.40463 Alpha virt. eigenvalues -- 0.40632 0.41528 0.41658 0.41951 0.42145 Alpha virt. eigenvalues -- 0.42753 0.42908 0.43083 0.43808 0.44171 Alpha virt. eigenvalues -- 0.44382 0.44848 0.45058 0.45096 0.45440 Alpha virt. eigenvalues -- 0.45733 0.45860 0.45932 0.46707 0.46974 Alpha virt. eigenvalues -- 0.47177 0.47453 0.48359 0.48663 0.48908 Alpha virt. eigenvalues -- 0.49170 0.49494 0.49717 0.50198 0.50474 Alpha virt. eigenvalues -- 0.50663 0.51249 0.51316 0.51542 0.51885 Alpha virt. eigenvalues -- 0.52204 0.52294 0.52900 0.53193 0.53755 Alpha virt. eigenvalues -- 0.53781 0.54048 0.54274 0.54823 0.55333 Alpha virt. eigenvalues -- 0.55476 0.55838 0.56076 0.56410 0.56767 Alpha virt. eigenvalues -- 0.57492 0.58041 0.58323 0.58584 0.58969 Alpha virt. eigenvalues -- 0.59672 0.59699 0.60252 0.60639 0.60731 Alpha virt. eigenvalues -- 0.61031 0.61420 0.62377 0.62451 0.62620 Alpha virt. eigenvalues -- 0.63081 0.63709 0.63994 0.64157 0.64215 Alpha virt. eigenvalues -- 0.64585 0.65140 0.65202 0.65699 0.66201 Alpha virt. eigenvalues -- 0.66603 0.66713 0.67166 0.67713 0.67939 Alpha virt. eigenvalues -- 0.68264 0.68405 0.68817 0.69246 0.69500 Alpha virt. eigenvalues -- 0.69839 0.70318 0.70370 0.70968 0.71156 Alpha virt. eigenvalues -- 0.71628 0.71997 0.72139 0.72199 0.72596 Alpha virt. eigenvalues -- 0.73007 0.73197 0.73753 0.74065 0.74295 Alpha virt. eigenvalues -- 0.74656 0.75207 0.75424 0.75727 0.76480 Alpha virt. eigenvalues -- 0.76635 0.77277 0.77564 0.77859 0.78214 Alpha virt. eigenvalues -- 0.78450 0.78690 0.78816 0.79057 0.79469 Alpha virt. eigenvalues -- 0.79731 0.80039 0.80444 0.80693 0.80886 Alpha virt. eigenvalues -- 0.81142 0.81439 0.82189 0.82286 0.82496 Alpha virt. eigenvalues -- 0.82650 0.83210 0.83490 0.83884 0.84132 Alpha virt. eigenvalues -- 0.84204 0.84806 0.85324 0.85498 0.86174 Alpha virt. eigenvalues -- 0.86381 0.86764 0.86973 0.87011 0.87604 Alpha virt. eigenvalues -- 0.87859 0.88127 0.88568 0.88810 0.88962 Alpha virt. eigenvalues -- 0.89710 0.89969 0.90354 0.90681 0.91362 Alpha virt. eigenvalues -- 0.91780 0.92088 0.92243 0.92589 0.92860 Alpha virt. eigenvalues -- 0.93481 0.93683 0.93913 0.94105 0.94421 Alpha virt. eigenvalues -- 0.94654 0.94835 0.94969 0.95501 0.95979 Alpha virt. eigenvalues -- 0.96275 0.96534 0.97321 0.97565 0.97836 Alpha virt. eigenvalues -- 0.98113 0.98451 0.98625 0.99329 0.99446 Alpha virt. eigenvalues -- 0.99888 1.00078 1.00425 1.00815 1.01042 Alpha virt. eigenvalues -- 1.01693 1.02061 1.02699 1.02773 1.03011 Alpha virt. eigenvalues -- 1.03589 1.04008 1.04286 1.04733 1.04909 Alpha virt. eigenvalues -- 1.05205 1.05512 1.05928 1.06469 1.07065 Alpha virt. eigenvalues -- 1.07639 1.07691 1.07981 1.08585 1.08937 Alpha virt. eigenvalues -- 1.09363 1.10050 1.10479 1.10708 1.11121 Alpha virt. eigenvalues -- 1.11362 1.12410 1.12575 1.13134 1.13516 Alpha virt. eigenvalues -- 1.14149 1.14772 1.15274 1.15393 1.16123 Alpha virt. eigenvalues -- 1.16186 1.16696 1.16973 1.17326 1.17671 Alpha virt. eigenvalues -- 1.18427 1.19564 1.20637 1.20928 1.21646 Alpha virt. eigenvalues -- 1.22125 1.22328 1.22669 1.23314 1.23710 Alpha virt. eigenvalues -- 1.24122 1.24578 1.25297 1.25410 1.25989 Alpha virt. eigenvalues -- 1.26285 1.26779 1.27644 1.28064 1.28631 Alpha virt. eigenvalues -- 1.29275 1.29833 1.30280 1.30923 1.31173 Alpha virt. eigenvalues -- 1.31952 1.32346 1.32817 1.33340 1.33867 Alpha virt. eigenvalues -- 1.35003 1.35271 1.35599 1.36421 1.36827 Alpha virt. eigenvalues -- 1.37569 1.38237 1.38884 1.39620 1.39791 Alpha virt. eigenvalues -- 1.40359 1.40928 1.41317 1.42109 1.42592 Alpha virt. eigenvalues -- 1.42851 1.44317 1.44661 1.45044 1.45660 Alpha virt. eigenvalues -- 1.46210 1.47116 1.47331 1.47959 1.48154 Alpha virt. eigenvalues -- 1.48680 1.49539 1.49736 1.49873 1.50069 Alpha virt. eigenvalues -- 1.51040 1.51542 1.51579 1.52386 1.53290 Alpha virt. eigenvalues -- 1.53785 1.54167 1.55056 1.55236 1.56167 Alpha virt. eigenvalues -- 1.56300 1.57504 1.57688 1.58014 1.58773 Alpha virt. eigenvalues -- 1.59183 1.59360 1.60418 1.61878 1.62545 Alpha virt. eigenvalues -- 1.63143 1.63368 1.63823 1.64252 1.65385 Alpha virt. eigenvalues -- 1.66349 1.66748 1.67345 1.68265 1.69666 Alpha virt. eigenvalues -- 1.70500 1.71359 1.72887 1.73358 1.73693 Alpha virt. eigenvalues -- 1.74367 1.74935 1.75574 1.77139 1.77547 Alpha virt. eigenvalues -- 1.77923 1.78800 1.79202 1.79935 1.80377 Alpha virt. eigenvalues -- 1.82210 1.83066 1.83755 1.83966 1.85598 Alpha virt. eigenvalues -- 1.85820 1.86164 1.86346 1.87833 1.88495 Alpha virt. eigenvalues -- 1.90003 1.90684 1.91437 1.92626 1.93428 Alpha virt. eigenvalues -- 1.93546 1.94312 1.95020 1.95494 1.96723 Alpha virt. eigenvalues -- 1.96793 1.97438 1.99428 2.00729 2.01973 Alpha virt. eigenvalues -- 2.02827 2.03343 2.04569 2.05765 2.06126 Alpha virt. eigenvalues -- 2.06354 2.07627 2.08320 2.08843 2.10133 Alpha virt. eigenvalues -- 2.10783 2.11087 2.12272 2.12714 2.13231 Alpha virt. eigenvalues -- 2.14471 2.15032 2.16257 2.16523 2.17161 Alpha virt. eigenvalues -- 2.17798 2.19132 2.20835 2.21592 2.22325 Alpha virt. eigenvalues -- 2.22874 2.24335 2.24663 2.25551 2.26352 Alpha virt. eigenvalues -- 2.28054 2.29736 2.31204 2.32057 2.33434 Alpha virt. eigenvalues -- 2.34188 2.35587 2.36677 2.36895 2.37689 Alpha virt. eigenvalues -- 2.39290 2.40541 2.41690 2.42776 2.43365 Alpha virt. eigenvalues -- 2.44613 2.45333 2.46533 2.47674 2.48011 Alpha virt. eigenvalues -- 2.49079 2.51367 2.51750 2.52446 2.53909 Alpha virt. eigenvalues -- 2.54508 2.55761 2.56508 2.57577 2.59232 Alpha virt. eigenvalues -- 2.59880 2.60638 2.61038 2.62101 2.62262 Alpha virt. eigenvalues -- 2.63789 2.65200 2.67042 2.67706 2.68644 Alpha virt. eigenvalues -- 2.70178 2.71490 2.72496 2.73154 2.74217 Alpha virt. eigenvalues -- 2.75236 2.76844 2.77946 2.80799 2.82173 Alpha virt. eigenvalues -- 2.83292 2.84331 2.86192 2.88691 2.89052 Alpha virt. eigenvalues -- 2.90122 2.91716 2.94673 2.94856 2.95029 Alpha virt. eigenvalues -- 2.95400 2.95722 2.96731 2.97588 2.98273 Alpha virt. eigenvalues -- 2.99395 2.99804 3.00266 3.01325 3.01748 Alpha virt. eigenvalues -- 3.02616 3.02825 3.03425 3.04175 3.04488 Alpha virt. eigenvalues -- 3.07445 3.07539 3.09550 3.09675 3.10874 Alpha virt. eigenvalues -- 3.13353 3.13896 3.15376 3.15999 3.17089 Alpha virt. eigenvalues -- 3.17442 3.18656 3.19805 3.20072 3.20777 Alpha virt. eigenvalues -- 3.21619 3.22274 3.23535 3.24493 3.24875 Alpha virt. eigenvalues -- 3.25198 3.26212 3.27676 3.29254 3.29966 Alpha virt. eigenvalues -- 3.30878 3.31918 3.33361 3.33721 3.34709 Alpha virt. eigenvalues -- 3.35659 3.36035 3.36327 3.37637 3.37954 Alpha virt. eigenvalues -- 3.39353 3.39560 3.40252 3.41471 3.42144 Alpha virt. eigenvalues -- 3.42531 3.43014 3.43405 3.44668 3.46131 Alpha virt. eigenvalues -- 3.46252 3.46585 3.47154 3.47825 3.48043 Alpha virt. eigenvalues -- 3.48789 3.49120 3.49924 3.50592 3.50944 Alpha virt. eigenvalues -- 3.51324 3.51957 3.52418 3.53453 3.54201 Alpha virt. eigenvalues -- 3.54368 3.54664 3.55398 3.55805 3.56280 Alpha virt. eigenvalues -- 3.57087 3.58323 3.58805 3.59279 3.60208 Alpha virt. eigenvalues -- 3.60526 3.61535 3.62501 3.62883 3.63864 Alpha virt. eigenvalues -- 3.64407 3.64850 3.65722 3.65962 3.66299 Alpha virt. eigenvalues -- 3.67357 3.67530 3.67737 3.68563 3.68843 Alpha virt. eigenvalues -- 3.69897 3.70122 3.70811 3.71500 3.72132 Alpha virt. eigenvalues -- 3.72299 3.72640 3.73153 3.74013 3.74430 Alpha virt. eigenvalues -- 3.75234 3.75774 3.76267 3.76602 3.77430 Alpha virt. eigenvalues -- 3.78328 3.78538 3.78902 3.79183 3.80811 Alpha virt. eigenvalues -- 3.80990 3.82316 3.83421 3.83881 3.84756 Alpha virt. eigenvalues -- 3.84765 3.85438 3.85814 3.86655 3.87693 Alpha virt. eigenvalues -- 3.88627 3.89986 3.90677 3.90782 3.92063 Alpha virt. eigenvalues -- 3.92883 3.93874 3.94469 3.94823 3.95276 Alpha virt. eigenvalues -- 3.96184 3.96620 3.98042 3.98982 3.99430 Alpha virt. eigenvalues -- 4.00112 4.01676 4.04176 4.04644 4.04834 Alpha virt. eigenvalues -- 4.07232 4.08159 4.08270 4.09128 4.10642 Alpha virt. eigenvalues -- 4.11845 4.12597 4.13735 4.13798 4.14277 Alpha virt. eigenvalues -- 4.14843 4.15403 4.16332 4.17480 4.18820 Alpha virt. eigenvalues -- 4.19925 4.20326 4.22573 4.23582 4.23954 Alpha virt. eigenvalues -- 4.25582 4.27093 4.27227 4.28813 4.30396 Alpha virt. eigenvalues -- 4.32399 4.32793 4.36556 4.38923 4.40159 Alpha virt. eigenvalues -- 4.43816 4.46943 4.49149 4.51472 4.58145 Alpha virt. eigenvalues -- 4.58774 4.59633 4.61853 4.64255 4.66519 Alpha virt. eigenvalues -- 4.71420 4.75608 4.76577 4.82322 4.87029 Alpha virt. eigenvalues -- 4.88501 4.89325 4.89706 4.91650 4.93559 Alpha virt. eigenvalues -- 4.97104 5.03312 5.06340 5.08955 5.10892 Alpha virt. eigenvalues -- 5.12591 5.13505 5.15098 5.17224 5.18194 Alpha virt. eigenvalues -- 5.19088 5.20084 5.22117 5.24397 5.26032 Alpha virt. eigenvalues -- 5.28529 5.30235 5.33664 5.36405 5.37563 Alpha virt. eigenvalues -- 5.39276 5.42581 5.44235 5.48745 5.54536 Alpha virt. eigenvalues -- 5.60171 5.61507 5.67808 5.70861 5.76478 Alpha virt. eigenvalues -- 5.83042 5.87757 6.02932 6.04046 6.43241 Alpha virt. eigenvalues -- 6.50925 6.58165 6.69838 6.84989 6.91610 Alpha virt. eigenvalues -- 7.07655 7.20687 7.24815 7.36500 7.59909 Alpha virt. eigenvalues -- 8.24460 8.34046 8.34646 8.35492 8.37561 Alpha virt. eigenvalues -- 8.38442 8.43127 8.43850 8.44253 8.45781 Alpha virt. eigenvalues -- 8.48301 8.49431 8.50435 8.51421 8.51791 Alpha virt. eigenvalues -- 8.54799 8.57370 8.57502 8.58308 8.59313 Alpha virt. eigenvalues -- 8.60310 8.60994 8.61829 8.63363 8.63660 Alpha virt. eigenvalues -- 8.64866 8.66150 8.66871 8.67995 8.70335 Alpha virt. eigenvalues -- 8.74181 8.74879 8.75459 8.77313 8.77627 Alpha virt. eigenvalues -- 8.78957 8.79097 8.81949 8.83595 8.84506 Alpha virt. eigenvalues -- 8.84852 8.86339 8.86974 8.89361 8.91872 Alpha virt. eigenvalues -- 8.92254 8.94187 8.95832 8.98214 8.98949 Alpha virt. eigenvalues -- 9.02577 9.05959 9.15408 9.22595 9.26970 Alpha virt. eigenvalues -- 9.28954 9.32790 9.35823 9.58272 9.66095 Alpha virt. eigenvalues -- 9.83338 9.88136 17.42219 17.81408 17.92929 Alpha virt. eigenvalues -- 23.77222 23.79702 23.92966 23.98157 24.05451 Alpha virt. eigenvalues -- 24.08159 24.09612 24.09831 24.11108 24.13152 Alpha virt. eigenvalues -- 24.14190 24.14835 24.16500 24.17622 24.21375 Alpha virt. eigenvalues -- 24.23538 24.25005 24.26377 24.27620 24.31727 Alpha virt. eigenvalues -- 24.32841 24.36676 35.67196 35.68622 35.79420 Alpha virt. eigenvalues -- 35.81260 35.93820 50.23352 66.90921 66.95133 Alpha virt. eigenvalues -- 189.39884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.164191 -0.006217 0.000007 0.018187 -0.010530 -0.004913 2 F -0.006217 9.296291 0.000172 -0.004080 -0.000773 -0.001972 3 F 0.000007 0.000172 9.358999 0.003038 0.000672 0.000090 4 O 0.018187 -0.004080 0.003038 8.440302 0.041007 -0.037828 5 N -0.010530 -0.000773 0.000672 0.041007 6.704946 -0.234573 6 N -0.004913 -0.001972 0.000090 -0.037828 -0.234573 7.493690 7 N 0.000304 -0.000152 0.000859 -0.005037 0.018393 -0.021626 8 N -0.194363 -0.000071 -0.000024 0.025886 -0.006828 0.005766 9 N 0.000037 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004299 -0.002405 0.000966 0.014974 -0.013962 0.285246 11 C -0.008957 -0.007716 -0.010623 -0.023000 0.348977 -0.140270 12 C 0.147320 -0.074815 -0.000512 -0.026779 -0.289136 -0.090725 13 C 0.079180 -0.125017 -0.035012 0.156508 -0.127922 -0.006920 14 C 0.128440 -0.027869 0.003417 -0.080606 0.011440 -0.028683 15 C -0.085053 -0.030265 -0.003774 0.106402 -0.004996 -0.001230 16 C -0.981093 0.026277 0.000080 -0.012290 0.015485 0.001702 17 C -2.690774 -0.002313 -0.000004 -0.055667 0.006755 0.022082 18 C 2.273902 0.005644 0.000015 -0.015103 0.000640 -0.019028 19 C -0.012490 -0.000000 -0.000000 -0.000188 -0.000184 0.000273 20 C 0.261849 -0.000050 -0.000002 0.009712 0.000657 0.000192 21 C -0.194820 -0.000017 -0.000000 0.000652 0.000234 0.002165 22 C -0.029083 -0.000002 -0.000000 0.002383 -0.000223 0.000550 23 C -0.025094 -0.000001 0.000000 0.001159 -0.000713 0.000686 24 C -0.046468 -0.000003 0.000002 -0.005636 0.000892 -0.001105 25 C 0.282521 0.000083 -0.000001 0.022478 -0.001956 -0.008551 26 C -0.028606 0.006706 -0.062170 -0.076915 0.021729 0.098108 27 C 0.036799 0.031324 -0.021027 -0.052416 0.129400 0.031437 28 C 0.017705 -0.000924 0.250638 0.065257 0.036970 -0.011649 29 C -0.004973 0.084361 -0.164183 0.026378 0.025700 0.009843 30 C -0.025615 0.037144 0.028368 -0.011240 0.029913 -0.013489 31 C -0.090143 0.125155 0.020008 -0.048458 0.086909 -0.006535 32 H 0.000312 -0.000064 -0.000018 0.001090 0.012642 -0.037033 33 H -0.000414 0.003617 -0.001026 -0.001505 -0.051945 0.004964 34 H 0.004131 -0.002235 0.000652 0.072893 -0.075674 0.108774 35 H -0.146230 0.020028 0.000169 -0.012336 -0.002970 -0.006923 36 H -0.187614 -0.000044 -0.000000 -0.000045 -0.000570 0.000573 37 H 0.011222 0.000004 0.000000 -0.000223 0.000164 -0.000214 38 H 0.000223 -0.000000 -0.000000 0.000029 0.000007 0.000011 39 H -0.000136 0.000000 -0.000000 -0.000247 -0.000081 0.000406 40 H 0.005415 0.000050 -0.000012 0.001162 0.003689 -0.008682 41 H -0.000545 -0.001417 -0.021423 -0.004652 0.010620 -0.013805 42 H 0.000014 -0.001381 -0.011843 -0.000408 -0.000009 -0.000158 43 H 0.000858 -0.021887 -0.001578 0.000149 -0.001438 0.000159 44 H 0.001003 0.001827 -0.000103 0.006795 0.022070 -0.020273 45 H -0.062202 -0.003455 0.000032 -0.006782 -0.100520 0.047181 46 H -0.005546 -0.001214 0.000760 -0.020069 -0.002348 0.001735 47 H 0.008730 0.000336 -0.000207 -0.000819 -0.000477 0.000347 48 H 0.005442 0.003082 -0.001185 0.005287 0.001570 -0.001600 7 8 9 10 11 12 1 S 0.000304 -0.194363 0.000037 0.004299 -0.008957 0.147320 2 F -0.000152 -0.000071 0.000000 -0.002405 -0.007716 -0.074815 3 F 0.000859 -0.000024 0.000000 0.000966 -0.010623 -0.000512 4 O -0.005037 0.025886 0.000000 0.014974 -0.023000 -0.026779 5 N 0.018393 -0.006828 0.000000 -0.013962 0.348977 -0.289136 6 N -0.021626 0.005766 -0.000000 0.285246 -0.140270 -0.090725 7 N 6.999424 -0.000215 0.000000 0.288884 0.136520 0.060226 8 N -0.000215 7.070495 0.000015 0.001632 0.003062 0.157505 9 N 0.000000 0.000015 6.924661 -0.000000 0.000000 -0.000001 10 C 0.288884 0.001632 -0.000000 4.974415 -0.214659 -0.033571 11 C 0.136520 0.003062 0.000000 -0.214659 5.983834 -0.881893 12 C 0.060226 0.157505 -0.000001 -0.033571 -0.881893 11.305846 13 C 0.009332 -0.003297 -0.000007 -0.016055 0.165496 -1.675420 14 C 0.009872 -0.242267 0.000015 -0.021197 -0.045189 0.526525 15 C 0.001272 0.090146 -0.000000 0.003099 -0.022273 -0.115265 16 C 0.004063 0.495912 -0.000106 -0.012899 0.013395 0.088452 17 C -0.000564 0.126432 -0.000059 -0.003786 0.011327 -0.076572 18 C 0.001112 -0.235083 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-0.032304 -0.030444 -0.000236 35 H -0.000251 -0.000002 0.000030 -0.002684 -0.001358 -0.000232 36 H -0.034997 0.001704 -0.000219 -0.001086 0.000069 0.000000 37 H 0.677227 -0.012581 0.001706 -0.002184 0.000006 -0.000000 38 H -0.012581 0.612423 -0.000848 0.001820 -0.000001 0.000000 39 H 0.001706 -0.000848 0.606842 -0.013617 -0.000034 -0.000000 40 H -0.002184 0.001820 -0.013617 0.693652 0.001488 0.000006 41 H 0.000006 -0.000001 -0.000034 0.001488 0.652088 0.001934 42 H -0.000000 0.000000 -0.000000 0.000006 0.001934 0.633596 43 H -0.000000 0.000000 -0.000000 0.000000 0.001352 0.004637 44 H 0.000287 -0.000011 -0.000005 0.000914 0.001197 -0.000088 45 H 0.000768 -0.000164 0.000061 -0.004971 -0.005475 -0.000236 46 H 0.000472 -0.000043 0.000288 -0.007110 -0.002349 -0.000162 47 H -0.000507 0.000040 -0.000061 0.002000 0.000083 0.000072 48 H 0.000009 0.000000 -0.000023 0.001013 -0.000112 -0.000397 43 44 45 46 47 48 1 S 0.000858 0.001003 -0.062202 -0.005546 0.008730 0.005442 2 F -0.021887 0.001827 -0.003455 -0.001214 0.000336 0.003082 3 F -0.001578 -0.000103 0.000032 0.000760 -0.000207 -0.001185 4 O 0.000149 0.006795 -0.006782 -0.020069 -0.000819 0.005287 5 N -0.001438 0.022070 -0.100520 -0.002348 -0.000477 0.001570 6 N 0.000159 -0.020273 0.047181 0.001735 0.000347 -0.001600 7 N 0.000137 -0.005650 0.004261 -0.000081 0.000071 0.000163 8 N -0.000084 0.014261 -0.036598 -0.009642 0.006925 0.004637 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000140 0.004282 -0.028990 -0.001443 0.000341 0.000932 11 C 0.000788 0.044357 0.014707 0.004732 -0.001282 -0.006478 12 C 0.004491 0.388586 0.238555 -0.004791 -0.024378 0.009908 13 C 0.008548 -0.114936 -0.033266 -0.005661 -0.013196 0.009287 14 C -0.002672 0.022974 0.051745 0.029965 -0.066832 -0.115128 15 C 0.004207 0.004548 -0.071582 0.290278 0.514422 0.477278 16 C -0.003014 -0.013442 0.170807 0.024846 0.004656 -0.060851 17 C 0.000027 -0.012326 0.061064 -0.006905 0.011196 -0.009868 18 C -0.000598 0.010458 -0.088792 -0.015672 -0.032026 0.002050 19 C 0.000000 0.000052 0.001407 0.000140 -0.000050 -0.000009 20 C -0.000011 -0.000434 0.002188 -0.002651 -0.002866 0.002096 21 C -0.000011 -0.000499 -0.000592 0.002098 -0.002545 0.000003 22 C -0.000000 -0.000102 -0.001408 0.000414 -0.000267 0.000069 23 C 0.000001 0.000016 0.003660 0.000881 -0.000286 -0.000105 24 C 0.000005 0.000395 0.005594 0.000433 0.001567 -0.001134 25 C 0.000016 0.001397 -0.011143 0.007105 0.001781 -0.001548 26 C -0.003762 0.004363 -0.042139 0.031209 0.012831 0.013850 27 C 0.008407 -0.005124 0.011798 0.015289 -0.007080 0.026316 28 C -0.013364 -0.002673 0.003381 -0.006009 -0.007614 -0.002571 29 C -0.089724 0.009459 -0.001164 -0.001800 0.001453 0.008865 30 C 0.390255 0.027699 -0.006285 0.002376 0.002598 0.007522 31 C -0.011043 0.012377 -0.023143 -0.004526 0.008599 0.042167 32 H -0.000033 0.001518 -0.004245 -0.000118 0.000018 0.000032 33 H -0.000138 -0.022663 0.017360 0.000181 -0.000228 -0.000455 34 H 0.000152 -0.011269 0.032295 0.010040 0.001598 -0.005845 35 H -0.006348 -0.024973 0.022003 0.009292 -0.035629 -0.023314 36 H -0.000002 -0.000935 -0.001406 -0.000870 0.001651 -0.000411 37 H -0.000000 0.000287 0.000768 0.000472 -0.000507 0.000009 38 H 0.000000 -0.000011 -0.000164 -0.000043 0.000040 0.000000 39 H -0.000000 -0.000005 0.000061 0.000288 -0.000061 -0.000023 40 H 0.000000 0.000914 -0.004971 -0.007110 0.002000 0.001013 41 H 0.001352 0.001197 -0.005475 -0.002349 0.000083 -0.000112 42 H 0.004637 -0.000088 -0.000236 -0.000162 0.000072 -0.000397 43 H 0.659046 -0.002572 0.000703 0.000297 0.000202 -0.001260 44 H -0.002572 0.707680 -0.108532 -0.002734 0.001042 0.003376 45 H 0.000703 -0.108532 0.799771 0.009404 -0.005252 -0.006290 46 H 0.000297 -0.002734 0.009404 0.644304 -0.024755 -0.035255 47 H 0.000202 0.001042 -0.005252 -0.024755 0.585097 -0.003528 48 H -0.001260 0.003376 -0.006290 -0.035255 -0.003528 0.604955 Mulliken charges: 1 1 S -0.610212 2 F -0.325744 3 F -0.334216 4 O -0.519398 5 N 0.396348 6 N -0.398195 7 N -0.447694 8 N -0.152853 9 N -0.281759 10 C 0.301960 11 C 0.232701 12 C -0.327409 13 C -0.233502 14 C -0.107453 15 C -0.351503 16 C 1.024717 17 C 0.601200 18 C -0.258408 19 C -0.667498 20 C 0.569759 21 C -0.116503 22 C -0.223744 23 C 0.873872 24 C -0.369790 25 C -0.000864 26 C 0.302187 27 C -0.190951 28 C 0.015521 29 C 0.071486 30 C -0.218163 31 C 0.286547 32 H 0.025848 33 H 0.047062 34 H 0.498164 35 H 0.098123 36 H 0.034492 37 H 0.025042 38 H 0.069635 39 H 0.083323 40 H -0.014733 41 H 0.046936 42 H 0.073221 43 H 0.075242 44 H 0.056412 45 H 0.155895 46 H 0.075216 47 H 0.062227 48 H 0.047457 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.610212 2 F -0.325744 3 F -0.334216 4 O -0.021233 5 N 0.396348 6 N -0.398195 7 N -0.447694 8 N -0.152853 9 N -0.281759 10 C 0.327807 11 C 0.279763 12 C -0.115102 13 C -0.233502 14 C -0.009330 15 C -0.166603 16 C 1.024717 17 C 0.635693 18 C -0.258408 19 C -0.667498 20 C 0.569759 21 C -0.091460 22 C -0.154109 23 C 0.873872 24 C -0.286467 25 C -0.015597 26 C 0.302187 27 C -0.144016 28 C 0.015521 29 C 0.144706 30 C -0.142920 31 C 0.286547 Electronic spatial extent (au): = 99916.9830 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9537 Y= 0.7968 Z= -3.1251 Tot= 12.3811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.0866 YY= -197.5086 ZZ= -238.3295 XY= -97.3257 XZ= -89.3750 YZ= -5.6633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8883 YY= 16.4663 ZZ= -24.3546 XY= -97.3257 XZ= -89.3750 YZ= -5.6633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.4893 YYY= -5171.9740 ZZZ= -4003.1692 XYY= -1007.2000 XXY= -1719.6332 XXZ= -1238.4011 XZZ= -1005.2285 YZZ= -1585.7794 YYZ= -1211.3156 XYZ= -554.8359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4228.5340 YYYY= -95145.2469 ZZZZ= -60518.6601 XXXY= -2312.1575 XXXZ= -2933.3116 YYYX= -11814.8330 YYYZ= -27536.1232 ZZZX= -12580.7367 ZZZY= -24433.9553 XXYY= -16552.3095 XXZZ= -11166.8582 YYZZ= -22011.0531 XXYZ= -8609.2979 YYXZ= -4923.3034 ZZXY= -5421.9842 N-N= 3.121471336791D+03 E-N=-1.045112006962D+04 KE= 1.790005419015D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\14-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S ,0,-2.977366,7.926594,6.672197\F,0,-1.993578,10.817243,2.821829\F,0,2. 36354,9.382183,-0.058462\O,0,1.08503,8.419794,4.465498\N,0,1.126389,11 .195087,5.090717\N,0,2.138369,10.916537,5.943557\N,0,2.709313,12.61413 3,4.570788\N,0,-0.49144,7.381726,6.489785\N,0,3.767688,4.25463,11.9922 71\C,0,3.059555,11.7907,5.592822\C,0,1.488257,12.206433,4.283105\C,0,- 0.102292,10.427909,5.114148\C,0,-0.055354,9.191509,4.177612\C,0,-1.350 36,8.337798,4.372576\C,0,-1.366096,7.115843,3.443472\C,0,-1.476985,7.8 78973,5.802319\C,0,-2.193307,7.229894,8.0336\C,0,-0.873913,7.013866,7. 765438\C,0,2.984735,4.723062,11.280291\C,0,0.121514,6.431386,8.682719\ C,0,-0.114399,6.372634,10.060454\C,0,0.817954,5.811169,10.914695\C,0,2 .013824,5.303019,10.398436\C,0,2.264749,5.363701,9.025165\C,0,1.323233 ,5.924337,8.17895\C,0,0.067496,9.650293,2.727966\C,0,1.176736,9.297965 ,1.963412\C,0,1.279854,9.738289,0.655711\C,0,0.315432,10.527906,0.0565 47\C,0,-0.796426,10.886763,0.807891\C,0,-0.89678,10.445716,2.113909\H, 0,4.015558,11.841461,6.094865\H,0,0.838744,12.610024,3.519904\H,0,0.91 9197,7.979472,5.321642\H,0,-2.207798,8.972046,4.139017\H,0,-2.743523,7 .004421,8.934289\H,0,-1.027618,6.783553,10.475238\H,0,0.628506,5.77165 6,11.980929\H,0,3.192414,4.969872,8.626561\H,0,1.512497,5.966265,7.113 62\H,0,1.953118,8.681992,2.395794\H,0,0.435095,10.851228,-0.970227\H,0 ,-1.586105,11.502914,0.395109\H,0,-0.929104,11.081864,4.838014\H,0,-0. 242576,10.104486,6.14484\H,0,-0.482458,6.499392,3.61657\H,0,-2.25573,6 .510058,3.62733\H,0,-1.374948,7.425213,2.397049\\Version=ES64L-G16RevA .03\HF=-1795.2124161\RMSD=3.262e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 1 days 9 hours 59 minutes 18.2 seconds. Elapsed time: 0 days 8 hours 30 minutes 29.4 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 14 04:10:38 2024.