Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_toluene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-34403.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= 34405. 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 8-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=tol uene) ---------------------------------------------------------------------- 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=13,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=13/2; 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; ------------------------------------------- Isavuconazole_GALJUC_2113413_opt_toluene_UV ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93922 8.04733 6.74012 F -2.01061 10.80055 2.73416 F 2.40505 9.31624 -0.07538 O 1.115 8.45582 4.46613 N 1.10663 11.27965 5.07406 N 2.08864 11.09549 5.99675 N 2.65574 12.74967 4.56315 N -0.47741 7.3689 6.5119 N 3.72397 4.0603 11.97537 C 2.99082 11.99542 5.64658 C 1.46809 12.27206 4.23242 C -0.10231 10.47151 5.09608 C -0.04028 9.21609 4.16795 C -1.33782 8.35003 4.3918 C -1.38387 7.1178 3.46542 C -1.44858 7.90742 5.83185 C -2.15523 7.32618 8.09794 C -0.84805 7.03652 7.8034 C 2.95664 4.56617 11.27379 C 0.13344 6.41126 8.70735 C -0.08888 6.34919 10.09263 C 0.83013 5.74496 10.93605 C 2.00597 5.18994 10.40764 C 2.24353 5.25359 9.02725 C 1.316 5.85887 8.19154 C 0.07742 9.64557 2.70118 C 1.19906 9.28403 1.9479 C 1.30308 9.68509 0.62679 C 0.33416 10.4441 -0.00742 C -0.78826 10.8131 0.72903 C -0.89076 10.41201 2.05014 H 3.91459 12.11579 6.19173 H 0.84751 12.61058 3.41762 H 0.9606 8.00712 5.3173 H -2.19936 8.98183 4.16992 H -2.70007 7.1438 9.0101 H -0.97986 6.78993 10.52238 H 0.64835 5.70676 12.00274 H 3.15063 4.82815 8.61654 H 1.50163 5.90099 7.12676 H 1.98118 8.693 2.40189 H 0.45388 10.73728 -1.04223 H -1.58073 11.40549 0.28975 H -0.94778 11.10268 4.82427 H -0.23097 10.14996 6.12809 H -0.51602 6.47759 3.62867 H -2.28577 6.53486 3.66306 H -1.39925 7.42232 2.41779 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939223 8.047333 6.740122 2 9 0 -2.010607 10.800554 2.734155 3 9 0 2.405051 9.316243 -0.075375 4 8 0 1.115002 8.455824 4.466126 5 7 0 1.106628 11.279655 5.074062 6 7 0 2.088638 11.095488 5.996747 7 7 0 2.655735 12.749671 4.563145 8 7 0 -0.477408 7.368904 6.511904 9 7 0 3.723968 4.060304 11.975368 10 6 0 2.990817 11.995421 5.646584 11 6 0 1.468086 12.272064 4.232423 12 6 0 -0.102313 10.471513 5.096082 13 6 0 -0.040283 9.216090 4.167952 14 6 0 -1.337819 8.350027 4.391803 15 6 0 -1.383868 7.117802 3.465417 16 6 0 -1.448583 7.907422 5.831849 17 6 0 -2.155234 7.326178 8.097945 18 6 0 -0.848050 7.036521 7.803403 19 6 0 2.956642 4.566170 11.273787 20 6 0 0.133435 6.411257 8.707347 21 6 0 -0.088880 6.349188 10.092630 22 6 0 0.830128 5.744957 10.936054 23 6 0 2.005975 5.189935 10.407644 24 6 0 2.243534 5.253592 9.027250 25 6 0 1.315998 5.858866 8.191542 26 6 0 0.077416 9.645569 2.701183 27 6 0 1.199061 9.284032 1.947899 28 6 0 1.303082 9.685085 0.626794 29 6 0 0.334164 10.444103 -0.007423 30 6 0 -0.788255 10.813099 0.729026 31 6 0 -0.890759 10.412014 2.050139 32 1 0 3.914587 12.115791 6.191732 33 1 0 0.847514 12.610581 3.417621 34 1 0 0.960595 8.007116 5.317298 35 1 0 -2.199359 8.981831 4.169922 36 1 0 -2.700065 7.143802 9.010098 37 1 0 -0.979858 6.789926 10.522377 38 1 0 0.648351 5.706763 12.002742 39 1 0 3.150627 4.828147 8.616538 40 1 0 1.501633 5.900987 7.126763 41 1 0 1.981177 8.692998 2.401885 42 1 0 0.453883 10.737284 -1.042227 43 1 0 -1.580734 11.405494 0.289746 44 1 0 -0.947780 11.102684 4.824272 45 1 0 -0.230972 10.149959 6.128090 46 1 0 -0.516015 6.477586 3.628673 47 1 0 -2.285769 6.534863 3.663059 48 1 0 -1.399250 7.422319 2.417790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948770 0.000000 3 F 8.753422 5.440099 0.000000 4 O 4.666333 4.273981 4.798935 0.000000 5 N 5.439905 3.927067 5.661942 2.888543 0.000000 6 N 5.926486 5.247409 6.335337 3.202904 1.360003 7 N 7.625927 5.377640 5.776430 4.562937 2.195841 8 N 2.563763 5.329006 7.449359 2.811116 4.457638 9 N 9.364951 12.795169 13.213056 9.083833 10.324608 10 C 7.207538 5.909669 6.345229 4.176232 2.095297 11 C 6.600097 4.063429 5.307721 3.839658 1.350512 12 C 4.077692 3.054268 5.862209 2.437561 1.454344 13 C 4.047951 2.906626 4.898522 1.414778 2.528782 14 C 2.858447 3.034061 5.907481 2.456226 3.876018 15 C 3.742573 3.806601 5.632607 3.006006 5.109925 16 C 1.751155 4.275721 7.192396 2.955996 4.298290 17 C 1.725800 6.392374 9.568684 5.016040 5.950932 18 C 2.554469 6.420028 8.823545 4.123762 5.410569 19 C 8.211811 11.681884 12.315475 8.053899 9.323627 20 C 3.998493 7.716338 9.525513 4.809541 6.152167 21 C 4.716721 8.812199 10.881702 6.127381 7.136159 22 C 6.092191 10.044898 11.682724 7.020678 8.066739 23 C 6.787520 10.319613 11.272948 6.838238 8.144975 24 C 6.316400 9.405825 9.969403 5.686099 7.296142 25 C 5.000291 8.078964 9.026705 4.545692 6.256794 26 C 5.288431 2.386403 3.638078 2.367932 3.059423 27 C 6.451374 3.635933 2.355650 2.652256 3.709980 28 C 7.619197 4.082374 1.357727 4.035706 4.728577 29 C 7.873305 3.625087 2.359080 4.957379 5.207335 30 C 6.957686 2.348371 3.617298 4.810930 4.763150 31 C 5.637718 1.368540 4.071964 3.699561 3.726455 32 H 7.989230 6.985171 7.028001 4.920442 3.135752 33 H 6.797178 3.451402 5.047733 4.293357 2.140631 34 H 4.151461 4.827418 5.734212 0.974512 3.284814 35 H 2.833128 2.324824 6.271760 3.368888 4.126380 36 H 2.454864 7.296208 10.645540 6.076497 6.862111 37 H 4.441355 8.820657 11.408428 6.621316 7.361741 38 H 6.785582 10.905204 12.727736 8.035899 8.903581 39 H 7.139354 9.844309 9.810619 5.876200 7.638653 40 H 4.947474 7.458994 8.021903 3.708863 5.770587 41 H 6.591473 4.526205 2.589386 2.251133 3.820492 42 H 8.905839 4.509853 2.600234 5.998674 6.174887 43 H 7.397979 2.554580 4.514949 5.780112 5.488846 44 H 4.119648 2.364207 6.199951 3.374790 2.077091 45 H 3.482850 3.887052 6.791662 2.728345 2.043615 46 H 4.244662 4.660689 5.505504 2.697215 5.270862 47 H 3.490399 4.374322 6.611789 3.987512 6.001028 48 H 4.630844 3.447654 4.927020 3.403715 5.311708 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 4.553834 6.524331 0.000000 9 N 9.376141 11.471149 7.645118 0.000000 10 C 1.321522 1.361989 5.846539 10.176301 0.000000 11 C 2.209583 1.322118 5.746474 11.509787 2.096448 12 C 2.449655 3.616746 3.430952 10.152271 3.491819 13 C 3.377711 4.462161 3.016171 10.085012 4.370195 14 C 4.674827 5.944300 2.489526 10.076402 5.796591 15 C 5.855588 7.017218 3.188386 10.385449 6.905543 16 C 4.764755 6.473207 1.302174 8.904966 6.037742 17 C 6.052535 8.065638 2.309210 7.763077 7.368368 18 C 5.325726 7.444183 1.384133 6.867788 6.631701 19 C 8.439939 10.587396 6.505655 1.156246 9.319890 20 C 5.754319 7.981973 2.471879 5.394337 6.979670 21 C 6.636656 8.892373 3.743310 4.829234 7.818683 22 C 7.389776 9.644316 4.890803 3.506072 8.468493 23 C 7.371459 9.577576 5.108022 2.585599 8.363746 24 C 6.582985 8.734377 4.266736 3.508136 7.578891 25 C 5.730297 7.902111 2.884043 4.832234 6.851214 26 C 4.124078 4.444106 4.473548 11.423792 4.762887 27 C 4.523924 4.579527 5.225744 11.585017 4.923646 28 C 5.607382 5.168773 6.570339 12.895309 5.777923 29 C 6.289081 5.620981 7.253766 13.993961 6.436784 30 C 6.008755 5.505620 6.738010 13.872296 6.313608 31 C 4.991959 4.935328 5.416523 12.655042 5.523425 32 H 2.100744 2.153789 6.474957 9.918551 1.079364 33 H 3.238485 2.145049 6.229381 12.434479 3.152847 34 H 3.357406 5.092551 1.975412 8.218482 4.487405 35 H 5.117788 6.158180 3.324384 10.965045 6.180630 36 H 6.901288 8.937883 3.351395 7.718095 8.199852 37 H 6.959516 9.178701 4.083083 5.629209 8.163136 38 H 8.196631 10.439337 5.846311 3.488696 9.243112 39 H 6.875368 8.912096 4.903832 3.492856 7.759896 40 H 5.348304 7.403280 2.539574 5.642327 6.445985 41 H 4.325106 4.645715 4.968916 10.777326 4.738506 42 H 7.235184 6.349650 8.323352 14.991107 7.263548 43 H 6.791926 6.165746 7.498442 14.786664 7.067022 44 H 3.254932 3.970652 4.124374 11.070615 4.121374 45 H 2.508359 4.188154 2.818211 9.322881 3.743996 46 H 5.806635 7.090295 3.018105 9.668921 6.842247 47 H 6.736530 7.990773 3.475876 10.551534 7.848212 48 H 6.202134 7.030372 4.196953 11.353317 7.114145 11 12 13 14 15 11 C 0.000000 12 C 2.540481 0.000000 13 C 3.408564 1.562485 0.000000 14 C 4.825026 2.554053 1.575999 0.000000 15 C 5.940400 3.943200 2.588743 1.542300 0.000000 16 C 5.487734 2.988036 2.542533 1.510596 2.495534 17 C 7.247930 4.808201 4.846610 3.930893 4.700930 18 C 6.747392 4.436765 4.315033 3.688385 4.371708 19 C 10.544070 9.077132 9.005343 8.951071 9.290936 20 C 7.493684 5.438979 5.338855 4.954527 5.502658 21 C 8.476239 6.477595 6.582044 6.169492 6.796154 22 C 9.378101 7.570670 7.655951 7.369776 7.911820 23 C 9.411654 7.781557 7.702652 7.573472 7.962551 24 C 8.535258 6.941454 6.673079 6.625811 6.896906 25 C 7.538359 5.733236 5.412922 5.261810 5.586632 26 C 3.343222 2.539690 1.532879 2.557248 3.018114 27 C 3.770910 3.607595 2.543467 3.644282 3.696882 28 C 4.440748 4.750594 3.816331 4.788740 4.676369 29 C 4.754315 5.122209 4.368293 5.151104 5.106518 30 C 4.415138 4.433777 3.864727 4.447997 4.636573 31 C 3.712991 3.146896 2.576563 3.151990 3.619116 32 H 3.138261 4.476559 5.305181 6.708837 7.777295 33 H 1.078706 2.880107 3.588001 4.886413 5.928910 34 H 4.429930 2.692947 1.945346 2.501367 3.117186 35 H 4.927443 2.733958 2.171748 1.091173 2.153127 36 H 8.154675 5.756865 5.900440 4.963803 5.698819 37 H 8.695389 6.615803 6.866425 6.336086 7.076116 38 H 10.205538 8.424268 8.612405 8.298079 8.888580 39 H 8.801324 7.404243 7.016115 7.099167 7.234515 40 H 6.997782 5.252239 4.703400 4.641152 4.817905 41 H 4.052634 3.842232 2.734761 3.884989 3.864695 42 H 5.586241 6.169184 5.450156 6.199829 6.066039 43 H 5.058750 5.114579 4.712426 5.120718 5.339283 44 H 2.748480 1.089528 2.193979 2.813589 4.232723 45 H 3.314164 1.088573 2.179590 2.734878 4.196781 46 H 6.154441 4.275031 2.831351 2.182605 1.090733 47 H 6.879759 4.724219 3.533568 2.173591 1.091927 48 H 5.918998 4.260619 2.850872 2.182004 1.091096 16 17 18 19 20 16 C 0.000000 17 C 2.443848 0.000000 18 C 2.237439 1.370907 0.000000 19 C 7.757877 6.620792 5.711557 0.000000 20 C 3.606907 2.538987 1.473561 4.238096 0.000000 21 C 4.736152 3.033661 2.507853 3.721490 1.404381 22 C 5.993470 4.412200 3.781259 2.454723 2.428265 23 C 6.344809 5.216695 4.282220 1.429354 2.808744 24 C 5.557439 4.950594 3.772867 2.455199 2.427971 25 C 4.172246 3.769777 2.494118 3.723306 1.403441 26 C 3.892415 6.284054 5.804849 10.372067 6.821871 27 C 4.897973 7.273758 6.597643 10.598089 7.421491 28 C 6.150150 8.564023 7.946444 11.928789 8.796668 29 C 6.611357 9.034132 8.603386 12.988194 9.604757 30 C 5.909128 8.266088 8.019534 12.815630 9.158566 31 C 4.570063 6.906319 6.670519 11.578086 7.834121 32 H 6.826674 7.963465 7.146970 9.151050 7.291580 33 H 5.763702 7.671170 7.292473 11.440293 8.180631 34 H 2.465530 4.231319 3.223968 7.162686 3.837107 35 H 2.116606 4.262921 4.337332 9.825849 5.712968 36 H 3.500084 1.078019 2.213048 6.615649 2.942278 37 H 4.844539 2.747170 2.733313 4.583202 2.162671 38 H 6.878950 5.072478 4.652088 2.675918 3.408970 39 H 6.195899 5.887381 4.639776 2.677169 3.408509 40 H 3.795571 4.043147 2.695977 4.593103 2.151880 41 H 4.913760 7.170997 6.318610 9.833254 6.955526 42 H 7.673358 10.098806 9.676562 14.001095 10.671054 43 H 6.555065 8.828298 8.722373 13.711794 9.936639 44 H 3.387582 5.141680 5.041711 9.978315 6.185207 45 H 2.568912 3.944218 3.589005 8.235155 4.556671 46 H 2.787131 4.835446 4.225047 8.611656 5.120460 47 H 2.699713 4.506821 4.411479 9.448905 5.595772 48 H 3.448704 5.731048 5.427475 10.274243 6.552091 21 22 23 24 25 21 C 0.000000 22 C 1.386014 0.000000 23 C 2.414854 1.403525 0.000000 24 C 2.788462 2.425425 1.402132 0.000000 25 C 2.414173 2.789514 2.415501 1.387475 0.000000 26 C 8.094892 9.143000 9.108323 8.000041 6.783601 27 C 8.752642 9.666855 9.432922 8.212952 7.122395 28 C 10.132513 11.046680 10.787282 9.544121 8.477354 29 C 10.906804 11.920052 11.784518 10.593036 9.445180 30 C 10.396764 11.510371 11.537042 10.438409 9.201166 31 C 9.046061 10.183435 10.271761 9.225681 7.957246 32 H 8.031094 8.521150 8.329718 7.610674 7.064065 33 H 9.199871 10.181549 10.260041 9.356393 8.282237 34 H 5.162743 6.058449 5.911087 4.794953 3.605907 35 H 6.816407 8.089233 8.424517 7.565230 6.187412 36 H 2.936252 4.257738 5.283705 5.292670 4.295330 37 H 1.082947 2.130525 3.389444 3.871173 3.401561 38 H 2.145867 1.082740 2.157450 3.406395 3.872226 39 H 3.871281 3.406671 2.156196 1.082823 2.146827 40 H 3.395141 3.871171 3.394722 2.140418 1.081660 41 H 8.302177 9.102082 8.738664 7.469525 6.480347 42 H 11.980610 12.982454 12.817239 11.604658 10.478774 43 H 11.130516 12.296252 12.404415 11.349665 10.079411 44 H 7.147659 8.319860 8.652128 7.877905 6.630296 45 H 5.493963 6.606549 6.922453 6.205056 5.006439 46 H 6.479326 7.466369 7.346627 6.185298 4.955690 47 H 6.797071 7.951680 8.106622 7.136581 5.825535 48 H 7.859507 8.963509 8.967545 7.852274 6.569107 26 27 28 29 30 26 C 0.000000 27 C 1.398654 0.000000 28 C 2.409753 1.384551 0.000000 29 C 2.835511 2.432508 1.384609 0.000000 30 C 2.449881 2.788032 2.378352 1.392243 0.000000 31 C 1.395944 2.377003 2.714272 2.394792 1.384455 32 H 5.745416 5.779538 6.610357 7.351428 7.324950 33 H 3.146050 3.653710 4.068757 4.085105 3.624255 34 H 3.210699 3.611126 4.993366 5.889310 5.655463 35 H 2.789524 4.071605 5.031443 5.099724 4.145422 36 H 7.333188 8.346162 9.631360 10.070463 9.257155 37 H 8.393069 9.191840 10.560129 11.223028 10.589257 38 H 10.117270 10.686440 12.069296 12.914533 12.459341 39 H 8.224573 8.254348 9.530964 10.669776 10.655857 40 H 5.969594 6.193317 7.523857 8.538120 8.384716 41 H 2.149716 1.080338 2.143595 3.403496 3.868209 42 H 3.917485 3.407064 2.147997 1.082177 2.164715 43 H 3.414942 3.870056 3.374878 2.163196 1.082553 44 H 2.771591 4.023673 4.969385 5.042062 4.108570 45 H 3.477528 4.502091 5.730069 6.168502 5.468109 46 H 3.353880 3.693593 4.754833 5.447684 5.222905 47 H 4.023225 4.758544 5.658856 5.968136 5.399482 48 H 2.683970 3.230788 3.953527 4.244710 3.837008 31 32 33 34 35 31 C 0.000000 32 H 6.568638 0.000000 33 H 3.118541 4.165027 0.000000 34 H 4.459302 5.135359 4.981310 0.000000 35 H 2.872514 7.161687 4.797626 3.500264 0.000000 36 H 7.899103 8.741709 8.587595 5.270912 5.201573 37 H 9.214460 8.430594 9.364661 5.686805 6.829738 38 H 11.115869 9.247258 11.018470 7.077025 8.954808 39 H 9.519977 7.718360 9.638431 5.078097 8.102335 40 H 7.200348 6.732044 7.694430 2.828898 5.650827 41 H 3.365525 5.460451 4.202900 3.164120 4.548215 42 H 3.387712 8.136763 4.853291 6.939318 6.106374 43 H 2.135896 8.095463 4.139109 6.579028 4.616558 44 H 2.859386 5.151596 2.734136 3.669811 2.548066 45 H 4.139284 4.588486 3.816338 2.582439 3.012224 46 H 4.255811 7.615042 6.286285 2.715013 3.065590 47 H 4.424914 8.716958 6.840472 3.929747 2.500406 48 H 3.054833 8.031699 5.741574 3.783914 2.478350 36 37 38 39 40 36 H 0.000000 37 H 2.317613 0.000000 38 H 4.715176 2.452710 0.000000 39 H 6.304581 4.953959 4.301131 0.000000 40 H 4.769256 4.298628 4.953886 2.467711 0.000000 41 H 8.245151 8.850526 10.142509 7.411248 5.509062 42 H 11.131475 12.303549 13.982674 11.639677 9.550913 43 H 9.770336 11.241497 13.215091 11.618207 9.302977 44 H 6.021992 7.146280 9.121076 8.399288 6.193443 45 H 4.841422 5.582151 7.418001 6.778589 4.696065 46 H 5.845824 6.916347 8.489697 6.406536 4.079216 47 H 5.397525 6.987181 8.879478 7.550115 5.171408 48 H 6.725193 8.140033 9.950232 8.115145 5.736201 41 42 43 44 45 41 H 0.000000 42 H 4.286448 0.000000 43 H 4.950351 2.521968 0.000000 44 H 4.500370 6.042680 4.588491 0.000000 45 H 4.571755 7.226854 6.122458 1.766760 0.000000 46 H 3.556547 6.395548 6.047011 4.796604 4.451366 47 H 4.945193 6.877918 5.966520 4.899349 4.833993 48 H 3.611394 5.137588 4.519645 4.420415 4.750918 46 47 48 46 H 0.000000 47 H 1.771014 0.000000 48 H 1.771683 1.767538 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): 0.2262990 0.0706539 0.0648515 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 3101.1357416388 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.32D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.18D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3607 1042. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2625 448. Error on total polarization charges = 0.01345 SCF Done: E(RB3LYP) = -1795.86180335 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0035 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 0.97466720D+02 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3607 1042. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2625 448. 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 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 10 New state 9 was old state 14 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 7 was old state 8 New state 8 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 No map to state 10 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 142 NMult 138 NNew 4 Iteration 8 Dimension 144 NMult 142 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 -1.8308 1.1464 -1.4861 6.8747 0.6913 2 -0.3767 0.2062 -0.1931 0.2217 0.0245 3 0.0652 -0.3936 0.9364 1.0361 0.1148 4 0.1379 -0.1553 0.2391 0.1003 0.0116 5 -0.0211 0.3923 -0.6068 0.5225 0.0609 6 0.2024 -0.3826 0.7823 0.7993 0.0980 7 0.1226 -0.0338 -0.0884 0.0240 0.0030 8 0.0450 -0.0655 -0.0929 0.0149 0.0019 9 -0.3637 0.2502 -0.0935 0.2036 0.0258 10 0.0865 0.0422 0.2568 0.0752 0.0096 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2763 -0.1726 0.2238 0.1562 0.6904 2 0.0627 -0.0340 0.0321 0.0061 0.0246 3 -0.0103 0.0654 -0.1556 0.0286 0.1148 4 -0.0240 0.0271 -0.0418 0.0031 0.0117 5 0.0029 -0.0688 0.1069 0.0162 0.0616 6 -0.0375 0.0706 -0.1448 0.0274 0.0992 7 -0.0223 0.0059 0.0172 0.0008 0.0030 8 -0.0083 0.0129 0.0175 0.0005 0.0019 9 0.0689 -0.0478 0.0178 0.0073 0.0258 10 -0.0159 -0.0062 -0.0493 0.0027 0.0095 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5027 4.4168 -3.3073 2 0.8208 0.7984 -0.8464 3 -3.1665 -0.8625 -0.1026 4 -0.9525 -0.4984 0.2601 5 2.6733 0.8399 0.2321 6 -2.8283 -0.4861 0.6314 7 0.0551 -0.8987 0.0581 8 0.2313 -0.1702 0.2150 9 1.2658 1.2521 -0.5402 10 -0.3946 0.2589 0.4820 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0156 -4.1979 7.4751 3.1197 4.9609 -0.2226 2 -0.0270 -0.8213 1.1247 0.7405 1.1016 -0.1910 3 -0.3387 1.8498 -3.9370 0.1321 -0.3619 -1.2730 4 -0.1003 0.7027 -1.1888 -0.2003 -0.4829 -0.1168 5 0.6436 -1.9913 1.5183 -0.3443 0.1526 0.9203 6 -0.1147 2.1817 -2.6495 -0.5036 -0.5187 -1.6771 7 -0.1605 -0.2494 -1.1290 0.1514 -0.8587 1.3017 8 -0.0241 0.4961 0.3370 -0.0393 0.0252 0.4270 9 0.3029 -1.2228 0.2423 0.7843 1.1418 -0.4854 10 -0.0788 -0.1435 -0.8458 -0.3837 0.0343 -1.0263 <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 1 121.6985 48.4254 -85.5505 28.1911 89.66 2 14.7683 -24.4040 -2.5872 -4.0743 91.47 3 -79.4135 174.6699 -128.9806 -11.2414 90.82 4 -5.9289 12.9940 -13.3729 -2.1026 91.46 5 -119.7964 145.5630 -127.7248 -33.9861 94.05 6 -31.1809 9.1145 -53.2077 -25.0914 92.31 7 6.4572 -60.8129 33.2500 -7.0352 102.28 8 1.0406 -1.8701 -0.4713 -0.4336 92.38 9 -1.7391 56.3240 11.7294 22.1048 83.59 10 -11.5727 -37.1233 -22.0133 -23.5698 122.85 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 7124.2223 -3580.6470 -3475.8241 22.5837 2 218.6214 -116.3980 -115.5648 -4.4471 3 146.1033 -240.0969 67.9105 -8.6944 4 92.8661 -54.7402 -43.9835 -1.9525 5 39.8909 -232.9948 99.5823 -31.1739 6 404.8155 -131.5227 -349.3085 -25.3385 7 -4.7733 -21.5046 3.6317 -7.5487 8 -7.3575 -7.8846 14.1182 -0.3746 9 325.5686 -221.5443 -35.7050 22.7731 10 24.1373 -7.7332 -87.5301 -23.7087 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5059 -0.1979 -0.3326 1.0363 0.6909 2 -0.0236 -0.0070 -0.0062 0.0368 0.0245 3 -0.0007 -0.0257 -0.1457 0.1721 0.1148 4 -0.0033 -0.0042 -0.0100 0.0175 0.0117 5 -0.0001 -0.0270 -0.0649 0.0919 0.0613 6 -0.0076 -0.0270 -0.1133 0.1479 0.0986 7 -0.0027 -0.0002 -0.0015 0.0044 0.0030 8 -0.0004 -0.0008 -0.0016 0.0028 0.0019 9 -0.0250 -0.0119 -0.0017 0.0387 0.0258 10 -0.0014 -0.0003 -0.0127 0.0143 0.0095 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1047 eV 302.05 nm f=0.6913 =0.000 113 -> 114 0.69949 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.71095865 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 4.5078 eV 275.04 nm f=0.0245 =0.000 109 -> 114 0.12273 112 -> 114 0.65303 113 -> 115 0.17490 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5217 eV 274.20 nm f=0.1148 =0.000 109 -> 114 0.32936 112 -> 114 -0.23916 113 -> 115 0.52747 113 -> 116 0.12713 113 -> 117 -0.16454 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7382 eV 261.67 nm f=0.0116 =0.000 111 -> 114 0.69654 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7598 eV 260.48 nm f=0.0609 =0.000 109 -> 114 0.41239 113 -> 115 -0.40046 113 -> 116 0.12375 113 -> 117 -0.34075 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0045 eV 247.75 nm f=0.0980 =0.000 106 -> 114 -0.13835 110 -> 114 0.47497 110 -> 118 0.12505 112 -> 115 -0.34394 112 -> 116 0.22670 113 -> 116 -0.16914 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0309 eV 246.44 nm f=0.0030 =0.000 110 -> 114 0.46365 110 -> 118 -0.15761 112 -> 115 0.29822 112 -> 116 -0.30183 113 -> 116 0.20709 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1253 eV 241.90 nm f=0.0019 =0.000 112 -> 115 -0.37704 113 -> 116 0.54297 113 -> 117 0.13407 113 -> 119 0.11791 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1634 eV 240.12 nm f=0.0258 =0.000 104 -> 114 0.19705 105 -> 114 0.41991 105 -> 115 0.12059 106 -> 114 -0.34242 107 -> 114 0.13654 109 -> 114 0.14646 110 -> 114 -0.17059 113 -> 116 -0.13988 113 -> 117 0.13677 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2010 eV 238.39 nm f=0.0096 =0.000 110 -> 118 0.13976 111 -> 115 -0.15777 112 -> 115 0.26703 112 -> 116 0.38913 112 -> 117 0.11657 113 -> 116 0.11490 113 -> 117 0.19702 113 -> 119 0.32999 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91055 -24.71328 -24.70204 -19.13607 -14.40973 Alpha occ. eigenvalues -- -14.34487 -14.34487 -14.32376 -14.31299 -10.28002 Alpha occ. eigenvalues -- -10.27499 -10.27490 -10.26828 -10.24420 -10.24142 Alpha occ. eigenvalues -- -10.23428 -10.23162 -10.22767 -10.22341 -10.22279 Alpha occ. eigenvalues -- -10.22070 -10.21947 -10.21763 -10.20963 -10.20861 Alpha occ. eigenvalues -- -10.20612 -10.20394 -10.20379 -10.20042 -10.19952 Alpha occ. eigenvalues -- -10.17889 -7.99579 -5.95850 -5.95493 -5.95226 Alpha occ. eigenvalues -- -1.24795 -1.23832 -1.08876 -1.05118 -0.99797 Alpha occ. eigenvalues -- -0.92610 -0.91554 -0.89536 -0.89394 -0.85614 Alpha occ. eigenvalues -- -0.83988 -0.82804 -0.81522 -0.79330 -0.78105 Alpha occ. eigenvalues -- -0.77396 -0.75540 -0.74690 -0.68992 -0.67679 Alpha occ. eigenvalues -- -0.66158 -0.65101 -0.64359 -0.63604 -0.62284 Alpha occ. eigenvalues -- -0.60915 -0.60744 -0.57777 -0.57630 -0.56248 Alpha occ. eigenvalues -- -0.55410 -0.55142 -0.53811 -0.53216 -0.51336 Alpha occ. eigenvalues -- -0.50512 -0.49774 -0.49601 -0.48801 -0.48169 Alpha occ. eigenvalues -- -0.47636 -0.47528 -0.46585 -0.45894 -0.45797 Alpha occ. eigenvalues -- -0.45205 -0.45027 -0.44498 -0.44385 -0.43850 Alpha occ. eigenvalues -- -0.43121 -0.42392 -0.41773 -0.41666 -0.40500 Alpha occ. eigenvalues -- -0.40091 -0.39514 -0.39259 -0.38657 -0.38169 Alpha occ. eigenvalues -- -0.37774 -0.37639 -0.36851 -0.36654 -0.35805 Alpha occ. eigenvalues -- -0.34910 -0.34272 -0.31686 -0.31501 -0.30418 Alpha occ. eigenvalues -- -0.30257 -0.29931 -0.29189 -0.28738 -0.28302 Alpha occ. eigenvalues -- -0.27334 -0.26327 -0.24927 Alpha virt. eigenvalues -- -0.08425 -0.05696 -0.04576 -0.03856 -0.02742 Alpha virt. eigenvalues -- -0.02337 -0.01788 -0.01112 -0.00416 0.00028 Alpha virt. eigenvalues -- 0.00285 0.00478 0.00825 0.01137 0.01599 Alpha virt. eigenvalues -- 0.01681 0.02074 0.02195 0.02347 0.02608 Alpha virt. eigenvalues -- 0.02797 0.03193 0.03841 0.03963 0.04232 Alpha virt. eigenvalues -- 0.04725 0.04960 0.05083 0.05368 0.05761 Alpha virt. eigenvalues -- 0.06076 0.06348 0.06833 0.07054 0.07177 Alpha virt. eigenvalues -- 0.07451 0.07801 0.07803 0.08081 0.08422 Alpha virt. eigenvalues -- 0.08589 0.08800 0.09391 0.09486 0.09645 Alpha virt. eigenvalues -- 0.09837 0.10060 0.10166 0.10359 0.10491 Alpha virt. eigenvalues -- 0.10743 0.11125 0.11283 0.11668 0.11761 Alpha virt. eigenvalues -- 0.11880 0.12093 0.12207 0.12273 0.12390 Alpha virt. eigenvalues -- 0.12635 0.12764 0.12907 0.12950 0.13216 Alpha virt. eigenvalues -- 0.13537 0.13725 0.13792 0.14092 0.14444 Alpha virt. eigenvalues -- 0.14500 0.14578 0.14976 0.15233 0.15389 Alpha virt. eigenvalues -- 0.15453 0.15608 0.15879 0.16090 0.16349 Alpha virt. eigenvalues -- 0.16665 0.16801 0.16909 0.17172 0.17472 Alpha virt. eigenvalues -- 0.17758 0.18109 0.18169 0.18352 0.18439 Alpha virt. eigenvalues -- 0.18720 0.18922 0.19171 0.19436 0.19810 Alpha virt. eigenvalues -- 0.20058 0.20206 0.20252 0.20537 0.20616 Alpha virt. eigenvalues -- 0.21318 0.21413 0.21672 0.21843 0.22100 Alpha virt. eigenvalues -- 0.22447 0.22691 0.22697 0.23068 0.23233 Alpha virt. eigenvalues -- 0.23751 0.23942 0.24019 0.24179 0.24453 Alpha virt. eigenvalues -- 0.24481 0.24540 0.25021 0.25146 0.25398 Alpha virt. eigenvalues -- 0.25665 0.25757 0.25864 0.26259 0.26389 Alpha virt. eigenvalues -- 0.26512 0.26677 0.26871 0.27056 0.27208 Alpha virt. eigenvalues -- 0.27362 0.27594 0.27672 0.28030 0.28145 Alpha virt. eigenvalues -- 0.28531 0.28804 0.29114 0.29136 0.29293 Alpha virt. eigenvalues -- 0.29753 0.29826 0.29966 0.30354 0.30611 Alpha virt. eigenvalues -- 0.30723 0.30905 0.30984 0.31376 0.31764 Alpha virt. eigenvalues -- 0.32145 0.32442 0.32795 0.32930 0.33024 Alpha virt. eigenvalues -- 0.33392 0.33776 0.33869 0.34316 0.34371 Alpha virt. eigenvalues -- 0.34986 0.35023 0.35503 0.35610 0.35997 Alpha virt. eigenvalues -- 0.36344 0.37037 0.37237 0.37517 0.37744 Alpha virt. eigenvalues -- 0.37997 0.38105 0.38792 0.38827 0.39262 Alpha virt. eigenvalues -- 0.39668 0.39906 0.40225 0.40331 0.40537 Alpha virt. eigenvalues -- 0.40701 0.40891 0.41452 0.41512 0.41950 Alpha virt. eigenvalues -- 0.42504 0.42823 0.42969 0.43376 0.43758 Alpha virt. eigenvalues -- 0.44035 0.44274 0.44326 0.45123 0.45467 Alpha virt. eigenvalues -- 0.45802 0.46024 0.46265 0.46397 0.46853 Alpha virt. eigenvalues -- 0.47037 0.47316 0.47834 0.48035 0.48130 Alpha virt. eigenvalues -- 0.48594 0.48846 0.49097 0.49730 0.49988 Alpha virt. eigenvalues -- 0.50110 0.50454 0.50900 0.51222 0.51498 Alpha virt. eigenvalues -- 0.52110 0.52507 0.52545 0.53183 0.53809 Alpha virt. eigenvalues -- 0.53872 0.54300 0.54587 0.55104 0.55154 Alpha virt. eigenvalues -- 0.55463 0.55633 0.56612 0.56755 0.57151 Alpha virt. eigenvalues -- 0.57499 0.58169 0.58296 0.58502 0.58791 Alpha virt. eigenvalues -- 0.59125 0.59451 0.59594 0.60116 0.60560 Alpha virt. eigenvalues -- 0.60738 0.60949 0.61392 0.61848 0.62281 Alpha virt. eigenvalues -- 0.62586 0.62800 0.63216 0.63677 0.63946 Alpha virt. eigenvalues -- 0.64005 0.64329 0.64718 0.65073 0.65422 Alpha virt. eigenvalues -- 0.65754 0.65982 0.66225 0.66469 0.66917 Alpha virt. eigenvalues -- 0.67159 0.67695 0.68024 0.68190 0.68428 Alpha virt. eigenvalues -- 0.68709 0.69384 0.69596 0.69841 0.70600 Alpha virt. eigenvalues -- 0.71062 0.71578 0.71733 0.71923 0.72483 Alpha virt. eigenvalues -- 0.72678 0.72752 0.73054 0.73135 0.73534 Alpha virt. eigenvalues -- 0.73839 0.74363 0.74590 0.75025 0.75173 Alpha virt. eigenvalues -- 0.75565 0.75892 0.76295 0.76566 0.76921 Alpha virt. eigenvalues -- 0.77028 0.77308 0.77777 0.77824 0.78458 Alpha virt. eigenvalues -- 0.78576 0.78992 0.79561 0.79767 0.79963 Alpha virt. eigenvalues -- 0.80411 0.80673 0.80852 0.81447 0.81508 Alpha virt. eigenvalues -- 0.81989 0.82293 0.82702 0.83189 0.83411 Alpha virt. eigenvalues -- 0.83710 0.84054 0.84676 0.85010 0.85656 Alpha virt. eigenvalues -- 0.85827 0.86309 0.86566 0.86897 0.87068 Alpha virt. eigenvalues -- 0.87498 0.87817 0.87987 0.88244 0.88678 Alpha virt. eigenvalues -- 0.88994 0.89227 0.89395 0.89628 0.89948 Alpha virt. eigenvalues -- 0.90341 0.90770 0.91244 0.91548 0.91763 Alpha virt. eigenvalues -- 0.91937 0.92600 0.92779 0.93259 0.93346 Alpha virt. eigenvalues -- 0.93813 0.94026 0.94334 0.94613 0.94946 Alpha virt. eigenvalues -- 0.95316 0.95753 0.96358 0.96780 0.97063 Alpha virt. eigenvalues -- 0.97304 0.98018 0.98249 0.98706 0.98732 Alpha virt. eigenvalues -- 0.98976 0.99293 0.99606 1.00356 1.01008 Alpha virt. eigenvalues -- 1.01313 1.01448 1.01766 1.02261 1.02730 Alpha virt. eigenvalues -- 1.03294 1.03763 1.04151 1.04303 1.04898 Alpha virt. eigenvalues -- 1.05187 1.05649 1.06283 1.06723 1.07011 Alpha virt. eigenvalues -- 1.07735 1.08273 1.08747 1.09406 1.09535 Alpha virt. eigenvalues -- 1.09744 1.10531 1.10701 1.11103 1.11499 Alpha virt. eigenvalues -- 1.12260 1.13046 1.13951 1.14242 1.14795 Alpha virt. eigenvalues -- 1.15521 1.15907 1.16093 1.16995 1.17336 Alpha virt. eigenvalues -- 1.17579 1.17898 1.18844 1.18956 1.19404 Alpha virt. eigenvalues -- 1.19888 1.20268 1.21303 1.21823 1.22039 Alpha virt. eigenvalues -- 1.22504 1.22925 1.23424 1.24355 1.24619 Alpha virt. eigenvalues -- 1.25186 1.25562 1.25658 1.26680 1.27230 Alpha virt. eigenvalues -- 1.27867 1.28717 1.29031 1.29711 1.30125 Alpha virt. eigenvalues -- 1.30465 1.31402 1.32024 1.32733 1.32867 Alpha virt. eigenvalues -- 1.33540 1.34079 1.34247 1.35199 1.35972 Alpha virt. eigenvalues -- 1.36171 1.37294 1.37930 1.38168 1.38719 Alpha virt. eigenvalues -- 1.39329 1.40271 1.40376 1.41238 1.41589 Alpha virt. eigenvalues -- 1.42280 1.42641 1.42870 1.43298 1.43721 Alpha virt. eigenvalues -- 1.44167 1.44397 1.44777 1.45504 1.46384 Alpha virt. eigenvalues -- 1.46701 1.47203 1.48263 1.48450 1.48907 Alpha virt. eigenvalues -- 1.49520 1.50098 1.50663 1.51348 1.51787 Alpha virt. eigenvalues -- 1.52393 1.52539 1.53243 1.55043 1.55322 Alpha virt. eigenvalues -- 1.55683 1.56203 1.56639 1.57338 1.58049 Alpha virt. eigenvalues -- 1.59152 1.59418 1.59998 1.61188 1.62106 Alpha virt. eigenvalues -- 1.63023 1.63860 1.65622 1.66007 1.66121 Alpha virt. eigenvalues -- 1.67196 1.67387 1.67801 1.69705 1.70059 Alpha virt. eigenvalues -- 1.70300 1.71483 1.71745 1.72732 1.73113 Alpha virt. eigenvalues -- 1.74745 1.75207 1.76851 1.77092 1.78175 Alpha virt. eigenvalues -- 1.78924 1.79239 1.79463 1.80967 1.81223 Alpha virt. eigenvalues -- 1.82646 1.83212 1.84188 1.84605 1.85326 Alpha virt. eigenvalues -- 1.86401 1.86895 1.87370 1.87821 1.88996 Alpha virt. eigenvalues -- 1.89363 1.89696 1.91941 1.92908 1.94411 Alpha virt. eigenvalues -- 1.95100 1.95719 1.97280 1.98031 1.98624 Alpha virt. eigenvalues -- 1.98853 2.00436 2.00621 2.01714 2.03257 Alpha virt. eigenvalues -- 2.04059 2.04697 2.04930 2.05191 2.06264 Alpha virt. eigenvalues -- 2.06591 2.07268 2.08441 2.08803 2.09882 Alpha virt. eigenvalues -- 2.10226 2.11778 2.13179 2.14479 2.15017 Alpha virt. eigenvalues -- 2.15528 2.16977 2.17154 2.17876 2.18722 Alpha virt. eigenvalues -- 2.19599 2.22250 2.23533 2.24151 2.25461 Alpha virt. eigenvalues -- 2.26678 2.27858 2.28519 2.29463 2.30444 Alpha virt. eigenvalues -- 2.31583 2.32791 2.33896 2.35050 2.35413 Alpha virt. eigenvalues -- 2.36485 2.37416 2.38443 2.39461 2.39864 Alpha virt. eigenvalues -- 2.41377 2.42920 2.43945 2.44413 2.45537 Alpha virt. eigenvalues -- 2.46887 2.48063 2.48393 2.49379 2.51310 Alpha virt. eigenvalues -- 2.52180 2.52428 2.52949 2.53874 2.54362 Alpha virt. eigenvalues -- 2.55953 2.57394 2.58998 2.59472 2.60631 Alpha virt. eigenvalues -- 2.61670 2.63527 2.64552 2.65181 2.65934 Alpha virt. eigenvalues -- 2.67612 2.69370 2.70116 2.72598 2.74303 Alpha virt. eigenvalues -- 2.75190 2.76442 2.78983 2.80376 2.82332 Alpha virt. eigenvalues -- 2.82502 2.82901 2.86579 2.86985 2.87226 Alpha virt. eigenvalues -- 2.87577 2.88099 2.88822 2.89364 2.90419 Alpha virt. eigenvalues -- 2.91181 2.91828 2.92251 2.93858 2.94199 Alpha virt. eigenvalues -- 2.94403 2.94747 2.95538 2.96270 2.96475 Alpha virt. eigenvalues -- 2.99614 2.99964 3.01398 3.02153 3.02569 Alpha virt. eigenvalues -- 3.05056 3.05601 3.07129 3.07951 3.09373 Alpha virt. eigenvalues -- 3.09509 3.10718 3.11950 3.12201 3.13117 Alpha virt. eigenvalues -- 3.13477 3.14184 3.15267 3.16356 3.16646 Alpha virt. eigenvalues -- 3.16901 3.18041 3.19726 3.20945 3.22227 Alpha virt. eigenvalues -- 3.23147 3.23723 3.25643 3.25795 3.26753 Alpha virt. eigenvalues -- 3.27487 3.28311 3.28726 3.29756 3.30036 Alpha virt. eigenvalues -- 3.31176 3.32142 3.32344 3.33409 3.34221 Alpha virt. eigenvalues -- 3.34532 3.35092 3.35671 3.36963 3.38114 Alpha virt. eigenvalues -- 3.38848 3.38927 3.39409 3.39890 3.40499 Alpha virt. eigenvalues -- 3.41028 3.41390 3.42238 3.42573 3.43276 Alpha virt. eigenvalues -- 3.43754 3.44185 3.45022 3.45646 3.46409 Alpha virt. eigenvalues -- 3.46667 3.46871 3.47404 3.48017 3.48270 Alpha virt. eigenvalues -- 3.49107 3.50573 3.51000 3.51283 3.52484 Alpha virt. eigenvalues -- 3.52565 3.53275 3.54428 3.54913 3.55587 Alpha virt. eigenvalues -- 3.56643 3.57100 3.57523 3.58078 3.58129 Alpha virt. eigenvalues -- 3.59253 3.59462 3.60094 3.60369 3.60407 Alpha virt. eigenvalues -- 3.61936 3.62481 3.62904 3.63376 3.64027 Alpha virt. eigenvalues -- 3.64379 3.64724 3.64872 3.66339 3.66612 Alpha virt. eigenvalues -- 3.67372 3.67821 3.68274 3.68681 3.69409 Alpha virt. eigenvalues -- 3.70118 3.70511 3.70616 3.71075 3.72734 Alpha virt. eigenvalues -- 3.72891 3.74326 3.75218 3.75423 3.76435 Alpha virt. eigenvalues -- 3.76608 3.77384 3.78028 3.78675 3.79671 Alpha virt. eigenvalues -- 3.80253 3.81291 3.82378 3.82530 3.83911 Alpha virt. eigenvalues -- 3.84322 3.85881 3.86305 3.86474 3.87260 Alpha virt. eigenvalues -- 3.88164 3.88249 3.90193 3.90687 3.91755 Alpha virt. eigenvalues -- 3.91927 3.93436 3.95941 3.96244 3.97456 Alpha virt. eigenvalues -- 3.99809 4.00076 4.00567 4.01439 4.02902 Alpha virt. eigenvalues -- 4.03613 4.04649 4.06011 4.06151 4.06848 Alpha virt. eigenvalues -- 4.07112 4.07292 4.08145 4.09242 4.10401 Alpha virt. eigenvalues -- 4.11423 4.12388 4.14790 4.15315 4.15450 Alpha virt. eigenvalues -- 4.17793 4.18743 4.19043 4.20574 4.22121 Alpha virt. eigenvalues -- 4.23811 4.24498 4.28619 4.30947 4.31745 Alpha virt. eigenvalues -- 4.35011 4.37852 4.39568 4.42659 4.48334 Alpha virt. eigenvalues -- 4.49514 4.50838 4.53464 4.56007 4.57651 Alpha virt. eigenvalues -- 4.63298 4.67154 4.68126 4.73850 4.79909 Alpha virt. eigenvalues -- 4.80295 4.80737 4.81403 4.82594 4.86347 Alpha virt. eigenvalues -- 4.87944 4.95525 4.98217 5.01250 5.01828 Alpha virt. eigenvalues -- 5.04880 5.05105 5.06828 5.09989 5.10843 Alpha virt. eigenvalues -- 5.11684 5.12094 5.14723 5.16205 5.19031 Alpha virt. eigenvalues -- 5.20554 5.21141 5.25498 5.27435 5.28118 Alpha virt. eigenvalues -- 5.30779 5.33204 5.35646 5.40562 5.46431 Alpha virt. eigenvalues -- 5.51335 5.53053 5.59124 5.61808 5.66421 Alpha virt. eigenvalues -- 5.76397 5.78468 5.93655 5.95114 6.35944 Alpha virt. eigenvalues -- 6.42810 6.50458 6.61401 6.75688 6.81984 Alpha virt. eigenvalues -- 6.98957 7.10631 7.15301 7.27267 7.50803 Alpha virt. eigenvalues -- 8.14883 8.25337 8.25959 8.26824 8.29351 Alpha virt. eigenvalues -- 8.29568 8.34415 8.35159 8.35934 8.36755 Alpha virt. eigenvalues -- 8.39275 8.40650 8.41529 8.42412 8.42960 Alpha virt. eigenvalues -- 8.45908 8.48320 8.49114 8.49875 8.50610 Alpha virt. eigenvalues -- 8.51325 8.51874 8.52704 8.54025 8.54598 Alpha virt. eigenvalues -- 8.55872 8.57110 8.57494 8.59033 8.61110 Alpha virt. eigenvalues -- 8.65382 8.66077 8.66803 8.68477 8.68823 Alpha virt. eigenvalues -- 8.70338 8.70450 8.72787 8.74527 8.75395 Alpha virt. eigenvalues -- 8.76541 8.77502 8.78018 8.79839 8.82996 Alpha virt. eigenvalues -- 8.83590 8.85303 8.87241 8.89192 8.89961 Alpha virt. eigenvalues -- 8.94033 8.96605 9.07570 9.14222 9.17789 Alpha virt. eigenvalues -- 9.20305 9.24323 9.27333 9.49521 9.57249 Alpha virt. eigenvalues -- 9.75142 9.79475 17.34216 17.73340 17.84673 Alpha virt. eigenvalues -- 23.70785 23.71874 23.85775 23.89846 23.97408 Alpha virt. eigenvalues -- 24.00065 24.02036 24.02938 24.03205 24.05480 Alpha virt. eigenvalues -- 24.06289 24.07071 24.08794 24.10115 24.13488 Alpha virt. eigenvalues -- 24.16498 24.17461 24.19076 24.19801 24.24395 Alpha virt. eigenvalues -- 24.26383 24.28123 35.61326 35.62257 35.73093 Alpha virt. eigenvalues -- 35.74554 35.88861 50.16898 66.86632 66.90127 Alpha virt. eigenvalues -- 189.37109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.508658 -0.006268 0.000006 0.019221 -0.012066 -0.006079 2 F -0.006268 9.268892 0.000163 -0.003514 0.000217 -0.001518 3 F 0.000006 0.000163 9.338412 0.002787 0.000576 0.000077 4 O 0.019221 -0.003514 0.002787 8.355417 0.028626 -0.007967 5 N -0.012066 0.000217 0.000576 0.028626 6.736644 -0.208418 6 N -0.006079 -0.001518 0.000077 -0.007967 -0.208418 7.334871 7 N 0.000339 -0.000105 0.000716 -0.004467 0.050677 -0.032515 8 N -0.168376 0.000033 -0.000023 0.017731 -0.013459 0.008818 9 N 0.000053 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.005076 -0.002280 0.000813 0.012907 -0.010904 0.258459 11 C -0.010092 -0.007966 -0.009413 -0.026224 0.340297 -0.115117 12 C 0.176932 -0.077648 -0.000508 -0.068663 -0.499459 0.070702 13 C 0.076271 -0.150925 -0.029732 0.236802 0.007948 -0.071100 14 C 0.213868 -0.019850 0.002621 -0.097764 -0.005338 0.007481 15 C -0.045646 -0.029148 -0.003653 0.109787 -0.001348 0.000800 16 C -1.361236 0.031393 0.000125 -0.019138 0.018543 0.007476 17 C -2.843459 -0.001331 -0.000002 -0.047141 -0.001033 0.018660 18 C 2.432061 0.003940 0.000007 -0.028223 -0.001078 -0.007879 19 C -0.015274 -0.000000 -0.000000 -0.000156 -0.000136 0.000157 20 C 0.272372 -0.000040 -0.000002 0.012715 -0.001917 0.001440 21 C -0.201899 -0.000009 -0.000000 0.001678 -0.001500 0.002474 22 C -0.018344 -0.000001 -0.000000 0.002935 -0.000451 0.000366 23 C -0.036416 -0.000001 0.000000 0.000853 -0.000604 0.000543 24 C -0.052633 -0.000002 0.000002 -0.006552 0.002250 -0.001759 25 C 0.258896 0.000040 -0.000001 0.015941 0.002314 -0.007529 26 C -0.025206 -0.007653 -0.071982 -0.051129 0.093534 0.023298 27 C 0.038867 0.029131 -0.025631 -0.053215 0.140930 0.016294 28 C 0.018744 0.005228 0.291586 0.073440 0.032621 -0.007923 29 C -0.005411 0.083558 -0.185241 0.028336 0.027092 0.008243 30 C -0.026056 0.041476 0.029868 -0.011699 0.027904 -0.012906 31 C -0.090086 0.166345 0.023188 -0.045339 0.083939 -0.008954 32 H 0.000381 -0.000063 -0.000008 0.001326 0.012875 -0.031816 33 H -0.000582 0.003049 -0.000996 -0.000818 -0.041251 0.007316 34 H -0.004880 -0.001834 0.000610 0.094787 -0.069491 0.079421 35 H -0.157330 0.019086 0.000143 -0.015370 -0.000446 -0.004753 36 H -0.192875 -0.000027 -0.000000 -0.000166 -0.000659 0.000558 37 H 0.011314 0.000002 0.000000 -0.000209 0.000188 -0.000190 38 H 0.000549 -0.000000 -0.000000 0.000034 0.000004 0.000007 39 H 0.000142 0.000000 -0.000000 -0.000075 -0.000045 0.000240 40 H 0.003867 0.000034 -0.000009 0.000406 0.003214 -0.006339 41 H 0.000232 -0.001563 -0.023073 -0.000828 0.014846 -0.014927 42 H 0.000033 -0.001588 -0.012396 -0.000439 -0.000029 -0.000166 43 H 0.000957 -0.023074 -0.001512 0.000133 -0.001443 0.000213 44 H 0.002671 0.003342 -0.000147 0.002743 0.024288 -0.018714 45 H -0.079862 -0.003073 0.000048 -0.001912 -0.098865 0.048710 46 H -0.011560 -0.001478 0.000775 -0.015050 -0.001695 0.001188 47 H 0.010587 0.000957 -0.000195 0.000019 -0.000050 0.000435 48 H 0.006776 0.002906 -0.001265 0.003330 0.000893 -0.001876 7 8 9 10 11 12 1 S 0.000339 -0.168376 0.000053 0.005076 -0.010092 0.176932 2 F -0.000105 0.000033 0.000000 -0.002280 -0.007966 -0.077648 3 F 0.000716 -0.000023 -0.000000 0.000813 -0.009413 -0.000508 4 O -0.004467 0.017731 0.000000 0.012907 -0.026224 -0.068663 5 N 0.050677 -0.013459 0.000000 -0.010904 0.340297 -0.499459 6 N -0.032515 0.008818 -0.000000 0.258459 -0.115117 0.070702 7 N 6.955541 -0.000293 0.000000 0.287976 0.122121 0.068919 8 N -0.000293 7.059919 0.000019 0.001308 0.000563 0.175437 9 N 0.000000 0.000019 6.947007 0.000000 -0.000000 -0.000003 10 C 0.287976 0.001308 0.000000 4.975904 -0.187437 -0.060751 11 C 0.122121 0.000563 -0.000000 -0.187437 6.007697 -0.989347 12 C 0.068919 0.175437 -0.000003 -0.060751 -0.989347 11.982250 13 C 0.006463 -0.015207 -0.000003 0.000834 0.182571 -1.850914 14 C 0.010069 -0.289794 0.000019 -0.022135 -0.056896 0.501244 15 C 0.001238 0.071046 0.000000 0.002807 -0.023781 -0.131273 16 C 0.003580 0.490849 -0.000135 -0.011700 0.011771 -0.030252 17 C -0.000751 0.141439 -0.000133 -0.004699 0.010664 -0.023518 18 C 0.001001 -0.238144 -0.003891 0.003297 -0.017051 -0.177965 19 C -0.000003 0.000079 -0.264725 -0.000139 0.000063 0.001312 20 C 0.000136 -0.204977 0.022980 -0.000437 -0.001073 0.008003 21 C -0.000052 -0.073213 0.002973 -0.000516 0.000206 -0.004004 22 C -0.000003 -0.026558 -0.044357 -0.000005 0.000049 0.002753 23 C -0.000006 0.017847 0.619922 -0.000172 0.000046 0.005347 24 C -0.000055 0.054839 -0.023504 -0.000561 0.001378 -0.000442 25 C 0.000011 0.104757 0.006371 0.002113 -0.000515 0.013681 26 C -0.020119 0.028243 -0.000002 0.037025 0.215516 -1.513791 27 C -0.009151 -0.014433 0.000000 0.025674 0.013941 -1.063428 28 C 0.018254 -0.002434 0.000000 0.016401 -0.134207 0.260038 29 C -0.008508 0.000789 -0.000000 -0.001130 0.064204 -0.223445 30 C 0.002901 -0.003533 0.000000 -0.001042 -0.016672 -0.367994 31 C -0.005382 0.005651 -0.000000 -0.003771 0.016203 -0.629632 32 H -0.021048 0.000191 0.000000 0.409507 -0.025440 0.046264 33 H -0.011779 -0.000156 -0.000000 -0.015474 0.359051 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-0.079862 -0.011560 0.010587 0.006776 2 F -0.023074 0.003342 -0.003073 -0.001478 0.000957 0.002906 3 F -0.001512 -0.000147 0.000048 0.000775 -0.000195 -0.001265 4 O 0.000133 0.002743 -0.001912 -0.015050 0.000019 0.003330 5 N -0.001443 0.024288 -0.098865 -0.001695 -0.000050 0.000893 6 N 0.000213 -0.018714 0.048710 0.001188 0.000435 -0.001876 7 N 0.000202 -0.004111 0.003561 -0.000068 0.000047 0.000209 8 N -0.000099 0.014008 -0.038156 -0.007646 0.009959 0.005138 9 N -0.000000 -0.000000 -0.000006 0.000000 0.000000 0.000000 10 C -0.000076 0.001651 -0.029343 -0.001201 0.000320 0.000738 11 C 0.000507 0.041144 0.018493 0.003702 -0.000652 -0.006807 12 C 0.005471 0.423106 0.209232 -0.005638 -0.024794 0.015237 13 C 0.011524 -0.121025 -0.055524 -0.007144 -0.015323 -0.000754 14 C -0.001102 0.017233 0.088112 0.019900 -0.070115 -0.108529 15 C 0.003898 0.004758 -0.078807 0.302142 0.500861 0.484342 16 C -0.002637 -0.014824 0.212629 0.038524 0.008321 -0.066355 17 C -0.000045 -0.007759 0.058232 -0.000589 0.011634 -0.012569 18 C -0.000506 0.002845 -0.091260 -0.025066 -0.034450 0.007264 19 C 0.000000 0.000050 0.001718 0.000195 -0.000048 -0.000018 20 C -0.000012 -0.000368 0.002040 -0.002508 -0.003371 0.002381 21 C -0.000013 -0.000497 -0.000842 0.002226 -0.002257 0.000083 22 C -0.000001 -0.000083 -0.002132 0.000493 -0.000228 0.000088 23 C 0.000000 -0.000004 0.004561 0.001223 -0.000348 -0.000157 24 C 0.000005 0.000239 0.007212 0.000653 0.001545 -0.001396 25 C 0.000022 -0.000033 -0.005589 0.006315 0.001787 -0.001755 26 C -0.003711 0.009113 -0.068173 0.032155 0.015995 0.005231 27 C 0.006272 -0.011487 0.011952 0.012326 -0.006330 0.024363 28 C -0.014595 -0.002666 0.003605 -0.006799 -0.008929 -0.000410 29 C -0.106478 0.007848 -0.000756 -0.001528 0.002365 0.006649 30 C 0.389079 0.029799 -0.007126 0.002164 0.004177 0.013066 31 C 0.005683 0.013496 -0.024344 -0.001852 0.012145 0.037824 32 H -0.000028 0.001788 -0.004888 -0.000105 0.000019 0.000026 33 H -0.000209 -0.019491 0.018311 0.000206 -0.000297 -0.000432 34 H 0.000101 -0.008604 0.026815 0.010716 -0.000551 -0.004828 35 H -0.006311 -0.029777 0.020648 0.006218 -0.035593 -0.015823 36 H -0.000002 -0.000902 -0.001347 -0.000711 0.001327 -0.000432 37 H -0.000000 0.000223 0.000866 0.000421 -0.000416 0.000009 38 H 0.000000 -0.000008 -0.000185 -0.000044 0.000036 0.000001 39 H -0.000000 -0.000009 0.000006 0.000245 -0.000045 -0.000019 40 H 0.000001 0.000924 -0.004034 -0.006819 0.001954 0.000908 41 H 0.001652 0.001523 -0.006490 -0.002237 0.000136 0.000264 42 H 0.004627 -0.000046 -0.000247 -0.000188 0.000089 -0.000467 43 H 0.668276 -0.002759 0.000767 0.000315 0.000202 -0.001678 44 H -0.002759 0.734096 -0.108231 -0.003521 0.001694 0.003534 45 H 0.000767 -0.108231 0.837555 0.010514 -0.006242 -0.006971 46 H 0.000315 -0.003521 0.010514 0.654282 -0.023354 -0.035172 47 H 0.000202 0.001694 -0.006242 -0.023354 0.612973 -0.004690 48 H -0.001678 0.003534 -0.006971 -0.035172 -0.004690 0.619242 Mulliken charges: 1 1 S -0.687237 2 F -0.318836 3 F -0.326734 4 O -0.515898 5 N 0.321265 6 N -0.329805 7 N -0.416329 8 N -0.153539 9 N -0.259559 10 C 0.316406 11 C 0.236441 12 C -0.397873 13 C 0.031027 14 C -0.015710 15 C -0.338934 16 C 1.044422 17 C 0.628869 18 C -0.247826 19 C -0.658872 20 C 0.666967 21 C -0.141883 22 C -0.259665 23 C 0.890833 24 C -0.427087 25 C 0.000714 26 C 0.429028 27 C -0.231762 28 C -0.043914 29 C 0.112347 30 C -0.265382 31 C 0.193717 32 H 0.014392 33 H 0.040397 34 H 0.474684 35 H 0.060889 36 H 0.019017 37 H 0.008130 38 H 0.057972 39 H 0.072710 40 H -0.024115 41 H 0.033307 42 H 0.063611 43 H 0.066385 44 H 0.012950 45 H 0.138816 46 H 0.055072 47 H 0.038693 48 H 0.031902 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.687237 2 F -0.318836 3 F -0.326734 4 O -0.041214 5 N 0.321265 6 N -0.329805 7 N -0.416329 8 N -0.153539 9 N -0.259559 10 C 0.330798 11 C 0.276838 12 C -0.246107 13 C 0.031027 14 C 0.045179 15 C -0.213267 16 C 1.044422 17 C 0.647885 18 C -0.247826 19 C -0.658872 20 C 0.666967 21 C -0.133753 22 C -0.201693 23 C 0.890833 24 C -0.354378 25 C -0.023401 26 C 0.429028 27 C -0.198455 28 C -0.043914 29 C 0.175957 30 C -0.198997 31 C 0.193717 Electronic spatial extent (au): = 100248.9118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2742 Y= 0.5936 Z= -2.9513 Tot= 10.7062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.5050 YY= -202.7192 ZZ= -233.7837 XY= -82.8032 XZ= -77.5363 YZ= -4.4865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1643 YY= 10.9501 ZZ= -20.1144 XY= -82.8032 XZ= -77.5363 YZ= -4.4865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -295.5308 YYY= -5265.5213 ZZZ= -3923.4320 XYY= -872.7662 XXY= -1704.1234 XXZ= -1219.1199 XZZ= -895.0947 YZZ= -1553.7302 YYZ= -1210.7942 XYZ= -465.0954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4125.5768 YYYY= -96921.7266 ZZZZ= -59416.0499 XXXY= -2134.8014 XXXZ= -2737.9878 YYYX= -10434.0163 YYYZ= -27579.5747 ZZZX= -11383.8217 ZZZY= -23857.4613 XXYY= -16408.8864 XXZZ= -10913.9698 YYZZ= -21926.9623 XXYZ= -8449.5409 YYXZ= -4194.8688 ZZXY= -4649.7617 N-N= 3.101135741639D+03 E-N=-1.041049975858D+04 KE= 1.789633504796D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\08-Mar-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=toluene)\\Isavuconazole_GALJUC_2113413_o pt_toluene_UV\\0,1\S,0,-2.939223,8.047333,6.740122\F,0,-2.010607,10.80 0554,2.734155\F,0,2.405051,9.316243,-0.075375\O,0,1.115002,8.455824,4. 466126\N,0,1.106628,11.279655,5.074062\N,0,2.088638,11.095488,5.996747 \N,0,2.655735,12.749671,4.563145\N,0,-0.477408,7.368904,6.511904\N,0,3 .723968,4.060304,11.975368\C,0,2.990817,11.995421,5.646584\C,0,1.46808 6,12.272064,4.232423\C,0,-0.102313,10.471513,5.096082\C,0,-0.040283,9. 21609,4.167952\C,0,-1.337819,8.350027,4.391803\C,0,-1.383868,7.117802, 3.465417\C,0,-1.448583,7.907422,5.831849\C,0,-2.155234,7.326178,8.0979 45\C,0,-0.84805,7.036521,7.803403\C,0,2.956642,4.56617,11.273787\C,0,0 .133435,6.411257,8.707347\C,0,-0.08888,6.349188,10.09263\C,0,0.830128, 5.744957,10.936054\C,0,2.005975,5.189935,10.407644\C,0,2.243534,5.2535 92,9.02725\C,0,1.315998,5.858866,8.191542\C,0,0.077416,9.645569,2.7011 83\C,0,1.199061,9.284032,1.947899\C,0,1.303082,9.685085,0.626794\C,0,0 .334164,10.444103,-0.007423\C,0,-0.788255,10.813099,0.729026\C,0,-0.89 0759,10.412014,2.050139\H,0,3.914587,12.115791,6.191732\H,0,0.847514,1 2.610581,3.417621\H,0,0.960595,8.007116,5.317298\H,0,-2.199359,8.98183 1,4.169922\H,0,-2.700065,7.143802,9.010098\H,0,-0.979858,6.789926,10.5 22377\H,0,0.648351,5.706763,12.002742\H,0,3.150627,4.828147,8.616538\H ,0,1.501633,5.900987,7.126763\H,0,1.981177,8.692998,2.401885\H,0,0.453 883,10.737284,-1.042227\H,0,-1.580734,11.405494,0.289746\H,0,-0.94778, 11.102684,4.824272\H,0,-0.230972,10.149959,6.12809\H,0,-0.516015,6.477 586,3.628673\H,0,-2.285769,6.534863,3.663059\H,0,-1.39925,7.422319,2.4 1779\\Version=ES64L-G16RevA.03\HF=-1795.8618034\RMSD=5.621e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 1 days 7 hours 57 minutes 23.4 seconds. Elapsed time: 0 days 8 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 5038 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 8 13:33:59 2024.