Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-24150.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 24152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Isavuconazole_GALJUC_2113413_M06L_opt_methanol_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=met hanol) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=3,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=3/2; 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_M06L_opt_methanol_UV ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.89005 8.12109 6.73857 F -1.79212 10.95068 2.99857 F 2.3922 9.33147 -0.05633 O 1.18338 8.32144 4.47186 N 1.08836 11.2909 4.95193 N 2.38119 11.0585 5.29979 N 2.20131 12.98556 4.10083 N -0.46505 7.30645 6.52916 N 3.54966 3.9578 12.08957 C 2.99602 12.10625 4.76636 C 1.00716 12.43128 4.23556 C 0.04475 10.32666 5.22122 C 0.05625 9.13393 4.22885 C -1.2593 8.30858 4.41117 C -1.27565 7.08563 3.49523 C -1.41447 7.88631 5.84249 C -2.15619 7.39068 8.10231 C -0.86211 7.02118 7.81857 C 2.79704 4.48033 11.36303 C 0.07334 6.37138 8.73769 C -0.23589 6.21128 10.09818 C 0.65016 5.59195 10.96143 C 1.88051 5.11642 10.47867 C 2.20251 5.27333 9.12186 C 1.30655 5.89356 8.2673 C 0.17348 9.63388 2.79882 C 1.24499 9.24392 1.99388 C 1.34652 9.72602 0.69773 C 0.41657 10.59655 0.15006 C -0.65292 10.9979 0.94364 C -0.75198 10.51449 2.23791 H 4.06377 12.24134 4.87283 H 0.06779 12.81241 3.85789 H 1.01703 7.87145 5.31992 H -2.09952 8.96082 4.15346 H -2.71261 7.26205 9.0195 H -1.17641 6.58423 10.49113 H 0.40166 5.47594 12.01086 H 3.15209 4.90613 8.74732 H 1.55362 6.0094 7.21766 H 1.99361 8.56777 2.38672 H 0.53089 10.95195 -0.86734 H -1.40656 11.68326 0.57317 H -0.90922 10.85611 5.1797 H 0.18452 9.94882 6.23675 H -0.41556 6.44454 3.70251 H -2.18679 6.50249 3.64603 H -1.23389 7.38892 2.44595 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121094 6.738571 2 9 0 -1.792116 10.950682 2.998570 3 9 0 2.392195 9.331471 -0.056332 4 8 0 1.183377 8.321442 4.471859 5 7 0 1.088361 11.290899 4.951933 6 7 0 2.381187 11.058499 5.299794 7 7 0 2.201310 12.985558 4.100833 8 7 0 -0.465050 7.306449 6.529157 9 7 0 3.549655 3.957799 12.089572 10 6 0 2.996019 12.106252 4.766361 11 6 0 1.007158 12.431278 4.235563 12 6 0 0.044747 10.326656 5.221220 13 6 0 0.056252 9.133932 4.228854 14 6 0 -1.259297 8.308581 4.411170 15 6 0 -1.275650 7.085632 3.495233 16 6 0 -1.414471 7.886306 5.842486 17 6 0 -2.156193 7.390676 8.102311 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797044 4.480331 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211282 10.098179 22 6 0 0.650157 5.591948 10.961430 23 6 0 1.880512 5.116421 10.478674 24 6 0 2.202508 5.273328 9.121861 25 6 0 1.306547 5.893564 8.267297 26 6 0 0.173483 9.633880 2.798815 27 6 0 1.244991 9.243916 1.993884 28 6 0 1.346516 9.726021 0.697729 29 6 0 0.416572 10.596553 0.150055 30 6 0 -0.652916 10.997897 0.943643 31 6 0 -0.751980 10.514492 2.237908 32 1 0 4.063767 12.241339 4.872825 33 1 0 0.067790 12.812406 3.857887 34 1 0 1.017034 7.871447 5.319917 35 1 0 -2.099518 8.960824 4.153464 36 1 0 -2.712613 7.262047 9.019503 37 1 0 -1.176407 6.584226 10.491126 38 1 0 0.401657 5.475936 12.010856 39 1 0 3.152090 4.906133 8.747318 40 1 0 1.553622 6.009399 7.217664 41 1 0 1.993614 8.567767 2.386723 42 1 0 0.530885 10.951947 -0.867342 43 1 0 -1.406555 11.683256 0.573168 44 1 0 -0.909220 10.856112 5.179703 45 1 0 0.184520 9.948817 6.236750 46 1 0 -0.415561 6.444538 3.702509 47 1 0 -2.186794 6.502494 3.646026 48 1 0 -1.233890 7.388920 2.445945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816599 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665929 4.235215 4.794363 0.000000 5 N 5.391424 3.496930 5.533720 3.009514 0.000000 6 N 6.203573 4.766940 5.627684 3.100275 1.358829 7 N 7.519479 4.615534 5.538123 4.788301 2.198840 8 N 2.566730 5.244672 7.458769 2.824889 4.558132 9 N 9.350720 12.652322 13.331881 9.092316 10.525123 10 C 7.376777 5.233227 5.596640 4.206803 2.082882 11 C 6.327000 3.399743 5.472430 4.120393 1.349164 12 C 3.972387 2.950194 5.861183 2.424645 1.446171 13 C 4.000648 2.868910 4.884513 1.410533 2.498119 14 C 2.848032 3.043030 5.859887 2.443462 3.833816 15 C 3.767983 3.930906 5.577678 2.920246 5.039325 16 C 1.742243 4.197723 7.167654 2.969306 4.318392 17 C 1.712260 6.233327 9.540334 5.019884 5.971914 18 C 2.547298 6.287950 8.828481 4.132214 5.500223 19 C 8.184358 11.527791 12.413670 8.052716 9.508183 20 C 3.979903 7.575448 9.564203 4.819980 6.289982 21 C 4.688167 8.676878 10.943331 6.174347 7.351189 22 C 6.063180 9.903932 11.764770 7.060382 8.293619 23 C 6.765696 10.172451 11.358469 6.843974 8.324455 24 C 6.302693 9.256569 10.037118 5.652623 7.405456 25 C 4.991020 7.933199 9.070867 4.507229 6.338018 26 C 5.214921 2.374331 3.628498 2.354030 2.866815 27 C 6.393067 3.625805 2.350985 2.644828 3.600656 28 C 7.550895 4.079789 1.348229 4.030324 4.540236 29 C 7.776256 3.621843 2.355019 4.943896 4.898107 30 C 6.845578 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360423 4.068035 3.680436 3.369806 32 H 8.295356 6.282515 5.963059 4.880882 3.124522 33 H 6.249443 2.768337 5.730696 4.668003 2.133890 34 H 4.164153 4.770919 5.738187 0.974355 3.439935 35 H 2.830699 2.321166 6.167272 3.359700 4.028570 36 H 2.443787 7.120743 10.616608 6.081293 6.871985 37 H 4.402293 8.693873 11.468703 6.694630 7.613449 38 H 6.754935 10.770644 12.823588 8.095954 9.171355 39 H 7.132912 9.696899 9.882576 5.815472 7.709031 40 H 4.943173 7.308283 8.040546 3.608610 5.765782 41 H 6.556540 4.514908 2.590488 2.250545 3.849056 42 H 8.807179 4.510167 2.597721 5.987685 5.855735 43 H 7.273372 2.562791 4.511947 5.762754 5.054912 44 H 3.719417 2.354950 6.374946 3.362225 2.057000 45 H 3.611834 3.923854 6.697599 2.600174 2.066124 46 H 4.260468 4.764008 5.508789 2.582880 5.225902 47 H 3.560655 4.512355 6.532818 3.917732 5.946499 48 H 4.658923 3.647350 4.814913 3.288937 5.186354 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867266 6.727445 0.000000 9 N 9.893753 12.130063 7.632138 0.000000 10 C 1.326784 1.359290 6.174509 10.969650 0.000000 11 C 2.214738 1.323396 5.804467 11.830029 2.083976 12 C 2.449637 3.602193 3.330502 10.001049 3.476185 13 C 3.202529 4.410520 2.983763 10.039278 4.214953 14 C 4.648099 5.826339 2.474059 10.050531 5.714559 15 C 5.693204 6.874964 3.148099 10.340676 6.713386 16 C 4.976378 6.489191 1.307345 8.893919 6.198259 17 C 6.472623 8.142626 2.311249 7.761417 7.740188 18 C 5.758747 7.666807 1.378996 6.862173 7.075246 19 C 8.955893 11.199698 6.480316 1.169330 10.085150 20 C 6.254147 8.353205 2.458012 5.398635 7.563216 21 C 7.305415 9.370107 3.740297 4.834682 8.580452 22 C 8.058149 10.204868 4.881418 3.514290 9.290754 23 C 7.898086 10.134253 5.088867 2.592959 9.095747 24 C 6.936017 9.202674 4.239288 3.514645 8.141799 25 C 6.052890 8.273838 2.855859 4.836166 7.328599 26 C 3.627450 4.128084 4.442984 11.398886 4.236811 27 C 3.938616 4.399280 5.219839 11.626583 4.352665 28 C 4.901535 4.789193 6.568231 12.957635 4.994009 29 C 5.531087 4.949877 7.231527 14.015753 5.499365 30 C 5.309002 4.697366 6.697764 13.836774 5.399662 31 C 4.414502 4.277684 5.365509 12.591647 4.793148 32 H 2.100592 2.149088 6.899765 10.998308 1.081512 33 H 3.241464 2.154278 6.142895 12.581259 3.146189 34 H 3.466788 5.389138 1.994507 8.219431 4.707056 35 H 5.078487 5.890533 3.324509 10.951038 6.019457 36 H 7.361799 9.005472 3.354897 7.717472 8.610692 37 H 7.721756 9.655147 4.089601 5.638157 8.981918 38 H 8.951084 11.054485 5.843884 3.495830 10.157486 39 H 7.094457 9.368613 4.874983 3.496864 8.228857 40 H 5.464110 7.668176 2.496281 5.650548 6.727630 41 H 3.852264 4.743225 4.979529 10.854416 4.380453 42 H 6.439607 5.622158 8.306006 15.030393 6.256829 43 H 6.089196 5.211248 7.450951 14.726652 6.094625 44 H 3.298812 3.920956 3.823404 10.733805 4.121237 45 H 2.633368 4.225089 2.736705 9.026182 3.836808 46 H 5.626878 7.056318 2.955550 9.604667 6.695197 47 H 6.660224 7.841711 3.452997 10.520256 7.714843 48 H 5.888892 6.772120 4.155784 11.298426 6.747569 11 12 13 14 15 11 C 0.000000 12 C 2.515390 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535614 1.563686 0.000000 15 C 5.859627 3.902142 2.551019 1.528009 0.000000 16 C 5.394744 2.910429 2.514638 1.500354 2.483938 17 C 7.096915 4.665276 4.789313 3.907876 4.700380 18 C 6.752872 4.300558 4.265348 3.664089 4.343551 19 C 10.826910 8.914956 8.947869 8.912783 9.234533 20 C 7.606807 5.292502 5.287869 4.924167 5.460151 21 C 8.637348 6.387471 6.563246 6.147203 6.741253 22 C 9.599019 7.465520 7.630593 7.343842 7.853911 23 C 9.656413 7.626100 7.650397 7.540749 7.912496 24 C 8.748772 6.738476 6.591828 6.586916 6.858642 25 C 7.686756 5.524765 5.326560 5.223560 5.555300 26 C 3.253413 2.522807 1.519442 2.531593 3.013064 27 C 3.903968 3.609516 2.533829 3.604106 3.642234 28 C 4.466525 4.745243 3.805811 4.752793 4.655474 29 C 4.517343 5.091936 4.348068 5.118638 5.136185 30 C 3.955650 4.385768 3.843162 4.429883 4.712136 31 C 3.280131 3.093575 2.554026 3.137910 3.689468 32 H 3.128105 4.465413 5.111835 6.634359 7.549069 33 H 1.081809 2.835165 3.697150 4.727761 5.893411 34 H 4.687001 2.642562 1.925458 2.489697 3.033707 35 H 4.658565 2.757439 2.164023 1.094443 2.151365 36 H 7.965157 5.605517 5.841308 4.944097 5.710827 37 H 8.836744 6.577911 6.872881 6.320296 7.014540 38 H 10.449813 8.352007 8.605800 8.278760 8.827248 39 H 9.032412 7.174330 6.919177 7.059686 7.206906 40 H 7.101555 4.990110 4.575785 4.590769 4.797869 41 H 4.395227 3.863437 2.732647 3.840181 3.756808 42 H 5.334313 6.139862 5.431544 6.168859 6.102788 43 H 4.449571 5.054803 4.690725 5.112766 5.449197 44 H 2.654252 1.091833 2.191382 2.683861 4.145869 45 H 3.293037 1.092520 2.170746 2.847407 4.224434 46 H 6.176515 4.193949 2.780735 2.165352 1.092574 47 H 6.760130 4.699492 3.506481 2.169711 1.092233 48 H 5.800897 4.238792 2.808611 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375384 0.000000 19 C 7.733944 6.605825 5.692845 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714121 1.404348 22 C 5.977487 4.391536 3.769245 2.450734 2.425956 23 C 6.326406 5.207142 4.269219 1.423629 2.805676 24 C 5.537553 4.951860 3.761042 2.450538 2.426242 25 C 4.153874 3.776127 2.485146 3.715151 1.403697 26 C 3.852213 6.211797 5.752966 10.333821 6.776735 27 C 4.871096 7.232941 6.580838 10.624567 7.423146 28 C 6.121775 8.517666 7.930991 11.973715 8.804289 29 C 6.565206 8.951823 8.557131 12.992519 9.576916 30 C 5.853258 8.155882 7.944979 12.764969 9.092812 31 C 4.509904 6.791264 6.584768 11.501063 7.752010 32 H 7.065242 8.523287 7.758335 10.196104 8.081899 33 H 5.513818 7.235772 7.077431 11.541205 8.080799 34 H 2.487070 4.247614 3.239972 7.154528 3.849923 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080458 2.219146 6.601997 2.938411 37 H 4.833419 2.704955 2.726216 4.579836 2.163730 38 H 6.867095 5.048321 4.643289 2.673722 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056261 2.687110 4.590008 2.152376 41 H 4.901197 7.160614 6.328672 9.895789 6.989013 42 H 7.629178 10.017870 9.635169 14.021383 10.651175 43 H 6.494814 8.699207 8.632917 13.637207 9.852182 44 H 3.084527 4.701683 4.655379 9.623952 5.808400 45 H 2.639350 3.937428 3.488360 7.937778 4.366361 46 H 2.766951 4.825270 4.180180 8.535951 5.059386 47 H 2.708478 4.544038 4.408398 9.406374 5.572289 48 H 3.437513 5.731066 5.398017 10.208950 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789296 2.413209 1.384817 0.000000 26 C 8.072328 9.121004 9.072024 7.944323 6.721465 27 C 8.778922 9.700906 9.456837 8.215258 7.112268 28 C 10.160012 11.086886 10.825916 9.566880 8.484556 29 C 10.891349 11.915807 11.783689 10.583931 9.423363 30 C 10.338816 11.457676 11.485941 10.383034 9.139454 31 C 8.975958 10.114211 10.197029 9.142626 7.870454 32 H 9.063825 9.640448 9.325052 8.370888 7.708369 33 H 9.088911 10.145664 10.312564 9.439499 8.297457 34 H 5.211309 6.095686 5.911729 4.755034 3.561304 35 H 6.809753 8.078270 8.404068 7.535916 6.158976 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391071 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397126 3.873796 3.396830 2.142153 1.084524 41 H 8.366017 9.175292 8.797969 7.500603 6.496505 42 H 11.970985 12.987057 12.829923 11.611426 10.470459 43 H 11.047117 12.216795 12.330741 11.277973 10.004053 44 H 6.798473 7.973170 8.294923 7.509390 6.250579 45 H 5.390412 6.443735 6.649989 5.852891 4.671953 46 H 6.402444 7.386108 7.276830 6.131508 4.909839 47 H 6.746934 7.898894 8.071509 7.124717 5.824978 48 H 7.806377 8.904618 8.910022 7.800796 6.525186 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408123 1.386633 0.000000 29 C 2.828738 2.432203 1.386567 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379455 2.719839 2.394030 1.385141 32 H 5.121979 5.021787 5.580475 6.189661 6.263523 33 H 3.351989 4.194572 4.598642 4.333552 3.507802 34 H 3.189624 3.605292 4.991255 5.874881 5.631625 35 H 2.730314 3.991199 4.939917 5.003359 4.067588 36 H 7.256177 8.303599 9.581212 9.978870 9.133370 37 H 8.384166 9.227147 10.589931 11.205985 10.531333 38 H 10.109513 10.735391 12.121998 12.918961 12.413194 39 H 8.161396 8.249985 9.554439 10.666624 10.605895 40 H 5.879445 6.151848 7.507711 8.502115 8.313679 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083729 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886992 4.170041 5.143301 5.207922 4.246175 45 H 3.452348 4.429830 5.663976 6.125460 5.460664 46 H 3.366829 3.676051 4.785577 5.527350 5.329236 47 H 4.011764 4.692773 5.618528 5.980021 5.464824 48 H 2.673025 3.128933 3.895741 4.275985 3.952108 31 32 33 34 35 31 C 0.000000 32 H 5.754668 0.000000 33 H 2.928611 4.162217 0.000000 34 H 4.428756 5.345880 5.239434 0.000000 35 H 2.810533 7.018927 4.429365 3.501464 0.000000 36 H 7.772549 9.375906 8.073376 5.288532 5.190382 37 H 9.151106 9.540842 9.183578 5.762771 6.831275 38 H 11.055697 10.494437 10.972974 7.133430 8.952035 39 H 9.437578 8.345544 9.794314 5.009853 8.069907 40 H 7.099974 7.115910 7.731539 2.712304 5.607643 41 H 3.369001 4.895035 4.887748 3.168943 4.475444 42 H 3.388169 6.862456 5.099368 6.928780 6.007669 43 H 2.136782 6.980181 3.773334 6.552503 4.550863 44 H 2.965735 5.171424 2.555158 3.555044 2.462132 45 H 4.145812 4.707919 3.724615 2.418497 3.245465 46 H 4.338520 7.418687 6.388076 2.589287 3.061171 47 H 4.487495 8.573733 6.703956 3.865289 2.511672 48 H 3.169340 7.582934 5.753447 3.682283 2.477058 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673014 2.455234 0.000000 39 H 6.326070 4.959108 4.305838 0.000000 40 H 4.797553 4.301051 4.958457 2.472274 0.000000 41 H 8.236944 8.925515 10.233166 7.430128 5.484235 42 H 11.040170 12.288475 13.994691 11.656083 9.531112 43 H 9.622549 11.154325 13.138537 11.555404 9.225217 44 H 5.559999 6.821408 8.793710 8.038928 5.805989 45 H 4.832787 5.592165 7.307128 6.366953 4.284349 46 H 5.849376 6.832549 8.404443 6.367489 4.052572 47 H 5.452308 6.919751 8.816138 7.554815 5.195234 48 H 6.739019 8.085529 9.890503 8.068975 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522609 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472452 7.182922 6.133185 1.771101 0.000000 46 H 3.470377 6.488146 6.182153 4.678438 4.366056 47 H 4.829804 6.895934 6.073839 4.789400 4.920582 48 H 3.436564 5.175661 4.688116 4.427219 4.789067 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770303 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): 0.2417300 0.0696921 0.0646225 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8394208827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.25D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.12D-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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2263 260. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3642 3640. Error on total polarization charges = 0.02263 SCF Done: E(RB3LYP) = -1795.86884087 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11213282D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2263 260. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3642 3640. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 11 New state 9 was old state 14 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 4 was old state 5 New state 5 was old state 4 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 148 NMult 138 NNew 10 *********************************************************************** 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 -1.7140 1.2387 -1.6350 7.1452 0.6992 2 -0.3080 0.0034 0.2383 0.1517 0.0166 3 -0.0447 0.3202 -0.7301 0.6375 0.0697 4 0.0312 0.3048 -0.4823 0.3265 0.0380 5 0.3280 -0.3971 0.6282 0.6600 0.0769 6 0.0608 -0.2908 0.6287 0.4835 0.0595 7 0.2064 -0.1318 0.1393 0.0794 0.0098 8 -0.2124 0.1715 -0.1469 0.0961 0.0120 9 -0.3561 0.2714 -0.1977 0.2395 0.0302 10 0.1320 -0.1699 -0.0305 0.0472 0.0060 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2517 -0.1816 0.2396 0.1537 0.6982 2 0.0509 -0.0005 -0.0390 0.0041 0.0168 3 0.0069 -0.0525 0.1198 0.0172 0.0697 4 -0.0063 -0.0532 0.0850 0.0101 0.0386 5 -0.0572 0.0693 -0.1102 0.0202 0.0771 6 -0.0116 0.0539 -0.1169 0.0167 0.0603 7 -0.0381 0.0242 -0.0257 0.0027 0.0097 8 0.0395 -0.0327 0.0280 0.0034 0.0122 9 0.0673 -0.0520 0.0374 0.0086 0.0304 10 -0.0257 0.0318 0.0064 0.0017 0.0060 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8460 4.1310 -2.9649 2 -0.6702 0.2835 -0.8015 3 2.4698 0.7023 0.1100 4 2.1306 0.7138 0.3637 5 -2.4818 -1.1869 0.6205 6 -2.1506 0.1123 0.3008 7 -0.7872 -0.9776 0.3635 8 0.7398 0.4662 -0.6585 9 1.4912 1.3305 -0.5682 10 -0.4221 -1.0029 0.1276 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0119 -4.4408 7.8651 2.7934 4.5816 -0.1409 2 -0.1675 0.1301 -0.6566 0.7150 0.8186 -0.7384 3 0.2468 -1.4777 3.0528 -0.1243 0.2738 0.9462 4 0.6261 -1.6240 0.9242 -0.4659 0.0387 0.8954 5 -0.2303 1.8123 -3.0564 -0.4626 -1.1671 -0.4069 6 0.0104 1.8174 -1.7515 -0.3256 -0.0286 -1.7312 7 -0.1677 0.4203 -1.3593 -0.1992 -0.8756 0.4737 8 0.1525 -1.0922 0.0022 0.5858 0.3066 0.3765 9 0.2702 -1.2973 0.9523 0.7055 1.2431 -0.3392 10 -0.0053 0.7720 -0.3837 -0.0633 -0.7118 0.8742 <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 98.1096 135.4210 -181.8266 17.2346 89.80 2 7.9056 -27.0202 6.2237 -4.2970 92.46 3 -52.1405 111.4904 -87.5767 -9.4089 91.11 4 -90.3700 104.2816 -96.8497 -27.6460 95.14 5 -37.9649 92.6999 -90.1370 -11.8007 91.25 6 20.0996 -53.8541 17.9543 -5.2667 90.84 7 -12.7471 -4.7326 6.1983 -3.7605 92.50 8 -13.7324 17.6178 -20.6632 -5.5926 93.97 9 1.0920 55.8545 -20.0647 12.2939 87.07 10 -16.3312 -19.1459 -39.3192 -24.9321 116.56 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 7085.6733 -3618.6341 -3428.0027 13.0122 2 -145.9789 -0.6894 135.0856 -3.8609 3 78.0268 -159.0121 56.7758 -8.0698 4 -46.9745 -153.8675 124.0320 -25.6033 5 575.7108 -333.3159 -275.6741 -11.0931 6 92.4830 23.0814 -133.7115 -6.0490 7 114.8722 -91.1441 -35.8062 -4.0260 8 111.1217 -56.5366 -68.4144 -4.6098 9 375.4737 -255.3533 -79.4312 13.5631 10 39.4141 -120.5006 2.7532 -26.1111 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4314 -0.2250 -0.3917 1.0481 0.6987 2 -0.0157 0.0000 -0.0093 0.0250 0.0167 3 -0.0003 -0.0168 -0.0875 0.1046 0.0697 4 -0.0002 -0.0162 -0.0410 0.0574 0.0383 5 -0.0188 -0.0275 -0.0692 0.1155 0.0770 6 -0.0007 -0.0157 -0.0735 0.0899 0.0599 7 -0.0079 -0.0032 -0.0036 0.0146 0.0098 8 -0.0084 -0.0056 -0.0041 0.0181 0.0121 9 -0.0240 -0.0141 -0.0074 0.0455 0.0303 10 -0.0034 -0.0054 -0.0002 0.0090 0.0060 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.9945 eV 310.39 nm f=0.6992 =0.000 113 -> 114 0.69879 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72204730 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 4.4578 eV 278.13 nm f=0.0166 =0.000 109 -> 114 0.23549 112 -> 114 0.50067 113 -> 115 0.39429 113 -> 117 0.12081 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4659 eV 277.63 nm f=0.0697 =0.000 109 -> 114 -0.24029 112 -> 114 0.49422 113 -> 115 -0.41242 113 -> 117 -0.11260 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7524 eV 260.89 nm f=0.0380 =0.000 109 -> 114 0.42544 113 -> 115 -0.37403 113 -> 116 -0.14663 113 -> 117 0.33356 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7578 eV 260.59 nm f=0.0769 =0.000 111 -> 114 0.69065 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0251 eV 246.73 nm f=0.0595 =0.000 110 -> 114 0.24304 110 -> 118 -0.16209 112 -> 115 -0.32055 112 -> 116 -0.29996 113 -> 116 0.40356 113 -> 117 0.14097 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0449 eV 245.76 nm f=0.0098 =0.000 110 -> 114 0.63310 112 -> 116 0.13326 113 -> 116 -0.19640 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.0868 eV 243.73 nm f=0.0120 =0.000 110 -> 118 0.11657 112 -> 115 0.40181 112 -> 116 0.23120 113 -> 116 0.48553 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1549 eV 240.52 nm f=0.0302 =0.000 103 -> 114 -0.11643 106 -> 114 0.36095 107 -> 114 0.51006 109 -> 114 0.11815 110 -> 114 -0.13855 113 -> 117 -0.13878 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2157 eV 237.71 nm f=0.0060 =0.000 108 -> 114 -0.15888 109 -> 114 -0.11091 110 -> 118 0.13838 111 -> 115 0.15373 112 -> 115 -0.37693 112 -> 116 0.41562 112 -> 117 0.13232 113 -> 117 0.18142 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90375 -24.71078 -24.70400 -19.13441 -14.41203 Alpha occ. eigenvalues -- -14.35003 -14.33782 -14.33028 -14.31998 -10.27481 Alpha occ. eigenvalues -- -10.27196 -10.26745 -10.25931 -10.24804 -10.23310 Alpha occ. eigenvalues -- -10.23209 -10.23044 -10.22826 -10.22818 -10.21947 Alpha occ. eigenvalues -- -10.21570 -10.21166 -10.20970 -10.20613 -10.20576 Alpha occ. eigenvalues -- -10.20059 -10.19880 -10.19844 -10.19606 -10.19575 Alpha occ. eigenvalues -- -10.17018 -7.98916 -5.95180 -5.94820 -5.94573 Alpha occ. eigenvalues -- -1.24815 -1.24341 -1.09411 -1.05233 -0.99240 Alpha occ. eigenvalues -- -0.92595 -0.92210 -0.89170 -0.89080 -0.86016 Alpha occ. eigenvalues -- -0.83787 -0.82373 -0.81255 -0.78957 -0.77729 Alpha occ. eigenvalues -- -0.77022 -0.75353 -0.74208 -0.68680 -0.67389 Alpha occ. eigenvalues -- -0.65676 -0.64866 -0.64058 -0.63929 -0.62013 Alpha occ. eigenvalues -- -0.60935 -0.60267 -0.57515 -0.57288 -0.55977 Alpha occ. eigenvalues -- -0.55444 -0.54903 -0.53588 -0.53118 -0.51301 Alpha occ. eigenvalues -- -0.50336 -0.49642 -0.49157 -0.48518 -0.48353 Alpha occ. eigenvalues -- -0.47481 -0.47040 -0.46281 -0.45749 -0.45370 Alpha occ. eigenvalues -- -0.44786 -0.44545 -0.44415 -0.44130 -0.43362 Alpha occ. eigenvalues -- -0.42838 -0.41948 -0.41842 -0.41482 -0.40287 Alpha occ. eigenvalues -- -0.39557 -0.39190 -0.38987 -0.38340 -0.37828 Alpha occ. eigenvalues -- -0.37447 -0.37264 -0.36549 -0.36350 -0.35467 Alpha occ. eigenvalues -- -0.35056 -0.34921 -0.31666 -0.31178 -0.30448 Alpha occ. eigenvalues -- -0.30230 -0.29983 -0.29663 -0.28397 -0.28094 Alpha occ. eigenvalues -- -0.27293 -0.25889 -0.24218 Alpha virt. eigenvalues -- -0.08248 -0.05209 -0.04082 -0.03242 -0.02391 Alpha virt. eigenvalues -- -0.01656 -0.01357 -0.00887 -0.00049 0.00328 Alpha virt. eigenvalues -- 0.00664 0.00717 0.00833 0.00979 0.01323 Alpha virt. eigenvalues -- 0.02065 0.02198 0.02436 0.02568 0.02611 Alpha virt. eigenvalues -- 0.03160 0.03481 0.04157 0.04308 0.04526 Alpha virt. eigenvalues -- 0.04982 0.05246 0.05332 0.05493 0.06194 Alpha virt. eigenvalues -- 0.06243 0.06557 0.06717 0.07194 0.07340 Alpha virt. eigenvalues -- 0.07653 0.07865 0.08225 0.08481 0.08809 Alpha virt. eigenvalues -- 0.08980 0.09228 0.09701 0.10001 0.10036 Alpha virt. eigenvalues -- 0.10216 0.10545 0.10641 0.10819 0.11019 Alpha virt. eigenvalues -- 0.11249 0.11616 0.11734 0.11895 0.11905 Alpha virt. eigenvalues -- 0.12197 0.12432 0.12475 0.12689 0.12933 Alpha virt. eigenvalues -- 0.13000 0.13201 0.13274 0.13428 0.13723 Alpha virt. eigenvalues -- 0.13879 0.14035 0.14385 0.14543 0.14660 Alpha virt. eigenvalues -- 0.14777 0.15019 0.15221 0.15376 0.15721 Alpha virt. eigenvalues -- 0.15942 0.16116 0.16259 0.16602 0.16907 Alpha virt. eigenvalues -- 0.17113 0.17313 0.17499 0.17654 0.17744 Alpha virt. eigenvalues -- 0.17891 0.18104 0.18333 0.18663 0.18803 Alpha virt. eigenvalues -- 0.18928 0.19182 0.19449 0.19656 0.20210 Alpha virt. eigenvalues -- 0.20287 0.20467 0.20628 0.20853 0.21169 Alpha virt. eigenvalues -- 0.21413 0.21929 0.22051 0.22181 0.22620 Alpha virt. eigenvalues -- 0.22765 0.22862 0.23112 0.23511 0.23768 Alpha virt. eigenvalues -- 0.23829 0.24041 0.24182 0.24420 0.24648 Alpha virt. eigenvalues -- 0.24732 0.25240 0.25363 0.25575 0.25736 Alpha virt. eigenvalues -- 0.25937 0.26082 0.26175 0.26399 0.26644 Alpha virt. eigenvalues -- 0.26762 0.26904 0.27206 0.27306 0.27645 Alpha virt. eigenvalues -- 0.27779 0.27957 0.28036 0.28416 0.28658 Alpha virt. eigenvalues -- 0.28860 0.29213 0.29297 0.29648 0.30033 Alpha virt. eigenvalues -- 0.30252 0.30424 0.30710 0.30769 0.30936 Alpha virt. eigenvalues -- 0.31163 0.31348 0.31695 0.32010 0.32400 Alpha virt. eigenvalues -- 0.32538 0.32799 0.33126 0.33420 0.33665 Alpha virt. eigenvalues -- 0.34031 0.34076 0.34570 0.34930 0.35114 Alpha virt. eigenvalues -- 0.35258 0.35627 0.35890 0.36267 0.36531 Alpha virt. eigenvalues -- 0.36844 0.37343 0.37712 0.37752 0.38065 Alpha virt. eigenvalues -- 0.38442 0.38568 0.38972 0.39186 0.39620 Alpha virt. eigenvalues -- 0.39659 0.40281 0.40656 0.40794 0.41085 Alpha virt. eigenvalues -- 0.41216 0.41583 0.41743 0.41988 0.42534 Alpha virt. eigenvalues -- 0.42962 0.43473 0.43816 0.43920 0.44386 Alpha virt. eigenvalues -- 0.44486 0.44945 0.45120 0.45307 0.45488 Alpha virt. eigenvalues -- 0.46042 0.46139 0.46587 0.46944 0.47330 Alpha virt. eigenvalues -- 0.47867 0.48043 0.48165 0.48396 0.48462 Alpha virt. eigenvalues -- 0.49169 0.49526 0.50093 0.50214 0.50440 Alpha virt. eigenvalues -- 0.50899 0.51087 0.51422 0.51525 0.52199 Alpha virt. eigenvalues -- 0.52697 0.52770 0.53202 0.53574 0.54144 Alpha virt. eigenvalues -- 0.54682 0.55369 0.55374 0.55471 0.55594 Alpha virt. eigenvalues -- 0.55898 0.56480 0.57047 0.57472 0.57808 Alpha virt. eigenvalues -- 0.58189 0.58445 0.58703 0.58999 0.59363 Alpha virt. eigenvalues -- 0.59541 0.60116 0.60319 0.60675 0.60916 Alpha virt. eigenvalues -- 0.61499 0.61602 0.61936 0.62068 0.62351 Alpha virt. eigenvalues -- 0.62848 0.63179 0.63504 0.63793 0.64271 Alpha virt. eigenvalues -- 0.64957 0.65111 0.65250 0.65522 0.65818 Alpha virt. eigenvalues -- 0.65944 0.66638 0.66820 0.67194 0.67343 Alpha virt. eigenvalues -- 0.68047 0.68562 0.68750 0.68812 0.69003 Alpha virt. eigenvalues -- 0.69457 0.69645 0.69966 0.70493 0.70741 Alpha virt. eigenvalues -- 0.71137 0.71304 0.71844 0.72182 0.72565 Alpha virt. eigenvalues -- 0.72795 0.72963 0.73325 0.73707 0.73818 Alpha virt. eigenvalues -- 0.74191 0.74436 0.75059 0.75606 0.75811 Alpha virt. eigenvalues -- 0.76400 0.76523 0.76744 0.76986 0.77135 Alpha virt. eigenvalues -- 0.77526 0.77702 0.78248 0.78621 0.78892 Alpha virt. eigenvalues -- 0.79391 0.79489 0.80062 0.80524 0.80626 Alpha virt. eigenvalues -- 0.81163 0.81438 0.81947 0.82356 0.82464 Alpha virt. eigenvalues -- 0.82617 0.83008 0.83137 0.83864 0.84098 Alpha virt. eigenvalues -- 0.84381 0.84695 0.84980 0.85785 0.86484 Alpha virt. eigenvalues -- 0.86664 0.86832 0.87209 0.87449 0.87811 Alpha virt. eigenvalues -- 0.88087 0.88240 0.88362 0.88529 0.88788 Alpha virt. eigenvalues -- 0.89166 0.89309 0.89789 0.90226 0.90371 Alpha virt. eigenvalues -- 0.90897 0.91157 0.91320 0.92105 0.92138 Alpha virt. eigenvalues -- 0.92823 0.93066 0.93166 0.93490 0.94160 Alpha virt. eigenvalues -- 0.94499 0.94741 0.95046 0.95285 0.95496 Alpha virt. eigenvalues -- 0.95685 0.96705 0.96800 0.96993 0.97713 Alpha virt. eigenvalues -- 0.97986 0.98797 0.99023 0.99418 0.99546 Alpha virt. eigenvalues -- 0.99750 1.00583 1.00907 1.01412 1.01681 Alpha virt. eigenvalues -- 1.02347 1.02509 1.02995 1.03298 1.03475 Alpha virt. eigenvalues -- 1.04121 1.04390 1.04700 1.05223 1.05620 Alpha virt. eigenvalues -- 1.05945 1.06356 1.07149 1.07672 1.08099 Alpha virt. eigenvalues -- 1.09185 1.09495 1.09989 1.10064 1.10421 Alpha virt. eigenvalues -- 1.10812 1.11633 1.12064 1.12240 1.12953 Alpha virt. eigenvalues -- 1.13313 1.13921 1.14282 1.15219 1.15556 Alpha virt. eigenvalues -- 1.16057 1.17075 1.17347 1.17595 1.18052 Alpha virt. eigenvalues -- 1.18429 1.19332 1.19697 1.20089 1.20402 Alpha virt. eigenvalues -- 1.20872 1.21201 1.21505 1.21825 1.22460 Alpha virt. eigenvalues -- 1.23315 1.23426 1.24493 1.24533 1.25473 Alpha virt. eigenvalues -- 1.26472 1.26559 1.27147 1.27317 1.27559 Alpha virt. eigenvalues -- 1.28597 1.29088 1.29989 1.30446 1.31121 Alpha virt. eigenvalues -- 1.31456 1.32258 1.32717 1.33134 1.33661 Alpha virt. eigenvalues -- 1.34246 1.34572 1.34839 1.35285 1.36055 Alpha virt. eigenvalues -- 1.36767 1.37130 1.38261 1.39032 1.39824 Alpha virt. eigenvalues -- 1.40285 1.40529 1.41403 1.41492 1.42115 Alpha virt. eigenvalues -- 1.42688 1.43057 1.43172 1.43636 1.43985 Alpha virt. eigenvalues -- 1.44110 1.44453 1.45554 1.46162 1.46508 Alpha virt. eigenvalues -- 1.46856 1.47844 1.48926 1.49127 1.50186 Alpha virt. eigenvalues -- 1.50995 1.51273 1.51874 1.52309 1.52855 Alpha virt. eigenvalues -- 1.53072 1.53605 1.53834 1.54622 1.55506 Alpha virt. eigenvalues -- 1.55887 1.57328 1.57601 1.58653 1.59582 Alpha virt. eigenvalues -- 1.60340 1.60695 1.61594 1.62351 1.62968 Alpha virt. eigenvalues -- 1.64052 1.65052 1.65871 1.66403 1.66999 Alpha virt. eigenvalues -- 1.67895 1.68493 1.69353 1.69932 1.71097 Alpha virt. eigenvalues -- 1.71864 1.72274 1.73285 1.73707 1.73954 Alpha virt. eigenvalues -- 1.75314 1.75716 1.76325 1.76933 1.78083 Alpha virt. eigenvalues -- 1.78335 1.79871 1.80357 1.80971 1.82115 Alpha virt. eigenvalues -- 1.82579 1.84110 1.84724 1.85331 1.87333 Alpha virt. eigenvalues -- 1.87686 1.88031 1.88450 1.89198 1.89963 Alpha virt. eigenvalues -- 1.90609 1.91576 1.92156 1.93658 1.95089 Alpha virt. eigenvalues -- 1.95728 1.97250 1.98004 1.98694 1.99558 Alpha virt. eigenvalues -- 1.99838 2.00866 2.01860 2.02177 2.03316 Alpha virt. eigenvalues -- 2.04039 2.04837 2.05172 2.06007 2.07239 Alpha virt. eigenvalues -- 2.08092 2.08247 2.08773 2.09798 2.10334 Alpha virt. eigenvalues -- 2.10538 2.13015 2.13373 2.14721 2.15382 Alpha virt. eigenvalues -- 2.16247 2.16794 2.17728 2.18526 2.19798 Alpha virt. eigenvalues -- 2.21272 2.22928 2.25025 2.25325 2.27115 Alpha virt. eigenvalues -- 2.27232 2.27788 2.29466 2.29979 2.30408 Alpha virt. eigenvalues -- 2.30725 2.33856 2.34726 2.35314 2.36556 Alpha virt. eigenvalues -- 2.38027 2.38467 2.39635 2.40540 2.42042 Alpha virt. eigenvalues -- 2.42979 2.43669 2.45434 2.46108 2.46327 Alpha virt. eigenvalues -- 2.46761 2.48648 2.50123 2.51233 2.52491 Alpha virt. eigenvalues -- 2.52891 2.53995 2.54631 2.55345 2.55994 Alpha virt. eigenvalues -- 2.56737 2.57102 2.59682 2.60509 2.62119 Alpha virt. eigenvalues -- 2.63545 2.63881 2.65173 2.65978 2.67859 Alpha virt. eigenvalues -- 2.67927 2.70763 2.72371 2.73965 2.75452 Alpha virt. eigenvalues -- 2.76514 2.76795 2.78171 2.80393 2.81259 Alpha virt. eigenvalues -- 2.83849 2.84181 2.85901 2.87300 2.87395 Alpha virt. eigenvalues -- 2.87981 2.89166 2.89469 2.89912 2.90976 Alpha virt. eigenvalues -- 2.91447 2.92873 2.93079 2.94390 2.94712 Alpha virt. eigenvalues -- 2.94917 2.95773 2.95902 2.97172 2.98702 Alpha virt. eigenvalues -- 2.99765 3.01102 3.02414 3.03854 3.04647 Alpha virt. eigenvalues -- 3.06414 3.07014 3.07618 3.09565 3.10056 Alpha virt. eigenvalues -- 3.10918 3.11477 3.12917 3.13359 3.14090 Alpha virt. eigenvalues -- 3.14625 3.15116 3.15550 3.17349 3.17585 Alpha virt. eigenvalues -- 3.18166 3.19435 3.21898 3.22585 3.23081 Alpha virt. eigenvalues -- 3.23602 3.24780 3.26086 3.26816 3.27254 Alpha virt. eigenvalues -- 3.28573 3.28915 3.29927 3.30860 3.31433 Alpha virt. eigenvalues -- 3.31738 3.32679 3.33039 3.34315 3.34489 Alpha virt. eigenvalues -- 3.35038 3.36299 3.37027 3.38192 3.38619 Alpha virt. eigenvalues -- 3.39581 3.40188 3.40753 3.41077 3.41398 Alpha virt. eigenvalues -- 3.41428 3.42402 3.42963 3.43198 3.44164 Alpha virt. eigenvalues -- 3.44430 3.44857 3.45690 3.46531 3.46768 Alpha virt. eigenvalues -- 3.47674 3.47880 3.48421 3.48818 3.49258 Alpha virt. eigenvalues -- 3.50662 3.50965 3.51498 3.52712 3.52866 Alpha virt. eigenvalues -- 3.53737 3.54230 3.55351 3.56312 3.56701 Alpha virt. eigenvalues -- 3.57690 3.57910 3.58353 3.59066 3.59079 Alpha virt. eigenvalues -- 3.59298 3.59802 3.60747 3.61189 3.61290 Alpha virt. eigenvalues -- 3.62244 3.62580 3.63040 3.63859 3.64287 Alpha virt. eigenvalues -- 3.64994 3.65561 3.66561 3.66980 3.67119 Alpha virt. eigenvalues -- 3.67972 3.68540 3.68645 3.69732 3.70012 Alpha virt. eigenvalues -- 3.70618 3.71294 3.72492 3.72761 3.73172 Alpha virt. eigenvalues -- 3.74037 3.75670 3.75925 3.76375 3.76941 Alpha virt. eigenvalues -- 3.77585 3.78557 3.78679 3.80410 3.80852 Alpha virt. eigenvalues -- 3.81571 3.82157 3.82911 3.83836 3.84059 Alpha virt. eigenvalues -- 3.84648 3.86422 3.87000 3.87325 3.88299 Alpha virt. eigenvalues -- 3.90239 3.90636 3.91513 3.92450 3.92676 Alpha virt. eigenvalues -- 3.92949 3.95008 3.96243 3.97746 3.98615 Alpha virt. eigenvalues -- 4.00113 4.00421 4.01034 4.01980 4.04224 Alpha virt. eigenvalues -- 4.04475 4.05446 4.05795 4.06639 4.07299 Alpha virt. eigenvalues -- 4.07668 4.08608 4.09458 4.10831 4.11861 Alpha virt. eigenvalues -- 4.13165 4.13779 4.15712 4.16506 4.16973 Alpha virt. eigenvalues -- 4.18542 4.19700 4.20944 4.22413 4.22797 Alpha virt. eigenvalues -- 4.24462 4.25865 4.27804 4.30861 4.32705 Alpha virt. eigenvalues -- 4.36833 4.38847 4.40100 4.43652 4.51079 Alpha virt. eigenvalues -- 4.51897 4.52350 4.54845 4.56869 4.59150 Alpha virt. eigenvalues -- 4.63902 4.67858 4.68849 4.73985 4.79171 Alpha virt. eigenvalues -- 4.80714 4.81558 4.81727 4.84500 4.86249 Alpha virt. eigenvalues -- 4.88753 4.95488 4.98605 5.02602 5.03118 Alpha virt. eigenvalues -- 5.05079 5.06677 5.07597 5.10162 5.10385 Alpha virt. eigenvalues -- 5.10588 5.13939 5.16182 5.16952 5.17342 Alpha virt. eigenvalues -- 5.20652 5.22338 5.26670 5.27857 5.28915 Alpha virt. eigenvalues -- 5.31604 5.35075 5.36610 5.40445 5.46038 Alpha virt. eigenvalues -- 5.53568 5.54392 5.59787 5.63374 5.68117 Alpha virt. eigenvalues -- 5.72744 5.77366 5.93764 5.95767 6.35786 Alpha virt. eigenvalues -- 6.46090 6.50662 6.63027 6.77197 6.83928 Alpha virt. eigenvalues -- 6.98572 7.11895 7.16538 7.27793 7.50800 Alpha virt. eigenvalues -- 8.16749 8.25589 8.27107 8.27227 8.30033 Alpha virt. eigenvalues -- 8.30238 8.35008 8.35301 8.36608 8.37944 Alpha virt. eigenvalues -- 8.39197 8.41485 8.42403 8.43554 8.44093 Alpha virt. eigenvalues -- 8.46963 8.49114 8.49590 8.50417 8.51483 Alpha virt. eigenvalues -- 8.52068 8.52824 8.54762 8.55192 8.56335 Alpha virt. eigenvalues -- 8.56776 8.57440 8.58187 8.59929 8.62115 Alpha virt. eigenvalues -- 8.65855 8.66527 8.66866 8.70007 8.70754 Alpha virt. eigenvalues -- 8.71053 8.71468 8.74439 8.76009 8.76915 Alpha virt. eigenvalues -- 8.77486 8.78761 8.79230 8.81251 8.83910 Alpha virt. eigenvalues -- 8.85003 8.86325 8.88507 8.90719 8.91078 Alpha virt. eigenvalues -- 8.93380 8.98323 9.07524 9.14984 9.19292 Alpha virt. eigenvalues -- 9.21463 9.25008 9.27890 9.50258 9.58000 Alpha virt. eigenvalues -- 9.75897 9.80293 17.34276 17.75368 17.85818 Alpha virt. eigenvalues -- 23.71022 23.74588 23.88211 23.92414 23.99219 Alpha virt. eigenvalues -- 24.01095 24.02426 24.02940 24.04239 24.06453 Alpha virt. eigenvalues -- 24.07438 24.08296 24.09229 24.11121 24.14960 Alpha virt. eigenvalues -- 24.17275 24.17660 24.20506 24.21048 24.25072 Alpha virt. eigenvalues -- 24.25611 24.29347 35.60825 35.62660 35.74120 Alpha virt. eigenvalues -- 35.76406 35.85791 50.17735 66.86342 66.91894 Alpha virt. eigenvalues -- 189.39291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.570713 -0.005289 0.000009 0.003621 -0.024357 -0.016948 2 F -0.005289 9.307850 0.000179 -0.000941 -0.028591 -0.006002 3 F 0.000009 0.000179 9.375715 0.002941 0.001139 0.000103 4 O 0.003621 -0.000941 0.002941 8.348963 0.035093 0.000119 5 N -0.024357 -0.028591 0.001139 0.035093 6.813171 -0.204470 6 N -0.016948 -0.006002 0.000103 0.000119 -0.204470 7.738900 7 N 0.000509 0.001825 0.000316 -0.001923 -0.019861 0.001157 8 N -0.183209 0.000528 -0.000020 0.022584 0.005200 -0.000010 9 N 0.000045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.002052 0.001067 -0.000822 0.008887 -0.035021 0.341196 11 C 0.001568 -0.032130 -0.005342 -0.013118 0.349764 -0.172723 12 C 0.459502 0.094643 0.000503 -0.194695 -0.531301 -0.811002 13 C -0.286147 -0.133480 -0.027773 0.292569 -0.265453 0.115514 14 C 0.409576 -0.035906 0.006174 -0.152379 -0.054883 -0.183048 15 C -0.112233 -0.010910 -0.003997 0.112514 0.001706 -0.003263 16 C -1.246010 0.031596 0.000298 -0.029530 -0.044649 -0.066223 17 C -2.653310 -0.002656 -0.000004 -0.024778 0.019315 0.016536 18 C 2.197143 0.008134 0.000033 -0.037021 -0.015622 -0.044956 19 C -0.014373 0.000000 0.000000 0.000122 -0.000008 0.000198 20 C 0.311149 0.000039 0.000001 0.004461 0.003313 -0.002705 21 C -0.285867 0.000005 0.000000 -0.000224 0.000895 0.000875 22 C -0.008534 -0.000001 0.000000 0.001476 -0.000149 -0.000073 23 C -0.042178 -0.000001 0.000000 0.000578 0.000116 0.000926 24 C -0.047476 -0.000007 0.000001 -0.006610 -0.001767 0.006527 25 C 0.292997 0.000011 -0.000003 0.014988 -0.001670 -0.001436 26 C -0.137385 -0.011221 -0.067151 -0.010674 -0.064186 0.528765 27 C 0.003837 0.006457 -0.083522 -0.004847 0.192593 0.167510 28 C 0.025495 -0.006060 0.298976 0.033925 0.006756 -0.096244 29 C -0.012552 0.075669 -0.170785 0.041559 0.038421 0.064058 30 C -0.024041 -0.045006 0.037719 -0.000341 0.123661 -0.027743 31 C -0.140938 0.148001 0.014467 -0.006003 0.210838 0.083858 32 H -0.000090 0.000005 -0.000159 -0.000775 0.018333 -0.037114 33 H 0.000623 0.014213 -0.000377 -0.001092 -0.051225 -0.002467 34 H -0.008584 -0.000936 0.000878 0.103201 -0.038719 0.080214 35 H -0.141560 0.021344 0.000406 -0.019727 -0.022723 -0.016601 36 H -0.181639 -0.000053 0.000000 -0.000823 -0.000418 0.000016 37 H 0.006333 0.000003 0.000000 0.000293 0.000070 0.000052 38 H 0.000759 0.000000 0.000000 -0.000004 -0.000002 0.000000 39 H 0.000533 0.000000 0.000000 -0.000158 0.000012 0.000045 40 H 0.005633 0.000057 -0.000024 0.007136 0.001614 -0.004717 41 H -0.002147 -0.002023 -0.020834 -0.012167 -0.004651 -0.001334 42 H -0.000056 -0.001202 -0.016212 -0.000443 -0.001013 0.000498 43 H 0.001233 -0.022826 -0.001485 -0.000021 -0.000090 -0.001792 44 H -0.036566 -0.034980 -0.000072 0.012963 0.081474 0.049074 45 H -0.045827 0.001057 0.000062 0.001870 -0.037431 0.030213 46 H -0.001910 -0.001862 0.000733 -0.007563 -0.001028 0.001058 47 H 0.007640 -0.000658 -0.000204 0.000570 -0.001108 -0.000462 48 H 0.000771 0.002743 -0.002049 0.009600 0.003643 0.000767 7 8 9 10 11 12 1 S 0.000509 -0.183209 0.000045 -0.002052 0.001568 0.459502 2 F 0.001825 0.000528 0.000000 0.001067 -0.032130 0.094643 3 F 0.000316 -0.000020 0.000000 -0.000822 -0.005342 0.000503 4 O -0.001923 0.022584 0.000000 0.008887 -0.013118 -0.194695 5 N -0.019861 0.005200 0.000000 -0.035021 0.349764 -0.531301 6 N 0.001157 -0.000010 0.000000 0.341196 -0.172723 -0.811002 7 N 6.964736 -0.000316 0.000000 0.274021 0.180301 0.074911 8 N -0.000316 7.130178 0.000009 0.000883 0.007636 0.058972 9 N 0.000000 0.000009 6.969334 0.000000 0.000000 0.000000 10 C 0.274021 0.000883 0.000000 4.966594 -0.187917 -0.111780 11 C 0.180301 0.007636 0.000000 -0.187917 5.798410 -0.844448 12 C 0.074911 0.058972 0.000000 -0.111780 -0.844448 14.248394 13 C 0.019884 0.093988 -0.000007 -0.042227 0.080126 -1.955883 14 C 0.000313 -0.368503 0.000018 -0.012376 -0.054500 1.434202 15 C -0.000690 0.107623 0.000000 0.001461 0.005890 -0.218157 16 C 0.002616 0.424399 -0.000097 -0.008202 -0.025804 0.535124 17 C -0.000400 -0.000234 0.000134 0.003898 -0.003601 -0.327728 18 C 0.000020 -0.133086 -0.002655 -0.004514 0.011748 0.274222 19 C 0.000000 0.001034 -0.148925 0.000030 -0.000012 -0.001004 20 C -0.000015 -0.199514 0.024230 -0.001303 0.001346 -0.001135 21 C -0.000007 -0.074163 0.003282 0.000054 0.000279 -0.037658 22 C 0.000004 -0.023368 -0.042764 -0.000102 -0.000014 0.001349 23 C 0.000001 0.020499 0.526040 0.000104 -0.000042 -0.003717 24 C 0.000014 0.064510 -0.017559 0.001162 -0.000620 -0.030165 25 C 0.000025 0.154885 -0.000301 0.000257 -0.000021 0.061207 26 C 0.019237 0.071928 -0.000002 0.033122 0.084750 -2.354497 27 C -0.016046 0.005999 0.000000 0.035275 0.081616 -1.779852 28 C 0.007184 -0.002122 0.000000 -0.027873 -0.068617 0.745736 29 C 0.000607 0.002482 0.000000 0.020844 0.047300 -0.529849 30 C -0.026072 -0.009110 0.000000 0.006804 0.080468 -0.648107 31 C -0.004539 -0.003936 0.000000 0.011454 0.000998 -1.488330 32 H -0.020747 -0.000163 0.000000 0.415612 -0.022876 0.019673 33 H 0.005189 -0.000177 0.000000 -0.010548 0.366883 0.099253 34 H 0.001373 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-0.000658 0.002743 3 F -0.001485 -0.000072 0.000062 0.000733 -0.000204 -0.002049 4 O -0.000021 0.012963 0.001870 -0.007563 0.000570 0.009600 5 N -0.000090 0.081474 -0.037431 -0.001028 -0.001108 0.003643 6 N -0.001792 0.049074 0.030213 0.001058 -0.000462 0.000767 7 N -0.000499 -0.012483 0.005697 0.000023 0.000007 -0.000072 8 N -0.000133 0.020074 -0.022450 -0.010374 0.007211 0.004518 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C 0.000193 -0.000047 -0.010058 -0.000739 0.000128 0.000269 11 C 0.001349 0.062327 0.002862 0.002246 -0.000600 -0.001416 12 C 0.010641 -0.196875 0.186203 -0.022330 -0.002392 -0.024105 13 C 0.007114 -0.017937 0.142204 0.002260 -0.035440 0.001208 14 C -0.003359 -0.013640 -0.039178 0.011660 -0.083860 -0.128262 15 C 0.003108 0.051922 -0.064636 0.335584 0.525193 0.485473 16 C -0.002926 -0.012310 0.012461 0.011495 0.013590 -0.059698 17 C -0.000159 0.031506 0.024331 -0.012020 0.010343 -0.008433 18 C -0.000424 -0.036113 -0.029705 -0.008054 -0.041865 -0.005532 19 C 0.000000 0.000115 0.000913 0.000076 -0.000024 0.000001 20 C -0.000016 -0.002943 0.005439 0.000164 -0.003023 0.001692 21 C -0.000012 -0.000852 0.004652 0.002150 -0.001747 -0.000318 22 C 0.000000 -0.000646 0.000157 0.000628 -0.000112 0.000057 23 C 0.000000 0.000221 0.004680 0.000957 -0.000389 -0.000003 24 C 0.000001 0.002374 0.002799 -0.001156 0.001213 -0.000450 25 C 0.000006 0.000282 -0.008925 0.004869 0.001403 0.000055 26 C -0.014579 0.091962 0.046808 0.029719 0.013398 0.006797 27 C 0.001743 0.046668 0.024474 0.027374 -0.016875 0.051061 28 C 0.000736 -0.027352 -0.008546 0.008575 -0.010226 -0.027568 29 C -0.115640 0.017545 0.003040 -0.002916 0.001762 0.019943 30 C 0.401117 0.037584 -0.007775 -0.007857 0.005573 0.023774 31 C 0.016411 0.135954 0.007692 -0.013548 0.016034 0.055757 32 H -0.000029 0.001302 -0.002786 -0.000008 0.000007 -0.000036 33 H -0.004110 -0.038681 0.013491 -0.000020 -0.000116 -0.000636 34 H -0.000118 -0.003972 0.016646 0.005077 -0.000510 0.001158 35 H -0.006706 -0.052797 0.007699 -0.002401 -0.026709 -0.026613 36 H -0.000005 0.000409 -0.001810 -0.000919 0.000710 -0.000391 37 H 0.000000 0.000392 -0.000378 0.000423 -0.000233 0.000023 38 H 0.000000 -0.000019 -0.000096 -0.000038 0.000029 -0.000001 39 H 0.000000 0.000014 -0.000307 0.000140 -0.000016 -0.000011 40 H -0.000001 0.000388 -0.002947 -0.005662 0.001436 0.000417 41 H 0.001880 0.002395 -0.002532 -0.001897 0.000611 -0.000129 42 H 0.002766 0.000378 -0.000088 -0.000083 0.000078 -0.000299 43 H 0.660656 -0.000305 0.000181 0.000313 0.000103 -0.000851 44 H -0.000305 0.837345 -0.088811 -0.000679 0.000421 0.002908 45 H 0.000181 -0.088811 0.725075 0.003619 -0.002679 -0.000712 46 H 0.000313 -0.000679 0.003619 0.649111 -0.016809 -0.032062 47 H 0.000103 0.000421 -0.002679 -0.016809 0.599998 -0.004995 48 H -0.000851 0.002908 -0.000712 -0.032062 -0.004995 0.618520 Mulliken charges: 1 1 S -0.638411 2 F -0.332680 3 F -0.339817 4 O -0.534177 5 N 0.543272 6 N -0.526843 7 N -0.457593 8 N -0.189017 9 N -0.309222 10 C 0.323071 11 C 0.306947 12 C -0.348943 13 C -0.076541 14 C -0.075115 15 C -0.341839 16 C 1.078989 17 C 0.672003 18 C -0.174419 19 C -0.673196 20 C 0.723940 21 C -0.112106 22 C -0.361656 23 C 0.877247 24 C -0.436886 25 C -0.049703 26 C 0.329973 27 C -0.180780 28 C -0.052912 29 C 0.099373 30 C -0.181546 31 C 0.231502 32 H 0.013906 33 H 0.003034 34 H 0.473788 35 H 0.061316 36 H 0.022952 37 H 0.010643 38 H 0.069230 39 H 0.077145 40 H -0.028177 41 H 0.042274 42 H 0.070237 43 H 0.066534 44 H 0.090083 45 H 0.103358 46 H 0.053680 47 H 0.043595 48 H 0.033486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.638411 2 F -0.332680 3 F -0.339817 4 O -0.060388 5 N 0.543272 6 N -0.526843 7 N -0.457593 8 N -0.189017 9 N -0.309222 10 C 0.336976 11 C 0.309981 12 C -0.155502 13 C -0.076541 14 C -0.013799 15 C -0.211079 16 C 1.078989 17 C 0.694955 18 C -0.174419 19 C -0.673196 20 C 0.723940 21 C -0.101463 22 C -0.292425 23 C 0.877247 24 C -0.359741 25 C -0.077879 26 C 0.329973 27 C -0.138505 28 C -0.052912 29 C 0.169609 30 C -0.115012 31 C 0.231502 Electronic spatial extent (au): = 100261.7435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0393 Y= 1.1621 Z= -2.2646 Tot= 12.3054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.8452 YY= -199.1212 ZZ= -235.4998 XY= -96.1611 XZ= -91.1455 YZ= 11.6477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3102 YY= 13.0342 ZZ= -23.3444 XY= -96.1611 XZ= -91.1455 YZ= 11.6477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.5173 YYY= -5295.3480 ZZZ= -4041.6125 XYY= -990.6895 XXY= -1664.6805 XXZ= -1216.0380 XZZ= -1029.5894 YZZ= -1446.6832 YYZ= -1032.1464 XYZ= -551.0581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3781.2573 YYYY= -98719.5844 ZZZZ= -61764.1375 XXXY= -2019.2230 XXXZ= -2571.1680 YYYX= -11591.4244 YYYZ= -25634.4501 ZZZX= -12693.7347 ZZZY= -23156.9738 XXYY= -15903.3772 XXZZ= -10952.3630 YYZZ= -20594.0571 XXYZ= -8275.2275 YYXZ= -4791.9425 ZZXY= -5398.0816 N-N= 3.124839420883D+03 E-N=-1.045778912386D+04 KE= 1.789774732982D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\10-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=methanol)\\Isavuconazole_GALJUC_2113413_M06L_opt _methanol_UV\\0,1\S,0,-2.890045,8.121094,6.738571\F,0,-1.792116,10.950 682,2.99857\F,0,2.392195,9.331471,-0.056332\O,0,1.183377,8.321442,4.47 1859\N,0,1.088361,11.290899,4.951933\N,0,2.381187,11.058499,5.299794\N ,0,2.20131,12.985558,4.100833\N,0,-0.46505,7.306449,6.529157\N,0,3.549 655,3.957799,12.089572\C,0,2.996019,12.106252,4.766361\C,0,1.007158,12 .431278,4.235563\C,0,0.044747,10.326656,5.22122\C,0,0.056252,9.133932, 4.228854\C,0,-1.259297,8.308581,4.41117\C,0,-1.27565,7.085632,3.495233 \C,0,-1.414471,7.886306,5.842486\C,0,-2.156193,7.390676,8.102311\C,0,- 0.862111,7.021181,7.818573\C,0,2.797044,4.480331,11.363026\C,0,0.07334 2,6.371378,8.737686\C,0,-0.235886,6.211282,10.098179\C,0,0.650157,5.59 1948,10.96143\C,0,1.880512,5.116421,10.478674\C,0,2.202508,5.273328,9. 121861\C,0,1.306547,5.893564,8.267297\C,0,0.173483,9.63388,2.798815\C, 0,1.244991,9.243916,1.993884\C,0,1.346516,9.726021,0.697729\C,0,0.4165 72,10.596553,0.150055\C,0,-0.652916,10.997897,0.943643\C,0,-0.75198,10 .514492,2.237908\H,0,4.063767,12.241339,4.872825\H,0,0.06779,12.812406 ,3.857887\H,0,1.017034,7.871447,5.319917\H,0,-2.099518,8.960824,4.1534 64\H,0,-2.712613,7.262047,9.019503\H,0,-1.176407,6.584226,10.491126\H, 0,0.401657,5.475936,12.010856\H,0,3.15209,4.906133,8.747318\H,0,1.5536 22,6.009399,7.217664\H,0,1.993614,8.567767,2.386723\H,0,0.530885,10.95 1947,-0.867342\H,0,-1.406555,11.683256,0.573168\H,0,-0.90922,10.856112 ,5.179703\H,0,0.18452,9.948817,6.23675\H,0,-0.415561,6.444538,3.702509 \H,0,-2.186794,6.502494,3.646026\H,0,-1.23389,7.38892,2.445945\\Versio n=ES64L-G09RevD.01\HF=-1795.8688409\RMSD=3.591e-09\PG=C01 [X(C22H17F2N 5O1S1)]\\@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 1 days 21 hours 17 minutes 15.2 seconds. File lengths (MBytes): RWF= 2330 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 01:05:37 2024.