Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_tetrahydrofuran_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-28075.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= 28077. 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=tetr ahydrofuran) ---------------------------------------------------------------------- 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=20,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=20/2; 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 -2.96307 7.94362 6.66093 F -2.01762 10.80039 2.89114 F 2.34391 9.54102 -0.06268 O 1.10746 8.41066 4.43444 N 1.13616 11.16536 5.05964 N 2.17886 10.89456 5.86999 N 2.71244 12.54235 4.41928 N -0.48184 7.3557 6.48984 N 3.71081 4.23007 12.04475 C 3.09695 11.74449 5.45074 C 1.47337 12.14367 4.19952 C -0.08639 10.39097 5.13593 C -0.04536 9.17187 4.17931 C -1.32933 8.30512 4.36356 C -1.30055 7.07633 3.44478 C -1.46162 7.85834 5.79629 C -2.19485 7.25424 8.03333 C -0.87557 7.0133 7.7687 C 2.93737 4.70302 11.32461 C 0.10787 6.42649 8.6972 C -0.14241 6.37677 10.07466 C 0.77988 5.80965 10.93979 C 1.97571 5.28986 10.4304 C 2.2421 5.34217 9.05807 C 1.31031 5.90836 8.20077 C 0.05752 9.6658 2.74124 C 1.17172 9.35832 1.96151 C 1.26026 9.8502 0.66826 C 0.27875 10.64798 0.10264 C -0.83767 10.96099 0.87164 C -0.92592 10.46806 2.16262 H 4.07489 11.79512 5.90774 H 0.79198 12.52717 3.45229 H 0.98417 7.98436 5.30152 H -2.19567 8.92409 4.11627 H -2.75151 7.04883 8.93553 H -1.05611 6.79917 10.47882 H 0.58522 5.77423 12.00561 H 3.17117 4.93851 8.67177 H 1.50589 5.94665 7.13545 H 1.96408 8.74346 2.3683 H 0.39109 11.01175 -0.91154 H -1.63864 11.58102 0.48666 H -0.93331 11.03769 4.90045 H -0.17331 10.04998 6.16914 H -0.41123 6.47819 3.65365 H -2.18717 6.46018 3.60885 H -1.28013 7.38287 2.39657 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943621 6.660928 2 9 0 -2.017623 10.800391 2.891139 3 9 0 2.343912 9.541020 -0.062684 4 8 0 1.107461 8.410664 4.434438 5 7 0 1.136161 11.165363 5.059636 6 7 0 2.178859 10.894563 5.869993 7 7 0 2.712440 12.542354 4.419283 8 7 0 -0.481844 7.355704 6.489843 9 7 0 3.710812 4.230068 12.044753 10 6 0 3.096946 11.744485 5.450742 11 6 0 1.473365 12.143675 4.199517 12 6 0 -0.086392 10.390973 5.135928 13 6 0 -0.045359 9.171866 4.179308 14 6 0 -1.329331 8.305120 4.363564 15 6 0 -1.300554 7.076327 3.444778 16 6 0 -1.461623 7.858342 5.796294 17 6 0 -2.194854 7.254244 8.033327 18 6 0 -0.875565 7.013298 7.768698 19 6 0 2.937373 4.703015 11.324606 20 6 0 0.107869 6.426487 8.697197 21 6 0 -0.142410 6.376767 10.074656 22 6 0 0.779875 5.809652 10.939789 23 6 0 1.975710 5.289865 10.430402 24 6 0 2.242096 5.342168 9.058072 25 6 0 1.310305 5.908358 8.200773 26 6 0 0.057524 9.665802 2.741239 27 6 0 1.171723 9.358323 1.961511 28 6 0 1.260258 9.850196 0.668259 29 6 0 0.278749 10.647979 0.102636 30 6 0 -0.837669 10.960985 0.871642 31 6 0 -0.925919 10.468060 2.162618 32 1 0 4.074895 11.795124 5.907744 33 1 0 0.791979 12.527165 3.452292 34 1 0 0.984168 7.984360 5.301525 35 1 0 -2.195673 8.924086 4.116273 36 1 0 -2.751510 7.048832 8.935525 37 1 0 -1.056112 6.799175 10.478816 38 1 0 0.585219 5.774233 12.005612 39 1 0 3.171175 4.938511 8.671772 40 1 0 1.505893 5.946653 7.135448 41 1 0 1.964078 8.743455 2.368303 42 1 0 0.391085 11.011751 -0.911544 43 1 0 -1.638644 11.581020 0.486659 44 1 0 -0.933305 11.037687 4.900446 45 1 0 -0.173308 10.049977 6.169143 46 1 0 -0.411232 6.478190 3.653650 47 1 0 -2.187168 6.460182 3.608847 48 1 0 -1.280130 7.382871 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713361 5.416094 0.000000 4 O 4.663108 4.225958 4.799023 0.000000 5 N 5.454120 3.844729 5.507750 2.824900 0.000000 6 N 5.981056 5.147125 6.087362 3.062428 1.348047 7 N 7.640987 5.267177 5.406648 4.432499 2.188792 8 N 2.555656 5.212980 7.462983 2.804197 4.379148 9 N 9.344340 12.640125 13.291526 9.064861 10.174429 10 C 7.254989 5.796697 5.984997 4.013139 2.081592 11 C 6.586419 3.962734 5.069322 3.758250 1.345587 12 C 4.073133 2.989374 5.801238 2.416402 1.449185 13 C 4.022442 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883182 2.440106 3.839812 15 C 3.722871 3.832670 5.626645 2.925477 5.026486 16 C 1.734703 4.171896 7.186176 2.959713 4.269372 17 C 1.717227 6.248893 9.559034 5.019422 5.935937 18 C 2.539747 6.279885 8.836569 4.123386 5.350299 19 C 8.189420 11.526203 12.386640 8.035525 9.179115 20 C 3.984812 7.573577 9.562203 4.807001 6.061863 21 C 4.697305 8.642210 10.906877 6.124620 7.050945 22 C 6.072239 9.874930 11.722787 7.013713 7.961581 23 C 6.755950 10.156431 11.327522 6.815044 8.004464 24 C 6.293454 9.271918 10.041360 5.664014 7.149838 25 C 4.977461 7.949799 9.085664 4.526363 6.126432 26 C 5.239641 2.369810 3.620100 2.354711 2.964305 27 C 6.417350 3.621560 2.346225 2.649067 3.586786 28 C 7.575195 4.072907 1.343195 4.034811 4.585767 29 C 7.799622 3.615564 2.348954 4.945387 5.057143 30 C 6.865685 2.344451 3.607177 4.793869 4.634336 31 C 5.545949 1.353885 4.062409 3.678135 3.623689 32 H 8.058179 6.870821 6.612359 4.736123 3.122826 33 H 6.738292 3.345221 4.866273 4.243786 2.134601 34 H 4.174960 4.769774 5.748637 0.974051 3.193805 35 H 2.832927 2.247927 6.200977 3.357905 4.124848 36 H 2.453405 7.151740 10.636827 6.083258 6.861656 37 H 4.418427 8.631748 11.410570 6.619097 7.296381 38 H 6.772165 10.728964 12.764226 8.034064 8.809904 39 H 7.120610 9.731443 9.907481 5.854038 7.480808 40 H 4.917789 7.347659 8.089181 3.677710 5.628555 41 H 6.583549 4.512016 2.586519 2.261295 3.714076 42 H 8.832105 4.506323 2.587885 5.988186 6.019446 43 H 7.287411 2.556273 4.508229 5.759966 5.365113 44 H 4.097862 2.295511 6.132929 3.359038 2.079503 45 H 3.530062 3.835353 6.740260 2.708675 2.046900 46 H 4.207501 4.673686 5.548233 2.578859 5.132330 47 H 3.481064 4.402416 6.595634 3.916703 5.940373 48 H 4.618601 3.530997 4.882542 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259310 0.000000 8 N 4.470691 6.433662 0.000000 9 N 9.213579 11.324250 7.629219 0.000000 10 C 1.319478 1.359539 5.757505 10.016201 0.000000 11 C 2.201929 1.320056 5.656244 11.365697 2.088284 12 C 2.433889 3.602149 3.346988 10.005367 3.473434 13 C 3.282262 4.361563 2.971117 10.019751 4.255466 14 C 4.613235 5.856037 2.478041 10.050361 5.709914 15 C 5.706742 6.850637 3.165558 10.352514 6.719643 16 C 4.741010 6.423311 1.301392 8.886039 6.000172 17 C 6.087799 8.068888 2.308038 7.753326 7.405076 18 C 5.291390 7.393431 1.381205 6.860457 6.598325 19 C 8.286339 10.449369 6.488662 1.157799 9.171153 20 C 5.678537 7.904946 2.466499 5.386240 6.910510 21 C 6.593782 8.840129 3.731544 4.830830 7.790148 22 C 7.315484 9.569801 4.876908 3.508051 8.409560 23 C 7.228502 9.448541 5.082841 2.596127 8.228992 24 C 6.402885 8.578011 4.250880 3.509153 7.398193 25 C 5.572177 7.763733 2.869476 4.832729 6.694411 26 C 3.974798 4.258986 4.436159 11.377570 4.571697 27 C 4.318633 4.307262 5.220207 11.593867 4.644888 28 C 5.384475 4.840117 6.568733 12.923454 5.462041 29 C 6.077304 5.305181 7.225925 13.985092 6.143842 30 C 5.838439 5.262106 6.684972 13.814208 6.087957 31 C 4.854501 4.757404 5.348723 12.572526 5.350183 32 H 2.099378 2.151779 6.388361 9.748103 1.080648 33 H 3.230186 2.150226 6.131342 12.296007 3.149486 34 H 3.196830 4.953845 1.989095 8.185378 4.315627 35 H 5.108311 6.105182 3.321275 10.944458 6.143881 36 H 6.963883 8.968276 3.350659 7.705474 8.270266 37 H 6.962650 9.159914 4.068343 5.637023 8.184468 38 H 8.148821 10.386767 5.836384 3.486446 9.215151 39 H 6.656517 8.724249 4.893688 3.488567 7.530062 40 H 5.151318 7.234403 2.520581 5.648859 6.243760 41 H 4.115244 4.381575 4.989537 10.819216 4.448708 42 H 7.014208 6.012416 8.301157 14.995914 6.952501 43 H 6.635122 5.943200 7.431669 14.705193 6.862554 44 H 3.262832 3.973285 4.035715 10.906540 4.128597 45 H 2.517043 4.195414 2.730778 9.136768 3.752602 46 H 5.578987 6.864227 2.969681 9.615400 6.578048 47 H 6.621081 7.852120 3.465578 10.532050 7.696642 48 H 6.030030 6.830245 4.170478 11.310929 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433961 2.956613 2.519086 1.506595 2.483368 17 C 7.215294 4.762311 4.811555 3.914158 4.678270 18 C 6.676623 4.354648 4.269939 3.670102 4.345213 19 C 10.405462 8.932847 8.939944 8.923902 9.256583 20 C 7.401347 5.332684 5.288847 4.937123 5.476664 21 C 8.389590 6.364591 6.525115 6.143606 6.766533 22 C 9.275346 7.444711 7.595367 7.343218 7.880853 23 C 9.276367 7.635773 7.630913 7.538009 7.919867 24 C 8.393867 6.804080 6.610702 6.600953 6.860521 25 C 7.410521 5.606949 5.353549 5.237969 5.549795 26 C 3.204846 2.506216 1.524008 2.531158 3.007445 27 C 3.585784 3.567372 2.536667 3.624137 3.676920 28 C 4.216070 4.697443 3.806866 4.769540 4.686274 29 C 4.522018 5.053059 4.347782 5.121564 5.140118 30 C 4.220709 4.367318 3.843092 4.414620 4.682506 31 C 3.565558 3.090521 2.553927 3.112108 3.645290 32 H 3.131691 4.459109 5.181261 6.615911 7.564965 33 H 1.081525 2.858231 3.533797 4.812072 5.838697 34 H 4.330547 2.639187 1.931183 2.516930 3.080907 35 H 4.882061 2.764149 2.165460 1.093078 2.160175 36 H 8.138597 5.719239 5.869593 4.950119 5.679290 37 H 8.625052 6.510593 6.806988 6.303874 7.043739 38 H 10.114035 8.304090 8.555266 8.274768 8.862250 39 H 8.648584 7.269338 6.960576 7.081615 7.203338 40 H 6.857392 5.126932 4.641890 4.613481 4.772143 41 H 3.893025 3.818179 2.738816 3.875532 3.820463 42 H 5.345608 6.097972 5.430694 6.173528 6.109562 43 H 4.877140 5.043947 4.688095 5.085036 5.399725 44 H 2.739812 1.091308 2.188556 2.812828 4.236297 45 H 3.312783 1.091497 2.178737 2.764241 4.187534 46 H 5.995615 4.196730 2.768767 2.164384 1.091920 47 H 6.786051 4.711301 3.502285 2.170087 1.092080 48 H 5.787712 4.240021 2.811285 2.173024 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366970 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595657 2.535436 1.474313 4.228443 0.000000 21 C 4.715906 3.024817 2.502025 3.721409 1.400894 22 C 5.973021 4.402656 3.774263 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790115 24 C 5.539663 4.938893 3.764966 2.455423 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400267 26 C 3.861098 6.236587 5.760363 10.324581 6.780054 27 C 4.887741 7.254512 6.588926 10.604573 7.422730 28 C 6.137822 8.539379 7.938889 11.952570 8.804182 29 C 6.574854 8.973963 8.562234 12.974725 9.576882 30 C 5.853880 8.177506 7.947015 12.754512 9.093681 31 C 4.505686 6.812051 6.585290 11.493598 7.752661 32 H 6.794388 8.027917 7.129941 8.996353 7.234681 33 H 5.689550 7.596759 7.198249 11.304573 8.074361 34 H 2.498514 4.254644 3.238597 7.131601 3.837376 35 H 2.120639 4.258132 4.328280 9.804370 5.703435 36 H 3.489110 1.079825 2.209506 6.601057 2.936011 37 H 4.817913 2.735733 2.724552 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672809 3.405717 39 H 6.185192 5.879158 4.636420 2.673509 3.405666 40 H 3.775452 4.026352 2.685159 4.598349 2.150296 41 H 4.926457 7.183799 6.342025 9.873592 6.990619 42 H 7.640131 10.040750 9.640468 14.000254 10.650482 43 H 6.487056 8.716797 8.629859 13.627472 9.850505 44 H 3.345131 5.071577 4.942258 9.817334 6.063211 45 H 2.569443 3.921473 3.503307 8.052648 4.427166 46 H 2.756640 4.792196 4.175592 8.556165 5.070454 47 H 2.695587 4.495177 4.396658 9.427698 5.582082 48 H 3.437607 5.711944 5.400003 10.231266 6.522202 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.386999 0.000000 26 C 8.039697 9.088889 9.052706 7.960436 6.744950 27 C 8.742983 9.662095 9.429786 8.224134 7.130908 28 C 10.124845 11.048126 10.798515 9.574721 8.501727 29 C 10.856418 11.878738 11.758053 10.592743 9.439700 30 C 10.305043 11.424547 11.465016 10.395850 9.157456 31 C 8.941639 10.082124 10.177888 9.157422 7.889924 32 H 8.031650 8.485547 8.196305 7.411097 6.896010 33 H 9.086043 10.059212 10.122932 9.227773 8.162435 34 H 5.161038 6.046578 5.877826 4.761849 3.580753 35 H 6.797577 8.069322 8.395012 7.546211 6.170060 36 H 2.925183 4.245388 5.260725 5.278619 4.282392 37 H 1.084724 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155311 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332249 9.136734 8.770682 7.509931 6.517891 42 H 11.935840 12.948633 12.801982 11.617386 10.484460 43 H 11.011478 12.183015 12.309355 11.289488 10.019129 44 H 7.008719 8.169516 8.490008 7.733561 6.498920 45 H 5.361572 6.453524 6.740569 6.028561 4.845785 46 H 6.427431 7.413063 7.282443 6.126865 4.895378 47 H 6.781938 7.935316 8.076683 7.110723 5.798501 48 H 7.826856 8.927779 8.917603 7.806803 6.524824 26 27 28 29 30 26 C 0.000000 27 C 1.394259 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381609 2.719234 2.393141 1.384696 32 H 5.540761 5.471669 6.257566 7.030359 7.084589 33 H 3.038490 3.522527 3.890538 3.874912 3.430514 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741853 4.021308 4.968897 5.020344 4.064574 36 H 7.287550 8.328408 9.606748 10.007810 9.164821 37 H 8.326334 9.168259 10.531919 11.147209 10.472162 38 H 10.062374 10.680527 12.066678 12.865775 12.364962 39 H 8.198373 8.280106 9.582926 10.695525 10.638752 40 H 5.936237 6.206512 7.557944 8.548029 8.358892 41 H 2.150524 1.082298 2.147181 3.405994 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743353 3.986069 4.912561 4.963862 4.030669 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348596 3.696518 4.803838 5.520228 5.293096 47 H 4.008414 4.732345 5.658975 5.992654 5.437892 48 H 2.668312 3.178564 3.940599 4.284059 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975625 4.164453 0.000000 34 H 4.435080 4.943887 4.908531 0.000000 35 H 2.795156 7.125465 4.727485 3.521263 0.000000 36 H 7.803600 8.848421 8.522575 5.294947 5.201031 37 H 9.090479 8.495966 9.251884 5.689618 6.804102 38 H 11.009091 9.252727 10.899730 7.070262 8.938490 39 H 9.472654 7.447798 9.512687 5.041702 8.089526 40 H 7.147438 6.504740 7.574856 2.790649 5.628687 41 H 3.371743 5.127950 4.106740 3.184374 4.515701 42 H 3.388299 7.790174 4.636837 6.936791 6.027322 43 H 2.134361 7.878993 3.949443 6.557289 4.532513 44 H 2.796468 5.164342 2.700426 3.627723 2.583759 45 H 4.097982 4.600119 3.801252 2.521762 3.093843 46 H 4.290355 7.312733 6.170767 2.632714 3.062786 47 H 4.443581 8.541661 6.760777 3.904568 2.515626 48 H 3.114256 7.776414 5.645525 3.731970 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959422 2.479880 0.000000 41 H 8.260564 8.870298 10.178175 7.461126 5.545963 42 H 11.070023 12.230310 13.939950 11.681314 9.573510 43 H 9.652074 11.092727 13.090096 11.586775 9.265020 44 H 5.958078 7.007016 8.971803 8.262542 6.071536 45 H 4.827719 5.469949 7.274732 6.601197 4.537701 46 H 5.805234 6.863075 8.440601 6.354982 4.010089 47 H 5.388737 6.970701 8.869178 7.527319 5.132185 48 H 6.710774 8.106393 9.919725 8.072619 5.681692 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529593 0.000000 44 H 4.479964 5.961033 4.502691 0.000000 45 H 4.552121 7.167962 6.064811 1.778415 0.000000 46 H 3.525002 6.483663 6.129865 4.755636 4.375154 47 H 4.897461 6.913617 6.022617 4.918735 4.847409 48 H 3.518078 5.187036 4.626094 4.443801 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 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): 0.2361362 0.0722607 0.0650452 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 3126.9203447055 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1278 224. Error on total polarization charges = 0.01826 SCF Done: E(RM062X) = -1795.32983732 A.U. after 15 cycles NFock= 15 Conv=0.47D-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 0.13080059D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1278 224. 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 4 was old state 7 New state 5 was old state 2 New state 6 was old state 15 New state 7 was old state 4 New state 8 was old state 9 New state 9 was old state 27 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 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 5 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 19 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 170 NMult 160 NNew 10 Iteration 10 Dimension 180 NMult 170 NNew 10 Iteration 11 Dimension 186 NMult 180 NNew 6 Iteration 12 Dimension 188 NMult 186 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 -1.8630 1.0752 -1.5107 6.9088 0.7689 2 -0.0134 -0.2144 0.6825 0.5120 0.0620 3 -0.1806 0.6408 -1.1252 1.7093 0.2210 4 -0.0827 -0.1058 0.1165 0.0316 0.0041 5 -0.0534 -0.0753 0.3012 0.0993 0.0138 6 -0.0546 -0.1083 -0.0040 0.0147 0.0021 7 0.9141 -0.4995 -0.1495 1.1074 0.1595 8 0.0501 -0.2195 1.0551 1.1639 0.1695 9 -0.6690 -0.0332 0.9039 1.2657 0.1876 10 0.1549 -0.1584 0.4577 0.2586 0.0390 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3232 -0.1863 0.2618 0.2077 0.8296 2 0.0032 0.0408 -0.1287 0.0182 0.0669 3 0.0350 -0.1301 0.2293 0.0707 0.2432 4 0.0185 0.0208 -0.0229 0.0013 0.0044 5 0.0119 0.0171 -0.0648 0.0046 0.0148 6 0.0118 0.0235 0.0005 0.0007 0.0022 7 -0.2050 0.1134 0.0339 0.0560 0.1729 8 -0.0115 0.0483 -0.2406 0.0603 0.1842 9 0.1546 0.0081 -0.2090 0.0677 0.2029 10 -0.0356 0.0375 -0.1082 0.0144 0.0424 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.1805 5.1617 -3.8631 2 -2.3726 -0.4558 -0.2177 3 5.1066 1.2266 -0.3135 4 -0.9569 -0.9938 -0.7735 5 -0.4275 -0.0863 0.6309 6 -0.3099 -0.1800 0.2836 7 -1.6797 -4.2900 2.2442 8 -3.8286 0.2332 0.0203 9 -2.3081 3.0742 -2.0953 10 -2.1469 -0.8251 0.5318 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0368 -4.5505 8.8014 3.6788 5.7997 0.0116 2 -0.1840 1.1777 -3.6071 0.1801 -0.1251 -1.1522 3 0.9594 -4.0231 3.5161 0.1520 0.5102 2.5065 4 -0.6844 0.1460 -1.5077 0.9551 -0.3920 0.8820 5 0.1202 0.4900 -1.9473 0.3416 0.0910 -0.6955 6 0.0596 0.7455 0.2807 0.2384 0.1183 0.0685 7 -0.5578 2.7069 1.5301 -2.1271 -3.5529 2.1530 8 -0.3554 1.1700 -7.5201 0.0767 -0.6147 -1.9858 9 0.0797 0.6926 -6.1703 1.8351 2.1734 -3.0064 10 -0.0647 0.9958 -1.2806 -0.6616 -0.3473 -1.6682 <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 1 149.6677 57.4451 -102.6189 34.8313 89.65 2 -16.8607 77.7361 -53.7140 2.3871 89.68 3 -237.4700 291.3358 -245.9900 -64.0414 92.16 4 -30.1599 69.1725 -113.5889 -24.8588 111.20 5 -112.2158 -54.5602 5.5552 -53.7403 155.33 6 -11.2928 -4.7213 -9.8948 -8.6363 130.05 7 -130.2937 83.8088 -169.4535 -71.9795 93.12 8 28.4224 130.3687 4.5587 54.4499 86.93 9 98.1153 -0.3638 239.3732 112.3749 84.66 10 -6.0460 10.5421 -42.0734 -12.5258 92.43 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 8142.5842 -3924.4554 -4126.8490 30.4266 2 -22.4854 -69.0908 105.0743 4.4994 3 652.3025 -555.8369 -249.4676 -51.0007 4 -55.9640 -74.3594 63.7040 -22.2065 5 -16.1546 -4.5939 -134.4024 -51.7170 6 -11.9612 -13.7940 0.7965 -8.3195 7 1085.7525 -1515.4332 237.2324 -64.1494 8 135.6196 36.1904 -15.1793 52.2102 9 -1092.0190 72.1559 1339.3422 106.4930 10 235.2372 -92.4430 -172.1308 -9.7789 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6022 -0.2003 -0.3955 1.1980 0.7987 2 -0.0000 -0.0088 -0.0878 0.0966 0.0644 3 -0.0063 -0.0834 -0.2580 0.3477 0.2318 4 -0.0015 -0.0022 -0.0027 0.0064 0.0043 5 -0.0006 -0.0013 -0.0195 0.0214 0.0143 6 -0.0006 -0.0025 -0.0000 0.0032 0.0021 7 -0.1874 -0.0566 -0.0051 0.2491 0.1660 8 -0.0006 -0.0106 -0.2538 0.2650 0.1767 9 -0.1034 -0.0003 -0.1889 0.2926 0.1951 10 -0.0055 -0.0059 -0.0495 0.0610 0.0407 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5428 eV 272.92 nm f=0.7689 =0.000 113 -> 114 0.69042 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16289131 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 4.9444 eV 250.76 nm f=0.0620 =0.000 109 -> 114 0.45701 113 -> 115 0.41861 113 -> 116 -0.16803 113 -> 117 0.11323 113 -> 119 -0.15210 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2779 eV 234.91 nm f=0.2210 =0.000 109 -> 114 0.21831 110 -> 124 0.12565 112 -> 115 0.17690 112 -> 116 0.36911 113 -> 115 -0.36306 113 -> 119 -0.22850 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3229 eV 232.93 nm f=0.0041 =0.000 109 -> 114 -0.19649 110 -> 124 0.15316 112 -> 115 0.20091 112 -> 116 0.38731 113 -> 115 0.30094 113 -> 116 -0.12564 113 -> 119 0.23320 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6601 eV 219.05 nm f=0.0138 =0.000 106 -> 114 0.13897 106 -> 115 0.25837 106 -> 119 0.16445 107 -> 114 0.12643 107 -> 115 0.20178 107 -> 119 0.13255 113 -> 118 0.21667 113 -> 122 -0.11707 113 -> 123 -0.14783 113 -> 125 0.16731 113 -> 130 -0.16738 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7504 eV 215.61 nm f=0.0021 =0.000 106 -> 114 0.13511 106 -> 115 0.24109 106 -> 119 0.15571 107 -> 114 0.10854 107 -> 115 0.19527 107 -> 119 0.12077 113 -> 117 -0.14269 113 -> 118 -0.24682 113 -> 122 0.12580 113 -> 123 0.16620 113 -> 125 -0.18142 113 -> 130 0.15844 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8773 eV 210.95 nm f=0.1595 =0.000 108 -> 114 0.24743 109 -> 114 -0.30058 110 -> 114 0.15976 112 -> 114 -0.13987 113 -> 115 0.11928 113 -> 117 0.35188 113 -> 119 -0.30144 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9433 eV 208.61 nm f=0.1695 =0.000 105 -> 115 0.10523 108 -> 114 0.39086 109 -> 114 0.12704 110 -> 114 0.18909 111 -> 114 -0.10386 112 -> 114 -0.24980 113 -> 117 -0.31338 113 -> 119 0.10427 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0502 eV 204.93 nm f=0.1876 =0.000 109 -> 114 0.22810 112 -> 114 -0.12994 113 -> 116 0.29367 113 -> 117 0.27725 113 -> 118 0.15493 113 -> 119 0.27600 113 -> 120 0.12993 113 -> 122 0.10859 113 -> 130 0.14951 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1555 eV 201.42 nm f=0.0390 =0.000 110 -> 115 0.20396 110 -> 116 0.35091 112 -> 114 0.10342 112 -> 115 -0.11182 112 -> 119 -0.12513 112 -> 121 -0.22077 112 -> 123 0.15846 112 -> 124 -0.32267 113 -> 116 0.10496 113 -> 121 0.10279 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95221 -25.27432 -25.26548 -19.63438 -14.84627 Alpha occ. eigenvalues -- -14.78447 -14.77540 -14.76563 -14.75034 -10.64642 Alpha occ. eigenvalues -- -10.64279 -10.63671 -10.63269 -10.61561 -10.60373 Alpha occ. eigenvalues -- -10.59924 -10.59911 -10.59626 -10.59348 -10.59079 Alpha occ. eigenvalues -- -10.58552 -10.58169 -10.57895 -10.57625 -10.57562 Alpha occ. eigenvalues -- -10.57133 -10.56895 -10.56886 -10.56617 -10.56610 Alpha occ. eigenvalues -- -10.53952 -8.31689 -6.23744 -6.23536 -6.23347 Alpha occ. eigenvalues -- -1.39225 -1.38547 -1.21109 -1.17338 -1.10295 Alpha occ. eigenvalues -- -1.03418 -1.02330 -0.99719 -0.99566 -0.95921 Alpha occ. eigenvalues -- -0.93718 -0.91645 -0.90942 -0.88532 -0.87380 Alpha occ. eigenvalues -- -0.86869 -0.84700 -0.83315 -0.77541 -0.75639 Alpha occ. eigenvalues -- -0.74038 -0.73701 -0.72345 -0.72037 -0.70459 Alpha occ. eigenvalues -- -0.68885 -0.68145 -0.65318 -0.64899 -0.64175 Alpha occ. eigenvalues -- -0.63381 -0.62642 -0.61428 -0.60586 -0.59213 Alpha occ. eigenvalues -- -0.58785 -0.57965 -0.57852 -0.56231 -0.55350 Alpha occ. eigenvalues -- -0.54894 -0.54112 -0.54010 -0.53144 -0.52460 Alpha occ. eigenvalues -- -0.51648 -0.51465 -0.51234 -0.50548 -0.50050 Alpha occ. eigenvalues -- -0.49410 -0.48692 -0.48340 -0.48181 -0.47589 Alpha occ. eigenvalues -- -0.46289 -0.46017 -0.45261 -0.44731 -0.44296 Alpha occ. eigenvalues -- -0.43949 -0.43314 -0.43008 -0.42325 -0.41807 Alpha occ. eigenvalues -- -0.41555 -0.41147 -0.38357 -0.36542 -0.36486 Alpha occ. eigenvalues -- -0.36276 -0.35882 -0.35217 -0.33584 -0.33169 Alpha occ. eigenvalues -- -0.32700 -0.31085 -0.29112 Alpha virt. eigenvalues -- -0.04837 -0.01632 -0.00938 -0.00774 -0.00125 Alpha virt. eigenvalues -- 0.00165 0.00321 0.00641 0.00992 0.01143 Alpha virt. eigenvalues -- 0.01305 0.01876 0.02300 0.02535 0.02612 Alpha virt. eigenvalues -- 0.02815 0.03196 0.03410 0.03799 0.04069 Alpha virt. eigenvalues -- 0.04459 0.04592 0.04911 0.05240 0.05530 Alpha virt. eigenvalues -- 0.05596 0.05821 0.05919 0.06204 0.06725 Alpha virt. eigenvalues -- 0.06935 0.07440 0.07699 0.08009 0.08104 Alpha virt. eigenvalues -- 0.08221 0.08580 0.09079 0.09237 0.09654 Alpha virt. eigenvalues -- 0.09998 0.10345 0.10565 0.10700 0.10878 Alpha virt. eigenvalues -- 0.11122 0.11420 0.11585 0.11762 0.12102 Alpha virt. eigenvalues -- 0.12368 0.12532 0.12587 0.12772 0.12964 Alpha virt. eigenvalues -- 0.13083 0.13275 0.13480 0.13645 0.13857 Alpha virt. eigenvalues -- 0.13909 0.14210 0.14218 0.14573 0.14856 Alpha virt. eigenvalues -- 0.15009 0.15148 0.15253 0.15412 0.15813 Alpha virt. eigenvalues -- 0.16008 0.16201 0.16518 0.16818 0.16866 Alpha virt. eigenvalues -- 0.16902 0.17301 0.17374 0.17704 0.18018 Alpha virt. eigenvalues -- 0.18241 0.18417 0.18570 0.18916 0.19074 Alpha virt. eigenvalues -- 0.19086 0.19443 0.19554 0.19766 0.20051 Alpha virt. eigenvalues -- 0.20393 0.20555 0.20728 0.21328 0.21424 Alpha virt. eigenvalues -- 0.21623 0.21678 0.21854 0.22307 0.22461 Alpha virt. eigenvalues -- 0.22620 0.22688 0.23217 0.23542 0.23643 Alpha virt. eigenvalues -- 0.24158 0.24204 0.24379 0.24711 0.25141 Alpha virt. eigenvalues -- 0.25358 0.25607 0.25697 0.25954 0.26351 Alpha virt. eigenvalues -- 0.26427 0.26638 0.26777 0.26907 0.27101 Alpha virt. eigenvalues -- 0.27154 0.27532 0.27875 0.27975 0.28252 Alpha virt. eigenvalues -- 0.28307 0.28375 0.28580 0.28881 0.29311 Alpha virt. eigenvalues -- 0.29497 0.29601 0.29744 0.29893 0.30155 Alpha virt. eigenvalues -- 0.30635 0.30673 0.30747 0.30892 0.31198 Alpha virt. eigenvalues -- 0.31357 0.31702 0.32183 0.32296 0.32470 Alpha virt. eigenvalues -- 0.32616 0.33258 0.33429 0.33688 0.33851 Alpha virt. eigenvalues -- 0.34505 0.34623 0.34880 0.35014 0.35356 Alpha virt. eigenvalues -- 0.35574 0.35966 0.36057 0.36570 0.36815 Alpha virt. eigenvalues -- 0.36984 0.37316 0.37607 0.38091 0.38202 Alpha virt. eigenvalues -- 0.38652 0.39173 0.39472 0.39648 0.40122 Alpha virt. eigenvalues -- 0.40408 0.40603 0.40943 0.41762 0.41886 Alpha virt. eigenvalues -- 0.42194 0.42583 0.42692 0.43183 0.43367 Alpha virt. eigenvalues -- 0.43753 0.43966 0.44145 0.44543 0.44763 Alpha virt. eigenvalues -- 0.45029 0.45391 0.46066 0.46678 0.46995 Alpha virt. eigenvalues -- 0.47179 0.47230 0.47820 0.48083 0.48582 Alpha virt. eigenvalues -- 0.48720 0.49156 0.49446 0.49637 0.49997 Alpha virt. eigenvalues -- 0.50275 0.50414 0.51028 0.51286 0.51616 Alpha virt. eigenvalues -- 0.51877 0.52017 0.52463 0.52542 0.53332 Alpha virt. eigenvalues -- 0.53418 0.53979 0.53990 0.54495 0.54978 Alpha virt. eigenvalues -- 0.55452 0.55906 0.56191 0.56535 0.56893 Alpha virt. eigenvalues -- 0.57572 0.57593 0.58379 0.58404 0.58732 Alpha virt. eigenvalues -- 0.58946 0.59320 0.60185 0.60373 0.60690 Alpha virt. eigenvalues -- 0.61160 0.61540 0.61915 0.62006 0.62159 Alpha virt. eigenvalues -- 0.62607 0.63126 0.63295 0.63861 0.64108 Alpha virt. eigenvalues -- 0.64481 0.64806 0.65022 0.65828 0.65893 Alpha virt. eigenvalues -- 0.65999 0.66391 0.66577 0.67147 0.67335 Alpha virt. eigenvalues -- 0.67872 0.68179 0.68269 0.68655 0.69129 Alpha virt. eigenvalues -- 0.69274 0.69527 0.69937 0.70317 0.70413 Alpha virt. eigenvalues -- 0.70677 0.70882 0.71657 0.71716 0.72221 Alpha virt. eigenvalues -- 0.72562 0.72976 0.73413 0.73621 0.74270 Alpha virt. eigenvalues -- 0.74365 0.75110 0.75447 0.75618 0.75923 Alpha virt. eigenvalues -- 0.76079 0.76494 0.76627 0.76931 0.77031 Alpha virt. eigenvalues -- 0.77385 0.77770 0.78258 0.78581 0.78674 Alpha virt. eigenvalues -- 0.78768 0.79122 0.79796 0.79948 0.80197 Alpha virt. eigenvalues -- 0.80460 0.80995 0.81339 0.81989 0.82057 Alpha virt. eigenvalues -- 0.82346 0.82684 0.83019 0.83389 0.83580 Alpha virt. eigenvalues -- 0.83801 0.84346 0.84539 0.84913 0.85345 Alpha virt. eigenvalues -- 0.85538 0.85936 0.86432 0.86531 0.86751 Alpha virt. eigenvalues -- 0.87368 0.87655 0.88182 0.88315 0.88830 Alpha virt. eigenvalues -- 0.89400 0.89876 0.89984 0.90449 0.90726 Alpha virt. eigenvalues -- 0.90767 0.91473 0.91659 0.91888 0.92001 Alpha virt. eigenvalues -- 0.92372 0.92643 0.92839 0.93076 0.93682 Alpha virt. eigenvalues -- 0.93865 0.94116 0.94634 0.94904 0.95554 Alpha virt. eigenvalues -- 0.95622 0.95899 0.96429 0.96922 0.96991 Alpha virt. eigenvalues -- 0.97372 0.97981 0.98131 0.98300 0.98802 Alpha virt. eigenvalues -- 0.99341 0.99699 1.00129 1.00295 1.00478 Alpha virt. eigenvalues -- 1.00985 1.01082 1.01800 1.02121 1.02375 Alpha virt. eigenvalues -- 1.02791 1.03194 1.03424 1.03745 1.04310 Alpha virt. eigenvalues -- 1.04779 1.05280 1.05578 1.05834 1.06170 Alpha virt. eigenvalues -- 1.07108 1.07627 1.07795 1.08159 1.08564 Alpha virt. eigenvalues -- 1.08890 1.09491 1.09660 1.09943 1.10666 Alpha virt. eigenvalues -- 1.11639 1.12086 1.12683 1.13021 1.13352 Alpha virt. eigenvalues -- 1.13827 1.14199 1.14495 1.15069 1.15297 Alpha virt. eigenvalues -- 1.15781 1.16811 1.17589 1.18300 1.18638 Alpha virt. eigenvalues -- 1.19144 1.19605 1.20056 1.20375 1.21161 Alpha virt. eigenvalues -- 1.21209 1.21717 1.22185 1.22604 1.23203 Alpha virt. eigenvalues -- 1.24047 1.24358 1.24567 1.25007 1.25482 Alpha virt. eigenvalues -- 1.26051 1.26712 1.27285 1.27922 1.28027 Alpha virt. eigenvalues -- 1.28834 1.29284 1.30013 1.30221 1.31156 Alpha virt. eigenvalues -- 1.31823 1.32330 1.32742 1.33539 1.33952 Alpha virt. eigenvalues -- 1.34400 1.35253 1.36431 1.36551 1.36922 Alpha virt. eigenvalues -- 1.37417 1.38165 1.38413 1.38882 1.39399 Alpha virt. eigenvalues -- 1.40038 1.41365 1.41996 1.42415 1.42660 Alpha virt. eigenvalues -- 1.42987 1.43988 1.44185 1.45061 1.45337 Alpha virt. eigenvalues -- 1.45506 1.46766 1.47111 1.47324 1.47426 Alpha virt. eigenvalues -- 1.48666 1.48905 1.49386 1.50251 1.50358 Alpha virt. eigenvalues -- 1.50807 1.51682 1.52062 1.52411 1.52498 Alpha virt. eigenvalues -- 1.53435 1.54496 1.54694 1.54875 1.55891 Alpha virt. eigenvalues -- 1.56456 1.56836 1.57956 1.58970 1.59558 Alpha virt. eigenvalues -- 1.60099 1.60311 1.61101 1.61134 1.62890 Alpha virt. eigenvalues -- 1.63342 1.63959 1.64994 1.66094 1.66811 Alpha virt. eigenvalues -- 1.67405 1.68051 1.69669 1.70121 1.70254 Alpha virt. eigenvalues -- 1.70881 1.71672 1.72273 1.73323 1.74412 Alpha virt. eigenvalues -- 1.74629 1.75516 1.75724 1.76422 1.76798 Alpha virt. eigenvalues -- 1.78117 1.79138 1.80183 1.80569 1.81560 Alpha virt. eigenvalues -- 1.81960 1.82272 1.82878 1.83939 1.84525 Alpha virt. eigenvalues -- 1.85749 1.86566 1.87296 1.88755 1.89531 Alpha virt. eigenvalues -- 1.90099 1.90579 1.91354 1.91448 1.92802 Alpha virt. eigenvalues -- 1.93190 1.93892 1.95356 1.96455 1.98180 Alpha virt. eigenvalues -- 1.99421 1.99759 2.00976 2.01941 2.02524 Alpha virt. eigenvalues -- 2.02602 2.03684 2.04395 2.04659 2.06680 Alpha virt. eigenvalues -- 2.07094 2.07467 2.07965 2.08428 2.09572 Alpha virt. eigenvalues -- 2.10819 2.11348 2.12551 2.13344 2.13736 Alpha virt. eigenvalues -- 2.14093 2.15351 2.17369 2.17985 2.18139 Alpha virt. eigenvalues -- 2.19151 2.19379 2.20539 2.21049 2.23346 Alpha virt. eigenvalues -- 2.23857 2.25660 2.26707 2.27275 2.29030 Alpha virt. eigenvalues -- 2.29521 2.31731 2.32081 2.32417 2.34062 Alpha virt. eigenvalues -- 2.34761 2.35660 2.37241 2.37999 2.39205 Alpha virt. eigenvalues -- 2.39913 2.40906 2.42484 2.42721 2.43341 Alpha virt. eigenvalues -- 2.44892 2.46694 2.47060 2.47359 2.48700 Alpha virt. eigenvalues -- 2.48857 2.50729 2.52539 2.53098 2.54230 Alpha virt. eigenvalues -- 2.54385 2.55950 2.56513 2.57418 2.58002 Alpha virt. eigenvalues -- 2.58701 2.60252 2.61093 2.62331 2.62893 Alpha virt. eigenvalues -- 2.65620 2.66432 2.67092 2.69127 2.70227 Alpha virt. eigenvalues -- 2.70419 2.71650 2.72308 2.75276 2.76070 Alpha virt. eigenvalues -- 2.79359 2.80541 2.83251 2.84397 2.86730 Alpha virt. eigenvalues -- 2.88513 2.89060 2.90294 2.90795 2.92674 Alpha virt. eigenvalues -- 2.93291 2.93803 2.94082 2.94919 2.95253 Alpha virt. eigenvalues -- 2.95568 2.96290 2.97825 2.98097 2.99483 Alpha virt. eigenvalues -- 2.99709 3.00014 3.00633 3.01777 3.02459 Alpha virt. eigenvalues -- 3.04392 3.05503 3.05647 3.07021 3.07291 Alpha virt. eigenvalues -- 3.08846 3.09789 3.10924 3.11665 3.12337 Alpha virt. eigenvalues -- 3.13335 3.14017 3.15230 3.15452 3.16365 Alpha virt. eigenvalues -- 3.17256 3.17798 3.18916 3.19662 3.20331 Alpha virt. eigenvalues -- 3.21198 3.23252 3.23472 3.24300 3.24601 Alpha virt. eigenvalues -- 3.25561 3.26576 3.27994 3.28444 3.28967 Alpha virt. eigenvalues -- 3.30491 3.30870 3.31254 3.32604 3.33448 Alpha virt. eigenvalues -- 3.34513 3.34844 3.35169 3.36193 3.36791 Alpha virt. eigenvalues -- 3.37419 3.37971 3.39298 3.39894 3.40596 Alpha virt. eigenvalues -- 3.40682 3.41454 3.41615 3.41944 3.42326 Alpha virt. eigenvalues -- 3.43083 3.43794 3.45328 3.45473 3.46447 Alpha virt. eigenvalues -- 3.46500 3.46918 3.47522 3.48307 3.49060 Alpha virt. eigenvalues -- 3.49427 3.49923 3.50493 3.51131 3.51637 Alpha virt. eigenvalues -- 3.51867 3.53056 3.53598 3.54746 3.55053 Alpha virt. eigenvalues -- 3.55618 3.56229 3.56687 3.57383 3.58594 Alpha virt. eigenvalues -- 3.59045 3.59436 3.59938 3.60257 3.60705 Alpha virt. eigenvalues -- 3.60913 3.61498 3.61909 3.62561 3.63256 Alpha virt. eigenvalues -- 3.63634 3.63766 3.64232 3.65030 3.65405 Alpha virt. eigenvalues -- 3.66114 3.66605 3.67205 3.68228 3.68554 Alpha virt. eigenvalues -- 3.69108 3.69629 3.70278 3.70690 3.71643 Alpha virt. eigenvalues -- 3.72397 3.72731 3.72891 3.73449 3.74169 Alpha virt. eigenvalues -- 3.74455 3.75898 3.76498 3.77311 3.77839 Alpha virt. eigenvalues -- 3.78490 3.78660 3.80569 3.81220 3.81977 Alpha virt. eigenvalues -- 3.82460 3.83673 3.84965 3.85832 3.86653 Alpha virt. eigenvalues -- 3.86944 3.88156 3.88601 3.89307 3.89660 Alpha virt. eigenvalues -- 3.90674 3.91051 3.92403 3.93085 3.94178 Alpha virt. eigenvalues -- 3.94321 3.96339 3.97541 3.98828 4.00340 Alpha virt. eigenvalues -- 4.01506 4.02990 4.03575 4.04198 4.05668 Alpha virt. eigenvalues -- 4.06710 4.06968 4.07436 4.08121 4.08679 Alpha virt. eigenvalues -- 4.09414 4.10013 4.11953 4.13601 4.13984 Alpha virt. eigenvalues -- 4.14313 4.14740 4.15580 4.17033 4.18022 Alpha virt. eigenvalues -- 4.18226 4.20821 4.21146 4.22306 4.22990 Alpha virt. eigenvalues -- 4.25548 4.26632 4.32735 4.33959 4.35052 Alpha virt. eigenvalues -- 4.36282 4.39739 4.43161 4.43868 4.50894 Alpha virt. eigenvalues -- 4.52792 4.53116 4.56071 4.56949 4.59639 Alpha virt. eigenvalues -- 4.67581 4.68674 4.71443 4.79978 4.80394 Alpha virt. eigenvalues -- 4.81107 4.81908 4.82053 4.88504 4.89939 Alpha virt. eigenvalues -- 4.90439 4.95083 4.98045 5.00903 5.03582 Alpha virt. eigenvalues -- 5.04118 5.05916 5.09159 5.09436 5.09792 Alpha virt. eigenvalues -- 5.11128 5.12980 5.14286 5.16074 5.16590 Alpha virt. eigenvalues -- 5.20107 5.21560 5.24789 5.27695 5.28702 Alpha virt. eigenvalues -- 5.32387 5.33760 5.37878 5.44116 5.45618 Alpha virt. eigenvalues -- 5.49142 5.53041 5.60610 5.62230 5.71048 Alpha virt. eigenvalues -- 5.78278 5.78944 5.94215 6.04558 6.50785 Alpha virt. eigenvalues -- 6.58487 6.65427 6.76996 6.91538 6.98240 Alpha virt. eigenvalues -- 6.99180 7.11234 7.15930 7.26083 7.48545 Alpha virt. eigenvalues -- 8.15154 8.16104 8.16667 8.19504 8.20332 Alpha virt. eigenvalues -- 8.24399 8.24566 8.25218 8.27504 8.28341 Alpha virt. eigenvalues -- 8.29531 8.30349 8.30461 8.32087 8.32588 Alpha virt. eigenvalues -- 8.35178 8.37584 8.38335 8.39678 8.39998 Alpha virt. eigenvalues -- 8.40429 8.41112 8.43014 8.43835 8.44384 Alpha virt. eigenvalues -- 8.45493 8.46190 8.47809 8.48689 8.50494 Alpha virt. eigenvalues -- 8.54609 8.54907 8.56239 8.57886 8.60918 Alpha virt. eigenvalues -- 8.62368 8.63662 8.64153 8.65888 8.67552 Alpha virt. eigenvalues -- 8.68703 8.69178 8.71067 8.72606 8.72904 Alpha virt. eigenvalues -- 8.75601 8.77876 8.79713 8.81875 8.84412 Alpha virt. eigenvalues -- 8.88478 8.90846 9.10207 9.16893 9.20655 Alpha virt. eigenvalues -- 9.22814 9.26493 9.29358 9.50923 9.58464 Alpha virt. eigenvalues -- 9.75253 9.79743 17.53972 17.93260 18.04188 Alpha virt. eigenvalues -- 23.79269 23.82635 23.94390 23.99806 24.06384 Alpha virt. eigenvalues -- 24.08640 24.10293 24.11073 24.11853 24.13977 Alpha virt. eigenvalues -- 24.14975 24.15415 24.16822 24.18735 24.21951 Alpha virt. eigenvalues -- 24.24106 24.25831 24.26741 24.27878 24.32309 Alpha virt. eigenvalues -- 24.33089 24.36713 35.71086 35.72443 35.82555 Alpha virt. eigenvalues -- 35.84201 35.96357 50.29114 67.00931 67.04912 Alpha virt. eigenvalues -- 189.68708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.313314 -0.005637 0.000005 0.018615 -0.013114 -0.005661 2 F -0.005637 9.227958 0.000173 -0.003869 -0.002040 -0.001931 3 F 0.000005 0.000173 9.306369 0.002681 0.000587 0.000139 4 O 0.018615 -0.003869 0.002681 8.234019 0.053173 -0.052838 5 N -0.013114 -0.002040 0.000587 0.053173 6.694928 -0.122659 6 N -0.005661 -0.001931 0.000139 -0.052838 -0.122659 7.312878 7 N 0.000445 -0.000438 0.001174 -0.004491 0.034457 -0.018100 8 N -0.294122 -0.000328 -0.000019 0.021954 -0.003430 0.002492 9 N 0.000047 -0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.003899 -0.002302 0.001244 0.013246 -0.025468 0.264573 11 C -0.013202 -0.005769 -0.013903 -0.028164 0.213226 -0.224496 12 C 0.239331 -0.053702 0.000594 -0.010895 -0.373820 -0.240993 13 C -0.050044 -0.096006 -0.027759 0.278995 -0.143278 0.060531 14 C 0.229275 -0.021023 0.004906 -0.084226 0.016507 -0.064709 15 C -0.171758 -0.028844 -0.003127 0.079585 -0.009479 0.006583 16 C -0.798643 0.024721 0.000218 0.004746 0.011639 -0.032581 17 C -2.652712 -0.002952 -0.000002 -0.052072 0.013130 0.014873 18 C 2.120392 0.005228 0.000006 -0.005473 0.009479 -0.015396 19 C -0.013323 -0.000000 -0.000000 -0.000255 -0.000177 0.000136 20 C 0.276269 -0.000085 -0.000001 0.001214 -0.002611 0.003469 21 C -0.206877 -0.000054 -0.000000 -0.001022 -0.000337 0.002511 22 C -0.020729 -0.000004 -0.000000 0.001480 -0.000876 0.000895 23 C -0.030179 -0.000001 0.000000 0.000184 -0.000815 0.000314 24 C -0.042385 0.000003 0.000001 -0.003355 0.001580 -0.001733 25 C 0.285395 0.000158 -0.000001 0.025126 -0.002360 -0.008153 26 C -0.093345 -0.005569 -0.066376 -0.082734 0.030262 0.180525 27 C 0.023443 0.012938 -0.038387 -0.094200 0.133140 0.080401 28 C 0.018486 -0.006639 0.301951 0.045522 0.040479 -0.013662 29 C -0.006501 0.068652 -0.198112 0.030434 0.019037 0.016273 30 C -0.026656 -0.005716 0.035562 -0.002397 0.035948 -0.018172 31 C -0.104521 0.161886 0.011743 -0.032598 0.090563 0.008281 32 H 0.000264 -0.000051 -0.000036 0.000858 0.024127 -0.056873 33 H -0.000097 0.002510 -0.001946 -0.003537 -0.080620 0.002584 34 H 0.014363 -0.001582 0.000475 0.041775 -0.077851 0.102805 35 H -0.163748 0.015521 0.000099 -0.013289 -0.005169 -0.007777 36 H -0.200913 -0.000047 -0.000000 -0.000105 -0.000793 0.000624 37 H 0.010811 0.000003 0.000000 -0.000284 0.000301 -0.000238 38 H 0.000649 -0.000000 -0.000000 0.000024 0.000002 0.000016 39 H 0.000083 0.000000 0.000000 -0.000279 -0.000058 0.000336 40 H 0.003655 0.000053 -0.000010 0.005988 0.003705 -0.006538 41 H -0.001385 -0.001138 -0.021825 -0.003790 0.006406 -0.010991 42 H 0.000016 -0.001282 -0.011311 -0.000290 0.000035 -0.000171 43 H 0.000876 -0.018291 -0.000916 0.000025 -0.000967 0.000125 44 H -0.001774 0.000137 -0.000054 0.010164 0.019035 -0.009541 45 H -0.061326 -0.002525 0.000031 -0.020639 -0.068666 0.022121 46 H -0.002415 -0.001773 0.000581 -0.020315 -0.003362 0.002231 47 H 0.011522 0.000222 -0.000171 -0.001663 -0.000516 0.000157 48 H -0.000235 0.002589 -0.001406 0.009211 0.001453 -0.001194 7 8 9 10 11 12 1 S 0.000445 -0.294122 0.000047 0.003899 -0.013202 0.239331 2 F -0.000438 -0.000328 -0.000000 -0.002302 -0.005769 -0.053702 3 F 0.001174 -0.000019 0.000000 0.001244 -0.013903 0.000594 4 O -0.004491 0.021954 0.000000 0.013246 -0.028164 -0.010895 5 N 0.034457 -0.003430 0.000000 -0.025468 0.213226 -0.373820 6 N -0.018100 0.002492 0.000000 0.264573 -0.224496 -0.240993 7 N 6.883496 -0.000093 0.000000 0.285070 0.176504 0.067142 8 N -0.000093 7.023521 0.000024 0.001735 0.005194 0.161468 9 N 0.000000 0.000024 6.981067 0.000000 0.000000 -0.000001 10 C 0.285070 0.001735 0.000000 5.280054 -0.320844 -0.032294 11 C 0.176504 0.005194 0.000000 -0.320844 6.650086 -1.197571 12 C 0.067142 0.161468 -0.000001 -0.032294 -1.197571 14.457622 13 C -0.000157 0.101462 -0.000011 -0.049938 0.330241 -2.420072 14 C 0.007556 -0.364368 0.000020 -0.020502 -0.057318 0.748062 15 C 0.001308 0.139278 -0.000000 0.002520 -0.011078 -0.327336 16 C 0.003012 0.439338 -0.000127 -0.013577 0.015733 0.326766 17 C -0.000517 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-0.000140 -0.001602 0.000077 34 H -0.000877 0.000131 0.001027 -0.033638 -0.032988 -0.000266 35 H -0.000289 -0.000003 0.000001 -0.003018 -0.000946 -0.000372 36 H -0.038797 0.002377 -0.000188 -0.000276 0.000090 0.000001 37 H 0.591321 -0.008273 0.001141 -0.003431 0.000008 -0.000000 38 H -0.008273 0.520791 -0.001631 0.001586 -0.000002 0.000000 39 H 0.001141 -0.001631 0.518061 -0.010357 -0.000017 -0.000000 40 H -0.003431 0.001586 -0.010357 0.609718 0.001454 0.000006 41 H 0.000008 -0.000002 -0.000017 0.001454 0.551367 0.002671 42 H -0.000000 0.000000 -0.000000 0.000006 0.002671 0.531063 43 H 0.000000 -0.000000 -0.000000 0.000003 -0.000033 0.013812 44 H 0.000343 -0.000017 0.000015 0.000542 -0.000041 -0.000422 45 H 0.000580 -0.000165 -0.000188 -0.002431 -0.004339 -0.000179 46 H 0.000453 -0.000049 0.000302 -0.007482 -0.001128 -0.000094 47 H -0.000522 0.000045 -0.000052 0.001852 -0.000133 0.000130 48 H 0.000026 -0.000000 -0.000012 0.000490 -0.002040 -0.000550 43 44 45 46 47 48 1 S 0.000876 -0.001774 -0.061326 -0.002415 0.011522 -0.000235 2 F -0.018291 0.000137 -0.002525 -0.001773 0.000222 0.002589 3 F -0.000916 -0.000054 0.000031 0.000581 -0.000171 -0.001406 4 O 0.000025 0.010164 -0.020639 -0.020315 -0.001663 0.009211 5 N -0.000967 0.019035 -0.068666 -0.003362 -0.000516 0.001453 6 N 0.000125 -0.009541 0.022121 0.002231 0.000157 -0.001194 7 N 0.000034 -0.006398 0.005286 -0.000063 0.000073 0.000271 8 N -0.000143 0.010389 -0.026027 -0.007437 0.002555 0.006756 9 N 0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000262 -0.002127 -0.025277 -0.001572 0.000308 0.001292 11 C 0.001910 0.050143 0.007206 0.005052 -0.001044 -0.008566 12 C -0.001428 0.323886 0.206647 -0.015299 -0.037152 0.020455 13 C 0.010914 -0.139986 0.041857 -0.032714 -0.027558 0.030233 14 C -0.004096 0.026899 0.016454 0.027988 -0.082550 -0.158257 15 C 0.003158 -0.001130 -0.065681 0.289653 0.544610 0.474468 16 C -0.002597 0.012310 0.081662 0.012610 -0.002103 -0.072706 17 C -0.000106 -0.007437 0.026692 -0.013328 0.004163 -0.006674 18 C -0.000334 -0.007512 -0.035993 -0.005549 -0.014494 0.000795 19 C 0.000000 0.000092 0.001215 0.000135 -0.000100 0.000009 20 C -0.000014 -0.002844 0.009125 -0.002245 -0.001014 0.002829 21 C -0.000009 -0.002151 -0.002940 0.002636 -0.001777 0.000314 22 C -0.000000 -0.000517 -0.001864 0.000704 -0.000132 0.000107 23 C 0.000000 0.000125 0.004976 0.001194 -0.000704 -0.000019 24 C 0.000003 0.001599 0.002771 0.000111 0.000263 -0.001351 25 C 0.000016 0.004200 -0.008241 0.009337 -0.001536 -0.002192 26 C 0.039346 -0.050951 -0.002703 0.032000 0.012569 0.016765 27 C -0.003159 0.007150 0.011900 0.025879 -0.005422 0.012377 28 C -0.012606 -0.001731 0.006621 0.001121 -0.007656 -0.013964 29 C -0.044130 0.006015 -0.000043 -0.002092 0.002155 0.012839 30 C 0.283410 0.071413 -0.026059 -0.002233 0.005297 0.016956 31 C -0.010155 0.046205 -0.043870 -0.013177 0.011729 0.052169 32 H -0.000052 0.002015 -0.004212 -0.000154 0.000014 0.000057 33 H -0.000203 -0.030009 0.018924 0.000473 -0.000350 -0.001100 34 H -0.000024 -0.005528 0.032915 0.009678 0.003035 -0.001135 35 H -0.005282 -0.030845 0.037538 0.017423 -0.036667 -0.029063 36 H -0.000005 -0.000880 -0.002561 -0.000772 0.001606 -0.000449 37 H 0.000000 0.000343 0.000580 0.000453 -0.000522 0.000026 38 H -0.000000 -0.000017 -0.000165 -0.000049 0.000045 -0.000000 39 H -0.000000 0.000015 -0.000188 0.000302 -0.000052 -0.000012 40 H 0.000003 0.000542 -0.002431 -0.007482 0.001852 0.000490 41 H -0.000033 -0.000041 -0.004339 -0.001128 -0.000133 -0.002040 42 H 0.013812 -0.000422 -0.000179 -0.000094 0.000130 -0.000550 43 H 0.547053 -0.001992 0.000384 0.000329 0.000128 -0.001395 44 H -0.001992 0.618356 -0.128820 -0.003101 0.001622 0.002471 45 H 0.000384 -0.128820 0.702744 0.007577 -0.006332 -0.004746 46 H 0.000329 -0.003101 0.007577 0.547291 -0.035730 -0.050938 47 H 0.000128 0.001622 -0.006332 -0.035730 0.471391 -0.000544 48 H -0.001395 0.002471 -0.004746 -0.050938 -0.000544 0.519008 Mulliken charges: 1 1 S -0.589849 2 F -0.253155 3 F -0.283176 4 O -0.356240 5 N 0.485268 6 N -0.171468 7 N -0.378598 8 N 0.059172 9 N -0.304548 10 C 0.176418 11 C 0.032542 12 C -0.848565 13 C -0.442707 14 C -0.293352 15 C -0.840156 16 C 0.936307 17 C 0.429550 18 C -0.397083 19 C -0.689372 20 C 0.617788 21 C -0.225650 22 C -0.305645 23 C 0.823053 24 C -0.496033 25 C 0.023710 26 C 0.217016 27 C -0.200662 28 C -0.017235 29 C -0.126335 30 C -0.237561 31 C 0.273526 32 H 0.110935 33 H 0.105687 34 H 0.416291 35 H 0.261578 36 H 0.151410 37 H 0.137772 38 H 0.186803 39 H 0.204648 40 H 0.101002 41 H 0.188169 42 H 0.197436 43 H 0.206670 44 H 0.220683 45 H 0.300607 46 H 0.228266 47 H 0.190481 48 H 0.174599 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.589849 2 F -0.253155 3 F -0.283176 4 O 0.060051 5 N 0.485268 6 N -0.171468 7 N -0.378598 8 N 0.059172 9 N -0.304548 10 C 0.287353 11 C 0.138229 12 C -0.327274 13 C -0.442707 14 C -0.031774 15 C -0.246810 16 C 0.936307 17 C 0.580960 18 C -0.397083 19 C -0.689372 20 C 0.617788 21 C -0.087878 22 C -0.118842 23 C 0.823053 24 C -0.291385 25 C 0.124712 26 C 0.217016 27 C -0.012493 28 C -0.017235 29 C 0.071102 30 C -0.030890 31 C 0.273526 Electronic spatial extent (au): = 99953.4682 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4642 Y= 0.8080 Z= -2.9798 Tot= 11.8726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.7865 YY= -195.9964 ZZ= -235.4981 XY= -94.3978 XZ= -85.1715 YZ= -4.3555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6405 YY= 15.4306 ZZ= -24.0711 XY= -94.3978 XZ= -85.1715 YZ= -4.3555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -299.3735 YYY= -5130.2608 ZZZ= -3961.4553 XYY= -982.4223 XXY= -1695.2009 XXZ= -1211.8286 XZZ= -963.6381 YZZ= -1567.2583 YYZ= -1190.7478 XYZ= -530.6477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4101.0839 YYYY= -94304.3856 ZZZZ= -59957.6158 XXXY= -2215.0161 XXXZ= -2773.2944 YYYX= -11523.3345 YYYZ= -27117.2319 ZZZX= -12116.8831 ZZZY= -24135.5774 XXYY= -16311.8033 XXZZ= -10890.9321 YYZZ= -21819.5474 XXYZ= -8426.0561 YYXZ= -4702.6619 ZZXY= -5226.7499 N-N= 3.126920344705D+03 E-N=-1.046060156472D+04 KE= 1.789530005167D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\25-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S,0 ,-2.963066,7.943621,6.660928\F,0,-2.017623,10.800391,2.891139\F,0,2.34 3912,9.54102,-0.062684\O,0,1.107461,8.410664,4.434438\N,0,1.136161,11. 165363,5.059636\N,0,2.178859,10.894563,5.869993\N,0,2.71244,12.542354, 4.419283\N,0,-0.481844,7.355704,6.489843\N,0,3.710812,4.230068,12.0447 53\C,0,3.096946,11.744485,5.450742\C,0,1.473365,12.143675,4.199517\C,0 ,-0.086392,10.390973,5.135928\C,0,-0.045359,9.171866,4.179308\C,0,-1.3 29331,8.30512,4.363564\C,0,-1.300554,7.076327,3.444778\C,0,-1.461623,7 .858342,5.796294\C,0,-2.194854,7.254244,8.033327\C,0,-0.875565,7.01329 8,7.768698\C,0,2.937373,4.703015,11.324606\C,0,0.107869,6.426487,8.697 197\C,0,-0.14241,6.376767,10.074656\C,0,0.779875,5.809652,10.939789\C, 0,1.97571,5.289865,10.430402\C,0,2.242096,5.342168,9.058072\C,0,1.3103 05,5.908358,8.200773\C,0,0.057524,9.665802,2.741239\C,0,1.171723,9.358 323,1.961511\C,0,1.260258,9.850196,0.668259\C,0,0.278749,10.647979,0.1 02636\C,0,-0.837669,10.960985,0.871642\C,0,-0.925919,10.46806,2.162618 \H,0,4.074895,11.795124,5.907744\H,0,0.791979,12.527165,3.452292\H,0,0 .984168,7.98436,5.301525\H,0,-2.195673,8.924086,4.116273\H,0,-2.75151, 7.048832,8.935525\H,0,-1.056112,6.799175,10.478816\H,0,0.585219,5.7742 33,12.005612\H,0,3.171175,4.938511,8.671772\H,0,1.505893,5.946653,7.13 5448\H,0,1.964078,8.743455,2.368303\H,0,0.391085,11.011751,-0.911544\H ,0,-1.638644,11.58102,0.486659\H,0,-0.933305,11.037687,4.900446\H,0,-0 .173308,10.049977,6.169143\H,0,-0.411232,6.47819,3.65365\H,0,-2.187168 ,6.460182,3.608847\H,0,-1.28013,7.382871,2.396569\\Version=ES64L-G16Re vA.03\HF=-1795.3298373\RMSD=4.739e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 2 days 6 hours 55 minutes 22.7 seconds. Elapsed time: 0 days 13 hours 45 minutes 8.9 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 25 12:34:09 2024.