Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_carbontetrachloride_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_carbontetrachloride_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-36898.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= 36901. 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 12-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= carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=11/2; 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 -2.97366 7.92828 6.66632 F -2.01211 10.80689 2.82064 F 2.34791 9.40831 -0.07299 O 1.08745 8.42621 4.44692 N 1.12763 11.18606 5.09725 N 2.11767 10.90673 5.97472 N 2.73748 12.57933 4.59107 N -0.48702 7.38263 6.48885 N 3.76109 4.25282 12.00036 C 3.05566 11.76539 5.63107 C 1.51984 12.18234 4.28281 C -0.10502 10.4286 5.10613 C -0.05648 9.19266 4.16863 C -1.34659 8.33183 4.36707 C -1.35357 7.10725 3.44144 C -1.47073 7.87674 5.79803 C -2.19037 7.236 8.0313 C -0.87076 7.019 7.76516 C 2.98182 4.72404 11.28674 C 0.12377 6.43785 8.68446 C -0.11231 6.38101 10.06184 C 0.81845 5.81845 10.9171 C 2.01342 5.30679 10.40316 C 2.26429 5.36697 9.03023 C 1.32479 5.92871 8.18239 C 0.05801 9.65407 2.71915 C 1.16824 9.31135 1.95194 C 1.26584 9.75468 0.64458 C 0.29396 10.53913 0.05013 C -0.81877 10.88894 0.80442 C -0.91328 10.44407 2.10944 H 4.00145 11.81201 6.15202 H 0.89263 12.58156 3.49883 H 0.9474 8.00815 5.31703 H -2.20816 8.96044 4.13203 H -2.7403 7.01197 8.9324 H -1.02462 6.79554 10.4755 H 0.62974 5.78021 11.98358 H 3.19216 4.9716 8.63358 H 1.51454 5.97113 7.11716 H 1.95067 8.70255 2.38367 H 0.41066 10.86525 -0.97611 H -1.61402 11.50059 0.39548 H -0.92696 11.08592 4.82216 H -0.25535 10.105 6.13554 H -0.46338 6.50081 3.61525 H -2.23726 6.49308 3.62723 H -1.36519 7.41406 2.39427 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973656 7.928279 6.666319 2 9 0 -2.012113 10.806893 2.820638 3 9 0 2.347905 9.408310 -0.072988 4 8 0 1.087448 8.426209 4.446915 5 7 0 1.127631 11.186065 5.097248 6 7 0 2.117674 10.906726 5.974718 7 7 0 2.737476 12.579333 4.591065 8 7 0 -0.487023 7.382630 6.488853 9 7 0 3.761087 4.252818 12.000359 10 6 0 3.055655 11.765392 5.631072 11 6 0 1.519837 12.182345 4.282811 12 6 0 -0.105017 10.428598 5.106131 13 6 0 -0.056475 9.192655 4.168626 14 6 0 -1.346591 8.331830 4.367068 15 6 0 -1.353568 7.107247 3.441441 16 6 0 -1.470732 7.876743 5.798026 17 6 0 -2.190370 7.236002 8.031303 18 6 0 -0.870756 7.018998 7.765157 19 6 0 2.981817 4.724039 11.286736 20 6 0 0.123773 6.437855 8.684459 21 6 0 -0.112314 6.381012 10.061837 22 6 0 0.818445 5.818454 10.917097 23 6 0 2.013415 5.306791 10.403158 24 6 0 2.264289 5.366970 9.030232 25 6 0 1.324787 5.928705 8.182393 26 6 0 0.058013 9.654066 2.719148 27 6 0 1.168238 9.311352 1.951939 28 6 0 1.265844 9.754676 0.644578 29 6 0 0.293957 10.539133 0.050132 30 6 0 -0.818770 10.888943 0.804418 31 6 0 -0.913276 10.444072 2.109442 32 1 0 4.001446 11.812009 6.152017 33 1 0 0.892625 12.581561 3.498826 34 1 0 0.947403 8.008153 5.317032 35 1 0 -2.208160 8.960438 4.132026 36 1 0 -2.740297 7.011966 8.932400 37 1 0 -1.024622 6.795543 10.475504 38 1 0 0.629739 5.780211 11.983583 39 1 0 3.192162 4.971596 8.633582 40 1 0 1.514542 5.971128 7.117160 41 1 0 1.950672 8.702553 2.383670 42 1 0 0.410659 10.865250 -0.976107 43 1 0 -1.614021 11.500593 0.395483 44 1 0 -0.926962 11.085925 4.822163 45 1 0 -0.255349 10.104998 6.135543 46 1 0 -0.463379 6.500807 3.615252 47 1 0 -2.237255 6.493078 3.627234 48 1 0 -1.365192 7.414062 2.394265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899005 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654702 4.233168 4.794038 0.000000 5 N 5.467697 3.896757 5.601859 2.835728 0.000000 6 N 5.938948 5.197435 6.234822 3.090067 1.352098 7 N 7.652190 5.369781 5.653366 4.471220 2.188382 8 N 2.551974 5.244738 7.429533 2.781641 4.360022 9 N 9.344397 12.670952 13.203859 9.034382 10.132026 10 C 7.221341 5.873630 6.212330 4.052926 2.082754 11 C 6.630963 4.062572 5.230101 3.784501 1.345254 12 C 4.112769 3.000600 5.820746 2.422003 1.446809 13 C 4.043150 2.871821 4.880455 1.404793 2.497625 14 C 2.845479 2.993376 5.875560 2.437176 3.847284 15 C 3.701164 3.808734 5.598840 2.951135 5.053197 16 C 1.736482 4.212329 7.169135 2.944775 4.265465 17 C 1.719292 6.319341 9.539098 5.000852 5.934712 18 C 2.540950 6.332386 8.803699 4.101894 5.336266 19 C 8.190425 11.559207 12.303966 8.004864 9.138137 20 C 3.986015 7.618064 9.511217 4.779017 6.035007 21 C 4.702218 8.696702 10.859645 6.095048 7.019483 22 C 6.074579 9.922159 11.662259 6.981118 7.923224 23 C 6.760698 10.195617 11.255398 6.787121 7.968887 24 C 6.291618 9.297281 9.960323 5.634775 7.114929 25 C 4.977287 7.979977 9.016969 4.499739 6.098920 26 C 5.267781 2.371652 3.619396 2.356385 3.024312 27 C 6.426006 3.620209 2.345494 2.648568 3.661853 28 C 7.587519 4.072763 1.343773 4.031677 4.679129 29 C 7.827374 3.614603 2.347897 4.942244 5.156250 30 C 6.911653 2.344343 3.604157 4.792339 4.722833 31 C 5.598170 1.358264 4.058461 3.679463 3.693621 32 H 7.999995 6.947750 6.874784 4.781464 3.124605 33 H 6.828922 3.470863 4.994519 4.266589 2.134851 34 H 4.147488 4.777412 5.742313 0.975442 3.190597 35 H 2.841475 2.273229 6.216145 3.353444 4.124630 36 H 2.455445 7.230861 10.617404 6.063934 6.862387 37 H 4.426253 8.698450 11.378540 6.592708 7.268735 38 H 6.772883 10.779911 12.707325 8.000760 8.768852 39 H 7.115435 9.742971 9.808240 5.821714 7.442283 40 H 4.917074 7.367633 8.012923 3.652402 5.605828 41 H 6.571879 4.508087 2.586707 2.253553 3.769447 42 H 8.859236 4.504276 2.586739 5.984658 6.123938 43 H 7.343938 2.553639 4.504883 5.758808 5.451805 44 H 4.190536 2.293799 6.123859 3.357491 2.075344 45 H 3.522644 3.816736 6.768173 2.733661 2.039460 46 H 4.200973 4.644606 5.473573 2.608429 5.165198 47 H 3.440658 4.394347 6.573729 3.932241 5.958819 48 H 4.593694 3.480173 4.883795 3.354587 5.267665 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412259 6.403492 0.000000 9 N 9.125987 11.192688 7.630128 0.000000 10 C 1.317273 1.358437 5.700435 9.874422 0.000000 11 C 2.201627 1.317294 5.650785 11.289869 2.085760 12 C 2.433805 3.601489 3.366863 10.030822 3.471661 13 C 3.305591 4.410692 2.974057 10.015578 4.294540 14 C 4.606057 5.896699 2.478267 10.049569 5.724231 15 C 5.736118 6.928348 3.180166 10.371236 6.777466 16 C 4.699859 6.424961 1.299643 8.886715 5.969727 17 C 6.021877 8.041772 2.302617 7.750654 7.334662 18 C 5.220231 7.349253 1.381460 6.858765 6.519147 19 C 8.196944 10.324600 6.490041 1.156965 9.031757 20 C 5.593670 7.829755 2.467054 5.385131 6.804539 21 C 6.493033 8.744703 3.729592 4.826004 7.658933 22 C 7.211492 9.455731 4.874447 3.504827 8.265182 23 C 7.140114 9.337803 5.087542 2.591576 8.097691 24 C 6.328235 8.482234 4.253376 3.507619 7.288371 25 C 5.503017 7.689225 2.874827 4.829184 6.600913 26 C 4.050938 4.386432 4.434767 11.359010 4.682185 27 C 4.430508 4.484105 5.200331 11.544799 4.808396 28 C 5.519350 5.071405 6.546350 12.862754 5.666703 29 C 6.209814 5.545563 7.213222 13.940828 6.346462 30 C 5.946009 5.462875 6.687084 13.797186 6.251074 31 C 4.933667 4.903650 5.360351 12.570264 5.468105 32 H 2.097515 2.150111 6.314999 9.560452 1.080776 33 H 3.230458 2.143937 6.154070 12.242226 3.145044 34 H 3.194340 4.962567 1.954999 8.166163 4.319744 35 H 5.088850 6.145440 3.317593 10.940944 6.150013 36 H 6.893252 8.935813 3.344482 7.700212 8.190658 37 H 6.858055 9.068199 4.065350 5.629711 8.050875 38 H 8.037510 10.262550 5.831549 3.484042 9.058800 39 H 6.591650 8.627070 4.893807 3.489342 7.428954 40 H 5.101869 7.179491 2.528511 5.643154 6.177134 41 H 4.216858 4.530019 4.953492 10.749812 4.598651 42 H 7.157485 6.272604 8.286139 14.944507 7.173637 43 H 6.738404 6.140205 7.440222 14.700176 7.020497 44 H 3.260415 3.963809 4.084825 10.963378 4.120346 45 H 2.509954 4.179085 2.754957 9.207379 3.738201 46 H 5.625037 6.938744 3.005953 9.654511 6.645524 47 H 6.629961 7.919559 3.470371 10.540782 7.734828 48 H 6.094973 6.952542 4.187818 11.337956 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561284 1.535069 0.000000 16 C 5.456884 2.975880 2.527190 1.506704 2.481803 17 C 7.230708 4.806038 4.827243 3.916557 4.667296 18 C 6.670969 4.391144 4.280523 3.673820 4.351484 19 C 10.335312 8.959376 8.936847 8.923737 9.274907 20 C 7.370391 5.364961 5.292840 4.938520 5.488156 21 C 8.349642 6.398596 6.529808 6.144878 6.774789 22 C 9.219805 7.474860 7.595563 7.342160 7.890758 23 C 9.218216 7.666757 7.632416 7.541544 7.940008 24 C 8.339158 6.828782 6.607346 6.601057 6.881282 25 C 7.372435 5.635314 5.354585 5.240990 5.571281 26 C 3.312728 2.514790 1.525449 2.537097 3.000093 27 C 3.714726 3.580272 2.535293 3.621695 3.665542 28 C 4.381190 4.715812 3.805694 4.765106 4.657536 29 C 4.703031 5.072921 4.347160 5.118547 5.098348 30 C 4.386478 4.384757 3.844006 4.417001 4.641242 31 C 3.696642 3.103815 2.557419 3.121891 3.619735 32 H 3.128812 4.457661 5.221262 6.625646 7.626151 33 H 1.080463 2.866002 3.582472 4.881408 5.917499 34 H 4.338338 2.647758 1.931231 2.503918 3.102248 35 H 4.929643 2.743644 2.164489 1.092105 2.154426 36 H 8.154768 5.767010 5.886582 4.952445 5.664162 37 H 8.593099 6.547895 6.816169 6.306888 7.048646 38 H 10.053929 8.333470 8.555070 8.272118 8.869201 39 H 8.586081 7.286506 6.950310 7.077753 7.223780 40 H 6.827355 5.151335 4.641140 4.617575 4.798722 41 H 3.987644 3.823203 2.730368 3.865650 3.818623 42 H 5.533646 6.119657 5.429923 6.168927 6.062162 43 H 5.039561 5.061272 4.689257 5.087835 5.352307 44 H 2.734934 1.090096 2.183879 2.822807 4.232997 45 H 3.301405 1.089498 2.177311 2.731746 4.177413 46 H 6.054639 4.216478 2.778100 2.167472 1.091062 47 H 6.849327 4.714010 3.512353 2.172935 1.092074 48 H 5.884430 4.246138 2.832753 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432273 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607520 5.701813 0.000000 20 C 3.597824 2.533557 1.473747 4.228171 0.000000 21 C 4.718325 3.028596 2.501399 3.717470 1.398620 22 C 5.973422 4.403432 3.772192 2.452459 2.418863 23 C 6.320694 5.198015 4.267217 1.434612 2.793560 24 C 5.540442 4.933065 3.762728 2.453572 2.418297 25 C 4.158724 3.753423 2.486611 3.719397 1.397762 26 C 3.869810 6.254698 5.767877 10.308121 6.777409 27 C 4.880026 7.248861 6.573119 10.557980 7.394235 28 C 6.129723 8.535388 7.921593 11.895688 8.771848 29 C 6.575769 8.987861 8.559762 12.934496 9.560389 30 C 5.868094 8.212986 7.964362 12.740859 9.099210 31 C 4.528530 6.855007 6.612114 11.494053 7.768918 32 H 6.749545 7.925285 7.022359 8.811600 7.094444 33 H 5.745180 7.656579 7.228637 11.258637 8.076326 34 H 2.469008 4.220083 3.205846 7.110669 3.805754 35 H 2.119847 4.263608 4.330991 9.801674 5.703156 36 H 3.490549 1.079161 2.204017 6.596976 2.931548 37 H 4.821494 2.743554 2.723892 4.582661 2.157451 38 H 6.860652 5.068812 4.645557 2.670836 3.401870 39 H 6.182462 5.870428 4.631773 2.672968 3.401105 40 H 3.779331 4.020191 2.684693 4.592765 2.146741 41 H 4.903651 7.155051 6.305174 9.805938 6.940199 42 H 7.639351 10.053369 9.635631 13.953589 10.630647 43 H 6.506942 8.764968 8.657322 13.625814 9.867034 44 H 3.398065 5.168819 5.020385 9.876378 6.133998 45 H 2.560507 3.945802 3.543693 8.122115 4.482036 46 H 2.769921 4.798387 4.201927 8.595228 5.103486 47 H 2.685968 4.466538 4.389341 9.435899 5.581490 48 H 3.436685 5.699897 5.408052 10.257132 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.406070 1.397815 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406820 1.384573 0.000000 26 C 8.040956 9.082761 9.042478 7.942080 6.732761 27 C 8.717635 9.627915 9.390098 8.176901 7.091217 28 C 10.097806 11.009934 10.750462 9.516725 8.453413 29 C 10.848468 11.859630 11.726853 10.548729 9.404910 30 C 10.320869 11.430512 11.459385 10.376004 9.145125 31 C 8.966080 10.098019 10.185426 9.152662 7.891654 32 H 7.855281 8.292176 8.021367 7.269138 6.774968 33 H 9.084593 10.038718 10.091989 9.193924 8.147580 34 H 5.126769 6.014328 5.856826 4.743194 3.560452 35 H 6.797696 8.066572 8.396304 7.543755 6.170785 36 H 2.929168 4.245955 5.260088 5.268915 4.273274 37 H 1.084095 2.132277 3.383975 3.866079 3.395510 38 H 2.145859 1.083727 2.153237 3.400706 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866184 3.389395 2.141722 1.082833 41 H 8.282494 9.078510 8.709037 7.443202 6.458417 42 H 11.925523 12.926126 12.765303 11.566929 10.444292 43 H 11.040998 12.202785 12.315642 11.279251 10.015912 44 H 7.089008 8.242628 8.555215 7.784496 6.554269 45 H 5.413346 6.510818 6.810479 6.097271 4.912011 46 H 6.457248 7.444838 7.323650 6.168287 4.937977 47 H 6.777319 7.933128 8.086323 7.122107 5.810003 48 H 7.837637 8.941639 8.944157 7.835801 6.553220 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383222 0.000000 30 C 2.441283 2.784564 2.378597 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382002 32 H 5.656145 5.649868 6.484445 7.252495 7.258330 33 H 3.142404 3.628097 4.034514 4.052580 3.612985 34 H 3.201413 3.615376 4.998357 5.879888 5.637553 35 H 2.759146 4.034350 4.986162 5.041302 4.089317 36 H 7.308607 8.324101 9.605187 10.027078 9.208002 37 H 8.336925 9.153638 10.519021 11.155335 10.503723 38 H 10.058001 10.648606 12.032208 12.851745 12.376229 39 H 8.168779 8.220347 9.508561 10.633564 10.601810 40 H 5.918447 6.160887 7.501427 8.502904 8.335464 41 H 2.144780 1.081310 2.144853 3.400460 3.865766 42 H 3.904643 3.400291 2.142740 1.083115 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955997 4.024026 45 H 3.460244 4.489879 5.708542 6.125556 5.417832 46 H 3.319321 3.650746 4.733157 5.439827 5.223297 47 H 4.010576 4.727226 5.639677 5.964332 5.413319 48 H 2.673701 3.195877 3.932204 4.244267 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509083 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949111 4.921883 0.000000 35 H 2.822896 7.125379 4.809193 3.502665 0.000000 36 H 7.853032 8.730524 8.587330 5.259506 5.208004 37 H 9.127714 8.313774 9.264334 5.654126 6.806412 38 H 11.028652 9.042022 10.877434 7.036159 8.933894 39 H 9.453413 7.321500 9.463887 5.025846 8.083214 40 H 7.139942 6.421221 7.561544 2.776973 5.630765 41 H 3.363077 5.298569 4.172498 3.177004 4.518754 42 H 3.383904 8.037428 4.816953 6.932149 6.048103 43 H 2.131885 8.047865 4.133099 6.555889 4.557098 44 H 2.787655 5.156056 2.701674 3.637419 2.575937 45 H 4.093572 4.586334 3.795192 2.552123 3.022841 46 H 4.244904 7.387740 6.231201 2.675529 3.059592 47 H 4.434745 8.578283 6.847062 3.910616 2.518636 48 H 3.076737 7.890719 5.746376 3.774070 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317660 0.000000 38 H 4.709998 2.458071 0.000000 39 H 6.280643 4.949821 4.294459 0.000000 40 H 4.741529 4.290162 4.949889 2.472450 0.000000 41 H 8.230987 8.829883 10.121427 7.383951 5.482410 42 H 11.088500 12.237726 13.923332 11.611117 9.522182 43 H 9.710573 11.139646 13.116451 11.558264 9.248991 44 H 6.064600 7.097688 9.047644 8.299344 6.114663 45 H 4.854299 5.511763 7.327123 6.669134 4.602713 46 H 5.806695 6.889479 8.470132 6.394146 4.056611 47 H 5.354165 6.961377 8.863205 7.540358 5.150534 48 H 6.693266 8.112027 9.929967 8.103345 5.716700 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954650 4.498833 0.000000 45 H 4.572738 7.183113 6.061515 1.771510 0.000000 46 H 3.491722 6.394754 6.057124 4.763911 4.402878 47 H 4.895607 6.878814 5.992315 4.923309 4.823436 48 H 3.557425 5.140404 4.555961 4.423722 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771471 1.768875 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): 0.2307472 0.0724189 0.0654055 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 3121.4991893725 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2787 369. Error on total polarization charges = 0.01279 SCF Done: E(RCAM-B3LYP) = -1795.20316607 A.U. after 16 cycles NFock= 16 Conv=0.39D-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 0.10875515D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.2280, EpsInf= 2.1319) Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2787 369. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 3 was old state 4 New state 4 was old state 2 New state 5 was old state 10 New state 6 was old state 13 New state 7 was old state 21 New state 8 was old state 3 New state 9 was old state 8 New state 10 was old state 5 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 9 New state 9 was old state 10 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 164 NMult 152 NNew 12 Iteration 9 Dimension 176 NMult 164 NNew 12 Iteration 10 Dimension 178 NMult 176 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.9040 1.0296 -1.4121 6.6793 0.7426 2 0.0056 -0.2108 0.7152 0.5560 0.0670 3 0.2126 -0.6757 1.2099 1.9658 0.2512 4 -0.0913 -0.0627 0.0641 0.0164 0.0021 5 0.0841 0.1085 -0.3338 0.1303 0.0182 6 0.0139 0.0776 0.1247 0.0218 0.0031 7 0.6737 -0.4823 0.4076 0.8525 0.1228 8 0.8187 -0.1470 -1.2114 2.1594 0.3161 9 0.0780 -0.1048 0.3404 0.1329 0.0196 10 -0.4628 -0.0313 0.3800 0.3596 0.0546 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3176 -0.1711 0.2350 0.1853 0.7409 2 -0.0007 0.0382 -0.1288 0.0180 0.0666 3 -0.0396 0.1300 -0.2335 0.0730 0.2539 4 0.0189 0.0116 -0.0114 0.0006 0.0021 5 -0.0179 -0.0238 0.0693 0.0057 0.0181 6 -0.0021 -0.0137 -0.0250 0.0008 0.0026 7 -0.1460 0.1046 -0.0883 0.0401 0.1236 8 -0.1799 0.0335 0.2675 0.1051 0.3190 9 -0.0174 0.0233 -0.0748 0.0064 0.0194 10 0.1052 0.0079 -0.0865 0.0186 0.0545 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6036 5.0099 -3.8392 2 -2.2828 -0.3675 -0.1278 3 -5.1829 -1.3733 0.3039 4 -0.5996 -0.8258 -0.7353 5 0.6735 -0.0321 -0.4770 6 0.1367 0.2323 -0.0420 7 -3.0196 -2.8143 1.5556 8 2.5117 -4.0599 2.1683 9 -1.4695 -0.4081 0.2045 10 -0.8167 1.9520 -1.5728 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0081 -4.1302 8.0521 3.6119 5.7157 -0.1321 2 -0.1382 1.0827 -3.7652 0.1116 -0.2022 -1.1330 3 -1.0113 3.8915 -4.0593 -0.1257 -0.6817 -2.2837 4 -0.5333 -0.1169 -1.5125 0.8821 -0.3908 0.9914 5 -0.1251 -0.7183 1.9899 -0.4046 -0.1621 0.7328 6 -0.0030 -0.4529 -1.0468 -0.0624 -0.0162 -0.2991 7 -0.6737 2.5152 -2.3541 -1.3898 -2.7550 0.6239 8 -0.1857 0.6027 8.5768 -2.0465 -2.6612 3.8514 9 -0.0830 0.6335 -0.6014 -0.4362 -0.0840 -1.3728 10 0.2319 0.6850 -2.7266 1.2334 1.5445 -1.3373 <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 1 142.7343 -28.2077 -29.1378 28.4629 89.68 2 -8.2630 64.7518 -41.0794 5.1365 89.28 3 -242.5886 360.8158 -280.7476 -54.1735 91.74 4 -12.3078 47.3217 -80.9350 -15.3070 113.56 5 -108.5567 -51.0122 9.6043 -49.9882 135.37 6 -1.3411 -0.2899 -6.5177 -2.7162 108.08 7 -34.1129 146.7032 -82.7524 9.9460 89.41 8 -22.9559 -28.0545 25.9303 -8.3600 90.26 9 15.5840 2.3922 -15.6378 0.7795 89.66 10 50.5601 25.0950 127.6644 67.7731 79.51 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 7544.8241 -3647.8656 -3833.8316 21.0423 2 8.9658 -54.7773 64.6449 6.2778 3 779.3042 -656.2260 -260.0167 -45.6462 4 -38.6926 -36.6021 33.3139 -13.9936 5 -40.0776 2.4663 -112.5802 -50.0638 6 -1.3477 -12.7406 3.7007 -3.4625 7 1438.4987 -959.8060 -448.3406 10.1173 8 -1454.2325 -421.9595 1857.4311 -6.2536 9 81.0757 -30.2464 -49.2210 0.5361 10 -267.3026 43.1868 422.5971 66.1604 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6046 -0.1762 -0.3318 1.1126 0.7418 2 -0.0000 -0.0080 -0.0921 0.1002 0.0668 3 -0.0084 -0.0878 -0.2826 0.3788 0.2525 4 -0.0017 -0.0007 -0.0007 0.0032 0.0021 5 -0.0015 -0.0026 -0.0231 0.0272 0.0182 6 -0.0000 -0.0011 -0.0031 0.0042 0.0028 7 -0.0984 -0.0505 -0.0360 0.1848 0.1232 8 -0.1473 -0.0049 -0.3241 0.4763 0.3175 9 -0.0014 -0.0024 -0.0255 0.0293 0.0195 10 -0.0487 -0.0002 -0.0329 0.0818 0.0545 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5381 eV 273.21 nm f=0.7426 =0.000 113 -> 114 0.68358 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.03639504 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 4.9157 eV 252.22 nm f=0.0670 =0.000 109 -> 114 0.48417 113 -> 115 0.36599 113 -> 116 -0.15434 113 -> 117 0.14040 113 -> 118 -0.17553 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2153 eV 237.73 nm f=0.2512 =0.000 109 -> 114 -0.21245 110 -> 120 0.12441 112 -> 115 -0.11688 112 -> 116 -0.32768 113 -> 115 0.43954 113 -> 117 -0.12509 113 -> 118 0.17210 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2597 eV 235.72 nm f=0.0021 =0.000 109 -> 114 -0.14223 110 -> 120 -0.20921 112 -> 115 0.19606 112 -> 116 0.44967 113 -> 115 0.28278 113 -> 116 -0.11474 113 -> 118 0.13661 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6908 eV 217.87 nm f=0.0182 =0.000 103 -> 114 -0.14565 103 -> 115 -0.17198 105 -> 114 0.25356 105 -> 115 0.33552 105 -> 118 0.11737 106 -> 114 0.19401 106 -> 115 0.18554 112 -> 114 0.10229 113 -> 118 -0.13855 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7236 eV 216.62 nm f=0.0031 =0.000 105 -> 114 0.11769 105 -> 115 0.13507 113 -> 118 0.30478 113 -> 119 -0.24448 113 -> 122 -0.25212 113 -> 123 -0.11619 113 -> 124 -0.19891 113 -> 125 0.13003 113 -> 127 -0.11380 113 -> 130 0.14405 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8818 eV 210.79 nm f=0.1228 =0.000 104 -> 114 0.11546 104 -> 115 0.18506 105 -> 114 0.10914 106 -> 114 -0.27252 107 -> 114 0.29588 108 -> 114 -0.20809 109 -> 114 -0.16376 110 -> 114 0.19680 111 -> 114 0.13353 112 -> 114 -0.18190 113 -> 117 0.14683 113 -> 118 -0.14711 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9754 eV 207.49 nm f=0.3161 =0.000 106 -> 114 0.10882 107 -> 114 -0.14723 108 -> 114 0.10467 109 -> 114 -0.34103 113 -> 115 0.11337 113 -> 116 -0.13617 113 -> 117 0.38904 113 -> 118 -0.19117 113 -> 119 -0.18832 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0299 eV 205.62 nm f=0.0196 =0.000 110 -> 115 0.18062 110 -> 116 0.40053 112 -> 115 -0.11189 112 -> 120 0.41863 112 -> 123 0.14808 113 -> 116 0.10164 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1962 eV 200.10 nm f=0.0546 =0.000 109 -> 114 0.10876 113 -> 116 0.13434 113 -> 117 0.39623 113 -> 118 0.36691 113 -> 121 -0.10755 113 -> 122 0.15630 113 -> 127 0.10153 113 -> 130 -0.10968 113 -> 131 0.12171 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97980 -24.78773 -24.77608 -19.20505 -14.48070 Alpha occ. eigenvalues -- -14.41575 -14.41549 -14.39751 -14.38323 -10.35230 Alpha occ. eigenvalues -- -10.34783 -10.34346 -10.34178 -10.31704 -10.31243 Alpha occ. eigenvalues -- -10.30437 -10.30418 -10.29894 -10.29817 -10.29419 Alpha occ. eigenvalues -- -10.29201 -10.28846 -10.28759 -10.28185 -10.28071 Alpha occ. eigenvalues -- -10.27807 -10.27555 -10.27525 -10.27178 -10.27054 Alpha occ. eigenvalues -- -10.24875 -8.06826 -6.03198 -6.02815 -6.02539 Alpha occ. eigenvalues -- -1.33296 -1.32407 -1.17623 -1.13405 -1.08348 Alpha occ. eigenvalues -- -1.00690 -0.99824 -0.97942 -0.97841 -0.93814 Alpha occ. eigenvalues -- -0.92291 -0.91078 -0.89698 -0.87426 -0.86197 Alpha occ. eigenvalues -- -0.85351 -0.83447 -0.82650 -0.76665 -0.75243 Alpha occ. eigenvalues -- -0.73778 -0.72702 -0.71888 -0.71059 -0.69692 Alpha occ. eigenvalues -- -0.68151 -0.68043 -0.65103 -0.64936 -0.63483 Alpha occ. eigenvalues -- -0.62687 -0.62380 -0.60986 -0.60433 -0.58700 Alpha occ. eigenvalues -- -0.57692 -0.57270 -0.56509 -0.55825 -0.55575 Alpha occ. eigenvalues -- -0.54509 -0.54272 -0.53298 -0.52994 -0.52681 Alpha occ. eigenvalues -- -0.51878 -0.51643 -0.51369 -0.50984 -0.50492 Alpha occ. eigenvalues -- -0.49538 -0.48946 -0.48549 -0.48081 -0.47212 Alpha occ. eigenvalues -- -0.46429 -0.45904 -0.45598 -0.45073 -0.44601 Alpha occ. eigenvalues -- -0.44279 -0.44050 -0.43122 -0.42863 -0.42016 Alpha occ. eigenvalues -- -0.41191 -0.40754 -0.37803 -0.37276 -0.36357 Alpha occ. eigenvalues -- -0.35990 -0.35753 -0.35565 -0.34115 -0.33659 Alpha occ. eigenvalues -- -0.32926 -0.31548 -0.29885 Alpha virt. eigenvalues -- -0.03999 -0.00870 0.00107 0.00674 0.00931 Alpha virt. eigenvalues -- 0.01309 0.01937 0.02036 0.02297 0.02508 Alpha virt. eigenvalues -- 0.02778 0.03462 0.03825 0.04241 0.04362 Alpha virt. eigenvalues -- 0.04573 0.04720 0.04811 0.05371 0.05610 Alpha virt. eigenvalues -- 0.06085 0.06359 0.06579 0.06980 0.07205 Alpha virt. eigenvalues -- 0.07378 0.07427 0.07711 0.08039 0.08517 Alpha virt. eigenvalues -- 0.08947 0.09251 0.09431 0.09905 0.10021 Alpha virt. eigenvalues -- 0.10173 0.10565 0.10720 0.11155 0.11382 Alpha virt. eigenvalues -- 0.11556 0.11928 0.12248 0.12336 0.12414 Alpha virt. eigenvalues -- 0.12595 0.12818 0.12969 0.13377 0.13642 Alpha virt. eigenvalues -- 0.13857 0.14033 0.14265 0.14478 0.14524 Alpha virt. eigenvalues -- 0.14644 0.14810 0.14942 0.15238 0.15302 Alpha virt. eigenvalues -- 0.15431 0.15686 0.16004 0.16462 0.16522 Alpha virt. eigenvalues -- 0.16641 0.16833 0.16938 0.17066 0.17320 Alpha virt. eigenvalues -- 0.17700 0.18042 0.18162 0.18452 0.18488 Alpha virt. eigenvalues -- 0.18795 0.18913 0.19167 0.19494 0.19744 Alpha virt. eigenvalues -- 0.20028 0.20241 0.20501 0.20598 0.20679 Alpha virt. eigenvalues -- 0.21119 0.21351 0.21488 0.21726 0.22027 Alpha virt. eigenvalues -- 0.22411 0.22494 0.22751 0.23123 0.23388 Alpha virt. eigenvalues -- 0.23545 0.23750 0.23856 0.24162 0.24414 Alpha virt. eigenvalues -- 0.24607 0.24698 0.25098 0.25479 0.25880 Alpha virt. eigenvalues -- 0.26054 0.26337 0.26374 0.26587 0.27007 Alpha virt. eigenvalues -- 0.27395 0.27559 0.27668 0.27762 0.28153 Alpha virt. eigenvalues -- 0.28347 0.28688 0.28847 0.28963 0.29178 Alpha virt. eigenvalues -- 0.29397 0.29517 0.29703 0.29919 0.30151 Alpha virt. eigenvalues -- 0.30248 0.30472 0.30714 0.30811 0.31210 Alpha virt. eigenvalues -- 0.31478 0.31503 0.31592 0.31819 0.32123 Alpha virt. eigenvalues -- 0.32398 0.32521 0.32824 0.33046 0.33312 Alpha virt. eigenvalues -- 0.33338 0.33741 0.34060 0.34217 0.34483 Alpha virt. eigenvalues -- 0.34570 0.35011 0.35449 0.35594 0.35690 Alpha virt. eigenvalues -- 0.36544 0.36655 0.36728 0.36960 0.37424 Alpha virt. eigenvalues -- 0.37498 0.37867 0.37941 0.38504 0.38737 Alpha virt. eigenvalues -- 0.39207 0.39437 0.39536 0.40070 0.40213 Alpha virt. eigenvalues -- 0.40374 0.41191 0.41454 0.41542 0.41948 Alpha virt. eigenvalues -- 0.42504 0.42694 0.42885 0.43455 0.43818 Alpha virt. eigenvalues -- 0.44241 0.44588 0.44687 0.44831 0.45179 Alpha virt. eigenvalues -- 0.45391 0.45552 0.45675 0.46396 0.46668 Alpha virt. eigenvalues -- 0.46930 0.47254 0.47987 0.48242 0.48767 Alpha virt. eigenvalues -- 0.48906 0.49215 0.49441 0.50010 0.50242 Alpha virt. eigenvalues -- 0.50389 0.51008 0.51169 0.51424 0.51801 Alpha virt. eigenvalues -- 0.51964 0.52223 0.52584 0.52977 0.53344 Alpha virt. eigenvalues -- 0.53615 0.53774 0.53993 0.54688 0.55000 Alpha virt. eigenvalues -- 0.55078 0.55563 0.55802 0.56225 0.56471 Alpha virt. eigenvalues -- 0.57190 0.57736 0.58055 0.58303 0.58744 Alpha virt. eigenvalues -- 0.59265 0.59421 0.59986 0.60403 0.60565 Alpha virt. eigenvalues -- 0.60807 0.61164 0.62124 0.62205 0.62435 Alpha virt. eigenvalues -- 0.62943 0.63397 0.63712 0.63869 0.64001 Alpha virt. eigenvalues -- 0.64266 0.64732 0.65006 0.65428 0.66004 Alpha virt. eigenvalues -- 0.66336 0.66494 0.66760 0.67492 0.67769 Alpha virt. eigenvalues -- 0.68063 0.68124 0.68656 0.68793 0.69281 Alpha virt. eigenvalues -- 0.69640 0.70042 0.70123 0.70579 0.70932 Alpha virt. eigenvalues -- 0.71290 0.71658 0.71944 0.72065 0.72389 Alpha virt. eigenvalues -- 0.72655 0.72945 0.73525 0.73739 0.74054 Alpha virt. eigenvalues -- 0.74393 0.74971 0.75176 0.75400 0.76237 Alpha virt. eigenvalues -- 0.76534 0.77034 0.77255 0.77585 0.78009 Alpha virt. eigenvalues -- 0.78253 0.78488 0.78600 0.78849 0.79256 Alpha virt. eigenvalues -- 0.79341 0.79857 0.80230 0.80444 0.80740 Alpha virt. eigenvalues -- 0.80919 0.81052 0.82004 0.82020 0.82221 Alpha virt. eigenvalues -- 0.82383 0.83031 0.83169 0.83512 0.83963 Alpha virt. eigenvalues -- 0.84039 0.84541 0.85027 0.85328 0.85803 Alpha virt. eigenvalues -- 0.85925 0.86481 0.86656 0.86815 0.87174 Alpha virt. eigenvalues -- 0.87476 0.88043 0.88407 0.88644 0.88845 Alpha virt. eigenvalues -- 0.89424 0.89752 0.90200 0.90510 0.91002 Alpha virt. eigenvalues -- 0.91666 0.92172 0.92222 0.92457 0.92664 Alpha virt. eigenvalues -- 0.93239 0.93549 0.93841 0.93954 0.94212 Alpha virt. eigenvalues -- 0.94606 0.94980 0.95022 0.95443 0.95994 Alpha virt. eigenvalues -- 0.96034 0.96290 0.97070 0.97298 0.97582 Alpha virt. eigenvalues -- 0.97886 0.98217 0.98632 0.99112 0.99319 Alpha virt. eigenvalues -- 0.99621 0.99824 1.00120 1.00399 1.00908 Alpha virt. eigenvalues -- 1.01382 1.01825 1.02460 1.02529 1.02731 Alpha virt. eigenvalues -- 1.03330 1.03722 1.04057 1.04429 1.04527 Alpha virt. eigenvalues -- 1.04869 1.05258 1.05622 1.06003 1.06522 Alpha virt. eigenvalues -- 1.07346 1.07509 1.07704 1.08357 1.08779 Alpha virt. eigenvalues -- 1.09355 1.09792 1.10160 1.10392 1.10873 Alpha virt. eigenvalues -- 1.11094 1.12109 1.12267 1.12743 1.13234 Alpha virt. eigenvalues -- 1.13934 1.14599 1.14966 1.15292 1.15793 Alpha virt. eigenvalues -- 1.15999 1.16608 1.16797 1.17347 1.17471 Alpha virt. eigenvalues -- 1.18243 1.19385 1.20283 1.20672 1.21329 Alpha virt. eigenvalues -- 1.21719 1.22105 1.22532 1.22991 1.23520 Alpha virt. eigenvalues -- 1.23901 1.24239 1.24957 1.25092 1.25859 Alpha virt. eigenvalues -- 1.26115 1.26588 1.27386 1.27896 1.28298 Alpha virt. eigenvalues -- 1.29071 1.29540 1.29987 1.30859 1.30969 Alpha virt. eigenvalues -- 1.31692 1.31995 1.32473 1.32961 1.33526 Alpha virt. eigenvalues -- 1.34717 1.35067 1.35218 1.36215 1.36619 Alpha virt. eigenvalues -- 1.37203 1.38074 1.38905 1.39354 1.39654 Alpha virt. eigenvalues -- 1.39850 1.40667 1.40941 1.41946 1.42299 Alpha virt. eigenvalues -- 1.42686 1.44182 1.44527 1.44699 1.45330 Alpha virt. eigenvalues -- 1.46040 1.46809 1.47119 1.47887 1.47967 Alpha virt. eigenvalues -- 1.48841 1.49431 1.49685 1.49711 1.50103 Alpha virt. eigenvalues -- 1.50906 1.51282 1.51628 1.52207 1.53167 Alpha virt. eigenvalues -- 1.53645 1.53912 1.54990 1.55070 1.55786 Alpha virt. eigenvalues -- 1.56082 1.57303 1.57482 1.57914 1.58383 Alpha virt. eigenvalues -- 1.58983 1.59213 1.60094 1.61817 1.62136 Alpha virt. eigenvalues -- 1.62924 1.63280 1.63793 1.63984 1.65172 Alpha virt. eigenvalues -- 1.66045 1.66350 1.67041 1.68454 1.69435 Alpha virt. eigenvalues -- 1.70373 1.70990 1.72544 1.73025 1.73301 Alpha virt. eigenvalues -- 1.74167 1.74726 1.75349 1.77149 1.77383 Alpha virt. eigenvalues -- 1.77713 1.78540 1.78951 1.79782 1.80159 Alpha virt. eigenvalues -- 1.81953 1.82603 1.83769 1.83973 1.85421 Alpha virt. eigenvalues -- 1.85676 1.85897 1.86207 1.87753 1.88365 Alpha virt. eigenvalues -- 1.89691 1.90428 1.91265 1.92276 1.92965 Alpha virt. eigenvalues -- 1.93482 1.94057 1.94854 1.95153 1.96497 Alpha virt. eigenvalues -- 1.96599 1.97089 1.99140 2.00407 2.01938 Alpha virt. eigenvalues -- 2.02627 2.03048 2.04899 2.05870 2.05926 Alpha virt. eigenvalues -- 2.06444 2.07558 2.08237 2.08783 2.10397 Alpha virt. eigenvalues -- 2.10949 2.11431 2.12135 2.12375 2.13454 Alpha virt. eigenvalues -- 2.14296 2.14666 2.16103 2.16458 2.17069 Alpha virt. eigenvalues -- 2.17633 2.19333 2.20830 2.21541 2.22008 Alpha virt. eigenvalues -- 2.22406 2.24023 2.24585 2.25197 2.26216 Alpha virt. eigenvalues -- 2.27738 2.29358 2.30888 2.31535 2.33124 Alpha virt. eigenvalues -- 2.33862 2.35500 2.36143 2.36966 2.37396 Alpha virt. eigenvalues -- 2.39184 2.40072 2.41162 2.42279 2.42995 Alpha virt. eigenvalues -- 2.44074 2.44904 2.46111 2.47043 2.47571 Alpha virt. eigenvalues -- 2.48692 2.50862 2.51305 2.51978 2.53482 Alpha virt. eigenvalues -- 2.54136 2.55915 2.56092 2.57232 2.58877 Alpha virt. eigenvalues -- 2.59885 2.60169 2.60836 2.61786 2.61855 Alpha virt. eigenvalues -- 2.63501 2.64949 2.66556 2.67360 2.68156 Alpha virt. eigenvalues -- 2.69801 2.71180 2.72166 2.72707 2.73916 Alpha virt. eigenvalues -- 2.75155 2.76310 2.77468 2.80516 2.81499 Alpha virt. eigenvalues -- 2.82803 2.84047 2.85742 2.88141 2.89354 Alpha virt. eigenvalues -- 2.89671 2.91402 2.94415 2.94641 2.94767 Alpha virt. eigenvalues -- 2.95326 2.95686 2.96535 2.97215 2.98172 Alpha virt. eigenvalues -- 2.98972 2.99461 3.00354 3.01130 3.01406 Alpha virt. eigenvalues -- 3.02218 3.02677 3.03280 3.03781 3.04360 Alpha virt. eigenvalues -- 3.07166 3.07772 3.09475 3.09528 3.10512 Alpha virt. eigenvalues -- 3.12742 3.13361 3.15065 3.15690 3.16759 Alpha virt. eigenvalues -- 3.17049 3.18618 3.19410 3.19569 3.20544 Alpha virt. eigenvalues -- 3.21222 3.21821 3.23241 3.24111 3.24631 Alpha virt. eigenvalues -- 3.24933 3.25966 3.27321 3.28964 3.29724 Alpha virt. eigenvalues -- 3.30650 3.31363 3.33152 3.33286 3.34424 Alpha virt. eigenvalues -- 3.35422 3.35814 3.36007 3.37332 3.37755 Alpha virt. eigenvalues -- 3.39197 3.39797 3.40028 3.41227 3.41901 Alpha virt. eigenvalues -- 3.42286 3.42682 3.43090 3.44648 3.45953 Alpha virt. eigenvalues -- 3.46223 3.46593 3.47066 3.47507 3.47756 Alpha virt. eigenvalues -- 3.48427 3.48719 3.49849 3.50428 3.50566 Alpha virt. eigenvalues -- 3.51241 3.51742 3.52197 3.53225 3.53903 Alpha virt. eigenvalues -- 3.54200 3.54505 3.55100 3.55601 3.55881 Alpha virt. eigenvalues -- 3.56793 3.58125 3.58629 3.59025 3.59916 Alpha virt. eigenvalues -- 3.60407 3.61186 3.62084 3.62458 3.63667 Alpha virt. eigenvalues -- 3.64196 3.64633 3.65441 3.65777 3.65999 Alpha virt. eigenvalues -- 3.67023 3.67159 3.67377 3.68237 3.68551 Alpha virt. eigenvalues -- 3.69639 3.69963 3.70459 3.71138 3.71845 Alpha virt. eigenvalues -- 3.72048 3.72265 3.72702 3.73727 3.74163 Alpha virt. eigenvalues -- 3.75006 3.75541 3.76023 3.76285 3.77081 Alpha virt. eigenvalues -- 3.78071 3.78193 3.78582 3.78732 3.80320 Alpha virt. eigenvalues -- 3.80540 3.81975 3.83237 3.83460 3.84413 Alpha virt. eigenvalues -- 3.84666 3.85122 3.85533 3.86275 3.87445 Alpha virt. eigenvalues -- 3.88222 3.89690 3.90418 3.90471 3.91847 Alpha virt. eigenvalues -- 3.92582 3.93828 3.94148 3.94619 3.95020 Alpha virt. eigenvalues -- 3.96061 3.96273 3.97894 3.98720 3.99295 Alpha virt. eigenvalues -- 3.99866 4.01498 4.03812 4.04661 4.05119 Alpha virt. eigenvalues -- 4.07603 4.07777 4.08257 4.08921 4.10382 Alpha virt. eigenvalues -- 4.11490 4.12441 4.13414 4.13732 4.14401 Alpha virt. eigenvalues -- 4.14657 4.15126 4.16139 4.17193 4.18507 Alpha virt. eigenvalues -- 4.19732 4.20015 4.22297 4.23172 4.23798 Alpha virt. eigenvalues -- 4.25262 4.26671 4.26753 4.28488 4.30050 Alpha virt. eigenvalues -- 4.32134 4.32413 4.36623 4.39049 4.39880 Alpha virt. eigenvalues -- 4.43553 4.46416 4.49011 4.51205 4.57914 Alpha virt. eigenvalues -- 4.58360 4.59350 4.61515 4.64140 4.66174 Alpha virt. eigenvalues -- 4.71960 4.75328 4.76351 4.82814 4.87531 Alpha virt. eigenvalues -- 4.88967 4.89043 4.89343 4.91213 4.93728 Alpha virt. eigenvalues -- 4.96884 5.03850 5.06668 5.09516 5.10435 Alpha virt. eigenvalues -- 5.13088 5.13822 5.14761 5.17552 5.18654 Alpha virt. eigenvalues -- 5.19653 5.20369 5.22475 5.24164 5.26592 Alpha virt. eigenvalues -- 5.28750 5.29678 5.34034 5.36157 5.37361 Alpha virt. eigenvalues -- 5.39293 5.42237 5.43999 5.49265 5.55148 Alpha virt. eigenvalues -- 5.59826 5.62049 5.68355 5.70533 5.75979 Alpha virt. eigenvalues -- 5.83589 5.88059 6.03039 6.04009 6.43317 Alpha virt. eigenvalues -- 6.50239 6.58183 6.69430 6.85331 6.90994 Alpha virt. eigenvalues -- 7.07839 7.20649 7.24598 7.35930 7.59375 Alpha virt. eigenvalues -- 8.23675 8.33528 8.34123 8.35104 8.37580 Alpha virt. eigenvalues -- 8.37948 8.42809 8.43466 8.44354 8.45251 Alpha virt. eigenvalues -- 8.47688 8.49112 8.49889 8.51122 8.51380 Alpha virt. eigenvalues -- 8.54266 8.56832 8.57592 8.57991 8.58850 Alpha virt. eigenvalues -- 8.59762 8.60458 8.61342 8.62963 8.63402 Alpha virt. eigenvalues -- 8.64343 8.65706 8.66429 8.67673 8.69892 Alpha virt. eigenvalues -- 8.73726 8.74399 8.74945 8.76686 8.77137 Alpha virt. eigenvalues -- 8.78616 8.78742 8.81524 8.82832 8.83922 Alpha virt. eigenvalues -- 8.84825 8.86039 8.86560 8.89045 8.91419 Alpha virt. eigenvalues -- 8.91728 8.93955 8.95442 8.97980 8.98599 Alpha virt. eigenvalues -- 9.02470 9.05505 9.15493 9.22458 9.26575 Alpha virt. eigenvalues -- 9.28687 9.32613 9.35676 9.58180 9.65894 Alpha virt. eigenvalues -- 9.83305 9.87849 17.41602 17.80702 17.92247 Alpha virt. eigenvalues -- 23.76837 23.79338 23.92328 23.97975 24.05063 Alpha virt. eigenvalues -- 24.07752 24.09347 24.10166 24.10813 24.13015 Alpha virt. eigenvalues -- 24.13780 24.14574 24.16313 24.17429 24.20952 Alpha virt. eigenvalues -- 24.23336 24.24972 24.26111 24.27444 24.32018 Alpha virt. eigenvalues -- 24.32669 24.36280 35.67699 35.69154 35.79837 Alpha virt. eigenvalues -- 35.80726 35.94260 50.23126 66.91027 66.94714 Alpha virt. eigenvalues -- 189.39106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.213426 -0.006099 0.000007 0.018949 -0.009452 -0.005416 2 F -0.006099 9.295281 0.000167 -0.004174 -0.000058 -0.001641 3 F 0.000007 0.000167 9.343498 0.003062 0.000660 0.000082 4 O 0.018949 -0.004174 0.003062 8.382667 0.038199 -0.031391 5 N -0.009452 -0.000058 0.000660 0.038199 6.712267 -0.208862 6 N -0.005416 -0.001641 0.000082 -0.031391 -0.208862 7.400615 7 N 0.000374 -0.000240 0.000869 -0.004821 0.037267 -0.026625 8 N -0.204179 -0.000093 -0.000023 0.017881 -0.009118 0.010014 9 N 0.000042 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004937 -0.002470 0.000965 0.013833 -0.015130 0.277622 11 C -0.010815 -0.005561 -0.010620 -0.025470 0.314860 -0.114694 12 C 0.138679 -0.080871 -0.000927 -0.011534 -0.276562 -0.063396 13 C 0.072393 -0.121557 -0.033785 0.194886 -0.093867 -0.027193 14 C 0.154263 -0.026369 0.003680 -0.093694 0.009091 -0.005482 15 C -0.079791 -0.030511 -0.003639 0.110370 -0.003535 0.000983 16 C -0.990870 0.025321 0.000119 -0.036518 0.018343 0.004331 17 C -2.751478 -0.002381 -0.000004 -0.056763 0.007395 0.019974 18 C 2.302919 0.005503 0.000016 -0.009606 -0.001700 -0.012052 19 C -0.013035 -0.000000 -0.000000 -0.000217 -0.000183 0.000230 20 C 0.263791 -0.000045 -0.000002 0.011291 -0.000406 0.001687 21 C -0.197984 -0.000017 -0.000000 0.000922 0.000081 0.002218 22 C -0.027590 -0.000002 -0.000000 0.002487 -0.000241 0.000533 23 C -0.026536 -0.000001 0.000000 0.000928 -0.000716 0.000575 24 C -0.046055 -0.000002 0.000002 -0.007140 0.001465 -0.002032 25 C 0.286379 0.000092 -0.000002 0.020241 -0.002201 -0.008307 26 C -0.025519 0.011585 -0.065563 -0.071244 0.035675 0.065371 27 C 0.037654 0.028643 -0.019041 -0.052059 0.116173 0.024250 28 C 0.018065 -0.001509 0.260581 0.066971 0.037147 -0.010124 29 C -0.005300 0.085518 -0.168859 0.025833 0.022750 0.008810 30 C -0.026649 0.035620 0.029939 -0.009647 0.026246 -0.015847 31 C -0.091616 0.121064 0.020094 -0.046931 0.078669 -0.013258 32 H 0.000357 -0.000062 -0.000013 0.001282 0.014935 -0.041308 33 H -0.000645 0.003256 -0.001059 -0.001326 -0.053319 0.007105 34 H 0.004170 -0.002156 0.000594 0.079113 -0.076495 0.110216 35 H -0.155674 0.019946 0.000168 -0.012262 -0.003991 -0.005049 36 H -0.191460 -0.000044 -0.000000 -0.000061 -0.000574 0.000570 37 H 0.011032 0.000004 0.000000 -0.000259 0.000137 -0.000206 38 H 0.000323 -0.000000 -0.000000 0.000031 0.000009 0.000010 39 H -0.000125 0.000000 -0.000000 -0.000259 -0.000085 0.000418 40 H 0.005789 0.000049 -0.000010 0.002022 0.003612 -0.008993 41 H -0.000401 -0.001358 -0.022354 -0.004715 0.012101 -0.014739 42 H 0.000014 -0.001388 -0.011168 -0.000459 -0.000037 -0.000181 43 H 0.000925 -0.021530 -0.001498 0.000146 -0.001340 0.000152 44 H 0.001744 0.004207 -0.000120 0.007635 0.020019 -0.017396 45 H -0.069223 -0.004325 0.000031 -0.005711 -0.113120 0.051708 46 H -0.007366 -0.001300 0.000754 -0.021994 -0.002356 0.001934 47 H 0.012760 0.000351 -0.000198 -0.001626 -0.000409 0.000405 48 H 0.006461 0.003050 -0.001210 0.006284 0.001711 -0.001801 7 8 9 10 11 12 1 S 0.000374 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0.000029 18 C 0.002294 -0.005927 -0.005169 0.007489 0.000910 -0.000027 19 C 0.004715 -0.056731 -0.043368 -0.007438 0.000009 0.000000 20 C -0.040081 0.021690 0.015346 -0.040049 -0.001050 0.000000 21 C 0.389826 -0.023372 0.000397 -0.008787 0.000016 0.000000 22 C -0.026368 0.393708 0.014337 -0.015784 -0.000104 0.000000 23 C -0.004162 -0.010810 -0.011437 -0.013531 -0.000184 -0.000000 24 C -0.001961 0.006300 0.395590 0.011419 0.000085 -0.000001 25 C 0.009580 -0.001903 -0.043163 0.390565 -0.000148 -0.000007 26 C 0.000855 -0.000044 -0.000139 0.009770 -0.026048 -0.007217 27 C 0.000157 -0.000007 -0.000046 0.000801 0.449292 -0.000092 28 C 0.000001 0.000000 -0.000016 -0.000247 -0.063329 -0.058867 29 C 0.000002 0.000000 0.000001 0.000002 -0.035349 0.388195 30 C 0.000007 -0.000001 -0.000004 0.000217 0.029943 -0.039226 31 C 0.000060 -0.000007 -0.000013 0.002046 0.017586 0.014583 32 H -0.000023 0.000006 -0.000002 -0.000131 -0.000332 -0.000002 33 H -0.000000 0.000000 0.000004 -0.000139 -0.002132 -0.000262 34 H -0.001026 0.000151 0.001180 -0.033069 -0.032068 -0.000280 35 H -0.000237 -0.000003 0.000026 -0.002551 -0.001780 -0.000277 36 H -0.034228 0.001674 -0.000224 -0.000974 0.000069 0.000000 37 H 0.686358 -0.012245 0.001746 -0.002382 0.000005 -0.000000 38 H -0.012245 0.617663 -0.000887 0.001823 -0.000001 0.000000 39 H 0.001746 -0.000887 0.610043 -0.013811 -0.000038 -0.000000 40 H -0.002382 0.001823 -0.013811 0.698872 0.001609 0.000006 41 H 0.000005 -0.000001 -0.000038 0.001609 0.650103 0.002209 42 H -0.000000 0.000000 -0.000000 0.000006 0.002209 0.638240 43 H -0.000000 0.000000 -0.000000 0.000001 0.001360 0.005061 44 H 0.000281 -0.000010 -0.000002 0.000792 0.001013 -0.000127 45 H 0.000772 -0.000170 0.000051 -0.004767 -0.005598 -0.000226 46 H 0.000472 -0.000044 0.000297 -0.007194 -0.002614 -0.000163 47 H -0.000505 0.000039 -0.000063 0.002005 0.000005 0.000064 48 H 0.000008 0.000001 -0.000025 0.001023 0.000245 -0.000347 43 44 45 46 47 48 1 S 0.000925 0.001744 -0.069223 -0.007366 0.012760 0.006461 2 F -0.021530 0.004207 -0.004325 -0.001300 0.000351 0.003050 3 F -0.001498 -0.000120 0.000031 0.000754 -0.000198 -0.001210 4 O 0.000146 0.007635 -0.005711 -0.021994 -0.001626 0.006284 5 N -0.001340 0.020019 -0.113120 -0.002356 -0.000409 0.001711 6 N 0.000152 -0.017396 0.051708 0.001934 0.000405 -0.001801 7 N 0.000191 -0.005515 0.004410 -0.000086 0.000073 0.000171 8 N -0.000096 0.014239 -0.037917 -0.008819 0.006288 0.005244 9 N -0.000000 -0.000000 -0.000006 0.000000 0.000000 -0.000000 10 C -0.000085 0.001301 -0.030170 -0.001454 0.000344 0.000983 11 C 0.000705 0.045383 0.012090 0.004806 -0.001265 -0.006447 12 C 0.003798 0.415131 0.217040 -0.004704 -0.026068 0.012080 13 C 0.008659 -0.124918 -0.024756 -0.004570 -0.018755 0.009439 14 C -0.002414 0.024251 0.059253 0.022293 -0.059149 -0.114550 15 C 0.004225 0.001405 -0.073173 0.290853 0.508098 0.477978 16 C -0.003019 -0.010219 0.178844 0.028271 0.006203 -0.063263 17 C 0.000014 -0.013056 0.068488 -0.002934 0.008142 -0.010906 18 C -0.000593 0.010321 -0.095151 -0.022554 -0.026978 0.004063 19 C 0.000000 0.000055 0.001510 0.000171 -0.000059 -0.000012 20 C -0.000012 -0.000643 0.002928 -0.002826 -0.003013 0.002201 21 C -0.000012 -0.000537 -0.001569 0.002016 -0.002464 0.000043 22 C -0.000000 -0.000134 -0.001930 0.000380 -0.000260 0.000080 23 C 0.000001 0.000037 0.003677 0.000883 -0.000288 -0.000108 24 C 0.000005 0.000519 0.005646 0.000369 0.001576 -0.001170 25 C 0.000016 0.001799 -0.012512 0.006363 0.002113 -0.001533 26 C -0.001362 -0.011241 -0.033854 0.033764 0.012524 0.009423 27 C 0.008932 -0.005225 0.010703 0.017388 -0.007422 0.025669 28 C -0.014523 -0.000574 0.004092 -0.005764 -0.008054 -0.001393 29 C -0.091035 0.009650 -0.000810 -0.001266 0.001218 0.008716 30 C 0.383847 0.030936 -0.009864 0.002124 0.003511 0.009275 31 C -0.006129 0.005609 -0.025619 -0.003224 0.007413 0.041407 32 H -0.000029 0.001589 -0.004406 -0.000115 0.000017 0.000036 33 H 0.000034 -0.020820 0.017206 0.000199 -0.000246 -0.000401 34 H 0.000123 -0.009385 0.028452 0.010833 0.002420 -0.006708 35 H -0.006834 -0.022926 0.022659 0.008779 -0.034922 -0.023194 36 H -0.000002 -0.000968 -0.001275 -0.000839 0.001647 -0.000429 37 H -0.000000 0.000281 0.000772 0.000472 -0.000505 0.000008 38 H 0.000000 -0.000010 -0.000170 -0.000044 0.000039 0.000001 39 H -0.000000 -0.000002 0.000051 0.000297 -0.000063 -0.000025 40 H 0.000001 0.000792 -0.004767 -0.007194 0.002005 0.001023 41 H 0.001360 0.001013 -0.005598 -0.002614 0.000005 0.000245 42 H 0.005061 -0.000127 -0.000226 -0.000163 0.000064 -0.000347 43 H 0.665414 -0.002816 0.000706 0.000316 0.000209 -0.001292 44 H -0.002816 0.710857 -0.109728 -0.002845 0.001019 0.003396 45 H 0.000706 -0.109728 0.821705 0.010161 -0.005576 -0.006937 46 H 0.000316 -0.002845 0.010161 0.643289 -0.024923 -0.035414 47 H 0.000209 0.001019 -0.005576 -0.024923 0.588956 -0.004450 48 H -0.001292 0.003396 -0.006937 -0.035414 -0.004450 0.605474 Mulliken charges: 1 1 S -0.612175 2 F -0.323893 3 F -0.325192 4 O -0.495150 5 N 0.364942 6 N -0.353816 7 N -0.410557 8 N -0.143583 9 N -0.245167 10 C 0.294933 11 C 0.214385 12 C -0.336562 13 C -0.223814 14 C -0.098330 15 C -0.350020 16 C 1.009946 17 C 0.581466 18 C -0.253718 19 C -0.654889 20 C 0.586272 21 C -0.122627 22 C -0.217954 23 C 0.836830 24 C -0.368075 25 C 0.008497 26 C 0.310267 27 C -0.189209 28 C 0.007560 29 C 0.076226 30 C -0.218661 31 C 0.279944 32 H 0.022298 33 H 0.041450 34 H 0.477191 35 H 0.088109 36 H 0.026616 37 H 0.016525 38 H 0.063757 39 H 0.079745 40 H -0.017970 41 H 0.048917 42 H 0.068340 43 H 0.069783 44 H 0.046020 45 H 0.156265 46 H 0.078652 47 H 0.059294 48 H 0.047131 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.612175 2 F -0.323893 3 F -0.325192 4 O -0.017958 5 N 0.364942 6 N -0.353816 7 N -0.410557 8 N -0.143583 9 N -0.245167 10 C 0.317231 11 C 0.255836 12 C -0.134278 13 C -0.223814 14 C -0.010221 15 C -0.164944 16 C 1.009946 17 C 0.608082 18 C -0.253718 19 C -0.654889 20 C 0.586272 21 C -0.106103 22 C -0.154196 23 C 0.836830 24 C -0.288330 25 C -0.009473 26 C 0.310267 27 C -0.140292 28 C 0.007560 29 C 0.144566 30 C -0.148878 31 C 0.279944 Electronic spatial extent (au): = 99915.7483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3283 Y= 0.5755 Z= -2.9230 Tot= 10.7494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.5025 YY= -199.5897 ZZ= -234.1927 XY= -84.0629 XZ= -78.2403 YZ= -6.6114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2591 YY= 13.1719 ZZ= -21.4310 XY= -84.0629 XZ= -78.2403 YZ= -6.6114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -296.8515 YYY= -5180.6698 ZZZ= -3931.5218 XYY= -883.7161 XXY= -1710.3439 XXZ= -1221.2567 XZZ= -902.5865 YZZ= -1591.3547 YYZ= -1221.1887 XYZ= -479.2215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4199.8807 YYYY= -94984.8730 ZZZZ= -59466.2420 XXXY= -2192.3219 XXXZ= -2794.2300 YYYX= -10548.3055 YYYZ= -27535.5376 ZZZX= -11521.2462 ZZZY= -24379.2842 XXYY= -16458.9641 XXZZ= -10942.4731 YYZZ= -22158.3150 XXYZ= -8541.8681 YYXZ= -4314.5593 ZZXY= -4821.1549 N-N= 3.121499189373D+03 E-N=-1.045127430059D+04 KE= 1.790024921774D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\13-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=carbontetrachloride)\\gaussian in put\\0,1\S,0,-2.973656,7.928279,6.666319\F,0,-2.012113,10.806893,2.820 638\F,0,2.347905,9.40831,-0.072988\O,0,1.087448,8.426209,4.446915\N,0, 1.127631,11.186065,5.097248\N,0,2.117674,10.906726,5.974718\N,0,2.7374 76,12.579333,4.591065\N,0,-0.487023,7.38263,6.488853\N,0,3.761087,4.25 2818,12.000359\C,0,3.055655,11.765392,5.631072\C,0,1.519837,12.182345, 4.282811\C,0,-0.105017,10.428598,5.106131\C,0,-0.056475,9.192655,4.168 626\C,0,-1.346591,8.33183,4.367068\C,0,-1.353568,7.107247,3.441441\C,0 ,-1.470732,7.876743,5.798026\C,0,-2.19037,7.236002,8.031303\C,0,-0.870 756,7.018998,7.765157\C,0,2.981817,4.724039,11.286736\C,0,0.123773,6.4 37855,8.684459\C,0,-0.112314,6.381012,10.061837\C,0,0.818445,5.818454, 10.917097\C,0,2.013415,5.306791,10.403158\C,0,2.264289,5.36697,9.03023 2\C,0,1.324787,5.928705,8.182393\C,0,0.058013,9.654066,2.719148\C,0,1. 168238,9.311352,1.951939\C,0,1.265844,9.754676,0.644578\C,0,0.293957,1 0.539133,0.050132\C,0,-0.81877,10.888943,0.804418\C,0,-0.913276,10.444 072,2.109442\H,0,4.001446,11.812009,6.152017\H,0,0.892625,12.581561,3. 498826\H,0,0.947403,8.008153,5.317032\H,0,-2.20816,8.960438,4.132026\H ,0,-2.740297,7.011966,8.9324\H,0,-1.024622,6.795543,10.475504\H,0,0.62 9739,5.780211,11.983583\H,0,3.192162,4.971596,8.633582\H,0,1.514542,5. 971128,7.11716\H,0,1.950672,8.702553,2.38367\H,0,0.410659,10.86525,-0. 976107\H,0,-1.614021,11.500593,0.395483\H,0,-0.926962,11.085925,4.8221 63\H,0,-0.255349,10.104998,6.135543\H,0,-0.463379,6.500807,3.615252\H, 0,-2.237255,6.493078,3.627234\H,0,-1.365192,7.414062,2.394265\\Version =ES64L-G16RevA.03\HF=-1795.2031661\RMSD=3.937e-09\PG=C01 [X(C22H17F2N5 O1S1)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 1 days 9 hours 33 minutes 23.9 seconds. Elapsed time: 0 days 8 hours 23 minutes 59.8 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 02:32:00 2024.