Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_n-hexane_UV.com Output=isavuconazole_2113413_PW6B95D3_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-101452.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 101454. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Jun-2023 ****************************************** %mem=5000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=isavuconazole_2113413_PW6B95D3_opt_n-hexane_UV.chk ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent= n-hexane) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=142,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.22954 5.3285 7.76383 F -0.19783 7.35522 1.46691 F 3.05995 10.10403 4.83524 O 2.79691 5.89306 5.09282 H 1.84907 5.71708 5.06391 N 4.81668 6.25164 1.48263 N 4.79027 8.24714 2.54187 N 4.71304 7.23281 3.4315 N 1.9257 7.70085 8.77224 N -0.17029 9.20292 15.90472 C 4.85487 7.60572 1.39374 C 4.71655 6.05525 2.77932 C 4.48067 7.50213 4.82428 C 2.99616 7.28583 5.18611 C 2.08912 8.05725 4.17178 C 1.29502 7.34852 3.27115 C 0.56216 8.0478 2.32909 C 0.53355 9.44283 2.31103 C 1.36179 10.10587 3.17971 C 2.14656 9.44278 4.06995 C 2.6452 7.81011 6.51178 C 2.26104 7.09378 7.63129 C 1.76192 5.48902 9.38183 C 1.654 6.82624 9.75253 C 1.26534 7.31488 11.0815 C 1.07335 6.44249 12.15568 C 0.70388 6.92403 13.39725 C 0.52151 8.29712 13.58249 C 0.71425 9.17811 12.51476 C 1.08335 8.68668 11.27719 C 0.13971 8.79805 14.86429 H 4.93861 8.13277 0.4583 H 4.64641 5.11038 3.28949 H 1.28703 6.27007 3.23512 H -0.18263 9.9432 1.66875 H 2.66457 8.88303 6.63777 H 1.57855 4.61698 9.98653 H 1.21845 5.37868 12.03183 H 0.55768 6.24652 14.22563 H 0.57291 10.23883 12.66228 H 1.23512 9.35694 10.44428 H 4.76697 8.53058 5.01063 H 5.07832 6.83025 5.43795 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229539 5.328495 7.763833 2 9 0 -0.197830 7.355219 1.466907 3 9 0 3.059946 10.104033 4.835241 4 8 0 2.796909 5.893055 5.092816 5 1 0 1.849065 5.717082 5.063912 6 7 0 4.816675 6.251645 1.482631 7 7 0 4.790271 8.247138 2.541868 8 7 0 4.713040 7.232809 3.431500 9 7 0 1.925697 7.700852 8.772245 10 7 0 -0.170290 9.202917 15.904719 11 6 0 4.854871 7.605720 1.393744 12 6 0 4.716551 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996156 7.285832 5.186106 15 6 0 2.089117 8.057255 4.171785 16 6 0 1.295019 7.348520 3.271154 17 6 0 0.562162 8.047797 2.329092 18 6 0 0.533549 9.442834 2.311034 19 6 0 1.361786 10.105875 3.179707 20 6 0 2.146555 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761917 5.489021 9.381826 24 6 0 1.654000 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081500 26 6 0 1.073350 6.442485 12.155684 27 6 0 0.703879 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714251 9.178112 12.514756 30 6 0 1.083353 8.686676 11.277193 31 6 0 0.139711 8.798052 14.864289 32 1 0 4.938609 8.132772 0.458304 33 1 0 4.646414 5.110382 3.289490 34 1 0 1.287034 6.270069 3.235120 35 1 0 -0.182628 9.943196 1.668754 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578551 4.616984 9.986528 38 1 0 1.218446 5.378683 12.031831 39 1 0 0.557677 6.246519 14.225628 40 1 0 0.572910 10.238835 12.662283 41 1 0 1.235120 9.356945 10.444277 42 1 0 4.766969 8.530576 5.010630 43 1 0 5.078323 6.830254 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663214 5.432749 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754148 4.451035 4.556738 0.964474 0.000000 6 N 6.855580 5.134529 5.400647 4.152286 4.681671 7 N 6.507284 5.179982 3.420766 4.002816 4.627373 8 N 5.344464 5.290676 3.598213 2.868182 3.628299 9 N 2.595629 7.615563 4.749926 4.191102 4.206299 10 N 9.329756 14.555589 11.566321 11.690026 11.565117 11 C 7.256456 5.059436 4.615975 4.566351 5.106071 12 C 5.617721 5.250093 4.833610 3.010582 3.681875 13 C 4.293397 5.760379 2.964536 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410046 1.947235 15 C 4.513165 3.611003 2.360505 2.456223 2.515934 16 C 5.013780 2.341784 3.626870 2.773536 2.486471 17 C 6.301679 1.341870 4.092409 4.156342 3.816752 18 C 7.038266 2.367615 3.632009 5.045993 4.815615 19 C 6.677617 3.596136 2.371612 4.844318 4.800955 20 C 5.529828 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808655 2.871389 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858798 2.942181 23 C 1.691845 8.364762 6.607167 4.430582 4.324811 24 C 2.555267 8.506505 6.074565 4.887739 4.821971 25 C 3.985264 9.725373 7.072181 6.342841 6.253404 26 C 4.676120 10.802728 8.422730 7.290860 7.170856 27 C 6.050520 11.972140 9.432469 8.625969 8.497808 28 C 6.751804 12.173411 9.285628 9.112162 8.999175 29 C 6.299755 11.234313 8.082980 8.379395 8.293468 30 C 4.993478 9.982781 6.885824 6.999079 6.928901 31 C 8.174453 13.479078 10.526878 10.534771 10.414493 32 H 8.280929 5.291963 5.154883 5.575115 6.049171 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720606 2.551264 4.516955 2.423406 1.991520 35 H 8.016483 2.595881 4.535063 6.083213 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628401 37 H 2.422892 9.123453 7.670593 5.202035 5.051291 38 H 4.386415 10.841132 8.804031 7.134848 7.004576 39 H 6.737409 12.829067 10.455675 9.409960 9.267417 40 H 7.130966 11.586446 8.213775 9.007153 8.933648 41 H 4.939844 9.308782 5.945537 6.563220 6.524865 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972479 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259352 0.000000 8 N 2.184379 1.351397 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354970 13 C 3.583750 2.420807 1.437490 4.706782 12.136728 14 C 4.254358 3.336908 2.455432 3.765437 11.339765 15 C 4.234542 3.160525 2.848281 4.617138 12.003300 16 C 4.099269 3.681869 3.423736 5.548324 12.852738 17 C 4.695055 4.238150 4.371418 6.594984 13.644355 18 C 5.405100 4.427489 4.858786 6.835190 13.614008 19 C 5.447147 3.951740 4.421404 6.113805 12.848678 20 C 4.899709 3.279306 3.446514 5.019427 12.061798 21 C 5.695305 4.533492 3.754650 2.374724 9.904249 22 C 6.711663 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972651 6.867045 2.300132 7.750779 24 C 8.872648 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485955 3.709130 4.818909 27 C 12.622416 11.674269 10.746391 4.846336 3.499267 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128556 10.813841 10.113360 4.201938 3.503552 30 C 10.761065 9.499491 8.766028 2.820666 4.822045 31 C 14.402325 13.182309 12.412654 6.442561 1.158668 32 H 2.145403 2.091966 3.114596 8.853576 16.304533 33 H 2.143877 3.227828 2.128216 6.646310 14.110049 34 H 3.940802 4.081920 3.564120 5.754545 13.086028 35 H 6.217332 5.326224 5.866944 7.741623 14.255205 36 H 6.175046 4.658259 4.147242 2.549403 9.696139 37 H 9.245206 8.883475 7.722432 3.332452 7.688577 38 H 11.180113 10.537806 9.466555 4.064182 5.617171 39 H 13.435887 12.586802 11.608316 5.807405 3.477006 40 H 12.605231 11.143419 10.553872 4.837746 3.484087 41 H 10.138122 8.736065 8.110914 2.452597 5.640508 42 H 4.200330 2.485089 2.044690 4.786545 11.979555 43 H 4.005969 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204171 1.543209 0.000000 15 C 3.945984 3.584744 2.540366 1.564180 0.000000 16 C 4.032786 3.690708 3.547423 2.562194 1.394286 17 C 4.415615 4.629459 4.677443 3.829810 2.393157 18 C 4.784374 5.403009 5.065821 4.356963 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389576 20 C 4.227515 4.443646 3.127819 2.572948 1.390453 21 C 5.578418 4.615337 2.512266 1.468148 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823618 7.255590 5.675865 4.728207 5.817853 24 C 8.984568 7.655019 5.721409 4.781718 5.731443 25 C 10.335471 9.078754 7.037486 6.144286 6.998135 26 C 11.466140 10.066732 8.153658 7.278972 8.208648 27 C 12.719262 11.384061 9.385849 8.532781 9.397463 28 C 12.954594 11.803932 9.644330 8.811685 9.543388 29 C 11.970550 10.979500 8.725721 7.905500 8.529463 30 C 10.633691 9.609287 7.388164 6.536247 7.203788 31 C 14.321661 13.210486 11.014766 10.203593 10.893971 32 H 1.076960 3.122900 4.434996 5.180979 4.681373 33 H 3.140704 1.076092 2.846671 3.324618 4.000284 34 H 4.231322 3.466336 3.773958 2.785537 2.171339 35 H 5.560200 6.352276 6.136982 5.434889 3.870757 36 H 5.824838 5.205247 2.914419 2.183647 2.663481 37 H 9.669682 7.991216 6.587501 5.672425 6.775498 38 H 11.460898 9.914811 8.191453 7.325396 8.349439 39 H 13.600388 12.179935 10.264100 9.420154 10.329755 40 H 12.338900 11.504135 9.175750 8.395568 8.896445 41 H 9.903612 9.042850 6.749687 5.919385 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146252 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759679 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386543 1.359445 0.000000 21 C 3.540862 4.678719 4.977058 4.245042 2.979392 22 C 4.473126 5.648860 6.066909 5.449583 4.267790 23 C 6.404377 7.597882 8.193755 7.742204 6.632961 24 C 6.512286 7.602087 7.967298 7.351421 6.275395 25 C 7.810475 8.811144 9.054544 8.380769 7.380129 26 C 8.933359 9.969967 10.305853 9.699061 8.690949 27 C 10.152216 11.125965 11.370031 10.721715 9.768516 28 C 10.383726 11.256231 11.329540 10.592237 9.718107 29 C 9.440809 10.249317 10.208755 9.403360 8.569494 30 C 8.119860 8.986007 9.014769 8.225626 7.324370 31 C 11.740386 12.564733 12.575972 11.820885 10.998217 32 H 4.669360 4.760290 4.955141 4.908445 4.749285 33 H 4.030068 5.121707 6.053361 5.979614 5.062423 34 H 1.079082 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140863 1.084341 2.166716 3.382494 36 H 3.945185 4.866460 4.855438 3.892403 2.678684 37 H 7.255200 8.452210 9.126558 8.746869 7.656162 38 H 8.979732 10.084544 10.558423 10.036284 8.987201 39 H 11.034427 12.032132 12.335905 11.728324 10.764681 40 H 9.852343 10.562935 10.381884 9.516262 8.771441 41 H 7.449232 8.247604 8.163897 7.304171 6.439726 42 H 4.059245 5.010402 5.103124 4.174819 2.929772 43 H 4.390557 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799125 3.597817 2.543471 1.468331 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397069 27 C 7.208575 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951994 3.747578 2.414446 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727930 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270057 33 H 4.655812 5.336203 6.751315 7.325952 8.775359 34 H 3.866891 4.577496 6.214302 6.551382 7.915667 35 H 6.000128 7.045743 9.116601 8.856413 9.879496 36 H 1.080461 2.085984 4.456895 3.866958 4.915657 37 H 4.838147 3.485321 1.076910 2.222893 2.928431 38 H 6.198259 4.836666 2.707409 2.735021 2.157356 39 H 8.142849 6.863281 5.048407 4.641833 3.395249 40 H 6.929771 6.168638 5.893714 4.613160 3.395268 41 H 4.454832 3.753312 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114634 5.922917 7.113003 43 H 2.834317 3.580119 5.324624 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381987 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783084 2.404537 1.381777 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434870 13.667859 13.848536 12.817799 11.498616 33 H 9.651460 10.999989 11.537588 10.821916 9.449269 34 H 8.924789 10.199837 10.571802 9.741480 8.399787 35 H 11.126911 12.143266 12.047507 10.909881 9.772597 36 H 6.239840 7.305653 7.291439 6.199176 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125385 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149399 3.397916 3.863155 40 H 3.862558 3.397828 2.149340 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079835 42 H 8.309918 9.456485 9.568445 8.553112 7.270709 43 H 7.830590 9.082679 9.447208 8.639373 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955945 4.951199 3.554330 0.000000 35 H 13.249053 5.565060 7.021576 4.255029 0.000000 36 H 8.605681 6.627212 5.419552 4.505906 5.824226 37 H 6.583627 10.697561 7.382787 6.956952 10.032729 38 H 4.569308 12.464796 9.394226 8.842025 11.410134 39 H 2.663251 14.570166 11.730630 11.014708 13.110628 40 H 2.666898 13.131334 11.434322 10.253413 11.023426 41 H 4.587896 10.720732 8.992286 7.842413 8.908620 42 H 10.889337 4.572896 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420423 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531071 0.000000 38 H 6.592996 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519817 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474887 10.385145 8.891348 43 H 3.388164 6.151141 7.777210 9.899510 9.171051 41 42 43 41 H 0.000000 42 H 6.533097 0.000000 43 H 6.798360 1.780628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144516786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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. Nuclear repulsion after empirical dispersion term = 2823.6791928864 Hartrees. ------------------------------------------------------------------------------ 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.01D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.21D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3226 368. EnCoef did 3 forward-backward iterations EnCoef did 7 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01123 SCF Done: E(RPW6B95D3) = -1757.19836845 A.U. after 22 cycles NFock= 22 Conv=0.29D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.14987198D+03 **** Warning!!: The smallest alpha delta epsilon is 0.42413965D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3226 368. 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 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 116 NMult 100 NNew 16 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3207 1.3645 -2.5541 8.4884 0.2196 2 0.1264 -0.4172 1.1533 1.5202 0.0539 3 -0.2275 0.3011 -1.0693 1.2858 0.0636 4 0.4644 0.1031 -1.4093 2.2123 0.1345 5 0.1692 -0.1406 -0.2734 0.1232 0.0080 6 0.0225 0.4215 0.1163 0.1917 0.0131 7 0.0503 -0.0730 0.0253 0.0085 0.0007 8 0.1564 0.0337 -0.5150 0.2908 0.0227 9 -0.1574 -0.0468 0.4348 0.2160 0.0173 10 0.2535 0.0326 -0.5011 0.3164 0.0258 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0128 -0.0543 0.1007 0.0133 0.2278 2 -0.0069 0.0226 -0.0619 0.0044 0.0550 3 0.0170 -0.0227 0.0801 0.0072 0.0649 4 -0.0431 -0.0095 0.1298 0.0188 0.1374 5 -0.0164 0.0140 0.0268 0.0012 0.0081 6 -0.0022 -0.0439 -0.0124 0.0021 0.0135 7 -0.0056 0.0086 -0.0029 0.0001 0.0007 8 -0.0184 -0.0042 0.0608 0.0040 0.0231 9 0.0191 0.0057 -0.0531 0.0032 0.0179 10 -0.0325 -0.0040 0.0620 0.0049 0.0267 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.9913 -0.5599 -0.4227 2 -0.9453 0.2195 0.2493 3 1.6376 -0.3129 -0.3216 4 1.7393 -1.1993 0.4730 5 -0.1664 -0.2795 0.2479 6 0.7244 0.0235 -0.0924 7 -0.0662 -0.0710 0.1811 8 0.9936 -0.4718 0.1609 9 -0.9484 0.3707 0.1256 10 0.8658 -0.7252 0.9198 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0937 -1.7371 2.4940 0.0286 0.3527 1.0119 2 -0.0481 0.6643 -1.4924 -0.0032 -0.1963 -0.6950 3 0.1157 -0.6260 2.0577 0.2071 0.2806 0.9305 4 -0.4311 -0.1726 3.9866 -0.6565 -0.1223 1.7657 5 -0.0362 0.4329 1.6753 -0.2429 -0.3095 0.6712 6 -0.0677 -1.0147 -0.7720 -0.1951 0.0727 -0.9665 7 -0.0452 0.2570 -0.1503 -0.0402 -0.0044 0.0106 8 -0.1793 -0.1180 2.0213 -0.2551 -0.0555 0.7589 9 0.2951 0.1475 -1.0188 0.2366 -0.1730 -0.6590 10 -0.3966 -0.0895 1.3174 -0.4827 0.0079 0.7360 <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 89.8846 -63.4716 216.8733 81.0954 86.85 2 -38.8264 -28.5164 14.9857 -17.4524 93.40 3 20.3751 6.5074 60.8686 29.2504 86.34 4 -52.6993 -17.4082 53.0593 -5.6827 90.42 5 2.0179 17.5193 19.8520 13.1297 67.24 6 19.6611 -2.5087 -27.5207 -3.4561 92.59 7 -2.9911 -0.9805 -0.6737 -1.5484 110.23 8 -12.0160 -21.1778 -6.3929 -13.1956 95.31 9 -47.4999 -72.9680 -12.9388 -44.4689 112.90 10 86.6011 100.7538 -3.9410 61.1380 71.87 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) 1 451.5968 540.2791 -763.4219 76.1513 2 84.4965 64.7505 -203.3322 -18.0284 3 263.4324 66.6181 -243.2263 28.9414 4 -571.1968 87.4658 471.3847 -4.1154 5 19.9095 -27.7947 47.9421 13.3523 6 -11.5424 -7.0007 7.6005 -3.6475 7 2.3547 -3.6656 -3.2457 -1.5189 8 -109.9008 11.2546 58.6114 -13.3449 9 -105.5858 12.2655 -38.6030 -43.9744 10 -155.2062 16.7227 325.9200 62.4788 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0041 -0.0741 -0.2573 0.3355 0.2237 2 -0.0009 -0.0094 -0.0714 0.0817 0.0544 3 -0.0039 -0.0068 -0.0857 0.0963 0.0642 4 -0.0200 -0.0010 -0.1829 0.2039 0.1359 5 -0.0028 -0.0020 -0.0073 0.0121 0.0080 6 -0.0001 -0.0185 -0.0014 0.0200 0.0133 7 -0.0003 -0.0006 -0.0001 0.0010 0.0007 8 -0.0029 -0.0001 -0.0313 0.0343 0.0229 9 -0.0030 -0.0003 -0.0231 0.0264 0.0176 10 -0.0082 -0.0001 -0.0310 0.0394 0.0263 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0562 eV 1173.91 nm f=0.2196 =0.000 107 ->109 0.16073 108 ->109 0.79413 108 <-109 -0.40632 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1757.15955509 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 1.4470 eV 856.81 nm f=0.0539 =0.000 107 ->109 0.68382 108 ->109 -0.17929 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0182 eV 614.32 nm f=0.0636 =0.000 104 ->109 -0.13907 105 ->109 -0.41046 106 ->109 0.54853 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4813 eV 499.68 nm f=0.1345 =0.000 104 ->109 -0.18119 105 ->109 0.55777 106 ->109 0.36489 108 ->110 -0.13762 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6581 eV 466.43 nm f=0.0080 =0.000 104 ->109 0.63192 106 ->109 0.17086 108 ->110 -0.25538 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.8000 eV 442.80 nm f=0.0131 =0.000 104 ->109 0.21127 105 ->109 0.12041 106 ->109 0.16533 108 ->110 0.63976 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.1405 eV 394.80 nm f=0.0007 =0.000 103 ->109 0.70485 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.1814 eV 389.72 nm f=0.0227 =0.000 100 ->109 -0.11439 102 ->109 0.68928 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2669 eV 379.52 nm f=0.0173 =0.000 100 ->109 0.47355 101 ->109 0.49553 102 ->109 0.15052 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3327 eV 372.02 nm f=0.0258 =0.000 100 ->109 0.50088 101 ->109 -0.48430 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31069 -24.88943 -24.88445 -19.34743 -14.55814 Alpha occ. eigenvalues -- -14.50626 -14.49199 -14.47633 -14.45938 -10.41978 Alpha occ. eigenvalues -- -10.40670 -10.39230 -10.38566 -10.38542 -10.38045 Alpha occ. eigenvalues -- -10.36796 -10.36661 -10.36592 -10.36349 -10.35163 Alpha occ. eigenvalues -- -10.34905 -10.34483 -10.34350 -10.34027 -10.33849 Alpha occ. eigenvalues -- -10.33751 -10.33094 -10.31889 -10.31135 -10.29586 Alpha occ. eigenvalues -- -8.12349 -6.05899 -6.05559 -6.05369 -1.27661 Alpha occ. eigenvalues -- -1.26718 -1.12912 -1.11833 -1.04364 -0.95771 Alpha occ. eigenvalues -- -0.94954 -0.93094 -0.91232 -0.88798 -0.87599 Alpha occ. eigenvalues -- -0.87515 -0.84733 -0.81596 -0.81295 -0.78662 Alpha occ. eigenvalues -- -0.77963 -0.75763 -0.70851 -0.69931 -0.67240 Alpha occ. eigenvalues -- -0.66752 -0.65396 -0.64843 -0.63920 -0.62721 Alpha occ. eigenvalues -- -0.61490 -0.60583 -0.58847 -0.58062 -0.57113 Alpha occ. eigenvalues -- -0.56170 -0.55388 -0.54095 -0.53395 -0.52845 Alpha occ. eigenvalues -- -0.51460 -0.50530 -0.50178 -0.49701 -0.49257 Alpha occ. eigenvalues -- -0.48798 -0.47898 -0.47571 -0.47047 -0.46731 Alpha occ. eigenvalues -- -0.45833 -0.45606 -0.45184 -0.44690 -0.44443 Alpha occ. eigenvalues -- -0.43741 -0.42219 -0.41935 -0.41240 -0.40481 Alpha occ. eigenvalues -- -0.40088 -0.39757 -0.39371 -0.38258 -0.36908 Alpha occ. eigenvalues -- -0.36180 -0.35779 -0.35206 -0.34463 -0.34108 Alpha occ. eigenvalues -- -0.31788 -0.31043 -0.30990 -0.29350 -0.28720 Alpha occ. eigenvalues -- -0.28306 -0.26291 -0.21049 Alpha virt. eigenvalues -- -0.16808 -0.08805 -0.04431 -0.03026 -0.02453 Alpha virt. eigenvalues -- -0.01731 -0.01207 -0.00834 -0.00644 -0.00113 Alpha virt. eigenvalues -- 0.00041 0.00607 0.00942 0.01287 0.01770 Alpha virt. eigenvalues -- 0.02014 0.02163 0.02365 0.02703 0.02986 Alpha virt. eigenvalues -- 0.03166 0.03432 0.03951 0.04170 0.04575 Alpha virt. eigenvalues -- 0.04682 0.04998 0.05323 0.05953 0.06168 Alpha virt. eigenvalues -- 0.06373 0.06688 0.07023 0.07457 0.07559 Alpha virt. eigenvalues -- 0.07661 0.07830 0.08308 0.08457 0.08616 Alpha virt. eigenvalues -- 0.09229 0.09428 0.09573 0.09729 0.10240 Alpha virt. eigenvalues -- 0.10308 0.10487 0.10845 0.10990 0.11124 Alpha virt. eigenvalues -- 0.11608 0.11996 0.12281 0.12315 0.12410 Alpha virt. eigenvalues -- 0.12573 0.12787 0.12885 0.12962 0.13218 Alpha virt. eigenvalues -- 0.13411 0.13634 0.13860 0.14127 0.14331 Alpha virt. eigenvalues -- 0.14374 0.14506 0.14772 0.15172 0.15269 Alpha virt. eigenvalues -- 0.15375 0.15565 0.15960 0.16046 0.16371 Alpha virt. eigenvalues -- 0.16461 0.16729 0.17256 0.17411 0.17776 Alpha virt. eigenvalues -- 0.17900 0.18284 0.18371 0.18678 0.18828 Alpha virt. eigenvalues -- 0.18935 0.19199 0.19497 0.19928 0.20087 Alpha virt. eigenvalues -- 0.20181 0.20367 0.20780 0.21136 0.21266 Alpha virt. eigenvalues -- 0.21577 0.21833 0.22119 0.22224 0.22616 Alpha virt. eigenvalues -- 0.22953 0.23143 0.23444 0.23470 0.23888 Alpha virt. eigenvalues -- 0.24019 0.24225 0.24488 0.24784 0.25057 Alpha virt. eigenvalues -- 0.25158 0.25550 0.25690 0.25825 0.25996 Alpha virt. eigenvalues -- 0.26197 0.26551 0.26664 0.26949 0.27112 Alpha virt. eigenvalues -- 0.27396 0.27497 0.27783 0.28020 0.28234 Alpha virt. eigenvalues -- 0.28302 0.28671 0.29154 0.29274 0.29565 Alpha virt. eigenvalues -- 0.29704 0.29864 0.29955 0.30314 0.30484 Alpha virt. eigenvalues -- 0.30569 0.31247 0.31341 0.31712 0.31939 Alpha virt. eigenvalues -- 0.32123 0.32156 0.32452 0.32963 0.33317 Alpha virt. eigenvalues -- 0.33726 0.33975 0.34271 0.34561 0.35083 Alpha virt. eigenvalues -- 0.35357 0.35575 0.35873 0.36470 0.36483 Alpha virt. eigenvalues -- 0.36632 0.36934 0.37156 0.37873 0.38277 Alpha virt. eigenvalues -- 0.38448 0.38684 0.39054 0.39210 0.39935 Alpha virt. eigenvalues -- 0.40082 0.40630 0.40981 0.41109 0.41692 Alpha virt. eigenvalues -- 0.41797 0.42114 0.42582 0.42874 0.43408 Alpha virt. eigenvalues -- 0.43658 0.43948 0.44276 0.44549 0.44992 Alpha virt. eigenvalues -- 0.45166 0.45649 0.46161 0.46426 0.46617 Alpha virt. eigenvalues -- 0.47011 0.47641 0.47795 0.48247 0.48507 Alpha virt. eigenvalues -- 0.48947 0.49076 0.49209 0.50004 0.50117 Alpha virt. eigenvalues -- 0.50793 0.51027 0.51481 0.51623 0.51791 Alpha virt. eigenvalues -- 0.52615 0.52903 0.53161 0.53477 0.53731 Alpha virt. eigenvalues -- 0.54496 0.54680 0.55055 0.55191 0.56016 Alpha virt. eigenvalues -- 0.56543 0.57046 0.57507 0.57743 0.57911 Alpha virt. eigenvalues -- 0.58233 0.58638 0.58906 0.59079 0.59527 Alpha virt. eigenvalues -- 0.59703 0.60408 0.60530 0.60535 0.61415 Alpha virt. eigenvalues -- 0.61799 0.62144 0.62285 0.62434 0.62855 Alpha virt. eigenvalues -- 0.63036 0.64266 0.64388 0.64521 0.64906 Alpha virt. eigenvalues -- 0.65190 0.65509 0.65838 0.66672 0.66877 Alpha virt. eigenvalues -- 0.67139 0.67783 0.67893 0.68160 0.68342 Alpha virt. eigenvalues -- 0.68467 0.68939 0.69229 0.69692 0.69992 Alpha virt. eigenvalues -- 0.70177 0.70540 0.71042 0.71525 0.71885 Alpha virt. eigenvalues -- 0.72398 0.72788 0.73242 0.73429 0.73727 Alpha virt. eigenvalues -- 0.73864 0.74149 0.74506 0.74893 0.75338 Alpha virt. eigenvalues -- 0.75667 0.75788 0.75903 0.76252 0.76676 Alpha virt. eigenvalues -- 0.76906 0.77334 0.77620 0.78075 0.78315 Alpha virt. eigenvalues -- 0.78814 0.78976 0.79197 0.79767 0.80223 Alpha virt. eigenvalues -- 0.80295 0.80773 0.81085 0.81518 0.81973 Alpha virt. eigenvalues -- 0.82673 0.82697 0.83297 0.83545 0.83905 Alpha virt. eigenvalues -- 0.84158 0.84800 0.85558 0.85704 0.86165 Alpha virt. eigenvalues -- 0.86746 0.87107 0.87333 0.87597 0.87975 Alpha virt. eigenvalues -- 0.88248 0.88657 0.88924 0.89229 0.89720 Alpha virt. eigenvalues -- 0.89972 0.90180 0.90528 0.90731 0.91042 Alpha virt. eigenvalues -- 0.91125 0.91398 0.91655 0.92338 0.92566 Alpha virt. eigenvalues -- 0.93314 0.93570 0.93739 0.94085 0.94411 Alpha virt. eigenvalues -- 0.95061 0.95314 0.95576 0.95941 0.96273 Alpha virt. eigenvalues -- 0.96416 0.97222 0.97317 0.97685 0.98302 Alpha virt. eigenvalues -- 0.98645 0.99043 1.00217 1.00494 1.00580 Alpha virt. eigenvalues -- 1.00786 1.01456 1.01904 1.02415 1.02855 Alpha virt. eigenvalues -- 1.03207 1.03849 1.04608 1.05010 1.05368 Alpha virt. eigenvalues -- 1.05640 1.06170 1.06694 1.07249 1.07882 Alpha virt. eigenvalues -- 1.08738 1.09157 1.09689 1.10019 1.10167 Alpha virt. eigenvalues -- 1.10463 1.11086 1.11831 1.12284 1.13239 Alpha virt. eigenvalues -- 1.13594 1.13890 1.14546 1.15420 1.15817 Alpha virt. eigenvalues -- 1.16486 1.17141 1.17594 1.18130 1.18452 Alpha virt. eigenvalues -- 1.18896 1.19433 1.19922 1.20734 1.21272 Alpha virt. eigenvalues -- 1.21822 1.22595 1.23180 1.23319 1.23742 Alpha virt. eigenvalues -- 1.24206 1.25229 1.25704 1.25939 1.27304 Alpha virt. eigenvalues -- 1.27658 1.28292 1.28760 1.29179 1.29720 Alpha virt. eigenvalues -- 1.30273 1.31282 1.31323 1.32077 1.32729 Alpha virt. eigenvalues -- 1.33403 1.33528 1.33941 1.34906 1.35744 Alpha virt. eigenvalues -- 1.36420 1.36847 1.37787 1.39651 1.39886 Alpha virt. eigenvalues -- 1.40658 1.40973 1.41889 1.42013 1.42673 Alpha virt. eigenvalues -- 1.43023 1.43895 1.44435 1.44685 1.45247 Alpha virt. eigenvalues -- 1.45653 1.45781 1.46425 1.47202 1.47731 Alpha virt. eigenvalues -- 1.48189 1.49823 1.50109 1.50810 1.51552 Alpha virt. eigenvalues -- 1.51959 1.52462 1.52946 1.53868 1.54767 Alpha virt. eigenvalues -- 1.55601 1.55844 1.56027 1.56623 1.56936 Alpha virt. eigenvalues -- 1.57724 1.58484 1.59480 1.61069 1.61596 Alpha virt. eigenvalues -- 1.62391 1.62895 1.63464 1.64378 1.66474 Alpha virt. eigenvalues -- 1.66657 1.67658 1.68652 1.68775 1.69350 Alpha virt. eigenvalues -- 1.70454 1.70821 1.72610 1.73064 1.73637 Alpha virt. eigenvalues -- 1.74277 1.74831 1.75820 1.76488 1.77349 Alpha virt. eigenvalues -- 1.78346 1.79092 1.79591 1.80203 1.80757 Alpha virt. eigenvalues -- 1.81304 1.82183 1.84271 1.84729 1.85638 Alpha virt. eigenvalues -- 1.87012 1.87309 1.87930 1.88737 1.89092 Alpha virt. eigenvalues -- 1.90878 1.93287 1.95477 1.95869 1.96454 Alpha virt. eigenvalues -- 1.97410 1.98028 1.98163 2.00108 2.01222 Alpha virt. eigenvalues -- 2.02311 2.03489 2.04238 2.04628 2.05310 Alpha virt. eigenvalues -- 2.05660 2.06655 2.06812 2.07252 2.08010 Alpha virt. eigenvalues -- 2.09084 2.09978 2.11169 2.12555 2.12908 Alpha virt. eigenvalues -- 2.14136 2.14559 2.15722 2.16145 2.17596 Alpha virt. eigenvalues -- 2.19127 2.20583 2.23514 2.24557 2.25039 Alpha virt. eigenvalues -- 2.25896 2.27288 2.29086 2.29538 2.30497 Alpha virt. eigenvalues -- 2.31120 2.33105 2.33361 2.36024 2.37144 Alpha virt. eigenvalues -- 2.38699 2.40085 2.41448 2.43884 2.44113 Alpha virt. eigenvalues -- 2.44511 2.46820 2.47503 2.47635 2.51090 Alpha virt. eigenvalues -- 2.51766 2.52403 2.53822 2.54939 2.55459 Alpha virt. eigenvalues -- 2.56439 2.58230 2.59532 2.60372 2.62512 Alpha virt. eigenvalues -- 2.64589 2.64976 2.65858 2.68293 2.70494 Alpha virt. eigenvalues -- 2.71278 2.72581 2.73322 2.74635 2.76856 Alpha virt. eigenvalues -- 2.78452 2.80719 2.81001 2.81046 2.83075 Alpha virt. eigenvalues -- 2.83334 2.85526 2.86590 2.87437 2.87903 Alpha virt. eigenvalues -- 2.88688 2.90103 2.90767 2.90833 2.91338 Alpha virt. eigenvalues -- 2.92748 2.93182 2.93652 2.94965 2.95158 Alpha virt. eigenvalues -- 2.96306 2.96998 2.98612 2.99239 3.00265 Alpha virt. eigenvalues -- 3.01608 3.02651 3.03098 3.04298 3.04970 Alpha virt. eigenvalues -- 3.05601 3.06761 3.07879 3.11033 3.11903 Alpha virt. eigenvalues -- 3.12494 3.13088 3.13359 3.13993 3.14087 Alpha virt. eigenvalues -- 3.15035 3.16023 3.17174 3.19295 3.19558 Alpha virt. eigenvalues -- 3.19855 3.21372 3.21704 3.22008 3.23729 Alpha virt. eigenvalues -- 3.24377 3.25381 3.25895 3.26331 3.27391 Alpha virt. eigenvalues -- 3.27680 3.29699 3.30423 3.30771 3.31290 Alpha virt. eigenvalues -- 3.31678 3.33234 3.33532 3.34444 3.35812 Alpha virt. eigenvalues -- 3.36886 3.37164 3.37722 3.38040 3.38923 Alpha virt. eigenvalues -- 3.39419 3.40176 3.40581 3.40891 3.41152 Alpha virt. eigenvalues -- 3.41831 3.42498 3.42725 3.43938 3.44371 Alpha virt. eigenvalues -- 3.44660 3.45183 3.45906 3.46598 3.46947 Alpha virt. eigenvalues -- 3.47520 3.48734 3.49837 3.49975 3.50707 Alpha virt. eigenvalues -- 3.52083 3.52492 3.52978 3.53771 3.54110 Alpha virt. eigenvalues -- 3.54357 3.55279 3.55752 3.56499 3.56724 Alpha virt. eigenvalues -- 3.57093 3.57483 3.58173 3.58517 3.59284 Alpha virt. eigenvalues -- 3.59939 3.60219 3.61318 3.62195 3.62267 Alpha virt. eigenvalues -- 3.62719 3.62854 3.63529 3.63852 3.64586 Alpha virt. eigenvalues -- 3.64910 3.66136 3.67420 3.68433 3.68999 Alpha virt. eigenvalues -- 3.69654 3.70108 3.70506 3.71385 3.73356 Alpha virt. eigenvalues -- 3.73461 3.73795 3.74850 3.75527 3.76505 Alpha virt. eigenvalues -- 3.77147 3.80067 3.80313 3.81661 3.81941 Alpha virt. eigenvalues -- 3.83198 3.83977 3.84185 3.84868 3.86451 Alpha virt. eigenvalues -- 3.86609 3.88033 3.88812 3.89508 3.89665 Alpha virt. eigenvalues -- 3.91415 3.91961 3.94256 3.96406 3.97075 Alpha virt. eigenvalues -- 3.97460 3.98247 3.99097 4.00109 4.00455 Alpha virt. eigenvalues -- 4.01014 4.02359 4.02661 4.04061 4.04383 Alpha virt. eigenvalues -- 4.05673 4.05875 4.08351 4.08610 4.09008 Alpha virt. eigenvalues -- 4.10094 4.11172 4.11541 4.12958 4.15008 Alpha virt. eigenvalues -- 4.16387 4.17764 4.18336 4.22605 4.24729 Alpha virt. eigenvalues -- 4.28428 4.31264 4.37988 4.39001 4.44713 Alpha virt. eigenvalues -- 4.47391 4.50430 4.51323 4.54074 4.62385 Alpha virt. eigenvalues -- 4.62753 4.65215 4.65580 4.74370 4.75559 Alpha virt. eigenvalues -- 4.77963 4.78205 4.79857 4.81348 4.84545 Alpha virt. eigenvalues -- 4.85871 4.94813 4.96787 4.97170 4.99447 Alpha virt. eigenvalues -- 5.00750 5.01723 5.05236 5.07516 5.09129 Alpha virt. eigenvalues -- 5.10203 5.11240 5.13789 5.14840 5.16893 Alpha virt. eigenvalues -- 5.17254 5.21135 5.25958 5.26691 5.27059 Alpha virt. eigenvalues -- 5.30453 5.33574 5.37340 5.40075 5.46511 Alpha virt. eigenvalues -- 5.52312 5.53189 5.59917 5.60554 5.64741 Alpha virt. eigenvalues -- 5.73534 5.78083 5.89663 5.92306 6.40814 Alpha virt. eigenvalues -- 6.50597 6.54264 6.64224 6.81260 6.85682 Alpha virt. eigenvalues -- 6.93750 6.99615 7.11954 7.18039 7.39786 Alpha virt. eigenvalues -- 8.18771 8.19653 8.21141 8.22553 8.27642 Alpha virt. eigenvalues -- 8.28705 8.29452 8.29962 8.31274 8.34840 Alpha virt. eigenvalues -- 8.36159 8.37578 8.37788 8.40477 8.43597 Alpha virt. eigenvalues -- 8.46005 8.46500 8.48035 8.49063 8.50839 Alpha virt. eigenvalues -- 8.51320 8.51664 8.53861 8.60356 8.60626 Alpha virt. eigenvalues -- 8.63604 8.63883 8.65161 8.69306 8.69961 Alpha virt. eigenvalues -- 8.70316 8.70556 8.71755 8.72679 8.74933 Alpha virt. eigenvalues -- 8.78719 8.80248 8.81775 8.87773 8.91633 Alpha virt. eigenvalues -- 9.09487 9.15935 9.20252 9.22294 9.26947 Alpha virt. eigenvalues -- 9.29425 9.51232 9.58318 9.75289 9.78038 Alpha virt. eigenvalues -- 17.35839 17.77636 17.87961 23.74000 23.74508 Alpha virt. eigenvalues -- 23.87256 23.95840 23.99520 24.02417 24.08148 Alpha virt. eigenvalues -- 24.08623 24.09931 24.10482 24.11815 24.13589 Alpha virt. eigenvalues -- 24.14785 24.16663 24.21225 24.22049 24.23748 Alpha virt. eigenvalues -- 24.24252 24.26685 24.29915 24.30814 35.68256 Alpha virt. eigenvalues -- 35.68510 35.78137 35.80685 35.93830 50.16556 Alpha virt. eigenvalues -- 66.96078 67.00041 189.55654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.366126 0.000047 -0.001639 -0.047711 -0.022431 0.000867 2 F 0.000047 9.320181 0.000249 0.000965 0.000783 -0.000034 3 F -0.001639 0.000249 9.241388 -0.004493 -0.000013 0.000190 4 O -0.047711 0.000965 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0.021133 0.062354 0.017012 21 C -0.159678 0.005956 0.041008 0.044936 -0.080387 0.013865 22 C -0.009343 0.000456 0.070284 -0.243775 0.065796 0.005549 23 C -2.492497 -0.000059 0.000250 0.084032 0.034125 -0.000222 24 C 1.824614 -0.000025 -0.002246 -0.115318 0.086204 0.000057 25 C 0.324133 -0.000002 -0.000694 -0.006458 0.003947 0.000000 26 C -0.221161 -0.000000 0.000066 -0.001979 0.003348 -0.000003 27 C -0.086776 0.000000 0.000004 -0.000002 -0.000337 -0.000000 28 C -0.015019 -0.000000 -0.000009 -0.000063 0.000261 0.000000 29 C -0.004735 0.000000 -0.000007 0.000311 0.000285 0.000000 30 C 0.258241 0.000000 0.000263 -0.000656 0.000260 0.000006 31 C -0.008801 -0.000000 -0.000000 0.000000 0.000024 -0.000000 32 H 0.000119 0.000319 0.000169 -0.000343 -0.000328 -0.021082 33 H -0.001709 -0.000021 0.000151 -0.000201 -0.007447 -0.009628 34 H 0.028026 -0.025177 -0.002962 -0.006451 -0.027782 -0.000679 35 H -0.000064 -0.008413 -0.002342 -0.000477 -0.000033 0.000216 36 H 0.054950 -0.000408 0.025233 0.016261 0.001890 -0.000158 37 H -0.224730 0.000000 -0.000011 0.003055 0.002603 0.000003 38 H 0.018240 -0.000000 0.000005 -0.000222 -0.000273 -0.000000 39 H -0.000712 0.000000 -0.000000 0.000004 0.000008 0.000000 40 H -0.000543 -0.000000 0.000001 0.000006 -0.000008 -0.000000 41 H 0.010404 0.000001 0.000084 -0.000419 -0.000202 0.000003 42 H 0.010924 0.000169 -0.023125 0.014129 -0.004888 -0.001605 43 H -0.016200 -0.000143 0.004088 -0.009171 -0.002854 0.000379 7 8 9 10 11 12 1 S -0.000213 0.021243 -0.094334 0.000022 0.000875 -0.004267 2 F -0.001031 0.001428 -0.000016 0.000000 -0.004228 -0.001525 3 F -0.008329 -0.013916 -0.003626 0.000000 -0.001089 0.000511 4 O 0.010136 0.018252 0.007992 0.000000 0.001680 -0.017937 5 H 0.005845 -0.048990 0.012744 -0.000000 -0.002243 0.030363 6 N -0.030812 0.064279 0.000003 -0.000000 0.239214 0.273256 7 N 6.997530 0.041566 0.000508 -0.000000 0.299775 -0.090544 8 N 0.041566 6.840625 -0.003548 0.000000 -0.141081 0.376826 9 N 0.000508 -0.003548 7.180382 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0.151421 -0.486882 0.186767 -0.402559 25 C 6.837148 0.826323 -0.823188 -0.231589 -0.563097 0.490095 26 C 0.826323 8.716067 -0.266768 0.831768 -1.167843 0.244824 27 C -0.823188 -0.266768 7.947631 -0.278949 -0.657426 -0.644228 28 C -0.231589 0.831768 -0.278949 8.311008 -0.069548 0.621926 29 C -0.563097 -1.167843 -0.657426 -0.069548 8.224206 -0.931572 30 C 0.490095 0.244824 -0.644228 0.621926 -0.931572 7.475384 31 C -0.896864 -0.488440 0.577512 -3.717085 -0.101559 -0.132171 32 H 0.000007 0.000003 0.000000 -0.000000 -0.000001 -0.000006 33 H -0.000156 0.000008 -0.000001 -0.000003 -0.000004 -0.000096 34 H -0.000169 -0.000584 -0.000066 0.000014 0.000006 0.000717 35 H -0.000011 -0.000006 -0.000001 -0.000000 0.000002 0.000002 36 H 0.044684 0.019015 0.002297 0.002797 -0.022662 -0.004652 37 H -0.036830 -0.074586 -0.027375 -0.006729 0.035315 -0.016411 38 H -0.094204 0.591203 0.020754 0.072272 -0.088106 0.043162 39 H 0.055552 -0.063033 0.394769 -0.068306 0.043488 -0.034312 40 H 0.023830 -0.015029 0.031684 -0.045123 0.428181 -0.086292 41 H -0.077021 0.000018 -0.010524 0.016509 -0.006138 0.441799 42 H -0.001671 -0.000121 -0.000168 0.000055 0.000375 0.001688 43 H 0.000462 0.001774 0.000449 -0.000130 -0.000353 -0.003509 31 32 33 34 35 36 1 S -0.008801 0.000119 -0.001709 0.028026 -0.000064 0.054950 2 F -0.000000 0.000319 -0.000021 -0.025177 -0.008413 -0.000408 3 F -0.000000 0.000169 0.000151 -0.002962 -0.002342 0.025233 4 O 0.000000 -0.000343 -0.000201 -0.006451 -0.000477 0.016261 5 H 0.000024 -0.000328 -0.007447 -0.027782 -0.000033 0.001890 6 N -0.000000 -0.021082 -0.009628 -0.000679 0.000216 -0.000158 7 N 0.000000 -0.060948 -0.005943 0.000567 0.001017 -0.010673 8 N -0.000000 0.032206 -0.030567 0.032468 -0.001473 -0.020698 9 N -0.003004 -0.000013 0.000020 -0.000757 0.000019 -0.059131 10 N -0.270758 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.376579 -0.023598 -0.004260 -0.000450 0.002131 12 C 0.000000 -0.015414 0.390666 -0.001951 0.000101 -0.005312 13 C 0.000015 0.041850 0.100125 -0.090225 -0.003069 0.210098 14 C -0.000474 -0.017484 -0.023810 -0.106728 0.007139 -0.200956 15 C -0.000027 0.004547 -0.034541 -0.056045 -0.013307 -0.037171 16 C 0.000042 -0.009017 0.005259 0.427582 -0.005603 -0.025737 17 C 0.000002 0.010226 0.018745 -0.114836 -0.098995 0.036422 18 C 0.000001 -0.005480 0.000154 -0.037000 0.402181 0.002558 19 C -0.000018 -0.002238 -0.008496 0.018126 -0.045673 0.026885 20 C 0.000005 -0.003830 -0.013031 0.114522 0.047647 0.003047 21 C 0.001181 -0.000378 -0.006397 0.053896 -0.000006 0.139047 22 C -0.000618 0.000161 -0.000091 0.031600 0.000665 -0.057567 23 C 0.012572 0.000031 -0.000052 -0.008235 -0.000053 -0.048965 24 C 0.084682 0.000108 -0.000593 -0.001572 0.000023 0.005196 25 C -0.896864 0.000007 -0.000156 -0.000169 -0.000011 0.044684 26 C -0.488440 0.000003 0.000008 -0.000584 -0.000006 0.019015 27 C 0.577512 0.000000 -0.000001 -0.000066 -0.000001 0.002297 28 C -3.717085 -0.000000 -0.000003 0.000014 -0.000000 0.002797 29 C -0.101559 -0.000001 -0.000004 0.000006 0.000002 -0.022662 30 C -0.132171 -0.000006 -0.000096 0.000717 0.000002 -0.004652 31 C 11.667991 -0.000000 -0.000000 0.000000 0.000000 0.000134 32 H -0.000000 0.639355 0.004513 -0.000412 -0.000290 0.000815 33 H -0.000000 0.004513 0.612532 -0.001475 0.000024 0.000241 34 H 0.000000 -0.000412 -0.001475 0.731782 0.003482 -0.006494 35 H 0.000000 -0.000290 0.000024 0.003482 0.631460 -0.000316 36 H 0.000134 0.000815 0.000241 -0.006494 -0.000316 0.845337 37 H 0.003672 -0.000001 0.000094 -0.000247 -0.000002 -0.002993 38 H 0.005907 0.000000 0.000000 -0.000021 -0.000000 0.001556 39 H -0.049053 -0.000000 -0.000000 0.000000 0.000000 -0.000108 40 H -0.031394 0.000000 0.000000 -0.000003 -0.000000 0.000381 41 H 0.008574 -0.000002 -0.000029 0.000229 0.000005 -0.010964 42 H 0.000010 -0.002716 0.007496 0.005301 0.000083 -0.044451 43 H -0.000006 0.001010 -0.010576 -0.004364 -0.000001 0.004034 37 38 39 40 41 42 1 S -0.224730 0.018240 -0.000712 -0.000543 0.010404 0.010924 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000169 3 F -0.000011 0.000005 -0.000000 0.000001 0.000084 -0.023125 4 O 0.003055 -0.000222 0.000004 0.000006 -0.000419 0.014129 5 H 0.002603 -0.000273 0.000008 -0.000008 -0.000202 -0.004888 6 N 0.000003 -0.000000 0.000000 -0.000000 0.000003 -0.001605 7 N 0.000058 -0.000005 0.000000 -0.000000 0.000055 0.002981 8 N 0.000164 -0.000022 0.000000 -0.000001 0.000141 0.050839 9 N 0.012567 0.003656 -0.000464 0.001169 -0.034244 0.000200 10 N -0.000010 0.000237 -0.004934 -0.004482 -0.000050 -0.000000 11 C -0.000021 0.000001 0.000000 0.000000 0.000000 -0.001989 12 C -0.000051 -0.000014 0.000000 0.000000 -0.000016 0.011679 13 C -0.004118 0.001469 -0.000038 0.000113 -0.005098 0.128430 14 C 0.035095 -0.013329 0.000572 0.001214 -0.016677 -0.137249 15 C 0.000639 -0.000992 0.000033 0.000281 -0.007451 -0.251472 16 C 0.002886 -0.000453 0.000012 0.000042 -0.000479 -0.001042 17 C 0.000241 -0.000048 0.000002 0.000026 -0.000883 -0.004730 18 C 0.000092 0.000001 -0.000001 -0.000017 0.000276 0.011473 19 C 0.000020 -0.000074 0.000004 -0.000049 0.001847 0.010044 20 C 0.000657 -0.000024 -0.000009 -0.000356 0.007613 0.101064 21 C 0.006243 -0.000183 0.000258 0.002379 -0.025444 0.208437 22 C 0.134061 -0.121445 0.011638 0.003623 0.057692 0.112619 23 C 0.631151 -0.113149 0.017763 0.007501 -0.021303 -0.004213 24 C -0.291065 0.042236 0.015863 0.006738 0.011380 0.011281 25 C -0.036830 -0.094204 0.055552 0.023830 -0.077021 -0.001671 26 C -0.074586 0.591203 -0.063033 -0.015029 0.000018 -0.000121 27 C -0.027375 0.020754 0.394769 0.031684 -0.010524 -0.000168 28 C -0.006729 0.072272 -0.068306 -0.045123 0.016509 0.000055 29 C 0.035315 -0.088106 0.043488 0.428181 -0.006138 0.000375 30 C -0.016411 0.043162 -0.034312 -0.086292 0.441799 0.001688 31 C 0.003672 0.005907 -0.049053 -0.031394 0.008574 0.000010 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000002 -0.002716 33 H 0.000094 0.000000 -0.000000 0.000000 -0.000029 0.007496 34 H -0.000247 -0.000021 0.000000 -0.000003 0.000229 0.005301 35 H -0.000002 -0.000000 0.000000 -0.000000 0.000005 0.000083 36 H -0.002993 0.001556 -0.000108 0.000381 -0.010964 -0.044451 37 H 0.810957 -0.054355 0.003686 -0.000013 -0.002596 0.000070 38 H -0.054355 0.694945 -0.016172 0.001408 -0.001118 -0.000008 39 H 0.003686 -0.016172 0.603265 -0.000098 0.001520 0.000000 40 H -0.000013 0.001408 -0.000098 0.596820 -0.014127 -0.000016 41 H -0.002596 -0.001118 0.001520 -0.014127 0.643214 0.000598 42 H 0.000070 -0.000008 0.000000 -0.000016 0.000598 0.678695 43 H 0.000204 0.000063 -0.000002 0.000016 -0.000472 -0.042627 43 1 S -0.016200 2 F -0.000143 3 F 0.004088 4 O -0.009171 5 H -0.002854 6 N 0.000379 7 N 0.019064 8 N -0.058389 9 N -0.003533 10 N 0.000000 11 C -0.014046 12 C 0.002014 13 C 0.497936 14 C -0.001528 15 C 0.024060 16 C -0.007007 17 C 0.008108 18 C -0.006289 19 C 0.000872 20 C -0.046084 21 C -0.011960 22 C -0.047467 23 C 0.017263 24 C -0.010837 25 C 0.000462 26 C 0.001774 27 C 0.000449 28 C -0.000130 29 C -0.000353 30 C -0.003509 31 C -0.000006 32 H 0.001010 33 H -0.010576 34 H -0.004364 35 H -0.000001 36 H 0.004034 37 H 0.000204 38 H 0.000063 39 H -0.000002 40 H 0.000016 41 H -0.000472 42 H -0.042627 43 H 0.578417 Mulliken charges: 1 1 S -0.578829 2 F -0.296701 3 F -0.270341 4 O -0.416218 5 H 0.267423 6 N -0.411440 7 N -0.246081 8 N 0.303365 9 N -0.147357 10 N -0.259764 11 C 0.225902 12 C 0.302590 13 C -0.336517 14 C 0.679219 15 C 1.200843 16 C -0.136645 17 C -0.284692 18 C 0.287226 19 C -0.243889 20 C -0.712200 21 C -0.356619 22 C 0.653639 23 C 0.756275 24 C -0.571113 25 C 0.701097 26 C -0.444542 27 C -0.390420 28 C 0.905302 29 C -0.351162 30 C -0.054554 31 C -0.662053 32 H 0.027966 33 H 0.038436 34 H 0.050179 35 H 0.086520 36 H 0.114408 37 H 0.058614 38 H 0.007103 39 H 0.088808 40 H 0.092138 41 H 0.033298 42 H 0.153449 43 H 0.137336 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.578829 2 F -0.296701 3 F -0.270341 4 O -0.148795 6 N -0.411440 7 N -0.246081 8 N 0.303365 9 N -0.147357 10 N -0.259764 11 C 0.253868 12 C 0.341027 13 C -0.045731 14 C 0.679219 15 C 1.200843 16 C -0.086466 17 C -0.284692 18 C 0.373746 19 C -0.243889 20 C -0.712200 21 C -0.242211 22 C 0.653639 23 C 0.814889 24 C -0.571113 25 C 0.701097 26 C -0.437440 27 C -0.301613 28 C 0.905302 29 C -0.259024 30 C -0.021256 31 C -0.662053 Electronic spatial extent (au): = 101762.7706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5589 Y= -7.9615 Z= 4.8513 Tot= 9.3398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.5401 YY= -298.2628 ZZ= -195.8384 XY= -7.0520 XZ= 35.1067 YZ= -38.9292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.3403 YY= -72.3824 ZZ= 30.0420 XY= -7.0520 XZ= 35.1067 YZ= -38.9292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.4751 YYY= -5495.1417 ZZZ= -5212.6939 XYY= -530.0601 XXY= -1413.3537 XXZ= -1180.9669 XZZ= 24.5746 YZZ= -2325.5764 YYZ= -2027.9674 XYZ= 181.7805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7643.5900 YYYY= -79850.3618 ZZZZ= -109617.1892 XXXY= -8454.0546 XXXZ= -5493.6797 YYYX= -10435.0258 YYYZ= -37911.2092 ZZZX= -1235.5209 ZZZY= -51102.0743 XXYY= -12587.9217 XXZZ= -12789.1549 YYZZ= -35507.5930 XXYZ= -9244.7225 YYXZ= -1045.2335 ZZXY= -160.1153 N-N= 2.823679192886D+03 E-N=-9.764367939881D+03 KE= 1.752333847918D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C21H13F2N5O1S1\JACOL\28-Jun-2023\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf=(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0 ,2.229539,5.328495,7.763833\F,0,-0.19783,7.355219,1.466907\F,0,3.05994 6,10.104033,4.835241\O,0,2.796909,5.893055,5.092816\H,0,1.849065,5.717 082,5.063912\N,0,4.816675,6.251645,1.482631\N,0,4.790271,8.247138,2.54 1868\N,0,4.71304,7.232809,3.4315\N,0,1.925697,7.700852,8.772245\N,0,-0 .17029,9.202917,15.904719\C,0,4.854871,7.60572,1.393744\C,0,4.716551,6 .055252,2.779318\C,0,4.480674,7.502133,4.824284\C,0,2.996156,7.285832, 5.186106\C,0,2.089117,8.057255,4.171785\C,0,1.295019,7.34852,3.271154\ C,0,0.562162,8.047797,2.329092\C,0,0.533549,9.442834,2.311034\C,0,1.36 1786,10.105875,3.179707\C,0,2.146555,9.442784,4.069954\C,0,2.645195,7. 810113,6.511781\C,0,2.261041,7.093778,7.631287\C,0,1.761917,5.489021,9 .381826\C,0,1.654,6.826238,9.752529\C,0,1.265336,7.31488,11.0815\C,0,1 .07335,6.442485,12.155684\C,0,0.703879,6.924034,13.397252\C,0,0.521513 ,8.297124,13.582488\C,0,0.714251,9.178112,12.514756\C,0,1.083353,8.686 676,11.277193\C,0,0.139711,8.798052,14.864289\H,0,4.938609,8.132772,0. 458304\H,0,4.646414,5.110382,3.28949\H,0,1.287034,6.270069,3.23512\H,0 ,-0.182628,9.943196,1.668754\H,0,2.66457,8.883028,6.63777\H,0,1.578551 ,4.616984,9.986528\H,0,1.218446,5.378683,12.031831\H,0,0.557677,6.2465 19,14.225628\H,0,0.57291,10.238835,12.662283\H,0,1.23512,9.356945,10.4 44277\H,0,4.766969,8.530576,5.01063\H,0,5.078323,6.830254,5.437949\\Ve rsion=ES64L-G16RevA.03\HF=-1757.1983685\RMSD=2.896e-09\PG=C01 [X(C21H1 3F2N5O1S1)]\\@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 20 hours 1 minutes 59.9 seconds. Elapsed time: 0 days 5 hours 0 minutes 49.6 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 16:38:57 2023.