Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_dmso_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-22241.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= 22243. 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 9-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=dmso) ---------------------------------------------------------------------- 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=21,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=21/2; 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 -2.89112 8.11595 6.73498 F -1.79194 10.94952 2.99747 F 2.39673 9.33483 -0.05386 O 1.18469 8.32299 4.47324 N 1.08522 11.29222 4.95387 N 2.37817 11.06132 5.30232 N 2.1965 12.98871 4.10423 N -0.46464 7.30513 6.52785 N 3.54899 3.96001 12.09107 C 2.99198 12.11012 4.76977 C 1.00294 12.4328 4.23803 C 0.04263 10.32644 5.22187 C 0.05677 9.13413 4.22907 C -1.25797 8.3071 4.4095 C -1.27186 7.0846 3.49293 C -1.41422 7.88392 5.84044 C -2.15768 7.38601 8.09916 C -0.86271 7.01865 7.81669 C 2.79631 4.48171 11.36396 C 0.07268 6.36983 8.73654 C -0.23753 6.20928 10.09676 C 0.64848 5.59087 10.96071 C 1.87978 5.11678 10.47892 C 2.20278 5.27414 9.12238 C 1.30684 5.89345 8.26713 C 0.17506 9.63466 2.79931 C 1.24766 9.24585 1.99528 C 1.34994 9.72834 0.69933 C 0.41975 10.59816 0.15097 C -0.65084 10.99835 0.94366 C -0.75068 10.51456 2.23772 H 4.0595 12.24653 4.87692 H 0.06328 12.81289 3.86003 H 1.01737 7.87193 5.3206 H -2.09867 8.95847 4.15117 H -2.71494 7.25608 9.01566 H -1.17878 6.58115 10.48896 H 0.3992 5.47453 12.00991 H 3.15307 4.90803 8.74857 H 1.55468 6.00964 7.21772 H 1.99646 8.57016 2.38858 H 0.53464 10.95387 -0.86626 H -1.40476 11.68308 0.5726 H -0.91196 10.85468 5.17971 H 0.18193 9.94838 6.23738 H -0.41124 6.4444 3.70079 H -2.18246 6.50032 3.64248 H -1.22939 7.38846 2.44383 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891117 8.115953 6.734985 2 9 0 -1.791939 10.949516 2.997470 3 9 0 2.396727 9.334833 -0.053858 4 8 0 1.184690 8.322988 4.473244 5 7 0 1.085220 11.292217 4.953866 6 7 0 2.378167 11.061315 5.302321 7 7 0 2.196498 12.988708 4.104228 8 7 0 -0.464643 7.305130 6.527849 9 7 0 3.548987 3.960013 12.091066 10 6 0 2.991983 12.110120 4.769771 11 6 0 1.002938 12.432804 4.238032 12 6 0 0.042628 10.326440 5.221875 13 6 0 0.056771 9.134131 4.229065 14 6 0 -1.257972 8.307098 4.409501 15 6 0 -1.271856 7.084601 3.492926 16 6 0 -1.414215 7.883915 5.840442 17 6 0 -2.157677 7.386012 8.099165 18 6 0 -0.862712 7.018645 7.816690 19 6 0 2.796310 4.481708 11.363959 20 6 0 0.072683 6.369829 8.736536 21 6 0 -0.237534 6.209277 10.096763 22 6 0 0.648481 5.590874 10.960708 23 6 0 1.879783 5.116778 10.478917 24 6 0 2.202779 5.274138 9.122376 25 6 0 1.306837 5.893448 8.267135 26 6 0 0.175057 9.634662 2.799313 27 6 0 1.247662 9.245848 1.995279 28 6 0 1.349940 9.728335 0.699329 29 6 0 0.419754 10.598163 0.150966 30 6 0 -0.650838 10.998353 0.943655 31 6 0 -0.750684 10.514558 2.237720 32 1 0 4.059503 12.246528 4.876921 33 1 0 0.063282 12.812891 3.860030 34 1 0 1.017375 7.871931 5.320596 35 1 0 -2.098672 8.958467 4.151172 36 1 0 -2.714941 7.256079 9.015661 37 1 0 -1.178783 6.581150 10.488960 38 1 0 0.399203 5.474534 12.009910 39 1 0 3.153067 4.908025 8.748567 40 1 0 1.554680 6.009635 7.217723 41 1 0 1.996460 8.570163 2.388585 42 1 0 0.534636 10.953873 -0.866256 43 1 0 -1.404761 11.683082 0.572602 44 1 0 -0.911958 10.854680 5.179710 45 1 0 0.181925 9.948384 6.237379 46 1 0 -0.411235 6.444398 3.700793 47 1 0 -2.182460 6.500318 3.642481 48 1 0 -1.229387 7.388459 2.443833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817291 0.000000 3 F 8.691108 5.427958 0.000000 4 O 4.665891 4.235195 4.794530 0.000000 5 N 5.391873 3.496137 5.534320 3.009520 0.000000 6 N 6.204276 4.765986 5.627587 3.100031 1.358841 7 N 7.519870 4.614201 5.539005 4.788410 2.198842 8 N 2.566732 5.244696 7.458284 2.824489 4.558109 9 N 9.350635 12.651962 13.331000 9.091571 10.524780 10 C 7.377418 5.232013 5.596780 4.206733 2.082931 11 C 6.327214 3.398599 5.473609 4.120552 1.349121 12 C 3.972734 2.949888 5.861606 2.424577 1.446220 13 C 4.000796 2.868829 4.884578 1.410595 2.498075 14 C 2.848083 3.043243 5.859577 2.443545 3.833773 15 C 3.767843 3.931098 5.576892 2.920487 5.039264 16 C 1.742208 4.197985 7.167372 2.969229 4.318532 17 C 1.712231 6.233748 9.540036 5.019626 5.972246 18 C 2.547273 6.288091 8.828035 4.131803 5.500329 19 C 8.184251 11.527476 12.412858 8.052000 9.507900 20 C 3.979858 7.575436 9.563653 4.819445 6.289970 21 C 4.688120 8.676751 10.942739 6.173691 7.350874 22 C 6.063127 9.903729 11.764109 7.059685 8.293263 23 C 6.765616 10.172238 11.357754 6.843321 8.324276 24 C 6.302644 9.256466 10.036440 5.652116 7.405585 25 C 4.990975 7.933196 9.070276 4.506794 6.338263 26 C 5.215114 2.374275 3.628540 2.354122 2.866703 27 C 6.393041 3.625748 2.351006 2.644985 3.601007 28 C 7.550860 4.079723 1.348294 4.030477 4.540582 29 C 7.776409 3.621825 2.355075 4.944051 4.898204 30 C 6.845917 2.350032 3.612476 4.794240 4.379731 31 C 5.528124 1.360375 4.068080 3.680519 3.369384 32 H 8.296094 6.281238 5.962833 4.880745 3.124578 33 H 6.249405 2.767313 5.732397 4.668278 2.133843 34 H 4.163695 4.770816 5.738245 0.974398 3.440560 35 H 2.830881 2.321506 6.167053 3.359766 4.028384 36 H 2.443748 7.121238 10.616334 6.081034 6.872395 37 H 4.402276 8.693734 11.468132 6.693941 7.612958 38 H 6.754860 10.770358 12.822890 8.095185 9.170813 39 H 7.132845 9.696794 9.881871 5.815055 7.709323 40 H 4.943149 7.308407 8.040017 3.608415 5.766378 41 H 6.556364 4.514868 2.590456 2.250749 3.849754 42 H 8.807295 4.510138 2.597819 5.987853 5.855889 43 H 7.273832 2.562813 4.511988 5.762855 5.054528 44 H 3.719755 2.354895 6.375544 3.362215 2.056979 45 H 3.612340 3.923699 6.697869 2.599927 2.066213 46 H 4.260309 4.764147 5.507873 2.583168 5.225985 47 H 3.560344 4.512639 6.531948 3.917907 5.946407 48 H 4.658817 3.647479 4.814098 3.289319 5.186232 6 7 8 9 10 6 N 0.000000 7 N 2.276681 0.000000 8 N 4.867485 6.727456 0.000000 9 N 9.893754 12.129969 7.632065 0.000000 10 C 1.326790 1.359287 6.174709 10.969770 0.000000 11 C 2.214712 1.323449 5.804317 11.829653 2.084028 12 C 2.449746 3.602216 3.330346 10.000587 3.476292 13 C 3.202311 4.410417 2.983542 10.038831 4.214777 14 C 4.648048 5.826150 2.474007 10.050395 5.714446 15 C 5.693051 6.874711 3.148171 10.340773 6.713159 16 C 4.976706 6.489268 1.307367 8.893856 6.198526 17 C 6.473335 8.143007 2.311264 7.761363 7.740869 18 C 5.759213 7.666994 1.379001 6.862114 7.075698 19 C 8.955977 11.199666 6.480238 1.169347 10.085349 20 C 6.254529 8.353348 2.458008 5.398590 7.563629 21 C 7.305535 9.369934 3.740270 4.834685 8.580593 22 C 8.058218 10.204686 4.881389 3.514307 9.290870 23 C 7.898294 10.134311 5.088827 2.592947 9.096052 24 C 6.936498 9.203067 4.239297 3.514587 8.142399 25 C 6.053488 8.274298 2.855889 4.836099 7.329276 26 C 3.626856 4.127790 4.442737 11.398321 4.236233 27 C 3.938336 4.399654 5.219441 11.625879 4.352530 28 C 4.901186 4.789575 6.567822 12.956891 4.993766 29 C 5.530493 4.949728 7.231242 14.015103 5.498703 30 C 5.308183 4.696601 6.697596 13.836240 5.398642 31 C 4.413664 4.276816 5.365394 12.591174 4.792145 32 H 2.100616 2.149110 6.900063 10.998675 1.081521 33 H 3.241437 2.154334 6.142589 12.580681 3.146237 34 H 3.467601 5.389925 1.993765 8.218967 4.707943 35 H 5.078307 5.890122 3.324480 10.950914 6.019165 36 H 7.362640 9.005967 3.354915 7.717445 8.611520 37 H 7.721722 9.654746 4.089565 5.638166 8.981866 38 H 8.950987 11.054089 5.843826 3.495926 10.157417 39 H 7.095073 9.369223 4.874990 3.496824 8.229638 40 H 5.465013 7.668979 2.496377 5.650459 6.728612 41 H 3.852453 4.744153 4.979040 10.853661 4.380914 42 H 6.439060 5.622104 8.305701 15.029723 6.256218 43 H 6.088299 5.210193 7.450856 14.726182 6.093435 44 H 3.298887 3.920872 3.823202 10.733280 4.121278 45 H 2.633710 4.225211 2.736643 9.025705 3.837109 46 H 5.626862 7.056276 2.955665 9.604801 6.695148 47 H 6.660111 7.841409 3.453110 10.520514 7.714630 48 H 5.888571 6.771735 4.155835 11.298505 6.747150 11 12 13 14 15 11 C 0.000000 12 C 2.515335 0.000000 13 C 3.431699 1.551603 0.000000 14 C 4.707713 2.535597 1.563678 0.000000 15 C 5.859449 3.902134 2.551024 1.528006 0.000000 16 C 5.394695 2.910489 2.514632 1.500363 2.483949 17 C 7.097038 4.665432 4.789298 3.907875 4.700315 18 C 6.752819 4.300490 4.265183 3.664052 4.343580 19 C 10.826585 8.914530 8.947448 8.912648 9.234619 20 C 7.606680 5.292307 5.287619 4.924113 5.460232 21 C 8.636885 6.387022 6.562870 6.147121 6.741415 22 C 9.598543 7.465042 7.630191 7.343756 7.854087 23 C 9.656176 7.625759 7.650042 7.540654 7.912599 24 C 8.748882 6.738391 6.591615 6.586868 6.858686 25 C 7.686950 5.524785 5.326415 5.223532 5.555319 26 C 3.253444 2.522876 1.519445 2.531542 3.012884 27 C 3.904679 3.609807 2.533871 3.603876 3.641690 28 C 4.467324 4.745547 3.805838 4.752525 4.654818 29 C 4.517756 5.092168 4.348107 5.118483 5.135695 30 C 3.955445 4.385833 3.843170 4.429848 4.711889 31 C 3.279650 3.093528 2.554020 3.137970 3.689413 32 H 3.128173 4.465536 5.111614 6.634239 7.548796 33 H 1.081806 2.835046 3.697229 4.727558 5.893273 34 H 4.687613 2.642819 1.925448 2.489311 3.033289 35 H 4.658170 2.757339 2.163992 1.094437 2.151345 36 H 7.965353 5.605722 5.841316 4.944098 5.710736 37 H 8.836055 6.577327 6.872452 6.320205 7.014743 38 H 10.449120 8.351381 8.605316 8.278639 8.827444 39 H 9.032734 7.174372 6.919026 7.059636 7.206885 40 H 7.102118 4.990442 4.575837 4.590801 4.797809 41 H 4.396309 3.863871 2.732731 3.839874 3.756109 42 H 5.334820 6.140121 5.431585 6.168669 6.102225 43 H 4.449098 5.054815 4.690730 5.112789 5.449035 44 H 2.654065 1.091810 2.191449 2.683863 4.145873 45 H 3.292992 1.092510 2.170713 2.847501 4.224542 46 H 6.176530 4.194035 2.780785 2.165383 1.092583 47 H 6.759869 4.699437 3.506452 2.169666 1.092224 48 H 5.800676 4.238782 2.808670 2.169923 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226747 1.375385 0.000000 19 C 7.733872 6.605744 5.692768 0.000000 20 C 3.590360 2.532464 1.463572 4.229243 0.000000 21 C 4.722844 3.010324 2.498931 3.714093 1.404361 22 C 5.977447 4.391523 3.769229 2.450720 2.425955 23 C 6.326367 5.207084 4.269172 1.423599 2.805644 24 C 5.537569 4.951823 3.761031 2.450494 2.426256 25 C 4.153904 3.776085 2.485138 3.715085 1.403714 26 C 3.852190 6.211804 5.752789 10.333299 6.776447 27 C 4.870906 7.232755 6.580497 10.623912 7.422709 28 C 6.121559 8.517478 7.930642 11.973029 8.803843 29 C 6.565114 8.951812 8.556927 12.991930 9.576601 30 C 5.853289 8.156034 7.944909 12.764491 9.092619 31 C 4.510007 6.791463 6.584745 11.500638 7.751859 32 H 7.065575 8.524130 7.758943 10.196556 8.082509 33 H 5.513604 7.235602 7.077140 11.540667 8.080436 34 H 2.486567 4.247060 3.239338 7.154052 3.849338 35 H 2.115839 4.250029 4.327416 9.799312 5.695735 36 H 3.488278 1.080459 2.219157 6.601933 2.938400 37 H 4.833357 2.705024 2.726230 4.579808 2.163750 38 H 6.867018 5.048298 4.643253 2.673776 3.409273 39 H 6.178445 5.896282 4.631370 2.673817 3.409660 40 H 3.771494 4.056223 2.687126 4.589932 2.152405 41 H 4.900914 7.160293 6.328222 9.895078 6.988481 42 H 7.629054 10.017832 9.634944 14.020779 10.650844 43 H 6.494913 8.699474 8.632937 13.636795 9.852072 44 H 3.084522 4.701775 4.655239 9.623459 5.808134 45 H 2.639556 3.937732 3.488389 7.937341 4.366208 46 H 2.766998 4.825181 4.180215 8.536077 5.059491 47 H 2.708426 4.543908 4.408449 9.406602 5.572441 48 H 3.437527 5.731013 5.398037 10.209020 6.506236 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413012 1.404633 0.000000 24 C 2.789093 2.428092 1.403315 0.000000 25 C 2.415030 2.789322 2.413185 1.384808 0.000000 26 C 8.071943 9.120566 9.071587 7.943988 6.721212 27 C 8.778417 9.700349 9.456263 8.214757 7.111840 28 C 10.159508 11.086322 10.825319 9.566343 8.484097 29 C 10.890970 11.915359 11.783202 10.583507 9.423028 30 C 10.338542 11.457330 11.485564 10.382738 9.139251 31 C 8.975707 10.113894 10.196701 9.142398 7.870317 32 H 9.064198 9.640812 9.325603 8.371710 7.709238 33 H 9.088182 10.144931 10.312104 9.439414 8.297451 34 H 5.210661 6.095094 5.911251 4.754707 3.560937 35 H 6.809694 8.078200 8.403989 7.535889 6.158976 36 H 2.898641 4.227141 5.275340 5.303155 4.311815 37 H 1.085384 2.131217 3.391064 3.874377 3.404078 38 H 2.146023 1.084666 2.159640 3.410410 3.873971 39 H 3.873895 3.410689 2.158458 1.084813 2.147417 40 H 3.397169 3.873822 3.396803 2.142123 1.084523 41 H 8.365436 9.174666 8.797326 7.500019 6.495978 42 H 11.970598 12.986601 12.829421 11.610980 10.470102 43 H 11.046927 12.216528 12.330436 11.277745 10.003922 44 H 6.797943 7.972613 8.294512 7.509238 6.250525 45 H 5.389964 6.443245 6.649645 5.852831 4.672028 46 H 6.402647 7.386330 7.276971 6.131569 4.909867 47 H 6.747236 7.899225 8.071732 7.124822 5.825024 48 H 7.806509 8.904766 8.910109 7.800837 6.525208 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.408123 1.386629 0.000000 29 C 2.828772 2.432217 1.386560 0.000000 30 C 2.446471 2.789532 2.382384 1.390926 0.000000 31 C 1.395206 2.379451 2.719819 2.394046 1.385147 32 H 5.121252 5.021393 5.579902 6.188661 6.262255 33 H 3.352425 4.195694 4.600001 4.334657 3.508242 34 H 3.189606 3.605331 4.991287 5.874910 5.631613 35 H 2.730312 3.991042 4.939721 5.003271 4.067619 36 H 7.256220 8.303443 9.581059 9.978911 9.133587 37 H 8.383763 9.226639 10.589433 11.205616 10.531061 38 H 10.109006 10.734781 12.121385 12.918458 12.412782 39 H 8.161082 8.249495 9.553894 10.666181 10.605585 40 H 5.879331 6.151525 7.507337 8.501865 8.313576 41 H 2.149271 1.082561 2.147775 3.406718 3.871965 42 H 3.912290 3.407952 2.148888 1.083729 2.164048 43 H 3.413223 3.872915 3.380159 2.164181 1.083944 44 H 2.887271 4.170480 5.143797 5.208409 4.246527 45 H 3.452357 4.429985 5.664157 6.125618 5.460718 46 H 3.366629 3.675437 4.784848 5.526805 5.328952 47 H 4.011600 4.692222 5.617837 5.979509 5.464599 48 H 2.672874 3.128397 3.895028 4.275407 3.951783 31 32 33 34 35 31 C 0.000000 32 H 5.753521 0.000000 33 H 2.928611 4.162285 0.000000 34 H 4.428728 5.346820 5.239908 0.000000 35 H 2.810656 7.018631 4.428927 3.501123 0.000000 36 H 7.772804 9.376931 8.073241 5.288002 5.190488 37 H 9.150843 9.541024 9.182594 5.762049 6.831207 38 H 11.055305 10.494629 10.972004 7.132781 8.951923 39 H 9.437352 8.346550 9.794461 5.009681 8.069875 40 H 7.099962 7.117045 7.731925 2.712182 5.607702 41 H 3.369011 4.895265 4.889076 3.169041 4.475221 42 H 3.388172 6.861467 5.100579 6.928820 6.007540 43 H 2.136793 6.978740 3.773434 6.552485 4.550956 44 H 2.965973 5.171494 2.554846 3.555132 2.462073 45 H 4.145791 4.708282 3.724415 2.418703 3.245507 46 H 4.338434 7.418591 6.388132 2.588926 3.061181 47 H 4.487478 8.573498 6.703675 3.864756 2.511630 48 H 3.169248 7.582421 5.753353 3.682044 2.477012 36 37 38 39 40 36 H 0.000000 37 H 2.232917 0.000000 38 H 4.673042 2.455184 0.000000 39 H 6.325995 4.959157 4.305933 0.000000 40 H 4.797486 4.301098 4.958479 2.472219 0.000000 41 H 8.236641 8.924932 10.232499 7.429560 5.483799 42 H 11.040186 12.288102 13.994183 11.655612 9.530829 43 H 9.622898 11.154144 13.138203 11.555155 9.225179 44 H 5.560144 6.820732 8.792994 8.038898 5.806226 45 H 4.833135 5.591577 7.306481 6.367022 4.284772 46 H 5.849249 6.832792 8.404693 6.367473 4.052485 47 H 5.452135 6.920128 8.816523 7.554824 5.195127 48 H 6.738940 8.085690 9.890664 8.068961 5.695806 41 42 43 44 45 41 H 0.000000 42 H 4.291036 0.000000 43 H 4.955438 2.522562 0.000000 44 H 4.633389 6.217409 4.706862 0.000000 45 H 4.472722 7.183108 6.133225 1.771049 0.000000 46 H 3.469548 6.487524 6.181948 4.678515 4.366237 47 H 4.829067 6.895322 6.073715 4.789334 4.920668 48 H 3.435923 5.175002 4.687862 4.427242 4.789155 46 47 48 46 H 0.000000 47 H 1.773067 0.000000 48 H 1.772166 1.770282 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): 0.2417126 0.0696949 0.0646266 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 3124.8618888742 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.25D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.11D-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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1726 1607. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1275 227. Error on total polarization charges = 0.01701 SCF Done: E(RM06L) = -1795.66410811 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 0.12197928D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1726 1607. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1275 227. 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 156 NMult 151 NNew 5 Iteration 12 Dimension 162 NMult 156 NNew 6 Iteration 13 Dimension 165 NMult 162 NNew 3 Iteration 14 Dimension 166 NMult 165 NNew 1 *********************************************************************** 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 -0.4370 0.2876 -0.3594 0.4029 0.0355 2 -1.3056 0.9544 -1.2859 4.2688 0.3976 3 0.9878 -0.7747 1.0791 2.7402 0.2698 4 -0.3418 -0.1671 0.5684 0.4678 0.0489 5 0.3186 -0.3077 0.5073 0.4535 0.0478 6 -0.0635 -0.0168 0.0884 0.0121 0.0013 7 0.0042 -0.1522 0.1513 0.0461 0.0050 8 -0.0183 0.0141 -0.0098 0.0006 0.0001 9 0.0059 -0.0965 0.0329 0.0104 0.0012 10 -0.1876 -0.0919 0.1299 0.0605 0.0069 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0551 -0.0363 0.0453 0.0064 0.0323 2 0.1738 -0.1271 0.1712 0.0757 0.3612 3 -0.1391 0.1090 -0.1521 0.0544 0.2454 4 0.0514 0.0248 -0.0854 0.0106 0.0449 5 -0.0480 0.0464 -0.0767 0.0103 0.0436 6 0.0097 0.0026 -0.0136 0.0003 0.0012 7 -0.0009 0.0235 -0.0236 0.0011 0.0045 8 0.0030 -0.0022 0.0015 0.0000 0.0001 9 -0.0011 0.0151 -0.0055 0.0003 0.0010 10 0.0307 0.0151 -0.0213 0.0016 0.0064 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.1584 0.9018 -0.6494 2 4.1523 2.8867 -2.0365 3 -3.5940 -2.3171 1.6461 4 -1.6796 0.0355 -0.8884 5 -1.7029 -0.8977 0.5409 6 -0.2398 0.1678 -0.1568 7 -0.4932 0.1053 0.0565 8 0.0616 0.0538 -0.0365 9 -0.3373 -0.1507 -0.0756 10 -0.5968 -0.0224 -0.5477 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0143 -0.8757 1.5358 0.6371 0.9694 -0.0773 2 0.0220 -3.1225 5.5200 1.9392 3.1330 -0.0062 3 -0.0671 2.7064 -4.8360 -1.5076 -2.5482 -0.0920 4 -0.2595 0.9161 -1.4550 0.7971 0.7797 -1.2381 5 -0.0917 1.1744 -2.2257 -0.4748 -0.9161 -0.2764 6 -0.0224 0.0841 0.0507 0.1623 0.0507 -0.3110 7 -0.0448 0.8282 -0.0559 -0.0249 0.0390 -0.3467 8 0.0199 -0.0349 0.0531 0.0421 0.0529 -0.0313 9 -0.0972 0.4309 -0.0939 0.0239 -0.0547 0.1287 10 -0.3637 0.5967 0.1217 0.6286 0.4770 -0.3401 <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 5.0598 3.2497 0.4571 2.9222 89.27 2 37.0687 101.0157 -106.8787 10.4019 89.76 3 9.9260 79.6363 -103.4769 -4.6382 90.16 4 -23.9542 -13.7987 -5.7074 -14.4867 92.83 5 -9.4127 38.4383 -34.9731 -1.9825 90.37 6 0.4954 -2.2097 2.7471 0.3442 87.59 7 1.7578 -2.5156 7.6396 2.2940 84.61 8 0.0139 -0.0596 0.1027 0.0190 90.00 9 -2.4409 1.6267 -5.4710 -2.0950 104.25 10 -19.2593 -7.7725 -2.1248 -9.7189 102.40 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) 1 358.0075 -183.4032 -165.0532 3.1837 2 3833.6014 -1948.2774 -1851.7865 11.1792 3 2510.4512 -1269.3762 -1256.0638 -4.9963 4 -405.9278 4.1980 357.0971 -14.8776 5 383.6614 -195.3311 -194.0450 -1.9049 6 -10.7593 1.9937 9.8040 0.3462 7 1.4758 11.3298 -6.0519 2.2512 8 0.7992 -0.5360 -0.2531 0.0034 9 1.3955 -10.2804 1.7583 -2.3755 10 -79.1651 -1.4588 50.3247 -10.0997 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0241 -0.0104 -0.0163 0.0508 0.0339 2 -0.2269 -0.1213 -0.2202 0.5684 0.3789 3 -0.1374 -0.0845 -0.1641 0.3860 0.2573 4 -0.0176 -0.0041 -0.0486 0.0703 0.0469 5 -0.0153 -0.0143 -0.0389 0.0685 0.0457 6 -0.0006 0.0000 -0.0012 0.0019 0.0012 7 0.0000 -0.0036 -0.0036 0.0071 0.0048 8 -0.0001 0.0000 0.0000 0.0001 0.0001 9 0.0000 -0.0015 -0.0002 0.0016 0.0011 10 -0.0058 -0.0014 -0.0028 0.0099 0.0066 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.6009 eV 344.32 nm f=0.0355 =0.000 112 -> 114 0.63692 113 -> 114 0.30188 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.53177814 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 3.8014 eV 326.16 nm f=0.3976 =0.000 111 -> 114 0.31992 112 -> 114 -0.28690 113 -> 114 0.54495 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0193 eV 308.48 nm f=0.2698 =0.000 111 -> 114 0.62452 113 -> 114 -0.28175 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2658 eV 290.64 nm f=0.0489 =0.000 109 -> 114 0.20834 110 -> 114 -0.10109 113 -> 115 0.61609 113 -> 117 -0.17533 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.3064 eV 287.91 nm f=0.0478 =0.000 110 -> 114 0.68753 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4050 eV 281.46 nm f=0.0013 =0.000 109 -> 114 -0.19462 112 -> 115 -0.21842 113 -> 116 0.64134 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4334 eV 279.66 nm f=0.0050 =0.000 109 -> 114 -0.19632 112 -> 115 0.63943 112 -> 116 -0.13102 113 -> 116 0.14890 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4739 eV 277.13 nm f=0.0001 =0.000 108 -> 114 0.70657 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5712 eV 271.23 nm f=0.0012 =0.000 107 -> 114 0.69167 109 -> 114 -0.10890 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6260 eV 268.02 nm f=0.0069 =0.000 105 -> 114 -0.13162 106 -> 114 0.16459 107 -> 114 -0.11929 109 -> 114 -0.32162 111 -> 115 0.11743 112 -> 115 -0.10680 113 -> 115 0.23225 113 -> 116 -0.15939 113 -> 117 0.45584 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58434 -24.53384 -24.52707 -18.97866 -14.27210 Alpha occ. eigenvalues -- -14.20863 -14.19602 -14.18373 -14.17933 -10.15026 Alpha occ. eigenvalues -- -10.14785 -10.14719 -10.13405 -10.12262 -10.11091 Alpha occ. eigenvalues -- -10.10959 -10.10486 -10.10366 -10.10312 -10.09538 Alpha occ. eigenvalues -- -10.09319 -10.09037 -10.08824 -10.08334 -10.08302 Alpha occ. eigenvalues -- -10.07735 -10.07622 -10.07538 -10.07357 -10.07274 Alpha occ. eigenvalues -- -10.05335 -7.94126 -5.85231 -5.84818 -5.84476 Alpha occ. eigenvalues -- -1.22165 -1.21721 -1.05316 -1.02109 -0.95138 Alpha occ. eigenvalues -- -0.88452 -0.88149 -0.85292 -0.85119 -0.82118 Alpha occ. eigenvalues -- -0.79993 -0.78316 -0.77512 -0.75247 -0.74062 Alpha occ. eigenvalues -- -0.73345 -0.71500 -0.70412 -0.64851 -0.63684 Alpha occ. eigenvalues -- -0.61818 -0.60794 -0.60131 -0.59785 -0.58130 Alpha occ. eigenvalues -- -0.56936 -0.56285 -0.53576 -0.53242 -0.51880 Alpha occ. eigenvalues -- -0.51384 -0.50815 -0.49513 -0.48995 -0.47308 Alpha occ. eigenvalues -- -0.46316 -0.45432 -0.44645 -0.44522 -0.43577 Alpha occ. eigenvalues -- -0.43482 -0.43182 -0.42403 -0.41630 -0.41339 Alpha occ. eigenvalues -- -0.40904 -0.40783 -0.40373 -0.40148 -0.39576 Alpha occ. eigenvalues -- -0.38836 -0.38302 -0.38208 -0.37881 -0.35993 Alpha occ. eigenvalues -- -0.35692 -0.35613 -0.35273 -0.34445 -0.34121 Alpha occ. eigenvalues -- -0.33700 -0.33599 -0.33354 -0.32462 -0.31904 Alpha occ. eigenvalues -- -0.31502 -0.31380 -0.28619 -0.28374 -0.27303 Alpha occ. eigenvalues -- -0.26944 -0.26593 -0.26241 -0.25934 -0.25569 Alpha occ. eigenvalues -- -0.24333 -0.23125 -0.21990 Alpha virt. eigenvalues -- -0.09800 -0.06927 -0.05820 -0.05162 -0.04046 Alpha virt. eigenvalues -- -0.03564 -0.02251 -0.01138 -0.00985 -0.00931 Alpha virt. eigenvalues -- -0.00217 0.00093 0.00339 0.00519 0.00735 Alpha virt. eigenvalues -- 0.00968 0.01712 0.02078 0.02208 0.02464 Alpha virt. eigenvalues -- 0.02718 0.03122 0.03715 0.04102 0.04150 Alpha virt. eigenvalues -- 0.04703 0.04903 0.05046 0.05101 0.05616 Alpha virt. eigenvalues -- 0.05774 0.06074 0.06368 0.06419 0.06933 Alpha virt. eigenvalues -- 0.07224 0.07548 0.07775 0.08059 0.08238 Alpha virt. eigenvalues -- 0.08509 0.08837 0.09158 0.09471 0.09564 Alpha virt. eigenvalues -- 0.09881 0.10323 0.10434 0.10545 0.10629 Alpha virt. eigenvalues -- 0.10921 0.11258 0.11415 0.11499 0.11867 Alpha virt. eigenvalues -- 0.11901 0.11990 0.12107 0.12432 0.12506 Alpha virt. eigenvalues -- 0.12758 0.12840 0.13101 0.13123 0.13337 Alpha virt. eigenvalues -- 0.13659 0.13728 0.13826 0.14151 0.14316 Alpha virt. eigenvalues -- 0.14440 0.14604 0.14912 0.15013 0.15250 Alpha virt. eigenvalues -- 0.15296 0.15701 0.15912 0.16240 0.16305 Alpha virt. eigenvalues -- 0.16565 0.16762 0.16951 0.17066 0.17303 Alpha virt. eigenvalues -- 0.17409 0.17576 0.17732 0.17878 0.18360 Alpha virt. eigenvalues -- 0.18382 0.18720 0.18834 0.19008 0.19563 Alpha virt. eigenvalues -- 0.19656 0.19872 0.20162 0.20369 0.20632 Alpha virt. eigenvalues -- 0.20811 0.20970 0.21375 0.21654 0.22032 Alpha virt. eigenvalues -- 0.22107 0.22172 0.22498 0.22702 0.22942 Alpha virt. eigenvalues -- 0.23058 0.23470 0.23471 0.23738 0.23836 Alpha virt. eigenvalues -- 0.24087 0.24211 0.24396 0.24484 0.24820 Alpha virt. eigenvalues -- 0.25021 0.25182 0.25607 0.25780 0.25961 Alpha virt. eigenvalues -- 0.26100 0.26230 0.26460 0.26640 0.26856 Alpha virt. eigenvalues -- 0.26886 0.27095 0.27340 0.27633 0.27948 Alpha virt. eigenvalues -- 0.28025 0.28157 0.28399 0.29097 0.29175 Alpha virt. eigenvalues -- 0.29416 0.29560 0.29631 0.29743 0.30052 Alpha virt. eigenvalues -- 0.30216 0.30550 0.30656 0.30968 0.31128 Alpha virt. eigenvalues -- 0.31563 0.31875 0.32164 0.32371 0.32899 Alpha virt. eigenvalues -- 0.33073 0.33378 0.34023 0.34040 0.34246 Alpha virt. eigenvalues -- 0.34326 0.34873 0.34988 0.35456 0.35785 Alpha virt. eigenvalues -- 0.36087 0.36268 0.36885 0.37062 0.37312 Alpha virt. eigenvalues -- 0.37762 0.37906 0.38323 0.38524 0.38744 Alpha virt. eigenvalues -- 0.39040 0.39406 0.39597 0.40092 0.40209 Alpha virt. eigenvalues -- 0.40399 0.40665 0.40822 0.41357 0.41746 Alpha virt. eigenvalues -- 0.42343 0.42406 0.42721 0.43258 0.43500 Alpha virt. eigenvalues -- 0.43731 0.44103 0.44211 0.44431 0.44699 Alpha virt. eigenvalues -- 0.44982 0.45413 0.45583 0.45910 0.46409 Alpha virt. eigenvalues -- 0.46878 0.47134 0.47283 0.47521 0.47763 Alpha virt. eigenvalues -- 0.48266 0.48517 0.48995 0.49149 0.49515 Alpha virt. eigenvalues -- 0.49732 0.50264 0.50518 0.50742 0.51020 Alpha virt. eigenvalues -- 0.51580 0.51656 0.52134 0.52410 0.53015 Alpha virt. eigenvalues -- 0.53410 0.54082 0.54175 0.54514 0.54589 Alpha virt. eigenvalues -- 0.54714 0.55345 0.55775 0.56329 0.56706 Alpha virt. eigenvalues -- 0.57099 0.57500 0.57742 0.57980 0.58322 Alpha virt. eigenvalues -- 0.58487 0.59130 0.59258 0.59611 0.59706 Alpha virt. eigenvalues -- 0.60118 0.60604 0.60914 0.61113 0.61297 Alpha virt. eigenvalues -- 0.61715 0.61976 0.62441 0.62639 0.63157 Alpha virt. eigenvalues -- 0.63708 0.63924 0.64143 0.64396 0.64621 Alpha virt. eigenvalues -- 0.64755 0.65614 0.65745 0.66298 0.66562 Alpha virt. eigenvalues -- 0.67076 0.67475 0.67623 0.67814 0.67991 Alpha virt. eigenvalues -- 0.68473 0.68776 0.68995 0.69395 0.69857 Alpha virt. eigenvalues -- 0.70338 0.70676 0.70928 0.71403 0.71539 Alpha virt. eigenvalues -- 0.71887 0.72156 0.72363 0.73008 0.73175 Alpha virt. eigenvalues -- 0.73410 0.73754 0.74188 0.74693 0.75009 Alpha virt. eigenvalues -- 0.75541 0.75645 0.75823 0.76194 0.76262 Alpha virt. eigenvalues -- 0.76784 0.77004 0.77354 0.77818 0.77907 Alpha virt. eigenvalues -- 0.78590 0.78866 0.79350 0.79845 0.80115 Alpha virt. eigenvalues -- 0.80403 0.80665 0.81049 0.81436 0.81707 Alpha virt. eigenvalues -- 0.81951 0.82146 0.82314 0.83096 0.83168 Alpha virt. eigenvalues -- 0.83534 0.83822 0.84300 0.84431 0.85363 Alpha virt. eigenvalues -- 0.85597 0.85993 0.86449 0.86769 0.86962 Alpha virt. eigenvalues -- 0.87051 0.87345 0.87547 0.87752 0.88094 Alpha virt. eigenvalues -- 0.88326 0.88511 0.89165 0.89307 0.89800 Alpha virt. eigenvalues -- 0.90005 0.90625 0.90814 0.91277 0.91753 Alpha virt. eigenvalues -- 0.92097 0.92157 0.92566 0.92854 0.93689 Alpha virt. eigenvalues -- 0.93750 0.94031 0.94471 0.94838 0.94914 Alpha virt. eigenvalues -- 0.95261 0.95985 0.96232 0.96360 0.97096 Alpha virt. eigenvalues -- 0.97456 0.98199 0.98530 0.98700 0.99117 Alpha virt. eigenvalues -- 0.99429 0.99937 1.00301 1.00562 1.00879 Alpha virt. eigenvalues -- 1.01371 1.01631 1.02427 1.02623 1.02800 Alpha virt. eigenvalues -- 1.03176 1.03743 1.04106 1.04550 1.05320 Alpha virt. eigenvalues -- 1.05579 1.06030 1.06645 1.07137 1.07785 Alpha virt. eigenvalues -- 1.08009 1.09250 1.09440 1.09613 1.10104 Alpha virt. eigenvalues -- 1.10309 1.11283 1.11601 1.11854 1.12398 Alpha virt. eigenvalues -- 1.12760 1.13826 1.13868 1.15127 1.15951 Alpha virt. eigenvalues -- 1.16483 1.16676 1.16923 1.17089 1.17651 Alpha virt. eigenvalues -- 1.18108 1.18839 1.19256 1.19997 1.20500 Alpha virt. eigenvalues -- 1.20612 1.20991 1.21364 1.21785 1.22648 Alpha virt. eigenvalues -- 1.23229 1.23303 1.24229 1.24796 1.25405 Alpha virt. eigenvalues -- 1.26918 1.27100 1.27380 1.27886 1.28539 Alpha virt. eigenvalues -- 1.28689 1.29321 1.30362 1.30551 1.31550 Alpha virt. eigenvalues -- 1.31932 1.32595 1.32813 1.33427 1.34269 Alpha virt. eigenvalues -- 1.34446 1.35171 1.35668 1.36029 1.36751 Alpha virt. eigenvalues -- 1.37723 1.38305 1.38902 1.39237 1.40545 Alpha virt. eigenvalues -- 1.41059 1.41336 1.41992 1.42142 1.42404 Alpha virt. eigenvalues -- 1.43501 1.43767 1.43903 1.44470 1.45182 Alpha virt. eigenvalues -- 1.45335 1.45989 1.46328 1.47132 1.47860 Alpha virt. eigenvalues -- 1.48034 1.49129 1.49609 1.49887 1.50976 Alpha virt. eigenvalues -- 1.51187 1.51828 1.53042 1.53467 1.53902 Alpha virt. eigenvalues -- 1.54036 1.54476 1.54801 1.55377 1.56676 Alpha virt. eigenvalues -- 1.58130 1.58593 1.58800 1.59982 1.60312 Alpha virt. eigenvalues -- 1.61301 1.61740 1.62998 1.63553 1.64238 Alpha virt. eigenvalues -- 1.65499 1.66700 1.67128 1.67951 1.68863 Alpha virt. eigenvalues -- 1.69588 1.70037 1.70579 1.71549 1.72889 Alpha virt. eigenvalues -- 1.73407 1.74316 1.74789 1.75455 1.75661 Alpha virt. eigenvalues -- 1.76938 1.78017 1.79230 1.79929 1.80445 Alpha virt. eigenvalues -- 1.81973 1.82235 1.82445 1.83583 1.84207 Alpha virt. eigenvalues -- 1.84635 1.86557 1.87296 1.87464 1.89936 Alpha virt. eigenvalues -- 1.90449 1.90578 1.90990 1.91696 1.92851 Alpha virt. eigenvalues -- 1.93016 1.93457 1.95306 1.95964 1.97128 Alpha virt. eigenvalues -- 1.97611 2.00015 2.00594 2.01152 2.02502 Alpha virt. eigenvalues -- 2.02897 2.03537 2.05430 2.05764 2.06406 Alpha virt. eigenvalues -- 2.07683 2.07819 2.08245 2.08962 2.09859 Alpha virt. eigenvalues -- 2.10843 2.12144 2.12655 2.12867 2.13402 Alpha virt. eigenvalues -- 2.14954 2.15643 2.16224 2.18061 2.18297 Alpha virt. eigenvalues -- 2.19763 2.20237 2.21442 2.23006 2.23566 Alpha virt. eigenvalues -- 2.24803 2.26935 2.28630 2.29472 2.30503 Alpha virt. eigenvalues -- 2.30981 2.32215 2.33197 2.34285 2.34961 Alpha virt. eigenvalues -- 2.37785 2.39174 2.39958 2.41112 2.41845 Alpha virt. eigenvalues -- 2.42612 2.43176 2.44066 2.45778 2.47401 Alpha virt. eigenvalues -- 2.47970 2.49270 2.50411 2.50728 2.51560 Alpha virt. eigenvalues -- 2.52517 2.53379 2.55170 2.55735 2.57512 Alpha virt. eigenvalues -- 2.57704 2.59057 2.59872 2.60181 2.61150 Alpha virt. eigenvalues -- 2.62202 2.62698 2.64364 2.66644 2.67208 Alpha virt. eigenvalues -- 2.68448 2.69362 2.69626 2.71876 2.73247 Alpha virt. eigenvalues -- 2.73432 2.76522 2.78368 2.79348 2.80376 Alpha virt. eigenvalues -- 2.81654 2.82297 2.83126 2.83905 2.86225 Alpha virt. eigenvalues -- 2.86918 2.87637 2.89038 2.90177 2.90544 Alpha virt. eigenvalues -- 2.92380 2.92636 2.93509 2.93705 2.93868 Alpha virt. eigenvalues -- 2.94387 2.95018 2.96572 2.96806 2.97689 Alpha virt. eigenvalues -- 2.97809 2.99016 3.00163 3.00921 3.01523 Alpha virt. eigenvalues -- 3.02879 3.03353 3.04447 3.04828 3.07352 Alpha virt. eigenvalues -- 3.07950 3.08230 3.09468 3.11438 3.11777 Alpha virt. eigenvalues -- 3.12231 3.13238 3.14428 3.15204 3.16127 Alpha virt. eigenvalues -- 3.17001 3.17755 3.18488 3.18972 3.20182 Alpha virt. eigenvalues -- 3.21341 3.22552 3.23252 3.24705 3.25077 Alpha virt. eigenvalues -- 3.25872 3.27380 3.28616 3.29663 3.30013 Alpha virt. eigenvalues -- 3.30575 3.31800 3.33299 3.33993 3.34402 Alpha virt. eigenvalues -- 3.34682 3.35099 3.37036 3.38449 3.38695 Alpha virt. eigenvalues -- 3.39448 3.40338 3.40757 3.41404 3.42615 Alpha virt. eigenvalues -- 3.43836 3.44491 3.44987 3.45203 3.45565 Alpha virt. eigenvalues -- 3.46650 3.46810 3.47260 3.47468 3.48010 Alpha virt. eigenvalues -- 3.48690 3.48899 3.49817 3.50329 3.51603 Alpha virt. eigenvalues -- 3.52347 3.52933 3.53273 3.53343 3.53648 Alpha virt. eigenvalues -- 3.54850 3.55169 3.55342 3.57007 3.57392 Alpha virt. eigenvalues -- 3.58426 3.58754 3.60000 3.60717 3.61157 Alpha virt. eigenvalues -- 3.61354 3.62382 3.62658 3.63380 3.63669 Alpha virt. eigenvalues -- 3.63968 3.64223 3.65183 3.65597 3.65857 Alpha virt. eigenvalues -- 3.66075 3.66844 3.67468 3.68650 3.69125 Alpha virt. eigenvalues -- 3.69376 3.69972 3.71391 3.71685 3.72130 Alpha virt. eigenvalues -- 3.72929 3.73072 3.73774 3.74296 3.75126 Alpha virt. eigenvalues -- 3.75767 3.76361 3.76851 3.77305 3.77611 Alpha virt. eigenvalues -- 3.79389 3.80709 3.80907 3.81181 3.81935 Alpha virt. eigenvalues -- 3.82736 3.83384 3.83828 3.84956 3.85574 Alpha virt. eigenvalues -- 3.86608 3.87037 3.87314 3.88267 3.88663 Alpha virt. eigenvalues -- 3.89242 3.90987 3.91706 3.92699 3.93706 Alpha virt. eigenvalues -- 3.95164 3.95690 3.96278 3.97553 3.98375 Alpha virt. eigenvalues -- 3.98900 4.00071 4.00695 4.02065 4.03370 Alpha virt. eigenvalues -- 4.05622 4.07637 4.08606 4.09514 4.09798 Alpha virt. eigenvalues -- 4.10992 4.12475 4.13300 4.14473 4.15020 Alpha virt. eigenvalues -- 4.15598 4.15718 4.16709 4.17713 4.19578 Alpha virt. eigenvalues -- 4.20027 4.21060 4.23124 4.23905 4.24607 Alpha virt. eigenvalues -- 4.26170 4.27413 4.27710 4.29340 4.29539 Alpha virt. eigenvalues -- 4.31728 4.32887 4.35537 4.39535 4.41065 Alpha virt. eigenvalues -- 4.45244 4.45914 4.48296 4.53492 4.59646 Alpha virt. eigenvalues -- 4.60424 4.61358 4.63523 4.66591 4.68004 Alpha virt. eigenvalues -- 4.70645 4.77867 4.78744 4.81768 4.88677 Alpha virt. eigenvalues -- 4.90284 4.91279 4.91714 4.93003 4.95551 Alpha virt. eigenvalues -- 4.98073 5.05028 5.08426 5.12712 5.12724 Alpha virt. eigenvalues -- 5.14960 5.15619 5.18015 5.19449 5.20137 Alpha virt. eigenvalues -- 5.20649 5.23829 5.26631 5.27341 5.28191 Alpha virt. eigenvalues -- 5.31018 5.33367 5.37048 5.38387 5.39479 Alpha virt. eigenvalues -- 5.41454 5.44294 5.46928 5.51446 5.57670 Alpha virt. eigenvalues -- 5.63741 5.65545 5.70224 5.74391 5.78788 Alpha virt. eigenvalues -- 5.82496 5.87205 6.04855 6.07298 6.48034 Alpha virt. eigenvalues -- 6.58302 6.62651 6.75202 6.90517 6.97235 Alpha virt. eigenvalues -- 7.13515 7.28208 7.32737 7.44416 7.67855 Alpha virt. eigenvalues -- 8.19212 8.25461 8.26135 8.27375 8.27538 Alpha virt. eigenvalues -- 8.30315 8.31168 8.36019 8.36813 8.42052 Alpha virt. eigenvalues -- 8.44343 8.44959 8.46238 8.47998 8.48421 Alpha virt. eigenvalues -- 8.50228 8.52175 8.52694 8.53765 8.56703 Alpha virt. eigenvalues -- 8.56833 8.57340 8.58376 8.61403 8.63530 Alpha virt. eigenvalues -- 8.64655 8.65768 8.66809 8.67935 8.68497 Alpha virt. eigenvalues -- 8.69958 8.70581 8.70780 8.71972 8.72889 Alpha virt. eigenvalues -- 8.74059 8.74731 8.79055 8.80268 8.80879 Alpha virt. eigenvalues -- 8.82079 8.83797 8.86928 8.88083 8.89804 Alpha virt. eigenvalues -- 8.90099 8.90927 8.92852 8.95026 8.96110 Alpha virt. eigenvalues -- 8.98009 9.21552 9.24616 9.32252 9.36705 Alpha virt. eigenvalues -- 9.38790 9.43472 9.46477 9.69953 9.78228 Alpha virt. eigenvalues -- 9.97498 10.02188 17.50362 17.91842 18.02335 Alpha virt. eigenvalues -- 23.83567 23.87234 24.00949 24.04858 24.11996 Alpha virt. eigenvalues -- 24.13922 24.15236 24.15953 24.16972 24.19373 Alpha virt. eigenvalues -- 24.20346 24.21091 24.22254 24.23885 24.28003 Alpha virt. eigenvalues -- 24.30102 24.30908 24.33647 24.34170 24.38677 Alpha virt. eigenvalues -- 24.38845 24.42608 35.80101 35.82110 35.93672 Alpha virt. eigenvalues -- 35.96089 36.05924 50.45059 67.22023 67.27647 Alpha virt. eigenvalues -- 190.05081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.957637 -0.008379 0.000015 0.025777 -0.037167 -0.014302 2 F -0.008379 9.352493 0.000133 -0.001044 -0.027112 -0.002566 3 F 0.000015 0.000133 9.379429 0.002270 0.001098 0.000112 4 O 0.025777 -0.001044 0.002270 8.671663 0.024875 -0.038196 5 N -0.037167 -0.027112 0.001098 0.024875 6.706883 -0.086596 6 N -0.014302 -0.002566 0.000112 -0.038196 -0.086596 7.624968 7 N -0.000009 0.002115 0.000456 -0.001312 -0.083178 0.019703 8 N -0.201775 0.000609 -0.000016 0.084245 0.015070 0.005660 9 N 0.000057 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001301 -0.000102 -0.000786 0.000094 0.050837 0.368909 11 C 0.010320 -0.038157 -0.005654 -0.014367 0.399782 -0.173372 12 C 0.533937 0.059108 0.001284 -0.029136 -0.845464 -0.693244 13 C -0.136434 -0.137958 -0.026390 0.031518 -0.143783 0.088895 14 C 0.640469 -0.050272 0.005887 -0.036713 -0.117264 -0.151171 15 C -0.310742 -0.001026 -0.003907 0.071058 0.013800 0.002488 16 C -3.228476 0.030750 0.000431 0.102010 -0.069144 -0.073155 17 C -4.598538 -0.001287 -0.000004 -0.029838 0.036439 0.011728 18 C 4.214712 0.005706 0.000029 -0.051093 -0.037910 -0.040099 19 C -0.023246 0.000000 0.000000 0.000360 0.000045 0.000199 20 C 0.490734 0.000024 -0.000001 -0.007302 -0.003711 -0.002674 21 C -0.426417 0.000021 0.000000 -0.003703 0.000374 0.000362 22 C -0.037270 -0.000001 0.000000 0.000796 -0.000791 0.000053 23 C -0.063572 0.000000 0.000000 -0.000035 -0.000044 0.000962 24 C -0.068331 0.000000 0.000001 -0.003828 0.000116 0.006240 25 C 0.509221 0.000013 0.000000 0.021831 -0.000354 0.001731 26 C -0.263565 -0.030924 -0.085432 -0.104752 0.117645 0.471182 27 C 0.046723 0.016343 -0.120298 -0.057492 0.151232 0.072614 28 C 0.032036 -0.005078 0.369174 0.047203 -0.025295 -0.093532 29 C -0.014482 0.085253 -0.184219 0.040441 0.002140 0.069960 30 C -0.009649 -0.001636 0.046379 -0.025104 0.114647 -0.058795 31 C -0.210842 0.105727 0.006661 -0.058765 0.253614 0.032663 32 H -0.000057 -0.000029 -0.000108 -0.000947 0.023965 -0.019355 33 H 0.004195 0.013443 -0.000371 0.001194 -0.059618 -0.006100 34 H 0.008895 -0.000202 0.000397 0.022236 -0.066269 0.076411 35 H -0.224650 0.025332 0.000359 -0.025377 -0.029798 -0.017666 36 H -0.252932 -0.000039 0.000000 -0.001268 -0.000649 -0.000075 37 H 0.010548 0.000004 0.000000 0.000296 0.000260 0.000072 38 H 0.001214 0.000000 0.000000 0.000010 -0.000010 -0.000001 39 H 0.000349 0.000000 0.000000 -0.000098 0.000048 0.000016 40 H 0.010168 0.000051 -0.000011 0.006335 0.003690 -0.003153 41 H -0.004235 -0.000474 -0.018014 -0.008858 0.006222 -0.006960 42 H -0.000161 -0.000234 -0.019999 -0.000161 -0.001314 0.000887 43 H 0.001603 -0.031274 -0.000354 -0.000508 0.001457 -0.002620 44 H -0.095389 -0.030831 -0.000073 0.000258 0.178967 0.055634 45 H -0.082841 0.000976 0.000042 0.004902 -0.083376 0.058826 46 H -0.015101 -0.001482 0.000736 -0.000196 0.001638 0.000096 47 H 0.039750 -0.000188 -0.000220 0.005932 -0.001968 -0.000722 48 H -0.010280 0.001137 -0.002246 0.005631 0.005067 0.001464 7 8 9 10 11 12 1 S -0.000009 -0.201775 0.000057 -0.001301 0.010320 0.533937 2 F 0.002115 0.000609 0.000000 -0.000102 -0.038157 0.059108 3 F 0.000456 -0.000016 0.000000 -0.000786 -0.005654 0.001284 4 O -0.001312 0.084245 0.000000 0.000094 -0.014367 -0.029136 5 N -0.083178 0.015070 0.000000 0.050837 0.399782 -0.845464 6 N 0.019703 0.005660 0.000000 0.368909 -0.173372 -0.693244 7 N 6.803930 0.000217 0.000000 0.341129 0.317522 0.085918 8 N 0.000217 7.554557 -0.000010 0.001157 0.008219 0.120140 9 N 0.000000 -0.000010 6.441350 0.000000 0.000000 0.000005 10 C 0.341129 0.001157 0.000000 5.260281 -0.381263 -0.088636 11 C 0.317522 0.008219 0.000000 -0.381263 6.248231 -0.962603 12 C 0.085918 0.120140 0.000005 -0.088636 -0.962603 15.176077 13 C 0.037170 0.092133 -0.000015 -0.080304 0.104512 -2.127075 14 C 0.002748 -0.458024 0.000027 -0.027055 -0.144628 1.170225 15 C 0.000001 0.145353 0.000000 0.003977 -0.000791 -0.268217 16 C 0.003510 0.114900 -0.000152 -0.016311 -0.060772 0.386898 17 C -0.000440 0.053014 0.000546 0.005763 -0.000940 -0.301502 18 C 0.000244 -0.155073 -0.001719 -0.008961 0.007343 0.198569 19 C 0.000000 0.003374 0.107060 0.000048 -0.000018 -0.001385 20 C 0.000015 -0.191588 0.038974 -0.001810 0.000072 -0.010105 21 C -0.000017 -0.080212 0.004804 -0.000144 0.000343 -0.046122 22 C 0.000002 -0.028828 -0.033578 -0.000091 -0.000032 0.001428 23 C -0.000004 0.045056 0.574855 0.000087 -0.000012 -0.004191 24 C -0.000008 0.034340 0.001335 0.001558 -0.000508 -0.025193 25 C 0.000019 0.217405 -0.005993 0.000016 0.000539 0.039406 26 C 0.011474 0.117210 -0.000003 0.084466 0.101313 -2.548882 27 C -0.028197 0.004644 0.000000 0.040978 0.119802 -1.515520 28 C 0.015908 0.001006 0.000000 -0.054104 -0.062837 0.719692 29 C 0.004692 0.003468 0.000000 0.020703 0.059579 -0.440221 30 C -0.032225 -0.014818 0.000000 0.009773 0.109156 -0.452146 31 C -0.010600 -0.001771 0.000000 0.038241 0.038984 -1.244330 32 H 0.000090 -0.000224 0.000000 0.354822 -0.040702 0.013110 33 H 0.020647 -0.000326 0.000000 -0.035866 0.311922 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-0.001482 -0.000188 0.001137 3 F -0.000354 -0.000073 0.000042 0.000736 -0.000220 -0.002246 4 O -0.000508 0.000258 0.004902 -0.000196 0.005932 0.005631 5 N 0.001457 0.178967 -0.083376 0.001638 -0.001968 0.005067 6 N -0.002620 0.055634 0.058826 0.000096 -0.000722 0.001464 7 N -0.001471 -0.011648 0.007322 0.000080 0.000005 0.000024 8 N -0.000121 0.024464 -0.026164 -0.007061 -0.012241 0.018441 9 N 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 10 C 0.000702 0.014597 -0.035212 -0.000521 -0.000242 0.001051 11 C 0.003513 0.009474 -0.007659 0.002915 -0.000679 -0.006618 12 C 0.008101 -0.276540 0.248862 -0.024068 0.006156 -0.001353 13 C -0.000649 -0.074452 0.167049 0.097033 -0.071459 0.034563 14 C -0.001563 -0.034555 -0.064388 -0.057169 0.008273 -0.151710 15 C 0.000395 0.079901 -0.069014 0.264964 0.443432 0.483661 16 C -0.003149 0.048393 0.061428 -0.048625 0.009069 -0.111053 17 C -0.000501 0.086846 -0.000675 -0.001542 -0.008789 -0.012168 18 C 0.000056 -0.140674 -0.046141 -0.054810 -0.007414 -0.009942 19 C 0.000000 0.000185 0.002073 0.000306 -0.000151 0.000018 20 C -0.000031 -0.007648 0.009080 -0.003427 0.000535 -0.001917 21 C -0.000018 -0.003248 -0.002299 0.002050 -0.000464 -0.000636 22 C -0.000001 -0.001228 -0.001189 0.000978 0.000370 -0.000118 23 C 0.000000 0.000330 0.008457 0.001484 -0.000978 0.000160 24 C 0.000001 0.004907 0.000691 -0.001534 -0.001547 0.000949 25 C 0.000040 -0.002653 0.001526 0.003947 -0.002229 0.003889 26 C 0.002167 0.129920 0.012221 0.077887 -0.033279 0.024992 27 C 0.009827 -0.008809 0.034878 0.048378 -0.016311 0.031807 28 C -0.010628 -0.054651 0.007446 0.020711 0.000045 -0.030373 29 C -0.111051 0.019632 0.003438 0.004088 0.000759 0.010232 30 C 0.361333 0.042587 -0.033257 -0.021521 0.006828 0.019614 31 C 0.032147 0.204371 -0.018865 -0.009130 -0.005887 0.062928 32 H 0.000080 0.002283 -0.004941 -0.000015 -0.000016 0.000000 33 H -0.004218 -0.035132 0.016162 0.000018 0.000103 -0.001581 34 H -0.000519 0.000778 0.029291 0.003120 0.003189 0.000531 35 H -0.006708 -0.030933 0.007377 -0.006156 -0.011232 -0.027605 36 H -0.000011 0.001463 -0.003009 -0.001488 0.001850 -0.000884 37 H 0.000000 0.000259 -0.000068 0.000656 -0.000620 0.000127 38 H 0.000000 -0.000009 -0.000275 -0.000058 0.000056 -0.000008 39 H 0.000000 0.000059 -0.000476 0.000259 -0.000002 -0.000001 40 H -0.000002 -0.000668 -0.004883 -0.004501 0.000326 0.000528 41 H 0.002114 0.002853 -0.004127 -0.001857 0.000200 0.000610 42 H 0.011316 0.000199 -0.000216 -0.000004 0.000095 -0.000759 43 H 0.410569 -0.000643 0.000000 0.000287 -0.000013 -0.000323 44 H -0.000643 0.600115 -0.091382 0.000835 -0.000854 0.006073 45 H 0.000000 -0.091382 0.588969 0.004899 -0.002348 0.000107 46 H 0.000287 0.000835 0.004899 0.436720 -0.000792 -0.012288 47 H -0.000013 -0.000854 -0.002348 -0.000792 0.344984 0.019235 48 H -0.000323 0.006073 0.000107 -0.012288 0.019235 0.421347 Mulliken charges: 1 1 S -1.198217 2 F -0.328942 3 F -0.346785 4 O -0.670839 5 N 0.610905 6 N -0.487481 7 N -0.507102 8 N -0.432773 9 N -0.123936 10 C 0.127192 11 C 0.087983 12 C -1.127821 13 C -0.187536 14 C -0.370398 15 C -1.045591 16 C 2.015045 17 C 1.200835 18 C -1.014367 19 C -1.413782 20 C 0.434076 21 C -0.208813 22 C -0.488055 23 C 1.295867 24 C -0.560866 25 C -0.313842 26 C 0.343823 27 C -0.459655 28 C 0.064966 29 C -0.150230 30 C -0.343678 31 C 0.290797 32 H 0.262468 33 H 0.226019 34 H 0.473370 35 H 0.316595 36 H 0.281240 37 H 0.271806 38 H 0.326417 39 H 0.332921 40 H 0.308524 41 H 0.358444 42 H 0.310925 43 H 0.330667 44 H 0.386634 45 H 0.306801 46 H 0.299258 47 H 0.289453 48 H 0.227678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.198217 2 F -0.328942 3 F -0.346785 4 O -0.197469 5 N 0.610905 6 N -0.487481 7 N -0.507102 8 N -0.432773 9 N -0.123936 10 C 0.389660 11 C 0.314002 12 C -0.434386 13 C -0.187536 14 C -0.053803 15 C -0.229202 16 C 2.015045 17 C 1.482075 18 C -1.014367 19 C -1.413782 20 C 0.434076 21 C 0.062992 22 C -0.161638 23 C 1.295867 24 C -0.227944 25 C -0.005318 26 C 0.343823 27 C -0.101211 28 C 0.064966 29 C 0.160695 30 C -0.013012 31 C 0.290797 Electronic spatial extent (au): = 100256.0564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.8320 Y= 1.1289 Z= -2.3413 Tot= 12.1141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.1431 YY= -196.4218 ZZ= -234.4746 XY= -93.6826 XZ= -89.8533 YZ= 11.4319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8701 YY= 13.5913 ZZ= -24.4614 XY= -93.6826 XZ= -89.8533 YZ= 11.4319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.0288 YYY= -5218.6891 ZZZ= -4020.4185 XYY= -960.1962 XXY= -1640.7996 XXZ= -1202.3718 XZZ= -1013.4748 YZZ= -1434.7933 YYZ= -1008.2249 XYZ= -538.3628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3710.3210 YYYY= -97219.3474 ZZZZ= -61391.3859 XXXY= -2008.7711 XXXZ= -2554.4006 YYYX= -11209.0946 YYYZ= -25076.7037 ZZZX= -12501.5562 ZZZY= -22985.6479 XXYY= -15660.5766 XXZZ= -10832.7272 YYZZ= -20277.7165 XXYZ= -8169.8397 YYXZ= -4651.5444 ZZXY= -5264.9017 N-N= 3.124861888874D+03 E-N=-1.045763053838D+04 KE= 1.789521929373D+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=dmso)\\gaussian input\\0,1\S,0,-2.891117,8.115953,6 .734985\F,0,-1.791939,10.949516,2.99747\F,0,2.396727,9.334833,-0.05385 8\O,0,1.18469,8.322988,4.473244\N,0,1.08522,11.292217,4.953866\N,0,2.3 78167,11.061315,5.302321\N,0,2.196498,12.988708,4.104228\N,0,-0.464643 ,7.30513,6.527849\N,0,3.548987,3.960013,12.091066\C,0,2.991983,12.1101 2,4.769771\C,0,1.002938,12.432804,4.238032\C,0,0.042628,10.32644,5.221 875\C,0,0.056771,9.134131,4.229065\C,0,-1.257972,8.307098,4.409501\C,0 ,-1.271856,7.084601,3.492926\C,0,-1.414215,7.883915,5.840442\C,0,-2.15 7677,7.386012,8.099165\C,0,-0.862712,7.018645,7.81669\C,0,2.79631,4.48 1708,11.363959\C,0,0.072683,6.369829,8.736536\C,0,-0.237534,6.209277,1 0.096763\C,0,0.648481,5.590874,10.960708\C,0,1.879783,5.116778,10.4789 17\C,0,2.202779,5.274138,9.122376\C,0,1.306837,5.893448,8.267135\C,0,0 .175057,9.634662,2.799313\C,0,1.247662,9.245848,1.995279\C,0,1.34994,9 .728335,0.699329\C,0,0.419754,10.598163,0.150966\C,0,-0.650838,10.9983 53,0.943655\C,0,-0.750684,10.514558,2.23772\H,0,4.059503,12.246528,4.8 76921\H,0,0.063282,12.812891,3.86003\H,0,1.017375,7.871931,5.320596\H, 0,-2.098672,8.958467,4.151172\H,0,-2.714941,7.256079,9.015661\H,0,-1.1 78783,6.58115,10.48896\H,0,0.399203,5.474534,12.00991\H,0,3.153067,4.9 08025,8.748567\H,0,1.55468,6.009635,7.217723\H,0,1.99646,8.570163,2.38 8585\H,0,0.534636,10.953873,-0.866256\H,0,-1.404761,11.683082,0.572602 \H,0,-0.911958,10.85468,5.17971\H,0,0.181925,9.948384,6.237379\H,0,-0. 411235,6.444398,3.700793\H,0,-2.18246,6.500318,3.642481\H,0,-1.229387, 7.388459,2.443833\\Version=ES64L-G09RevD.01\HF=-1795.6641081\RMSD=6.75 7e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 1 days 7 hours 16 minutes 57.2 seconds. File lengths (MBytes): RWF= 2007 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 9 13:44:51 2024.