Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_n-hexane_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-20820.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= 20822. 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 10-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=n-hex ane) ---------------------------------------------------------------------- 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=142,74=-53/1,2,8,3; 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 -2.93981 8.02666 6.6993 F -2.03114 10.798 2.87948 F 2.33923 9.53154 -0.0809 O 1.1128 8.39546 4.40536 N 1.13936 11.16664 5.04908 N 2.19181 10.89226 5.86366 N 2.72043 12.54535 4.39036 N -0.47303 7.34473 6.49718 N 3.68698 4.17965 12.06319 C 3.10258 11.74938 5.42363 C 1.47973 12.14251 4.1793 C -0.07063 10.38066 5.12695 C -0.04078 9.16487 4.16589 C -1.32652 8.30051 4.37425 C -1.31739 7.07831 3.45618 C -1.44852 7.8709 5.80622 C -2.16981 7.33705 8.06566 C -0.8572 7.03796 7.78534 C 2.91497 4.66967 11.33524 C 0.10889 6.43635 8.70594 C -0.19332 6.26027 10.06539 C 0.7198 5.68236 10.92924 C 1.97164 5.26541 10.44924 C 2.28641 5.44096 9.09367 C 1.3639 6.01926 8.23759 C 0.0497 9.65505 2.72979 C 1.16334 9.3499 1.94573 C 1.25452 9.84053 0.6518 C 0.27012 10.63835 0.08772 C -0.84535 10.94997 0.85779 C -0.93416 10.45813 2.14988 H 4.08309 11.80381 5.87604 H 0.79593 12.52281 3.43157 H 1.00585 7.99943 5.28748 H -2.19303 8.92397 4.13294 H -2.71865 7.1762 8.98233 H -1.15139 6.58921 10.45655 H 0.47742 5.55288 11.9787 H 3.25375 5.12026 8.72161 H 1.60588 6.1493 7.18839 H 1.95646 8.73895 2.35761 H 0.37918 11.00449 -0.9265 H -1.64589 11.57037 0.47108 H -0.92777 11.02237 4.90854 H -0.15139 10.03414 6.15993 H -0.42759 6.47315 3.64414 H -2.20149 6.45872 3.62363 H -1.30825 7.38431 2.4068 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939809 8.026657 6.699295 2 9 0 -2.031145 10.798000 2.879479 3 9 0 2.339232 9.531544 -0.080904 4 8 0 1.112800 8.395459 4.405360 5 7 0 1.139357 11.166638 5.049076 6 7 0 2.191806 10.892256 5.863664 7 7 0 2.720425 12.545350 4.390360 8 7 0 -0.473034 7.344733 6.497175 9 7 0 3.686976 4.179647 12.063185 10 6 0 3.102580 11.749380 5.423625 11 6 0 1.479733 12.142507 4.179301 12 6 0 -0.070630 10.380659 5.126950 13 6 0 -0.040781 9.164870 4.165887 14 6 0 -1.326516 8.300509 4.374251 15 6 0 -1.317393 7.078312 3.456178 16 6 0 -1.448521 7.870898 5.806222 17 6 0 -2.169813 7.337051 8.065665 18 6 0 -0.857197 7.037961 7.785337 19 6 0 2.914967 4.669666 11.335235 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193319 6.260270 10.065391 22 6 0 0.719795 5.682360 10.929235 23 6 0 1.971644 5.265408 10.449239 24 6 0 2.286409 5.440955 9.093668 25 6 0 1.363895 6.019255 8.237591 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349902 1.945732 28 6 0 1.254515 9.840527 0.651796 29 6 0 0.270120 10.638352 0.087717 30 6 0 -0.845346 10.949972 0.857793 31 6 0 -0.934161 10.458125 2.149879 32 1 0 4.083094 11.803814 5.876043 33 1 0 0.795932 12.522814 3.431568 34 1 0 1.005849 7.999428 5.287476 35 1 0 -2.193025 8.923965 4.132941 36 1 0 -2.718645 7.176200 8.982332 37 1 0 -1.151393 6.589214 10.456549 38 1 0 0.477421 5.552882 11.978703 39 1 0 3.253749 5.120265 8.721612 40 1 0 1.605877 6.149304 7.188393 41 1 0 1.956463 8.738950 2.357611 42 1 0 0.379184 11.004490 -0.926503 43 1 0 -1.645887 11.570371 0.471084 44 1 0 -0.927772 11.022365 4.908537 45 1 0 -0.151392 10.034143 6.159935 46 1 0 -0.427591 6.473148 3.644144 47 1 0 -2.201492 6.458723 3.623633 48 1 0 -1.308246 7.384311 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405765 3.859421 5.516333 2.845085 0.000000 6 N 5.936616 5.171804 6.100095 3.086244 1.358855 7 N 7.601843 5.283314 5.405602 4.450425 2.198756 8 N 2.567265 5.238367 7.480782 2.827470 4.393604 9 N 9.353346 12.682270 13.339345 9.112724 10.222824 10 C 7.210857 5.808006 5.983422 4.030493 2.081855 11 C 6.543924 3.977876 5.070031 3.771752 1.350809 12 C 4.030606 3.011465 5.800877 2.421202 1.444955 13 C 4.014729 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441361 3.840653 15 C 3.748253 3.831201 5.648026 2.922612 5.028653 16 C 1.745216 4.180096 7.194656 2.966133 4.258202 17 C 1.713306 6.236499 9.566288 5.029275 5.892041 18 C 2.548388 6.291541 8.849455 4.141006 5.340349 19 C 8.187779 11.555099 12.421657 8.071710 9.212993 20 C 3.981241 7.586264 9.579313 4.831244 6.067136 21 C 4.689769 8.695167 10.957297 6.188775 7.142261 22 C 6.064719 9.926531 11.775481 7.076461 8.051684 23 C 6.768231 10.194761 11.367451 6.860270 8.042324 24 C 6.303351 9.271211 10.045321 5.664511 7.103372 25 C 4.991782 7.941792 9.082115 4.516125 6.059092 26 C 5.229325 2.378792 3.627284 2.350385 2.975123 27 C 6.417409 3.629543 2.350102 2.638804 3.596088 28 C 7.579889 4.083490 1.344965 4.024618 4.594334 29 C 7.799843 3.621497 2.352590 4.937886 5.064557 30 C 6.859715 2.348708 3.610350 4.790105 4.642504 31 C 5.534604 1.360590 4.068175 3.678564 3.634118 32 H 8.016597 6.882948 6.609802 4.754202 3.123372 33 H 6.696957 3.357402 4.864867 4.252498 2.138571 34 H 4.190727 4.780563 5.739756 0.972835 3.178974 35 H 2.819401 2.260394 6.218279 3.358870 4.119910 36 H 2.446313 7.129860 10.642932 6.092228 6.802814 37 H 4.402457 8.712051 11.483888 6.708650 7.445879 38 H 6.757897 10.798150 12.834727 8.114153 8.942715 39 H 7.134216 9.710680 9.888378 5.825855 7.383549 40 H 4.942361 7.307875 8.051089 3.610209 5.474300 41 H 6.582633 4.518080 2.592503 2.241212 3.715550 42 H 8.833799 4.509748 2.593530 5.981137 6.025919 43 H 7.281673 2.558388 4.510286 5.759249 5.373881 44 H 4.028570 2.320528 6.147388 3.364187 2.076918 45 H 3.477956 3.857245 6.738241 2.713301 2.045137 46 H 4.249538 4.675515 5.557434 2.578281 5.143735 47 H 3.530329 4.405917 6.616948 3.917470 5.946228 48 H 4.636827 3.521262 4.909516 3.298203 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481922 6.456258 0.000000 9 N 9.258980 11.392605 7.635700 0.000000 10 C 1.325822 1.359135 5.773945 10.085937 0.000000 11 C 2.215232 1.321418 5.674899 11.420801 2.082432 12 C 2.433741 3.608108 3.355040 10.034117 3.468526 13 C 3.294048 4.370617 2.989088 10.055642 4.259380 14 C 4.616719 5.864867 2.479666 10.061626 5.710761 15 C 5.714598 6.860406 3.167268 10.369500 6.725019 16 C 4.731161 6.421470 1.306078 8.896530 5.991788 17 C 6.042517 8.034219 2.310688 7.762174 7.365266 18 C 5.276821 7.393009 1.378786 6.864361 6.592040 19 C 8.317552 10.502168 6.483931 1.168772 9.225220 20 C 5.680859 7.922387 2.458137 5.400600 6.925608 21 C 6.693178 8.955340 3.739848 4.834962 7.908177 22 C 7.414165 9.688139 4.881545 3.513994 8.532182 23 C 7.262051 9.500960 5.091056 2.593465 8.281166 24 C 6.337078 8.531231 4.240362 3.517175 7.343812 25 C 5.483348 7.696186 2.856615 4.839012 6.616325 26 C 3.992555 4.271312 4.450174 11.415875 4.578544 27 C 4.334374 4.314119 5.235842 11.638864 4.649075 28 C 5.398909 4.841675 6.586491 12.968509 5.461631 29 C 6.092529 5.305975 7.244402 14.028600 6.142404 30 C 5.855456 5.266781 6.703655 13.854243 6.088678 31 C 4.873637 4.767836 5.367013 12.611417 5.355374 32 H 2.099538 2.148022 6.405272 9.826778 1.081227 33 H 3.243806 2.150224 6.149857 12.347930 3.144379 34 H 3.179141 4.940647 2.019676 8.227357 4.298483 35 H 5.108455 6.109229 3.322942 10.953161 6.139403 36 H 6.902731 8.916135 3.353681 7.713817 8.213710 37 H 7.126552 9.341583 4.087496 5.638892 8.369822 38 H 8.297092 10.559764 5.844762 3.492013 9.394525 39 H 6.527746 8.612553 4.877016 3.498365 7.405723 40 H 4.959215 7.069697 2.495737 5.654566 6.059322 41 H 4.121228 4.382281 4.998228 10.861864 4.447102 42 H 7.028838 6.010382 8.320522 15.041674 6.949523 43 H 6.653394 5.947772 7.452877 14.745814 6.863501 44 H 3.265113 3.987146 4.031815 10.922805 4.127663 45 H 2.512909 4.205341 2.729489 9.157322 3.751336 46 H 5.596072 6.880297 2.983540 9.647283 6.592972 47 H 6.631366 7.865123 3.468404 10.540127 7.704817 48 H 6.042018 6.841129 4.174968 11.334372 6.900035 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761721 2.543783 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942600 2.519284 1.499997 2.483565 17 C 7.177424 4.722940 4.804370 3.907165 4.694778 18 C 6.672415 4.342734 4.276762 3.667396 4.353737 19 C 10.445604 8.948298 8.963418 8.923480 9.262504 20 C 7.411471 5.329069 5.298990 4.929402 5.477809 21 C 8.487984 6.432795 6.577546 6.151080 6.753846 22 C 9.374039 7.507682 7.645209 7.349143 7.870540 23 C 9.319259 7.659206 7.663953 7.549515 7.937713 24 C 8.349403 6.759524 6.600483 6.595694 6.888368 25 C 7.346928 5.545791 5.333552 5.231427 5.583262 26 C 3.214580 2.507466 1.520149 2.536340 3.006023 27 C 3.589928 3.564447 2.532434 3.632946 3.687219 28 C 4.218190 4.698378 3.805672 4.784354 4.702032 29 C 4.524014 5.057310 4.347330 5.137035 5.151758 30 C 4.226174 4.376072 3.844138 4.429069 4.686596 31 C 3.575274 3.100748 2.556350 3.123633 3.643682 32 H 3.125881 4.454204 5.186039 6.617583 7.573069 33 H 1.082276 2.866021 3.537669 4.818848 5.840321 34 H 4.314826 2.618174 1.926565 2.522807 3.098316 35 H 4.883678 2.759451 2.165935 1.094425 2.152016 36 H 8.084534 5.669613 5.858661 4.943329 5.701883 37 H 8.784403 6.629308 6.887662 6.320882 7.019399 38 H 10.259555 8.399661 8.622939 8.284403 8.842043 39 H 8.549363 7.186434 6.925849 7.070525 7.242519 40 H 6.707386 4.996458 4.576097 4.598479 4.830941 41 H 3.889733 3.804412 2.727683 3.877759 3.831801 42 H 5.345608 6.102114 5.430747 6.190228 6.123817 43 H 4.883412 5.057068 4.691947 5.101834 5.403452 44 H 2.753649 1.092787 2.188280 2.802313 4.220984 45 H 3.320945 1.092545 2.178095 2.752285 4.172145 46 H 6.005490 4.194613 2.768972 2.163416 1.092384 47 H 6.794526 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.431119 0.000000 18 C 2.227183 1.375136 0.000000 19 C 7.736789 6.607573 5.695596 0.000000 20 C 3.590519 2.532532 1.463822 4.231834 0.000000 21 C 4.723365 3.010796 2.498836 3.715369 1.403726 22 C 5.978006 4.391796 3.769437 2.451360 2.425850 23 C 6.328010 5.208147 4.270908 1.424695 2.807141 24 C 5.537294 4.950746 3.760906 2.452467 2.425431 25 C 4.153290 3.775346 2.485064 3.717878 1.402977 26 C 3.859059 6.226635 5.764567 10.349763 6.788075 27 C 4.890054 7.253622 6.597622 10.636521 7.436466 28 C 6.144424 8.541596 7.949913 11.984606 8.818735 29 C 6.581324 8.972152 8.572457 13.004887 9.589399 30 C 5.859306 8.170730 7.955805 12.781197 9.103667 31 C 4.508565 6.801798 6.592559 11.519236 7.761737 32 H 6.787597 7.990323 7.124973 9.058883 7.253432 33 H 5.684793 7.560598 7.195259 11.341525 8.083073 34 H 2.511882 4.271055 3.261084 7.162921 3.864406 35 H 2.112606 4.240891 4.322204 9.801208 5.692044 36 H 3.490486 1.080448 2.217407 6.599731 2.935770 37 H 4.832860 2.704213 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644457 2.671283 3.409885 39 H 6.178740 5.895713 4.631851 2.673731 3.409170 40 H 3.768770 4.054156 2.685663 4.593402 2.150883 41 H 4.923449 7.181459 6.345885 9.903309 7.001196 42 H 7.647842 10.040248 9.651847 14.032477 10.664188 43 H 6.495287 8.710520 8.640779 13.654702 9.861555 44 H 3.317945 5.009158 4.914920 9.819668 6.043714 45 H 2.547015 3.870418 3.480977 8.060019 4.415202 46 H 2.769582 4.830271 4.201554 8.577769 5.090278 47 H 2.706455 4.528147 4.411624 9.425905 5.582849 48 H 3.436939 5.724276 5.408523 10.243138 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786498 2.425255 1.402664 0.000000 25 C 2.413267 2.788066 2.414339 1.385038 0.000000 26 C 8.086700 9.135770 9.085858 7.953646 6.729194 27 C 8.792906 9.713440 9.468162 8.223998 7.121862 28 C 10.174981 11.099641 10.836784 9.575293 8.494608 29 C 10.905795 11.929064 11.795120 10.591766 9.431482 30 C 10.353661 11.473070 11.499806 10.391669 9.146263 31 C 8.990337 10.130182 10.212120 9.152064 7.876856 32 H 8.158997 8.620831 8.253672 7.353038 6.814109 33 H 9.176365 10.149513 10.163658 9.188777 8.106585 34 H 5.224093 6.105741 5.920424 4.761588 3.571059 35 H 6.803533 8.073545 8.403876 7.536942 6.159316 36 H 2.896414 4.224318 5.272737 5.298494 4.308166 37 H 1.085870 2.132407 3.392031 3.872264 3.402249 38 H 2.147336 1.084847 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156283 1.084903 2.148024 40 H 3.395075 3.872606 3.398260 2.143585 1.084566 41 H 8.377069 9.183944 8.805690 7.507336 6.505539 42 H 11.985705 12.999985 12.840580 11.618703 10.478685 43 H 11.061548 12.232663 12.345147 11.286348 10.009611 44 H 7.057628 8.214556 8.499914 7.681043 6.431598 45 H 5.431065 6.514845 6.756200 5.970514 4.767817 46 H 6.429045 7.417169 7.316029 6.174830 4.951282 47 H 6.750436 7.906230 8.088755 7.148314 5.847540 48 H 7.820526 8.924213 8.940265 7.836609 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409154 1.386830 0.000000 29 C 2.827718 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383845 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394846 1.385384 32 H 5.548368 5.476679 6.256845 7.028641 7.085295 33 H 3.045229 3.522792 3.889999 3.874147 3.433940 34 H 3.193289 3.607747 4.994097 5.877305 5.635133 35 H 2.744658 4.028705 4.984374 5.036868 4.080139 36 H 7.273430 8.325172 9.606376 10.001669 9.151980 37 H 8.399099 9.241936 10.606253 11.221804 10.547322 38 H 10.126857 10.749342 12.136169 12.934470 12.431932 39 H 8.168979 8.256646 9.560321 10.672182 10.612620 40 H 5.881424 6.158341 7.515030 8.506198 8.314530 41 H 2.147907 1.082570 2.148490 3.406450 3.871460 42 H 3.911264 3.406213 2.147567 1.083787 2.164754 43 H 3.412505 3.872571 3.381915 2.164882 1.084115 44 H 2.751718 3.993505 4.927369 4.982240 4.052229 45 H 3.456888 4.467237 5.688028 6.116745 5.425221 46 H 3.344902 3.700185 4.808624 5.521223 5.289634 47 H 4.010404 4.743030 5.675597 6.006735 5.446129 48 H 2.665446 3.191370 3.959894 4.296294 3.915051 31 32 33 34 35 31 C 0.000000 32 H 6.392810 0.000000 33 H 2.983101 4.159069 0.000000 34 H 4.433209 4.928408 4.893821 0.000000 35 H 2.805516 7.121910 4.730486 3.524275 0.000000 36 H 7.787030 8.793605 8.470508 5.310510 5.181462 37 H 9.166048 8.693270 9.399470 5.775960 6.820856 38 H 11.075186 9.450793 11.033355 7.144042 8.947148 39 H 9.445582 7.311286 9.424604 5.013574 8.074118 40 H 7.099602 6.311288 7.442538 2.719647 5.609473 41 H 3.369632 5.127896 4.100956 3.167755 4.517109 42 H 3.389324 7.786687 4.633764 6.930847 6.045066 43 H 2.135883 7.879676 3.953997 6.555987 4.551046 44 H 2.815777 5.162897 2.721018 3.608411 2.570155 45 H 4.107680 4.598174 3.812465 2.498091 3.083742 46 H 4.285963 7.331006 6.175812 2.661733 3.059769 47 H 4.446717 8.552156 6.767174 3.928000 2.517317 48 H 3.107133 7.786799 5.646409 3.745895 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230280 0.000000 38 H 4.672070 2.458449 0.000000 39 H 6.321735 4.957126 4.301604 0.000000 40 H 4.793143 4.298477 4.957439 2.474907 0.000000 41 H 8.257466 8.937166 10.242266 7.434941 5.492325 42 H 11.065142 12.304926 14.009783 11.660761 9.535677 43 H 9.638511 11.169868 13.158416 11.562072 9.224108 44 H 5.881838 7.105158 9.048594 8.176762 5.946751 45 H 4.767027 5.597181 7.371239 6.504104 4.386080 46 H 5.851450 6.851731 8.433908 6.415858 4.098972 47 H 5.431195 6.914367 8.820676 7.585546 5.224874 48 H 6.728315 8.090446 9.907783 8.112621 5.734199 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955084 2.524754 0.000000 44 H 4.476608 5.979644 4.528464 0.000000 45 H 4.536325 7.172216 6.079189 1.773512 0.000000 46 H 3.531677 6.486506 6.126519 4.748078 4.368773 47 H 4.908242 6.930197 6.031269 4.909192 4.839356 48 H 3.534939 5.202306 4.624292 4.431581 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718538 0.0647782 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 3123.9163460151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.26D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.73D-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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3658 3558. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3624 719. Error on total polarization charges = 0.00807 SCF Done: E(RM06L) = -1795.65163465 A.U. after 19 cycles NFock= 19 Conv=0.17D-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 0.12512742D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3658 3558. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3624 719. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 3 New state 3 was old state 5 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 1 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 11 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 3 was old state 4 New state 4 was old state 3 New state 6 was old state 7 New state 7 was old state 6 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 110 NMult 100 NNew 10 Iteration 6 Dimension 120 NMult 110 NNew 10 Iteration 7 Dimension 130 NMult 120 NNew 10 Iteration 8 Dimension 139 NMult 130 NNew 9 Iteration 9 Dimension 148 NMult 139 NNew 9 Iteration 10 Dimension 156 NMult 148 NNew 8 Iteration 11 Dimension 162 NMult 156 NNew 6 Iteration 12 Dimension 164 NMult 162 NNew 2 Iteration 13 Dimension 167 NMult 164 NNew 3 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3637 0.1765 -0.2130 0.2088 0.0183 2 -0.5720 0.3479 -0.4922 0.6905 0.0647 3 -1.5347 1.0172 -1.4569 5.5124 0.5354 4 0.2899 -0.2070 0.2800 0.2053 0.0208 5 -0.3301 -0.1803 0.5317 0.4242 0.0440 6 0.4953 -0.4857 0.8170 1.1487 0.1201 7 -0.0886 0.0099 -0.1835 0.0416 0.0044 8 -0.0593 -0.0747 0.1598 0.0347 0.0038 9 -0.0132 -0.0378 -0.0265 0.0023 0.0003 10 -0.1119 -0.0841 0.0195 0.0200 0.0022 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0455 -0.0222 0.0267 0.0033 0.0166 2 0.0765 -0.0466 0.0659 0.0124 0.0587 3 0.2131 -0.1412 0.2024 0.1063 0.4863 4 -0.0419 0.0300 -0.0406 0.0043 0.0189 5 0.0494 0.0264 -0.0791 0.0094 0.0403 6 -0.0740 0.0725 -0.1223 0.0257 0.1093 7 0.0132 -0.0016 0.0281 0.0010 0.0040 8 0.0090 0.0116 -0.0249 0.0008 0.0034 9 0.0021 0.0058 0.0041 0.0001 0.0002 10 0.0179 0.0137 -0.0031 0.0005 0.0021 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.7076 0.7198 -0.5492 2 1.5709 1.2254 -0.9216 3 4.7328 3.4654 -2.5535 4 -0.9627 -0.6670 0.4995 5 -1.5636 0.0614 -0.8524 6 -2.6631 -1.3956 0.8435 7 0.5675 0.4868 -0.0585 8 -0.4872 0.1694 -0.1278 9 -0.0792 -0.0333 -0.1011 10 -0.1995 0.0430 -0.3320 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0276 -0.5134 1.0063 0.5454 0.7886 -0.1065 2 0.0015 -1.1451 2.1448 0.8862 1.3500 0.0358 3 0.0534 -3.5112 6.5470 2.3886 3.8491 0.1585 4 -0.0171 0.7622 -1.3276 -0.4580 -0.7716 -0.0124 5 -0.2647 0.9762 -1.2553 0.7517 0.7949 -1.1424 6 -0.1471 1.9181 -3.4348 -0.7395 -1.4033 -0.5507 7 0.0865 0.1429 1.0169 0.0833 0.3427 0.1337 8 -0.0577 0.4178 0.0427 0.1158 0.1225 -0.5181 9 -0.0609 0.1696 0.1493 0.0349 0.0249 0.1439 10 -0.0249 0.5215 -0.0385 0.3875 0.2015 0.0987 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 3.8234 -4.9089 9.7419 2.8855 88.60 2 8.7505 9.5219 -6.6126 3.8866 89.46 3 50.4850 102.4981 -140.7476 4.0785 89.93 4 3.3761 4.6613 -7.7278 0.1032 90.00 5 -25.9881 -15.1631 4.2091 -12.3140 92.69 6 -27.4336 99.8831 -105.0673 -10.8726 90.83 7 1.0368 11.6852 9.8065 7.5095 77.35 8 1.8300 -6.5308 7.9347 1.0780 87.22 9 -1.2892 -0.8984 -1.0864 -1.0913 142.00 10 -4.9492 0.9291 -4.2078 -2.7426 102.68 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) 1 181.9923 -89.8595 -82.7330 3.1333 2 635.4432 -301.4724 -320.7519 4.4063 3 5136.2613 -2492.7549 -2630.8525 4.2180 4 197.3449 -97.6592 -98.9242 0.2538 5 -364.9826 7.8243 320.5393 -12.2063 6 932.7651 -479.2968 -487.3317 -11.2878 7 35.5628 -3.4058 -7.5962 8.1869 8 -20.4427 8.9547 14.4466 0.9862 9 -0.7392 -0.8903 -1.8977 -1.1757 10 -15.7847 2.5586 4.5806 -2.8818 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0166 -0.0039 -0.0057 0.0262 0.0174 2 -0.0438 -0.0162 -0.0324 0.0924 0.0616 3 -0.3270 -0.1436 -0.2948 0.7654 0.5103 4 -0.0122 -0.0062 -0.0114 0.0297 0.0198 5 -0.0163 -0.0048 -0.0421 0.0631 0.0421 6 -0.0367 -0.0352 -0.1000 0.1719 0.1146 7 -0.0012 0.0000 -0.0052 0.0063 0.0042 8 -0.0005 -0.0009 -0.0040 0.0054 0.0036 9 0.0000 -0.0002 -0.0001 0.0004 0.0002 10 -0.0020 -0.0012 -0.0001 0.0032 0.0021 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.5824 eV 346.09 nm f=0.0183 =0.000 112 -> 114 0.62178 113 -> 114 0.33393 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.51998408 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 3.8223 eV 324.37 nm f=0.0647 =0.000 111 -> 114 0.63679 112 -> 114 -0.16706 113 -> 114 0.25080 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 3.9646 eV 312.73 nm f=0.5354 =0.000 109 -> 114 0.14401 110 -> 114 0.10221 111 -> 114 -0.30159 112 -> 114 -0.27872 113 -> 114 0.52816 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.1341 eV 299.90 nm f=0.0208 =0.000 110 -> 114 0.69654 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2291 eV 293.17 nm f=0.0440 =0.000 108 -> 114 0.16205 109 -> 114 -0.18371 112 -> 115 0.15869 113 -> 114 0.11077 113 -> 115 0.60900 113 -> 117 -0.11627 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.2680 eV 290.50 nm f=0.1201 =0.000 109 -> 114 0.65326 112 -> 115 0.13377 113 -> 114 -0.10263 113 -> 115 0.15193 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.3580 eV 284.50 nm f=0.0044 =0.000 108 -> 114 -0.14257 112 -> 115 0.64479 113 -> 115 -0.11948 113 -> 116 -0.15279 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4352 eV 279.55 nm f=0.0038 =0.000 108 -> 114 -0.27507 113 -> 116 0.63258 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5204 eV 274.28 nm f=0.0003 =0.000 107 -> 114 0.69555 108 -> 114 -0.10575 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.5541 eV 272.25 nm f=0.0022 =0.000 111 -> 115 0.68499 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59292 -24.53927 -24.52740 -18.98148 -14.26817 Alpha occ. eigenvalues -- -14.20329 -14.20266 -14.17856 -14.17178 -10.15518 Alpha occ. eigenvalues -- -10.15106 -10.15076 -10.14241 -10.11857 -10.11776 Alpha occ. eigenvalues -- -10.11384 -10.10781 -10.10420 -10.09761 -10.09717 Alpha occ. eigenvalues -- -10.09643 -10.09618 -10.09223 -10.08749 -10.08626 Alpha occ. eigenvalues -- -10.08316 -10.08244 -10.08031 -10.07838 -10.07558 Alpha occ. eigenvalues -- -10.06089 -7.94994 -5.86097 -5.85691 -5.85340 Alpha occ. eigenvalues -- -1.22705 -1.21831 -1.04879 -1.02431 -0.95903 Alpha occ. eigenvalues -- -0.87990 -0.87725 -0.85684 -0.85350 -0.81884 Alpha occ. eigenvalues -- -0.80369 -0.79162 -0.77890 -0.75724 -0.74524 Alpha occ. eigenvalues -- -0.73742 -0.71699 -0.70989 -0.65228 -0.64147 Alpha occ. eigenvalues -- -0.62422 -0.61190 -0.60570 -0.59298 -0.58408 Alpha occ. eigenvalues -- -0.57037 -0.56795 -0.54050 -0.53653 -0.52352 Alpha occ. eigenvalues -- -0.51550 -0.51188 -0.50069 -0.49076 -0.47687 Alpha occ. eigenvalues -- -0.46748 -0.45851 -0.45368 -0.44862 -0.43856 Alpha occ. eigenvalues -- -0.43813 -0.43474 -0.42708 -0.42066 -0.41639 Alpha occ. eigenvalues -- -0.41439 -0.41226 -0.40725 -0.40571 -0.40147 Alpha occ. eigenvalues -- -0.38886 -0.38799 -0.38340 -0.37793 -0.36508 Alpha occ. eigenvalues -- -0.36212 -0.36063 -0.35668 -0.34932 -0.34336 Alpha occ. eigenvalues -- -0.33949 -0.33355 -0.33310 -0.32755 -0.32332 Alpha occ. eigenvalues -- -0.31153 -0.30708 -0.29315 -0.28152 -0.27630 Alpha occ. eigenvalues -- -0.27188 -0.26786 -0.26372 -0.25749 -0.25347 Alpha occ. eigenvalues -- -0.24293 -0.23461 -0.22555 Alpha virt. eigenvalues -- -0.10173 -0.07565 -0.06286 -0.05676 -0.04395 Alpha virt. eigenvalues -- -0.03432 -0.03156 -0.01573 -0.01414 -0.00742 Alpha virt. eigenvalues -- -0.00411 -0.00187 0.00028 0.00288 0.00857 Alpha virt. eigenvalues -- 0.01136 0.01357 0.01772 0.01991 0.02092 Alpha virt. eigenvalues -- 0.02329 0.02685 0.03492 0.03745 0.03892 Alpha virt. eigenvalues -- 0.04290 0.04570 0.04841 0.05039 0.05474 Alpha virt. eigenvalues -- 0.05597 0.05837 0.06353 0.06447 0.06746 Alpha virt. eigenvalues -- 0.07010 0.07204 0.07468 0.07556 0.07960 Alpha virt. eigenvalues -- 0.08325 0.08426 0.08990 0.09108 0.09204 Alpha virt. eigenvalues -- 0.09659 0.09728 0.09861 0.10057 0.10172 Alpha virt. eigenvalues -- 0.10555 0.10681 0.10897 0.11279 0.11461 Alpha virt. eigenvalues -- 0.11597 0.11830 0.12007 0.12049 0.12228 Alpha virt. eigenvalues -- 0.12282 0.12635 0.12693 0.12893 0.13142 Alpha virt. eigenvalues -- 0.13160 0.13323 0.13704 0.13752 0.13857 Alpha virt. eigenvalues -- 0.14026 0.14205 0.14666 0.14788 0.14931 Alpha virt. eigenvalues -- 0.15022 0.15212 0.15593 0.15760 0.16009 Alpha virt. eigenvalues -- 0.16175 0.16435 0.16702 0.16837 0.16949 Alpha virt. eigenvalues -- 0.17087 0.17416 0.17682 0.17775 0.17966 Alpha virt. eigenvalues -- 0.18303 0.18533 0.18803 0.19065 0.19230 Alpha virt. eigenvalues -- 0.19423 0.19476 0.19694 0.20007 0.20253 Alpha virt. eigenvalues -- 0.20486 0.20752 0.20844 0.21354 0.21442 Alpha virt. eigenvalues -- 0.21763 0.21832 0.22156 0.22398 0.22424 Alpha virt. eigenvalues -- 0.22738 0.23118 0.23392 0.23500 0.23675 Alpha virt. eigenvalues -- 0.23766 0.23990 0.24112 0.24417 0.24793 Alpha virt. eigenvalues -- 0.25061 0.25121 0.25290 0.25614 0.25805 Alpha virt. eigenvalues -- 0.25894 0.26093 0.26283 0.26611 0.26674 Alpha virt. eigenvalues -- 0.26975 0.27142 0.27292 0.27399 0.27538 Alpha virt. eigenvalues -- 0.27765 0.28150 0.28312 0.28574 0.28772 Alpha virt. eigenvalues -- 0.29049 0.29078 0.29525 0.29677 0.29739 Alpha virt. eigenvalues -- 0.30159 0.30346 0.30492 0.30750 0.31312 Alpha virt. eigenvalues -- 0.31473 0.31598 0.31881 0.32047 0.32196 Alpha virt. eigenvalues -- 0.32717 0.33067 0.33465 0.33776 0.34067 Alpha virt. eigenvalues -- 0.34262 0.34523 0.34763 0.35169 0.35323 Alpha virt. eigenvalues -- 0.35713 0.36045 0.36422 0.36724 0.36898 Alpha virt. eigenvalues -- 0.37336 0.37700 0.37789 0.38081 0.38406 Alpha virt. eigenvalues -- 0.38700 0.39022 0.39445 0.39716 0.39774 Alpha virt. eigenvalues -- 0.40100 0.40321 0.40810 0.40895 0.41567 Alpha virt. eigenvalues -- 0.42034 0.42330 0.42581 0.42657 0.42959 Alpha virt. eigenvalues -- 0.43212 0.43441 0.43935 0.44083 0.44633 Alpha virt. eigenvalues -- 0.45008 0.45055 0.45178 0.45514 0.45857 Alpha virt. eigenvalues -- 0.46610 0.46747 0.47120 0.47559 0.47654 Alpha virt. eigenvalues -- 0.48008 0.48197 0.48290 0.48715 0.49236 Alpha virt. eigenvalues -- 0.49405 0.49562 0.50048 0.50278 0.50955 Alpha virt. eigenvalues -- 0.51122 0.51495 0.51570 0.52026 0.52674 Alpha virt. eigenvalues -- 0.52809 0.53312 0.53808 0.53926 0.54235 Alpha virt. eigenvalues -- 0.54453 0.54627 0.55775 0.55796 0.55920 Alpha virt. eigenvalues -- 0.56478 0.56742 0.57170 0.57298 0.57972 Alpha virt. eigenvalues -- 0.58132 0.58471 0.58806 0.59355 0.59498 Alpha virt. eigenvalues -- 0.60063 0.60298 0.60440 0.60871 0.61483 Alpha virt. eigenvalues -- 0.61512 0.61632 0.62282 0.62353 0.62782 Alpha virt. eigenvalues -- 0.63284 0.63405 0.63718 0.64041 0.64191 Alpha virt. eigenvalues -- 0.64497 0.65022 0.65084 0.65391 0.66000 Alpha virt. eigenvalues -- 0.66327 0.66716 0.67541 0.67594 0.67828 Alpha virt. eigenvalues -- 0.68046 0.68501 0.68710 0.69171 0.69933 Alpha virt. eigenvalues -- 0.70429 0.70467 0.70676 0.71143 0.71520 Alpha virt. eigenvalues -- 0.71535 0.72241 0.72454 0.72664 0.72940 Alpha virt. eigenvalues -- 0.73183 0.73319 0.73914 0.74471 0.74742 Alpha virt. eigenvalues -- 0.75019 0.75067 0.75754 0.75830 0.75982 Alpha virt. eigenvalues -- 0.76654 0.76835 0.76858 0.77333 0.78046 Alpha virt. eigenvalues -- 0.78158 0.78458 0.79005 0.79346 0.79554 Alpha virt. eigenvalues -- 0.79854 0.80392 0.80908 0.80956 0.81124 Alpha virt. eigenvalues -- 0.81325 0.81920 0.82174 0.82588 0.82683 Alpha virt. eigenvalues -- 0.83365 0.83848 0.84110 0.84524 0.84800 Alpha virt. eigenvalues -- 0.85289 0.85411 0.86216 0.86317 0.86616 Alpha virt. eigenvalues -- 0.86877 0.87189 0.87550 0.87666 0.88127 Alpha virt. eigenvalues -- 0.88304 0.88381 0.88510 0.89036 0.89386 Alpha virt. eigenvalues -- 0.89983 0.90168 0.90908 0.91197 0.91422 Alpha virt. eigenvalues -- 0.91682 0.91723 0.92375 0.92718 0.93017 Alpha virt. eigenvalues -- 0.93359 0.93806 0.94060 0.94431 0.94673 Alpha virt. eigenvalues -- 0.94967 0.95534 0.95885 0.96227 0.96508 Alpha virt. eigenvalues -- 0.96795 0.96998 0.97848 0.97966 0.98553 Alpha virt. eigenvalues -- 0.98868 0.99334 0.99601 1.00201 1.00461 Alpha virt. eigenvalues -- 1.00932 1.01229 1.01353 1.01869 1.02402 Alpha virt. eigenvalues -- 1.02806 1.03365 1.04122 1.04421 1.04890 Alpha virt. eigenvalues -- 1.05117 1.05553 1.05977 1.06170 1.07022 Alpha virt. eigenvalues -- 1.07581 1.08493 1.08822 1.09033 1.09644 Alpha virt. eigenvalues -- 1.10034 1.10555 1.10843 1.11312 1.11755 Alpha virt. eigenvalues -- 1.12649 1.13127 1.13943 1.14457 1.15119 Alpha virt. eigenvalues -- 1.15351 1.15957 1.16420 1.16891 1.17201 Alpha virt. eigenvalues -- 1.17591 1.18249 1.18768 1.19555 1.19771 Alpha virt. eigenvalues -- 1.20135 1.20562 1.21291 1.21834 1.22142 Alpha virt. eigenvalues -- 1.22536 1.23782 1.24060 1.24544 1.24925 Alpha virt. eigenvalues -- 1.25745 1.26275 1.26962 1.27420 1.27967 Alpha virt. eigenvalues -- 1.28560 1.28816 1.29643 1.30556 1.30704 Alpha virt. eigenvalues -- 1.31490 1.32187 1.32979 1.33575 1.34028 Alpha virt. eigenvalues -- 1.34471 1.34904 1.35645 1.35700 1.36311 Alpha virt. eigenvalues -- 1.37280 1.38626 1.39136 1.39731 1.39786 Alpha virt. eigenvalues -- 1.40055 1.41240 1.41443 1.42112 1.42471 Alpha virt. eigenvalues -- 1.43009 1.43309 1.44311 1.44420 1.45006 Alpha virt. eigenvalues -- 1.45360 1.45950 1.46741 1.47159 1.47424 Alpha virt. eigenvalues -- 1.48051 1.48819 1.49392 1.49964 1.49992 Alpha virt. eigenvalues -- 1.50304 1.51454 1.52174 1.52360 1.53299 Alpha virt. eigenvalues -- 1.53514 1.53813 1.54780 1.57055 1.57437 Alpha virt. eigenvalues -- 1.57653 1.58179 1.58807 1.59070 1.59917 Alpha virt. eigenvalues -- 1.60113 1.61368 1.62777 1.63864 1.64290 Alpha virt. eigenvalues -- 1.65267 1.65331 1.67485 1.67719 1.68709 Alpha virt. eigenvalues -- 1.68963 1.69184 1.69868 1.71700 1.72385 Alpha virt. eigenvalues -- 1.73102 1.73955 1.74095 1.75348 1.75639 Alpha virt. eigenvalues -- 1.77524 1.78526 1.79526 1.80288 1.80795 Alpha virt. eigenvalues -- 1.81381 1.81708 1.82540 1.83428 1.84396 Alpha virt. eigenvalues -- 1.85596 1.86237 1.86684 1.87646 1.88259 Alpha virt. eigenvalues -- 1.89649 1.90138 1.90825 1.90944 1.91981 Alpha virt. eigenvalues -- 1.92665 1.92880 1.95054 1.95655 1.97270 Alpha virt. eigenvalues -- 1.97547 1.99560 2.00658 2.01298 2.02190 Alpha virt. eigenvalues -- 2.02640 2.03941 2.04305 2.05434 2.07516 Alpha virt. eigenvalues -- 2.07786 2.08571 2.08736 2.09310 2.10085 Alpha virt. eigenvalues -- 2.10517 2.11542 2.12392 2.12962 2.13619 Alpha virt. eigenvalues -- 2.14633 2.15063 2.16585 2.18329 2.19005 Alpha virt. eigenvalues -- 2.19606 2.20288 2.21510 2.22309 2.23323 Alpha virt. eigenvalues -- 2.24254 2.25993 2.28172 2.29013 2.29785 Alpha virt. eigenvalues -- 2.31308 2.31963 2.32873 2.34925 2.35403 Alpha virt. eigenvalues -- 2.36731 2.38667 2.39867 2.40062 2.41143 Alpha virt. eigenvalues -- 2.41930 2.42545 2.43386 2.44436 2.46633 Alpha virt. eigenvalues -- 2.47437 2.49638 2.49767 2.51359 2.51491 Alpha virt. eigenvalues -- 2.52297 2.53390 2.53649 2.55161 2.57270 Alpha virt. eigenvalues -- 2.57646 2.58138 2.58464 2.59103 2.59986 Alpha virt. eigenvalues -- 2.62061 2.63205 2.64570 2.65857 2.66742 Alpha virt. eigenvalues -- 2.68402 2.68945 2.69352 2.71423 2.72494 Alpha virt. eigenvalues -- 2.73494 2.75871 2.77632 2.78712 2.80161 Alpha virt. eigenvalues -- 2.81252 2.81446 2.82596 2.83388 2.85770 Alpha virt. eigenvalues -- 2.86776 2.87395 2.88209 2.88860 2.90707 Alpha virt. eigenvalues -- 2.91793 2.92576 2.92842 2.94118 2.94294 Alpha virt. eigenvalues -- 2.94926 2.95175 2.96108 2.96955 2.97439 Alpha virt. eigenvalues -- 2.97630 2.99716 2.99950 3.01075 3.01635 Alpha virt. eigenvalues -- 3.02529 3.02874 3.03652 3.04828 3.07322 Alpha virt. eigenvalues -- 3.07609 3.08272 3.08755 3.10565 3.11181 Alpha virt. eigenvalues -- 3.12304 3.12461 3.13999 3.14313 3.15211 Alpha virt. eigenvalues -- 3.16116 3.17169 3.17591 3.18473 3.19424 Alpha virt. eigenvalues -- 3.20174 3.21483 3.22790 3.23813 3.24701 Alpha virt. eigenvalues -- 3.25356 3.26862 3.27552 3.28635 3.29202 Alpha virt. eigenvalues -- 3.30404 3.32186 3.32661 3.33834 3.34168 Alpha virt. eigenvalues -- 3.34753 3.35937 3.36582 3.37930 3.38397 Alpha virt. eigenvalues -- 3.38768 3.39558 3.40266 3.41265 3.42490 Alpha virt. eigenvalues -- 3.42696 3.43842 3.44271 3.44409 3.45762 Alpha virt. eigenvalues -- 3.46305 3.46700 3.46886 3.47279 3.47621 Alpha virt. eigenvalues -- 3.48532 3.48873 3.49573 3.50141 3.51031 Alpha virt. eigenvalues -- 3.51823 3.52174 3.52675 3.53265 3.53347 Alpha virt. eigenvalues -- 3.53727 3.54992 3.55271 3.56140 3.57257 Alpha virt. eigenvalues -- 3.57627 3.58773 3.59102 3.59860 3.60406 Alpha virt. eigenvalues -- 3.61171 3.62026 3.62174 3.62888 3.63444 Alpha virt. eigenvalues -- 3.63643 3.63940 3.64438 3.65227 3.65511 Alpha virt. eigenvalues -- 3.65821 3.67422 3.67589 3.68458 3.69034 Alpha virt. eigenvalues -- 3.69321 3.69971 3.70533 3.71585 3.71873 Alpha virt. eigenvalues -- 3.72231 3.73206 3.73492 3.73829 3.75107 Alpha virt. eigenvalues -- 3.75499 3.76316 3.76604 3.76909 3.77561 Alpha virt. eigenvalues -- 3.78418 3.79674 3.80768 3.81269 3.81914 Alpha virt. eigenvalues -- 3.82301 3.82744 3.83054 3.84482 3.84976 Alpha virt. eigenvalues -- 3.85395 3.86162 3.87404 3.88064 3.88869 Alpha virt. eigenvalues -- 3.89618 3.91401 3.92018 3.92847 3.93145 Alpha virt. eigenvalues -- 3.94323 3.94799 3.96308 3.97087 3.97599 Alpha virt. eigenvalues -- 3.98472 3.99270 4.00934 4.01493 4.03749 Alpha virt. eigenvalues -- 4.04297 4.06810 4.07621 4.08829 4.09944 Alpha virt. eigenvalues -- 4.10721 4.11782 4.12908 4.13779 4.14453 Alpha virt. eigenvalues -- 4.15661 4.15767 4.16354 4.16808 4.18853 Alpha virt. eigenvalues -- 4.19345 4.20367 4.22663 4.23508 4.24120 Alpha virt. eigenvalues -- 4.25712 4.26337 4.27058 4.28123 4.29687 Alpha virt. eigenvalues -- 4.31115 4.32835 4.37171 4.39370 4.41256 Alpha virt. eigenvalues -- 4.44837 4.47323 4.48616 4.53094 4.58860 Alpha virt. eigenvalues -- 4.60274 4.60842 4.63187 4.66524 4.67573 Alpha virt. eigenvalues -- 4.71125 4.77571 4.78674 4.83195 4.89223 Alpha virt. eigenvalues -- 4.90704 4.90787 4.90938 4.92408 4.95702 Alpha virt. eigenvalues -- 4.98493 5.05775 5.08476 5.12094 5.12480 Alpha virt. eigenvalues -- 5.14708 5.16217 5.17339 5.19660 5.20017 Alpha virt. eigenvalues -- 5.20731 5.22885 5.25407 5.27664 5.28001 Alpha virt. eigenvalues -- 5.31367 5.32828 5.36940 5.38099 5.39238 Alpha virt. eigenvalues -- 5.41476 5.43423 5.47447 5.52116 5.58456 Alpha virt. eigenvalues -- 5.63868 5.64959 5.70899 5.73409 5.78831 Alpha virt. eigenvalues -- 5.83137 5.87548 6.05243 6.06924 6.48173 Alpha virt. eigenvalues -- 6.55326 6.62577 6.73995 6.91071 6.96436 Alpha virt. eigenvalues -- 7.14533 7.29008 7.32835 7.43778 7.67693 Alpha virt. eigenvalues -- 8.18234 8.25195 8.26424 8.27305 8.27522 Alpha virt. eigenvalues -- 8.30494 8.33972 8.35998 8.37058 8.41880 Alpha virt. eigenvalues -- 8.44653 8.45067 8.46282 8.47377 8.48397 Alpha virt. eigenvalues -- 8.51560 8.52448 8.52825 8.53833 8.56612 Alpha virt. eigenvalues -- 8.57229 8.58084 8.58722 8.61203 8.63459 Alpha virt. eigenvalues -- 8.65232 8.65762 8.66882 8.68038 8.68700 Alpha virt. eigenvalues -- 8.69224 8.70614 8.71056 8.71949 8.72167 Alpha virt. eigenvalues -- 8.73221 8.75136 8.79174 8.80490 8.81720 Alpha virt. eigenvalues -- 8.83233 8.85158 8.87122 8.88227 8.89331 Alpha virt. eigenvalues -- 8.89704 8.90744 8.92444 8.94192 8.95141 Alpha virt. eigenvalues -- 8.97902 9.22180 9.24676 9.31811 9.35959 Alpha virt. eigenvalues -- 9.38335 9.43192 9.46388 9.69890 9.78198 Alpha virt. eigenvalues -- 9.97159 10.01835 17.50119 17.90660 18.01471 Alpha virt. eigenvalues -- 23.83068 23.86553 24.00039 24.04322 24.11249 Alpha virt. eigenvalues -- 24.13341 24.15235 24.15891 24.16621 24.18934 Alpha virt. eigenvalues -- 24.19709 24.20325 24.22030 24.23517 24.27133 Alpha virt. eigenvalues -- 24.30579 24.31082 24.33248 24.33770 24.38489 Alpha virt. eigenvalues -- 24.39061 24.42076 35.81676 35.82454 35.92900 Alpha virt. eigenvalues -- 35.95237 36.06544 50.45304 67.22532 67.26120 Alpha virt. eigenvalues -- 190.03875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 21.017793 -0.011672 0.000004 0.022343 -0.035638 0.003330 2 F -0.011672 9.340509 0.000150 -0.002941 0.004314 -0.000899 3 F 0.000004 0.000150 9.337995 0.002577 0.000877 0.000070 4 O 0.022343 -0.002941 0.002577 8.611684 0.055881 -0.051028 5 N -0.035638 0.004314 0.000877 0.055881 6.543669 -0.030074 6 N 0.003330 -0.000899 0.000070 -0.051028 -0.030074 7.165028 7 N 0.000333 -0.000520 0.001193 -0.004351 0.010367 -0.014434 8 N -0.264049 0.000597 -0.000017 0.061016 -0.001828 0.003602 9 N 0.000071 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.005841 -0.002013 0.001304 0.007049 0.044170 0.343140 11 C -0.012353 -0.003246 -0.014008 -0.046604 0.331154 -0.113031 12 C 0.303612 -0.118522 -0.000856 0.093059 -0.691932 -0.199307 13 C 0.167552 -0.144688 -0.036910 0.004017 -0.032235 0.053908 14 C 0.599227 -0.059700 0.004175 -0.031022 -0.059585 -0.003956 15 C -0.194268 -0.015827 -0.002758 0.069103 0.016077 -0.002657 16 C -3.278630 0.020045 0.000204 0.047145 0.014313 -0.001231 17 C -4.880413 -0.000951 -0.000002 -0.026617 0.032731 0.005354 18 C 4.335079 0.003325 0.000025 -0.018678 -0.035294 -0.004059 19 C -0.026808 0.000000 0.000000 0.000188 0.000017 -0.000022 20 C 0.494260 -0.000051 -0.000001 0.006066 -0.003525 0.000225 21 C -0.403106 -0.000009 0.000000 -0.000764 -0.000290 0.001329 22 C -0.021516 -0.000002 0.000000 0.000951 -0.000841 0.000800 23 C -0.069310 0.000000 0.000000 0.000367 -0.000643 -0.000281 24 C -0.096320 0.000006 0.000001 -0.009824 0.002901 0.000615 25 C 0.465115 0.000093 -0.000001 0.008307 -0.008102 0.002059 26 C -0.138834 0.015951 -0.087372 -0.153633 0.139881 0.116330 27 C 0.065501 0.048015 -0.060468 -0.057453 0.108321 0.015559 28 C 0.025174 -0.005930 0.357479 0.087619 0.025117 -0.011224 29 C -0.009146 0.104056 -0.185557 0.039006 0.019754 0.014894 30 C -0.025268 0.053898 0.043874 -0.033179 0.041931 -0.023350 31 C -0.176373 0.104944 0.006103 -0.072081 0.157267 -0.026098 32 H 0.000438 -0.000036 -0.000023 0.001112 0.013713 -0.013348 33 H 0.002001 0.002764 -0.001895 0.001173 -0.037554 0.007900 34 H 0.037539 -0.001893 0.000271 0.062543 -0.042215 0.039811 35 H -0.265913 0.020914 0.000163 -0.029024 -0.006203 -0.009926 36 H -0.276349 -0.000031 0.000000 -0.000719 -0.000631 0.000293 37 H 0.014134 0.000003 0.000000 0.000025 0.000233 -0.000139 38 H 0.001070 0.000000 0.000000 0.000014 0.000000 0.000028 39 H 0.000440 0.000000 0.000000 -0.000149 0.000142 0.000163 40 H 0.003287 0.000062 -0.000008 0.000176 -0.000365 0.000186 41 H -0.003495 -0.000053 -0.019928 -0.004993 0.000874 -0.004389 42 H -0.000048 -0.000305 -0.017537 -0.000287 -0.000228 -0.000098 43 H 0.001587 -0.031679 -0.000511 -0.000360 -0.001611 -0.000157 44 H -0.035110 0.006967 -0.000031 -0.001638 0.087801 0.005440 45 H -0.127414 -0.001863 0.000000 0.000203 -0.069921 0.022541 46 H -0.030571 -0.001202 0.000511 -0.013185 -0.000207 0.001413 47 H 0.042477 -0.000129 -0.000171 0.002105 -0.000346 -0.000068 48 H 0.001284 0.003133 -0.001296 0.006043 0.002855 -0.001873 7 8 9 10 11 12 1 S 0.000333 -0.264049 0.000071 0.005841 -0.012353 0.303612 2 F -0.000520 0.000597 0.000000 -0.002013 -0.003246 -0.118522 3 F 0.001193 -0.000017 0.000000 0.001304 -0.014008 -0.000856 4 O -0.004351 0.061016 0.000000 0.007049 -0.046604 0.093059 5 N 0.010367 -0.001828 0.000000 0.044170 0.331154 -0.691932 6 N -0.014434 0.003602 0.000000 0.343140 -0.113031 -0.199307 7 N 6.754901 -0.000073 0.000000 0.376770 0.260290 0.055764 8 N -0.000073 7.479132 0.000005 0.000438 0.003032 0.231401 9 N 0.000000 0.000005 6.404033 0.000000 0.000000 -0.000001 10 C 0.376770 0.000438 0.000000 5.287264 -0.486439 0.097055 11 C 0.260290 0.003032 0.000000 -0.486439 6.722546 -1.612063 12 C 0.055764 0.231401 -0.000001 0.097055 -1.612063 15.076310 13 C 0.020929 0.074623 -0.000007 -0.116626 0.487169 -2.321467 14 C 0.014765 -0.454189 0.000032 -0.038296 -0.147414 0.277008 15 C 0.001258 0.088465 0.000001 0.004738 -0.012790 -0.262367 16 C 0.006902 0.280523 -0.000201 -0.016059 -0.027797 -0.265339 17 C -0.000487 0.142881 0.000378 0.002220 0.007982 -0.209919 18 C 0.001090 -0.298290 -0.003002 -0.002000 -0.010203 -0.153612 19 C -0.000002 0.002099 -0.085750 -0.000105 0.000070 0.000671 20 C 0.000319 -0.200018 0.042823 0.000102 -0.003047 -0.015429 21 C -0.000028 -0.070895 0.004114 -0.000674 0.000727 -0.025935 22 C 0.000005 -0.027480 -0.036985 -0.000084 -0.000009 0.003638 23 C -0.000004 0.047956 0.749736 -0.000331 -0.000132 0.008297 24 C -0.000096 0.024927 -0.002468 -0.001624 0.002515 -0.012388 25 C -0.000249 0.207266 -0.002190 -0.001705 0.002361 0.059679 26 C -0.027064 0.086880 -0.000003 0.047493 0.430336 -1.891685 27 C -0.020800 -0.005955 0.000000 0.037506 0.071601 -1.076998 28 C 0.021426 0.000176 0.000000 0.020758 -0.254973 0.573122 29 C -0.011202 0.002095 0.000000 0.000036 0.070557 -0.236071 30 C 0.010170 -0.013263 0.000000 0.007074 -0.025469 -0.589101 31 C -0.003488 -0.003187 0.000000 0.016961 0.051841 -0.729478 32 H 0.002625 -0.000039 0.000000 0.349541 -0.049245 0.049443 33 H -0.001278 -0.000571 0.000000 -0.053685 0.340241 0.080090 34 H -0.001029 0.001734 -0.000014 0.016326 -0.050667 0.148598 35 H 0.000017 0.001286 0.000000 -0.003231 0.000331 -0.039084 36 H 0.000000 -0.005050 0.000005 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0.002105 0.006043 5 N -0.001611 0.087801 -0.069921 -0.000207 -0.000346 0.002855 6 N -0.000157 0.005440 0.022541 0.001413 -0.000068 -0.001873 7 N 0.000142 -0.003203 0.003160 0.000060 0.000054 0.000288 8 N -0.000109 0.013283 -0.010401 0.000062 -0.013568 0.017518 9 N 0.000000 0.000000 -0.000014 0.000000 0.000000 0.000000 10 C -0.000288 -0.000010 -0.044677 -0.001734 0.000278 0.001903 11 C 0.001855 0.039950 -0.007758 0.005887 -0.001151 -0.011733 12 C 0.007660 0.214450 0.345033 -0.016105 -0.027130 0.045833 13 C 0.006020 -0.087730 -0.029182 0.078929 -0.052611 0.043169 14 C 0.000768 -0.002375 0.009696 -0.064879 0.006841 -0.158122 15 C 0.000946 0.023914 -0.077641 0.246484 0.441846 0.457576 16 C -0.002429 0.032329 0.192210 -0.011330 -0.003069 -0.147571 17 C -0.000378 0.018000 0.067966 0.011869 -0.009791 -0.018164 18 C -0.000041 -0.054634 -0.114802 -0.084859 -0.001900 -0.000507 19 C 0.000000 0.000137 0.003367 0.000477 -0.000186 0.000000 20 C -0.000026 -0.003749 -0.002139 -0.007252 0.001375 -0.001064 21 C -0.000018 -0.002272 -0.003004 0.000396 0.000429 -0.000205 22 C -0.000001 -0.000464 -0.005289 0.000473 0.000535 -0.000023 23 C 0.000000 0.000330 0.010045 0.002300 -0.001210 0.000043 24 C 0.000005 0.002334 0.012083 0.002661 -0.002017 -0.000222 25 C 0.000049 0.001395 0.002306 0.007098 -0.003617 0.002699 26 C 0.009646 0.014883 -0.065954 0.111893 -0.015713 -0.007388 27 C 0.011013 -0.018698 0.018652 0.029890 -0.003938 0.040012 28 C -0.023486 -0.020922 0.017381 -0.000006 -0.002031 0.011971 29 C -0.097332 0.015194 -0.001997 0.004244 0.003160 0.006128 30 C 0.348878 0.024927 -0.033737 -0.016557 0.002678 0.019451 31 C 0.025403 0.059964 -0.027643 -0.001328 -0.005457 0.063991 32 H -0.000043 0.001788 -0.005532 -0.000157 0.000002 0.000077 33 H -0.000840 -0.010467 0.016772 0.000592 -0.000104 -0.002895 34 H -0.000208 0.000371 0.003375 0.007404 0.006623 -0.002690 35 H -0.006841 -0.010542 0.015461 -0.000712 -0.016707 -0.027023 36 H -0.000009 -0.000323 -0.003536 -0.001351 0.001965 -0.000982 37 H 0.000000 0.000214 0.001226 0.000618 -0.000579 0.000134 38 H 0.000000 -0.000011 -0.000352 -0.000060 0.000056 -0.000007 39 H 0.000000 0.000011 -0.000404 0.000274 0.000001 -0.000012 40 H -0.000004 0.000046 -0.001186 -0.004689 0.000347 0.001177 41 H 0.001944 -0.000119 -0.003435 -0.001272 -0.000214 -0.001754 42 H 0.013143 -0.000593 -0.000373 0.000137 0.000086 -0.001262 43 H 0.410124 -0.003172 0.000518 0.000259 0.000015 -0.001152 44 H -0.003172 0.454915 -0.062106 -0.001676 0.001096 0.004748 45 H 0.000518 -0.062106 0.610430 0.013603 -0.007124 -0.003878 46 H 0.000259 -0.001676 0.013603 0.446082 -0.002812 -0.018682 47 H 0.000015 0.001096 -0.007124 -0.002812 0.352144 0.021692 48 H -0.001152 0.004748 -0.003878 -0.018682 0.021692 0.434407 Mulliken charges: 1 1 S -1.226887 2 F -0.325579 3 F -0.327623 4 O -0.631240 5 N 0.404906 6 N -0.292370 7 N -0.453624 8 N -0.391915 9 N -0.065837 10 C 0.103940 11 C 0.038292 12 C -1.098886 13 C -0.158609 14 C -0.352454 15 C -1.049834 16 C 1.937298 17 C 1.233715 18 C -1.028732 19 C -1.380485 20 C 0.459857 21 C -0.244888 22 C -0.483369 23 C 1.255866 24 C -0.586269 25 C -0.298732 26 C 0.344157 27 C -0.508512 28 C 0.093874 29 C -0.172967 30 C -0.349937 31 C 0.278743 32 H 0.263717 33 H 0.242904 34 H 0.507263 35 H 0.317389 36 H 0.283534 37 H 0.270733 38 H 0.325335 39 H 0.332318 40 H 0.301250 41 H 0.337204 42 H 0.309811 43 H 0.330723 44 H 0.295363 45 H 0.345337 46 H 0.307010 47 H 0.285838 48 H 0.222373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.226887 2 F -0.325579 3 F -0.327623 4 O -0.123977 5 N 0.404906 6 N -0.292370 7 N -0.453624 8 N -0.391915 9 N -0.065837 10 C 0.367656 11 C 0.281196 12 C -0.458187 13 C -0.158609 14 C -0.035065 15 C -0.234612 16 C 1.937298 17 C 1.517248 18 C -1.028732 19 C -1.380485 20 C 0.459857 21 C 0.025845 22 C -0.158034 23 C 1.255866 24 C -0.253951 25 C 0.002518 26 C 0.344157 27 C -0.171308 28 C 0.093874 29 C 0.136844 30 C -0.019214 31 C 0.278743 Electronic spatial extent (au): = 100039.2660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6750 Y= 0.8171 Z= -2.9090 Tot= 10.1359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0231 YY= -193.0439 ZZ= -234.7345 XY= -77.4862 XZ= -74.4251 YZ= -3.0076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2441 YY= 16.2233 ZZ= -25.4673 XY= -77.4862 XZ= -74.4251 YZ= -3.0076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.3551 YYY= -5059.0157 ZZZ= -3948.1180 XYY= -815.2603 XXY= -1669.6818 XXZ= -1194.3042 XZZ= -871.1816 YZZ= -1570.8058 YYZ= -1143.5649 XYZ= -442.4479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4028.0538 YYYY= -93018.7506 ZZZZ= -59823.6440 XXXY= -2067.8121 XXXZ= -2619.7207 YYYX= -9771.9165 YYYZ= -26195.3539 ZZZX= -11199.6224 ZZZY= -24234.2726 XXYY= -16040.3056 XXZZ= -10701.6526 YYZZ= -21665.2086 XXYZ= -8296.4950 YYXZ= -3930.5904 ZZXY= -4544.9052 N-N= 3.123916346015D+03 E-N=-1.045595102316D+04 KE= 1.789546021002D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\10-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0,-2.939809,8.0266 57,6.699295\F,0,-2.031145,10.798,2.879479\F,0,2.339232,9.531544,-0.080 904\O,0,1.1128,8.395459,4.40536\N,0,1.139357,11.166638,5.049076\N,0,2. 191806,10.892256,5.863664\N,0,2.720425,12.54535,4.39036\N,0,-0.473034, 7.344733,6.497175\N,0,3.686976,4.179647,12.063185\C,0,3.10258,11.74938 ,5.423625\C,0,1.479733,12.142507,4.179301\C,0,-0.07063,10.380659,5.126 95\C,0,-0.040781,9.16487,4.165887\C,0,-1.326516,8.300509,4.374251\C,0, -1.317393,7.078312,3.456178\C,0,-1.448521,7.870898,5.806222\C,0,-2.169 813,7.337051,8.065665\C,0,-0.857197,7.037961,7.785337\C,0,2.914967,4.6 69666,11.335235\C,0,0.108893,6.436348,8.705938\C,0,-0.193319,6.26027,1 0.065391\C,0,0.719795,5.68236,10.929235\C,0,1.971644,5.265408,10.44923 9\C,0,2.286409,5.440955,9.093668\C,0,1.363895,6.019255,8.237591\C,0,0. 049699,9.655052,2.729785\C,0,1.163336,9.349902,1.945732\C,0,1.254515,9 .840527,0.651796\C,0,0.27012,10.638352,0.087717\C,0,-0.845346,10.94997 2,0.857793\C,0,-0.934161,10.458125,2.149879\H,0,4.083094,11.803814,5.8 76043\H,0,0.795932,12.522814,3.431568\H,0,1.005849,7.999428,5.287476\H ,0,-2.193025,8.923965,4.132941\H,0,-2.718645,7.1762,8.982332\H,0,-1.15 1393,6.589214,10.456549\H,0,0.477421,5.552882,11.978703\H,0,3.253749,5 .120265,8.721612\H,0,1.605877,6.149304,7.188393\H,0,1.956463,8.73895,2 .357611\H,0,0.379184,11.00449,-0.926503\H,0,-1.645887,11.570371,0.4710 84\H,0,-0.927772,11.022365,4.908537\H,0,-0.151392,10.034143,6.159935\H ,0,-0.427591,6.473148,3.644144\H,0,-2.201492,6.458723,3.623633\H,0,-1. 308246,7.384311,2.406795\\Version=ES64L-G09RevD.01\HF=-1795.6516346\RM SD=1.687e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 1 days 6 hours 54 minutes 38.8 seconds. File lengths (MBytes): RWF= 2019 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 08:50:22 2024.