Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_chloroform_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-31157.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= 31159. 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 8-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chlor oform) ---------------------------------------------------------------------- 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=7,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 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 -2.89028 8.11914 6.73252 F -1.80377 10.9405 2.99606 F 2.38983 9.34999 -0.06123 O 1.18474 8.32088 4.46077 N 1.09298 11.28448 4.95149 N 2.38036 11.05187 5.31809 N 2.22025 12.96941 4.10003 N -0.46367 7.30694 6.52971 N 3.53981 3.96405 12.1034 C 3.00385 12.09369 4.78339 C 1.02406 12.41938 4.22371 C 0.04583 10.3241 5.21589 C 0.05665 9.13173 4.22325 C -1.25723 8.30365 4.40764 C -1.27019 7.07925 3.49359 C -1.41189 7.88354 5.83944 C -2.15758 7.39268 8.09964 C -0.86269 7.02391 7.81893 C 2.79018 4.48667 11.37427 C 0.07171 6.37619 8.74088 C -0.23865 6.21987 10.10129 C 0.64579 5.60136 10.96685 C 1.8758 5.12281 10.48694 C 2.1988 5.27664 9.13031 C 1.30463 5.89601 8.27303 C 0.1694 9.63357 2.79355 C 1.24358 9.25148 1.9886 C 1.34294 9.73642 0.69325 C 0.40754 10.60238 0.14727 C -0.66447 10.99618 0.9411 C -0.76095 10.5099 2.23435 H 4.07035 12.22734 4.90223 H 0.0907 12.79865 3.82936 H 1.03228 7.88279 5.3167 H -2.09917 8.95371 4.14917 H -2.71483 7.26442 9.01637 H -1.1791 6.59565 10.4922 H 0.39691 5.48794 12.01653 H 3.14857 4.90746 8.75816 H 1.55245 6.00948 7.22328 H 1.99706 8.5811 2.38197 H 0.52107 10.96046 -0.86928 H -1.42184 11.67835 0.57219 H -0.90744 10.85514 5.1708 H 0.18178 9.94558 6.23184 H -0.40754 6.44208 3.70169 H -2.17927 6.49277 3.64479 H -1.22869 7.38141 2.44397 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803773 10.940495 2.996055 3 9 0 2.389826 9.349993 -0.061228 4 8 0 1.184743 8.320881 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270193 7.079250 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818928 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304630 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342938 9.736415 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227337 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032283 7.882794 5.316701 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714832 7.264421 9.016370 37 1 0 -1.179101 6.595646 10.492200 38 1 0 0.396905 5.487939 12.016531 39 1 0 3.148572 4.907456 8.758165 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521068 10.960456 -0.869284 43 1 0 -1.421843 11.678355 0.572187 44 1 0 -0.907441 10.855143 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407541 6.442084 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228692 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390529 3.511872 5.527332 3.005356 0.000000 6 N 6.195252 4.786569 5.642125 3.102068 1.358620 7 N 7.521478 4.639829 5.517700 4.776115 2.198798 8 N 2.566949 5.242647 7.467061 2.832994 4.553548 9 N 9.351854 12.655766 13.353242 9.107037 10.522620 10 C 7.371355 5.257153 5.601360 4.200873 2.081944 11 C 6.333108 3.419194 5.444917 4.108494 1.349967 12 C 3.972751 2.954428 5.855868 2.424919 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767845 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712778 6.225652 9.545144 5.027333 5.968513 18 C 2.547732 6.283741 8.836650 4.141417 5.495394 19 C 8.185857 11.530425 12.433131 8.066909 9.504884 20 C 3.980545 7.573193 9.575707 4.831143 6.284405 21 C 4.689026 8.672843 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777623 7.072151 8.287486 23 C 6.766773 10.173404 11.375290 6.857112 8.319874 24 C 6.303004 9.258989 10.055498 5.665711 7.401318 25 C 4.991266 7.934450 9.086667 4.519702 6.333490 26 C 5.212536 2.375384 3.627741 2.352383 2.869705 27 C 6.393412 3.626859 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347046 4.027777 4.537798 29 C 7.772224 3.622123 2.354021 4.941209 4.900573 30 C 6.839012 2.350311 3.611551 4.792170 4.388053 31 C 5.521166 1.361284 4.067239 3.678920 3.379329 32 H 8.287189 6.308307 5.978225 4.876678 3.123475 33 H 6.261981 2.781400 5.684708 4.652532 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827726 2.316082 6.167298 3.358816 4.033116 36 H 2.444854 7.112506 10.621202 6.089029 6.869032 37 H 4.402769 8.686778 11.475997 6.703904 7.605723 38 H 6.756448 10.767652 12.835866 8.107759 9.165110 39 H 7.133432 9.701814 9.904217 5.828867 7.706017 40 H 4.942602 7.310854 8.057563 3.620670 5.761755 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803279 4.510668 2.595920 5.984756 5.857772 43 H 7.264569 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353767 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695733 2.604274 2.064520 46 H 4.261739 4.762676 5.517311 2.577102 5.221342 47 H 3.561550 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647274 4.821305 3.282496 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720893 0.000000 9 N 9.880384 12.119894 7.633396 0.000000 10 C 1.326661 1.359377 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082996 12 C 2.447473 3.601515 3.330016 10.004798 3.473955 13 C 3.207065 4.407287 2.986697 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459075 8.140165 2.311142 7.761824 7.728998 18 C 5.744220 7.660534 1.378913 6.863048 7.061680 19 C 8.941316 11.189118 6.481600 1.169066 10.067379 20 C 6.237571 8.344115 2.458080 5.399326 7.546450 21 C 7.286040 9.360427 3.740118 4.834659 8.561281 22 C 8.038986 10.194135 4.881402 3.513952 9.270705 23 C 7.881969 10.123270 5.089520 2.593180 9.077238 24 C 6.922374 9.191461 4.239566 3.515749 8.125022 25 C 6.039190 8.263499 2.856004 4.837379 7.312744 26 C 3.643246 4.128039 4.446671 11.409490 4.248030 27 C 3.952120 4.385782 5.226630 11.642116 4.357478 28 C 4.918928 4.777876 6.574990 12.974515 5.004461 29 C 5.552609 4.951068 7.235638 14.029525 5.518918 30 C 5.332184 4.711062 6.699509 13.846437 5.424419 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148737 6.885949 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443891 5.363326 2.010192 8.228217 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347316 9.004021 3.354551 7.716395 8.599028 37 H 7.700593 9.645744 4.088898 5.638207 8.961925 38 H 8.930877 11.043917 5.844187 3.493942 10.136590 39 H 7.083652 9.357095 4.875632 3.497670 8.213511 40 H 5.453525 7.657766 2.495829 5.652341 6.713962 41 H 3.856479 4.717924 4.988229 10.872143 4.372495 42 H 6.461343 5.622916 8.310418 15.045035 6.277033 43 H 6.113334 5.232334 7.451141 14.734226 6.123192 44 H 3.296974 3.924174 3.825353 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624529 7.047695 2.957847 9.607865 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895606 6.772262 4.157421 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515286 1.500156 2.483935 17 C 7.100243 4.665222 4.790985 3.907863 4.701209 18 C 6.752524 4.300292 4.268138 3.664741 4.344840 19 C 10.824860 8.918111 8.954651 8.915428 9.236509 20 C 7.604729 5.292654 5.291704 4.925257 5.461589 21 C 8.635639 6.386919 6.566385 6.147952 6.742716 22 C 9.596795 7.465776 7.634574 7.344875 7.855235 23 C 9.653682 7.627993 7.656016 7.542656 7.914030 24 C 8.744910 6.740535 6.597703 6.588671 6.859727 25 C 7.683108 5.526185 5.331796 5.225053 5.556328 26 C 3.246001 2.521869 1.519405 2.531645 3.014472 27 C 3.883236 3.605629 2.533141 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089122 4.347358 5.119208 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714282 31 C 3.284798 3.094347 2.554123 3.136399 3.689768 32 H 3.126838 4.462891 5.114054 6.634985 7.550392 33 H 1.081906 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499082 3.044798 35 H 4.665939 2.759871 2.164427 1.094639 2.151881 36 H 7.970105 5.605940 5.843113 4.944191 5.711596 37 H 8.835374 6.575812 6.874485 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208182 40 H 7.096724 4.991544 4.581051 4.591885 4.798154 41 H 4.367045 3.856999 2.731054 3.843269 3.763801 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690578 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191473 2.778791 2.164667 1.092452 47 H 6.761743 4.700907 3.506856 2.170569 1.092352 48 H 5.798581 4.238801 2.807414 2.169643 1.093043 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226876 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723098 3.010713 2.499012 3.714601 1.404093 22 C 5.977690 4.391885 3.769426 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951561 3.761030 2.451353 2.425935 25 C 4.153570 3.775847 2.485082 3.716283 1.403405 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587199 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813137 29 C 6.565298 8.951097 8.559978 13.004779 9.582454 30 C 5.851571 8.152258 7.944984 12.773383 9.095204 31 C 4.507566 6.787434 6.584071 11.507730 7.753432 32 H 7.057045 8.507905 7.740648 10.170744 8.059786 33 H 5.518747 7.246698 7.083313 11.545645 8.085255 34 H 2.499449 4.261480 3.254188 7.163656 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601570 2.937631 37 H 4.833329 2.705002 2.725786 4.580504 2.163292 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166948 6.337469 9.912357 7.000304 42 H 7.629593 10.017275 9.638269 14.034362 10.657042 43 H 6.491891 8.693150 8.630863 13.643548 9.852466 44 H 3.087391 4.704210 4.657568 9.628750 5.810779 45 H 2.635486 3.934286 3.485102 7.940277 4.364389 46 H 2.767035 4.827865 4.182984 8.539177 5.062356 47 H 2.709160 4.544883 4.408954 9.405560 5.572301 48 H 3.437283 5.731459 5.399259 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414356 2.788826 2.413604 1.384946 0.000000 26 C 8.076064 9.126252 9.080037 7.953351 6.729251 27 C 8.786544 9.710291 9.469293 8.228963 7.124396 28 C 10.167529 11.096466 10.839085 9.581548 8.497251 29 C 10.895242 11.921837 11.793654 10.595614 9.433061 30 C 10.339413 11.460216 11.492285 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038098 9.613051 9.299430 8.348144 7.687471 33 H 9.095378 10.151500 10.316425 9.440593 8.298576 34 H 5.222339 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077985 8.404973 7.536915 6.159677 36 H 2.898210 4.226577 5.274752 5.301697 4.310590 37 H 1.085575 2.131699 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873536 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396350 3.873356 3.397385 2.142795 1.084555 41 H 8.376253 9.187216 8.812780 7.516664 6.511050 42 H 11.975129 12.993442 12.840457 11.623785 10.480674 43 H 11.045303 12.216956 12.334993 11.284167 10.008606 44 H 6.800198 7.975522 8.298643 7.513061 6.253807 45 H 5.387974 6.442661 6.650920 5.853925 4.671860 46 H 6.405685 7.389110 7.279687 6.133613 4.911916 47 H 6.747354 7.898613 8.070648 7.123011 5.823592 48 H 7.807941 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395643 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828090 2.431948 1.386708 0.000000 30 C 2.446142 2.789601 2.382879 1.390838 0.000000 31 C 1.395059 2.379525 2.720221 2.393700 1.385020 32 H 5.137270 5.033450 5.599908 6.218224 6.294824 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874473 5.631876 35 H 2.728790 3.991328 4.940052 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977576 9.129075 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415008 39 H 8.172409 8.265990 9.571940 10.681427 10.616890 40 H 5.888072 6.165054 7.521654 8.513252 8.321522 41 H 2.148823 1.082532 2.148115 3.406759 3.872005 42 H 3.911607 3.407361 2.148315 1.083742 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084010 44 H 2.881514 4.162339 5.134612 5.198933 4.239025 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681516 4.792441 5.532291 5.331662 47 H 4.013162 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133150 3.901838 4.280966 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161132 0.000000 34 H 4.429247 5.317581 5.221536 0.000000 35 H 2.806972 7.024715 4.436370 3.509413 0.000000 36 H 7.768306 9.359237 8.087264 5.301963 5.188678 37 H 9.148131 9.514221 9.191472 5.773453 6.829423 38 H 11.056751 10.465512 10.980442 7.143302 8.951945 39 H 9.446261 8.324576 9.793605 5.017468 8.071790 40 H 7.105984 7.098510 7.729703 2.723037 5.608295 41 H 3.368773 4.893388 4.849418 3.167186 4.476706 42 H 3.388084 6.892948 5.063737 6.928186 6.006459 43 H 2.136554 7.015326 3.761919 6.552819 4.547225 44 H 2.960303 5.170436 2.563785 3.552277 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338790 7.413631 6.377345 2.599425 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170202 7.589854 5.745141 3.689987 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324671 4.958388 4.304135 0.000000 40 H 4.795803 4.300090 4.958076 2.473445 0.000000 41 H 8.243228 8.933412 10.244653 7.448324 5.499930 42 H 11.038926 12.289242 14.000289 11.671776 9.542827 43 H 9.615553 11.148969 13.137812 11.564774 9.231448 44 H 5.563123 6.821612 8.796147 8.043345 5.808975 45 H 4.830383 5.587910 7.306127 6.369210 4.284221 46 H 5.851982 6.835932 8.407983 6.369380 4.053436 47 H 5.453082 6.920830 8.816594 7.552856 5.192768 48 H 6.739348 8.086654 9.892513 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955519 2.523514 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493979 6.183939 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442175 5.181588 4.690906 4.427828 4.786686 46 47 48 46 H 0.000000 47 H 1.773363 0.000000 48 H 1.771577 1.770667 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): 0.2420621 0.0696811 0.0645518 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 3124.5850350665 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.26D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.14D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3625 3407. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2441 2169. Error on total polarization charges = 0.01364 SCF Done: E(RM06L) = -1795.65900967 A.U. after 17 cycles NFock= 17 Conv=0.74D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 0.12742110D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3625 3407. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2441 2169. 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 3 New state 3 was old state 5 New state 5 was old state 6 New state 6 was old state 7 New state 7 was old state 11 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 13 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 4 was old state 7 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 110 NMult 100 NNew 10 Iteration 6 Dimension 120 NMult 110 NNew 10 Iteration 7 Dimension 130 NMult 120 NNew 10 Iteration 8 Dimension 139 NMult 130 NNew 9 Iteration 9 Dimension 148 NMult 139 NNew 9 Iteration 10 Dimension 153 NMult 148 NNew 5 Iteration 11 Dimension 158 NMult 153 NNew 5 Iteration 12 Dimension 161 NMult 158 NNew 3 Iteration 13 Dimension 166 NMult 161 NNew 5 Iteration 14 Dimension 169 NMult 166 NNew 3 Iteration 15 Dimension 172 NMult 169 NNew 3 *********************************************************************** 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 0.3547 -0.2128 0.2537 0.2355 0.0207 2 -1.0706 0.7476 -0.9948 2.6946 0.2504 3 1.2701 -0.9725 1.3307 4.3297 0.4227 4 -0.3755 -0.1304 0.4911 0.3991 0.0416 5 0.3247 -0.3946 0.6735 0.7148 0.0749 6 -0.1038 0.0743 -0.1224 0.0313 0.0033 7 -0.0279 0.0640 0.0292 0.0057 0.0006 8 -0.0747 -0.1027 0.2087 0.0597 0.0065 9 0.0588 0.0256 0.0557 0.0072 0.0008 10 -0.1174 -0.1619 0.1707 0.0691 0.0078 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0444 0.0267 -0.0318 0.0037 0.0187 2 0.1422 -0.0993 0.1321 0.0476 0.2274 3 -0.1774 0.1357 -0.1859 0.0844 0.3843 4 0.0563 0.0192 -0.0736 0.0090 0.0382 5 -0.0486 0.0591 -0.1012 0.0161 0.0682 6 0.0159 -0.0113 0.0186 0.0007 0.0030 7 0.0046 -0.0097 -0.0045 0.0001 0.0006 8 0.0115 0.0159 -0.0326 0.0014 0.0059 9 -0.0093 -0.0038 -0.0088 0.0002 0.0007 10 0.0191 0.0263 -0.0277 0.0018 0.0072 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.8414 -0.7186 0.5275 2 3.2326 2.3327 -1.6779 3 -4.4361 -2.9365 2.1002 4 -1.4202 0.1545 -0.9293 5 -2.2290 -1.0365 0.5054 6 0.4067 0.2541 -0.2061 7 -0.0963 -0.1675 -0.1547 8 -0.6468 0.1446 -0.1891 9 -0.0161 -0.0579 0.1893 10 -0.8005 -0.2019 -0.3935 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0208 0.6297 -1.1296 -0.5226 -0.7760 0.1016 2 -0.0027 -2.4208 4.3150 1.6143 2.5406 -0.0536 3 -0.0539 3.3618 -5.9628 -1.9447 -3.2342 -0.0517 4 -0.2587 0.7828 -1.1306 0.8425 0.8931 -1.1682 5 -0.1354 1.5533 -2.7846 -0.4383 -0.9530 -0.4817 6 0.0251 -0.2619 0.5474 0.1853 0.2820 0.0528 7 -0.0336 -0.4051 -0.3914 0.1322 -0.0404 0.0214 8 -0.0803 0.5431 -0.1671 0.1992 0.1083 -0.5519 9 0.0691 -0.1520 -0.3556 -0.1286 -0.1526 -0.1265 10 -0.2967 0.9143 -0.2074 0.4945 0.2502 -0.2211 <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 3.7037 -1.4286 5.3706 2.5486 88.91 2 31.0331 43.1531 -42.6811 10.5017 89.62 3 27.7228 106.3869 -144.1916 -3.3606 90.07 4 -17.6120 -34.8260 13.3694 -13.0229 93.07 5 -26.3765 81.3432 -73.4111 -6.1481 90.74 6 -0.1569 0.0862 -0.9318 -0.3342 90.92 7 2.9329 2.0839 3.2560 2.7576 49.14 8 0.5384 -2.4737 6.3516 1.4721 87.77 9 -1.8945 -3.0800 -0.4592 -1.8112 119.01 10 -30.6761 10.6829 -20.4185 -13.4706 104.35 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) 1 211.0448 -108.1358 -94.6285 2.7601 2 2447.2930 -1233.2529 -1180.4058 11.2114 3 3984.4099 -2019.4310 -1976.3974 -3.8062 4 -377.0779 14.2473 322.7150 -13.3718 5 511.8641 -289.2132 -240.7423 -6.0305 6 29.8496 -13.3432 -17.8382 -0.4439 7 -1.9035 7.5807 3.1971 2.9581 8 -34.1591 10.5011 27.9187 1.4203 9 0.6714 1.0474 -7.4607 -1.9140 10 -66.4700 -23.1192 47.4939 -14.0318 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0158 -0.0057 -0.0081 0.0295 0.0197 2 -0.1522 -0.0743 -0.1315 0.3580 0.2386 3 -0.2253 -0.1320 -0.2474 0.6046 0.4031 4 -0.0212 -0.0025 -0.0362 0.0598 0.0399 5 -0.0158 -0.0233 -0.0682 0.1073 0.0715 6 -0.0017 -0.0008 -0.0023 0.0048 0.0032 7 -0.0001 -0.0006 -0.0001 0.0009 0.0006 8 -0.0009 -0.0016 -0.0068 0.0093 0.0062 9 -0.0005 -0.0001 -0.0005 0.0011 0.0008 10 -0.0022 -0.0043 -0.0047 0.0112 0.0075 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.5816 eV 346.17 nm f=0.0207 =0.000 112 -> 114 0.64498 113 -> 114 -0.28530 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.52738747 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 3.7931 eV 326.87 nm f=0.2504 =0.000 111 -> 114 0.44964 112 -> 114 0.24379 113 -> 114 0.47583 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 3.9853 eV 311.11 nm f=0.4227 =0.000 110 -> 114 -0.10852 111 -> 114 0.53899 112 -> 114 -0.14782 113 -> 114 -0.39677 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2554 eV 291.36 nm f=0.0416 =0.000 108 -> 114 0.18930 110 -> 114 -0.20457 112 -> 115 -0.12107 113 -> 114 0.10739 113 -> 115 0.59875 113 -> 117 -0.14925 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2790 eV 289.75 nm f=0.0749 =0.000 110 -> 114 0.66076 113 -> 115 0.17399 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.3437 eV 285.43 nm f=0.0033 =0.000 109 -> 114 0.70502 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.3776 eV 283.22 nm f=0.0006 =0.000 108 -> 114 0.11703 112 -> 115 0.66979 113 -> 116 0.10520 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4419 eV 279.13 nm f=0.0065 =0.000 108 -> 114 -0.25919 113 -> 116 0.64668 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5523 eV 272.36 nm f=0.0008 =0.000 107 -> 114 0.69581 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6038 eV 269.31 nm f=0.0078 =0.000 105 -> 114 -0.12764 107 -> 114 0.10409 108 -> 114 -0.32083 111 -> 115 0.35616 113 -> 115 0.18714 113 -> 116 -0.16838 113 -> 117 0.38934 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58832 -24.53588 -24.52655 -18.97950 -14.27062 Alpha occ. eigenvalues -- -14.20615 -14.19935 -14.18173 -14.17652 -10.15163 Alpha occ. eigenvalues -- -10.14858 -10.14847 -10.13781 -10.12108 -10.11337 Alpha occ. eigenvalues -- -10.11250 -10.10629 -10.10075 -10.10055 -10.09939 Alpha occ. eigenvalues -- -10.09530 -10.09338 -10.08930 -10.08527 -10.08455 Alpha occ. eigenvalues -- -10.07907 -10.07906 -10.07665 -10.07579 -10.07322 Alpha occ. eigenvalues -- -10.05637 -7.94528 -5.85632 -5.85222 -5.84877 Alpha occ. eigenvalues -- -1.22347 -1.21700 -1.05145 -1.02224 -0.95490 Alpha occ. eigenvalues -- -0.88293 -0.87975 -0.85397 -0.85246 -0.82032 Alpha occ. eigenvalues -- -0.80182 -0.78705 -0.77672 -0.75412 -0.74275 Alpha occ. eigenvalues -- -0.73445 -0.71566 -0.70674 -0.64968 -0.63884 Alpha occ. eigenvalues -- -0.62077 -0.60904 -0.60323 -0.59624 -0.58236 Alpha occ. eigenvalues -- -0.56921 -0.56578 -0.53769 -0.53426 -0.52034 Alpha occ. eigenvalues -- -0.51439 -0.50919 -0.49763 -0.49078 -0.47437 Alpha occ. eigenvalues -- -0.46460 -0.45596 -0.44820 -0.44694 -0.43684 Alpha occ. eigenvalues -- -0.43547 -0.43338 -0.42544 -0.41806 -0.41421 Alpha occ. eigenvalues -- -0.41153 -0.41011 -0.40527 -0.40273 -0.39782 Alpha occ. eigenvalues -- -0.38808 -0.38547 -0.38291 -0.37961 -0.36189 Alpha occ. eigenvalues -- -0.35847 -0.35784 -0.35427 -0.34551 -0.34187 Alpha occ. eigenvalues -- -0.33697 -0.33691 -0.33381 -0.32564 -0.32057 Alpha occ. eigenvalues -- -0.31404 -0.31113 -0.28938 -0.28268 -0.27472 Alpha occ. eigenvalues -- -0.27001 -0.26702 -0.26140 -0.25935 -0.25628 Alpha occ. eigenvalues -- -0.24256 -0.23218 -0.22260 Alpha virt. eigenvalues -- -0.09975 -0.07222 -0.05949 -0.05397 -0.04114 Alpha virt. eigenvalues -- -0.03452 -0.02742 -0.01310 -0.01157 -0.00729 Alpha virt. eigenvalues -- -0.00341 -0.00031 0.00330 0.00464 0.00729 Alpha virt. eigenvalues -- 0.00877 0.01619 0.01995 0.02060 0.02292 Alpha virt. eigenvalues -- 0.02615 0.02969 0.03637 0.04008 0.04042 Alpha virt. eigenvalues -- 0.04562 0.04846 0.04992 0.05017 0.05518 Alpha virt. eigenvalues -- 0.05760 0.05938 0.06354 0.06385 0.06842 Alpha virt. eigenvalues -- 0.07103 0.07390 0.07634 0.07874 0.08106 Alpha virt. eigenvalues -- 0.08407 0.08621 0.09047 0.09340 0.09382 Alpha virt. eigenvalues -- 0.09757 0.10188 0.10291 0.10383 0.10486 Alpha virt. eigenvalues -- 0.10791 0.11031 0.11308 0.11407 0.11758 Alpha virt. eigenvalues -- 0.11802 0.11854 0.12007 0.12322 0.12370 Alpha virt. eigenvalues -- 0.12607 0.12781 0.12940 0.13018 0.13236 Alpha virt. eigenvalues -- 0.13516 0.13612 0.13702 0.14015 0.14173 Alpha virt. eigenvalues -- 0.14267 0.14464 0.14814 0.14842 0.15108 Alpha virt. eigenvalues -- 0.15178 0.15468 0.15810 0.16082 0.16214 Alpha virt. eigenvalues -- 0.16402 0.16696 0.16805 0.16960 0.17086 Alpha virt. eigenvalues -- 0.17280 0.17488 0.17626 0.17824 0.18201 Alpha virt. eigenvalues -- 0.18323 0.18584 0.18716 0.18845 0.19454 Alpha virt. eigenvalues -- 0.19505 0.19740 0.19995 0.20278 0.20467 Alpha virt. eigenvalues -- 0.20661 0.20856 0.21291 0.21537 0.21908 Alpha virt. eigenvalues -- 0.21987 0.22142 0.22398 0.22619 0.22793 Alpha virt. eigenvalues -- 0.22945 0.23286 0.23372 0.23590 0.23733 Alpha virt. eigenvalues -- 0.23981 0.24177 0.24300 0.24344 0.24851 Alpha virt. eigenvalues -- 0.24985 0.25177 0.25482 0.25756 0.25859 Alpha virt. eigenvalues -- 0.26085 0.26168 0.26469 0.26574 0.26846 Alpha virt. eigenvalues -- 0.26921 0.27083 0.27249 0.27539 0.27800 Alpha virt. eigenvalues -- 0.27963 0.28087 0.28292 0.28975 0.29203 Alpha virt. eigenvalues -- 0.29334 0.29504 0.29555 0.29693 0.29901 Alpha virt. eigenvalues -- 0.30098 0.30454 0.30599 0.30831 0.30954 Alpha virt. eigenvalues -- 0.31416 0.31828 0.31998 0.32164 0.32710 Alpha virt. eigenvalues -- 0.32988 0.33232 0.33900 0.33982 0.34155 Alpha virt. eigenvalues -- 0.34203 0.34825 0.34897 0.35301 0.35670 Alpha virt. eigenvalues -- 0.35926 0.36097 0.36801 0.36916 0.37159 Alpha virt. eigenvalues -- 0.37571 0.37835 0.38101 0.38353 0.38636 Alpha virt. eigenvalues -- 0.38897 0.39234 0.39457 0.39905 0.40104 Alpha virt. eigenvalues -- 0.40242 0.40589 0.40700 0.41169 0.41684 Alpha virt. eigenvalues -- 0.42232 0.42390 0.42606 0.43191 0.43324 Alpha virt. eigenvalues -- 0.43678 0.43952 0.44064 0.44238 0.44535 Alpha virt. eigenvalues -- 0.44821 0.45283 0.45372 0.45862 0.46242 Alpha virt. eigenvalues -- 0.46636 0.46999 0.47145 0.47425 0.47565 Alpha virt. eigenvalues -- 0.48080 0.48383 0.48756 0.48964 0.49310 Alpha virt. eigenvalues -- 0.49554 0.50060 0.50295 0.50654 0.50842 Alpha virt. eigenvalues -- 0.51330 0.51500 0.51884 0.52254 0.52859 Alpha virt. eigenvalues -- 0.53233 0.53954 0.54020 0.54410 0.54453 Alpha virt. eigenvalues -- 0.54621 0.55241 0.55644 0.56093 0.56554 Alpha virt. eigenvalues -- 0.56977 0.57360 0.57635 0.57847 0.58131 Alpha virt. eigenvalues -- 0.58291 0.59113 0.59186 0.59421 0.59613 Alpha virt. eigenvalues -- 0.59973 0.60451 0.60831 0.60959 0.61219 Alpha virt. eigenvalues -- 0.61547 0.61889 0.62292 0.62466 0.63030 Alpha virt. eigenvalues -- 0.63566 0.63707 0.63990 0.64133 0.64462 Alpha virt. eigenvalues -- 0.64768 0.65369 0.65651 0.66150 0.66411 Alpha virt. eigenvalues -- 0.66906 0.67327 0.67529 0.67637 0.67829 Alpha virt. eigenvalues -- 0.68326 0.68669 0.68871 0.69230 0.69696 Alpha virt. eigenvalues -- 0.70240 0.70572 0.70838 0.71299 0.71498 Alpha virt. eigenvalues -- 0.71709 0.72074 0.72269 0.72898 0.73036 Alpha virt. eigenvalues -- 0.73252 0.73632 0.73996 0.74471 0.74847 Alpha virt. eigenvalues -- 0.75363 0.75546 0.75725 0.76108 0.76130 Alpha virt. eigenvalues -- 0.76587 0.76799 0.77197 0.77652 0.77797 Alpha virt. eigenvalues -- 0.78386 0.78786 0.79048 0.79742 0.80092 Alpha virt. eigenvalues -- 0.80275 0.80461 0.80995 0.81248 0.81516 Alpha virt. eigenvalues -- 0.81782 0.82195 0.82245 0.82957 0.82994 Alpha virt. eigenvalues -- 0.83323 0.83802 0.84104 0.84388 0.85177 Alpha virt. eigenvalues -- 0.85484 0.85988 0.86312 0.86624 0.86966 Alpha virt. eigenvalues -- 0.87005 0.87261 0.87405 0.87646 0.87993 Alpha virt. eigenvalues -- 0.88160 0.88379 0.89058 0.89227 0.89635 Alpha virt. eigenvalues -- 0.89926 0.90507 0.90700 0.91173 0.91573 Alpha virt. eigenvalues -- 0.91924 0.92080 0.92417 0.92845 0.93522 Alpha virt. eigenvalues -- 0.93604 0.93910 0.94276 0.94662 0.94727 Alpha virt. eigenvalues -- 0.95067 0.95910 0.96088 0.96197 0.96903 Alpha virt. eigenvalues -- 0.97259 0.98025 0.98296 0.98609 0.98846 Alpha virt. eigenvalues -- 0.99232 0.99772 1.00119 1.00283 1.00812 Alpha virt. eigenvalues -- 1.01194 1.01435 1.02211 1.02456 1.02585 Alpha virt. eigenvalues -- 1.02893 1.03691 1.03915 1.04232 1.05148 Alpha virt. eigenvalues -- 1.05323 1.05853 1.06457 1.07081 1.07541 Alpha virt. eigenvalues -- 1.07808 1.09183 1.09323 1.09399 1.09941 Alpha virt. eigenvalues -- 1.10114 1.11164 1.11510 1.11640 1.12266 Alpha virt. eigenvalues -- 1.12731 1.13588 1.13798 1.14785 1.15718 Alpha virt. eigenvalues -- 1.16349 1.16605 1.16804 1.16964 1.17487 Alpha virt. eigenvalues -- 1.17986 1.18614 1.19185 1.19892 1.20203 Alpha virt. eigenvalues -- 1.20468 1.20946 1.21232 1.21685 1.22488 Alpha virt. eigenvalues -- 1.23015 1.23279 1.24104 1.24594 1.25139 Alpha virt. eigenvalues -- 1.26720 1.27007 1.27251 1.27677 1.28375 Alpha virt. eigenvalues -- 1.28538 1.29112 1.30275 1.30406 1.31470 Alpha virt. eigenvalues -- 1.31803 1.32497 1.32715 1.33371 1.34002 Alpha virt. eigenvalues -- 1.34321 1.34977 1.35583 1.35962 1.36651 Alpha virt. eigenvalues -- 1.37594 1.38276 1.38747 1.39135 1.40564 Alpha virt. eigenvalues -- 1.40912 1.41254 1.41922 1.42177 1.42421 Alpha virt. eigenvalues -- 1.43457 1.43811 1.43834 1.44497 1.45035 Alpha virt. eigenvalues -- 1.45223 1.45875 1.46248 1.47128 1.47777 Alpha virt. eigenvalues -- 1.47909 1.49019 1.49488 1.49584 1.50911 Alpha virt. eigenvalues -- 1.51097 1.51705 1.52903 1.53315 1.53738 Alpha virt. eigenvalues -- 1.54051 1.54352 1.54636 1.55240 1.56498 Alpha virt. eigenvalues -- 1.58030 1.58513 1.58767 1.59866 1.60084 Alpha virt. eigenvalues -- 1.61152 1.61553 1.63006 1.63330 1.64083 Alpha virt. eigenvalues -- 1.65359 1.66591 1.66974 1.67786 1.68688 Alpha virt. eigenvalues -- 1.69340 1.69859 1.70443 1.71375 1.72839 Alpha virt. eigenvalues -- 1.73290 1.74161 1.74806 1.75347 1.75528 Alpha virt. eigenvalues -- 1.77013 1.77844 1.79061 1.79866 1.80500 Alpha virt. eigenvalues -- 1.81816 1.82058 1.82234 1.83445 1.84105 Alpha virt. eigenvalues -- 1.84447 1.86557 1.87160 1.87380 1.89831 Alpha virt. eigenvalues -- 1.90250 1.90414 1.90847 1.91506 1.92693 Alpha virt. eigenvalues -- 1.92873 1.93186 1.95173 1.95729 1.96998 Alpha virt. eigenvalues -- 1.97595 1.99835 2.00605 2.01098 2.02519 Alpha virt. eigenvalues -- 2.02642 2.03541 2.05169 2.05660 2.06525 Alpha virt. eigenvalues -- 2.07954 2.08087 2.08297 2.09015 2.09924 Alpha virt. eigenvalues -- 2.10952 2.12085 2.12526 2.12868 2.13294 Alpha virt. eigenvalues -- 2.14655 2.15738 2.16214 2.17948 2.18370 Alpha virt. eigenvalues -- 2.19591 2.19999 2.21363 2.22726 2.23260 Alpha virt. eigenvalues -- 2.24513 2.26819 2.28448 2.29274 2.30449 Alpha virt. eigenvalues -- 2.30827 2.31998 2.33023 2.34117 2.35111 Alpha virt. eigenvalues -- 2.37564 2.39077 2.39685 2.40897 2.41599 Alpha virt. eigenvalues -- 2.42330 2.42735 2.43801 2.45337 2.47153 Alpha virt. eigenvalues -- 2.47670 2.49105 2.50313 2.50540 2.51403 Alpha virt. eigenvalues -- 2.52183 2.53157 2.54905 2.55615 2.57452 Alpha virt. eigenvalues -- 2.57635 2.58943 2.59674 2.60000 2.60966 Alpha virt. eigenvalues -- 2.62220 2.62477 2.64152 2.66337 2.67046 Alpha virt. eigenvalues -- 2.68386 2.69182 2.69376 2.71599 2.73158 Alpha virt. eigenvalues -- 2.73248 2.76233 2.78037 2.79264 2.80248 Alpha virt. eigenvalues -- 2.81464 2.81897 2.82863 2.83697 2.86107 Alpha virt. eigenvalues -- 2.86965 2.87437 2.88845 2.90077 2.90432 Alpha virt. eigenvalues -- 2.92391 2.92488 2.93560 2.93738 2.93836 Alpha virt. eigenvalues -- 2.94505 2.94820 2.96604 2.96800 2.97572 Alpha virt. eigenvalues -- 2.97668 2.98842 3.00056 3.00779 3.01528 Alpha virt. eigenvalues -- 3.02916 3.03160 3.04211 3.04819 3.07374 Alpha virt. eigenvalues -- 3.07904 3.08259 3.09209 3.11218 3.11612 Alpha virt. eigenvalues -- 3.11984 3.13065 3.14224 3.14986 3.15982 Alpha virt. eigenvalues -- 3.16899 3.17557 3.18249 3.18822 3.19922 Alpha virt. eigenvalues -- 3.21040 3.22321 3.23092 3.24582 3.24943 Alpha virt. eigenvalues -- 3.25707 3.27230 3.28487 3.29441 3.30007 Alpha virt. eigenvalues -- 3.30485 3.31742 3.33211 3.33896 3.34380 Alpha virt. eigenvalues -- 3.34883 3.35031 3.36881 3.38333 3.38565 Alpha virt. eigenvalues -- 3.39278 3.40257 3.40614 3.41489 3.42474 Alpha virt. eigenvalues -- 3.43863 3.44401 3.44768 3.45204 3.45438 Alpha virt. eigenvalues -- 3.46610 3.46678 3.47156 3.47302 3.47916 Alpha virt. eigenvalues -- 3.48508 3.48764 3.49645 3.50212 3.51462 Alpha virt. eigenvalues -- 3.52177 3.52802 3.53180 3.53290 3.53425 Alpha virt. eigenvalues -- 3.54615 3.54885 3.55472 3.56935 3.57330 Alpha virt. eigenvalues -- 3.58339 3.58535 3.59855 3.60559 3.60901 Alpha virt. eigenvalues -- 3.61401 3.62245 3.62544 3.63180 3.63479 Alpha virt. eigenvalues -- 3.63774 3.64058 3.65030 3.65473 3.65679 Alpha virt. eigenvalues -- 3.65951 3.66794 3.67271 3.68458 3.68962 Alpha virt. eigenvalues -- 3.69223 3.69912 3.71189 3.71590 3.71944 Alpha virt. eigenvalues -- 3.72783 3.72920 3.73638 3.74189 3.74931 Alpha virt. eigenvalues -- 3.75548 3.76190 3.76670 3.77128 3.77420 Alpha virt. eigenvalues -- 3.79154 3.80541 3.80659 3.81025 3.81762 Alpha virt. eigenvalues -- 3.82510 3.83256 3.83634 3.84807 3.85468 Alpha virt. eigenvalues -- 3.86407 3.86862 3.87226 3.88183 3.88557 Alpha virt. eigenvalues -- 3.89103 3.91069 3.91558 3.92564 3.93522 Alpha virt. eigenvalues -- 3.95231 3.95774 3.96099 3.97377 3.98296 Alpha virt. eigenvalues -- 3.98701 3.99919 4.00745 4.01880 4.03422 Alpha virt. eigenvalues -- 4.05530 4.07473 4.08759 4.09390 4.09866 Alpha virt. eigenvalues -- 4.10808 4.12312 4.13012 4.14352 4.14845 Alpha virt. eigenvalues -- 4.15382 4.15947 4.16591 4.17576 4.19406 Alpha virt. eigenvalues -- 4.19899 4.20880 4.23014 4.23739 4.24340 Alpha virt. eigenvalues -- 4.25911 4.27169 4.27513 4.29213 4.29370 Alpha virt. eigenvalues -- 4.31468 4.32811 4.35427 4.39421 4.41115 Alpha virt. eigenvalues -- 4.45166 4.45723 4.48052 4.53293 4.59428 Alpha virt. eigenvalues -- 4.60293 4.61251 4.63327 4.66511 4.67873 Alpha virt. eigenvalues -- 4.70927 4.77689 4.78751 4.81998 4.88887 Alpha virt. eigenvalues -- 4.90476 4.91037 4.91603 4.92688 4.95580 Alpha virt. eigenvalues -- 4.98065 5.05266 5.08672 5.12429 5.12897 Alpha virt. eigenvalues -- 5.15166 5.15852 5.17815 5.19512 5.20366 Alpha virt. eigenvalues -- 5.20718 5.24050 5.26818 5.27599 5.27821 Alpha virt. eigenvalues -- 5.31079 5.33047 5.37232 5.38313 5.39344 Alpha virt. eigenvalues -- 5.41335 5.43963 5.47077 5.51739 5.57973 Alpha virt. eigenvalues -- 5.63933 5.65316 5.70461 5.74079 5.78630 Alpha virt. eigenvalues -- 5.82750 5.87397 6.04918 6.07361 6.48121 Alpha virt. eigenvalues -- 6.58080 6.62695 6.74985 6.90755 6.96883 Alpha virt. eigenvalues -- 7.13515 7.28171 7.32692 7.44199 7.67586 Alpha virt. eigenvalues -- 8.18750 8.25759 8.26178 8.27321 8.27649 Alpha virt. eigenvalues -- 8.30360 8.31810 8.35889 8.36833 8.42108 Alpha virt. eigenvalues -- 8.44540 8.45010 8.46355 8.47831 8.48506 Alpha virt. eigenvalues -- 8.50657 8.51981 8.52697 8.53721 8.56772 Alpha virt. eigenvalues -- 8.56950 8.57310 8.58444 8.61147 8.63439 Alpha virt. eigenvalues -- 8.64860 8.65750 8.66772 8.67948 8.68569 Alpha virt. eigenvalues -- 8.69797 8.70510 8.70798 8.71948 8.73014 Alpha virt. eigenvalues -- 8.73844 8.74776 8.79068 8.80369 8.81237 Alpha virt. eigenvalues -- 8.82374 8.83668 8.87108 8.88038 8.89771 Alpha virt. eigenvalues -- 8.89956 8.90667 8.92776 8.94653 8.96159 Alpha virt. eigenvalues -- 8.97959 9.21441 9.24697 9.32249 9.36557 Alpha virt. eigenvalues -- 9.38574 9.43411 9.46395 9.69931 9.78148 Alpha virt. eigenvalues -- 9.97511 10.01975 17.49953 17.91400 18.01877 Alpha virt. eigenvalues -- 23.83312 23.87211 24.00558 24.04706 24.11753 Alpha virt. eigenvalues -- 24.13649 24.15434 24.15874 24.16775 24.19250 Alpha virt. eigenvalues -- 24.20126 24.20982 24.22127 24.23776 24.27837 Alpha virt. eigenvalues -- 24.30074 24.30802 24.33530 24.34016 24.38654 Alpha virt. eigenvalues -- 24.38839 24.42379 35.80335 35.82362 35.93809 Alpha virt. eigenvalues -- 35.95745 36.06172 50.44958 67.22100 67.27393 Alpha virt. eigenvalues -- 190.04578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.942211 -0.008483 0.000015 0.023557 -0.036841 -0.013492 2 F -0.008483 9.355015 0.000130 -0.001052 -0.025636 -0.002626 3 F 0.000015 0.000130 9.370930 0.002312 0.001115 0.000106 4 O 0.023557 -0.001052 0.002312 8.636844 0.028287 -0.037610 5 N -0.036841 -0.025636 0.001115 0.028287 6.695385 -0.070510 6 N -0.013492 -0.002626 0.000106 -0.037610 -0.070510 7.565624 7 N 0.000042 0.001955 0.000480 -0.001402 -0.072637 0.014620 8 N -0.210537 0.000636 -0.000016 0.080161 0.015615 0.006457 9 N 0.000061 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001242 -0.000022 -0.000659 0.000038 0.043021 0.373763 11 C 0.009367 -0.036849 -0.006099 -0.015085 0.393210 -0.178369 12 C 0.529878 0.054805 0.001212 -0.041993 -0.838027 -0.669377 13 C -0.143092 -0.137967 -0.026515 0.082231 -0.130641 0.080824 14 C 0.657177 -0.050885 0.006007 -0.061190 -0.111193 -0.149852 15 C -0.300489 -0.000687 -0.003808 0.072134 0.014860 0.002500 16 C -3.204367 0.030172 0.000437 0.078805 -0.065243 -0.072459 17 C -4.587687 -0.001378 -0.000004 -0.026186 0.036536 0.011221 18 C 4.195851 0.005750 0.000030 -0.051289 -0.036247 -0.040160 19 C -0.024043 0.000000 0.000000 0.000363 0.000046 0.000194 20 C 0.491668 0.000025 -0.000001 -0.007148 -0.003623 -0.002656 21 C -0.422431 0.000020 0.000000 -0.003338 0.000509 0.000201 22 C -0.033696 0.000000 0.000000 0.000703 -0.000811 0.000065 23 C -0.065315 0.000000 0.000000 -0.000190 -0.000067 0.000951 24 C -0.069104 0.000000 0.000001 -0.004467 0.000102 0.006193 25 C 0.496217 0.000018 0.000000 0.019194 -0.000674 0.002118 26 C -0.264209 -0.029197 -0.083193 -0.087078 0.119760 0.466810 27 C 0.043100 0.016757 -0.118544 -0.050197 0.148464 0.073087 28 C 0.031314 -0.006227 0.370182 0.047711 -0.021787 -0.089379 29 C -0.014527 0.086747 -0.184391 0.041945 0.005488 0.069454 30 C -0.009794 -0.001132 0.045433 -0.025918 0.106015 -0.058458 31 C -0.209027 0.103066 0.006922 -0.055275 0.245567 0.028215 32 H -0.000058 -0.000025 -0.000108 -0.000878 0.024226 -0.019676 33 H 0.004087 0.012803 -0.000419 0.001186 -0.055565 -0.005436 34 H 0.012364 -0.000229 0.000385 0.019598 -0.069252 0.077475 35 H -0.225492 0.024576 0.000360 -0.026247 -0.028077 -0.018104 36 H -0.256068 -0.000041 0.000000 -0.001246 -0.000672 -0.000056 37 H 0.010176 0.000004 0.000000 0.000294 0.000272 0.000060 38 H 0.001276 0.000000 0.000000 0.000008 -0.000010 0.000000 39 H 0.000427 0.000000 0.000000 -0.000093 0.000057 0.000013 40 H 0.009147 0.000050 -0.000010 0.006703 0.003601 -0.003127 41 H -0.004333 -0.000424 -0.018067 -0.007916 0.005898 -0.007176 42 H -0.000162 -0.000199 -0.019717 -0.000162 -0.001295 0.000906 43 H 0.001627 -0.030997 -0.000332 -0.000529 0.001082 -0.002515 44 H -0.093340 -0.029343 -0.000067 0.000183 0.175897 0.054413 45 H -0.082625 0.000742 0.000041 0.004139 -0.087045 0.057647 46 H -0.016551 -0.001499 0.000706 -0.001093 0.001594 0.000347 47 H 0.040598 -0.000203 -0.000212 0.005137 -0.001852 -0.000755 48 H -0.009702 0.001280 -0.002222 0.006635 0.005007 0.001337 7 8 9 10 11 12 1 S 0.000042 -0.210537 0.000061 -0.001242 0.009367 0.529878 2 F 0.001955 0.000636 0.000000 -0.000022 -0.036849 0.054805 3 F 0.000480 -0.000016 0.000000 -0.000659 -0.006099 0.001212 4 O -0.001402 0.080161 0.000000 0.000038 -0.015085 -0.041993 5 N -0.072637 0.015615 0.000000 0.043021 0.393210 -0.838027 6 N 0.014620 0.006457 0.000000 0.373763 -0.178369 -0.669377 7 N 6.767766 0.000172 0.000000 0.347010 0.324650 0.084958 8 N 0.000172 7.548889 -0.000008 0.001407 0.008329 0.116084 9 N 0.000000 -0.000008 6.424349 0.000000 0.000000 0.000004 10 C 0.347010 0.001407 0.000000 5.274180 -0.393229 -0.075423 11 C 0.324650 0.008329 0.000000 -0.393229 6.301016 -1.019746 12 C 0.084958 0.116084 0.000004 -0.075423 -1.019746 15.333889 13 C 0.034844 0.121672 -0.000015 -0.089480 0.132411 -2.192408 14 C 0.002528 -0.481359 0.000028 -0.027434 -0.146374 1.157629 15 C -0.000105 0.144430 0.000000 0.004389 -0.000495 -0.266158 16 C 0.003517 0.117442 -0.000163 -0.016580 -0.058459 0.369835 17 C -0.000448 0.073181 0.000512 0.005720 -0.000063 -0.295682 18 C 0.000177 -0.176919 -0.002125 -0.008930 0.007193 0.185515 19 C 0.000000 0.003091 0.035287 0.000046 -0.000017 -0.001338 20 C 0.000018 -0.193484 0.039957 -0.001759 -0.000089 -0.010851 21 C -0.000019 -0.078685 0.005098 -0.000150 0.000389 -0.044732 22 C 0.000002 -0.029490 -0.035117 -0.000083 -0.000052 0.002057 23 C -0.000003 0.045477 0.640722 0.000084 -0.000026 -0.003977 24 C -0.000010 0.034887 0.000876 0.001517 -0.000425 -0.026000 25 C 0.000021 0.213432 -0.005784 0.000017 0.000461 0.037141 26 C 0.012435 0.128022 -0.000003 0.085663 0.105633 -2.572822 27 C -0.028018 0.005451 0.000000 0.038718 0.128245 -1.552917 28 C 0.014818 -0.000290 0.000000 -0.053019 -0.061938 0.710820 29 C 0.004406 0.003638 0.000000 0.020156 0.054214 -0.437938 30 C -0.031586 -0.015088 0.000000 0.009391 0.104378 -0.450818 31 C -0.009886 -0.000177 0.000000 0.038139 0.046747 -1.225207 32 H 0.000415 -0.000201 0.000000 0.355238 -0.041842 0.015358 33 H 0.019227 -0.000385 0.000000 -0.037886 0.310949 0.141737 34 H 0.000131 -0.021654 -0.000010 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-0.000332 -0.000067 0.000041 0.000706 -0.000212 -0.002222 4 O -0.000529 0.000183 0.004139 -0.001093 0.005137 0.006635 5 N 0.001082 0.175897 -0.087045 0.001594 -0.001852 0.005007 6 N -0.002515 0.054413 0.057647 0.000347 -0.000755 0.001337 7 N -0.001371 -0.011318 0.007370 0.000083 0.000001 0.000048 8 N -0.000123 0.024817 -0.026963 -0.006077 -0.012373 0.018945 9 N 0.000000 0.000000 -0.000014 0.000000 0.000000 0.000000 10 C 0.000520 0.014540 -0.036035 -0.000628 -0.000221 0.001193 11 C 0.003606 0.011937 -0.011723 0.003299 -0.000696 -0.007083 12 C 0.008299 -0.265491 0.260845 -0.027164 0.005456 0.001686 13 C -0.000378 -0.074924 0.160884 0.099788 -0.074960 0.035723 14 C -0.001531 -0.031165 -0.064398 -0.065528 0.010976 -0.151407 15 C 0.000199 0.078290 -0.070421 0.266379 0.441692 0.483337 16 C -0.003115 0.051598 0.065022 -0.049236 0.009680 -0.112226 17 C -0.000516 0.083908 -0.002117 -0.000120 -0.009008 -0.012624 18 C 0.000067 -0.136435 -0.048696 -0.059078 -0.006387 -0.009823 19 C 0.000000 0.000187 0.002147 0.000343 -0.000155 0.000015 20 C -0.000031 -0.007433 0.008327 -0.003593 0.000434 -0.001855 21 C -0.000018 -0.003335 -0.003785 0.002042 -0.000460 -0.000671 22 C -0.000001 -0.001250 -0.001646 0.000978 0.000365 -0.000113 23 C 0.000000 0.000350 0.008561 0.001574 -0.000996 0.000152 24 C 0.000001 0.004759 0.001238 -0.001483 -0.001504 0.000925 25 C 0.000040 -0.002393 0.003013 0.003856 -0.002167 0.003883 26 C 0.001887 0.125230 0.011966 0.085424 -0.033217 0.023491 27 C 0.009542 -0.009304 0.035136 0.050572 -0.016588 0.030459 28 C -0.009587 -0.053696 0.009160 0.019936 -0.000617 -0.030228 29 C -0.111896 0.019263 0.003266 0.004281 0.000773 0.010911 30 C 0.359502 0.042350 -0.034778 -0.021976 0.007717 0.018299 31 C 0.034876 0.199126 -0.020659 -0.008151 -0.005442 0.062329 32 H 0.000065 0.002373 -0.005014 -0.000023 -0.000014 0.000003 33 H -0.004065 -0.034860 0.016934 0.000041 0.000093 -0.001687 34 H -0.000530 0.000408 0.029381 0.002365 0.003375 0.000144 35 H -0.006572 -0.028764 0.006461 -0.006450 -0.010766 -0.028630 36 H -0.000012 0.001372 -0.002939 -0.001477 0.001866 -0.000903 37 H 0.000001 0.000281 -0.000122 0.000664 -0.000627 0.000127 38 H 0.000000 -0.000011 -0.000275 -0.000060 0.000057 -0.000007 39 H 0.000000 0.000057 -0.000490 0.000267 -0.000001 -0.000002 40 H -0.000002 -0.000610 -0.004657 -0.004572 0.000321 0.000584 41 H 0.002133 0.002774 -0.004272 -0.001683 0.000191 0.000582 42 H 0.011057 0.000164 -0.000205 -0.000001 0.000088 -0.000709 43 H 0.409803 -0.000763 0.000037 0.000302 -0.000026 -0.000369 44 H -0.000763 0.592564 -0.091374 0.000919 -0.000705 0.006018 45 H 0.000037 -0.091374 0.597715 0.005253 -0.002500 -0.000024 46 H 0.000302 0.000919 0.005253 0.437724 -0.001010 -0.012794 47 H -0.000026 -0.000705 -0.002500 -0.001010 0.346408 0.019331 48 H -0.000369 0.006018 -0.000024 -0.012794 0.019331 0.422231 Mulliken charges: 1 1 S -1.193453 2 F -0.329450 3 F -0.342418 4 O -0.650586 5 N 0.586091 6 N -0.452808 7 N -0.485771 8 N -0.426496 9 N -0.099661 10 C 0.120116 11 C 0.074163 12 C -1.126033 13 C -0.210697 14 C -0.367054 15 C -1.044640 16 C 1.995327 17 C 1.184200 18 C -1.008050 19 C -1.400549 20 C 0.438673 21 C -0.217983 22 C -0.487599 23 C 1.275347 24 C -0.564890 25 C -0.310831 26 C 0.355445 27 C -0.461015 28 C 0.061232 29 C -0.149874 30 C -0.339250 31 C 0.276916 32 H 0.262196 33 H 0.229994 34 H 0.468040 35 H 0.312189 36 H 0.281725 37 H 0.271692 38 H 0.326087 39 H 0.332833 40 H 0.307823 41 H 0.358484 42 H 0.310794 43 H 0.330632 44 H 0.382801 45 H 0.307492 46 H 0.301510 47 H 0.288902 48 H 0.228403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.193453 2 F -0.329450 3 F -0.342418 4 O -0.182546 5 N 0.586091 6 N -0.452808 7 N -0.485771 8 N -0.426496 9 N -0.099661 10 C 0.382312 11 C 0.304157 12 C -0.435740 13 C -0.210697 14 C -0.054865 15 C -0.225825 16 C 1.995327 17 C 1.465925 18 C -1.008050 19 C -1.400549 20 C 0.438673 21 C 0.053709 22 C -0.161512 23 C 1.275347 24 C -0.232057 25 C -0.003008 26 C 0.355445 27 C -0.102531 28 C 0.061232 29 C 0.160920 30 C -0.008618 31 C 0.276916 Electronic spatial extent (au): = 100260.5159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7872 Y= 0.9416 Z= -2.2693 Tot= 11.0635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.2436 YY= -197.9358 ZZ= -231.9433 XY= -85.4154 XZ= -82.6171 YZ= 9.3921 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1306 YY= 11.4384 ZZ= -22.5690 XY= -85.4154 XZ= -82.6171 YZ= 9.3921 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -277.1005 YYY= -5220.8175 ZZZ= -3970.6381 XYY= -884.4923 XXY= -1637.1493 XXZ= -1192.0037 XZZ= -947.0124 YZZ= -1449.6765 YYZ= -1030.1732 XYZ= -491.2693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3695.6344 YYYY= -97001.7709 ZZZZ= -60641.7536 XXXY= -1941.2036 XXXZ= -2464.0304 YYYX= -10449.7773 YYYZ= -25228.4494 ZZZX= -11813.4651 ZZZY= -23027.3764 XXYY= -15630.6831 XXZZ= -10699.0137 YYZZ= -20505.7966 XXYZ= -8139.4862 YYXZ= -4276.4713 ZZXY= -4899.7450 N-N= 3.124585035067D+03 E-N=-1.045716414129D+04 KE= 1.789533078017D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\08-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,0,-2.890276,8.11 9139,6.732516\F,0,-1.803773,10.940495,2.996055\F,0,2.389826,9.349993,- 0.061228\O,0,1.184743,8.320881,4.460771\N,0,1.092982,11.284483,4.95149 \N,0,2.380361,11.051874,5.318092\N,0,2.220248,12.969415,4.100027\N,0,- 0.463667,7.306939,6.529713\N,0,3.53981,3.964052,12.103403\C,0,3.003849 ,12.093692,4.78339\C,0,1.024063,12.419381,4.223707\C,0,0.045831,10.324 105,5.215891\C,0,0.056654,9.131726,4.223249\C,0,-1.257234,8.303653,4.4 07636\C,0,-1.270193,7.07925,3.493594\C,0,-1.411892,7.883537,5.839436\C ,0,-2.157584,7.392681,8.09964\C,0,-0.862688,7.023907,7.818928\C,0,2.79 0179,4.486668,11.374266\C,0,0.071712,6.376193,8.740875\C,0,-0.238646,6 .219874,10.101287\C,0,0.645794,5.60136,10.96685\C,0,1.875801,5.122806, 10.486942\C,0,2.198797,5.276643,9.13031\C,0,1.30463,5.896007,8.27303\C ,0,0.169396,9.633573,2.793553\C,0,1.243578,9.251477,1.988596\C,0,1.342 938,9.736415,0.693249\C,0,0.407535,10.602377,0.147272\C,0,-0.66447,10. 996176,0.941097\C,0,-0.760945,10.509901,2.234352\H,0,4.070346,12.22733 7,4.90223\H,0,0.090702,12.798654,3.829359\H,0,1.032283,7.882794,5.3167 01\H,0,-2.099168,8.953713,4.149171\H,0,-2.714832,7.264421,9.01637\H,0, -1.179101,6.595646,10.4922\H,0,0.396905,5.487939,12.016531\H,0,3.14857 2,4.907456,8.758165\H,0,1.552448,6.009479,7.223282\H,0,1.997058,8.5811 04,2.381971\H,0,0.521068,10.960456,-0.869284\H,0,-1.421843,11.678355,0 .572187\H,0,-0.907441,10.855143,5.170802\H,0,0.181783,9.945577,6.23183 7\H,0,-0.407541,6.442084,3.701686\H,0,-2.179266,6.49277,3.644794\H,0,- 1.228692,7.38141,2.443965\\Version=ES64L-G09RevD.01\HF=-1795.6590097\R MSD=7.401e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 1 days 8 hours 41 minutes 43.3 seconds. File lengths (MBytes): RWF= 2010 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 8 22:01:42 2024.