Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_opt_n-hexane_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-3179.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 3181. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-h exane) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=142,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------------------------------------- Isavuconazole_GALJUC_2113413_opt_n-hexane_UV -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97615 7.97092 6.69451 F -2.02306 10.80802 2.78311 F 2.36235 9.38377 -0.10723 O 1.10529 8.43647 4.43945 N 1.12412 11.22561 5.09323 N 2.1248 10.94702 5.97328 N 2.72056 12.65894 4.60412 N -0.48481 7.37087 6.50084 N 3.75564 4.18039 12.02138 C 3.05165 11.83151 5.63628 C 1.50361 12.24508 4.28927 C -0.10291 10.44972 5.09661 C -0.04667 9.20109 4.15745 C -1.34375 8.32952 4.3691 C -1.35623 7.09481 3.44393 C -1.46439 7.88303 5.80723 C -2.18853 7.26878 8.06268 C -0.86631 7.02167 7.78683 C 2.97635 4.66559 11.3061 C 0.12261 6.42624 8.70337 C -0.11769 6.35036 10.08681 C 0.81088 5.77318 10.94167 C 2.01463 5.26117 10.42684 C 2.26966 5.34002 9.04778 C 1.33201 5.91657 8.20049 C 0.06292 9.65386 2.69806 C 1.17838 9.30611 1.92795 C 1.27439 9.73626 0.61028 C 0.29473 10.51331 0.00517 C -0.8225 10.86861 0.76016 C -0.91539 10.43731 2.07607 H 3.99729 11.88635 6.1578 H 0.87031 12.64711 3.51138 H 0.96753 8.02541 5.31442 H -2.20837 8.95507 4.13322 H -2.73907 7.06135 8.96802 H -1.03047 6.76161 10.5045 H 0.61658 5.72276 12.00733 H 3.19842 4.9473 8.64873 H 1.52787 5.97 7.13631 H 1.96444 8.70485 2.36465 H 0.40738 10.82913 -1.02545 H -1.62048 11.47275 0.34356 H -0.93045 11.09982 4.809 H -0.2552 10.12569 6.12653 H -0.46731 6.48453 3.61626 H -2.24267 6.48441 3.63597 H -1.37133 7.39906 2.3949 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.970915 6.694515 2 9 0 -2.023059 10.808019 2.783108 3 9 0 2.362350 9.383767 -0.107227 4 8 0 1.105287 8.436467 4.439448 5 7 0 1.124118 11.225612 5.093231 6 7 0 2.124801 10.947024 5.973275 7 7 0 2.720558 12.658941 4.604116 8 7 0 -0.484814 7.370869 6.500835 9 7 0 3.755641 4.180395 12.021378 10 6 0 3.051650 11.831508 5.636276 11 6 0 1.503606 12.245079 4.289270 12 6 0 -0.102913 10.449723 5.096615 13 6 0 -0.046671 9.201087 4.157455 14 6 0 -1.343754 8.329524 4.369103 15 6 0 -1.356234 7.094813 3.443929 16 6 0 -1.464390 7.883031 5.807229 17 6 0 -2.188525 7.268780 8.062680 18 6 0 -0.866313 7.021671 7.786831 19 6 0 2.976345 4.665585 11.306100 20 6 0 0.122610 6.426236 8.703372 21 6 0 -0.117685 6.350358 10.086815 22 6 0 0.810883 5.773181 10.941666 23 6 0 2.014627 5.261169 10.426842 24 6 0 2.269656 5.340022 9.047778 25 6 0 1.332006 5.916573 8.200488 26 6 0 0.062923 9.653864 2.698059 27 6 0 1.178378 9.306112 1.927951 28 6 0 1.274392 9.736259 0.610276 29 6 0 0.294731 10.513311 0.005174 30 6 0 -0.822504 10.868610 0.760155 31 6 0 -0.915386 10.437308 2.076070 32 1 0 3.997292 11.886350 6.157804 33 1 0 0.870313 12.647112 3.511382 34 1 0 0.967531 8.025412 5.314417 35 1 0 -2.208371 8.955070 4.133222 36 1 0 -2.739068 7.061353 8.968021 37 1 0 -1.030471 6.761606 10.504500 38 1 0 0.616584 5.722760 12.007330 39 1 0 3.198416 4.947300 8.648726 40 1 0 1.527867 5.969999 7.136314 41 1 0 1.964442 8.704846 2.364647 42 1 0 0.407383 10.829129 -1.025454 43 1 0 -1.620484 11.472748 0.343564 44 1 0 -0.930447 11.099825 4.809002 45 1 0 -0.255203 10.125693 6.126533 46 1 0 -0.467310 6.484526 3.616262 47 1 0 -2.242673 6.484408 3.635974 48 1 0 -1.371329 7.399064 2.394902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925104 0.000000 3 F 8.761246 5.441906 0.000000 4 O 4.686170 4.260783 4.811428 0.000000 5 N 5.474428 3.926293 5.654235 2.864807 0.000000 6 N 5.949547 5.234618 6.282731 3.113668 1.361417 7 N 7.668105 5.407762 5.749072 4.523881 2.200520 8 N 2.569888 5.291662 7.471585 2.813048 4.407840 9 N 9.384057 12.753996 13.270998 9.089785 10.225420 10 C 7.235912 5.911072 6.281274 4.092313 2.092221 11 C 6.642431 4.095245 5.315424 3.832328 1.352656 12 C 4.117434 3.027813 5.856087 2.438199 1.451765 13 C 4.065937 2.894334 4.901456 1.411089 2.518953 14 C 2.863714 3.019896 5.906282 2.452384 3.873252 15 C 3.736040 3.830044 5.628311 2.974925 5.092725 16 C 1.755112 4.244169 7.202565 2.963167 4.287542 17 C 1.727780 6.358260 9.588066 5.033935 5.953801 18 C 2.558443 6.380575 8.849854 4.134468 5.374981 19 C 8.223389 11.634643 12.365366 8.054273 9.223039 20 C 4.002981 7.671600 9.559816 4.815364 6.088526 21 C 4.722788 8.766147 10.921110 6.143311 7.088445 22 C 6.099996 9.997144 11.726953 7.032681 8.001957 23 C 6.795649 10.271179 11.317391 6.838004 8.050776 24 C 6.322810 9.358017 10.008725 5.672780 7.182678 25 C 5.004846 8.033101 9.060970 4.532846 6.155011 26 C 5.295275 2.385504 3.637299 2.366646 3.055057 27 C 6.462429 3.638161 2.355795 2.658805 3.702219 28 C 7.628991 4.091827 1.350079 4.047297 4.726271 29 C 7.868273 3.629865 2.358718 4.963171 5.204189 30 C 6.946327 2.353156 3.619448 4.813408 4.763647 31 C 5.626711 1.365382 4.076799 3.697572 3.726159 32 H 8.015459 6.985413 6.941655 4.818520 3.134489 33 H 6.840646 3.504889 5.096070 4.318107 2.141804 34 H 4.178548 4.805627 5.760631 0.976480 3.211654 35 H 2.849257 2.300124 6.249534 3.367945 4.145173 36 H 2.460150 7.266590 10.666686 6.097375 6.875991 37 H 4.445681 8.773744 11.445336 6.644658 7.338354 38 H 6.796171 10.858814 12.775491 8.054556 8.851200 39 H 7.147479 9.798842 9.851292 5.854357 7.507427 40 H 4.948234 7.413900 8.051029 3.679011 5.653200 41 H 6.610284 4.527539 2.594114 2.261631 3.808619 42 H 8.900315 4.518035 2.598867 6.006418 6.173266 43 H 7.378024 2.560333 4.519958 5.781444 5.491198 44 H 4.186901 2.320172 6.160899 3.372575 2.077943 45 H 3.516991 3.843094 6.801603 2.747849 2.044520 46 H 4.240197 4.669806 5.502449 2.638327 5.214593 47 H 3.478845 4.412394 6.604852 3.957896 5.994822 48 H 4.624839 3.492339 4.913253 3.374907 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271604 0.000000 8 N 4.458396 6.468049 0.000000 9 N 9.220979 11.312511 7.657479 0.000000 10 C 1.324737 1.363679 5.757720 9.990228 0.000000 11 C 2.215108 1.323398 5.709882 11.397205 2.093300 12 C 2.445108 3.618727 3.405440 10.106694 3.485948 13 C 3.325776 4.451271 3.005511 10.075029 4.324999 14 C 4.632013 5.942871 2.490197 10.088430 5.761006 15 C 5.775355 6.994697 3.190651 10.401814 6.831699 16 C 4.722067 6.463017 1.304978 8.920420 6.001193 17 C 6.041513 8.069362 2.313528 7.780907 7.359712 18 C 5.257770 7.400955 1.386098 6.882347 6.565809 19 C 8.283757 10.434355 6.510665 1.163759 9.137999 20 C 5.647984 7.899357 2.472340 5.408501 6.870467 21 C 6.563482 8.826881 3.746395 4.842926 7.739185 22 C 7.292458 9.551183 4.894121 3.517719 8.358919 23 C 7.223250 9.440843 5.109948 2.596487 8.197213 24 C 6.396251 8.574148 4.265954 3.520679 7.374907 25 C 5.558277 7.766691 2.881776 4.846393 6.672242 26 C 4.080520 4.441460 4.469137 11.424505 4.723107 27 C 4.466873 4.558688 5.236663 11.610018 4.861939 28 C 5.563354 5.155989 6.586999 12.932033 5.727948 29 C 6.257435 5.624823 7.257840 14.016878 6.406837 30 C 5.989105 5.525813 6.730797 13.874681 6.301809 31 C 4.968979 4.954469 5.400647 12.644232 5.509649 32 H 2.102999 2.154273 6.371539 9.686157 1.081313 33 H 3.244219 2.148863 6.213851 12.346273 3.152557 34 H 3.210792 5.004720 1.986283 8.218336 4.351266 35 H 5.111757 6.183425 3.329554 10.981346 6.180687 36 H 6.908268 8.954562 3.356258 7.733314 8.208978 37 H 6.928598 9.146765 4.086352 5.645391 8.128175 38 H 8.122652 10.360738 5.852421 3.497537 9.156237 39 H 6.656379 8.721045 4.904417 3.503345 7.515897 40 H 5.145850 7.250964 2.533210 5.659462 6.239336 41 H 4.251502 4.606713 4.988627 10.813487 4.654202 42 H 7.207332 6.355395 8.330702 15.021196 7.237096 43 H 6.782123 6.197096 7.485128 14.780138 7.068971 44 H 3.273136 3.975256 4.118981 11.038854 4.132413 45 H 2.522398 4.194073 2.789602 9.283460 3.753057 46 H 5.673486 7.018672 3.017726 9.684436 6.712209 47 H 6.667289 7.980966 3.476106 10.564244 7.786048 48 H 6.133164 7.020717 4.200642 11.371662 7.050944 11 12 13 14 15 11 C 0.000000 12 C 2.540868 0.000000 13 C 3.418570 1.563418 0.000000 14 C 4.842045 2.562070 1.576972 0.000000 15 C 5.951347 3.944313 2.580788 1.542924 0.000000 16 C 5.490051 2.991070 2.543414 1.510667 2.493626 17 C 7.254930 4.823455 4.855114 3.934632 4.696364 18 C 6.718143 4.423978 4.312080 3.690433 4.371061 19 C 10.433293 9.027502 8.989579 8.955983 9.299792 20 C 7.433060 5.408142 5.328585 4.955665 5.504154 21 C 8.425429 6.458104 6.579438 6.173538 6.798246 22 C 9.306971 7.541199 7.649278 7.374004 7.915754 23 C 9.311602 7.734106 7.686164 7.575601 7.967812 24 C 8.420810 6.881120 6.647440 6.624489 6.901412 25 C 7.441577 5.678245 5.388404 5.259423 5.589252 26 C 3.364805 2.532581 1.531945 2.554409 3.019780 27 C 3.784062 3.604162 2.546068 3.643363 3.689484 28 C 4.458892 4.746919 3.822839 4.791907 4.682630 29 C 4.776388 5.107341 4.368057 5.147566 5.122192 30 C 4.445234 4.415672 3.863185 4.443328 4.661443 31 C 3.744037 3.127932 2.571978 3.143923 3.638359 32 H 3.136650 4.472326 5.250302 6.661624 7.680116 33 H 1.080648 2.879002 3.623998 4.927407 5.982482 34 H 4.375373 2.659055 1.936331 2.515580 3.124840 35 H 4.962588 2.755915 2.175789 1.092937 2.159124 36 H 8.170802 5.780843 5.913460 4.970433 5.694642 37 H 8.667128 6.611187 6.870510 6.340316 7.075932 38 H 10.143762 8.403561 8.611574 8.305459 8.894177 39 H 8.668034 7.334366 6.985471 7.098304 7.242000 40 H 6.890782 5.185339 4.668265 4.633683 4.818397 41 H 4.055834 3.844763 2.739524 3.886241 3.844990 42 H 5.608289 6.155004 5.451535 6.198044 6.085297 43 H 5.091663 5.093240 4.709893 5.114822 5.371071 44 H 2.739770 1.090947 2.193349 2.835296 4.252627 45 H 3.310701 1.090376 2.185326 2.738563 4.194624 46 H 6.125473 4.248178 2.801701 2.176911 1.091941 47 H 6.902661 4.736641 3.531956 2.179446 1.093275 48 H 5.944556 4.267863 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373099 0.000000 19 C 7.765930 6.631160 5.718603 0.000000 20 C 3.609496 2.541990 1.473960 4.244748 0.000000 21 C 4.741050 3.037927 2.510186 3.728021 1.406205 22 C 5.999231 4.418351 3.784798 2.459432 2.431082 23 C 6.349688 5.223624 4.285889 1.432730 2.812020 24 C 5.559780 4.956400 3.775213 2.460547 2.430696 25 C 4.173066 3.773804 2.494987 3.730100 1.405449 26 C 3.890433 6.287830 5.804095 10.366741 6.817986 27 C 4.904914 7.288461 6.612557 10.616819 7.437383 28 C 6.159846 8.580127 7.965836 11.958638 8.819357 29 C 6.608837 9.034210 8.607773 13.003764 9.612099 30 C 5.899039 8.255402 8.010932 12.811156 9.150007 31 C 4.554919 6.892021 6.654455 11.560788 7.815834 32 H 6.780814 7.950776 7.069193 8.926743 7.162815 33 H 5.780849 7.680967 7.276051 11.353315 8.137267 34 H 2.485433 4.252779 3.237794 7.157097 3.841389 35 H 2.122516 4.276051 4.346034 9.835199 5.719680 36 H 3.505790 1.079706 2.214497 6.623614 2.943232 37 H 4.848735 2.749691 2.735015 4.592433 2.164747 38 H 6.887560 5.081248 4.658193 2.679144 3.413946 39 H 6.199547 5.895070 4.644125 2.681476 3.413330 40 H 3.792065 4.044324 2.694677 4.602901 2.153734 41 H 4.927843 7.195624 6.344000 9.863527 6.983111 42 H 7.672587 10.099951 9.683770 14.023411 10.682538 43 H 6.539271 8.807995 8.705348 13.698376 9.919277 44 H 3.410178 5.181321 5.050041 9.943578 6.173936 45 H 2.567805 3.955800 3.572814 8.190458 4.524248 46 H 2.783940 4.832005 4.223905 8.619798 5.121532 47 H 2.697447 4.495987 4.405977 9.453946 5.592537 48 H 3.447733 5.727870 5.428661 10.285117 6.555535 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418410 1.405774 0.000000 24 C 2.792808 2.429497 1.404662 0.000000 25 C 2.418264 2.793955 2.419128 1.389064 0.000000 26 C 8.095646 9.142002 9.101594 7.987355 6.771605 27 C 8.774014 9.688329 9.449446 8.222694 7.131430 28 C 10.159084 11.075127 10.813850 9.566028 8.497331 29 C 10.915116 11.930721 11.796364 10.603393 9.453524 30 C 10.387394 11.501935 11.529854 10.431272 9.193647 31 C 9.028373 10.165278 10.252453 9.204973 7.937022 32 H 7.938348 8.391029 8.127033 7.361460 6.849419 33 H 9.157596 10.122430 10.182593 9.273802 8.215901 34 H 5.172937 6.063251 5.905450 4.779627 3.592972 35 H 6.826475 8.099088 8.431386 7.567969 6.189458 36 H 2.937493 4.261081 5.288330 5.296854 4.298054 37 H 1.084788 2.135107 3.395580 3.877342 3.406442 38 H 2.149746 1.084405 2.159984 3.411464 3.878329 39 H 3.877267 3.411740 2.159066 1.084467 2.150324 40 H 3.399702 3.877307 3.401022 2.144951 1.083366 41 H 8.337310 9.137320 8.767007 7.488620 6.498575 42 H 11.992398 12.997591 12.835127 11.621891 10.493147 43 H 11.109826 12.276660 12.388311 11.336087 10.065760 44 H 7.146561 8.307523 8.621107 7.834744 6.594465 45 H 5.473198 6.577720 6.878109 6.149084 4.953505 46 H 6.481381 7.470029 7.351232 6.188880 4.957342 47 H 6.793150 7.950043 8.107824 7.138512 5.825423 48 H 7.863646 8.969544 8.974818 7.858574 6.573479 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415219 1.389429 0.000000 29 C 2.836197 2.436233 1.389134 0.000000 30 C 2.452562 2.794401 2.387814 1.394435 0.000000 31 C 1.399194 2.384406 2.726747 2.399744 1.387905 32 H 5.695006 5.700488 6.543099 7.310886 7.307588 33 H 3.205138 3.710046 4.129499 4.144623 3.687540 34 H 3.211775 3.626679 5.014988 5.901725 5.659444 35 H 2.776109 4.056664 5.015082 5.072910 4.118233 36 H 7.340619 8.363487 9.649605 10.072367 9.248648 37 H 8.396499 9.214701 10.585680 11.227969 10.576530 38 H 10.120407 10.712138 12.100980 12.926899 12.451895 39 H 8.209354 8.261272 9.552627 10.682830 10.651726 40 H 5.951053 6.195066 7.539107 8.544909 8.377114 41 H 2.151179 1.081721 2.148907 3.409632 3.875995 42 H 3.919751 3.411248 2.149810 1.083801 2.168543 43 H 3.418456 3.877915 3.386272 2.168658 1.084114 44 H 2.744753 3.995623 4.934565 4.992176 4.056880 45 H 3.475379 4.511647 5.737631 6.158223 5.447180 46 H 3.341997 3.676959 4.758492 5.463677 5.244397 47 H 4.030001 4.752152 5.665609 5.987753 5.432167 48 H 2.689443 3.218055 3.955655 4.264398 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.549403 0.000000 33 H 3.183092 4.166570 0.000000 34 H 4.455279 4.979718 4.961905 0.000000 35 H 2.846175 7.155528 4.847283 3.513665 0.000000 36 H 7.888084 8.749655 8.602514 5.293119 5.219491 37 H 9.195785 8.392566 9.335730 5.703173 6.840462 38 H 11.099722 9.145271 10.963219 7.086639 8.968265 39 H 9.500703 7.415747 9.544604 5.056603 8.104649 40 H 7.178607 6.485272 7.626031 2.803214 5.647007 41 H 3.373146 5.351868 4.248951 3.186943 4.539035 42 H 3.394509 8.099652 4.909404 6.954751 6.079984 43 H 2.137961 8.095422 4.197412 6.579614 4.587572 44 H 2.812130 5.169188 2.705670 3.648257 2.586454 45 H 4.115725 4.602674 3.803072 2.562380 3.026303 46 H 4.265847 7.454650 6.306957 2.704964 3.066289 47 H 4.452012 8.630050 6.905442 3.936658 2.520437 48 H 3.088764 7.944637 5.814937 3.792907 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317309 0.000000 38 H 4.721190 2.459774 0.000000 39 H 6.310696 4.961763 4.306671 0.000000 40 H 4.770004 4.303070 4.961689 2.474679 0.000000 41 H 8.272160 8.888357 10.182873 7.425058 5.517136 42 H 11.133994 12.310646 13.999008 11.660855 9.564575 43 H 9.751559 11.215507 13.195085 11.609435 9.291599 44 H 6.072710 7.160227 9.117130 8.345331 6.146121 45 H 4.861463 5.575367 7.397946 6.716003 4.633442 46 H 5.842511 6.916773 8.495007 6.412979 4.078754 47 H 5.386093 6.980181 8.878911 7.556178 5.170490 48 H 6.722399 8.141751 9.957940 8.124286 5.738341 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482318 5.991990 4.533802 0.000000 45 H 4.593192 7.216977 6.092724 1.772223 0.000000 46 H 3.522752 6.417647 6.076407 4.789375 4.427702 47 H 4.924067 6.901327 6.009211 4.939636 4.838582 48 H 3.582367 5.160232 4.567819 4.440483 4.754504 46 47 48 46 H 0.000000 47 H 1.775472 0.000000 48 H 1.773514 1.770903 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): 0.2277375 0.0713090 0.0647452 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 3103.3452503293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.34D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3694 3693. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3605 3418. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.85823503 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0036 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 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 0.11793181D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3694 3693. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3605 3418. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 10 New state 9 was old state 14 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 No map to state 10 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 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 -1.7824 1.0555 -1.4606 6.4245 0.6460 2 -0.4212 0.3116 -0.4524 0.4792 0.0523 3 0.0047 -0.3558 0.8695 0.8827 0.0973 4 0.1304 -0.1327 0.2069 0.0774 0.0088 5 -0.0296 0.3912 -0.6039 0.5187 0.0602 6 0.1977 -0.3796 0.7279 0.7130 0.0868 7 0.1080 0.0258 -0.1448 0.0333 0.0041 8 0.0696 -0.0195 0.2141 0.0511 0.0064 9 0.3050 -0.2111 0.0762 0.1434 0.0180 10 0.1315 -0.0069 0.2728 0.0918 0.0116 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2690 -0.1588 0.2200 0.1460 0.6451 2 0.0691 -0.0509 0.0742 0.0129 0.0524 3 -0.0001 0.0588 -0.1439 0.0242 0.0974 4 -0.0223 0.0228 -0.0356 0.0023 0.0089 5 0.0044 -0.0683 0.1059 0.0159 0.0609 6 -0.0364 0.0694 -0.1338 0.0240 0.0877 7 -0.0195 -0.0050 0.0276 0.0012 0.0042 8 -0.0132 0.0031 -0.0407 0.0018 0.0066 9 -0.0574 0.0402 -0.0143 0.0051 0.0181 10 -0.0244 0.0033 -0.0518 0.0033 0.0115 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.2398 4.3073 -3.2120 2 1.6573 1.0786 -0.8618 3 -2.9072 -0.7435 -0.2489 4 -0.7933 -0.4442 0.2406 5 2.5973 0.8513 0.2131 6 -2.6522 -0.5761 0.5693 7 0.3257 -0.8142 0.0145 8 -0.8132 -0.0867 0.0973 9 -1.0451 -1.0754 0.3899 10 -0.5352 0.0667 0.5916 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0016 -3.8776 7.3548 3.0373 4.8414 -0.0278 2 0.0500 -1.3083 2.2384 0.7502 1.2685 0.1576 3 -0.3451 1.7003 -3.5835 0.2410 -0.1868 -1.2340 4 -0.0633 0.5938 -1.0910 -0.1955 -0.4543 -0.0799 5 0.6289 -2.0079 1.5793 -0.2985 0.1899 0.8945 6 -0.1290 2.1218 -2.6733 -0.4170 -0.5821 -1.3841 7 -0.1479 -0.5744 -0.8900 0.1553 -0.8111 1.3278 8 -0.0779 0.0034 -0.4955 -0.2856 -0.2382 -0.7535 9 -0.2607 1.0527 -0.2760 -0.6430 -0.9696 0.4547 10 -0.0898 0.1354 -0.9026 -0.4647 -0.1017 -0.9327 <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 1 108.7160 63.7069 -84.4018 29.3404 89.62 2 2.9605 12.5202 -34.0386 -6.1859 91.01 3 -67.5816 151.9047 -116.4801 -10.7190 90.92 4 -2.8426 8.1710 -9.4473 -1.3730 91.27 5 -110.1284 141.4280 -129.1331 -32.6112 94.00 6 -38.6492 28.7285 -66.2811 -25.4006 92.62 7 9.0352 -69.5612 53.3040 -2.4073 93.59 8 15.3743 9.6838 -0.4187 8.2132 79.37 9 -1.1824 35.8166 7.4053 14.0131 84.19 10 -11.2122 -35.2064 -18.2864 -21.5683 112.22 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 6604.5652 -3214.9521 -3317.7227 23.9634 2 493.5922 -237.7072 -275.7485 -6.6212 3 9.6463 -187.0714 153.0222 -8.1343 4 73.1344 -41.7005 -35.2120 -1.2594 5 54.4357 -235.5116 91.0304 -30.0152 6 370.7962 -154.6550 -293.0357 -25.6315 7 -24.8653 14.8778 1.4819 -2.8352 8 40.0069 -1.1941 -14.7338 8.0263 9 225.4010 -160.5536 -20.9986 14.6162 10 49.7692 0.3278 -114.1313 -21.3448 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4794 -0.1676 -0.3213 0.9683 0.6456 2 -0.0291 -0.0159 -0.0336 0.0786 0.0524 3 0.0000 -0.0209 -0.1251 0.1460 0.0973 4 -0.0029 -0.0030 -0.0074 0.0133 0.0089 5 -0.0001 -0.0267 -0.0639 0.0908 0.0605 6 -0.0072 -0.0263 -0.0974 0.1309 0.0873 7 -0.0021 -0.0001 -0.0040 0.0062 0.0042 8 -0.0009 -0.0001 -0.0087 0.0097 0.0065 9 -0.0175 -0.0085 -0.0011 0.0271 0.0180 10 -0.0032 0.0000 -0.0141 0.0173 0.0116 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1040 eV 302.11 nm f=0.6460 =0.000 113 -> 114 0.69903 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.70741658 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 4.4566 eV 278.21 nm f=0.0523 =0.000 111 -> 114 -0.10996 112 -> 114 0.68801 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5002 eV 275.51 nm f=0.0973 =0.000 109 -> 114 0.34231 113 -> 115 0.56104 113 -> 116 -0.12468 113 -> 117 -0.17420 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.6589 eV 266.13 nm f=0.0088 =0.000 111 -> 114 0.69553 112 -> 114 0.11152 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7390 eV 261.63 nm f=0.0602 =0.000 109 -> 114 0.41399 113 -> 115 -0.39207 113 -> 116 -0.12773 113 -> 117 -0.34699 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9685 eV 249.54 nm f=0.0868 =0.000 106 -> 114 -0.14935 110 -> 114 0.52955 112 -> 115 -0.32903 112 -> 116 -0.17064 113 -> 116 0.11211 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0004 eV 247.95 nm f=0.0041 =0.000 110 -> 114 0.40537 110 -> 118 -0.16655 112 -> 115 0.37534 112 -> 116 0.31216 113 -> 116 -0.19070 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.0970 eV 243.25 nm f=0.0064 =0.000 112 -> 115 0.38278 112 -> 116 -0.17676 113 -> 116 0.48204 113 -> 117 -0.13305 113 -> 119 -0.13452 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1365 eV 241.38 nm f=0.0180 =0.000 104 -> 114 -0.22722 105 -> 114 -0.36969 105 -> 115 -0.10029 106 -> 114 0.37711 107 -> 114 -0.17856 109 -> 114 -0.13673 110 -> 114 0.15116 113 -> 116 -0.17322 113 -> 117 -0.11156 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.1597 eV 240.30 nm f=0.0116 =0.000 110 -> 118 0.14008 111 -> 115 -0.17996 112 -> 115 0.16732 112 -> 116 -0.35640 112 -> 117 0.10173 113 -> 116 -0.18205 113 -> 117 0.19901 113 -> 119 0.39507 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91241 -24.71552 -24.70385 -19.13629 -14.40898 Alpha occ. eigenvalues -- -14.34642 -14.34429 -14.32475 -14.31259 -10.28128 Alpha occ. eigenvalues -- -10.27648 -10.27473 -10.27028 -10.24429 -10.24329 Alpha occ. eigenvalues -- -10.23489 -10.23330 -10.22983 -10.22427 -10.22228 Alpha occ. eigenvalues -- -10.22217 -10.22036 -10.21820 -10.21135 -10.21016 Alpha occ. eigenvalues -- -10.20785 -10.20595 -10.20519 -10.20211 -10.20059 Alpha occ. eigenvalues -- -10.18005 -7.99753 -5.96026 -5.95670 -5.95399 Alpha occ. eigenvalues -- -1.25112 -1.24236 -1.08706 -1.05213 -0.99779 Alpha occ. eigenvalues -- -0.92257 -0.91490 -0.89428 -0.89328 -0.85528 Alpha occ. eigenvalues -- -0.83981 -0.82888 -0.81507 -0.79313 -0.78148 Alpha occ. eigenvalues -- -0.77384 -0.75467 -0.74714 -0.68970 -0.67688 Alpha occ. eigenvalues -- -0.66224 -0.65159 -0.64396 -0.63468 -0.62340 Alpha occ. eigenvalues -- -0.60950 -0.60689 -0.57820 -0.57648 -0.56358 Alpha occ. eigenvalues -- -0.55556 -0.55158 -0.53881 -0.53265 -0.51406 Alpha occ. eigenvalues -- -0.50601 -0.49945 -0.49634 -0.48800 -0.48406 Alpha occ. eigenvalues -- -0.47651 -0.47579 -0.46635 -0.46028 -0.45841 Alpha occ. eigenvalues -- -0.45289 -0.45032 -0.44540 -0.44460 -0.43878 Alpha occ. eigenvalues -- -0.42987 -0.42490 -0.41732 -0.41627 -0.40568 Alpha occ. eigenvalues -- -0.40084 -0.39573 -0.39339 -0.38722 -0.38178 Alpha occ. eigenvalues -- -0.37716 -0.37614 -0.36808 -0.36521 -0.35888 Alpha occ. eigenvalues -- -0.34685 -0.34251 -0.31771 -0.31573 -0.30420 Alpha occ. eigenvalues -- -0.30211 -0.29913 -0.29160 -0.28811 -0.28307 Alpha occ. eigenvalues -- -0.27184 -0.26288 -0.24986 Alpha virt. eigenvalues -- -0.08565 -0.05847 -0.04659 -0.03999 -0.02855 Alpha virt. eigenvalues -- -0.02551 -0.01869 -0.01164 -0.00545 -0.00077 Alpha virt. eigenvalues -- 0.00152 0.00319 0.00724 0.01116 0.01446 Alpha virt. eigenvalues -- 0.01563 0.02013 0.02158 0.02245 0.02524 Alpha virt. eigenvalues -- 0.02758 0.03123 0.03853 0.03882 0.04231 Alpha virt. eigenvalues -- 0.04604 0.04884 0.05032 0.05305 0.05691 Alpha virt. eigenvalues -- 0.06064 0.06352 0.06807 0.07002 0.07147 Alpha virt. eigenvalues -- 0.07407 0.07703 0.07788 0.08079 0.08364 Alpha virt. eigenvalues -- 0.08502 0.08794 0.09231 0.09431 0.09567 Alpha virt. eigenvalues -- 0.09745 0.09997 0.10003 0.10317 0.10374 Alpha virt. eigenvalues -- 0.10709 0.11077 0.11213 0.11606 0.11700 Alpha virt. eigenvalues -- 0.11879 0.12014 0.12142 0.12175 0.12330 Alpha virt. eigenvalues -- 0.12588 0.12704 0.12753 0.12875 0.13183 Alpha virt. eigenvalues -- 0.13490 0.13626 0.13728 0.14043 0.14355 Alpha virt. eigenvalues -- 0.14415 0.14592 0.14908 0.15136 0.15268 Alpha virt. eigenvalues -- 0.15376 0.15492 0.15861 0.16019 0.16295 Alpha virt. eigenvalues -- 0.16612 0.16688 0.16822 0.17104 0.17428 Alpha virt. eigenvalues -- 0.17644 0.18044 0.18089 0.18297 0.18329 Alpha virt. eigenvalues -- 0.18648 0.18819 0.19057 0.19483 0.19909 Alpha virt. eigenvalues -- 0.19963 0.20192 0.20232 0.20522 0.20672 Alpha virt. eigenvalues -- 0.21223 0.21229 0.21533 0.21827 0.22120 Alpha virt. eigenvalues -- 0.22414 0.22606 0.22649 0.23010 0.23074 Alpha virt. eigenvalues -- 0.23597 0.23827 0.23949 0.24189 0.24343 Alpha virt. eigenvalues -- 0.24447 0.24640 0.25016 0.25161 0.25317 Alpha virt. eigenvalues -- 0.25562 0.25695 0.25845 0.26188 0.26330 Alpha virt. eigenvalues -- 0.26444 0.26692 0.26743 0.27056 0.27244 Alpha virt. eigenvalues -- 0.27298 0.27644 0.27652 0.27930 0.27992 Alpha virt. eigenvalues -- 0.28418 0.28661 0.28997 0.29104 0.29254 Alpha virt. eigenvalues -- 0.29555 0.29735 0.29835 0.30204 0.30494 Alpha virt. eigenvalues -- 0.30520 0.30818 0.31005 0.31241 0.31726 Alpha virt. eigenvalues -- 0.31998 0.32396 0.32846 0.32873 0.32977 Alpha virt. eigenvalues -- 0.33415 0.33710 0.33849 0.34206 0.34267 Alpha virt. eigenvalues -- 0.34971 0.35058 0.35331 0.35703 0.35910 Alpha virt. eigenvalues -- 0.36204 0.36873 0.37165 0.37330 0.37661 Alpha virt. eigenvalues -- 0.37875 0.38061 0.38538 0.38679 0.39166 Alpha virt. eigenvalues -- 0.39537 0.39700 0.40111 0.40254 0.40354 Alpha virt. eigenvalues -- 0.40575 0.40837 0.41322 0.41651 0.41927 Alpha virt. eigenvalues -- 0.42367 0.42464 0.42869 0.43319 0.43710 Alpha virt. eigenvalues -- 0.44160 0.44274 0.44286 0.44896 0.45319 Alpha virt. eigenvalues -- 0.45522 0.45947 0.46054 0.46308 0.46781 Alpha virt. eigenvalues -- 0.47032 0.47170 0.47519 0.47946 0.48245 Alpha virt. eigenvalues -- 0.48470 0.48669 0.49002 0.49481 0.49869 Alpha virt. eigenvalues -- 0.50090 0.50366 0.50583 0.51012 0.51357 Alpha virt. eigenvalues -- 0.52029 0.52354 0.52501 0.53075 0.53674 Alpha virt. eigenvalues -- 0.54009 0.54235 0.54637 0.55048 0.55234 Alpha virt. eigenvalues -- 0.55459 0.55515 0.56518 0.56762 0.56854 Alpha virt. eigenvalues -- 0.57429 0.58107 0.58115 0.58376 0.58770 Alpha virt. eigenvalues -- 0.58943 0.59313 0.59528 0.59877 0.60613 Alpha virt. eigenvalues -- 0.60673 0.60890 0.61160 0.61762 0.62289 Alpha virt. eigenvalues -- 0.62460 0.62579 0.63054 0.63434 0.63709 Alpha virt. eigenvalues -- 0.63970 0.64382 0.64600 0.64842 0.65459 Alpha virt. eigenvalues -- 0.65651 0.65930 0.66275 0.66383 0.66757 Alpha virt. eigenvalues -- 0.67023 0.67491 0.67860 0.67981 0.68346 Alpha virt. eigenvalues -- 0.68550 0.69243 0.69463 0.69659 0.70537 Alpha virt. eigenvalues -- 0.70799 0.71419 0.71509 0.71772 0.72458 Alpha virt. eigenvalues -- 0.72709 0.72716 0.72987 0.73275 0.73404 Alpha virt. eigenvalues -- 0.73616 0.74137 0.74434 0.75022 0.75225 Alpha virt. eigenvalues -- 0.75428 0.75673 0.76163 0.76519 0.76806 Alpha virt. eigenvalues -- 0.76937 0.77241 0.77569 0.77788 0.78390 Alpha virt. eigenvalues -- 0.78535 0.78901 0.79524 0.79626 0.79914 Alpha virt. eigenvalues -- 0.80261 0.80669 0.80898 0.81095 0.81459 Alpha virt. eigenvalues -- 0.81907 0.82305 0.82655 0.82987 0.83199 Alpha virt. eigenvalues -- 0.83622 0.84079 0.84582 0.84707 0.85560 Alpha virt. eigenvalues -- 0.85791 0.86383 0.86594 0.86773 0.87017 Alpha virt. eigenvalues -- 0.87505 0.87686 0.87860 0.88206 0.88677 Alpha virt. eigenvalues -- 0.88896 0.89134 0.89492 0.89758 0.89989 Alpha virt. eigenvalues -- 0.90294 0.90508 0.91156 0.91574 0.91751 Alpha virt. eigenvalues -- 0.91903 0.92329 0.92783 0.93350 0.93424 Alpha virt. eigenvalues -- 0.93599 0.93972 0.94101 0.94698 0.94992 Alpha virt. eigenvalues -- 0.95246 0.95657 0.96336 0.96569 0.96737 Alpha virt. eigenvalues -- 0.97355 0.97825 0.98072 0.98478 0.98566 Alpha virt. eigenvalues -- 0.98913 0.99279 0.99463 1.00010 1.00578 Alpha virt. eigenvalues -- 1.01332 1.01397 1.01666 1.02232 1.02692 Alpha virt. eigenvalues -- 1.03361 1.03535 1.03967 1.04304 1.04705 Alpha virt. eigenvalues -- 1.05078 1.05599 1.06173 1.06594 1.06935 Alpha virt. eigenvalues -- 1.07466 1.08421 1.08555 1.09085 1.09524 Alpha virt. eigenvalues -- 1.09633 1.10391 1.10589 1.11087 1.11297 Alpha virt. eigenvalues -- 1.12223 1.13052 1.13874 1.14299 1.15081 Alpha virt. eigenvalues -- 1.15341 1.15721 1.16012 1.16839 1.17184 Alpha virt. eigenvalues -- 1.17541 1.17818 1.18720 1.18855 1.19598 Alpha virt. eigenvalues -- 1.19744 1.20110 1.21224 1.21812 1.21900 Alpha virt. eigenvalues -- 1.22416 1.23090 1.23516 1.24419 1.24766 Alpha virt. eigenvalues -- 1.25108 1.25421 1.25767 1.26414 1.26872 Alpha virt. eigenvalues -- 1.27886 1.28635 1.28908 1.29663 1.29900 Alpha virt. eigenvalues -- 1.30573 1.31558 1.32342 1.32590 1.32798 Alpha virt. eigenvalues -- 1.33087 1.33885 1.34079 1.35187 1.35646 Alpha virt. eigenvalues -- 1.35914 1.37416 1.37689 1.38078 1.38471 Alpha virt. eigenvalues -- 1.39172 1.39992 1.40316 1.40954 1.41348 Alpha virt. eigenvalues -- 1.42176 1.42565 1.42856 1.43007 1.43523 Alpha virt. eigenvalues -- 1.44258 1.44293 1.44614 1.45255 1.46328 Alpha virt. eigenvalues -- 1.46589 1.47002 1.48117 1.48165 1.48720 Alpha virt. eigenvalues -- 1.49257 1.50322 1.50509 1.51186 1.51368 Alpha virt. eigenvalues -- 1.51944 1.52210 1.52911 1.54803 1.54927 Alpha virt. eigenvalues -- 1.55764 1.56112 1.56693 1.57059 1.57860 Alpha virt. eigenvalues -- 1.58991 1.59287 1.59689 1.61138 1.62288 Alpha virt. eigenvalues -- 1.63107 1.63431 1.65390 1.65800 1.66044 Alpha virt. eigenvalues -- 1.66887 1.67267 1.67840 1.69711 1.70148 Alpha virt. eigenvalues -- 1.70269 1.71349 1.71719 1.72639 1.72930 Alpha virt. eigenvalues -- 1.74854 1.75132 1.76387 1.76899 1.78245 Alpha virt. eigenvalues -- 1.78498 1.78873 1.78921 1.80660 1.80967 Alpha virt. eigenvalues -- 1.82590 1.83060 1.83982 1.84474 1.85382 Alpha virt. eigenvalues -- 1.86125 1.86792 1.87495 1.87815 1.88790 Alpha virt. eigenvalues -- 1.89068 1.89604 1.91698 1.92859 1.94498 Alpha virt. eigenvalues -- 1.95058 1.95416 1.97635 1.98229 1.98371 Alpha virt. eigenvalues -- 1.99038 2.00195 2.00736 2.01551 2.03330 Alpha virt. eigenvalues -- 2.04036 2.04396 2.04773 2.04991 2.06255 Alpha virt. eigenvalues -- 2.06617 2.06965 2.08291 2.08620 2.09578 Alpha virt. eigenvalues -- 2.10172 2.11905 2.13151 2.14316 2.14685 Alpha virt. eigenvalues -- 2.15482 2.16492 2.17199 2.17710 2.18706 Alpha virt. eigenvalues -- 2.19847 2.22091 2.23370 2.23939 2.25363 Alpha virt. eigenvalues -- 2.26363 2.27875 2.28381 2.29300 2.29895 Alpha virt. eigenvalues -- 2.31559 2.32453 2.33591 2.34804 2.35237 Alpha virt. eigenvalues -- 2.36055 2.37190 2.38302 2.38992 2.39981 Alpha virt. eigenvalues -- 2.41165 2.43164 2.43641 2.43929 2.45393 Alpha virt. eigenvalues -- 2.46422 2.48070 2.48117 2.49400 2.51290 Alpha virt. eigenvalues -- 2.52046 2.52369 2.53062 2.54033 2.54052 Alpha virt. eigenvalues -- 2.55857 2.57130 2.58919 2.59369 2.60479 Alpha virt. eigenvalues -- 2.61681 2.63283 2.64444 2.64996 2.65886 Alpha virt. eigenvalues -- 2.67284 2.68832 2.69732 2.72477 2.73629 Alpha virt. eigenvalues -- 2.74977 2.76357 2.78612 2.80036 2.82061 Alpha virt. eigenvalues -- 2.82197 2.82928 2.86474 2.86814 2.87144 Alpha virt. eigenvalues -- 2.87613 2.88066 2.88698 2.89482 2.90385 Alpha virt. eigenvalues -- 2.90975 2.91932 2.92451 2.93609 2.93981 Alpha virt. eigenvalues -- 2.94381 2.94525 2.95587 2.96147 2.96678 Alpha virt. eigenvalues -- 2.99467 2.99826 3.01688 3.01927 3.02431 Alpha virt. eigenvalues -- 3.04667 3.05311 3.06845 3.07687 3.09157 Alpha virt. eigenvalues -- 3.09465 3.10454 3.11400 3.11573 3.12754 Alpha virt. eigenvalues -- 3.13184 3.13973 3.15283 3.16316 3.16531 Alpha virt. eigenvalues -- 3.16668 3.17932 3.19364 3.20631 3.22054 Alpha virt. eigenvalues -- 3.22872 3.23637 3.25480 3.25636 3.26832 Alpha virt. eigenvalues -- 3.27473 3.28309 3.28752 3.29739 3.29841 Alpha virt. eigenvalues -- 3.31007 3.32304 3.32389 3.33603 3.33985 Alpha virt. eigenvalues -- 3.34488 3.34994 3.35633 3.36959 3.38230 Alpha virt. eigenvalues -- 3.38643 3.38973 3.39527 3.39893 3.40490 Alpha virt. eigenvalues -- 3.40997 3.41204 3.42088 3.42729 3.43132 Alpha virt. eigenvalues -- 3.43533 3.44074 3.44749 3.45523 3.46202 Alpha virt. eigenvalues -- 3.46529 3.46938 3.47098 3.47936 3.48065 Alpha virt. eigenvalues -- 3.48992 3.50468 3.50716 3.51235 3.52265 Alpha virt. eigenvalues -- 3.52417 3.53398 3.54422 3.54821 3.55468 Alpha virt. eigenvalues -- 3.56380 3.56673 3.57525 3.57897 3.58140 Alpha virt. eigenvalues -- 3.59006 3.59215 3.59810 3.60111 3.60423 Alpha virt. eigenvalues -- 3.61921 3.62314 3.62752 3.63265 3.63992 Alpha virt. eigenvalues -- 3.64257 3.64500 3.64836 3.65959 3.66294 Alpha virt. eigenvalues -- 3.67189 3.67527 3.67989 3.68266 3.69216 Alpha virt. eigenvalues -- 3.69904 3.70372 3.70579 3.70876 3.72557 Alpha virt. eigenvalues -- 3.72667 3.74207 3.75123 3.75303 3.76205 Alpha virt. eigenvalues -- 3.76616 3.77159 3.77747 3.78350 3.79400 Alpha virt. eigenvalues -- 3.80041 3.81023 3.82064 3.82342 3.83510 Alpha virt. eigenvalues -- 3.84126 3.85773 3.85905 3.86709 3.87095 Alpha virt. eigenvalues -- 3.88112 3.88302 3.90099 3.90570 3.91733 Alpha virt. eigenvalues -- 3.91851 3.93512 3.95829 3.96652 3.97429 Alpha virt. eigenvalues -- 3.99637 3.99798 4.00328 4.00961 4.02342 Alpha virt. eigenvalues -- 4.03553 4.04454 4.05588 4.05931 4.06508 Alpha virt. eigenvalues -- 4.06666 4.06885 4.08053 4.09095 4.10131 Alpha virt. eigenvalues -- 4.11230 4.12116 4.14609 4.14975 4.15343 Alpha virt. eigenvalues -- 4.17444 4.18684 4.18782 4.20227 4.22112 Alpha virt. eigenvalues -- 4.23899 4.24002 4.28112 4.30804 4.31006 Alpha virt. eigenvalues -- 4.34920 4.37617 4.39473 4.42301 4.48023 Alpha virt. eigenvalues -- 4.49168 4.50493 4.52862 4.55756 4.57003 Alpha virt. eigenvalues -- 4.63514 4.66576 4.67582 4.74570 4.79689 Alpha virt. eigenvalues -- 4.79879 4.80137 4.81254 4.82233 4.85606 Alpha virt. eigenvalues -- 4.87287 4.95780 4.98572 5.01055 5.01575 Alpha virt. eigenvalues -- 5.05107 5.05117 5.06502 5.09535 5.10801 Alpha virt. eigenvalues -- 5.11522 5.12119 5.14668 5.16036 5.18403 Alpha virt. eigenvalues -- 5.20461 5.21173 5.25555 5.26646 5.27191 Alpha virt. eigenvalues -- 5.30907 5.33328 5.35785 5.40602 5.46217 Alpha virt. eigenvalues -- 5.51016 5.53607 5.59340 5.60961 5.66874 Alpha virt. eigenvalues -- 5.74207 5.77384 5.93554 5.94748 6.35794 Alpha virt. eigenvalues -- 6.42542 6.50349 6.61225 6.76584 6.82124 Alpha virt. eigenvalues -- 6.99405 7.11962 7.15625 7.26890 7.50925 Alpha virt. eigenvalues -- 8.14486 8.25156 8.25753 8.26713 8.29094 Alpha virt. eigenvalues -- 8.29563 8.34426 8.35032 8.35652 8.36666 Alpha virt. eigenvalues -- 8.39078 8.40595 8.41336 8.42632 8.42811 Alpha virt. eigenvalues -- 8.45764 8.48196 8.49081 8.49731 8.50434 Alpha virt. eigenvalues -- 8.51198 8.51790 8.52769 8.54467 8.54561 Alpha virt. eigenvalues -- 8.55670 8.56902 8.57571 8.58956 8.61157 Alpha virt. eigenvalues -- 8.65222 8.65871 8.66423 8.68185 8.68593 Alpha virt. eigenvalues -- 8.70099 8.70232 8.72909 8.74202 8.75300 Alpha virt. eigenvalues -- 8.76310 8.77487 8.77902 8.80196 8.82989 Alpha virt. eigenvalues -- 8.83086 8.85238 8.86966 8.89143 8.89675 Alpha virt. eigenvalues -- 8.94047 8.96477 9.07509 9.14210 9.18167 Alpha virt. eigenvalues -- 9.20304 9.24345 9.27409 9.49674 9.57427 Alpha virt. eigenvalues -- 9.75132 9.79474 17.33913 17.72751 17.84225 Alpha virt. eigenvalues -- 23.70425 23.72295 23.85433 23.89738 23.97032 Alpha virt. eigenvalues -- 23.99402 24.01184 24.02374 24.02803 24.04985 Alpha virt. eigenvalues -- 24.05687 24.06336 24.07975 24.09769 24.13042 Alpha virt. eigenvalues -- 24.15776 24.17000 24.18561 24.19325 24.23911 Alpha virt. eigenvalues -- 24.24895 24.27586 35.61511 35.62519 35.72936 Alpha virt. eigenvalues -- 35.74053 35.87217 50.17074 66.86562 66.90080 Alpha virt. eigenvalues -- 189.36635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.521986 -0.006000 0.000007 0.014824 -0.010216 -0.005174 2 F -0.006000 9.273076 0.000156 -0.004055 -0.000394 -0.001466 3 F 0.000007 0.000156 9.337638 0.002857 0.000602 0.000077 4 O 0.014824 -0.004055 0.002857 8.345966 0.033070 -0.016891 5 N -0.010216 -0.000394 0.000602 0.033070 6.702629 -0.192938 6 N -0.005174 -0.001466 0.000077 -0.016891 -0.192938 7.379296 7 N 0.000280 -0.000193 0.000727 -0.004637 0.054682 -0.034765 8 N -0.184406 -0.000013 -0.000022 0.016040 -0.012859 0.010956 9 N 0.000051 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004830 -0.002559 0.000851 0.013616 -0.015108 0.272643 11 C -0.008935 -0.005945 -0.009426 -0.026171 0.322552 -0.117402 12 C 0.165296 -0.084807 -0.001041 -0.045440 -0.369459 -0.072515 13 C 0.104642 -0.133992 -0.030745 0.260245 -0.054923 -0.014304 14 C 0.189048 -0.029428 0.002898 -0.128618 -0.010253 -0.001571 15 C -0.062051 -0.027718 -0.003476 0.120969 -0.002247 0.000801 16 C -1.288283 0.027426 0.000103 -0.054466 0.011426 0.005320 17 C -2.864485 -0.001971 -0.000003 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-0.042238 0.002327 34 H 0.001477 -0.002058 0.000646 0.085851 -0.080651 0.111387 35 H -0.163120 0.020836 0.000158 -0.015563 -0.002859 -0.005703 36 H -0.195168 -0.000036 0.000000 -0.000188 -0.000619 0.000515 37 H 0.010954 0.000003 0.000000 -0.000183 0.000132 -0.000147 38 H 0.000508 0.000000 0.000000 0.000027 0.000009 0.000005 39 H 0.000021 0.000000 0.000000 -0.000219 -0.000071 0.000354 40 H 0.004991 0.000040 -0.000009 0.002668 0.003735 -0.008563 41 H -0.000053 -0.001559 -0.022999 -0.001328 0.012919 -0.016303 42 H 0.000027 -0.001492 -0.011924 -0.000454 0.000003 -0.000170 43 H 0.000976 -0.022235 -0.001568 0.000123 -0.001517 0.000182 44 H 0.001544 0.004007 -0.000117 0.003942 0.021698 -0.017842 45 H -0.075516 -0.004188 0.000026 0.003855 -0.108355 0.052638 46 H -0.010497 -0.001396 0.000763 -0.016683 -0.002074 0.001913 47 H 0.011304 0.000546 -0.000198 -0.001446 -0.000297 0.000572 48 H 0.007001 0.003008 -0.001299 0.005214 0.001312 -0.001899 7 8 9 10 11 12 1 S 0.000280 -0.184406 0.000051 0.004830 -0.008935 0.165296 2 F -0.000193 -0.000013 0.000000 -0.002559 -0.005945 -0.084807 3 F 0.000727 -0.000022 0.000000 0.000851 -0.009426 -0.001041 4 O -0.004637 0.016040 0.000000 0.013616 -0.026171 -0.045440 5 N 0.054682 -0.012859 0.000000 -0.015108 0.322552 -0.369459 6 N -0.034765 0.010956 0.000000 0.272643 -0.117402 -0.072515 7 N 6.938465 -0.000254 0.000000 0.289448 0.121185 0.069763 8 N -0.000254 7.062903 0.000021 0.001319 0.001053 0.182537 9 N 0.000000 0.000021 6.929509 0.000000 0.000000 -0.000002 10 C 0.289448 0.001319 0.000000 4.992478 -0.208150 -0.077409 11 C 0.121185 0.001053 0.000000 -0.208150 6.045816 -0.948749 12 C 0.069763 0.182537 -0.000002 -0.077409 -0.948749 12.149097 13 C 0.005234 -0.005587 -0.000003 0.004762 0.170071 -2.029595 14 C 0.009559 -0.286265 0.000019 -0.028776 -0.049893 0.541221 15 C 0.001455 0.076373 0.000000 0.003375 -0.022445 -0.140690 16 C 0.003607 0.486683 -0.000139 -0.014793 0.009688 0.025441 17 C -0.000690 0.156884 -0.000132 -0.003875 0.010056 -0.055527 18 C 0.001022 -0.267888 -0.003957 0.002533 -0.016611 -0.133940 19 C -0.000004 -0.000116 -0.286491 -0.000156 0.000075 0.000981 20 C 0.000162 -0.212606 0.023690 -0.000624 -0.000672 0.000679 21 C -0.000069 -0.069295 0.003859 -0.000632 0.000705 -0.003757 22 C -0.000006 -0.024892 -0.044390 -0.000052 0.000175 0.003180 23 C -0.000004 0.019674 0.646731 -0.000210 0.000035 0.005626 24 C -0.000059 0.055500 -0.023609 -0.000634 0.001228 0.000373 25 C -0.000016 0.104183 0.006832 0.001973 -0.000477 0.033130 26 C -0.015652 0.031080 -0.000002 0.054282 0.175373 -1.569178 27 C -0.007346 -0.017427 0.000000 0.030696 0.017122 -1.171850 28 C 0.015077 -0.003037 0.000000 0.012366 -0.124868 0.263501 29 C -0.007854 0.000650 0.000000 -0.000032 0.058440 -0.228125 30 C 0.003311 -0.003852 0.000000 -0.001928 -0.005463 -0.390093 31 C -0.004713 0.006525 0.000000 -0.001992 0.019538 -0.638768 32 H -0.022431 0.000200 0.000000 0.413350 -0.025859 0.043475 33 H -0.009991 -0.000009 0.000000 -0.016989 0.361425 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-0.004188 -0.001396 0.000546 0.003008 3 F -0.001568 -0.000117 0.000026 0.000763 -0.000198 -0.001299 4 O 0.000123 0.003942 0.003855 -0.016683 -0.001446 0.005214 5 N -0.001517 0.021698 -0.108355 -0.002074 -0.000297 0.001312 6 N 0.000182 -0.017842 0.052638 0.001913 0.000572 -0.001899 7 N 0.000194 -0.004644 0.004816 -0.000082 0.000060 0.000193 8 N -0.000106 0.014463 -0.038307 -0.006989 0.008084 0.005407 9 N 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 10 C -0.000127 0.003043 -0.033922 -0.001412 0.000356 0.000902 11 C 0.000840 0.039397 0.009332 0.004365 -0.001008 -0.006326 12 C 0.005403 0.434645 0.234450 -0.008626 -0.028934 0.011126 13 C 0.010181 -0.130093 -0.069713 -0.014442 -0.015143 0.008637 14 C -0.001429 0.020698 0.084810 0.015348 -0.062862 -0.114196 15 C 0.004023 0.000050 -0.074344 0.301617 0.497148 0.479783 16 C -0.002732 -0.008306 0.206275 0.043920 0.007650 -0.072794 17 C -0.000009 -0.010062 0.058381 0.000513 0.011226 -0.012739 18 C -0.000553 0.007038 -0.093321 -0.028597 -0.031094 0.006646 19 C 0.000000 0.000047 0.001720 0.000212 -0.000053 -0.000020 20 C -0.000015 -0.000682 0.003683 -0.002414 -0.003710 0.002385 21 C -0.000013 -0.000568 -0.000181 0.002266 -0.002372 0.000032 22 C -0.000001 -0.000125 -0.001608 0.000507 -0.000308 0.000089 23 C 0.000000 -0.000014 0.004714 0.001218 -0.000357 -0.000154 24 C 0.000005 0.000411 0.005905 0.000724 0.001537 -0.001344 25 C 0.000019 0.000940 -0.008031 0.006058 0.001956 -0.001740 26 C -0.004603 0.004980 -0.075606 0.033022 0.016554 0.008665 27 C 0.008279 -0.012276 0.013547 0.016401 -0.004300 0.029378 28 C -0.015730 -0.000220 0.005656 -0.006913 -0.008352 0.000046 29 C -0.105325 0.008151 -0.001169 -0.000939 0.001947 0.008252 30 C 0.387293 0.029113 -0.007035 0.002277 0.003306 0.011248 31 C 0.006930 0.006190 -0.023424 -0.001820 0.008755 0.041807 32 H -0.000030 0.001849 -0.004762 -0.000120 0.000019 0.000032 33 H -0.000266 -0.018913 0.017384 0.000182 -0.000250 -0.000332 34 H 0.000106 -0.010510 0.027698 0.012009 0.002332 -0.006822 35 H -0.006838 -0.022691 0.018638 0.004234 -0.032311 -0.017266 36 H -0.000002 -0.000930 -0.001161 -0.000773 0.001484 -0.000461 37 H 0.000000 0.000249 0.000725 0.000448 -0.000444 0.000009 38 H 0.000000 -0.000008 -0.000180 -0.000045 0.000036 0.000001 39 H 0.000000 -0.000003 0.000021 0.000266 -0.000047 -0.000022 40 H 0.000002 0.000857 -0.004939 -0.007031 0.001806 0.001083 41 H 0.001623 0.001580 -0.006368 -0.003240 -0.000084 0.000901 42 H 0.004751 -0.000087 -0.000243 -0.000192 0.000076 -0.000326 43 H 0.670098 -0.002934 0.000796 0.000341 0.000207 -0.001569 44 H -0.002934 0.734044 -0.111250 -0.003205 0.001097 0.003436 45 H 0.000796 -0.111250 0.855856 0.010638 -0.005653 -0.007239 46 H 0.000341 -0.003205 0.010638 0.658848 -0.022128 -0.035231 47 H 0.000207 0.001097 -0.005653 -0.022128 0.610870 -0.005550 48 H -0.001569 0.003436 -0.007239 -0.035231 -0.005550 0.621271 Mulliken charges: 1 1 S -0.695747 2 F -0.320835 3 F -0.322919 4 O -0.506127 5 N 0.332575 6 N -0.360330 7 N -0.406378 8 N -0.152574 9 N -0.248617 10 C 0.310653 11 C 0.233422 12 C -0.336050 13 C -0.021319 14 C -0.026890 15 C -0.342334 16 C 1.054813 17 C 0.643644 18 C -0.254741 19 C -0.669124 20 C 0.673258 21 C -0.145692 22 C -0.261657 23 C 0.898870 24 C -0.424208 25 C -0.004744 26 C 0.420407 27 C -0.243459 28 C -0.027482 29 C 0.111472 30 C -0.265314 31 C 0.201276 32 H 0.012756 33 H 0.036249 34 H 0.480557 35 H 0.061150 36 H 0.019850 37 H 0.006802 38 H 0.056763 39 H 0.072521 40 H -0.026145 41 H 0.035432 42 H 0.063826 43 H 0.065228 44 H 0.012011 45 H 0.134955 46 H 0.056760 47 H 0.037974 48 H 0.029463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.695747 2 F -0.320835 3 F -0.322919 4 O -0.025569 5 N 0.332575 6 N -0.360330 7 N -0.406378 8 N -0.152574 9 N -0.248617 10 C 0.323409 11 C 0.269672 12 C -0.189083 13 C -0.021319 14 C 0.034260 15 C -0.218137 16 C 1.054813 17 C 0.663494 18 C -0.254741 19 C -0.669124 20 C 0.673258 21 C -0.138891 22 C -0.204894 23 C 0.898870 24 C -0.351687 25 C -0.030890 26 C 0.420407 27 C -0.208028 28 C -0.027482 29 C 0.175298 30 C -0.200086 31 C 0.201276 Electronic spatial extent (au): = 100139.6603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8957 Y= 0.6098 Z= -2.9761 Tot= 10.3516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.0799 YY= -199.9067 ZZ= -234.8659 XY= -80.0642 XZ= -75.6335 YZ= -6.1856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8709 YY= 13.0441 ZZ= -21.9151 XY= -80.0642 XZ= -75.6335 YZ= -6.1856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.1784 YYY= -5196.9265 ZZZ= -3938.2680 XYY= -847.2399 XXY= -1704.8556 XXZ= -1218.6370 XZZ= -881.3376 YZZ= -1588.6152 YYZ= -1216.4868 XYZ= -457.0335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4189.0160 YYYY= -95480.4265 ZZZZ= -59664.2035 XXXY= -2135.1089 XXXZ= -2747.1473 YYYX= -10199.5318 YYYZ= -27480.7503 ZZZX= -11314.9259 ZZZY= -24317.5881 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L-G09RevD.01\HF=-1795.858235\RMSD=6.961e-09\PG=C01 [X(C22H17F2N5O1S1)] \\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 1 days 19 hours 7 minutes 36.0 seconds. File lengths (MBytes): RWF= 2318 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 5 11:24:14 2024.