Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-25098.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 25100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 24-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n-he xane) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=142,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96414 7.92988 6.64886 F -2.03757 10.78995 2.89323 F 2.32713 9.57827 -0.07565 O 1.10691 8.41059 4.41157 N 1.14128 11.14866 5.066 N 2.16621 10.86929 5.89551 N 2.74666 12.49794 4.4394 N -0.47832 7.35635 6.48792 N 3.70729 4.24709 12.05966 C 3.10189 11.70307 5.4836 C 1.50804 12.11489 4.202 C -0.087 10.38618 5.12883 C -0.04795 9.16928 4.16909 C -1.328 8.2969 4.35626 C -1.2929 7.06753 3.43856 C -1.45742 7.851 5.78933 C -2.19587 7.24761 8.02563 C -0.87442 7.01406 7.76597 C 2.93664 4.71874 11.3362 C 0.10913 6.43344 8.69834 C -0.14063 6.39071 10.07561 C 0.78106 5.8271 10.94356 C 1.97646 5.30335 10.43832 C 2.24199 5.35027 9.06602 C 1.31127 5.91293 8.20523 C 0.04613 9.66948 2.73256 C 1.1615 9.37475 1.9499 C 1.24519 9.87459 0.65913 C 0.25664 10.66936 0.10096 C -0.86071 10.97038 0.87328 C -0.94375 10.46867 2.16103 H 4.07274 11.74422 5.95582 H 0.84592 12.49889 3.43777 H 1.01719 8.01894 5.29746 H -2.19784 8.91171 4.10948 H -2.75278 7.03815 8.92654 H -1.05356 6.81785 10.47704 H 0.58798 5.79698 12.0099 H 3.17171 4.94474 8.68319 H 1.5064 5.94789 7.13968 H 1.95997 8.76658 2.3549 H 0.3668 11.03989 -0.911 H -1.66693 11.58741 0.49432 H -0.92873 11.03804 4.88729 H -0.18338 10.04359 6.1609 H -0.39869 6.47721 3.64763 H -2.17511 6.44482 3.6029 H -1.27378 7.37384 2.39022 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964135 7.929881 6.648863 2 9 0 -2.037566 10.789951 2.893234 3 9 0 2.327125 9.578267 -0.075649 4 8 0 1.106913 8.410588 4.411566 5 7 0 1.141276 11.148657 5.065995 6 7 0 2.166213 10.869294 5.895510 7 7 0 2.746658 12.497942 4.439400 8 7 0 -0.478321 7.356350 6.487919 9 7 0 3.707286 4.247095 12.059658 10 6 0 3.101889 11.703068 5.483603 11 6 0 1.508042 12.114886 4.201998 12 6 0 -0.087003 10.386182 5.128833 13 6 0 -0.047952 9.169275 4.169091 14 6 0 -1.328001 8.296901 4.356263 15 6 0 -1.292903 7.067533 3.438559 16 6 0 -1.457417 7.850996 5.789334 17 6 0 -2.195866 7.247606 8.025629 18 6 0 -0.874424 7.014056 7.765966 19 6 0 2.936644 4.718737 11.336204 20 6 0 0.109127 6.433437 8.698339 21 6 0 -0.140627 6.390709 10.075607 22 6 0 0.781058 5.827097 10.943559 23 6 0 1.976464 5.303347 10.438322 24 6 0 2.241987 5.350268 9.066017 25 6 0 1.311271 5.912931 8.205227 26 6 0 0.046130 9.669477 2.732559 27 6 0 1.161504 9.374752 1.949899 28 6 0 1.245189 9.874591 0.659130 29 6 0 0.256635 10.669364 0.100961 30 6 0 -0.860705 10.970376 0.873281 31 6 0 -0.943754 10.468668 2.161029 32 1 0 4.072739 11.744220 5.955820 33 1 0 0.845922 12.498887 3.437770 34 1 0 1.017187 8.018940 5.297465 35 1 0 -2.197842 8.911710 4.109476 36 1 0 -2.752781 7.038145 8.926541 37 1 0 -1.053562 6.817847 10.477044 38 1 0 0.587976 5.796977 12.009898 39 1 0 3.171714 4.944735 8.683194 40 1 0 1.506397 5.947886 7.139679 41 1 0 1.959970 8.766576 2.354903 42 1 0 0.366799 11.039893 -0.910998 43 1 0 -1.666934 11.587405 0.494321 44 1 0 -0.928725 11.038044 4.887290 45 1 0 -0.183381 10.043585 6.160902 46 1 0 -0.398690 6.477206 3.647630 47 1 0 -2.175111 6.444824 3.602900 48 1 0 -1.273775 7.373844 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810746 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670119 4.225452 4.794527 0.000000 5 N 5.451641 3.867117 5.505349 2.815401 0.000000 6 N 5.960550 5.166402 6.111251 3.060954 1.347826 7 N 7.639507 5.310053 5.393160 4.404089 2.188708 8 N 2.556191 5.209858 7.475819 2.817024 4.361944 9 N 9.345987 12.642611 13.326362 9.087900 10.155161 10 C 7.238192 5.827331 6.001693 3.996200 2.079849 11 C 6.595588 4.004953 5.040198 3.731842 1.347073 12 C 4.076983 2.994266 5.793736 2.417205 1.447061 13 C 4.023617 2.865827 4.881197 1.402895 2.477227 14 C 2.840361 2.976447 5.885889 2.438194 3.838432 15 C 3.720580 3.835140 5.635428 2.917132 5.022882 16 C 1.736437 4.166704 7.190567 2.964317 4.260398 17 C 1.717912 6.238168 9.566616 5.032130 5.925719 18 C 2.540383 6.273261 8.849634 4.138598 5.333649 19 C 8.191569 11.527625 12.418411 8.057809 9.158752 20 C 3.985553 7.568801 9.580832 4.825052 6.040907 21 C 4.699343 8.633550 10.922377 6.141468 7.026917 22 C 6.073927 9.868247 11.742425 7.031894 7.936908 23 C 6.757825 10.155964 11.355241 6.836143 7.982925 24 C 6.292912 9.274048 10.072402 5.684880 7.129730 25 C 4.976892 7.950931 9.112604 4.546638 6.107086 26 C 5.236920 2.371301 3.619018 2.351409 2.971909 27 C 6.417851 3.623081 2.345834 2.644314 3.585694 28 C 7.574774 4.074995 1.341005 4.030285 4.588518 29 C 7.794431 3.615894 2.347043 4.940279 5.065952 30 C 6.857578 2.344731 3.605648 4.789937 4.649577 31 C 5.537873 1.354906 4.061304 3.675030 3.639857 32 H 8.034120 6.901151 6.642073 4.721647 3.120891 33 H 6.760434 3.395804 4.802926 4.210770 2.135760 34 H 4.205370 4.773923 5.746111 0.972757 3.140717 35 H 2.828370 2.243373 6.199588 3.356157 4.131413 36 H 2.455134 7.140614 10.644111 6.096379 6.853014 37 H 4.420620 8.617427 11.419645 6.632835 7.269985 38 H 6.775505 10.720859 12.782145 8.052013 8.784327 39 H 7.120270 9.737905 9.944862 5.875572 7.462939 40 H 4.914759 7.351025 8.118757 3.696903 5.610838 41 H 6.586726 4.512664 2.588673 2.254838 3.700620 42 H 8.827162 4.507286 2.583996 5.982533 6.027942 43 H 7.275892 2.555012 4.507106 5.755971 5.383191 44 H 4.111777 2.295068 6.112469 3.357627 2.080643 45 H 3.526818 3.830498 6.738971 2.718771 2.043214 46 H 4.207038 4.674911 5.559627 2.566789 5.119151 47 H 3.479345 4.404847 6.604568 3.910224 5.938444 48 H 4.615468 3.536409 4.889424 3.290647 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436810 6.405692 0.000000 9 N 9.177426 11.272427 7.630927 0.000000 10 C 1.319218 1.359549 5.720185 9.960047 0.000000 11 C 2.202878 1.318052 5.640455 11.334974 2.086254 12 C 2.428615 3.600623 3.343670 10.006066 3.468297 13 C 3.282242 4.354645 2.974706 10.029492 4.250829 14 C 4.603913 5.853076 2.480030 10.054717 5.700596 15 C 5.696971 6.841716 3.169472 10.357611 6.707055 16 C 4.717212 6.410201 1.300509 8.887026 5.976554 17 C 6.056547 8.053298 2.307886 7.753945 7.374228 18 C 5.254231 7.365547 1.381111 6.861773 6.557978 19 C 8.247670 10.397982 6.490366 1.157463 9.113788 20 C 5.635981 7.865962 2.466337 5.387514 6.860041 21 C 6.546178 8.797814 3.730684 4.830939 7.734440 22 C 7.268095 9.521966 4.876205 3.507833 8.350114 23 C 7.186996 9.399067 5.083943 2.596179 8.171429 24 C 6.365336 8.529333 4.251003 3.510837 7.343786 25 C 5.534551 7.720373 2.869712 4.834515 6.643737 26 C 3.992314 4.266893 4.441659 11.393027 4.587090 27 C 4.337158 4.297051 5.230354 11.618137 4.655450 28 C 5.409011 4.840126 6.579271 12.950007 5.483266 29 C 6.104364 5.325971 7.232528 14.005819 6.175504 30 C 5.864745 5.297521 6.688166 13.827656 6.123239 31 C 4.876345 4.788326 5.350246 12.582647 5.378705 32 H 2.098565 2.150841 6.344185 9.674569 1.080385 33 H 3.230979 2.148502 6.123946 12.272588 3.147721 34 H 3.130884 4.877377 2.023055 8.196993 4.237149 35 H 5.105588 6.117025 3.321579 10.946897 6.145490 36 H 6.932630 8.954756 3.349821 7.703171 8.239690 37 H 6.911702 9.119117 4.066203 5.637296 8.128198 38 H 8.099690 10.338050 5.836170 3.483490 9.153917 39 H 6.624395 8.674180 4.894678 3.489133 7.477789 40 H 5.118942 7.192565 2.519458 5.651796 6.197605 41 H 4.123088 4.345929 5.001582 10.847170 4.440240 42 H 7.042411 6.034600 8.308230 15.017952 6.986518 43 H 6.661947 5.989367 7.432217 14.714599 6.902752 44 H 3.259390 3.979993 4.039771 10.911116 4.128401 45 H 2.504560 4.191964 2.723079 9.139579 3.742408 46 H 5.560767 6.838814 2.974303 9.622611 6.552441 47 H 6.609016 7.846259 3.468906 10.533250 7.683287 48 H 6.028163 6.827840 4.174230 11.317490 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758566 2.549909 1.560319 0.000000 15 C 5.822706 3.914671 2.549686 1.534522 0.000000 16 C 5.430869 2.956597 2.519849 1.506410 2.483349 17 C 7.213148 4.763338 4.814481 3.913880 4.678566 18 C 6.663068 4.352670 4.273820 3.671171 4.347923 19 C 10.375009 8.932739 8.948889 8.928047 9.261679 20 C 7.379221 5.329543 5.293729 4.938771 5.480242 21 C 8.365620 6.359029 6.528089 6.144454 6.770246 22 C 9.247348 7.439746 7.599397 7.344422 7.884480 23 C 9.247065 7.634382 7.638515 7.541372 7.924506 24 C 8.364055 6.803385 6.618800 6.603729 6.863871 25 C 7.384362 5.606188 5.361125 5.240572 5.553013 26 C 3.205692 2.504699 1.524033 2.531524 3.010242 27 C 3.563758 3.561935 2.535709 3.626291 3.682863 28 C 4.199991 4.691983 3.806509 4.772757 4.695393 29 C 4.524827 5.047551 4.346576 5.123207 5.149157 30 C 4.242785 4.364587 3.842772 4.415540 4.690376 31 C 3.589832 3.090095 2.554055 3.111795 3.649891 32 H 3.129050 4.453272 5.177146 6.603831 7.549710 33 H 1.081621 2.862440 3.524224 4.819363 5.837309 34 H 4.268227 2.617538 1.931585 2.542249 3.114036 35 H 4.899232 2.769259 2.166084 1.093397 2.161026 36 H 8.139362 5.721740 5.872916 4.949940 5.678913 37 H 8.602130 6.501585 6.806669 6.302926 7.046978 38 H 10.085921 8.298521 8.558917 8.276395 8.866785 39 H 8.617423 7.270630 6.970661 7.085675 7.207307 40 H 6.830949 5.126490 4.649488 4.615094 4.773676 41 H 3.850608 3.808925 2.735909 3.877730 3.826518 42 H 5.347969 6.092030 5.429414 6.175791 6.119878 43 H 4.909743 5.041609 4.687472 5.084967 5.407188 44 H 2.750827 1.091679 2.187206 2.820510 4.242217 45 H 3.314891 1.091709 2.179466 2.760033 4.183190 46 H 5.977155 4.191802 2.764448 2.162653 1.091702 47 H 6.787793 4.714124 3.502572 2.171483 1.092275 48 H 5.787791 4.240591 2.809021 2.172626 1.092341 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474385 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972686 4.403889 3.774465 2.455439 2.420775 23 C 6.316260 5.197073 4.265627 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399727 26 C 3.861528 6.237675 5.764882 10.338646 6.787227 27 C 4.890996 7.260246 6.598827 10.626962 7.436415 28 C 6.141499 8.544426 7.948744 11.976801 8.818223 29 C 6.575619 8.973492 8.566964 12.993194 9.585392 30 C 5.852707 8.172989 7.947437 12.766190 9.097028 31 C 4.503405 6.807096 6.584411 11.502305 7.754229 32 H 6.765171 7.987431 7.079937 8.921696 7.171893 33 H 5.695447 7.607685 7.195571 11.282159 8.062638 34 H 2.528597 4.285037 3.268254 7.144370 3.860614 35 H 2.120204 4.255056 4.326944 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933985 37 H 4.817169 2.738428 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184629 5.877629 4.636230 2.672975 3.405276 40 H 3.772195 4.022553 2.682771 4.600786 2.148847 41 H 4.930734 7.192731 6.354897 9.899629 7.007734 42 H 7.641419 10.040518 9.645605 14.019810 10.659512 43 H 6.483966 8.708285 8.626727 13.635174 9.850060 44 H 3.354173 5.081559 4.947949 9.821569 6.066600 45 H 2.562943 3.917244 3.497401 8.054335 4.422365 46 H 2.755921 4.794813 4.180338 8.563343 5.076362 47 H 2.696831 4.495044 4.398515 9.429391 5.584028 48 H 3.437351 5.711745 5.402554 10.237571 6.526037 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043976 9.095302 9.064660 7.974337 6.757390 27 C 8.753696 9.675563 9.449541 8.246396 7.150927 28 C 10.135480 11.061967 10.819595 9.598899 8.523069 29 C 10.860859 11.886316 11.773401 10.611627 9.455953 30 C 10.304109 11.426251 11.474091 10.408325 9.168024 31 C 8.939536 10.082261 10.184390 9.166560 7.897608 32 H 7.961481 8.409819 8.122317 7.342180 6.832969 33 H 9.074359 10.042602 10.102557 9.204831 8.143710 34 H 5.179026 6.061214 5.892628 4.777440 3.602338 35 H 6.795756 8.068046 8.396392 7.547400 6.171039 36 H 2.926239 4.245352 5.259350 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146862 1.083830 41 H 8.346647 9.153982 8.794083 7.535897 6.541436 42 H 11.940598 12.956673 12.818192 11.637396 10.501587 43 H 11.006194 12.180328 12.314499 11.298474 10.026337 44 H 7.009811 8.170417 8.493576 7.737310 6.503312 45 H 5.354460 6.448467 6.740260 6.029040 4.845158 46 H 6.433737 7.419234 7.289225 6.132054 4.900415 47 H 6.785130 7.937619 8.078461 7.110166 5.798205 48 H 7.830439 8.931651 8.923171 7.811640 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383568 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559456 5.489724 6.288519 7.070880 7.125300 33 H 3.023665 3.474705 3.842809 3.850806 3.438826 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739621 4.020371 4.968550 5.018167 4.061896 36 H 7.288568 8.333960 9.611414 10.006658 9.159552 37 H 8.325753 9.173684 10.536573 11.145129 10.464844 38 H 10.067714 10.692660 12.078858 12.871392 12.364747 39 H 8.215992 8.306820 9.612522 10.720251 10.656617 40 H 5.950237 6.228658 7.581870 8.567252 8.372355 41 H 2.149567 1.082337 2.148082 3.406201 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167406 1.083670 44 H 2.732432 3.970373 4.894575 4.944689 4.015156 45 H 3.456323 4.470861 5.686727 6.108036 5.410790 46 H 3.350495 3.703008 4.814114 5.530145 5.300853 47 H 4.011208 4.738131 5.668116 6.001975 5.446017 48 H 2.670071 3.182467 3.949125 4.294567 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992457 4.162024 0.000000 34 H 4.436630 4.862874 4.853630 0.000000 35 H 2.791648 7.124064 4.752213 3.541859 0.000000 36 H 7.798283 8.806818 8.537972 5.323984 5.198300 37 H 9.082767 8.425531 9.243032 5.706020 6.799968 38 H 11.007775 9.174156 10.884094 7.083650 8.937506 39 H 9.486282 7.381288 9.486253 5.055283 8.092461 40 H 7.157350 6.448653 7.553540 2.814666 5.629189 41 H 3.371397 5.128037 4.042753 3.179068 4.515196 42 H 3.388392 7.834747 4.611942 6.934996 6.025919 43 H 2.133654 7.924418 3.976071 6.558097 4.528858 44 H 2.785124 5.162856 2.717451 3.615219 2.595563 45 H 4.093635 4.587894 3.808336 2.507204 3.089910 46 H 4.294048 7.284425 6.152540 2.665259 3.062198 47 H 4.448208 8.523817 6.767982 3.942101 2.518464 48 H 3.120798 7.771673 5.644160 3.757224 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879645 10.194107 7.491466 5.571788 42 H 11.069008 12.228270 13.945847 11.707562 9.593780 43 H 9.642467 11.080599 13.085190 11.601518 9.275505 44 H 5.970086 7.005069 8.972219 8.267460 6.075589 45 H 4.825271 5.458176 7.269073 6.604308 4.537412 46 H 5.807176 6.869191 8.447707 6.360280 4.012972 47 H 5.387661 6.975018 8.873104 7.526499 5.129255 48 H 6.709967 8.108907 9.924256 8.078643 5.685075 41 42 43 44 45 41 H 0.000000 42 H 4.286289 0.000000 43 H 4.957144 2.531948 0.000000 44 H 4.462859 5.941257 4.488310 0.000000 45 H 4.550861 7.162897 6.057594 1.779487 0.000000 46 H 3.532087 6.495012 6.137258 4.755937 4.368290 47 H 4.903766 6.924683 6.030559 4.929585 4.843701 48 H 3.521087 5.198984 4.637143 4.447559 4.747054 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775054 1.773719 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): 0.2368835 0.0723255 0.0649613 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 3127.2243424252 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.32D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.86D-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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2421 620. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1795.31993402 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.13007091D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2421 620. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 8 New state 3 was old state 4 New state 4 was old state 7 New state 5 was old state 2 New state 6 was old state 3 New state 7 was old state 14 New state 8 was old state 9 New state 9 was old state 5 New state 10 was old state 30 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 7 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 10 New state 10 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 164 NMult 152 NNew 12 Iteration 9 Dimension 176 NMult 164 NNew 12 Iteration 10 Dimension 188 NMult 176 NNew 12 Iteration 11 Dimension 196 NMult 188 NNew 8 Iteration 12 Dimension 198 NMult 196 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8385 1.0281 -1.4351 6.4965 0.7289 2 0.0780 -0.2613 0.7239 0.5985 0.0727 3 0.2182 -0.6628 1.1621 1.8374 0.2375 4 -0.0459 -0.1535 0.2249 0.0763 0.0099 5 -0.0144 -0.0505 0.2696 0.0754 0.0103 6 0.0786 0.1186 -0.0437 0.0222 0.0031 7 0.8223 -0.5250 0.0914 0.9602 0.1385 8 0.0574 0.1269 -0.9650 0.9506 0.1382 9 -0.7838 0.0566 0.8876 1.4053 0.2080 10 0.1653 -0.1591 0.4354 0.2422 0.0365 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3216 -0.1796 0.2507 0.1985 0.7865 2 -0.0141 0.0500 -0.1367 0.0214 0.0783 3 -0.0427 0.1345 -0.2366 0.0759 0.2609 4 0.0110 0.0305 -0.0451 0.0031 0.0105 5 0.0034 0.0116 -0.0571 0.0034 0.0111 6 -0.0170 -0.0257 0.0097 0.0010 0.0033 7 -0.1849 0.1191 -0.0203 0.0488 0.1503 8 -0.0128 -0.0270 0.2197 0.0492 0.1503 9 0.1808 -0.0127 -0.2051 0.0749 0.2249 10 -0.0379 0.0375 -0.1030 0.0135 0.0397 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.9251 5.0820 -3.8589 2 -2.6070 -0.7135 -0.0073 3 -5.2146 -1.2734 0.4447 4 -1.3944 -1.1309 -0.6793 5 -0.2780 -0.1455 0.6360 6 0.3348 0.1254 -0.3450 7 -2.3980 -3.8392 1.9442 8 3.2100 -0.7341 0.2118 9 -1.8672 3.6688 -2.3870 10 -2.0759 -0.8351 0.5509 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0870 -4.3787 8.5252 3.6844 5.7582 -0.0392 2 -0.2020 1.3965 -3.8823 -0.0099 -0.4391 -1.0935 3 -0.9115 4.1720 -3.7755 -0.2824 -0.6091 -2.5591 4 -0.7137 0.4087 -2.0549 0.8758 -0.5461 0.7014 5 0.1202 0.3097 -1.7838 0.2052 -0.0139 -0.6087 6 -0.0807 -0.8152 0.0615 -0.3344 -0.1787 0.0398 7 -0.5853 2.9230 -0.0864 -1.8667 -3.3017 1.5335 8 0.2214 -0.6468 6.8986 -0.2923 0.1211 2.0639 9 0.1949 0.1977 -6.2089 2.0605 2.6944 -3.2464 10 -0.0761 1.0123 -1.1205 -0.7028 -0.3380 -1.6098 <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 1 163.2837 4.0639 -60.5410 35.6022 89.62 2 -22.0530 100.3952 -70.4398 2.6341 89.71 3 -232.9599 292.0260 -254.8992 -65.2777 92.07 4 -48.2892 112.9376 -134.2594 -23.2037 100.40 5 -85.2927 -47.5734 -1.2343 -44.7001 160.24 6 -24.3944 -10.9434 -6.1608 -13.8329 139.79 7 -107.1975 134.9873 -202.3213 -58.1772 92.81 8 8.7818 70.2704 3.0878 27.3800 88.02 9 86.9359 -20.1076 268.5350 111.7877 85.36 10 -4.6949 16.5267 -41.1878 -9.7853 92.01 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 7703.3683 -3694.6711 -3916.1731 30.8414 2 143.8821 -131.8421 3.7391 5.2597 3 804.6390 -596.8300 -365.4504 -52.5471 4 -45.3082 -122.8007 108.0502 -20.0196 5 -2.8258 -5.1922 -121.2368 -43.0849 6 -18.5956 -10.5201 -10.6646 -13.2601 7 1394.4539 -1425.4147 -125.6112 -52.1907 8 -130.3754 65.9029 144.5326 26.6867 9 -1034.9096 -146.9716 1498.2648 105.4612 10 242.6778 -93.9368 -169.6174 -6.9588 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5913 -0.1847 -0.3598 1.1357 0.7571 2 -0.0011 -0.0131 -0.0990 0.1131 0.0754 3 -0.0093 -0.0891 -0.2749 0.3734 0.2489 4 -0.0005 -0.0047 -0.0101 0.0153 0.0102 5 -0.0000 -0.0006 -0.0154 0.0160 0.0107 6 -0.0013 -0.0031 -0.0004 0.0048 0.0032 7 -0.1520 -0.0625 -0.0019 0.2164 0.1443 8 -0.0007 -0.0034 -0.2120 0.2162 0.1441 9 -0.1417 -0.0007 -0.1820 0.3245 0.2163 10 -0.0063 -0.0060 -0.0449 0.0571 0.0381 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5797 eV 270.73 nm f=0.7289 =0.000 113 -> 114 0.68818 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.15163421 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.9558 eV 250.18 nm f=0.0727 =0.000 109 -> 114 0.45179 113 -> 115 0.41771 113 -> 116 -0.11669 113 -> 117 0.14182 113 -> 119 -0.17350 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2750 eV 235.04 nm f=0.2375 =0.000 109 -> 114 -0.20239 110 -> 124 0.10777 112 -> 115 -0.16529 112 -> 116 -0.35075 112 -> 117 0.18723 113 -> 115 0.35486 113 -> 119 0.20879 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3202 eV 233.04 nm f=0.0099 =0.000 109 -> 114 -0.19917 110 -> 123 -0.11205 110 -> 124 -0.11676 112 -> 115 0.17559 112 -> 116 0.33346 112 -> 117 -0.18702 113 -> 115 0.32946 113 -> 116 -0.11758 113 -> 119 0.23499 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.5932 eV 221.67 nm f=0.0103 =0.000 105 -> 114 -0.15735 105 -> 115 -0.25516 105 -> 119 -0.14770 113 -> 118 0.30619 113 -> 122 -0.16251 113 -> 123 -0.15094 113 -> 124 0.15102 113 -> 125 0.12656 113 -> 130 0.17384 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.6869 eV 218.02 nm f=0.0031 =0.000 103 -> 115 -0.12395 105 -> 114 0.21878 105 -> 115 0.35227 105 -> 119 0.20289 113 -> 117 0.11338 113 -> 118 0.23709 113 -> 122 -0.12011 113 -> 123 -0.10931 113 -> 124 0.11267 113 -> 130 0.11405 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8879 eV 210.57 nm f=0.1385 =0.000 104 -> 114 0.11392 104 -> 115 0.11668 107 -> 114 0.20574 108 -> 114 -0.21281 109 -> 114 -0.25973 110 -> 114 0.18023 112 -> 114 -0.20822 113 -> 117 0.31780 113 -> 119 -0.25781 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9322 eV 209.00 nm f=0.1382 =0.000 107 -> 114 -0.21745 108 -> 114 0.24087 109 -> 114 -0.15609 110 -> 114 -0.15737 111 -> 114 -0.11099 112 -> 114 0.24908 113 -> 116 0.18372 113 -> 117 0.35480 113 -> 119 -0.11167 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0425 eV 205.19 nm f=0.2080 =0.000 109 -> 114 0.27380 112 -> 114 -0.15480 113 -> 116 0.33399 113 -> 117 0.16156 113 -> 118 0.17002 113 -> 119 0.31466 113 -> 122 0.12182 113 -> 130 -0.12229 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1506 eV 201.58 nm f=0.0365 =0.000 110 -> 115 0.19149 110 -> 116 0.32586 110 -> 117 -0.17699 112 -> 115 -0.12654 112 -> 121 -0.21327 112 -> 122 -0.11405 112 -> 123 0.24810 112 -> 124 0.26276 113 -> 117 -0.11267 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95867 -25.27853 -25.26515 -19.63579 -14.84297 Alpha occ. eigenvalues -- -14.78048 -14.77961 -14.76163 -14.74454 -10.64979 Alpha occ. eigenvalues -- -10.64488 -10.63928 -10.63873 -10.61207 -10.60978 Alpha occ. eigenvalues -- -10.60161 -10.60109 -10.59740 -10.59035 -10.58869 Alpha occ. eigenvalues -- -10.58840 -10.58440 -10.58401 -10.57925 -10.57802 Alpha occ. eigenvalues -- -10.57553 -10.57347 -10.57232 -10.56961 -10.56801 Alpha occ. eigenvalues -- -10.54472 -8.32342 -6.24399 -6.24192 -6.24000 Alpha occ. eigenvalues -- -1.39620 -1.38575 -1.20756 -1.17526 -1.10850 Alpha occ. eigenvalues -- -1.03015 -1.02015 -0.99980 -0.99790 -0.95748 Alpha occ. eigenvalues -- -0.94003 -0.92265 -0.91211 -0.88865 -0.87717 Alpha occ. eigenvalues -- -0.87133 -0.84791 -0.83742 -0.77756 -0.75981 Alpha occ. eigenvalues -- -0.74457 -0.73984 -0.72665 -0.71687 -0.70743 Alpha occ. eigenvalues -- -0.68697 -0.68652 -0.65599 -0.65193 -0.64462 Alpha occ. eigenvalues -- -0.63620 -0.62842 -0.61563 -0.60946 -0.59558 Alpha occ. eigenvalues -- -0.59009 -0.58151 -0.57970 -0.56538 -0.55630 Alpha occ. eigenvalues -- -0.55153 -0.54388 -0.54295 -0.53407 -0.52685 Alpha occ. eigenvalues -- -0.51852 -0.51641 -0.51623 -0.50909 -0.50440 Alpha occ. eigenvalues -- -0.49250 -0.48938 -0.48513 -0.48387 -0.47719 Alpha occ. eigenvalues -- -0.46527 -0.45782 -0.45628 -0.45054 -0.44511 Alpha occ. eigenvalues -- -0.44259 -0.43641 -0.42955 -0.42601 -0.42109 Alpha occ. eigenvalues -- -0.41105 -0.40909 -0.38457 -0.37012 -0.36551 Alpha occ. eigenvalues -- -0.35867 -0.35705 -0.35434 -0.33898 -0.33393 Alpha occ. eigenvalues -- -0.32375 -0.31321 -0.29544 Alpha virt. eigenvalues -- -0.05112 -0.02051 -0.01251 -0.01151 -0.00656 Alpha virt. eigenvalues -- -0.00256 0.00064 0.00353 0.00562 0.00879 Alpha virt. eigenvalues -- 0.01085 0.01614 0.02044 0.02350 0.02476 Alpha virt. eigenvalues -- 0.02603 0.02849 0.03419 0.03630 0.03975 Alpha virt. eigenvalues -- 0.04189 0.04414 0.04699 0.05086 0.05373 Alpha virt. eigenvalues -- 0.05412 0.05801 0.06087 0.06352 0.06596 Alpha virt. eigenvalues -- 0.06936 0.07258 0.07752 0.07944 0.08053 Alpha virt. eigenvalues -- 0.08257 0.08408 0.08995 0.09045 0.09497 Alpha virt. eigenvalues -- 0.09687 0.10147 0.10353 0.10427 0.10746 Alpha virt. eigenvalues -- 0.10863 0.11103 0.11225 0.11420 0.11743 Alpha virt. eigenvalues -- 0.12068 0.12319 0.12383 0.12535 0.12661 Alpha virt. eigenvalues -- 0.12919 0.13018 0.13330 0.13491 0.13525 Alpha virt. eigenvalues -- 0.13676 0.13955 0.14050 0.14389 0.14592 Alpha virt. eigenvalues -- 0.14754 0.14935 0.15042 0.15143 0.15510 Alpha virt. eigenvalues -- 0.15758 0.16013 0.16334 0.16458 0.16519 Alpha virt. eigenvalues -- 0.16737 0.17031 0.17128 0.17487 0.17725 Alpha virt. eigenvalues -- 0.18011 0.18260 0.18366 0.18700 0.18766 Alpha virt. eigenvalues -- 0.18966 0.19235 0.19384 0.19543 0.19781 Alpha virt. eigenvalues -- 0.20243 0.20353 0.20436 0.21171 0.21300 Alpha virt. eigenvalues -- 0.21384 0.21561 0.21640 0.22039 0.22200 Alpha virt. eigenvalues -- 0.22411 0.22451 0.22998 0.23289 0.23411 Alpha virt. eigenvalues -- 0.23960 0.24118 0.24234 0.24690 0.25032 Alpha virt. eigenvalues -- 0.25285 0.25527 0.25606 0.25726 0.26291 Alpha virt. eigenvalues -- 0.26511 0.26561 0.26705 0.26803 0.27036 Alpha virt. eigenvalues -- 0.27169 0.27462 0.27740 0.27808 0.28093 Alpha virt. eigenvalues -- 0.28226 0.28269 0.28495 0.28911 0.29053 Alpha virt. eigenvalues -- 0.29362 0.29583 0.29749 0.29815 0.29973 Alpha virt. eigenvalues -- 0.30358 0.30504 0.30755 0.30859 0.31072 Alpha virt. eigenvalues -- 0.31100 0.31431 0.31945 0.32127 0.32230 Alpha virt. eigenvalues -- 0.32374 0.32947 0.33147 0.33460 0.33622 Alpha virt. eigenvalues -- 0.34291 0.34412 0.34647 0.34924 0.35128 Alpha virt. eigenvalues -- 0.35485 0.35776 0.36122 0.36430 0.36641 Alpha virt. eigenvalues -- 0.36992 0.37213 0.37402 0.37769 0.38065 Alpha virt. eigenvalues -- 0.38293 0.38851 0.39140 0.39318 0.39993 Alpha virt. eigenvalues -- 0.40134 0.40445 0.40767 0.41408 0.41543 Alpha virt. eigenvalues -- 0.42025 0.42314 0.42395 0.42830 0.43161 Alpha virt. eigenvalues -- 0.43260 0.43620 0.43951 0.44222 0.44476 Alpha virt. eigenvalues -- 0.44781 0.45195 0.45701 0.46135 0.46605 Alpha virt. eigenvalues -- 0.46978 0.47125 0.47552 0.47779 0.48244 Alpha virt. eigenvalues -- 0.48620 0.48789 0.49220 0.49571 0.49943 Alpha virt. eigenvalues -- 0.50111 0.50422 0.50685 0.51053 0.51216 Alpha virt. eigenvalues -- 0.51658 0.51705 0.52248 0.52360 0.53062 Alpha virt. eigenvalues -- 0.53230 0.53592 0.53856 0.54324 0.54624 Alpha virt. eigenvalues -- 0.55155 0.55631 0.55949 0.56333 0.56702 Alpha virt. eigenvalues -- 0.57208 0.57281 0.58054 0.58162 0.58542 Alpha virt. eigenvalues -- 0.58831 0.59017 0.59903 0.60091 0.60460 Alpha virt. eigenvalues -- 0.61007 0.61185 0.61680 0.61755 0.61937 Alpha virt. eigenvalues -- 0.62273 0.62673 0.63142 0.63607 0.63865 Alpha virt. eigenvalues -- 0.64283 0.64492 0.64686 0.65610 0.65639 Alpha virt. eigenvalues -- 0.65866 0.66126 0.66426 0.66805 0.67022 Alpha virt. eigenvalues -- 0.67616 0.67811 0.68093 0.68436 0.68709 Alpha virt. eigenvalues -- 0.68928 0.69226 0.69574 0.70140 0.70256 Alpha virt. eigenvalues -- 0.70366 0.70635 0.71320 0.71464 0.71920 Alpha virt. eigenvalues -- 0.72341 0.72755 0.73099 0.73341 0.73997 Alpha virt. eigenvalues -- 0.74300 0.74928 0.75152 0.75412 0.75708 Alpha virt. eigenvalues -- 0.75817 0.76236 0.76396 0.76717 0.76846 Alpha virt. eigenvalues -- 0.77079 0.77567 0.77962 0.78363 0.78463 Alpha virt. eigenvalues -- 0.78529 0.78784 0.79529 0.79789 0.79980 Alpha virt. eigenvalues -- 0.80151 0.80741 0.81187 0.81747 0.81785 Alpha virt. eigenvalues -- 0.82047 0.82374 0.82623 0.83083 0.83298 Alpha virt. eigenvalues -- 0.83454 0.84057 0.84171 0.84543 0.85080 Alpha virt. eigenvalues -- 0.85108 0.85735 0.86068 0.86431 0.86660 Alpha virt. eigenvalues -- 0.87117 0.87304 0.87839 0.88160 0.88566 Alpha virt. eigenvalues -- 0.89285 0.89648 0.89974 0.90422 0.90503 Alpha virt. eigenvalues -- 0.90631 0.91394 0.91615 0.91625 0.91751 Alpha virt. eigenvalues -- 0.92246 0.92693 0.92905 0.93364 0.93494 Alpha virt. eigenvalues -- 0.93794 0.94016 0.94341 0.94686 0.95229 Alpha virt. eigenvalues -- 0.95315 0.95766 0.96177 0.96498 0.97133 Alpha virt. eigenvalues -- 0.97228 0.97748 0.97864 0.98029 0.98538 Alpha virt. eigenvalues -- 0.99111 0.99430 0.99805 1.00092 1.00228 Alpha virt. eigenvalues -- 1.00642 1.00822 1.01476 1.01605 1.01949 Alpha virt. eigenvalues -- 1.02465 1.02902 1.03156 1.03278 1.03917 Alpha virt. eigenvalues -- 1.04518 1.04958 1.05294 1.05500 1.06251 Alpha virt. eigenvalues -- 1.06825 1.07424 1.07667 1.07934 1.08280 Alpha virt. eigenvalues -- 1.08605 1.09202 1.09281 1.09605 1.10460 Alpha virt. eigenvalues -- 1.11331 1.11756 1.12492 1.12918 1.13221 Alpha virt. eigenvalues -- 1.13501 1.14144 1.14393 1.15073 1.15224 Alpha virt. eigenvalues -- 1.15551 1.16775 1.17258 1.18007 1.18208 Alpha virt. eigenvalues -- 1.18735 1.19384 1.19854 1.20188 1.20961 Alpha virt. eigenvalues -- 1.21032 1.21459 1.21733 1.22266 1.23021 Alpha virt. eigenvalues -- 1.23981 1.24073 1.24409 1.24761 1.25183 Alpha virt. eigenvalues -- 1.25877 1.26414 1.27218 1.27617 1.27974 Alpha virt. eigenvalues -- 1.28381 1.29020 1.29614 1.29956 1.30817 Alpha virt. eigenvalues -- 1.31580 1.32106 1.32327 1.33285 1.33746 Alpha virt. eigenvalues -- 1.33922 1.35108 1.35948 1.36315 1.36637 Alpha virt. eigenvalues -- 1.37457 1.37834 1.38220 1.38796 1.39118 Alpha virt. eigenvalues -- 1.39975 1.41113 1.41502 1.42111 1.42489 Alpha virt. eigenvalues -- 1.42660 1.43636 1.44000 1.44865 1.45307 Alpha virt. eigenvalues -- 1.45529 1.46600 1.46997 1.47268 1.47314 Alpha virt. eigenvalues -- 1.48310 1.48728 1.49347 1.50128 1.50364 Alpha virt. eigenvalues -- 1.50811 1.51387 1.51939 1.52245 1.52387 Alpha virt. eigenvalues -- 1.53173 1.54321 1.54540 1.54670 1.55686 Alpha virt. eigenvalues -- 1.56183 1.56858 1.57715 1.58958 1.59258 Alpha virt. eigenvalues -- 1.59850 1.60238 1.60749 1.61037 1.62476 Alpha virt. eigenvalues -- 1.63317 1.63491 1.64755 1.66158 1.66669 Alpha virt. eigenvalues -- 1.67041 1.67856 1.69300 1.69676 1.69921 Alpha virt. eigenvalues -- 1.70676 1.71536 1.72159 1.73193 1.74188 Alpha virt. eigenvalues -- 1.74543 1.75392 1.75624 1.76178 1.76535 Alpha virt. eigenvalues -- 1.77801 1.78668 1.80188 1.80803 1.81322 Alpha virt. eigenvalues -- 1.81815 1.82058 1.82777 1.83899 1.84392 Alpha virt. eigenvalues -- 1.85413 1.86220 1.87242 1.88541 1.89194 Alpha virt. eigenvalues -- 1.90061 1.90345 1.90973 1.91366 1.92551 Alpha virt. eigenvalues -- 1.93101 1.93555 1.95067 1.96055 1.98096 Alpha virt. eigenvalues -- 1.99071 1.99639 2.01330 2.01826 2.02338 Alpha virt. eigenvalues -- 2.02621 2.03604 2.04576 2.04903 2.06571 Alpha virt. eigenvalues -- 2.07380 2.07839 2.08028 2.08297 2.09603 Alpha virt. eigenvalues -- 2.10456 2.11267 2.12184 2.13275 2.13691 Alpha virt. eigenvalues -- 2.14081 2.15576 2.17063 2.17680 2.17843 Alpha virt. eigenvalues -- 2.18977 2.19284 2.20437 2.20627 2.23076 Alpha virt. eigenvalues -- 2.23787 2.25361 2.26134 2.26865 2.28639 Alpha virt. eigenvalues -- 2.29500 2.31427 2.31774 2.32555 2.33661 Alpha virt. eigenvalues -- 2.34474 2.35285 2.36638 2.37443 2.38827 Alpha virt. eigenvalues -- 2.39297 2.40402 2.41639 2.42235 2.42840 Alpha virt. eigenvalues -- 2.44572 2.45920 2.46370 2.47019 2.48352 Alpha virt. eigenvalues -- 2.48626 2.51088 2.52144 2.52697 2.53710 Alpha virt. eigenvalues -- 2.54232 2.55599 2.56114 2.57041 2.57734 Alpha virt. eigenvalues -- 2.58423 2.59993 2.60519 2.62215 2.62340 Alpha virt. eigenvalues -- 2.65210 2.66093 2.66618 2.68662 2.69622 Alpha virt. eigenvalues -- 2.70290 2.71265 2.72004 2.74924 2.75269 Alpha virt. eigenvalues -- 2.78786 2.79951 2.83016 2.83846 2.86240 Alpha virt. eigenvalues -- 2.88703 2.89006 2.90040 2.90490 2.92195 Alpha virt. eigenvalues -- 2.93045 2.93585 2.93857 2.94706 2.95084 Alpha virt. eigenvalues -- 2.95326 2.95906 2.97737 2.97893 2.99175 Alpha virt. eigenvalues -- 2.99402 2.99938 3.00565 3.01410 3.02469 Alpha virt. eigenvalues -- 3.04477 3.04675 3.05607 3.06874 3.07192 Alpha virt. eigenvalues -- 3.08599 3.09357 3.10578 3.11309 3.11995 Alpha virt. eigenvalues -- 3.13102 3.14036 3.14678 3.15044 3.15899 Alpha virt. eigenvalues -- 3.16992 3.17443 3.18583 3.19431 3.20047 Alpha virt. eigenvalues -- 3.21022 3.23000 3.23071 3.24088 3.24324 Alpha virt. eigenvalues -- 3.25308 3.25978 3.27645 3.27989 3.28601 Alpha virt. eigenvalues -- 3.30208 3.30876 3.31021 3.32303 3.33276 Alpha virt. eigenvalues -- 3.34299 3.34827 3.35222 3.36023 3.36463 Alpha virt. eigenvalues -- 3.37323 3.37590 3.38923 3.39769 3.40410 Alpha virt. eigenvalues -- 3.40734 3.41214 3.41453 3.41783 3.42149 Alpha virt. eigenvalues -- 3.42889 3.43407 3.45136 3.45457 3.46110 Alpha virt. eigenvalues -- 3.46399 3.46945 3.47279 3.48206 3.48720 Alpha virt. eigenvalues -- 3.49005 3.49523 3.50353 3.50716 3.51404 Alpha virt. eigenvalues -- 3.51810 3.52805 3.53517 3.54470 3.54837 Alpha virt. eigenvalues -- 3.55298 3.55995 3.56464 3.56895 3.58358 Alpha virt. eigenvalues -- 3.58692 3.59115 3.59758 3.60032 3.60307 Alpha virt. eigenvalues -- 3.60553 3.61153 3.61661 3.62361 3.62985 Alpha virt. eigenvalues -- 3.63360 3.63506 3.63881 3.64752 3.65106 Alpha virt. eigenvalues -- 3.65984 3.66297 3.66846 3.67964 3.68327 Alpha virt. eigenvalues -- 3.68768 3.69329 3.69988 3.70399 3.71194 Alpha virt. eigenvalues -- 3.72066 3.72390 3.72515 3.73072 3.73725 Alpha virt. eigenvalues -- 3.74089 3.75592 3.76214 3.76989 3.77515 Alpha virt. eigenvalues -- 3.78063 3.78266 3.80523 3.80888 3.81722 Alpha virt. eigenvalues -- 3.81996 3.83393 3.84659 3.85537 3.86535 Alpha virt. eigenvalues -- 3.86694 3.87813 3.88258 3.88985 3.89418 Alpha virt. eigenvalues -- 3.90308 3.90834 3.92169 3.93221 3.94105 Alpha virt. eigenvalues -- 3.94196 3.96019 3.97274 3.98725 4.00429 Alpha virt. eigenvalues -- 4.01261 4.02864 4.03359 4.04064 4.05341 Alpha virt. eigenvalues -- 4.06334 4.06774 4.07039 4.07871 4.08834 Alpha virt. eigenvalues -- 4.09279 4.09855 4.11584 4.13363 4.13761 Alpha virt. eigenvalues -- 4.14450 4.14812 4.15543 4.16601 4.17665 Alpha virt. eigenvalues -- 4.17911 4.20337 4.21028 4.21904 4.22651 Alpha virt. eigenvalues -- 4.25276 4.26317 4.32809 4.33769 4.35272 Alpha virt. eigenvalues -- 4.36135 4.39256 4.42844 4.43626 4.50651 Alpha virt. eigenvalues -- 4.52457 4.52835 4.55746 4.56820 4.59330 Alpha virt. eigenvalues -- 4.67272 4.68462 4.72077 4.80181 4.81033 Alpha virt. eigenvalues -- 4.81204 4.81669 4.82681 4.87907 4.90014 Alpha virt. eigenvalues -- 4.90339 4.95714 4.98381 5.01582 5.03206 Alpha virt. eigenvalues -- 5.04626 5.05487 5.09504 5.10005 5.10491 Alpha virt. eigenvalues -- 5.11608 5.13259 5.14190 5.16443 5.17268 Alpha virt. eigenvalues -- 5.19705 5.21817 5.25288 5.27450 5.28522 Alpha virt. eigenvalues -- 5.32276 5.33641 5.38475 5.44470 5.46095 Alpha virt. eigenvalues -- 5.48739 5.53715 5.61099 5.61982 5.71677 Alpha virt. eigenvalues -- 5.77934 5.79197 5.94520 6.04521 6.50858 Alpha virt. eigenvalues -- 6.57758 6.65453 6.76576 6.91923 6.97592 Alpha virt. eigenvalues -- 6.99555 7.11271 7.15786 7.25414 7.48025 Alpha virt. eigenvalues -- 8.14464 8.15398 8.16183 8.18444 8.20634 Alpha virt. eigenvalues -- 8.23988 8.24076 8.24630 8.27303 8.27558 Alpha virt. eigenvalues -- 8.28790 8.29902 8.30006 8.31531 8.32346 Alpha virt. eigenvalues -- 8.34508 8.36816 8.37922 8.39049 8.39676 Alpha virt. eigenvalues -- 8.40068 8.40803 8.42578 8.43427 8.43839 Alpha virt. eigenvalues -- 8.44875 8.45477 8.47336 8.48277 8.50146 Alpha virt. eigenvalues -- 8.53970 8.54394 8.55523 8.57565 8.60305 Alpha virt. eigenvalues -- 8.61842 8.63099 8.63927 8.65414 8.67121 Alpha virt. eigenvalues -- 8.68138 8.68342 8.71206 8.72128 8.72676 Alpha virt. eigenvalues -- 8.75238 8.77160 8.79430 8.81261 8.84064 Alpha virt. eigenvalues -- 8.88369 8.90292 9.10321 9.16760 9.20227 Alpha virt. eigenvalues -- 9.22561 9.26312 9.29229 9.50841 9.58288 Alpha virt. eigenvalues -- 9.75245 9.79462 17.53314 17.92491 18.03409 Alpha virt. eigenvalues -- 23.78852 23.82229 23.93728 23.99608 24.06033 Alpha virt. eigenvalues -- 24.08232 24.10010 24.11281 24.11851 24.13791 Alpha virt. eigenvalues -- 24.14587 24.15223 24.16651 24.18570 24.21527 Alpha virt. eigenvalues -- 24.23850 24.25778 24.26472 24.27688 24.32504 Alpha virt. eigenvalues -- 24.33069 24.36355 35.71710 35.72990 35.82958 Alpha virt. eigenvalues -- 35.83736 35.96826 50.28902 67.01051 67.04466 Alpha virt. eigenvalues -- 189.67905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.381655 -0.005386 0.000005 0.017273 -0.012314 -0.005434 2 F -0.005386 9.227541 0.000168 -0.003838 -0.001452 -0.001475 3 F 0.000005 0.000168 9.290611 0.002667 0.000596 0.000139 4 O 0.017273 -0.003838 0.002667 8.158581 0.052884 -0.041995 5 N -0.012314 -0.001452 0.000596 0.052884 6.705141 -0.098067 6 N -0.005434 -0.001475 0.000139 -0.041995 -0.098067 7.235984 7 N 0.000502 -0.000508 0.001171 -0.004281 0.054930 -0.026458 8 N -0.305993 -0.000411 -0.000019 0.006364 -0.005856 0.006615 9 N 0.000053 -0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004529 -0.002465 0.001271 0.012017 -0.023659 0.250557 11 C -0.015387 -0.003973 -0.013902 -0.030371 0.159786 -0.181454 12 C 0.234529 -0.060426 0.000050 -0.001062 -0.343014 -0.274696 13 C -0.055487 -0.092707 -0.026718 0.312282 -0.126868 0.072585 14 C 0.251684 -0.021717 0.005209 -0.092459 0.014935 -0.038919 15 C -0.166354 -0.029029 -0.002983 0.077313 -0.007589 0.009279 16 C -0.804556 0.022787 0.000243 -0.016721 0.016678 -0.029790 17 C -2.721952 -0.003103 -0.000001 -0.051407 0.015016 0.010684 18 C 2.143964 0.005164 0.000005 -0.000047 0.006046 -0.006513 19 C -0.013932 -0.000000 0.000000 -0.000244 -0.000173 0.000078 20 C 0.277364 -0.000078 -0.000001 0.002072 -0.003656 0.005226 21 C -0.206455 -0.000056 -0.000000 -0.001268 -0.000452 0.002571 22 C -0.020133 -0.000004 -0.000000 0.001319 -0.000889 0.000945 23 C -0.031139 -0.000001 0.000000 0.000313 -0.000808 0.000083 24 C -0.042918 0.000005 0.000001 -0.003259 0.002201 -0.002758 25 C 0.287850 0.000172 -0.000001 0.021836 -0.003221 -0.007494 26 C -0.090809 0.001524 -0.070447 -0.083530 0.040071 0.148991 27 C 0.023468 0.011507 -0.041009 -0.089189 0.125140 0.078886 28 C 0.018863 -0.007541 0.316741 0.047608 0.045280 -0.010742 29 C -0.006887 0.070180 -0.201364 0.030692 0.016354 0.014648 30 C -0.028316 -0.008673 0.035996 0.001032 0.031905 -0.020314 31 C -0.106926 0.159905 0.012344 -0.026302 0.081246 -0.001509 32 H 0.000297 -0.000051 -0.000030 0.000953 0.026099 -0.061090 33 H -0.000348 0.002454 -0.002109 -0.003429 -0.084089 0.004770 34 H 0.018416 -0.001493 0.000424 0.075583 -0.078796 0.102810 35 H -0.177606 0.014447 0.000093 -0.011843 -0.006501 -0.005677 36 H -0.205388 -0.000048 -0.000000 -0.000199 -0.000792 0.000609 37 H 0.010500 0.000003 0.000000 -0.000279 0.000274 -0.000233 38 H 0.000758 -0.000000 -0.000000 0.000020 0.000005 0.000017 39 H 0.000074 0.000000 0.000000 -0.000286 -0.000064 0.000368 40 H 0.003815 0.000052 -0.000009 0.005994 0.003563 -0.006879 41 H -0.001376 -0.001074 -0.022630 -0.005318 0.006481 -0.010812 42 H 0.000018 -0.001290 -0.010576 -0.000350 -0.000017 -0.000223 43 H 0.000945 -0.017859 -0.000847 0.000008 -0.000837 0.000150 44 H -0.000689 0.002307 -0.000049 0.010869 0.016890 -0.009005 45 H -0.068984 -0.003515 0.000027 -0.014169 -0.079127 0.024130 46 H -0.004747 -0.001868 0.000569 -0.022069 -0.003516 0.002506 47 H 0.015122 0.000259 -0.000160 -0.002592 -0.000372 0.000272 48 H 0.000735 0.002628 -0.001417 0.010606 0.001594 -0.001576 7 8 9 10 11 12 1 S 0.000502 -0.305993 0.000053 0.004529 -0.015387 0.234529 2 F -0.000508 -0.000411 -0.000000 -0.002465 -0.003973 -0.060426 3 F 0.001171 -0.000019 0.000000 0.001271 -0.013902 0.000050 4 O -0.004281 0.006364 0.000000 0.012017 -0.030371 -0.001062 5 N 0.054930 -0.005856 0.000000 -0.023659 0.159786 -0.343014 6 N -0.026458 0.006615 0.000000 0.250557 -0.181454 -0.274696 7 N 6.830628 -0.000024 0.000000 0.290212 0.175824 0.067443 8 N -0.000024 7.016444 0.000026 0.001687 0.003945 0.161801 9 N 0.000000 0.000026 6.954300 0.000000 0.000000 -0.000002 10 C 0.290212 0.001687 0.000000 5.304046 -0.342380 -0.024927 11 C 0.175824 0.003945 0.000000 -0.342380 6.760608 -1.273421 12 C 0.067443 0.161801 -0.000002 -0.024927 -1.273421 14.861199 13 C 0.001026 0.126676 -0.000010 -0.042367 0.343757 -2.627826 14 C 0.008309 -0.381366 0.000021 -0.020630 -0.059682 0.664150 15 C 0.001524 0.134801 -0.000000 0.003282 -0.012258 -0.364607 16 C 0.003135 0.430500 -0.000143 -0.012900 0.013316 0.321048 17 C -0.000631 0.168600 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0.000104 34 H -0.000788 0.000139 0.001161 -0.034521 -0.033725 -0.000309 35 H -0.000251 -0.000004 -0.000001 -0.002967 -0.001294 -0.000424 36 H -0.037962 0.002336 -0.000181 -0.000211 0.000091 0.000001 37 H 0.601655 -0.007932 0.001140 -0.003773 0.000006 -0.000000 38 H -0.007932 0.525761 -0.001647 0.001558 -0.000001 0.000000 39 H 0.001140 -0.001647 0.521613 -0.010864 -0.000022 -0.000000 40 H -0.003773 0.001558 -0.010864 0.616980 0.001577 0.000006 41 H 0.000006 -0.000001 -0.000022 0.001577 0.548739 0.002911 42 H -0.000000 0.000000 -0.000000 0.000006 0.002911 0.536027 43 H 0.000000 -0.000000 -0.000000 0.000004 0.000030 0.014413 44 H 0.000350 -0.000017 0.000016 0.000396 -0.000674 -0.000462 45 H 0.000539 -0.000167 -0.000195 -0.002025 -0.003839 -0.000163 46 H 0.000469 -0.000051 0.000318 -0.007581 -0.001046 -0.000092 47 H -0.000530 0.000045 -0.000057 0.001817 -0.000319 0.000122 48 H 0.000021 0.000000 -0.000015 0.000587 -0.001934 -0.000524 43 44 45 46 47 48 1 S 0.000945 -0.000689 -0.068984 -0.004747 0.015122 0.000735 2 F -0.017859 0.002307 -0.003515 -0.001868 0.000259 0.002628 3 F -0.000847 -0.000049 0.000027 0.000569 -0.000160 -0.001417 4 O 0.000008 0.010869 -0.014169 -0.022069 -0.002592 0.010606 5 N -0.000837 0.016890 -0.079127 -0.003516 -0.000372 0.001594 6 N 0.000150 -0.009005 0.024130 0.002506 0.000272 -0.001576 7 N 0.000082 -0.006718 0.005942 -0.000075 0.000077 0.000292 8 N -0.000153 0.010581 -0.024728 -0.005700 0.001610 0.007334 9 N 0.000000 -0.000000 -0.000006 0.000000 0.000000 -0.000000 10 C -0.000186 -0.005834 -0.025506 -0.001567 0.000333 0.001369 11 C 0.001998 0.055673 0.002137 0.005167 -0.001040 -0.008653 12 C -0.002196 0.352597 0.181851 -0.015258 -0.040342 0.023091 13 C 0.011537 -0.149662 0.059725 -0.028119 -0.036374 0.028719 14 C -0.004052 0.027126 0.017947 0.014766 -0.071335 -0.154582 15 C 0.003076 -0.004671 -0.066259 0.288411 0.538148 0.477307 16 C -0.002694 0.017257 0.079953 0.012330 0.000090 -0.073371 17 C -0.000113 -0.008659 0.034363 -0.009366 0.001809 -0.007745 18 C -0.000337 -0.007331 -0.041729 -0.015037 -0.008256 0.003516 19 C 0.000000 0.000096 0.001352 0.000173 -0.000108 0.000005 20 C -0.000014 -0.003213 0.009911 -0.002512 -0.001045 0.002980 21 C -0.000010 -0.002240 -0.003928 0.002575 -0.001559 0.000316 22 C -0.000000 -0.000573 -0.002331 0.000704 -0.000120 0.000109 23 C 0.000000 0.000158 0.005051 0.001226 -0.000707 -0.000033 24 C 0.000003 0.001713 0.003057 0.000130 0.000193 -0.001413 25 C 0.000015 0.004725 -0.009555 0.008799 -0.001441 -0.002317 26 C 0.042485 -0.071219 0.010452 0.038741 0.011811 0.009548 27 C -0.002426 0.007823 0.012019 0.030478 -0.005917 0.010574 28 C -0.014134 0.002239 0.007630 0.001519 -0.007953 -0.012489 29 C -0.044914 0.006382 0.000795 -0.001212 0.001849 0.012599 30 C 0.274525 0.072634 -0.030121 -0.002359 0.006343 0.018716 31 C -0.003993 0.035696 -0.045144 -0.010785 0.009904 0.050785 32 H -0.000047 0.002074 -0.004270 -0.000149 0.000012 0.000062 33 H 0.000013 -0.028432 0.018562 0.000483 -0.000372 -0.001007 34 H -0.000067 -0.001804 0.022263 0.008901 0.004676 -0.002709 35 H -0.005837 -0.027983 0.038666 0.017186 -0.036216 -0.029014 36 H -0.000005 -0.000926 -0.002414 -0.000757 0.001682 -0.000478 37 H 0.000000 0.000350 0.000539 0.000469 -0.000530 0.000021 38 H -0.000000 -0.000017 -0.000167 -0.000051 0.000045 0.000000 39 H -0.000000 0.000016 -0.000195 0.000318 -0.000057 -0.000015 40 H 0.000004 0.000396 -0.002025 -0.007581 0.001817 0.000587 41 H 0.000030 -0.000674 -0.003839 -0.001046 -0.000319 -0.001934 42 H 0.014413 -0.000462 -0.000163 -0.000092 0.000122 -0.000524 43 H 0.553346 -0.002283 0.000362 0.000351 0.000126 -0.001450 44 H -0.002283 0.625283 -0.131040 -0.003069 0.001619 0.002284 45 H 0.000362 -0.131040 0.724632 0.008102 -0.006656 -0.005125 46 H 0.000351 -0.003069 0.008102 0.547515 -0.036316 -0.051844 47 H 0.000126 0.001619 -0.006656 -0.036316 0.476055 -0.001552 48 H -0.001450 0.002284 -0.005125 -0.051844 -0.001552 0.519184 Mulliken charges: 1 1 S -0.592903 2 F -0.251063 3 F -0.274063 4 O -0.341782 5 N 0.459009 6 N -0.129790 7 N -0.339798 8 N 0.062380 9 N -0.265584 10 C 0.168446 11 C 0.012383 12 C -0.849545 13 C -0.432977 14 C -0.289107 15 C -0.840200 16 C 0.935628 17 C 0.404846 18 C -0.398857 19 C -0.684860 20 C 0.632607 21 C -0.233550 22 C -0.299005 23 C 0.798848 24 C -0.493859 25 C 0.035334 26 C 0.234161 27 C -0.204536 28 C -0.025890 29 C -0.118460 30 C -0.242897 31 C 0.267419 32 H 0.107233 33 H 0.099674 34 H 0.401794 35 H 0.248346 36 H 0.143082 37 H 0.129005 38 H 0.180380 39 H 0.200807 40 H 0.097232 41 H 0.190328 42 H 0.192179 43 H 0.200985 44 H 0.209762 45 H 0.301528 46 H 0.233676 47 H 0.187364 48 H 0.174288 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.592903 2 F -0.251063 3 F -0.274063 4 O 0.060013 5 N 0.459009 6 N -0.129790 7 N -0.339798 8 N 0.062380 9 N -0.265584 10 C 0.275679 11 C 0.112057 12 C -0.338255 13 C -0.432977 14 C -0.040761 15 C -0.244871 16 C 0.935628 17 C 0.547928 18 C -0.398857 19 C -0.684860 20 C 0.632607 21 C -0.104544 22 C -0.118625 23 C 0.798848 24 C -0.293053 25 C 0.132566 26 C 0.234161 27 C -0.014208 28 C -0.025890 29 C 0.073719 30 C -0.041912 31 C 0.267419 Electronic spatial extent (au): = 99933.7132 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7442 Y= 0.5873 Z= -2.7732 Tot= 10.1482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.3381 YY= -197.6835 ZZ= -231.4688 XY= -80.2463 XZ= -73.5573 YZ= -5.5533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8254 YY= 12.4800 ZZ= -21.3053 XY= -80.2463 XZ= -73.5573 YZ= -5.5533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.3907 YYY= -5130.0960 ZZZ= -3891.0116 XYY= -849.5423 XXY= -1687.1571 XXZ= -1196.0781 XZZ= -857.2705 YZZ= -1578.4634 YYZ= -1201.2967 XYZ= -451.8542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4086.1934 YYYY= -93981.7034 ZZZZ= -58919.5023 XXXY= -2095.9175 XXXZ= -2637.1209 YYYX= -10161.7788 YYYZ= -27098.2401 ZZZX= -11026.3196 ZZZY= -24149.6877 XXYY= -16226.2634 XXZZ= -10682.4361 YYZZ= -22008.4473 XXYZ= -8374.2888 YYXZ= -4064.7831 ZZXY= -4611.8137 N-N= 3.127224342425D+03 E-N=-1.046128045227D+04 KE= 1.789550798008D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\24-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0,-2.964 135,7.929881,6.648863\F,0,-2.037566,10.789951,2.893234\F,0,2.327125,9. 578267,-0.075649\O,0,1.106913,8.410588,4.411566\N,0,1.141276,11.148657 ,5.065995\N,0,2.166213,10.869294,5.89551\N,0,2.746658,12.497942,4.4394 \N,0,-0.478321,7.35635,6.487919\N,0,3.707286,4.247095,12.059658\C,0,3. 101889,11.703068,5.483603\C,0,1.508042,12.114886,4.201998\C,0,-0.08700 3,10.386182,5.128833\C,0,-0.047952,9.169275,4.169091\C,0,-1.328001,8.2 96901,4.356263\C,0,-1.292903,7.067533,3.438559\C,0,-1.457417,7.850996, 5.789334\C,0,-2.195866,7.247606,8.025629\C,0,-0.874424,7.014056,7.7659 66\C,0,2.936644,4.718737,11.336204\C,0,0.109127,6.433437,8.698339\C,0, -0.140627,6.390709,10.075607\C,0,0.781058,5.827097,10.943559\C,0,1.976 464,5.303347,10.438322\C,0,2.241987,5.350268,9.066017\C,0,1.311271,5.9 12931,8.205227\C,0,0.04613,9.669477,2.732559\C,0,1.161504,9.374752,1.9 49899\C,0,1.245189,9.874591,0.65913\C,0,0.256635,10.669364,0.100961\C, 0,-0.860705,10.970376,0.873281\C,0,-0.943754,10.468668,2.161029\H,0,4. 072739,11.74422,5.95582\H,0,0.845922,12.498887,3.43777\H,0,1.017187,8. 01894,5.297465\H,0,-2.197842,8.91171,4.109476\H,0,-2.752781,7.038145,8 .926541\H,0,-1.053562,6.817847,10.477044\H,0,0.587976,5.796977,12.0098 98\H,0,3.171714,4.944735,8.683194\H,0,1.506397,5.947886,7.139679\H,0,1 .95997,8.766576,2.354903\H,0,0.366799,11.039893,-0.910998\H,0,-1.66693 4,11.587405,0.494321\H,0,-0.928725,11.038044,4.88729\H,0,-0.183381,10. 043585,6.160902\H,0,-0.39869,6.477206,3.64763\H,0,-2.175111,6.444824,3 .6029\H,0,-1.273775,7.373844,2.390219\\Version=ES64L-G16RevA.03\HF=-17 95.319934\RMSD=5.575e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 2 days 7 hours 54 minutes 21.4 seconds. Elapsed time: 0 days 13 hours 59 minutes 51.6 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 24 23:29:43 2024.