Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_carbontetrachloride_UV.com Output=Isavuconazole_GALJUC_2113413_opt_carbontetrachloride_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-16817.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= 16819. 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 2-Feb-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=car bontetrachloride) ---------------------------------------------------------------------- 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=11,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=11/2; 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_carbontetrachloride_UV ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97667 7.97153 6.69631 F -2.01849 10.81066 2.78361 F 2.3659 9.37738 -0.10387 O 1.10503 8.43501 4.44381 N 1.12371 11.22822 5.09108 N 2.13013 10.95065 5.96497 N 2.71276 12.66832 4.59769 N -0.4858 7.37057 6.50128 N 3.75624 4.17893 12.01957 C 3.05235 11.83916 5.62572 C 1.49514 12.25117 4.28828 C -0.10197 10.44946 5.09864 C -0.04614 9.20076 4.15968 C -1.34436 8.33084 4.37055 C -1.35872 7.09656 3.4448 C -1.46562 7.88375 5.80848 C -2.18901 7.26823 8.0637 C -0.867 7.02073 7.78724 C 2.97639 4.66392 11.30465 C 0.122 6.42461 8.70323 C -0.11882 6.34696 10.08658 C 0.80995 5.76964 10.9411 C 2.01433 5.25936 10.42584 C 2.26995 5.33969 9.04689 C 1.33199 5.91638 8.20005 C 0.06531 9.65294 2.70023 C 1.18045 9.30281 1.9307 C 1.27772 9.73226 0.61294 C 0.29986 10.51068 0.00681 C -0.8171 10.86823 0.76116 C -0.9113 10.43778 2.07728 H 4.00061 11.89563 6.14237 H 0.85604 12.65355 3.51537 H 0.96147 8.01849 5.31558 H -2.20802 8.95764 4.13483 H -2.73958 7.06091 8.96907 H -1.03217 6.75659 10.50449 H 0.61507 5.71788 12.00657 H 3.19902 4.9481 8.64749 H 1.52828 5.97079 7.13602 H 1.96512 8.69985 2.36756 H 0.41325 10.82584 -1.02393 H -1.61374 11.47353 0.34372 H -0.93117 11.09835 4.81343 H -0.25096 10.12533 6.12897 H -0.47125 6.4841 3.61714 H -2.24649 6.48803 3.63641 H -1.37306 7.40123 2.39589 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976665 7.971531 6.696312 2 9 0 -2.018494 10.810661 2.783614 3 9 0 2.365896 9.377376 -0.103865 4 8 0 1.105027 8.435015 4.443815 5 7 0 1.123708 11.228219 5.091075 6 7 0 2.130127 10.950646 5.964973 7 7 0 2.712757 12.668317 4.597695 8 7 0 -0.485797 7.370570 6.501277 9 7 0 3.756242 4.178932 12.019565 10 6 0 3.052351 11.839156 5.625716 11 6 0 1.495135 12.251166 4.288276 12 6 0 -0.101971 10.449457 5.098643 13 6 0 -0.046144 9.200764 4.159677 14 6 0 -1.344357 8.330842 4.370550 15 6 0 -1.358721 7.096560 3.444799 16 6 0 -1.465619 7.883749 5.808478 17 6 0 -2.189014 7.268234 8.063700 18 6 0 -0.866995 7.020726 7.787238 19 6 0 2.976390 4.663917 11.304650 20 6 0 0.122004 6.424609 8.703228 21 6 0 -0.118822 6.346958 10.086577 22 6 0 0.809953 5.769644 10.941102 23 6 0 2.014328 5.259361 10.425836 24 6 0 2.269952 5.339690 9.046895 25 6 0 1.331991 5.916376 8.200051 26 6 0 0.065307 9.652942 2.700225 27 6 0 1.180454 9.302810 1.930699 28 6 0 1.277721 9.732264 0.612942 29 6 0 0.299860 10.510676 0.006812 30 6 0 -0.817101 10.868228 0.761156 31 6 0 -0.911303 10.437782 2.077277 32 1 0 4.000614 11.895630 6.142371 33 1 0 0.856044 12.653546 3.515366 34 1 0 0.961468 8.018490 5.315584 35 1 0 -2.208016 8.957642 4.134826 36 1 0 -2.739575 7.060915 8.969071 37 1 0 -1.032169 6.756585 10.504485 38 1 0 0.615068 5.717876 12.006571 39 1 0 3.199019 4.948099 8.647486 40 1 0 1.528281 5.970793 7.136017 41 1 0 1.965120 8.699848 2.367555 42 1 0 0.413245 10.825844 -1.023926 43 1 0 -1.613736 11.473526 0.343723 44 1 0 -0.931168 11.098351 4.813434 45 1 0 -0.250959 10.125332 6.128966 46 1 0 -0.471253 6.484099 3.617141 47 1 0 -2.246492 6.488027 3.636410 48 1 0 -1.373055 7.401228 2.395891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928281 0.000000 3 F 8.761379 5.441941 0.000000 4 O 4.684951 4.261026 4.812404 0.000000 5 N 5.476848 3.920735 5.652968 2.867278 0.000000 6 N 5.957290 5.229885 6.273879 3.113383 1.361478 7 N 7.670301 5.396898 5.749371 4.530929 2.200541 8 N 2.569750 5.291919 7.469091 2.810145 4.411421 9 N 9.383649 12.752654 13.264028 9.084887 10.228717 10 C 7.242495 5.903288 6.273729 4.095990 2.092546 11 C 6.641604 4.084685 5.320507 3.839191 1.352355 12 C 4.117831 3.027026 5.857117 2.437954 1.452176 13 C 4.066139 2.894043 4.901726 1.411489 2.519252 14 C 2.864036 3.020319 5.906065 2.452693 3.873667 15 C 3.735727 3.829754 5.627425 2.976499 5.093455 16 C 1.754769 4.245266 7.201891 2.962165 4.290077 17 C 1.727649 6.360595 9.586699 5.031466 5.957525 18 C 2.558292 6.381678 8.847310 4.131291 5.379144 19 C 8.222892 11.633546 12.358949 8.049487 9.226646 20 C 4.002803 7.672093 9.556086 4.811514 6.093089 21 C 4.722330 8.767364 10.917984 6.139915 7.094056 22 C 6.099592 9.997829 11.722968 7.028941 8.007328 23 C 6.795236 10.270547 11.311775 6.833460 8.054821 24 C 6.322880 9.356868 10.002426 5.668018 7.185900 25 C 5.004939 8.032283 9.055523 4.528174 6.158311 26 C 5.296173 2.385266 3.637522 2.367376 3.052519 27 C 6.462585 3.637904 2.355904 2.659795 3.701134 28 C 7.629376 4.091429 1.350512 4.048242 4.723905 29 C 7.869707 3.629791 2.359051 4.964238 5.200320 30 C 6.948428 2.353082 3.619720 4.814258 4.758627 31 C 5.628819 1.365219 4.076993 3.698265 3.721430 32 H 8.024203 6.977684 6.930323 4.821346 3.134844 33 H 6.835886 3.492085 5.109968 4.326663 2.141509 34 H 4.173429 4.804921 5.761026 0.976772 3.221659 35 H 2.850342 2.301168 6.250068 3.368214 4.143708 36 H 2.459851 7.269142 10.665364 6.094839 6.879697 37 H 4.445148 8.776116 11.443447 6.642022 7.344952 38 H 6.795466 10.859790 12.771844 8.050974 8.857013 39 H 7.147538 9.796789 9.843715 5.849294 7.509653 40 H 4.948821 7.412648 8.045017 3.674165 5.655616 41 H 6.609828 4.527452 2.593758 2.262908 3.810275 42 H 8.901723 4.517847 2.599503 6.007563 6.169271 43 H 7.380849 2.560525 4.520138 5.782298 5.485538 44 H 4.184052 2.320606 6.165405 3.372843 2.077611 45 H 3.519973 3.845157 6.801143 2.745105 2.045308 46 H 4.239202 4.669889 5.501486 2.640856 5.217572 47 H 3.478065 4.411849 6.603947 3.959210 5.995308 48 H 4.624979 3.491583 4.912606 3.376921 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466276 6.474604 0.000000 9 N 9.228133 11.324428 7.657216 0.000000 10 C 1.324780 1.363693 5.766573 10.002790 0.000000 11 C 2.214922 1.323767 5.713290 11.403789 2.093662 12 C 2.446217 3.618975 3.405033 10.104675 3.486949 13 C 3.325257 4.452788 3.004329 10.072476 4.325628 14 C 4.634393 5.943522 2.489828 10.087710 5.763224 15 C 5.777310 6.996469 3.190476 10.402020 6.834191 16 C 4.728608 6.466600 1.305134 8.920264 6.007554 17 C 6.051429 8.074741 2.313566 7.780663 7.369464 18 C 5.267605 7.408312 1.386145 6.882057 6.576528 19 C 8.291639 10.446203 6.510384 1.163823 9.150963 20 C 5.658234 7.908937 2.472418 5.408220 6.882974 21 C 6.575662 8.837717 3.746576 4.842819 7.753700 22 C 7.303937 9.563010 4.894280 3.517679 8.373808 23 C 7.232111 9.452389 5.109794 2.596452 8.210502 24 C 6.403173 8.584884 4.266005 3.520395 7.386452 25 C 5.565651 7.776387 2.881817 4.846070 6.683275 26 C 4.075058 4.438679 4.467766 11.420941 4.718099 27 C 4.460113 4.559326 5.234513 11.604914 4.856974 28 C 5.554754 5.153445 6.584837 12.926469 5.719808 29 C 6.248450 5.617267 7.256418 14.012273 6.396339 30 C 5.981025 5.515365 6.729960 13.871334 6.291208 31 C 4.962611 4.945867 5.400057 12.641530 5.501438 32 H 2.103137 2.154448 6.382230 9.703018 1.081353 33 H 3.244030 2.149195 6.214985 12.351179 3.152867 34 H 3.222578 5.020286 1.979961 8.215615 4.366402 35 H 5.112826 6.180402 3.329403 10.980781 6.180399 36 H 6.918714 8.959900 3.356398 7.733497 8.219247 37 H 6.942437 9.157686 4.086707 5.645232 8.143600 38 H 8.134998 10.373060 5.852484 3.497927 9.172008 39 H 6.661004 8.731496 4.904329 3.503289 7.525907 40 H 5.150971 7.259676 2.533531 5.658941 6.248318 41 H 4.246732 4.613159 4.986144 10.807779 4.653272 42 H 7.197775 6.347053 8.329218 15.016315 7.225609 43 H 6.774095 6.184040 7.484782 14.777451 7.057301 44 H 3.274047 3.973604 4.116251 11.035329 4.132435 45 H 2.525393 4.194660 2.789709 9.279897 3.755304 46 H 5.677106 7.024525 3.017330 9.684330 6.717648 47 H 6.670230 7.982118 3.476549 10.566079 7.789073 48 H 6.132618 7.020258 4.200281 11.371367 7.050616 11 12 13 14 15 11 C 0.000000 12 C 2.540393 0.000000 13 C 3.420092 1.563332 0.000000 14 C 4.841325 2.561674 1.576892 0.000000 15 C 5.951967 3.944178 2.581004 1.542943 0.000000 16 C 5.491030 2.991030 2.543223 1.510706 2.493606 17 C 7.256472 4.823639 4.854684 3.934709 4.696073 18 C 6.721599 4.423799 4.311097 3.690262 4.370849 19 C 10.439826 9.025702 8.987176 8.955274 9.299903 20 C 7.438149 5.407643 5.327210 4.955405 5.504102 21 C 8.431182 6.458349 6.578574 6.173386 6.797975 22 C 9.313415 7.540993 7.648085 7.373801 7.915707 23 C 9.317969 7.732710 7.684071 7.575041 7.967913 24 C 8.426939 6.879275 6.645080 6.624079 6.901981 25 C 7.447024 5.676601 5.386194 5.259046 5.589739 26 C 3.364087 2.532751 1.531955 2.554425 3.019493 27 C 3.788139 3.604897 2.546232 3.643112 3.688827 28 C 4.460966 4.747571 3.822884 4.791544 4.681578 29 C 4.773774 5.108029 4.368281 5.147556 5.121214 30 C 4.438415 4.415945 3.863257 4.443428 4.660555 31 C 3.737355 3.127908 2.571984 3.144174 3.637865 32 H 3.137116 4.473476 5.250679 6.664516 7.683127 33 H 1.080619 2.877945 3.626401 4.925330 5.982496 34 H 4.388133 2.662248 1.936279 2.511470 3.119787 35 H 4.958243 2.754974 2.175642 1.092864 2.158950 36 H 8.171984 5.780950 5.913019 4.970487 5.694349 37 H 8.672885 6.612541 6.870433 6.340418 7.075407 38 H 10.150393 8.403658 8.610543 8.305164 8.893849 39 H 8.674141 7.331832 6.982598 7.097704 7.242709 40 H 6.895927 5.183343 4.665847 4.633539 4.819463 41 H 4.064716 3.846146 2.740037 3.885974 3.844334 42 H 5.605490 6.155726 5.451758 6.197949 6.084154 43 H 5.082254 5.093468 4.710021 5.115111 5.370245 44 H 2.737101 1.090860 2.193514 2.833016 4.250917 45 H 3.310008 1.090330 2.185149 2.740026 4.195873 46 H 6.129940 4.249151 2.802736 2.177245 1.091975 47 H 6.902063 4.736035 3.531895 2.179169 1.093236 48 H 5.943865 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447077 0.000000 18 C 2.240234 1.373108 0.000000 19 C 7.765737 6.630809 5.718247 0.000000 20 C 3.609600 2.541949 1.473944 4.244402 0.000000 21 C 4.741067 3.037511 2.510117 3.727823 1.406301 22 C 5.999291 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223346 4.285630 1.432631 2.811774 24 C 5.560042 4.956645 3.775322 2.460321 2.430810 25 C 4.173344 3.774068 2.495104 3.729777 1.405545 26 C 3.890375 6.287739 5.803055 10.363441 6.816259 27 C 4.904346 7.287422 6.610522 10.612053 7.434481 28 C 6.159263 8.579248 7.963841 11.953503 8.816405 29 C 6.608857 9.034455 8.606761 12.999598 9.610163 30 C 5.899419 8.256467 8.010717 12.808174 9.148999 31 C 4.555460 6.893173 6.654464 11.558377 7.815146 32 H 6.788695 7.963403 7.082647 8.944039 7.178696 33 H 5.779225 7.678627 7.276429 11.357948 8.139557 34 H 2.480293 4.247418 3.232319 7.154158 3.836833 35 H 2.122619 4.276741 4.346274 9.834659 5.719751 36 H 3.505619 1.079720 2.214701 6.623653 2.943500 37 H 4.848800 2.749092 2.735047 4.592175 2.164913 38 H 6.887425 5.080622 4.657972 2.679434 3.413892 39 H 6.199746 5.895314 4.644166 2.681575 3.413387 40 H 3.792782 4.045025 2.695143 4.602439 2.154000 41 H 4.927062 7.193915 6.341395 9.858148 6.979580 42 H 7.672535 10.100163 9.682693 14.019017 10.680506 43 H 6.540029 8.809851 8.705801 13.696056 9.918956 44 H 3.407259 5.178436 5.047242 9.940163 6.171186 45 H 2.569593 3.957558 3.573226 8.187218 4.523414 46 H 2.783836 4.830886 4.223066 8.619577 5.120915 47 H 2.697347 4.495878 4.406376 9.455569 5.593428 48 H 3.447774 5.727786 5.428398 10.284772 6.555264 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793165 2.429913 1.404733 0.000000 25 C 2.418520 2.794175 2.418961 1.389058 0.000000 26 C 8.094543 9.140380 9.098753 7.984035 6.768641 27 C 8.771746 9.685448 9.445220 8.217881 7.127108 28 C 10.156790 11.072130 10.809364 9.560899 8.492830 29 C 10.913913 11.928800 11.792869 10.599220 9.449976 30 C 10.387153 11.501051 11.527464 10.428236 9.191115 31 C 9.028386 10.164725 10.250551 9.202527 7.934976 32 H 7.957027 8.410460 8.144536 7.376435 6.863459 33 H 9.159925 10.125798 10.186765 9.278439 8.219626 34 H 5.169470 6.060257 5.902201 4.776063 3.588359 35 H 6.826693 8.099189 8.431031 7.567707 6.189265 36 H 2.937159 4.260920 5.288417 5.297550 4.298722 37 H 1.084732 2.134971 3.395439 3.877649 3.406702 38 H 2.149585 1.084382 2.160298 3.411942 3.878527 39 H 3.877610 3.412220 2.159376 1.084452 2.150245 40 H 3.400037 3.877516 3.400777 2.144719 1.083356 41 H 8.334399 9.133795 8.762150 7.483125 6.493580 42 H 11.991113 12.995554 12.831455 11.617516 10.489458 43 H 11.110341 12.276521 12.386593 11.333675 10.063852 44 H 7.144346 8.305115 8.617935 7.831445 6.591201 45 H 5.473231 6.576793 6.875485 6.145866 4.950801 46 H 6.480480 7.469427 7.350947 6.189193 4.957526 47 H 6.793492 7.950878 8.109286 7.140749 5.827448 48 H 7.863284 8.969293 8.974518 7.858581 6.573457 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836406 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387606 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688995 5.693347 6.532142 7.297860 7.295437 33 H 3.208324 3.720732 4.139537 4.148636 3.684080 34 H 3.211641 3.626966 5.015165 5.901845 5.659252 35 H 2.776602 4.056975 5.015383 5.073643 4.119057 36 H 7.340599 8.362500 9.648817 10.072790 9.249941 37 H 8.396417 9.213510 10.584559 11.228029 10.577539 38 H 10.119044 10.709557 12.098314 12.925343 12.451369 39 H 8.205219 8.255504 9.546388 10.677483 10.647598 40 H 5.947669 6.190206 7.534053 8.540792 8.374040 41 H 2.151359 1.081715 2.148736 3.409589 3.875970 42 H 3.919957 3.411459 2.150017 1.083793 2.168425 43 H 3.418598 3.877886 3.386000 2.168511 1.084096 44 H 2.747330 3.999134 4.938574 4.996439 4.060409 45 H 3.475549 4.511201 5.737411 6.158950 5.448467 46 H 3.342185 3.676595 4.757594 5.462821 5.243744 47 H 4.029584 4.751464 5.664496 5.986618 5.431059 48 H 2.689186 3.217581 3.954649 4.263216 3.873181 31 32 33 34 35 31 C 0.000000 32 H 6.540431 0.000000 33 H 3.178243 4.167003 0.000000 34 H 4.454983 4.995218 4.973494 0.000000 35 H 2.847066 7.156053 4.840651 3.510246 0.000000 36 H 7.889400 8.763267 8.599354 5.287971 5.220158 37 H 9.196937 8.412296 9.337413 5.700148 6.841040 38 H 11.099468 9.165992 10.966410 7.083934 8.968292 39 H 9.497316 7.428751 9.549979 5.053267 8.104108 40 H 7.176100 6.496419 7.630217 2.797913 5.646975 41 H 3.373201 5.348410 4.263713 3.187858 4.539248 42 H 3.394478 8.085139 4.913424 6.954939 6.080618 43 H 2.138080 8.082290 4.189461 6.579388 4.588606 44 H 2.814836 5.169546 2.701433 3.649626 2.583309 45 H 4.117021 4.605432 3.801082 2.563270 3.028228 46 H 4.265728 7.460499 6.311430 2.700325 3.066392 47 H 4.451313 8.634138 6.903188 3.931024 2.519702 48 H 3.087943 7.944311 5.814546 3.788881 2.478604 36 37 38 39 40 36 H 0.000000 37 H 2.316322 0.000000 38 H 4.720571 2.459384 0.000000 39 H 6.311443 4.962058 4.307297 0.000000 40 H 4.771064 4.303481 4.961877 2.474229 0.000000 41 H 8.270446 8.886486 10.179658 7.418602 5.511515 42 H 11.134404 12.310660 13.997354 11.655241 9.560308 43 H 9.753731 11.217345 13.195344 11.605873 9.289112 44 H 6.069641 7.158854 9.114910 8.341702 6.142893 45 H 4.863132 5.577088 7.397426 6.711858 4.630339 46 H 5.841332 6.915518 8.494100 6.413623 4.079719 47 H 5.385964 6.979768 8.879260 7.558826 5.173364 48 H 6.722342 8.141318 9.957483 8.124293 5.738701 41 42 43 44 45 41 H 0.000000 42 H 4.293055 0.000000 43 H 4.959576 2.529547 0.000000 44 H 4.485936 5.996372 4.537066 0.000000 45 H 4.592518 7.217738 6.094573 1.772026 0.000000 46 H 3.522346 6.416587 6.075765 4.788941 4.429037 47 H 4.923395 6.899970 6.008109 4.936654 4.839935 48 H 3.581987 5.158877 4.566501 4.439425 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 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 3103.3218138190 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.34D-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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3655 3393. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3693 3578. Error on total polarization charges = 0.01281 SCF Done: E(RB3LYP) = -1795.86017805 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0036 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 0.11682557D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.2280, EpsInf= 2.1319) Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3655 3393. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3693 3578. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 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 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 *********************************************************************** 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 -1.8317 1.0823 -1.4980 6.7704 0.6774 2 -0.4057 0.2953 -0.4271 0.4342 0.0475 3 -0.0241 -0.3404 0.8614 0.8585 0.0946 4 0.1473 -0.1511 0.2395 0.1019 0.0117 5 -0.0250 0.3934 -0.6062 0.5229 0.0607 6 0.2053 -0.3856 0.7543 0.7598 0.0926 7 0.1111 0.0166 -0.1374 0.0315 0.0039 8 0.0321 0.0097 0.1805 0.0337 0.0042 9 0.3497 -0.2321 0.0926 0.1847 0.0233 10 -0.1213 -0.0063 -0.2425 0.0736 0.0093 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2750 -0.1621 0.2244 0.1523 0.6764 2 0.0667 -0.0483 0.0701 0.0117 0.0475 3 0.0046 0.0563 -0.1425 0.0235 0.0947 4 -0.0253 0.0261 -0.0414 0.0030 0.0117 5 0.0036 -0.0687 0.1063 0.0160 0.0614 6 -0.0378 0.0706 -0.1387 0.0257 0.0936 7 -0.0200 -0.0033 0.0262 0.0011 0.0040 8 -0.0062 -0.0023 -0.0343 0.0012 0.0043 9 -0.0659 0.0442 -0.0175 0.0066 0.0233 10 0.0227 -0.0004 0.0463 0.0027 0.0093 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.3475 4.4041 -3.2912 2 1.5670 1.0321 -0.8364 3 -2.8535 -0.6686 -0.3046 4 -0.9172 -0.5018 0.2780 5 2.6216 0.8549 0.2285 6 -2.7358 -0.5517 0.6098 7 0.2879 -0.8422 0.0179 8 -0.6363 -0.0028 -0.0029 9 -1.1591 -1.2157 0.5086 10 0.4509 -0.1271 -0.5798 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0111 -3.9548 7.5015 3.1114 4.9393 -0.0291 2 0.0500 -1.2368 2.1185 0.7268 1.2194 0.1425 3 -0.3447 1.6371 -3.5317 0.2929 -0.1017 -1.2608 4 -0.0778 0.6799 -1.2434 -0.2238 -0.5130 -0.1109 5 0.6517 -2.0198 1.5391 -0.3167 0.1755 0.9119 6 -0.1261 2.1794 -2.6800 -0.4674 -0.5688 -1.5096 7 -0.1549 -0.5288 -0.9404 0.1626 -0.8272 1.3396 8 -0.0476 -0.1678 -0.4709 -0.1787 -0.1695 -0.6644 9 -0.2894 1.1509 -0.2935 -0.7497 -1.0979 0.4451 10 0.0959 -0.0712 0.7076 0.4619 0.0455 0.9300 <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 1 109.2202 60.5835 -83.6852 28.7062 89.65 2 2.9273 9.4086 -29.5867 -5.7503 91.03 3 -64.6000 141.7249 -108.2680 -10.3810 90.92 4 -4.0021 10.8717 -12.3898 -1.8401 91.29 5 -113.8257 143.3087 -131.3518 -33.9563 94.11 6 -35.8646 21.6336 -63.3210 -25.8507 92.51 7 9.1733 -69.8031 51.1126 -3.1724 94.82 8 11.0140 3.9572 0.4139 5.1284 79.42 9 -1.8576 46.8760 6.4597 17.1593 84.46 10 -10.0046 -31.4515 -20.1347 -20.5303 115.52 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 6926.5566 -3370.8389 -3486.5374 23.0601 2 449.5858 -215.5100 -252.6157 -6.1800 3 -48.7104 -160.9411 185.5770 -8.0249 4 95.5595 -53.6307 -47.0811 -1.7174 5 46.4093 -237.8444 97.9471 -31.1626 6 397.1540 -150.4371 -325.2929 -26.1920 7 -22.6283 9.9040 1.7400 -3.6614 8 14.4517 0.0191 0.3697 4.9468 9 286.6414 -199.5182 -33.3008 17.9408 10 38.6815 -0.5654 -99.4297 -20.4378 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5038 -0.1754 -0.3362 1.0154 0.6769 2 -0.0271 -0.0143 -0.0299 0.0713 0.0475 3 -0.0001 -0.0191 -0.1227 0.1420 0.0947 4 -0.0037 -0.0039 -0.0099 0.0176 0.0117 5 -0.0001 -0.0270 -0.0644 0.0916 0.0610 6 -0.0078 -0.0272 -0.1046 0.1396 0.0931 7 -0.0022 -0.0001 -0.0036 0.0059 0.0039 8 -0.0002 0.0000 -0.0062 0.0064 0.0043 9 -0.0230 -0.0103 -0.0016 0.0349 0.0233 10 -0.0027 0.0000 -0.0112 0.0140 0.0093 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0840 eV 303.59 nm f=0.6774 =0.000 113 -> 114 0.69941 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.71009545 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 4.4621 eV 277.86 nm f=0.0475 =0.000 112 -> 114 0.68979 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4993 eV 275.56 nm f=0.0946 =0.000 109 -> 114 0.34559 113 -> 115 0.55825 113 -> 116 -0.12716 113 -> 117 -0.17508 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.6850 eV 264.64 nm f=0.0117 =0.000 111 -> 114 0.69678 112 -> 114 0.10122 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7392 eV 261.62 nm f=0.0607 =0.000 109 -> 114 0.41431 113 -> 115 -0.39570 113 -> 116 -0.12643 113 -> 117 -0.34371 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9749 eV 249.22 nm f=0.0926 =0.000 106 -> 114 -0.14610 110 -> 114 0.50998 110 -> 118 0.10981 112 -> 115 -0.33536 112 -> 116 -0.19608 113 -> 116 0.13241 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0040 eV 247.77 nm f=0.0039 =0.000 110 -> 114 0.42884 110 -> 118 -0.16613 112 -> 115 0.34283 112 -> 116 0.31344 113 -> 116 -0.19810 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1009 eV 243.06 nm f=0.0042 =0.000 112 -> 115 0.39138 112 -> 116 -0.13068 113 -> 116 0.50472 113 -> 117 -0.13027 113 -> 119 -0.11861 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1387 eV 241.28 nm f=0.0233 =0.000 104 -> 114 -0.20866 105 -> 114 -0.34815 106 -> 114 0.40626 106 -> 115 0.10195 107 -> 114 -0.16081 109 -> 114 -0.14412 110 -> 114 0.15811 113 -> 116 -0.17018 113 -> 117 -0.12069 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.1685 eV 239.88 nm f=0.0093 =0.000 110 -> 118 -0.14938 111 -> 115 0.16986 112 -> 115 -0.21263 112 -> 116 0.39143 112 -> 117 -0.11509 113 -> 116 0.19669 113 -> 117 -0.20084 113 -> 119 -0.32125 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91115 -24.71468 -24.70377 -19.13586 -14.40947 Alpha occ. eigenvalues -- -14.34537 -14.34507 -14.32540 -14.31357 -10.28054 Alpha occ. eigenvalues -- -10.27593 -10.27411 -10.26908 -10.24483 -10.24209 Alpha occ. eigenvalues -- -10.23433 -10.23278 -10.22853 -10.22530 -10.22310 Alpha occ. eigenvalues -- -10.22147 -10.21930 -10.21754 -10.21067 -10.20957 Alpha occ. eigenvalues -- -10.20694 -10.20499 -10.20441 -10.20132 -10.20007 Alpha occ. eigenvalues -- -10.17893 -7.99626 -5.95898 -5.95543 -5.95272 Alpha occ. eigenvalues -- -1.25032 -1.24216 -1.08761 -1.05159 -0.99666 Alpha occ. eigenvalues -- -0.92320 -0.91537 -0.89365 -0.89275 -0.85548 Alpha occ. eigenvalues -- -0.83916 -0.82765 -0.81445 -0.79238 -0.78073 Alpha occ. eigenvalues -- -0.77322 -0.75432 -0.74629 -0.68916 -0.67614 Alpha occ. eigenvalues -- -0.66131 -0.65091 -0.64322 -0.63520 -0.62282 Alpha occ. eigenvalues -- -0.60852 -0.60702 -0.57752 -0.57579 -0.56285 Alpha occ. eigenvalues -- -0.55507 -0.55116 -0.53806 -0.53213 -0.51343 Alpha occ. eigenvalues -- -0.50541 -0.49865 -0.49563 -0.48735 -0.48382 Alpha occ. eigenvalues -- -0.47604 -0.47502 -0.46561 -0.45968 -0.45785 Alpha occ. eigenvalues -- -0.45207 -0.44941 -0.44487 -0.44427 -0.43799 Alpha occ. eigenvalues -- -0.43001 -0.42399 -0.41695 -0.41591 -0.40523 Alpha occ. eigenvalues -- -0.40013 -0.39483 -0.39266 -0.38648 -0.38146 Alpha occ. eigenvalues -- -0.37754 -0.37558 -0.36745 -0.36523 -0.35819 Alpha occ. eigenvalues -- -0.34747 -0.34343 -0.31671 -0.31520 -0.30372 Alpha occ. eigenvalues -- -0.30185 -0.29923 -0.29273 -0.28740 -0.28258 Alpha occ. eigenvalues -- -0.27225 -0.26234 -0.24900 Alpha virt. eigenvalues -- -0.08501 -0.05752 -0.04589 -0.03915 -0.02788 Alpha virt. eigenvalues -- -0.02392 -0.01810 -0.01143 -0.00453 -0.00009 Alpha virt. eigenvalues -- 0.00247 0.00388 0.00775 0.01134 0.01385 Alpha virt. eigenvalues -- 0.01658 0.02073 0.02196 0.02289 0.02563 Alpha virt. eigenvalues -- 0.02754 0.03162 0.03879 0.03933 0.04263 Alpha virt. eigenvalues -- 0.04670 0.04914 0.05082 0.05336 0.05755 Alpha virt. eigenvalues -- 0.06066 0.06350 0.06850 0.07017 0.07162 Alpha virt. eigenvalues -- 0.07450 0.07749 0.07795 0.08129 0.08394 Alpha virt. eigenvalues -- 0.08565 0.08845 0.09318 0.09477 0.09623 Alpha virt. eigenvalues -- 0.09808 0.10055 0.10088 0.10365 0.10446 Alpha virt. eigenvalues -- 0.10763 0.11137 0.11271 0.11655 0.11752 Alpha virt. eigenvalues -- 0.11914 0.12058 0.12202 0.12252 0.12360 Alpha virt. eigenvalues -- 0.12599 0.12764 0.12814 0.12925 0.13222 Alpha virt. eigenvalues -- 0.13538 0.13704 0.13768 0.14084 0.14404 Alpha virt. eigenvalues -- 0.14485 0.14632 0.14961 0.15177 0.15314 Alpha virt. eigenvalues -- 0.15434 0.15560 0.15883 0.16075 0.16352 Alpha virt. eigenvalues -- 0.16676 0.16742 0.16852 0.17151 0.17484 Alpha virt. eigenvalues -- 0.17691 0.18106 0.18115 0.18342 0.18372 Alpha virt. eigenvalues -- 0.18680 0.18866 0.19126 0.19506 0.19926 Alpha virt. eigenvalues -- 0.20004 0.20216 0.20265 0.20569 0.20717 Alpha virt. eigenvalues -- 0.21272 0.21283 0.21601 0.21881 0.22149 Alpha virt. eigenvalues -- 0.22449 0.22627 0.22693 0.23053 0.23123 Alpha virt. eigenvalues -- 0.23644 0.23873 0.23986 0.24223 0.24382 Alpha virt. eigenvalues -- 0.24467 0.24637 0.25020 0.25168 0.25362 Alpha virt. eigenvalues -- 0.25602 0.25741 0.25834 0.26198 0.26340 Alpha virt. eigenvalues -- 0.26464 0.26691 0.26799 0.27075 0.27280 Alpha virt. eigenvalues -- 0.27323 0.27635 0.27673 0.27983 0.28040 Alpha virt. eigenvalues -- 0.28443 0.28704 0.29016 0.29127 0.29247 Alpha virt. eigenvalues -- 0.29603 0.29763 0.29876 0.30264 0.30555 Alpha virt. eigenvalues -- 0.30560 0.30874 0.31050 0.31299 0.31776 Alpha virt. eigenvalues -- 0.32061 0.32466 0.32889 0.32917 0.33025 Alpha virt. eigenvalues -- 0.33422 0.33766 0.33882 0.34235 0.34324 Alpha virt. eigenvalues -- 0.35008 0.35075 0.35387 0.35713 0.35974 Alpha virt. eigenvalues -- 0.36256 0.36946 0.37231 0.37377 0.37702 Alpha virt. eigenvalues -- 0.37935 0.38109 0.38591 0.38762 0.39241 Alpha virt. eigenvalues -- 0.39601 0.39745 0.40191 0.40330 0.40424 Alpha virt. eigenvalues -- 0.40618 0.40877 0.41363 0.41693 0.41972 Alpha virt. eigenvalues -- 0.42466 0.42531 0.42939 0.43358 0.43771 Alpha virt. eigenvalues -- 0.44219 0.44304 0.44344 0.44953 0.45382 Alpha virt. eigenvalues -- 0.45582 0.45994 0.46118 0.46343 0.46825 Alpha virt. eigenvalues -- 0.47059 0.47208 0.47565 0.48000 0.48307 Alpha virt. eigenvalues -- 0.48560 0.48729 0.49042 0.49536 0.49970 Alpha virt. eigenvalues -- 0.50167 0.50432 0.50642 0.51016 0.51427 Alpha virt. eigenvalues -- 0.52091 0.52424 0.52577 0.53136 0.53743 Alpha virt. eigenvalues -- 0.54086 0.54292 0.54684 0.55100 0.55308 Alpha virt. eigenvalues -- 0.55500 0.55546 0.56584 0.56811 0.56909 Alpha virt. eigenvalues -- 0.57464 0.58177 0.58195 0.58441 0.58812 Alpha virt. eigenvalues -- 0.59006 0.59381 0.59563 0.59953 0.60653 Alpha virt. eigenvalues -- 0.60745 0.60943 0.61241 0.61820 0.62334 Alpha virt. eigenvalues -- 0.62524 0.62626 0.63146 0.63497 0.63768 Alpha virt. eigenvalues -- 0.64018 0.64436 0.64662 0.64926 0.65514 Alpha virt. eigenvalues -- 0.65731 0.65985 0.66308 0.66437 0.66820 Alpha virt. eigenvalues -- 0.67083 0.67559 0.67924 0.68060 0.68406 Alpha virt. eigenvalues -- 0.68599 0.69300 0.69521 0.69734 0.70595 Alpha virt. eigenvalues -- 0.70839 0.71478 0.71564 0.71846 0.72507 Alpha virt. eigenvalues -- 0.72753 0.72789 0.73026 0.73336 0.73447 Alpha virt. eigenvalues -- 0.73695 0.74169 0.74482 0.75052 0.75285 Alpha virt. eigenvalues -- 0.75504 0.75730 0.76240 0.76584 0.76861 Alpha virt. eigenvalues -- 0.76994 0.77288 0.77622 0.77865 0.78423 Alpha virt. eigenvalues -- 0.78573 0.78951 0.79578 0.79712 0.79995 Alpha virt. eigenvalues -- 0.80345 0.80736 0.80966 0.81195 0.81520 Alpha virt. eigenvalues -- 0.81991 0.82328 0.82745 0.82963 0.83229 Alpha virt. eigenvalues -- 0.83694 0.84137 0.84633 0.84740 0.85646 Alpha virt. eigenvalues -- 0.85821 0.86395 0.86651 0.86791 0.87055 Alpha virt. eigenvalues -- 0.87543 0.87728 0.87907 0.88210 0.88723 Alpha virt. eigenvalues -- 0.88929 0.89146 0.89477 0.89706 0.90026 Alpha virt. eigenvalues -- 0.90293 0.90563 0.91214 0.91609 0.91822 Alpha virt. eigenvalues -- 0.91955 0.92387 0.92783 0.93374 0.93530 Alpha virt. eigenvalues -- 0.93644 0.94001 0.94171 0.94783 0.95025 Alpha virt. eigenvalues -- 0.95321 0.95709 0.96386 0.96628 0.96794 Alpha virt. eigenvalues -- 0.97416 0.97875 0.98135 0.98553 0.98671 Alpha virt. eigenvalues -- 0.98962 0.99338 0.99528 1.00121 1.00701 Alpha virt. eigenvalues -- 1.01362 1.01474 1.01731 1.02294 1.02733 Alpha virt. eigenvalues -- 1.03357 1.03601 1.04035 1.04381 1.04730 Alpha virt. eigenvalues -- 1.05158 1.05665 1.06233 1.06684 1.06993 Alpha virt. eigenvalues -- 1.07518 1.08450 1.08632 1.09101 1.09606 Alpha virt. eigenvalues -- 1.09666 1.10418 1.10638 1.11101 1.11350 Alpha virt. eigenvalues -- 1.12270 1.13098 1.13940 1.14350 1.15130 Alpha virt. eigenvalues -- 1.15411 1.15785 1.16091 1.16914 1.17228 Alpha virt. eigenvalues -- 1.17608 1.17892 1.18795 1.18923 1.19627 Alpha virt. eigenvalues -- 1.19812 1.20177 1.21299 1.21854 1.21962 Alpha virt. eigenvalues -- 1.22462 1.23151 1.23585 1.24488 1.24757 Alpha virt. eigenvalues -- 1.25199 1.25504 1.25861 1.26475 1.26954 Alpha virt. eigenvalues -- 1.27970 1.28697 1.28967 1.29718 1.29961 Alpha virt. eigenvalues -- 1.30660 1.31593 1.32341 1.32663 1.32849 Alpha virt. eigenvalues -- 1.33168 1.33977 1.34115 1.35234 1.35721 Alpha virt. eigenvalues -- 1.35939 1.37467 1.37731 1.38150 1.38542 Alpha virt. eigenvalues -- 1.39207 1.40099 1.40339 1.41009 1.41359 Alpha virt. eigenvalues -- 1.42155 1.42607 1.42886 1.43036 1.43535 Alpha virt. eigenvalues -- 1.44276 1.44323 1.44619 1.45309 1.46359 Alpha virt. eigenvalues -- 1.46642 1.47040 1.48127 1.48225 1.48816 Alpha virt. eigenvalues -- 1.49298 1.50376 1.50566 1.51204 1.51434 Alpha virt. eigenvalues -- 1.52013 1.52219 1.52994 1.54855 1.54967 Alpha virt. eigenvalues -- 1.55827 1.56181 1.56666 1.57117 1.57918 Alpha virt. eigenvalues -- 1.59051 1.59378 1.59758 1.61125 1.62334 Alpha virt. eigenvalues -- 1.63139 1.63518 1.65474 1.65887 1.66113 Alpha virt. eigenvalues -- 1.66934 1.67309 1.67866 1.69794 1.70122 Alpha virt. eigenvalues -- 1.70311 1.71433 1.71764 1.72671 1.72973 Alpha virt. eigenvalues -- 1.74913 1.75225 1.76424 1.76869 1.78300 Alpha virt. eigenvalues -- 1.78531 1.78889 1.78996 1.80685 1.81008 Alpha virt. eigenvalues -- 1.82652 1.83127 1.84030 1.84545 1.85489 Alpha virt. eigenvalues -- 1.86154 1.86850 1.87531 1.87881 1.88838 Alpha virt. eigenvalues -- 1.89136 1.89659 1.91761 1.92929 1.94505 Alpha virt. eigenvalues -- 1.95117 1.95495 1.97580 1.98280 1.98404 Alpha virt. eigenvalues -- 1.99019 2.00199 2.00776 2.01565 2.03316 Alpha virt. eigenvalues -- 2.04012 2.04285 2.04810 2.05062 2.06200 Alpha virt. eigenvalues -- 2.06669 2.07028 2.08308 2.08668 2.09591 Alpha virt. eigenvalues -- 2.10218 2.11871 2.13153 2.14325 2.14790 Alpha virt. eigenvalues -- 2.15542 2.16566 2.17244 2.17769 2.18744 Alpha virt. eigenvalues -- 2.19916 2.22167 2.23441 2.24057 2.25427 Alpha virt. eigenvalues -- 2.26439 2.27895 2.28502 2.29369 2.29870 Alpha virt. eigenvalues -- 2.31606 2.32538 2.33702 2.34911 2.35318 Alpha virt. eigenvalues -- 2.36179 2.37296 2.38395 2.39162 2.40086 Alpha virt. eigenvalues -- 2.41254 2.43265 2.43785 2.44038 2.45453 Alpha virt. eigenvalues -- 2.46498 2.48054 2.48223 2.49458 2.51381 Alpha virt. eigenvalues -- 2.52045 2.52480 2.53097 2.54102 2.54145 Alpha virt. eigenvalues -- 2.55922 2.57200 2.58991 2.59444 2.60582 Alpha virt. eigenvalues -- 2.61767 2.63357 2.64522 2.65083 2.65958 Alpha virt. eigenvalues -- 2.67286 2.68956 2.69851 2.72542 2.73775 Alpha virt. eigenvalues -- 2.75088 2.76415 2.78711 2.80139 2.82008 Alpha virt. eigenvalues -- 2.82299 2.82993 2.86541 2.86854 2.87200 Alpha virt. eigenvalues -- 2.87636 2.88092 2.88752 2.89551 2.90411 Alpha virt. eigenvalues -- 2.91102 2.92012 2.92446 2.93695 2.94019 Alpha virt. eigenvalues -- 2.94429 2.94618 2.95598 2.96245 2.96693 Alpha virt. eigenvalues -- 2.99512 2.99798 3.01739 3.01999 3.02445 Alpha virt. eigenvalues -- 3.04805 3.05415 3.06913 3.07764 3.09235 Alpha virt. eigenvalues -- 3.09546 3.10477 3.11490 3.11673 3.12834 Alpha virt. eigenvalues -- 3.13233 3.14073 3.15336 3.16395 3.16588 Alpha virt. eigenvalues -- 3.16727 3.17981 3.19445 3.20700 3.22116 Alpha virt. eigenvalues -- 3.22969 3.23715 3.25578 3.25699 3.26894 Alpha virt. eigenvalues -- 3.27533 3.28383 3.28796 3.29809 3.29908 Alpha virt. eigenvalues -- 3.31063 3.32337 3.32363 3.33651 3.34029 Alpha virt. eigenvalues -- 3.34566 3.35050 3.35690 3.36981 3.38312 Alpha virt. eigenvalues -- 3.38634 3.38968 3.39550 3.39960 3.40575 Alpha virt. eigenvalues -- 3.41077 3.41275 3.42119 3.42777 3.43208 Alpha virt. eigenvalues -- 3.43587 3.44130 3.44808 3.45573 3.46288 Alpha virt. eigenvalues -- 3.46547 3.46973 3.47178 3.47969 3.48149 Alpha virt. eigenvalues -- 3.49056 3.50540 3.50772 3.51262 3.52310 Alpha virt. eigenvalues -- 3.52467 3.53472 3.54531 3.54905 3.55511 Alpha virt. eigenvalues -- 3.56455 3.56713 3.57568 3.57952 3.58198 Alpha virt. eigenvalues -- 3.59099 3.59286 3.59885 3.60186 3.60491 Alpha virt. eigenvalues -- 3.61975 3.62371 3.62817 3.63340 3.64068 Alpha virt. eigenvalues -- 3.64311 3.64571 3.64932 3.66034 3.66361 Alpha virt. eigenvalues -- 3.67234 3.67585 3.68044 3.68337 3.69284 Alpha virt. eigenvalues -- 3.69985 3.70416 3.70670 3.70970 3.72665 Alpha virt. eigenvalues -- 3.72757 3.74287 3.75205 3.75373 3.76280 Alpha virt. eigenvalues -- 3.76645 3.77220 3.77804 3.78441 3.79445 Alpha virt. eigenvalues -- 3.80133 3.81096 3.82132 3.82401 3.83559 Alpha virt. eigenvalues -- 3.84190 3.85787 3.85979 3.86772 3.87153 Alpha virt. eigenvalues -- 3.88139 3.88375 3.90152 3.90636 3.91753 Alpha virt. eigenvalues -- 3.91905 3.93555 3.95910 3.96649 3.97386 Alpha virt. eigenvalues -- 3.99585 3.99861 4.00354 4.01009 4.02410 Alpha virt. eigenvalues -- 4.03631 4.04490 4.05670 4.06010 4.06441 Alpha virt. eigenvalues -- 4.06712 4.06950 4.08093 4.09169 4.10188 Alpha virt. eigenvalues -- 4.11272 4.12199 4.14681 4.15065 4.15373 Alpha virt. eigenvalues -- 4.17519 4.18774 4.18895 4.20299 4.22191 Alpha virt. eigenvalues -- 4.23979 4.24058 4.28116 4.30805 4.31056 Alpha virt. eigenvalues -- 4.34980 4.37738 4.39489 4.42367 4.48121 Alpha virt. eigenvalues -- 4.49218 4.50556 4.52941 4.55784 4.57080 Alpha virt. eigenvalues -- 4.63409 4.66641 4.67637 4.74472 4.79756 Alpha virt. eigenvalues -- 4.79784 4.80211 4.81169 4.82346 4.85575 Alpha virt. eigenvalues -- 4.87340 4.95677 4.98515 5.01155 5.01468 Alpha virt. eigenvalues -- 5.05015 5.05055 5.06591 5.09464 5.10731 Alpha virt. eigenvalues -- 5.11414 5.12065 5.14633 5.16062 5.18296 Alpha virt. eigenvalues -- 5.20461 5.21222 5.25555 5.26641 5.27240 Alpha virt. eigenvalues -- 5.30896 5.33425 5.35796 5.40502 5.46097 Alpha virt. eigenvalues -- 5.51100 5.53496 5.59245 5.61057 5.66956 Alpha virt. eigenvalues -- 5.74104 5.77325 5.93569 5.94725 6.35790 Alpha virt. eigenvalues -- 6.42687 6.50356 6.61310 6.76528 6.82243 Alpha virt. eigenvalues -- 6.99368 7.11972 7.15692 7.27028 7.51047 Alpha virt. eigenvalues -- 8.14641 8.25268 8.25869 8.26801 8.29251 Alpha virt. eigenvalues -- 8.29508 8.34502 8.35121 8.35633 8.36783 Alpha virt. eigenvalues -- 8.39217 8.40674 8.41454 8.42691 8.42904 Alpha virt. eigenvalues -- 8.45881 8.48327 8.49113 8.49776 8.50527 Alpha virt. eigenvalues -- 8.51306 8.51909 8.52871 8.54516 8.54659 Alpha virt. eigenvalues -- 8.55779 8.56998 8.57659 8.59013 8.61256 Alpha virt. eigenvalues -- 8.65324 8.65976 8.66535 8.68323 8.68710 Alpha virt. eigenvalues -- 8.70172 8.70322 8.73005 8.74373 8.75423 Alpha virt. eigenvalues -- 8.76337 8.77552 8.77987 8.80261 8.83071 Alpha virt. eigenvalues -- 8.83205 8.85295 8.87043 8.89210 8.89766 Alpha virt. eigenvalues -- 8.94085 8.96597 9.07503 9.14247 9.18245 Alpha virt. eigenvalues -- 9.20355 9.24393 9.27434 9.49702 9.57465 Alpha virt. eigenvalues -- 9.75151 9.79528 17.34032 17.72897 17.84361 Alpha virt. eigenvalues -- 23.70513 23.72381 23.85568 23.89778 23.97114 Alpha virt. eigenvalues -- 23.99492 24.01255 24.02363 24.02812 24.05033 Alpha virt. eigenvalues -- 24.05770 24.06385 24.08021 24.09818 24.13138 Alpha virt. eigenvalues -- 24.15833 24.17018 24.18637 24.19364 24.23966 Alpha virt. eigenvalues -- 24.24839 24.27663 35.61420 35.62410 35.72855 Alpha virt. eigenvalues -- 35.74171 35.87139 50.17132 66.86551 66.90162 Alpha virt. eigenvalues -- 189.36789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.511103 -0.006040 0.000007 0.015021 -0.010526 -0.005081 2 F -0.006040 9.273837 0.000157 -0.004029 -0.000592 -0.001542 3 F 0.000007 0.000157 9.340915 0.002852 0.000606 0.000079 4 O 0.015021 -0.004029 0.002852 8.356553 0.033999 -0.018112 5 N -0.010526 -0.000592 0.000606 0.033999 6.700904 -0.198330 6 N -0.005081 -0.001542 0.000079 -0.018112 -0.198330 7.399547 7 N 0.000268 -0.000172 0.000726 -0.004675 0.050790 -0.033753 8 N -0.182354 -0.000008 -0.000022 0.017406 -0.012242 0.010054 9 N 0.000050 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004676 -0.002554 0.000851 0.013985 -0.014835 0.274509 11 C -0.008521 -0.006568 -0.009422 -0.025693 0.330069 -0.123080 12 C 0.167785 -0.083160 -0.000958 -0.051505 -0.373307 -0.077054 13 C 0.103727 -0.135150 -0.031014 0.256196 -0.062908 -0.012244 14 C 0.185398 -0.029795 0.002841 -0.126165 -0.009292 -0.006698 15 C -0.062490 -0.027579 -0.003506 0.120577 -0.002542 0.000143 16 C -1.286539 0.027730 0.000094 -0.050269 0.010900 0.004914 17 C -2.853588 -0.001960 -0.000003 -0.054063 0.002537 0.018792 18 C 2.405191 0.004837 0.000010 -0.019918 -0.001998 -0.011237 19 C -0.014829 0.000000 0.000000 -0.000158 -0.000171 0.000229 20 C 0.271324 -0.000037 -0.000002 0.014734 -0.000130 0.000679 21 C -0.215984 -0.000013 0.000000 0.001155 -0.000540 0.002056 22 C -0.024164 -0.000002 0.000000 0.002781 -0.000235 0.000284 23 C -0.034253 -0.000001 0.000000 0.000946 -0.000709 0.000650 24 C -0.050122 -0.000003 0.000002 -0.009180 0.001371 -0.001434 25 C 0.274631 0.000060 -0.000002 0.017060 -0.000779 -0.006875 26 C -0.013610 0.009246 -0.065962 -0.033263 0.083416 0.053976 27 C 0.038810 0.030566 -0.020034 -0.042903 0.142307 0.033444 28 C 0.017516 0.002359 0.270721 0.068486 0.038059 -0.009548 29 C -0.004998 0.083918 -0.176631 0.028636 0.028852 0.009848 30 C -0.029500 0.038801 0.026713 -0.015226 0.024131 -0.011540 31 C -0.094744 0.150755 0.023230 -0.047816 0.083459 -0.007414 32 H 0.000355 -0.000065 -0.000014 0.001346 0.013645 -0.032289 33 H -0.000426 0.003497 -0.000869 -0.000825 -0.041991 0.001862 34 H 0.000978 -0.002090 0.000662 0.084035 -0.080938 0.111603 35 H -0.161111 0.020916 0.000157 -0.015670 -0.002599 -0.006113 36 H -0.194530 -0.000036 0.000000 -0.000196 -0.000619 0.000515 37 H 0.010908 0.000003 0.000000 -0.000172 0.000138 -0.000147 38 H 0.000496 0.000000 0.000000 0.000026 0.000009 0.000006 39 H 0.000019 0.000000 0.000000 -0.000220 -0.000070 0.000351 40 H 0.004992 0.000040 -0.000010 0.002657 0.003769 -0.008544 41 H -0.000074 -0.001569 -0.022825 -0.001205 0.012579 -0.016185 42 H 0.000027 -0.001493 -0.012068 -0.000443 0.000009 -0.000166 43 H 0.000962 -0.022322 -0.001590 0.000123 -0.001548 0.000185 44 H 0.001342 0.003367 -0.000112 0.003770 0.022231 -0.018459 45 H -0.073699 -0.003950 0.000026 0.003294 -0.105329 0.051599 46 H -0.010184 -0.001370 0.000762 -0.016317 -0.002049 0.001882 47 H 0.010446 0.000533 -0.000200 -0.001248 -0.000314 0.000555 48 H 0.006790 0.003005 -0.001291 0.005052 0.001273 -0.001865 7 8 9 10 11 12 1 S 0.000268 -0.182354 0.000050 0.004676 -0.008521 0.167785 2 F -0.000172 -0.000008 0.000000 -0.002554 -0.006568 -0.083160 3 F 0.000726 -0.000022 0.000000 0.000851 -0.009422 -0.000958 4 O -0.004675 0.017406 0.000000 0.013985 -0.025693 -0.051505 5 N 0.050790 -0.012242 0.000000 -0.014835 0.330069 -0.373307 6 N -0.033753 0.010054 0.000000 0.274509 -0.123080 -0.077054 7 N 6.949202 -0.000251 0.000000 0.288995 0.120723 0.070625 8 N -0.000251 7.064184 0.000020 0.001355 0.001194 0.179326 9 N 0.000000 0.000020 6.934370 0.000000 0.000000 -0.000002 10 C 0.288995 0.001355 0.000000 4.988978 -0.207090 -0.077392 11 C 0.120723 0.001194 0.000000 -0.207090 6.033948 -0.943301 12 C 0.070625 0.179326 -0.000002 -0.077392 -0.943301 12.080882 13 C 0.004920 -0.005166 -0.000003 0.003557 0.168407 -1.981162 14 C 0.009581 -0.282786 0.000018 -0.028418 -0.050087 0.562342 15 C 0.001427 0.077183 0.000000 0.003341 -0.022445 -0.132837 16 C 0.003628 0.486530 -0.000137 -0.014703 0.009772 0.030139 17 C -0.000661 0.149010 -0.000121 -0.003711 0.009611 -0.063652 18 C 0.000984 -0.263479 -0.003828 0.002291 -0.016283 -0.122968 19 C -0.000004 -0.000055 -0.262017 -0.000150 0.000073 0.000913 20 C 0.000151 -0.211799 0.023384 -0.000682 -0.000557 0.001564 21 C -0.000068 -0.069916 0.003529 -0.000625 0.000689 -0.004644 22 C -0.000006 -0.024866 -0.044181 -0.000062 0.000177 0.003133 23 C -0.000004 0.019584 0.626347 -0.000200 0.000039 0.005397 24 C -0.000056 0.055512 -0.024031 -0.000570 0.001182 -0.000188 25 C -0.000018 0.105799 0.006497 0.001991 -0.000464 0.033844 26 C -0.015586 0.032255 -0.000002 0.054361 0.172847 -1.551747 27 C -0.008295 -0.017442 0.000000 0.030685 0.019049 -1.175340 28 C 0.015097 -0.002811 0.000000 0.012325 -0.123113 0.263314 29 C -0.007720 0.000624 0.000000 0.000378 0.057899 -0.232877 30 C 0.002945 -0.004030 0.000000 -0.002436 -0.003595 -0.393468 31 C -0.005041 0.005519 0.000000 -0.002366 0.020160 -0.654066 32 H -0.022176 0.000191 0.000000 0.412784 -0.025704 0.042247 33 H -0.008267 -0.000030 0.000000 -0.017453 0.359295 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-0.022322 0.003367 -0.003950 -0.001370 0.000533 0.003005 3 F -0.001590 -0.000112 0.000026 0.000762 -0.000200 -0.001291 4 O 0.000123 0.003770 0.003294 -0.016317 -0.001248 0.005052 5 N -0.001548 0.022231 -0.105329 -0.002049 -0.000314 0.001273 6 N 0.000185 -0.018459 0.051599 0.001882 0.000555 -0.001865 7 N 0.000183 -0.004657 0.004774 -0.000082 0.000059 0.000193 8 N -0.000103 0.014471 -0.038092 -0.007183 0.008193 0.005312 9 N 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 10 C -0.000139 0.003766 -0.033630 -0.001409 0.000357 0.000893 11 C 0.000871 0.039384 0.009992 0.004375 -0.001015 -0.006361 12 C 0.005606 0.427005 0.239629 -0.008986 -0.028517 0.010773 13 C 0.010215 -0.127015 -0.071257 -0.014279 -0.013875 0.008080 14 C -0.001509 0.020552 0.082587 0.016541 -0.064765 -0.113925 15 C 0.004013 0.000893 -0.074308 0.301637 0.498712 0.479630 16 C -0.002738 -0.009039 0.203792 0.042906 0.007173 -0.071940 17 C -0.000006 -0.009914 0.056761 -0.000243 0.011815 -0.012540 18 C -0.000554 0.007099 -0.091871 -0.027332 -0.032199 0.006277 19 C 0.000000 0.000046 0.001698 0.000205 -0.000051 -0.000019 20 C -0.000015 -0.000649 0.003519 -0.002368 -0.003677 0.002357 21 C -0.000013 -0.000574 0.000060 0.002287 -0.002381 0.000019 22 C -0.000001 -0.000121 -0.001494 0.000516 -0.000309 0.000086 23 C 0.000000 -0.000022 0.004726 0.001219 -0.000356 -0.000154 24 C 0.000005 0.000384 0.005899 0.000739 0.001536 -0.001336 25 C 0.000019 0.000845 -0.007738 0.006191 0.001895 -0.001735 26 C -0.005171 0.009197 -0.077305 0.032931 0.016711 0.009183 27 C 0.008118 -0.012114 0.013876 0.016236 -0.004258 0.029395 28 C -0.015430 -0.000689 0.005404 -0.006987 -0.008266 -0.000127 29 C -0.105091 0.008119 -0.001240 -0.001018 0.001998 0.008280 30 C 0.388596 0.028059 -0.006126 0.002305 0.003143 0.010881 31 C 0.005905 0.007623 -0.022620 -0.002019 0.009086 0.041945 32 H -0.000031 0.001835 -0.004723 -0.000121 0.000020 0.000031 33 H -0.000305 -0.019439 0.017510 0.000179 -0.000248 -0.000346 34 H 0.000117 -0.011040 0.028843 0.011868 0.002126 -0.006644 35 H -0.006725 -0.023332 0.018617 0.004303 -0.032523 -0.017319 36 H -0.000002 -0.000925 -0.001199 -0.000778 0.001480 -0.000458 37 H 0.000000 0.000251 0.000725 0.000448 -0.000444 0.000009 38 H 0.000000 -0.000008 -0.000179 -0.000045 0.000036 0.000001 39 H 0.000000 -0.000003 0.000022 0.000263 -0.000046 -0.000022 40 H 0.000001 0.000893 -0.005004 -0.007009 0.001802 0.001084 41 H 0.001618 0.001633 -0.006350 -0.003180 -0.000058 0.000794 42 H 0.004653 -0.000078 -0.000246 -0.000191 0.000078 -0.000339 43 H 0.668900 -0.002878 0.000795 0.000337 0.000206 -0.001558 44 H -0.002878 0.733861 -0.111201 -0.003176 0.001120 0.003426 45 H 0.000795 -0.111201 0.850710 0.010465 -0.005595 -0.007086 46 H 0.000337 -0.003176 0.010465 0.658891 -0.022103 -0.035144 47 H 0.000206 0.001120 -0.005595 -0.022103 0.610163 -0.005313 48 H -0.001558 0.003426 -0.007086 -0.035144 -0.005313 0.621097 Mulliken charges: 1 1 S -0.695456 2 F -0.321527 3 F -0.324877 4 O -0.511420 5 N 0.339541 6 N -0.370052 7 N -0.414362 8 N -0.154269 9 N -0.256633 10 C 0.312197 11 C 0.237322 12 C -0.333862 13 C -0.022871 14 C -0.029113 15 C -0.342622 16 C 1.057684 17 C 0.648741 18 C -0.256122 19 C -0.671639 20 C 0.670664 21 C -0.144279 22 C -0.263435 23 C 0.905928 24 C -0.424937 25 C -0.007019 26 C 0.419089 27 C -0.242887 28 C -0.025873 29 C 0.110310 30 C -0.265333 31 C 0.201895 32 H 0.013588 33 H 0.037384 34 H 0.485343 35 H 0.063081 36 H 0.021473 37 H 0.008470 38 H 0.058092 39 H 0.073439 40 H -0.025505 41 H 0.035162 42 H 0.064927 43 H 0.066302 44 H 0.014271 45 H 0.134927 46 H 0.056090 47 H 0.038517 48 H 0.029657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.695456 2 F -0.321527 3 F -0.324877 4 O -0.026077 5 N 0.339541 6 N -0.370052 7 N -0.414362 8 N -0.154269 9 N -0.256633 10 C 0.325784 11 C 0.274706 12 C -0.184664 13 C -0.022871 14 C 0.033968 15 C -0.218358 16 C 1.057684 17 C 0.670214 18 C -0.256122 19 C -0.671639 20 C 0.670664 21 C -0.135809 22 C -0.205343 23 C 0.905928 24 C -0.351498 25 C -0.032524 26 C 0.419089 27 C -0.207725 28 C -0.025873 29 C 0.175237 30 C -0.199031 31 C 0.201895 Electronic spatial extent (au): = 100142.0277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2223 Y= 0.6524 Z= -3.0260 Tot= 10.6808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.4100 YY= -199.6500 ZZ= -235.8779 XY= -82.7006 XZ= -77.9296 YZ= -5.9926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9026 YY= 13.6626 ZZ= -22.5653 XY= -82.7006 XZ= -77.9296 YZ= -5.9926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.6424 YYY= -5198.8558 ZZZ= -3955.5030 XYY= -871.9349 XXY= -1706.6379 XXZ= -1222.2738 XZZ= -903.0346 YZZ= -1587.5543 YYZ= -1214.9114 XYZ= -472.2244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4193.6012 YYYY= -95580.5188 ZZZZ= -59915.2101 XXXY= -2157.5057 XXXZ= -2774.2467 YYYX= -10456.1312 YYYZ= -27492.5330 ZZZX= -11542.1852 ZZZY= -24331.2048 XXYY= -16435.6321 XXZZ= -10979.2812 YYZZ= -22149.0959 XXYZ= -8513.4012 YYXZ= -4259.1654 ZZXY= -4765.6909 N-N= 3.103321813819D+03 E-N=-1.041478061792D+04 KE= 1.789456465478D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\02-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=carbontetrachloride)\\Isavuconazole_GALJUC_21134 13_opt_carbontetrachloride_UV\\0,1\S,0,-2.976665,7.971531,6.696312\F,0 ,-2.018494,10.810661,2.783614\F,0,2.365896,9.377376,-0.103865\O,0,1.10 5027,8.435015,4.443815\N,0,1.123708,11.228219,5.091075\N,0,2.130127,10 .950646,5.964973\N,0,2.712757,12.668317,4.597695\N,0,-0.485797,7.37057 ,6.501277\N,0,3.756242,4.178932,12.019565\C,0,3.052351,11.839156,5.625 716\C,0,1.495135,12.251166,4.288276\C,0,-0.101971,10.449457,5.098643\C ,0,-0.046144,9.200764,4.159677\C,0,-1.344357,8.330842,4.37055\C,0,-1.3 58721,7.09656,3.444799\C,0,-1.465619,7.883749,5.808478\C,0,-2.189014,7 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401228,2.395891\\Version=ES64L-G09RevD.01\HF=-1795.8601781\RMSD=6.020e -09\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 1 days 19 hours 10 minutes 56.2 seconds. File lengths (MBytes): RWF= 2318 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 2 18:48:54 2024.