Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_diMethylformamide_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-19041.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= 19043. 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 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n,n- diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=148/2; 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 -2.89058 8.11962 6.73699 F -1.79167 10.94969 2.99732 F 2.39448 9.33117 -0.05543 O 1.18397 8.32169 4.47251 N 1.0873 11.29122 4.95201 N 2.38015 11.05944 5.30021 N 2.19968 12.98638 4.10117 N -0.46505 7.30623 6.52889 N 3.5486 3.96036 12.09169 C 2.99464 12.10748 4.76693 C 1.00574 12.43153 4.23561 C 0.04404 10.32647 5.22097 C 0.0566 9.13366 4.22873 C -1.25869 8.30777 4.41042 C -1.27407 7.08474 3.49456 C -1.41444 7.88554 5.84169 C -2.15705 7.38973 8.10117 C -0.86263 7.02089 7.81813 C 2.79605 4.48239 11.36471 C 0.07269 6.37167 8.73779 C -0.23707 6.21175 10.09819 C 0.64886 5.59298 10.96196 C 1.87962 5.11787 10.47983 C 2.20215 5.2746 9.12312 C 1.3063 5.89427 8.26804 C 0.1744 9.63346 2.79869 C 1.24637 9.24366 1.99429 C 1.34833 9.72558 0.6981 C 0.41841 10.59577 0.14986 C -0.65155 10.99694 0.94291 C -0.75106 10.51371 2.23721 H 4.0623 12.24307 4.87368 H 0.06629 12.81219 3.85767 H 1.01714 7.87151 5.32039 H -2.09904 8.95964 4.15221 H -2.71388 7.2609 9.01808 H -1.17791 6.5844 10.49065 H 0.39994 5.47712 12.01131 H 3.15204 4.90771 8.74906 H 1.55379 6.00997 7.21849 H 1.99499 8.56774 2.38754 H 0.53305 10.95102 -0.86755 H -1.40522 11.68201 0.57198 H -0.91015 10.85547 5.17902 H 0.18355 9.9488 6.2366 H -0.41383 6.444 3.70233 H -2.18505 6.50126 3.64494 H -1.2319 7.38797 2.44527 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890579 8.119621 6.736988 2 9 0 -1.791673 10.949689 2.997316 3 9 0 2.394480 9.331169 -0.055429 4 8 0 1.183971 8.321691 4.472510 5 7 0 1.087302 11.291216 4.952012 6 7 0 2.380154 11.059441 5.300214 7 7 0 2.199684 12.986379 4.101172 8 7 0 -0.465050 7.306227 6.528887 9 7 0 3.548603 3.960363 12.091693 10 6 0 2.994642 12.107475 4.766930 11 6 0 1.005741 12.431526 4.235605 12 6 0 0.044042 10.326470 5.220974 13 6 0 0.056602 9.133656 4.228734 14 6 0 -1.258692 8.307766 4.410416 15 6 0 -1.274065 7.084744 3.494562 16 6 0 -1.414436 7.885539 5.841689 17 6 0 -2.157050 7.389729 8.101168 18 6 0 -0.862627 7.020887 7.818130 19 6 0 2.796050 4.482391 11.364713 20 6 0 0.072687 6.371675 8.737793 21 6 0 -0.237073 6.211753 10.098191 22 6 0 0.648857 5.592984 10.961962 23 6 0 1.879623 5.117868 10.479833 24 6 0 2.202154 5.274596 9.123119 25 6 0 1.306301 5.894271 8.268040 26 6 0 0.174399 9.633459 2.798689 27 6 0 1.246371 9.243663 1.994293 28 6 0 1.348333 9.725579 0.698103 29 6 0 0.418405 10.595767 0.149863 30 6 0 -0.651549 10.996938 0.942912 31 6 0 -0.751063 10.513715 2.237213 32 1 0 4.062300 12.243072 4.873682 33 1 0 0.066288 12.812187 3.857674 34 1 0 1.017138 7.871505 5.320391 35 1 0 -2.099043 8.959642 4.152215 36 1 0 -2.713881 7.260902 9.018082 37 1 0 -1.177912 6.584395 10.490654 38 1 0 0.399940 5.477117 12.011305 39 1 0 3.152042 4.907708 8.749055 40 1 0 1.553789 6.009972 7.218490 41 1 0 1.994987 8.567742 2.387537 42 1 0 0.533049 10.951018 -0.867547 43 1 0 -1.405220 11.682012 0.571976 44 1 0 -0.910147 10.855470 5.179017 45 1 0 0.183554 9.948795 6.236595 46 1 0 -0.413831 6.443998 3.702329 47 1 0 -2.185051 6.501259 3.644939 48 1 0 -1.231904 7.387966 2.445271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816848 0.000000 3 F 8.691181 5.427959 0.000000 4 O 4.665903 4.235213 4.794435 0.000000 5 N 5.391539 3.496566 5.533983 3.009542 0.000000 6 N 6.203828 4.766500 5.627614 3.100197 1.358834 7 N 7.519550 4.614925 5.538577 4.788411 2.198841 8 N 2.566731 5.244687 7.458587 2.824734 4.558121 9 N 9.350688 12.652151 13.331546 9.092008 10.524944 10 C 7.376987 5.232668 5.596715 4.206825 2.082902 11 C 6.326986 3.399224 5.473005 4.120514 1.349147 12 C 3.972465 2.950069 5.861366 2.424619 1.446190 13 C 4.000685 2.868882 4.884541 1.410558 2.498107 14 C 2.848050 3.043136 5.859760 2.443492 3.833796 15 C 3.767946 3.931027 5.577372 2.920336 5.039308 16 C 1.742226 4.197830 7.167544 2.969276 4.318432 17 C 1.712248 6.233468 9.540214 5.019774 5.971985 18 C 2.547288 6.287993 8.828311 4.132049 5.500233 19 C 8.184316 11.527640 12.413362 8.052421 9.508031 20 C 3.979885 7.575429 9.563999 4.819767 6.289950 21 C 4.688149 8.676822 10.943118 6.174098 7.351059 22 C 6.063160 9.903841 11.764529 7.060112 8.293466 23 C 6.765666 10.172345 11.358201 6.843708 8.324350 24 C 6.302675 9.256500 10.036858 5.652402 7.405454 25 C 4.991002 7.933172 9.070642 4.507037 6.338061 26 C 5.214978 2.374311 3.628516 2.354070 2.866766 27 C 6.393042 3.625781 2.350994 2.644898 3.600816 28 C 7.550868 4.079763 1.348256 4.030393 4.540385 29 C 7.776303 3.621836 2.355043 4.943965 4.898133 30 C 6.845694 2.350041 3.612446 4.794178 4.379850 31 C 5.527856 1.360404 4.068054 3.680473 3.369603 32 H 8.295618 6.281926 5.962964 4.880876 3.124545 33 H 6.249295 2.767875 5.731522 4.668168 2.133869 34 H 4.163960 4.770882 5.738217 0.974373 3.440211 35 H 2.830762 2.321326 6.167175 3.359725 4.028487 36 H 2.443770 7.120902 10.616495 6.081180 6.872070 37 H 4.402290 8.693826 11.468506 6.694382 7.613272 38 H 6.754907 10.770525 12.823337 8.095662 9.171141 39 H 7.132886 9.696822 9.882300 5.815275 7.709077 40 H 4.943164 7.308299 8.040336 3.608492 5.765941 41 H 6.556469 4.514897 2.590463 2.250644 3.849381 42 H 8.807212 4.510155 2.597763 5.987760 5.855783 43 H 7.273534 2.562795 4.511964 5.762797 5.054711 44 H 3.719443 2.354949 6.375224 3.362219 2.056990 45 H 3.612003 3.923804 6.697703 2.600057 2.066158 46 H 4.260416 4.764110 5.508458 2.582998 5.225957 47 H 3.560566 4.512504 6.532474 3.917800 5.946463 48 H 4.658901 3.647460 4.814582 3.289072 5.186312 6 7 8 9 10 6 N 0.000000 7 N 2.276700 0.000000 8 N 4.867385 6.727461 0.000000 9 N 9.893754 12.130003 7.632105 0.000000 10 C 1.326787 1.359288 6.174621 10.969706 0.000000 11 C 2.214728 1.323418 5.804400 11.829830 2.083997 12 C 2.449683 3.602203 3.330417 10.000802 3.476230 13 C 3.202438 4.410504 2.983676 10.039081 4.214894 14 C 4.648081 5.826269 2.474039 10.050473 5.714520 15 C 5.693146 6.874897 3.148125 10.340723 6.713316 16 C 4.976521 6.489209 1.307355 8.893892 6.198372 17 C 6.472893 8.142702 2.311256 7.761399 7.740426 18 C 5.758945 7.666852 1.378997 6.862150 7.075431 19 C 8.955931 11.199665 6.480281 1.169337 10.085241 20 C 6.254319 8.353244 2.458010 5.398617 7.563397 21 C 7.305514 9.370036 3.740291 4.834682 8.580551 22 C 8.058221 10.204793 4.881408 3.514295 9.290841 23 C 7.898182 10.134260 5.088849 2.592953 9.095886 24 C 6.936189 9.202801 4.239285 3.514622 8.142030 25 C 6.053109 8.273990 2.855864 4.836139 7.328859 26 C 3.627176 4.127991 4.442891 11.398649 4.236567 27 C 3.938480 4.399508 5.219690 11.626307 4.352630 28 C 4.901354 4.789415 6.568079 12.957345 4.993908 29 C 5.530784 4.949831 7.231425 14.015492 5.499051 30 C 5.308598 4.697022 6.697705 13.836545 5.399177 31 C 4.414104 4.277303 5.365468 12.591439 4.792687 32 H 2.100602 2.149096 6.899930 10.998492 1.081516 33 H 3.241453 2.154301 6.142743 12.580953 3.146208 34 H 3.467154 5.389513 1.994212 8.219238 4.707471 35 H 5.078411 5.890354 3.324498 10.950982 6.019332 36 H 7.362108 9.005566 3.354905 7.717470 8.610970 37 H 7.721822 9.655000 4.089598 5.638157 8.981962 38 H 8.951108 11.054334 5.843865 3.495867 10.157514 39 H 7.094655 9.368817 4.874976 3.496849 8.229140 40 H 5.464412 7.668449 2.496305 5.650512 6.727982 41 H 3.852351 4.743711 4.979356 10.854138 4.380700 42 H 6.439319 5.622147 8.305898 15.030127 6.256530 43 H 6.088751 5.210751 7.450920 14.726442 6.094050 44 H 3.298844 3.920915 3.823269 10.733501 4.121251 45 H 2.633514 4.225131 2.736656 9.025910 3.836930 46 H 5.626891 7.056365 2.955587 9.604726 6.695225 47 H 6.660184 7.841609 3.453047 10.520389 7.714774 48 H 5.888751 6.772004 4.155799 11.298459 6.747411 11 12 13 14 15 11 C 0.000000 12 C 2.515368 0.000000 13 C 3.431743 1.551613 0.000000 14 C 4.707825 2.535604 1.563682 0.000000 15 C 5.859585 3.902139 2.551024 1.528008 0.000000 16 C 5.394697 2.910428 2.514632 1.500358 2.483945 17 C 7.096868 4.665273 4.789288 3.907875 4.700372 18 C 6.752799 4.300482 4.265271 3.664074 4.343570 19 C 10.826732 8.914726 8.947683 8.912725 9.234574 20 C 7.606713 5.292376 5.287760 4.924146 5.460190 21 C 8.637134 6.387266 6.563100 6.147175 6.741319 22 C 9.598797 7.465295 7.630431 7.343810 7.853982 23 C 9.656275 7.625909 7.650242 7.540709 7.912544 24 C 8.748762 6.738369 6.591718 6.586892 6.858672 25 C 7.686779 5.524699 5.326477 5.223544 5.555322 26 C 3.253465 2.522840 1.519443 2.531576 3.013011 27 C 3.904338 3.609645 2.533847 3.604011 3.642024 28 C 4.466927 4.745377 3.805824 4.752688 4.655230 29 C 4.517550 5.092036 4.348087 5.118585 5.136025 30 C 3.955563 4.385794 3.843166 4.429882 4.712081 31 C 3.279928 3.093555 2.554025 3.137947 3.689485 32 H 3.128132 4.465464 5.111755 6.634320 7.548981 33 H 1.081807 2.835114 3.697211 4.727674 5.893386 34 H 4.687289 2.642660 1.925453 2.489534 3.033522 35 H 4.658392 2.757404 2.164010 1.094440 2.151357 36 H 7.965113 5.605522 5.841287 4.944096 5.710812 37 H 8.836454 6.577676 6.872729 6.320271 7.014620 38 H 10.449512 8.351735 8.605613 8.278717 8.827325 39 H 9.032479 7.174260 6.919081 7.059657 7.206914 40 H 7.101712 4.990146 4.575763 4.590772 4.797868 41 H 4.395770 3.863635 2.732691 3.840059 3.756526 42 H 5.334557 6.139974 5.431564 6.168793 6.102600 43 H 4.449346 5.054803 4.690727 5.112791 5.449182 44 H 2.654168 1.091823 2.191412 2.683846 4.145865 45 H 3.293009 1.092515 2.170731 2.847451 4.224475 46 H 6.176573 4.193986 2.780768 2.165366 1.092577 47 H 6.760037 4.699466 3.506471 2.169692 1.092229 48 H 5.800849 4.238794 2.808633 2.169918 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429516 0.000000 18 C 2.226754 1.375386 0.000000 19 C 7.733913 6.605796 5.692814 0.000000 20 C 3.590367 2.532480 1.463581 4.229280 0.000000 21 C 4.722875 3.010322 2.498939 3.714109 1.404354 22 C 5.977473 4.391532 3.769240 2.450727 2.425955 23 C 6.326390 5.207123 4.269201 1.423616 2.805664 24 C 5.537556 4.951851 3.761039 2.450519 2.426250 25 C 4.153882 3.776115 2.485142 3.715123 1.403704 26 C 3.852203 6.211784 5.752890 10.333602 6.776617 27 C 4.871022 7.232860 6.580705 10.624311 7.422981 28 C 6.121692 8.517586 7.930857 11.973449 8.804122 29 C 6.565175 8.951810 8.557051 12.992283 9.576796 30 C 5.853274 8.155925 7.944945 12.764764 9.092730 31 C 4.509947 6.791322 6.584750 11.500875 7.751942 32 H 7.065392 8.523609 7.758601 10.196325 8.082182 33 H 5.513685 7.235574 7.077235 11.540916 8.080581 34 H 2.486866 4.247387 3.239717 7.154331 3.849690 35 H 2.115823 4.249967 4.327404 9.799380 5.695745 36 H 3.488295 1.080458 2.219151 6.601980 2.938409 37 H 4.833404 2.704980 2.726227 4.579822 2.163740 38 H 6.867068 5.048312 4.643277 2.673743 3.409283 39 H 6.178428 5.896325 4.631384 2.673816 3.409656 40 H 3.771431 4.056251 2.687114 4.589976 2.152388 41 H 4.901095 7.160496 6.328512 9.895528 6.988827 42 H 7.629135 10.017847 9.635083 14.021145 10.651050 43 H 6.494857 8.699292 8.632916 13.637023 9.852129 44 H 3.084466 4.701605 4.655234 9.623662 5.808207 45 H 2.639422 3.937496 3.488322 7.937525 4.366242 46 H 2.766968 4.825247 4.180196 8.536004 5.059430 47 H 2.708466 4.544022 4.408440 9.406493 5.572372 48 H 3.437521 5.731062 5.398030 10.208978 6.506200 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404624 0.000000 24 C 2.789060 2.428054 1.403304 0.000000 25 C 2.415005 2.789305 2.413199 1.384814 0.000000 26 C 8.072181 9.120832 9.071842 7.944173 6.721349 27 C 8.778738 9.700699 9.456616 8.215058 7.112097 28 C 10.159830 11.086677 10.825688 9.566669 8.484376 29 C 10.891210 11.915638 11.783498 10.583759 9.423228 30 C 10.338710 11.457536 11.485781 10.382900 9.139359 31 C 8.975859 10.114080 10.196885 9.142514 7.870380 32 H 9.064045 9.640665 9.325317 8.371231 7.708727 33 H 9.088554 10.145304 10.312309 9.439392 8.297380 34 H 5.211065 6.095458 5.911534 4.754886 3.561138 35 H 6.809733 8.078242 8.404032 7.535897 6.158968 36 H 2.898608 4.227130 5.275376 5.303192 4.311857 37 H 1.085388 2.131223 3.391068 3.874348 3.404056 38 H 2.146038 1.084668 2.159613 3.410368 3.873957 39 H 3.873861 3.410644 2.158428 1.084812 2.147427 40 H 3.397143 3.873805 3.396818 2.142141 1.084524 41 H 8.365821 9.175076 8.797738 7.500386 6.496311 42 H 11.970845 12.986887 12.829728 11.611248 10.470318 43 H 11.047039 12.216681 12.330605 11.277862 10.003984 44 H 6.798192 7.972873 8.294670 7.509229 6.250456 45 H 5.390207 6.443500 6.649780 5.852769 4.671883 46 H 6.402518 7.386190 7.276889 6.131545 4.909865 47 H 6.747066 7.899039 8.071624 7.124797 5.825035 48 H 7.806430 8.904676 8.910058 7.800817 6.525201 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408126 1.386632 0.000000 29 C 2.828755 2.432208 1.386564 0.000000 30 C 2.446461 2.789530 2.382397 1.390923 0.000000 31 C 1.395201 2.379451 2.719831 2.394038 1.385144 32 H 5.121665 5.021632 5.580219 6.189188 6.262921 33 H 3.352230 4.195134 4.599313 4.334093 3.508027 34 H 3.189619 3.605315 4.991275 5.874900 5.631622 35 H 2.730311 3.991126 4.939833 5.003326 4.067609 36 H 7.256172 8.303526 9.581141 9.978870 9.133430 37 H 8.384024 9.226972 10.589759 11.205860 10.531238 38 H 10.109320 10.735169 12.121775 12.918774 12.413033 39 H 8.161246 8.249782 9.554218 10.666438 10.605748 40 H 5.879372 6.151707 7.507556 8.502006 8.313617 41 H 2.149265 1.082560 2.147774 3.406711 3.871962 42 H 3.912273 3.407935 2.148871 1.083729 2.164057 43 H 3.413212 3.872914 3.380176 2.164189 1.083946 44 H 2.887129 4.170247 5.143537 5.208156 4.246348 45 H 3.452350 4.429889 5.664047 6.125523 5.460685 46 H 3.366785 3.675838 4.785329 5.527189 5.329180 47 H 4.011710 4.692555 5.618263 5.979844 5.464770 48 H 2.672982 3.128712 3.895466 4.275793 3.952034 31 32 33 34 35 31 C 0.000000 32 H 5.754138 0.000000 33 H 2.928640 4.162244 0.000000 34 H 4.428746 5.346322 5.239656 0.000000 35 H 2.810592 7.018802 4.429166 3.501323 0.000000 36 H 7.772621 9.376284 8.073160 5.288313 5.190415 37 H 9.151013 9.541007 9.183129 5.762510 6.831258 38 H 11.055542 10.494603 10.972524 7.133187 8.951994 39 H 9.437459 8.345936 9.794298 5.009755 8.069882 40 H 7.099941 7.116339 7.731615 2.712209 5.607653 41 H 3.369006 4.895176 4.888404 3.169001 4.475350 42 H 3.388172 6.861977 5.099954 6.928804 6.007620 43 H 2.136786 6.979487 3.773386 6.552498 4.550912 44 H 2.965858 5.171450 2.555017 3.555061 2.462105 45 H 4.145805 4.708069 3.724517 2.418559 3.245507 46 H 4.338535 7.418698 6.388151 2.589126 3.061177 47 H 4.487518 8.573659 6.703849 3.865065 2.511648 48 H 3.169354 7.582732 5.753465 3.682162 2.477045 36 37 38 39 40 36 H 0.000000 37 H 2.232785 0.000000 38 H 4.673024 2.455211 0.000000 39 H 6.326053 4.959128 4.305876 0.000000 40 H 4.797537 4.301071 4.958465 2.472252 0.000000 41 H 8.236832 8.925327 10.232939 7.429908 5.484063 42 H 11.040162 12.288349 13.994504 11.655889 9.530994 43 H 9.622656 11.154261 13.138401 11.555278 9.225179 44 H 5.559928 6.821090 8.793359 8.038807 5.805969 45 H 4.832863 5.591940 7.306846 6.366862 4.284389 46 H 5.849341 6.832634 8.404532 6.367502 4.052566 47 H 5.452282 6.919903 8.816299 7.554864 5.195243 48 H 6.739009 8.085594 9.890564 8.068975 5.695838 41 42 43 44 45 41 H 0.000000 42 H 4.291018 0.000000 43 H 4.955436 2.522591 0.000000 44 H 4.633127 6.217144 4.706708 0.000000 45 H 4.472566 7.182996 6.133201 1.771077 0.000000 46 H 3.470068 6.487956 6.182132 4.678464 4.366117 47 H 4.829506 6.895720 6.073832 4.789356 4.920617 48 H 3.436281 5.175438 4.688081 4.427243 4.789103 46 47 48 46 H 0.000000 47 H 1.773074 0.000000 48 H 1.772149 1.770294 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): 0.2417235 0.0696932 0.0646243 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 3124.8495090614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.25D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.12D-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 5.33D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2323 2289. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 3084 763. Error on total polarization charges = 0.01691 SCF Done: E(RM06L) = -1795.66395688 A.U. after 17 cycles NFock= 17 Conv=0.68D-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 0.12175930D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2323 2289. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 3084 763. 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 1 New state 4 was old state 5 New state 5 was old state 7 New state 6 was old state 8 New state 7 was old state 9 New state 8 was old state 6 New state 9 was old state 10 New state 10 was old state 12 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 7 New state 10 was old state 12 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 99 NMult 90 NNew 9 Iteration 5 Dimension 108 NMult 99 NNew 9 Iteration 6 Dimension 117 NMult 108 NNew 9 Iteration 7 Dimension 126 NMult 117 NNew 9 Iteration 8 Dimension 134 NMult 126 NNew 8 Iteration 9 Dimension 143 NMult 134 NNew 9 Iteration 10 Dimension 151 NMult 143 NNew 8 Iteration 11 Dimension 157 NMult 151 NNew 6 Iteration 12 Dimension 162 NMult 157 NNew 5 Iteration 13 Dimension 164 NMult 162 NNew 2 Iteration 14 Dimension 166 NMult 164 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 -0.4381 0.2881 -0.3584 0.4033 0.0356 2 -1.3088 0.9552 -1.2845 4.2752 0.3981 3 0.9945 -0.7785 1.0830 2.7679 0.2724 4 -0.3422 -0.1666 0.5711 0.4710 0.0492 5 0.3188 -0.3098 0.5114 0.4592 0.0484 6 -0.0649 -0.0144 0.0890 0.0123 0.0013 7 0.0021 -0.1517 0.1525 0.0463 0.0050 8 -0.0194 0.0135 -0.0104 0.0007 0.0001 9 0.0044 -0.0945 0.0303 0.0099 0.0011 10 -0.1848 -0.0929 0.1312 0.0600 0.0068 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0552 -0.0363 0.0452 0.0064 0.0323 2 0.1742 -0.1272 0.1710 0.0758 0.3616 3 -0.1400 0.1095 -0.1526 0.0549 0.2478 4 0.0515 0.0247 -0.0858 0.0106 0.0452 5 -0.0481 0.0467 -0.0773 0.0105 0.0441 6 0.0100 0.0022 -0.0137 0.0003 0.0012 7 -0.0006 0.0234 -0.0237 0.0011 0.0046 8 0.0031 -0.0021 0.0016 0.0000 0.0001 9 -0.0008 0.0148 -0.0051 0.0002 0.0010 10 0.0303 0.0153 -0.0215 0.0016 0.0063 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.1575 0.9036 -0.6511 2 4.1513 2.8908 -2.0433 3 -3.6087 -2.3304 1.6581 4 -1.6853 0.0369 -0.8880 5 -1.7165 -0.9014 0.5404 6 -0.2422 0.1622 -0.1631 7 -0.4945 0.1128 0.0518 8 0.0611 0.0552 -0.0393 9 -0.3280 -0.1465 -0.0785 10 -0.6033 -0.0299 -0.5412 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0139 -0.8767 1.5333 0.6390 0.9716 -0.0803 2 0.0216 -3.1232 5.5172 1.9458 3.1385 -0.0120 3 -0.0668 2.7172 -4.8542 -1.5198 -2.5630 -0.0885 4 -0.2595 0.9149 -1.4614 0.7973 0.7827 -1.2465 5 -0.0932 1.1833 -2.2392 -0.4746 -0.9167 -0.2819 6 -0.0229 0.0700 0.0396 0.1677 0.0521 -0.3100 7 -0.0444 0.8256 -0.0484 -0.0204 0.0423 -0.3543 8 0.0193 -0.0315 0.0572 0.0440 0.0554 -0.0299 9 -0.0974 0.4229 -0.0796 0.0267 -0.0497 0.1290 10 -0.3623 0.5998 0.1170 0.6234 0.4705 -0.3400 <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 5.1353 3.0674 0.5042 2.9023 89.27 2 37.4987 98.5709 -104.8699 10.3999 89.76 3 10.4652 78.7593 -102.8807 -4.5521 90.15 4 -23.9443 -14.3587 -5.3621 -14.5550 92.82 5 -9.7709 39.3209 -35.7130 -2.0543 90.38 6 0.3968 -2.1126 2.5117 0.2653 88.17 7 1.9604 -2.6561 8.0545 2.4529 84.28 8 0.0171 -0.0737 0.1242 0.0226 90.00 9 -2.4461 1.4808 -5.2997 -2.0883 105.00 10 -19.5463 -7.3246 -2.5916 -9.8208 102.57 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) 1 358.5687 -184.0797 -165.0029 3.1620 2 3842.1308 -1952.6676 -1856.0213 11.1473 3 2537.9551 -1282.8998 -1269.8625 -4.9357 4 -407.7962 4.3513 358.6071 -14.9459 5 386.9771 -197.4640 -195.4544 -1.9804 6 -11.1168 1.6472 10.2638 0.2647 7 0.7314 12.0991 -5.5804 2.4167 8 0.8363 -0.5267 -0.2882 0.0072 9 1.0139 -9.7893 1.6825 -2.3643 10 -78.8472 -1.9629 50.2124 -10.1992 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0242 -0.0105 -0.0162 0.0508 0.0339 2 -0.2280 -0.1215 -0.2197 0.5691 0.3794 3 -0.1393 -0.0853 -0.1652 0.3897 0.2598 4 -0.0176 -0.0041 -0.0490 0.0707 0.0472 5 -0.0153 -0.0145 -0.0395 0.0693 0.0462 6 -0.0006 0.0000 -0.0012 0.0019 0.0013 7 0.0000 -0.0035 -0.0036 0.0072 0.0048 8 -0.0001 0.0000 0.0000 0.0001 0.0001 9 0.0000 -0.0014 -0.0002 0.0016 0.0010 10 -0.0056 -0.0014 -0.0028 0.0098 0.0066 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.6002 eV 344.38 nm f=0.0356 =0.000 112 -> 114 0.63675 113 -> 114 0.30225 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.53165250 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 3.8004 eV 326.24 nm f=0.3981 =0.000 111 -> 114 0.32091 112 -> 114 -0.28707 113 -> 114 0.54441 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0173 eV 308.62 nm f=0.2724 =0.000 111 -> 114 0.62407 112 -> 114 0.10004 113 -> 114 -0.28276 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2656 eV 290.66 nm f=0.0492 =0.000 109 -> 114 0.20801 110 -> 114 -0.10350 113 -> 115 0.61617 113 -> 117 -0.17452 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.3055 eV 287.97 nm f=0.0484 =0.000 110 -> 114 0.68727 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4058 eV 281.41 nm f=0.0013 =0.000 109 -> 114 -0.18861 112 -> 115 -0.23699 113 -> 116 0.63679 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4318 eV 279.76 nm f=0.0050 =0.000 109 -> 114 -0.20211 112 -> 115 0.63286 112 -> 116 -0.13065 113 -> 116 0.16761 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4700 eV 277.37 nm f=0.0001 =0.000 108 -> 114 0.70660 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5709 eV 271.25 nm f=0.0011 =0.000 107 -> 114 0.69173 109 -> 114 -0.10918 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6252 eV 268.06 nm f=0.0068 =0.000 105 -> 114 -0.13243 106 -> 114 0.16288 107 -> 114 -0.11980 109 -> 114 -0.32247 111 -> 115 0.12044 112 -> 115 -0.10645 113 -> 115 0.23156 113 -> 116 -0.16011 113 -> 117 0.45525 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58447 -24.53390 -24.52705 -18.97869 -14.27206 Alpha occ. eigenvalues -- -14.20855 -14.19613 -14.18367 -14.17924 -10.15030 Alpha occ. eigenvalues -- -10.14786 -10.14723 -10.13417 -10.12258 -10.11096 Alpha occ. eigenvalues -- -10.10971 -10.10490 -10.10357 -10.10304 -10.09551 Alpha occ. eigenvalues -- -10.09326 -10.09047 -10.08827 -10.08340 -10.08306 Alpha occ. eigenvalues -- -10.07740 -10.07631 -10.07542 -10.07363 -10.07275 Alpha occ. eigenvalues -- -10.05344 -7.94138 -5.85243 -5.84831 -5.84489 Alpha occ. eigenvalues -- -1.22171 -1.21720 -1.05311 -1.02113 -0.95149 Alpha occ. eigenvalues -- -0.88448 -0.88143 -0.85295 -0.85123 -0.82115 Alpha occ. eigenvalues -- -0.79999 -0.78328 -0.77516 -0.75252 -0.74068 Alpha occ. eigenvalues -- -0.73347 -0.71502 -0.70420 -0.64855 -0.63690 Alpha occ. eigenvalues -- -0.61826 -0.60797 -0.60137 -0.59780 -0.58133 Alpha occ. eigenvalues -- -0.56935 -0.56295 -0.53582 -0.53248 -0.51884 Alpha occ. eigenvalues -- -0.51385 -0.50818 -0.49520 -0.48997 -0.47312 Alpha occ. eigenvalues -- -0.46320 -0.45436 -0.44649 -0.44527 -0.43580 Alpha occ. eigenvalues -- -0.43483 -0.43188 -0.42407 -0.41635 -0.41341 Alpha occ. eigenvalues -- -0.40912 -0.40790 -0.40378 -0.40152 -0.39582 Alpha occ. eigenvalues -- -0.38835 -0.38309 -0.38211 -0.37884 -0.35998 Alpha occ. eigenvalues -- -0.35694 -0.35620 -0.35276 -0.34446 -0.34123 Alpha occ. eigenvalues -- -0.33702 -0.33602 -0.33355 -0.32465 -0.31908 Alpha occ. eigenvalues -- -0.31499 -0.31372 -0.28629 -0.28370 -0.27308 Alpha occ. eigenvalues -- -0.26945 -0.26597 -0.26232 -0.25940 -0.25571 Alpha occ. eigenvalues -- -0.24331 -0.23128 -0.21999 Alpha virt. eigenvalues -- -0.09806 -0.06937 -0.05824 -0.05168 -0.04047 Alpha virt. eigenvalues -- -0.03561 -0.02267 -0.01143 -0.00988 -0.00926 Alpha virt. eigenvalues -- -0.00219 0.00091 0.00340 0.00517 0.00734 Alpha virt. eigenvalues -- 0.00964 0.01709 0.02076 0.02203 0.02458 Alpha virt. eigenvalues -- 0.02715 0.03117 0.03712 0.04099 0.04146 Alpha virt. eigenvalues -- 0.04699 0.04904 0.05044 0.05097 0.05614 Alpha virt. eigenvalues -- 0.05774 0.06070 0.06368 0.06418 0.06930 Alpha virt. eigenvalues -- 0.07221 0.07543 0.07771 0.08054 0.08233 Alpha virt. eigenvalues -- 0.08506 0.08831 0.09154 0.09467 0.09558 Alpha virt. eigenvalues -- 0.09877 0.10319 0.10430 0.10540 0.10626 Alpha virt. eigenvalues -- 0.10917 0.11252 0.11412 0.11495 0.11863 Alpha virt. eigenvalues -- 0.11899 0.11986 0.12104 0.12428 0.12502 Alpha virt. eigenvalues -- 0.12754 0.12839 0.13098 0.13117 0.13334 Alpha virt. eigenvalues -- 0.13655 0.13724 0.13822 0.14146 0.14312 Alpha virt. eigenvalues -- 0.14434 0.14600 0.14909 0.15007 0.15247 Alpha virt. eigenvalues -- 0.15291 0.15694 0.15910 0.16235 0.16301 Alpha virt. eigenvalues -- 0.16560 0.16760 0.16947 0.17063 0.17296 Alpha virt. eigenvalues -- 0.17405 0.17573 0.17729 0.17877 0.18357 Alpha virt. eigenvalues -- 0.18378 0.18716 0.18830 0.19003 0.19560 Alpha virt. eigenvalues -- 0.19651 0.19868 0.20156 0.20367 0.20626 Alpha virt. eigenvalues -- 0.20807 0.20966 0.21372 0.21651 0.22029 Alpha virt. eigenvalues -- 0.22104 0.22169 0.22495 0.22700 0.22938 Alpha virt. eigenvalues -- 0.23054 0.23465 0.23467 0.23734 0.23833 Alpha virt. eigenvalues -- 0.24084 0.24211 0.24392 0.24480 0.24821 Alpha virt. eigenvalues -- 0.25019 0.25182 0.25604 0.25779 0.25957 Alpha virt. eigenvalues -- 0.26099 0.26229 0.26461 0.26637 0.26857 Alpha virt. eigenvalues -- 0.26886 0.27094 0.27339 0.27631 0.27943 Alpha virt. eigenvalues -- 0.28025 0.28155 0.28396 0.29093 0.29178 Alpha virt. eigenvalues -- 0.29414 0.29559 0.29628 0.29741 0.30047 Alpha virt. eigenvalues -- 0.30212 0.30547 0.30655 0.30964 0.31122 Alpha virt. eigenvalues -- 0.31559 0.31873 0.32158 0.32365 0.32894 Alpha virt. eigenvalues -- 0.33070 0.33373 0.34021 0.34039 0.34244 Alpha virt. eigenvalues -- 0.34323 0.34873 0.34984 0.35450 0.35781 Alpha virt. eigenvalues -- 0.36082 0.36264 0.36881 0.37058 0.37308 Alpha virt. eigenvalues -- 0.37757 0.37904 0.38317 0.38520 0.38741 Alpha virt. eigenvalues -- 0.39036 0.39400 0.39592 0.40088 0.40204 Alpha virt. eigenvalues -- 0.40394 0.40663 0.40819 0.41352 0.41743 Alpha virt. eigenvalues -- 0.42341 0.42405 0.42718 0.43256 0.43495 Alpha virt. eigenvalues -- 0.43730 0.44099 0.44204 0.44426 0.44695 Alpha virt. eigenvalues -- 0.44978 0.45409 0.45577 0.45909 0.46403 Alpha virt. eigenvalues -- 0.46871 0.47130 0.47279 0.47519 0.47756 Alpha virt. eigenvalues -- 0.48262 0.48514 0.48988 0.49143 0.49511 Alpha virt. eigenvalues -- 0.49726 0.50258 0.50512 0.50740 0.51015 Alpha virt. eigenvalues -- 0.51574 0.51652 0.52126 0.52404 0.53010 Alpha virt. eigenvalues -- 0.53404 0.54078 0.54171 0.54511 0.54584 Alpha virt. eigenvalues -- 0.54711 0.55342 0.55771 0.56322 0.56700 Alpha virt. eigenvalues -- 0.57095 0.57495 0.57738 0.57974 0.58318 Alpha virt. eigenvalues -- 0.58480 0.59129 0.59256 0.59605 0.59703 Alpha virt. eigenvalues -- 0.60114 0.60600 0.60910 0.61108 0.61295 Alpha virt. eigenvalues -- 0.61709 0.61974 0.62437 0.62633 0.63154 Alpha virt. eigenvalues -- 0.63704 0.63918 0.64137 0.64389 0.64616 Alpha virt. eigenvalues -- 0.64755 0.65609 0.65740 0.66293 0.66558 Alpha virt. eigenvalues -- 0.67072 0.67472 0.67620 0.67807 0.67987 Alpha virt. eigenvalues -- 0.68470 0.68772 0.68991 0.69390 0.69853 Alpha virt. eigenvalues -- 0.70336 0.70672 0.70924 0.71399 0.71538 Alpha virt. eigenvalues -- 0.71883 0.72153 0.72361 0.73006 0.73171 Alpha virt. eigenvalues -- 0.73405 0.73750 0.74183 0.74687 0.75004 Alpha virt. eigenvalues -- 0.75536 0.75641 0.75820 0.76191 0.76256 Alpha virt. eigenvalues -- 0.76779 0.76998 0.77349 0.77813 0.77903 Alpha virt. eigenvalues -- 0.78586 0.78864 0.79342 0.79842 0.80114 Alpha virt. eigenvalues -- 0.80400 0.80659 0.81047 0.81433 0.81703 Alpha virt. eigenvalues -- 0.81945 0.82149 0.82310 0.83092 0.83163 Alpha virt. eigenvalues -- 0.83529 0.83820 0.84295 0.84430 0.85358 Alpha virt. eigenvalues -- 0.85594 0.85994 0.86447 0.86767 0.86962 Alpha virt. eigenvalues -- 0.87050 0.87344 0.87541 0.87748 0.88091 Alpha virt. eigenvalues -- 0.88321 0.88507 0.89162 0.89304 0.89795 Alpha virt. eigenvalues -- 0.90003 0.90621 0.90811 0.91273 0.91750 Alpha virt. eigenvalues -- 0.92094 0.92152 0.92561 0.92853 0.93684 Alpha virt. eigenvalues -- 0.93746 0.94025 0.94466 0.94835 0.94905 Alpha virt. eigenvalues -- 0.95254 0.95982 0.96227 0.96354 0.97091 Alpha virt. eigenvalues -- 0.97450 0.98194 0.98523 0.98695 0.99109 Alpha virt. eigenvalues -- 0.99423 0.99932 1.00297 1.00557 1.00876 Alpha virt. eigenvalues -- 1.01366 1.01626 1.02424 1.02618 1.02793 Alpha virt. eigenvalues -- 1.03168 1.03741 1.04099 1.04541 1.05315 Alpha virt. eigenvalues -- 1.05573 1.06026 1.06639 1.07136 1.07778 Alpha virt. eigenvalues -- 1.08005 1.09247 1.09437 1.09608 1.10098 Alpha virt. eigenvalues -- 1.10304 1.11280 1.11599 1.11849 1.12394 Alpha virt. eigenvalues -- 1.12760 1.13820 1.13864 1.15120 1.15942 Alpha virt. eigenvalues -- 1.16480 1.16673 1.16919 1.17086 1.17645 Alpha virt. eigenvalues -- 1.18105 1.18833 1.19253 1.19995 1.20494 Alpha virt. eigenvalues -- 1.20606 1.20989 1.21361 1.21782 1.22643 Alpha virt. eigenvalues -- 1.23224 1.23300 1.24225 1.24791 1.25398 Alpha virt. eigenvalues -- 1.26913 1.27097 1.27378 1.27881 1.28533 Alpha virt. eigenvalues -- 1.28684 1.29314 1.30359 1.30547 1.31546 Alpha virt. eigenvalues -- 1.31930 1.32594 1.32807 1.33425 1.34263 Alpha virt. eigenvalues -- 1.34443 1.35165 1.35665 1.36028 1.36749 Alpha virt. eigenvalues -- 1.37719 1.38303 1.38897 1.39234 1.40546 Alpha virt. eigenvalues -- 1.41055 1.41332 1.41990 1.42142 1.42404 Alpha virt. eigenvalues -- 1.43500 1.43767 1.43901 1.44470 1.45179 Alpha virt. eigenvalues -- 1.45332 1.45986 1.46325 1.47131 1.47857 Alpha virt. eigenvalues -- 1.48029 1.49125 1.49606 1.49878 1.50975 Alpha virt. eigenvalues -- 1.51184 1.51826 1.53039 1.53463 1.53899 Alpha virt. eigenvalues -- 1.54036 1.54472 1.54796 1.55373 1.56672 Alpha virt. eigenvalues -- 1.58127 1.58590 1.58798 1.59980 1.60304 Alpha virt. eigenvalues -- 1.61297 1.61736 1.63000 1.63545 1.64233 Alpha virt. eigenvalues -- 1.65494 1.66697 1.67124 1.67943 1.68858 Alpha virt. eigenvalues -- 1.69581 1.70030 1.70575 1.71545 1.72886 Alpha virt. eigenvalues -- 1.73404 1.74311 1.74789 1.75452 1.75657 Alpha virt. eigenvalues -- 1.76938 1.78013 1.79225 1.79927 1.80446 Alpha virt. eigenvalues -- 1.81970 1.82232 1.82439 1.83579 1.84203 Alpha virt. eigenvalues -- 1.84629 1.86557 1.87294 1.87461 1.89932 Alpha virt. eigenvalues -- 1.90443 1.90573 1.90986 1.91691 1.92847 Alpha virt. eigenvalues -- 1.93013 1.93450 1.95302 1.95956 1.97125 Alpha virt. eigenvalues -- 1.97611 2.00011 2.00595 2.01150 2.02502 Alpha virt. eigenvalues -- 2.02891 2.03537 2.05422 2.05761 2.06408 Alpha virt. eigenvalues -- 2.07696 2.07824 2.08247 2.08963 2.09859 Alpha virt. eigenvalues -- 2.10846 2.12142 2.12652 2.12866 2.13398 Alpha virt. eigenvalues -- 2.14948 2.15646 2.16223 2.18057 2.18297 Alpha virt. eigenvalues -- 2.19758 2.20232 2.21439 2.23001 2.23556 Alpha virt. eigenvalues -- 2.24797 2.26929 2.28625 2.29466 2.30501 Alpha virt. eigenvalues -- 2.30977 2.32209 2.33192 2.34280 2.34966 Alpha virt. eigenvalues -- 2.37777 2.39171 2.39949 2.41105 2.41838 Alpha virt. eigenvalues -- 2.42604 2.43165 2.44059 2.45765 2.47394 Alpha virt. eigenvalues -- 2.47963 2.49265 2.50409 2.50723 2.51556 Alpha virt. eigenvalues -- 2.52510 2.53374 2.55164 2.55732 2.57510 Alpha virt. eigenvalues -- 2.57702 2.59053 2.59869 2.60174 2.61144 Alpha virt. eigenvalues -- 2.62201 2.62693 2.64358 2.66635 2.67204 Alpha virt. eigenvalues -- 2.68446 2.69357 2.69618 2.71869 2.73245 Alpha virt. eigenvalues -- 2.73427 2.76514 2.78366 2.79345 2.80371 Alpha virt. eigenvalues -- 2.81648 2.82286 2.83115 2.83897 2.86222 Alpha virt. eigenvalues -- 2.86920 2.87631 2.89034 2.90172 2.90536 Alpha virt. eigenvalues -- 2.92378 2.92630 2.93511 2.93709 2.93864 Alpha virt. eigenvalues -- 2.94389 2.95015 2.96572 2.96806 2.97685 Alpha virt. eigenvalues -- 2.97805 2.99011 3.00160 3.00916 3.01522 Alpha virt. eigenvalues -- 3.02881 3.03347 3.04440 3.04826 3.07353 Alpha virt. eigenvalues -- 3.07949 3.08231 3.09460 3.11433 3.11773 Alpha virt. eigenvalues -- 3.12225 3.13233 3.14423 3.15197 3.16121 Alpha virt. eigenvalues -- 3.16995 3.17749 3.18482 3.18968 3.20175 Alpha virt. eigenvalues -- 3.21332 3.22546 3.23247 3.24703 3.25073 Alpha virt. eigenvalues -- 3.25867 3.27375 3.28611 3.29656 3.30013 Alpha virt. eigenvalues -- 3.30573 3.31797 3.33297 3.33989 3.34406 Alpha virt. eigenvalues -- 3.34683 3.35099 3.37032 3.38446 3.38691 Alpha virt. eigenvalues -- 3.39439 3.40334 3.40753 3.41407 3.42610 Alpha virt. eigenvalues -- 3.43837 3.44489 3.44981 3.45203 3.45561 Alpha virt. eigenvalues -- 3.46649 3.46806 3.47257 3.47463 3.48007 Alpha virt. eigenvalues -- 3.48685 3.48895 3.49814 3.50327 3.51598 Alpha virt. eigenvalues -- 3.52341 3.52930 3.53271 3.53341 3.53642 Alpha virt. eigenvalues -- 3.54842 3.55161 3.55344 3.57006 3.57390 Alpha virt. eigenvalues -- 3.58422 3.58748 3.59994 3.60713 3.61149 Alpha virt. eigenvalues -- 3.61353 3.62378 3.62653 3.63373 3.63663 Alpha virt. eigenvalues -- 3.63961 3.64218 3.65179 3.65593 3.65853 Alpha virt. eigenvalues -- 3.66071 3.66843 3.67462 3.68643 3.69120 Alpha virt. eigenvalues -- 3.69372 3.69970 3.71385 3.71681 3.72122 Alpha virt. eigenvalues -- 3.72925 3.73067 3.73769 3.74293 3.75119 Alpha virt. eigenvalues -- 3.75760 3.76355 3.76847 3.77299 3.77605 Alpha virt. eigenvalues -- 3.79382 3.80705 3.80898 3.81176 3.81929 Alpha virt. eigenvalues -- 3.82729 3.83380 3.83822 3.84951 3.85571 Alpha virt. eigenvalues -- 3.86603 3.87033 3.87312 3.88265 3.88660 Alpha virt. eigenvalues -- 3.89238 3.90989 3.91701 3.92695 3.93700 Alpha virt. eigenvalues -- 3.95167 3.95692 3.96273 3.97548 3.98373 Alpha virt. eigenvalues -- 3.98894 4.00067 4.00696 4.02059 4.03370 Alpha virt. eigenvalues -- 4.05618 4.07632 4.08611 4.09513 4.09798 Alpha virt. eigenvalues -- 4.10986 4.12469 4.13292 4.14472 4.15015 Alpha virt. eigenvalues -- 4.15596 4.15723 4.16706 4.17710 4.19575 Alpha virt. eigenvalues -- 4.20023 4.21056 4.23122 4.23901 4.24599 Alpha virt. eigenvalues -- 4.26161 4.27405 4.27705 4.29337 4.29535 Alpha virt. eigenvalues -- 4.31722 4.32885 4.35532 4.39533 4.41068 Alpha virt. eigenvalues -- 4.45241 4.45906 4.48288 4.53486 4.59639 Alpha virt. eigenvalues -- 4.60420 4.61355 4.63518 4.66590 4.68000 Alpha virt. eigenvalues -- 4.70654 4.77861 4.78744 4.81776 4.88684 Alpha virt. eigenvalues -- 4.90290 4.91273 4.91711 4.92994 4.95553 Alpha virt. eigenvalues -- 4.98073 5.05034 5.08433 5.12714 5.12718 Alpha virt. eigenvalues -- 5.14967 5.15625 5.18011 5.19451 5.20145 Alpha virt. eigenvalues -- 5.20651 5.23835 5.26638 5.27350 5.28181 Alpha virt. eigenvalues -- 5.31020 5.33356 5.37053 5.38385 5.39475 Alpha virt. eigenvalues -- 5.41451 5.44286 5.46931 5.51454 5.57680 Alpha virt. eigenvalues -- 5.63747 5.65539 5.70231 5.74383 5.78782 Alpha virt. eigenvalues -- 5.82504 5.87211 6.04860 6.07302 6.48037 Alpha virt. eigenvalues -- 6.58295 6.62653 6.75195 6.90525 6.97224 Alpha virt. eigenvalues -- 7.13514 7.28207 7.32735 7.44411 7.67848 Alpha virt. eigenvalues -- 8.19199 8.25472 8.26136 8.27373 8.27542 Alpha virt. eigenvalues -- 8.30313 8.31184 8.36015 8.36813 8.42052 Alpha virt. eigenvalues -- 8.44354 8.44961 8.46242 8.47994 8.48423 Alpha virt. eigenvalues -- 8.50241 8.52170 8.52697 8.53765 8.56709 Alpha virt. eigenvalues -- 8.56836 8.57341 8.58378 8.61395 8.63528 Alpha virt. eigenvalues -- 8.64663 8.65769 8.66806 8.67937 8.68500 Alpha virt. eigenvalues -- 8.69955 8.70581 8.70778 8.71974 8.72894 Alpha virt. eigenvalues -- 8.74052 8.74732 8.79061 8.80274 8.80890 Alpha virt. eigenvalues -- 8.82088 8.83790 8.86934 8.88082 8.89806 Alpha virt. eigenvalues -- 8.90096 8.90918 8.92850 8.95013 8.96112 Alpha virt. eigenvalues -- 8.98010 9.21548 9.24619 9.32253 9.36701 Alpha virt. eigenvalues -- 9.38783 9.43471 9.46475 9.69953 9.78226 Alpha virt. eigenvalues -- 9.97499 10.02181 17.50349 17.91832 18.02322 Alpha virt. eigenvalues -- 23.83560 23.87232 24.00938 24.04854 24.11989 Alpha virt. eigenvalues -- 24.13915 24.15243 24.15950 24.16966 24.19370 Alpha virt. eigenvalues -- 24.20340 24.21088 24.22251 24.23881 24.27999 Alpha virt. eigenvalues -- 24.30102 24.30907 24.33645 24.34169 24.38680 Alpha virt. eigenvalues -- 24.38843 24.42600 35.80108 35.82118 35.93677 Alpha virt. eigenvalues -- 35.96081 36.05932 50.45056 67.22025 67.27638 Alpha virt. eigenvalues -- 190.05067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.956937 -0.008382 0.000015 0.025759 -0.037182 -0.014303 2 F -0.008382 9.352634 0.000133 -0.001042 -0.027071 -0.002561 3 F 0.000015 0.000133 9.379179 0.002271 0.001098 0.000111 4 O 0.025759 -0.001042 0.002271 8.670645 0.024909 -0.038153 5 N -0.037182 -0.027071 0.001098 0.024909 6.706782 -0.086073 6 N -0.014303 -0.002561 0.000111 -0.038153 -0.086073 7.623408 7 N -0.000008 0.002111 0.000457 -0.001311 -0.082888 0.019574 8 N -0.201947 0.000610 -0.000016 0.084119 0.015090 0.005690 9 N 0.000057 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001300 -0.000102 -0.000785 0.000096 0.050656 0.368954 11 C 0.010315 -0.038131 -0.005660 -0.014370 0.399546 -0.173399 12 C 0.534339 0.058958 0.001279 -0.029393 -0.845468 -0.693269 13 C -0.137853 -0.138032 -0.026388 0.033068 -0.143488 0.088830 14 C 0.641640 -0.050311 0.005888 -0.037416 -0.117154 -0.151121 15 C -0.310408 -0.001012 -0.003901 0.071076 0.013834 0.002499 16 C -3.227939 0.030746 0.000431 0.101320 -0.069034 -0.073173 17 C -4.597336 -0.001289 -0.000004 -0.029750 0.036431 0.011718 18 C 4.213452 0.005707 0.000029 -0.051049 -0.037850 -0.040093 19 C -0.023259 0.000000 0.000000 0.000360 0.000045 0.000199 20 C 0.490834 0.000024 -0.000001 -0.007289 -0.003708 -0.002676 21 C -0.426355 0.000021 0.000000 -0.003684 0.000379 0.000357 22 C -0.037015 -0.000001 0.000000 0.000793 -0.000791 0.000052 23 C -0.063594 0.000000 0.000000 -0.000044 -0.000044 0.000962 24 C -0.068357 0.000000 0.000001 -0.003858 0.000113 0.006244 25 C 0.508982 0.000013 0.000000 0.021715 -0.000353 0.001745 26 C -0.263864 -0.030874 -0.085397 -0.104297 0.117758 0.471164 27 C 0.046566 0.016396 -0.120206 -0.057332 0.151147 0.072753 28 C 0.032014 -0.005123 0.369190 0.047204 -0.025222 -0.093462 29 C -0.014493 0.085313 -0.184232 0.040495 0.002232 0.069967 30 C -0.009592 -0.001593 0.046348 -0.025156 0.114420 -0.058796 31 C -0.210778 0.105652 0.006674 -0.058680 0.253462 0.032553 32 H -0.000057 -0.000029 -0.000108 -0.000945 0.023995 -0.019399 33 H 0.004192 0.013427 -0.000372 0.001196 -0.059485 -0.006076 34 H 0.008916 -0.000203 0.000397 0.022130 -0.066361 0.076418 35 H -0.224702 0.025307 0.000359 -0.025403 -0.029759 -0.017675 36 H -0.253037 -0.000039 0.000000 -0.001271 -0.000650 -0.000075 37 H 0.010552 0.000004 0.000000 0.000297 0.000260 0.000071 38 H 0.001214 0.000000 0.000000 0.000010 -0.000010 -0.000001 39 H 0.000351 0.000000 0.000000 -0.000099 0.000048 0.000015 40 H 0.010171 0.000051 -0.000011 0.006369 0.003691 -0.003155 41 H -0.004235 -0.000473 -0.018016 -0.008832 0.006215 -0.006957 42 H -0.000161 -0.000233 -0.019991 -0.000161 -0.001315 0.000888 43 H 0.001604 -0.031272 -0.000354 -0.000509 0.001448 -0.002619 44 H -0.095388 -0.030792 -0.000073 0.000235 0.178940 0.055623 45 H -0.082877 0.000968 0.000042 0.004879 -0.083492 0.058885 46 H -0.015152 -0.001482 0.000734 -0.000223 0.001641 0.000102 47 H 0.039814 -0.000189 -0.000220 0.005908 -0.001965 -0.000723 48 H -0.010289 0.001143 -0.002244 0.005659 0.005064 0.001464 7 8 9 10 11 12 1 S -0.000008 -0.201947 0.000057 -0.001300 0.010315 0.534339 2 F 0.002111 0.000610 0.000000 -0.000102 -0.038131 0.058958 3 F 0.000457 -0.000016 0.000000 -0.000785 -0.005660 0.001279 4 O -0.001311 0.084119 0.000000 0.000096 -0.014370 -0.029393 5 N -0.082888 0.015090 0.000000 0.050656 0.399546 -0.845468 6 N 0.019574 0.005690 0.000000 0.368954 -0.173399 -0.693269 7 N 6.802786 0.000215 0.000000 0.341312 0.317804 0.085840 8 N 0.000215 7.554409 -0.000010 0.001165 0.008224 0.120072 9 N 0.000000 -0.000010 6.440802 0.000000 0.000000 0.000005 10 C 0.341312 0.001165 0.000000 5.260715 -0.381641 -0.088220 11 C 0.317804 0.008224 0.000000 -0.381641 6.249550 -0.963795 12 C 0.085840 0.120072 0.000005 -0.088220 -0.963795 15.183361 13 C 0.037077 0.092890 -0.000015 -0.080591 0.105187 -2.129753 14 C 0.002724 -0.458882 0.000027 -0.027077 -0.144479 1.169440 15 C -0.000004 0.145385 0.000000 0.003987 -0.000768 -0.268187 16 C 0.003503 0.114790 -0.000152 -0.016299 -0.060699 0.386185 17 C -0.000441 0.053510 0.000546 0.005769 -0.000938 -0.301647 18 C 0.000243 -0.155559 -0.001726 -0.008975 0.007394 0.198280 19 C 0.000000 0.003369 0.104940 0.000048 -0.000018 -0.001386 20 C 0.000016 -0.191581 0.039013 -0.001809 0.000065 -0.010126 21 C -0.000017 -0.080079 0.004801 -0.000145 0.000345 -0.046079 22 C 0.000002 -0.028806 -0.033618 -0.000091 -0.000032 0.001449 23 C -0.000004 0.045084 0.576772 0.000087 -0.000012 -0.004196 24 C -0.000008 0.034336 0.001366 0.001559 -0.000506 -0.025235 25 C 0.000019 0.217285 -0.006008 0.000014 0.000545 0.039339 26 C 0.011517 0.117571 -0.000003 0.084497 0.101230 -2.550164 27 C -0.028148 0.004658 0.000000 0.040886 0.119933 -1.517127 28 C 0.015876 0.000961 0.000000 -0.054118 -0.062744 0.719389 29 C 0.004692 0.003476 0.000000 0.020696 0.059395 -0.440195 30 C -0.032217 -0.014829 0.000000 0.009786 0.109114 -0.451854 31 C -0.010563 -0.001692 0.000000 0.038278 0.038914 -1.243475 32 H 0.000100 -0.000224 0.000000 0.354852 -0.040742 0.013178 33 H 0.020597 -0.000327 0.000000 -0.035892 0.311883 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-0.001482 -0.000189 0.001143 3 F -0.000354 -0.000073 0.000042 0.000734 -0.000220 -0.002244 4 O -0.000509 0.000235 0.004879 -0.000223 0.005908 0.005659 5 N 0.001448 0.178940 -0.083492 0.001641 -0.001965 0.005064 6 N -0.002619 0.055623 0.058885 0.000102 -0.000723 0.001464 7 N -0.001469 -0.011641 0.007319 0.000080 0.000005 0.000024 8 N -0.000122 0.024481 -0.026184 -0.007030 -0.012247 0.018462 9 N 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 10 C 0.000698 0.014595 -0.035236 -0.000522 -0.000242 0.001054 11 C 0.003521 0.009486 -0.007737 0.002918 -0.000676 -0.006622 12 C 0.008108 -0.276372 0.248870 -0.024193 0.006172 -0.001260 13 C -0.000625 -0.074579 0.167176 0.097122 -0.071601 0.034564 14 C -0.001565 -0.034478 -0.064476 -0.057430 0.008383 -0.151687 15 C 0.000393 0.079885 -0.069051 0.265100 0.443333 0.483652 16 C -0.003147 0.048632 0.061376 -0.048693 0.009101 -0.111023 17 C -0.000502 0.086810 -0.000748 -0.001468 -0.008848 -0.012182 18 C 0.000057 -0.140679 -0.046174 -0.054912 -0.007342 -0.009948 19 C 0.000000 0.000185 0.002072 0.000307 -0.000151 0.000018 20 C -0.000031 -0.007649 0.009051 -0.003424 0.000537 -0.001924 21 C -0.000018 -0.003260 -0.002354 0.002051 -0.000460 -0.000641 22 C -0.000001 -0.001231 -0.001209 0.000978 0.000372 -0.000119 23 C 0.000000 0.000330 0.008455 0.001485 -0.000978 0.000160 24 C 0.000001 0.004907 0.000724 -0.001537 -0.001548 0.000953 25 C 0.000040 -0.002652 0.001597 0.003925 -0.002219 0.003897 26 C 0.002156 0.129842 0.012352 0.078087 -0.033292 0.024955 27 C 0.009810 -0.008861 0.034919 0.048454 -0.016330 0.031695 28 C -0.010589 -0.054642 0.007482 0.020671 0.000035 -0.030371 29 C -0.111095 0.019626 0.003440 0.004088 0.000757 0.010254 30 C 0.361285 0.042554 -0.033316 -0.021527 0.006857 0.019576 31 C 0.032202 0.204324 -0.018922 -0.009078 -0.005886 0.062924 32 H 0.000079 0.002287 -0.004945 -0.000016 -0.000016 0.000000 33 H -0.004216 -0.035129 0.016174 0.000019 0.000103 -0.001582 34 H -0.000519 0.000774 0.029326 0.003092 0.003194 0.000520 35 H -0.006706 -0.030887 0.007345 -0.006171 -0.011215 -0.027610 36 H -0.000011 0.001461 -0.003005 -0.001487 0.001847 -0.000885 37 H 0.000000 0.000259 -0.000072 0.000656 -0.000619 0.000127 38 H 0.000000 -0.000009 -0.000274 -0.000058 0.000056 -0.000008 39 H 0.000000 0.000059 -0.000476 0.000260 -0.000002 -0.000001 40 H -0.000002 -0.000668 -0.004885 -0.004500 0.000324 0.000529 41 H 0.002114 0.002851 -0.004132 -0.001848 0.000198 0.000609 42 H 0.011309 0.000198 -0.000216 -0.000004 0.000094 -0.000757 43 H 0.410562 -0.000644 -0.000001 0.000287 -0.000013 -0.000326 44 H -0.000644 0.600038 -0.091383 0.000839 -0.000852 0.006074 45 H -0.000001 -0.091383 0.589256 0.004905 -0.002354 0.000109 46 H 0.000287 0.000839 0.004905 0.436728 -0.000787 -0.012292 47 H -0.000013 -0.000852 -0.002354 -0.000787 0.345030 0.019220 48 H -0.000326 0.006074 0.000109 -0.012292 0.019220 0.421352 Mulliken charges: 1 1 S -1.197864 2 F -0.328982 3 F -0.346655 4 O -0.670247 5 N 0.610157 6 N -0.486487 7 N -0.506438 8 N -0.432661 9 N -0.123179 10 C 0.126974 11 C 0.087575 12 C -1.127762 13 C -0.187657 14 C -0.370420 15 C -1.045518 16 C 2.014464 17 C 1.200182 18 C -1.014030 19 C -1.413601 20 C 0.434218 21 C -0.208865 22 C -0.488113 23 C 1.295118 24 C -0.560861 25 C -0.314137 26 C 0.344128 27 C -0.459888 28 C 0.064896 29 C -0.150263 30 C -0.343561 31 C 0.290373 32 H 0.262444 33 H 0.226129 34 H 0.473238 35 H 0.316461 36 H 0.281271 37 H 0.271796 38 H 0.326430 39 H 0.332932 40 H 0.308499 41 H 0.358477 42 H 0.310907 43 H 0.330680 44 H 0.386577 45 H 0.306808 46 H 0.299307 47 H 0.289436 48 H 0.227712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.197864 2 F -0.328982 3 F -0.346655 4 O -0.197009 5 N 0.610157 6 N -0.486487 7 N -0.506438 8 N -0.432661 9 N -0.123179 10 C 0.389418 11 C 0.313704 12 C -0.434376 13 C -0.187657 14 C -0.053959 15 C -0.229063 16 C 2.014464 17 C 1.481453 18 C -1.014030 19 C -1.413601 20 C 0.434218 21 C 0.062932 22 C -0.161683 23 C 1.295118 24 C -0.227928 25 C -0.005638 26 C 0.344128 27 C -0.101410 28 C 0.064896 29 C 0.160643 30 C -0.012882 31 C 0.290373 Electronic spatial extent (au): = 100256.4804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7989 Y= 1.1316 Z= -2.3326 Tot= 12.0803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.1289 YY= -196.3171 ZZ= -234.3200 XY= -93.4325 XZ= -89.6167 YZ= 11.4894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7931 YY= 13.6049 ZZ= -24.3980 XY= -93.4325 XZ= -89.6167 YZ= 11.4894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.7268 YYY= -5216.6681 ZZZ= -4018.0353 XYY= -957.9995 XXY= -1640.8172 XXZ= -1202.1385 XZZ= -1011.3534 YZZ= -1434.0904 YYZ= -1007.2799 XYZ= -536.9056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3710.4194 YYYY= -97179.9185 ZZZZ= -61363.4441 XXXY= -2006.7749 XXXZ= -2551.5406 YYYX= -11187.3291 YYYZ= -25062.3073 ZZZX= -12479.7497 ZZZY= -22976.5260 XXYY= -15660.4435 XXZZ= -10830.0374 YYZZ= -20270.9353 XXYZ= -8169.9303 YYXZ= -4640.4164 ZZXY= -5253.9174 N-N= 3.124849509061D+03 E-N=-1.045760844489D+04 KE= 1.789522256037D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\09-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1\S,0,-2 .890579,8.119621,6.736988\F,0,-1.791673,10.949689,2.997316\F,0,2.39448 ,9.331169,-0.055429\O,0,1.183971,8.321691,4.47251\N,0,1.087302,11.2912 16,4.952012\N,0,2.380154,11.059441,5.300214\N,0,2.199684,12.986379,4.1 01172\N,0,-0.46505,7.306227,6.528887\N,0,3.548603,3.960363,12.091693\C ,0,2.994642,12.107475,4.76693\C,0,1.005741,12.431526,4.235605\C,0,0.04 4042,10.32647,5.220974\C,0,0.056602,9.133656,4.228734\C,0,-1.258692,8. 307766,4.410416\C,0,-1.274065,7.084744,3.494562\C,0,-1.414436,7.885539 ,5.841689\C,0,-2.15705,7.389729,8.101168\C,0,-0.862627,7.020887,7.8181 3\C,0,2.79605,4.482391,11.364713\C,0,0.072687,6.371675,8.737793\C,0,-0 .237073,6.211753,10.098191\C,0,0.648857,5.592984,10.961962\C,0,1.87962 3,5.117868,10.479833\C,0,2.202154,5.274596,9.123119\C,0,1.306301,5.894 271,8.26804\C,0,0.174399,9.633459,2.798689\C,0,1.246371,9.243663,1.994 293\C,0,1.348333,9.725579,0.698103\C,0,0.418405,10.595767,0.149863\C,0 ,-0.651549,10.996938,0.942912\C,0,-0.751063,10.513715,2.237213\H,0,4.0 623,12.243072,4.873682\H,0,0.066288,12.812187,3.857674\H,0,1.017138,7. 871505,5.320391\H,0,-2.099043,8.959642,4.152215\H,0,-2.713881,7.260902 ,9.018082\H,0,-1.177912,6.584395,10.490654\H,0,0.39994,5.477117,12.011 305\H,0,3.152042,4.907708,8.749055\H,0,1.553789,6.009972,7.21849\H,0,1 .994987,8.567742,2.387537\H,0,0.533049,10.951018,-0.867547\H,0,-1.4052 2,11.682012,0.571976\H,0,-0.910147,10.85547,5.179017\H,0,0.183554,9.94 8795,6.236595\H,0,-0.413831,6.443998,3.702329\H,0,-2.185051,6.501259,3 .644939\H,0,-1.231904,7.387966,2.445271\\Version=ES64L-G09RevD.01\HF=- 1795.6639569\RMSD=6.776e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 1 days 7 hours 26 minutes 51.3 seconds. File lengths (MBytes): RWF= 2007 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 9 05:54:32 2024.