Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_carbontetrachloride_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_carbontetrachloride_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-37385.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= 37387. 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 25-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=carbo ntetrachloride) ---------------------------------------------------------------------- 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=11,74=-44/1,2,3,8; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99608 7.9748 6.69398 F -2.03813 10.78759 2.82471 F 2.44095 9.51246 0.03517 O 1.04797 8.39677 4.4811 N 1.08794 11.13899 5.1083 N 2.08337 10.84864 5.97106 N 2.7476 12.42824 4.49159 N -0.52636 7.36208 6.47225 N 3.81519 4.28561 11.92523 C 3.05166 11.64898 5.56152 C 1.50344 12.07235 4.23149 C -0.14808 10.40004 5.13556 C -0.08871 9.16619 4.1919 C -1.38757 8.31319 4.36278 C -1.3684 7.09012 3.43888 C -1.51588 7.86716 5.79091 C -2.20104 7.29502 8.05421 C -0.88608 7.03912 7.76047 C 3.0193 4.75672 11.22032 C 0.11507 6.46104 8.66356 C -0.08728 6.43112 10.05119 C 0.85998 5.87068 10.8933 C 2.03873 5.33418 10.35492 C 2.25667 5.36799 8.97077 C 1.3003 5.9276 8.13703 C 0.04841 9.64938 2.75705 C 1.18959 9.34026 2.01745 C 1.3306 9.82467 0.72468 C 0.36647 10.62125 0.12243 C -0.77735 10.93665 0.85003 C -0.91559 10.45005 2.14077 H 4.01146 11.67535 6.05894 H 0.87357 12.45547 3.44122 H 0.87892 7.97045 5.34352 H -2.24665 8.94298 4.11582 H -2.73872 7.10103 8.97163 H -0.98392 6.86723 10.48075 H 0.70102 5.85256 11.96663 H 3.17125 4.95371 8.55887 H 1.46092 5.95024 7.06451 H 1.96524 8.72973 2.46291 H 0.51265 10.9837 -0.88936 H -1.56361 11.55534 0.43027 H -0.96956 11.06113 4.85578 H -0.29516 10.07293 6.1663 H -0.48339 6.48323 3.6422 H -2.25951 6.4761 3.59354 H -1.34054 7.40289 2.39183 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974801 6.693976 2 9 0 -2.038127 10.787586 2.824714 3 9 0 2.440946 9.512464 0.035170 4 8 0 1.047968 8.396771 4.481101 5 7 0 1.087945 11.138990 5.108305 6 7 0 2.083367 10.848640 5.971063 7 7 0 2.747600 12.428238 4.491593 8 7 0 -0.526357 7.362084 6.472250 9 7 0 3.815190 4.285606 11.925229 10 6 0 3.051658 11.648981 5.561517 11 6 0 1.503435 12.072355 4.231492 12 6 0 -0.148076 10.400036 5.135560 13 6 0 -0.088706 9.166192 4.191896 14 6 0 -1.387572 8.313193 4.362780 15 6 0 -1.368399 7.090118 3.438882 16 6 0 -1.515884 7.867164 5.790909 17 6 0 -2.201037 7.295016 8.054207 18 6 0 -0.886084 7.039122 7.760472 19 6 0 3.019297 4.756715 11.220319 20 6 0 0.115068 6.461038 8.663561 21 6 0 -0.087279 6.431117 10.051187 22 6 0 0.859980 5.870679 10.893296 23 6 0 2.038727 5.334184 10.354921 24 6 0 2.256666 5.367990 8.970769 25 6 0 1.300295 5.927595 8.137032 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189590 9.340264 2.017450 28 6 0 1.330598 9.824672 0.724676 29 6 0 0.366473 10.621249 0.122432 30 6 0 -0.777354 10.936646 0.850034 31 6 0 -0.915588 10.450052 2.140770 32 1 0 4.011462 11.675345 6.058945 33 1 0 0.873572 12.455474 3.441215 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942983 4.115821 36 1 0 -2.738715 7.101030 8.971625 37 1 0 -0.983916 6.867226 10.480750 38 1 0 0.701022 5.852556 11.966630 39 1 0 3.171255 4.953710 8.558867 40 1 0 1.460919 5.950241 7.064514 41 1 0 1.965241 8.729727 2.462912 42 1 0 0.512654 10.983700 -0.889364 43 1 0 -1.563612 11.555344 0.430267 44 1 0 -0.969564 11.061132 4.855782 45 1 0 -0.295164 10.072931 6.166296 46 1 0 -0.483388 6.483233 3.642202 47 1 0 -2.259510 6.476102 3.593539 48 1 0 -1.340542 7.402891 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240707 4.790768 0.000000 5 N 5.404232 3.887235 5.496626 2.813316 0.000000 6 N 5.880676 5.185552 6.094920 3.050197 1.348896 7 N 7.594305 5.326669 5.334368 4.375110 2.190194 8 N 2.554237 5.227239 7.407093 2.741122 4.327971 9 N 9.347170 12.623646 13.060708 8.942832 10.043764 10 C 7.166395 5.842774 5.956357 3.969753 2.078860 11 C 6.565016 4.021482 5.004107 3.712098 1.346330 12 C 4.052353 3.010398 5.788333 2.423202 1.440328 13 C 4.016547 2.880685 4.878259 1.402739 2.473104 14 C 2.852418 2.985212 5.901187 2.439844 3.830029 15 C 3.745351 3.807494 5.653682 2.938093 5.021351 16 C 1.737269 4.195225 7.175796 2.927357 4.236829 17 C 1.715935 6.290642 9.527331 4.953482 5.854219 18 C 2.542637 6.303958 8.767374 4.042034 5.266849 19 C 8.187102 11.508046 12.167958 7.909058 9.045456 20 C 3.981206 7.579406 9.442989 4.702163 5.955633 21 C 4.702655 8.660632 10.779945 6.014852 6.926565 22 C 6.077074 9.883168 11.561183 6.894398 7.827719 23 C 6.762003 10.152061 11.140784 6.697970 7.882052 24 C 6.290518 9.251554 9.851678 5.549016 7.041944 25 C 4.973160 7.936328 8.932667 4.418861 6.031328 26 C 5.250953 2.377754 3.626516 2.353828 2.971195 27 C 6.422946 3.628302 2.350527 2.641933 3.577587 28 C 7.600969 4.084810 1.343788 4.028587 4.582850 29 C 7.841916 3.621063 2.353818 4.940722 5.064337 30 C 6.917148 2.347579 3.612444 4.792433 4.653295 31 C 5.584533 1.357130 4.071725 3.680851 3.646237 32 H 7.950029 6.917073 6.590178 4.692647 3.120632 33 H 6.755080 3.411732 4.766457 4.193429 2.135012 34 H 4.103581 4.773864 5.744241 0.976776 3.184124 35 H 2.854103 2.261194 6.240961 3.359509 4.114245 36 H 2.453039 7.201808 10.606796 6.015207 6.773012 37 H 4.428904 8.665764 11.306507 6.516429 7.169640 38 H 6.780367 10.743933 12.600873 7.913694 8.667913 39 H 7.116239 9.698056 9.693761 5.743796 7.382699 40 H 4.909277 7.322509 7.941131 3.581907 5.557785 41 H 6.564034 4.515821 2.594784 2.241726 3.684060 42 H 8.880977 4.509914 2.595690 5.985036 6.027197 43 H 7.355699 2.558905 4.512864 5.762481 5.393343 44 H 4.124460 2.311253 6.104773 3.362981 2.074409 45 H 3.460571 3.835990 6.737294 2.730091 2.041768 46 H 4.225131 4.648974 5.544245 2.590450 5.127828 47 H 3.521555 4.385088 6.631423 3.926340 5.936539 48 H 4.645037 3.482840 4.929887 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383825 6.348836 0.000000 9 N 9.029104 11.077055 7.618972 0.000000 10 C 1.321310 1.358098 5.657660 9.762126 0.000000 11 C 2.204520 1.319944 5.597116 11.187996 2.084516 12 C 2.424592 3.593499 3.340507 9.959585 3.461156 13 C 3.273220 4.333058 2.940469 9.943086 4.231074 14 C 4.589388 5.835224 2.469041 10.024012 5.680776 15 C 5.696764 6.822402 3.159798 10.332133 6.695201 16 C 4.677207 6.377218 1.303263 8.881317 5.934408 17 C 5.943387 7.970646 2.304699 7.761208 7.263699 18 C 5.150927 7.275424 1.375945 6.857771 6.449187 19 C 8.095814 10.207930 6.473312 1.162879 8.917759 20 C 5.511334 7.742288 2.454619 5.390908 6.720193 21 C 6.393248 8.655119 3.724014 4.831616 7.565459 22 C 7.106697 9.356628 4.867429 3.508648 8.162113 23 C 7.044816 9.230749 5.076137 2.592528 7.992460 24 C 6.250263 8.375627 4.238422 3.511323 7.190679 25 C 5.433351 7.592251 2.857607 4.834383 6.514200 26 C 3.988633 4.244569 4.400544 11.270060 4.569791 27 C 4.324938 4.252571 5.167486 11.428361 4.621459 28 C 5.398125 4.793341 6.522824 12.739970 5.448411 29 C 6.099665 5.293821 7.193017 13.832572 6.152243 30 C 5.866550 5.283096 6.667069 13.710862 6.112841 31 C 4.880958 4.781060 5.333738 12.494651 5.373824 32 H 2.099694 2.149602 6.274300 9.437163 1.081366 33 H 3.231973 2.148492 6.090123 12.139949 3.144864 34 H 3.182525 4.908116 1.902352 8.094361 4.277837 35 H 5.081586 6.101701 3.318345 10.928126 6.122463 36 H 6.804442 8.862815 3.348067 7.720367 8.114254 37 H 6.752567 8.984379 4.064765 5.637615 7.959265 38 H 7.925816 10.163870 5.828666 3.486415 8.952626 39 H 6.529198 8.520022 4.881247 3.491906 7.336557 40 H 5.057409 7.088012 2.508654 5.651562 6.104514 41 H 4.100106 4.290293 4.914601 10.616401 4.393597 42 H 7.039236 6.003030 8.269765 14.831891 6.964410 43 H 6.670855 5.986891 7.427307 14.625825 6.902116 44 H 3.257206 3.977301 4.061078 10.898564 4.124785 45 H 2.509432 4.196488 2.737837 9.140758 3.748454 46 H 5.573922 6.819372 2.963680 9.587277 6.547158 47 H 6.605474 7.829788 3.475019 10.541220 7.670731 48 H 6.033843 6.809995 4.161058 11.277623 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952257 2.506223 1.501652 2.481448 17 C 7.152568 4.730148 4.783376 3.914721 4.694304 18 C 6.595221 4.327882 4.230245 3.663203 4.348720 19 C 10.230353 8.882771 8.860130 8.893530 9.232952 20 C 7.284070 5.294501 5.230217 4.917837 5.467512 21 C 8.259709 6.318180 6.466214 6.131146 6.767431 22 C 9.124388 7.394780 7.527893 7.325640 7.875341 23 C 9.120629 7.595176 7.562614 7.517963 7.907174 24 C 8.244793 6.768537 6.539475 6.571777 6.834369 25 C 7.283720 5.577575 5.289795 5.211591 5.526844 26 C 3.187777 2.501882 1.520216 2.534915 3.003671 27 C 3.530553 3.554585 2.528351 3.632797 3.691468 28 C 4.168898 4.687581 3.803897 4.786316 4.704177 29 C 4.503639 5.044318 4.345678 5.136570 5.145630 30 C 4.233922 4.364593 3.844058 4.426540 4.674104 31 C 3.585339 3.091981 2.557176 3.118696 3.630329 32 H 3.128482 4.447562 5.156850 6.582599 7.538696 33 H 1.080761 2.852962 3.508401 4.808383 5.814936 34 H 4.295606 2.645910 1.921543 2.493251 3.074584 35 H 4.885642 2.750798 2.170793 1.093454 2.159325 36 H 8.073337 5.684210 5.842367 4.953421 5.699924 37 H 8.504911 6.461457 6.755467 6.299469 7.055878 38 H 9.958018 8.250094 8.488247 8.260478 8.862085 39 H 8.496052 7.238747 6.887872 7.048133 7.168469 40 H 6.745969 5.109834 4.582097 4.582228 4.738097 41 H 3.809764 3.794613 2.720034 3.876126 3.841092 42 H 5.328225 6.089083 5.429933 6.190919 6.118174 43 H 4.911557 5.047600 4.693959 5.099725 5.387775 44 H 2.743726 1.090947 2.192590 2.822933 4.235047 45 H 3.313023 1.091352 2.182443 2.746398 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715214 3.508134 2.174146 1.093167 48 H 5.768575 4.234728 2.813640 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466989 4.228034 0.000000 21 C 4.717320 3.033517 2.501027 3.717702 1.402621 22 C 5.972021 4.411234 3.772080 2.451634 2.423868 23 C 6.315176 5.207086 4.265267 1.429651 2.798386 24 C 5.530779 4.942128 3.759572 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719219 1.402340 26 C 3.850662 6.217950 5.720223 10.217206 6.712440 27 C 4.871202 7.219545 6.525793 10.442679 7.322249 28 C 6.131967 8.520190 7.885137 11.776859 8.707321 29 C 6.577225 8.976023 8.528786 12.829393 9.503759 30 C 5.863394 8.196856 7.934524 12.654996 9.048684 31 C 4.511672 6.824615 6.573915 11.416463 7.715004 32 H 6.717562 7.858976 6.955265 8.688591 7.011056 33 H 5.681826 7.573853 7.147674 11.153003 7.986331 34 H 2.438422 4.158144 3.134369 7.031792 3.726187 35 H 2.120691 4.269515 4.331202 9.784117 5.693831 36 H 3.492740 1.080918 2.214264 6.611138 2.940845 37 H 4.824674 2.748181 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679262 4.596059 2.151553 41 H 4.892628 7.118908 6.249187 9.674091 6.856977 42 H 7.645509 10.047784 9.609153 13.845686 10.576905 43 H 6.507029 8.756778 8.636389 13.551739 9.826345 44 H 3.372589 5.092158 4.961931 9.806325 6.069306 45 H 2.548819 3.861783 3.477726 8.049283 4.410260 46 H 2.756493 4.803655 4.175084 8.525111 5.056945 47 H 2.704897 4.535592 4.423417 9.433444 5.598569 48 H 3.435119 5.728405 5.400111 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411518 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411732 1.386694 0.000000 26 C 7.973711 9.007538 8.961582 7.862380 6.660564 27 C 8.639124 9.535581 9.288871 8.078753 7.007699 28 C 10.025487 10.920457 10.649298 9.419006 8.374434 29 C 10.786254 11.782316 11.638442 10.462439 9.334679 30 C 10.268262 11.367145 11.386868 10.303472 9.083367 31 C 8.911377 10.036434 10.117923 9.085122 7.830576 32 H 7.761417 8.185166 7.909325 7.165246 6.686217 33 H 8.994879 9.944507 9.993482 9.095128 8.052701 34 H 5.046308 5.933753 5.780070 4.672038 3.486336 35 H 6.797127 8.063770 8.385361 7.525355 6.151710 36 H 2.940128 4.261125 5.278182 5.287463 4.288018 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085248 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190138 8.970347 8.591794 7.330648 6.363154 42 H 11.865142 12.848918 12.675957 11.480418 10.375953 43 H 10.999971 12.151716 12.254731 11.216864 9.963320 44 H 7.014820 8.169431 8.490482 7.730042 6.501697 45 H 5.329015 6.429449 6.741465 6.042630 4.859331 46 H 6.421426 7.399880 7.262367 6.094694 4.867623 47 H 6.813357 7.961420 8.092905 7.109034 5.797965 48 H 7.821815 8.914310 8.894372 7.769375 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409416 1.387732 0.000000 29 C 2.826111 2.430954 1.388081 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396482 2.382984 2.727961 2.397223 1.386320 32 H 5.541921 5.454287 6.250316 7.045513 7.114154 33 H 3.003858 3.439696 3.809144 3.825683 3.427333 34 H 3.193489 3.610490 4.997586 5.877846 5.633201 35 H 2.759084 4.045831 5.007390 5.058869 4.098645 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274154 9.081161 10.453920 11.100045 10.457224 38 H 9.982893 10.554098 11.939665 12.772525 12.313094 39 H 8.090895 8.121514 9.406851 10.543303 10.526782 40 H 5.850903 6.085945 7.431133 8.438521 8.276102 41 H 2.146283 1.082971 2.150149 3.407603 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959730 4.887291 4.937924 4.012288 45 H 3.452595 4.467014 5.684713 6.104646 5.407509 46 H 3.330281 3.687994 4.792465 5.498565 5.264552 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666319 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413210 0.000000 33 H 2.985627 4.160224 0.000000 34 H 4.430155 4.904171 4.871776 0.000000 35 H 2.818477 7.099685 4.746418 3.496033 0.000000 36 H 7.823063 8.658692 8.503183 5.196760 5.216680 37 H 9.077256 8.223392 9.177899 5.574800 6.812899 38 H 10.968041 8.931104 10.784758 6.955769 8.937266 39 H 9.386375 7.220522 9.367293 4.969306 8.062796 40 H 7.080914 6.347697 7.469359 2.716947 5.603336 41 H 3.370826 5.078892 4.003749 3.170883 4.529639 42 H 3.392104 7.810187 4.588060 6.932723 6.068787 43 H 2.137154 7.923248 3.976922 6.554193 4.568838 44 H 2.783455 5.160957 2.709675 3.634153 2.581676 45 H 4.090477 4.596334 3.803751 2.544768 3.047874 46 H 4.263420 7.280271 6.127756 2.638595 3.063296 47 H 4.439475 8.510901 6.752207 3.891690 2.521596 48 H 3.086876 7.768240 5.615346 3.736391 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326251 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753768 4.299854 4.961625 2.480204 0.000000 41 H 8.194095 8.743693 10.009846 7.271413 5.399502 42 H 11.085379 12.184604 13.843435 11.519462 9.460396 43 H 9.704462 11.105256 13.066676 11.492375 9.196641 44 H 5.979337 7.016361 8.971303 8.255896 6.075109 45 H 4.761618 5.418989 7.242087 6.629244 4.570251 46 H 5.819873 6.867585 8.431885 6.314226 3.971981 47 H 5.435438 7.015254 8.902933 7.514344 5.115251 48 H 6.733479 8.114480 9.912031 8.024162 5.638472 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933774 4.492474 0.000000 45 H 4.541881 7.159917 6.058757 1.774487 0.000000 46 H 3.526081 6.463853 6.099977 4.760914 4.392313 47 H 4.919925 6.935398 6.024057 4.927445 4.838896 48 H 3.562829 5.198341 4.597863 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774133 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): 0.2334364 0.0738684 0.0661310 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 3135.3693640039 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149870698 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.92D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1149. Error on total polarization charges = 0.01160 SCF Done: E(RAPFD) = -1794.64993043 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.10843977D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.2280, EpsInf= 2.1319) Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1149. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 6 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 14 New state 9 was old state 10 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 134 NMult 132 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8589 1.0663 -1.4830 6.7918 0.6963 2 -0.4373 0.3106 -0.4511 0.4911 0.0552 3 -0.0297 -0.3104 0.8414 0.8052 0.0910 4 -0.0971 0.0839 -0.1320 0.0339 0.0040 5 -0.0091 -0.4307 0.6869 0.6575 0.0783 6 -0.1291 0.3391 -0.6799 0.5940 0.0739 7 0.2175 -0.2145 0.3501 0.2159 0.0271 8 0.2609 -0.1141 0.2841 0.1618 0.0208 9 0.2595 -0.1961 -0.0271 0.1065 0.0138 10 0.2321 -0.0486 -0.0852 0.0635 0.0083 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2861 -0.1637 0.2277 0.1605 0.6957 2 0.0739 -0.0522 0.0761 0.0140 0.0553 3 0.0057 0.0527 -0.1429 0.0232 0.0913 4 0.0171 -0.0149 0.0233 0.0011 0.0040 5 0.0025 0.0771 -0.1237 0.0212 0.0793 6 0.0246 -0.0637 0.1279 0.0210 0.0751 7 -0.0409 0.0402 -0.0658 0.0076 0.0270 8 -0.0503 0.0224 -0.0555 0.0061 0.0211 9 -0.0502 0.0383 0.0055 0.0040 0.0138 10 -0.0452 0.0105 0.0167 0.0024 0.0082 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.4171 4.5807 -3.4255 2 1.7020 1.1524 -0.9204 3 -2.7943 -0.6464 -0.2965 4 0.5234 0.3386 -0.1865 5 -2.9809 -0.8759 -0.3139 6 2.3830 -0.0257 -0.5871 7 -1.4695 -1.0746 0.3898 8 -1.3290 -0.6883 0.5435 9 -0.7176 -1.0817 0.3027 10 0.1156 -0.4831 0.7502 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0398 -4.0271 7.5594 3.2547 5.1288 0.0299 2 0.0756 -1.3458 2.2806 0.8068 1.3523 0.1721 3 -0.3290 1.5568 -3.5544 0.2919 -0.0761 -1.3365 4 0.0550 -0.3731 0.7497 0.1557 0.3422 0.0298 5 -0.7059 2.2999 -1.8233 0.4144 -0.0569 -1.1291 6 0.0017 -2.2788 1.6193 0.5665 0.0516 2.0391 7 -0.2223 0.8663 -2.5579 -0.1472 -1.0831 0.1930 8 -0.2872 0.5094 -0.8404 -0.6953 -0.8011 -0.6506 9 -0.2004 0.9832 -0.0013 -0.4988 -0.9064 0.8308 10 -0.1701 0.3199 0.5000 -0.6073 -0.4676 0.3506 <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 1 116.8643 86.3201 -110.8385 30.7819 89.64 2 3.7602 14.6113 -37.3576 -6.3287 90.97 3 -61.2913 126.4396 -96.6510 -10.5009 90.98 4 -1.3322 2.9303 -3.4078 -0.6033 91.22 5 -149.6800 157.7451 -151.7209 -47.8853 94.57 6 4.3428 -73.8479 12.8817 -18.8744 92.41 7 -29.3213 31.5736 -35.2003 -10.9827 93.10 8 20.0505 56.4238 1.4681 25.9808 80.16 9 -14.2196 -2.3820 2.7799 -4.6073 92.57 10 3.9871 2.7988 1.1168 2.6342 87.16 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 7121.2102 -3454.0160 -3592.3914 24.9343 2 526.3019 -253.1126 -293.5828 -6.7978 3 -58.7317 -141.8717 176.4418 -8.0539 4 35.9230 -20.0892 -17.4066 -0.5243 5 -19.2689 -266.7783 152.4799 -44.5224 6 217.5180 6.1580 -282.2896 -19.5379 7 226.0117 -162.9995 -96.5204 -11.1694 8 245.2158 -55.5589 -109.2072 26.8165 9 131.6923 -149.9901 5.7906 -4.1691 10 -18.9748 -16.6183 45.2262 3.2110 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5318 -0.1745 -0.3376 1.0440 0.6960 2 -0.0323 -0.0162 -0.0343 0.0829 0.0553 3 -0.0002 -0.0164 -0.1202 0.1368 0.0912 4 -0.0017 -0.0012 -0.0031 0.0060 0.0040 5 -0.0000 -0.0332 -0.0849 0.1182 0.0788 6 -0.0032 -0.0216 -0.0870 0.1118 0.0745 7 -0.0089 -0.0086 -0.0231 0.0406 0.0270 8 -0.0131 -0.0026 -0.0158 0.0314 0.0209 9 -0.0130 -0.0075 -0.0001 0.0207 0.0138 10 -0.0105 -0.0005 -0.0014 0.0124 0.0083 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1845 eV 296.29 nm f=0.6963 =0.000 113 -> 114 0.69899 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.49615324 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 4.5871 eV 270.29 nm f=0.0552 =0.000 111 -> 114 0.13492 112 -> 114 0.67950 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6139 eV 268.72 nm f=0.0910 =0.000 109 -> 114 0.37107 113 -> 115 0.53191 113 -> 116 0.14508 113 -> 117 -0.17823 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7934 eV 258.66 nm f=0.0040 =0.000 111 -> 114 0.69110 112 -> 114 -0.13779 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8584 eV 255.20 nm f=0.0783 =0.000 109 -> 114 -0.38840 113 -> 115 0.42999 113 -> 116 -0.13696 113 -> 117 0.32029 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0785 eV 244.13 nm f=0.0739 =0.000 110 -> 114 -0.16185 110 -> 118 -0.19726 112 -> 115 0.43067 112 -> 116 -0.39698 113 -> 116 0.18226 113 -> 117 0.11647 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1293 eV 241.72 nm f=0.0271 =0.000 106 -> 114 -0.16565 110 -> 114 0.63096 112 -> 116 -0.16522 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2477 eV 236.26 nm f=0.0208 =0.000 106 -> 114 0.15826 110 -> 114 0.19406 111 -> 115 0.16407 112 -> 115 0.43856 112 -> 116 0.26506 112 -> 117 0.14351 113 -> 116 -0.20988 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2735 eV 235.11 nm f=0.0138 =0.000 104 -> 114 -0.21391 105 -> 114 0.31136 106 -> 114 0.34470 107 -> 114 -0.24010 109 -> 114 -0.14800 112 -> 115 -0.20508 113 -> 116 0.18296 113 -> 117 -0.12316 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3496 eV 231.76 nm f=0.0083 =0.000 111 -> 115 0.29189 111 -> 116 -0.17411 112 -> 116 0.18370 113 -> 116 0.49635 113 -> 117 0.18649 113 -> 119 0.14468 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00630 -24.76422 -24.75228 -19.17721 -14.44590 Alpha occ. eigenvalues -- -14.38289 -14.37884 -14.36030 -14.34753 -10.30526 Alpha occ. eigenvalues -- -10.30049 -10.29651 -10.29560 -10.26745 -10.26565 Alpha occ. eigenvalues -- -10.25892 -10.25634 -10.25557 -10.24949 -10.24734 Alpha occ. eigenvalues -- -10.24395 -10.24304 -10.24172 -10.23684 -10.23571 Alpha occ. eigenvalues -- -10.23159 -10.23121 -10.22894 -10.22754 -10.22427 Alpha occ. eigenvalues -- -10.20213 -8.03950 -5.98527 -5.98166 -5.97919 Alpha occ. eigenvalues -- -1.27307 -1.26379 -1.11206 -1.07150 -1.01954 Alpha occ. eigenvalues -- -0.93933 -0.93366 -0.91100 -0.91028 -0.87248 Alpha occ. eigenvalues -- -0.85690 -0.84562 -0.83054 -0.80745 -0.79597 Alpha occ. eigenvalues -- -0.78718 -0.76772 -0.76086 -0.70158 -0.68919 Alpha occ. eigenvalues -- -0.67402 -0.66288 -0.65529 -0.64762 -0.63391 Alpha occ. eigenvalues -- -0.62017 -0.61682 -0.58966 -0.58628 -0.57372 Alpha occ. eigenvalues -- -0.56537 -0.56150 -0.54898 -0.54188 -0.52559 Alpha occ. eigenvalues -- -0.51521 -0.50978 -0.50440 -0.49628 -0.49388 Alpha occ. eigenvalues -- -0.48474 -0.48320 -0.47196 -0.46825 -0.46660 Alpha occ. eigenvalues -- -0.45910 -0.45741 -0.45301 -0.45097 -0.44681 Alpha occ. eigenvalues -- -0.43467 -0.43121 -0.42601 -0.42114 -0.41164 Alpha occ. eigenvalues -- -0.40627 -0.40133 -0.39904 -0.39128 -0.38736 Alpha occ. eigenvalues -- -0.38323 -0.38273 -0.37361 -0.37035 -0.36469 Alpha occ. eigenvalues -- -0.35385 -0.34934 -0.32523 -0.32159 -0.31012 Alpha occ. eigenvalues -- -0.30794 -0.30603 -0.29784 -0.29431 -0.28737 Alpha occ. eigenvalues -- -0.27537 -0.26639 -0.25471 Alpha virt. eigenvalues -- -0.08193 -0.05338 -0.04092 -0.03520 -0.02254 Alpha virt. eigenvalues -- -0.01562 -0.00891 -0.00240 0.00421 0.00804 Alpha virt. eigenvalues -- 0.00914 0.01107 0.01654 0.01985 0.02085 Alpha virt. eigenvalues -- 0.02558 0.02910 0.03020 0.03171 0.03308 Alpha virt. eigenvalues -- 0.03758 0.03993 0.04734 0.04770 0.05120 Alpha virt. eigenvalues -- 0.05466 0.05740 0.05944 0.06212 0.06596 Alpha virt. eigenvalues -- 0.06978 0.07279 0.07705 0.07837 0.08146 Alpha virt. eigenvalues -- 0.08279 0.08668 0.08766 0.09024 0.09198 Alpha virt. eigenvalues -- 0.09392 0.09686 0.10196 0.10369 0.10428 Alpha virt. eigenvalues -- 0.10611 0.10868 0.11031 0.11314 0.11435 Alpha virt. eigenvalues -- 0.11717 0.12026 0.12220 0.12530 0.12735 Alpha virt. eigenvalues -- 0.12835 0.12999 0.13050 0.13084 0.13280 Alpha virt. eigenvalues -- 0.13499 0.13625 0.13762 0.13914 0.14170 Alpha virt. eigenvalues -- 0.14437 0.14581 0.14713 0.15030 0.15283 Alpha virt. eigenvalues -- 0.15411 0.15631 0.15859 0.16039 0.16244 Alpha virt. eigenvalues -- 0.16359 0.16528 0.16962 0.16991 0.17307 Alpha virt. eigenvalues -- 0.17478 0.17774 0.17922 0.18222 0.18401 Alpha virt. eigenvalues -- 0.18662 0.19028 0.19119 0.19310 0.19381 Alpha virt. eigenvalues -- 0.19617 0.19888 0.20093 0.20705 0.20992 Alpha virt. eigenvalues -- 0.21119 0.21191 0.21419 0.21476 0.21664 Alpha virt. eigenvalues -- 0.22123 0.22209 0.22520 0.22776 0.23077 Alpha virt. eigenvalues -- 0.23474 0.23566 0.23728 0.23989 0.24180 Alpha virt. eigenvalues -- 0.24626 0.24893 0.24951 0.25255 0.25413 Alpha virt. eigenvalues -- 0.25607 0.25748 0.25861 0.26197 0.26465 Alpha virt. eigenvalues -- 0.26655 0.26918 0.27002 0.27176 0.27239 Alpha virt. eigenvalues -- 0.27345 0.27667 0.27871 0.27948 0.28243 Alpha virt. eigenvalues -- 0.28467 0.28634 0.28678 0.28868 0.29241 Alpha virt. eigenvalues -- 0.29442 0.29768 0.29903 0.30124 0.30301 Alpha virt. eigenvalues -- 0.30615 0.30755 0.30858 0.31187 0.31463 Alpha virt. eigenvalues -- 0.31573 0.31869 0.32096 0.32556 0.32766 Alpha virt. eigenvalues -- 0.33124 0.33561 0.33849 0.34004 0.34090 Alpha virt. eigenvalues -- 0.34530 0.34669 0.34989 0.35459 0.35510 Alpha virt. eigenvalues -- 0.36098 0.36198 0.36423 0.36957 0.37057 Alpha virt. eigenvalues -- 0.37518 0.37915 0.38008 0.38404 0.38792 Alpha virt. eigenvalues -- 0.38898 0.39084 0.39630 0.39935 0.40237 Alpha virt. eigenvalues -- 0.40567 0.41033 0.41275 0.41439 0.41798 Alpha virt. eigenvalues -- 0.41862 0.42070 0.42444 0.42801 0.43112 Alpha virt. eigenvalues -- 0.43545 0.43877 0.44013 0.44580 0.45108 Alpha virt. eigenvalues -- 0.45375 0.45459 0.45791 0.46044 0.46441 Alpha virt. eigenvalues -- 0.46666 0.47185 0.47257 0.47566 0.48034 Alpha virt. eigenvalues -- 0.48276 0.48553 0.48856 0.49529 0.49560 Alpha virt. eigenvalues -- 0.49813 0.50057 0.50250 0.51078 0.51157 Alpha virt. eigenvalues -- 0.51389 0.51879 0.52179 0.52515 0.52984 Alpha virt. eigenvalues -- 0.53267 0.53596 0.53869 0.54482 0.54882 Alpha virt. eigenvalues -- 0.55219 0.55275 0.55994 0.56245 0.56357 Alpha virt. eigenvalues -- 0.56801 0.56876 0.57712 0.58228 0.58355 Alpha virt. eigenvalues -- 0.58922 0.59108 0.59388 0.59631 0.60117 Alpha virt. eigenvalues -- 0.60316 0.60388 0.60882 0.61398 0.61803 Alpha virt. eigenvalues -- 0.62046 0.62252 0.62466 0.63290 0.63632 Alpha virt. eigenvalues -- 0.63772 0.64200 0.64510 0.64895 0.65040 Alpha virt. eigenvalues -- 0.65423 0.65788 0.65956 0.66371 0.66631 Alpha virt. eigenvalues -- 0.67117 0.67318 0.67521 0.67802 0.68209 Alpha virt. eigenvalues -- 0.68519 0.68794 0.69142 0.69346 0.69621 Alpha virt. eigenvalues -- 0.70174 0.70724 0.70908 0.71051 0.71717 Alpha virt. eigenvalues -- 0.72379 0.72616 0.72761 0.73094 0.73631 Alpha virt. eigenvalues -- 0.73854 0.74194 0.74311 0.74484 0.74789 Alpha virt. eigenvalues -- 0.74907 0.75537 0.75860 0.76516 0.76591 Alpha virt. eigenvalues -- 0.76794 0.76934 0.77324 0.77850 0.78014 Alpha virt. eigenvalues -- 0.78270 0.78676 0.78862 0.79352 0.79678 Alpha virt. eigenvalues -- 0.80112 0.80297 0.80735 0.81275 0.81564 Alpha virt. eigenvalues -- 0.81683 0.82149 0.82211 0.82509 0.82809 Alpha virt. eigenvalues -- 0.82944 0.83826 0.84050 0.84133 0.84364 Alpha virt. eigenvalues -- 0.85142 0.85282 0.85931 0.86241 0.86766 Alpha virt. eigenvalues -- 0.87039 0.87688 0.88018 0.88508 0.88642 Alpha virt. eigenvalues -- 0.88723 0.89156 0.89490 0.89627 0.89868 Alpha virt. eigenvalues -- 0.90263 0.90390 0.90712 0.90959 0.91406 Alpha virt. eigenvalues -- 0.91589 0.91668 0.92212 0.92761 0.93100 Alpha virt. eigenvalues -- 0.93357 0.93546 0.94196 0.94683 0.94982 Alpha virt. eigenvalues -- 0.95137 0.95527 0.95792 0.96056 0.96455 Alpha virt. eigenvalues -- 0.96802 0.97297 0.97721 0.97787 0.98023 Alpha virt. eigenvalues -- 0.98658 0.98961 0.99543 0.99809 0.99917 Alpha virt. eigenvalues -- 1.00247 1.00633 1.01246 1.01644 1.02136 Alpha virt. eigenvalues -- 1.02647 1.03116 1.03611 1.04010 1.04370 Alpha virt. eigenvalues -- 1.05091 1.05373 1.05655 1.05695 1.06077 Alpha virt. eigenvalues -- 1.06525 1.07405 1.07679 1.07925 1.08342 Alpha virt. eigenvalues -- 1.08961 1.10139 1.10248 1.10498 1.10842 Alpha virt. eigenvalues -- 1.11240 1.11693 1.12071 1.12647 1.13035 Alpha virt. eigenvalues -- 1.13624 1.14577 1.15357 1.15642 1.16175 Alpha virt. eigenvalues -- 1.16650 1.16856 1.17483 1.17961 1.18688 Alpha virt. eigenvalues -- 1.18826 1.19183 1.19968 1.20404 1.20753 Alpha virt. eigenvalues -- 1.21215 1.21550 1.22327 1.22817 1.22878 Alpha virt. eigenvalues -- 1.23693 1.24340 1.24899 1.25314 1.25655 Alpha virt. eigenvalues -- 1.26315 1.27064 1.27463 1.27857 1.28330 Alpha virt. eigenvalues -- 1.29670 1.29794 1.30514 1.30933 1.30943 Alpha virt. eigenvalues -- 1.32409 1.32769 1.33759 1.34032 1.34722 Alpha virt. eigenvalues -- 1.35179 1.35442 1.35757 1.36364 1.36809 Alpha virt. eigenvalues -- 1.37266 1.38941 1.39423 1.39569 1.39999 Alpha virt. eigenvalues -- 1.40663 1.41532 1.41617 1.42367 1.42852 Alpha virt. eigenvalues -- 1.43502 1.43767 1.44210 1.44429 1.44744 Alpha virt. eigenvalues -- 1.45809 1.45911 1.46956 1.47123 1.47363 Alpha virt. eigenvalues -- 1.48050 1.48520 1.49298 1.49788 1.50231 Alpha virt. eigenvalues -- 1.50716 1.51665 1.52402 1.52533 1.52721 Alpha virt. eigenvalues -- 1.53317 1.53689 1.54614 1.56347 1.56530 Alpha virt. eigenvalues -- 1.57515 1.58040 1.58174 1.58336 1.60029 Alpha virt. eigenvalues -- 1.60662 1.60763 1.61898 1.63146 1.64100 Alpha virt. eigenvalues -- 1.64906 1.65612 1.66662 1.67221 1.67500 Alpha virt. eigenvalues -- 1.68497 1.69162 1.69650 1.71271 1.71697 Alpha virt. eigenvalues -- 1.72071 1.72759 1.73417 1.73845 1.74327 Alpha virt. eigenvalues -- 1.75876 1.76920 1.77824 1.78335 1.79251 Alpha virt. eigenvalues -- 1.79673 1.80206 1.81117 1.81757 1.82275 Alpha virt. eigenvalues -- 1.83490 1.84467 1.85073 1.86463 1.86764 Alpha virt. eigenvalues -- 1.87754 1.88037 1.88980 1.89293 1.90191 Alpha virt. eigenvalues -- 1.90658 1.91244 1.92934 1.94078 1.95959 Alpha virt. eigenvalues -- 1.96593 1.96901 1.99225 2.00033 2.00284 Alpha virt. eigenvalues -- 2.00501 2.01671 2.02445 2.02987 2.04309 Alpha virt. eigenvalues -- 2.04737 2.05562 2.06312 2.06748 2.07542 Alpha virt. eigenvalues -- 2.08620 2.09393 2.10174 2.10511 2.11012 Alpha virt. eigenvalues -- 2.11795 2.13471 2.14855 2.16016 2.16946 Alpha virt. eigenvalues -- 2.16964 2.17912 2.19018 2.19645 2.20150 Alpha virt. eigenvalues -- 2.22360 2.23268 2.25397 2.25680 2.27175 Alpha virt. eigenvalues -- 2.27664 2.29501 2.30464 2.30993 2.31663 Alpha virt. eigenvalues -- 2.33319 2.34478 2.35856 2.36685 2.37355 Alpha virt. eigenvalues -- 2.38090 2.39096 2.40004 2.41703 2.41816 Alpha virt. eigenvalues -- 2.42841 2.45135 2.45439 2.46513 2.47974 Alpha virt. eigenvalues -- 2.48362 2.50196 2.50677 2.51670 2.53034 Alpha virt. eigenvalues -- 2.53979 2.54226 2.54840 2.55789 2.56298 Alpha virt. eigenvalues -- 2.57695 2.59307 2.60663 2.61466 2.62144 Alpha virt. eigenvalues -- 2.64921 2.65131 2.66845 2.67866 2.68223 Alpha virt. eigenvalues -- 2.69662 2.70198 2.71375 2.74649 2.75454 Alpha virt. eigenvalues -- 2.77209 2.79325 2.79752 2.83340 2.83812 Alpha virt. eigenvalues -- 2.84634 2.85738 2.89015 2.89596 2.89780 Alpha virt. eigenvalues -- 2.90165 2.90542 2.91692 2.92007 2.92995 Alpha virt. eigenvalues -- 2.93485 2.94336 2.95386 2.96103 2.96691 Alpha virt. eigenvalues -- 2.97083 2.97546 2.98741 2.98983 3.00172 Alpha virt. eigenvalues -- 3.02607 3.03984 3.04536 3.04875 3.05592 Alpha virt. eigenvalues -- 3.07809 3.08379 3.09528 3.10868 3.11730 Alpha virt. eigenvalues -- 3.12004 3.14075 3.14582 3.14626 3.15609 Alpha virt. eigenvalues -- 3.15892 3.16642 3.18028 3.19140 3.19344 Alpha virt. eigenvalues -- 3.19770 3.20840 3.22394 3.23425 3.23930 Alpha virt. eigenvalues -- 3.24998 3.26423 3.27343 3.27720 3.28925 Alpha virt. eigenvalues -- 3.30049 3.30276 3.30857 3.31836 3.32372 Alpha virt. eigenvalues -- 3.34181 3.34553 3.34985 3.35456 3.36648 Alpha virt. eigenvalues -- 3.36901 3.37500 3.37749 3.39192 3.40464 Alpha virt. eigenvalues -- 3.40609 3.41419 3.41656 3.41807 3.42102 Alpha virt. eigenvalues -- 3.43188 3.43497 3.44784 3.44851 3.45427 Alpha virt. eigenvalues -- 3.46131 3.46585 3.47179 3.47665 3.48297 Alpha virt. eigenvalues -- 3.49004 3.49178 3.49783 3.50447 3.50752 Alpha virt. eigenvalues -- 3.51502 3.52954 3.53476 3.53771 3.54774 Alpha virt. eigenvalues -- 3.55394 3.56072 3.56341 3.57109 3.58225 Alpha virt. eigenvalues -- 3.58739 3.59108 3.59572 3.60113 3.60761 Alpha virt. eigenvalues -- 3.60921 3.61221 3.61871 3.62509 3.62974 Alpha virt. eigenvalues -- 3.64054 3.64171 3.64721 3.65110 3.66209 Alpha virt. eigenvalues -- 3.66304 3.67035 3.67459 3.68640 3.68968 Alpha virt. eigenvalues -- 3.69512 3.70082 3.70631 3.70940 3.71668 Alpha virt. eigenvalues -- 3.72565 3.72978 3.73136 3.73722 3.74644 Alpha virt. eigenvalues -- 3.74972 3.76362 3.77629 3.78422 3.78786 Alpha virt. eigenvalues -- 3.78984 3.79283 3.80040 3.81242 3.82201 Alpha virt. eigenvalues -- 3.82519 3.83750 3.84846 3.85799 3.86245 Alpha virt. eigenvalues -- 3.86925 3.88213 3.88793 3.89179 3.89332 Alpha virt. eigenvalues -- 3.90843 3.91062 3.92396 3.93227 3.93752 Alpha virt. eigenvalues -- 3.94513 3.96238 3.97748 3.99555 3.99923 Alpha virt. eigenvalues -- 4.01872 4.02532 4.03518 4.04103 4.04955 Alpha virt. eigenvalues -- 4.05914 4.06987 4.07834 4.08097 4.08993 Alpha virt. eigenvalues -- 4.09286 4.09636 4.10703 4.12443 4.13292 Alpha virt. eigenvalues -- 4.13973 4.14704 4.16815 4.17452 4.18373 Alpha virt. eigenvalues -- 4.19571 4.20908 4.21550 4.23311 4.24880 Alpha virt. eigenvalues -- 4.26709 4.26839 4.31955 4.33415 4.34927 Alpha virt. eigenvalues -- 4.37436 4.41525 4.43655 4.45110 4.52103 Alpha virt. eigenvalues -- 4.52647 4.53678 4.55694 4.58042 4.60519 Alpha virt. eigenvalues -- 4.67571 4.69243 4.70410 4.78053 4.81336 Alpha virt. eigenvalues -- 4.82863 4.82875 4.83126 4.85771 4.88218 Alpha virt. eigenvalues -- 4.91001 4.98270 5.00958 5.04199 5.04507 Alpha virt. eigenvalues -- 5.07805 5.09244 5.09993 5.12129 5.13166 Alpha virt. eigenvalues -- 5.13304 5.15499 5.17123 5.19397 5.20257 Alpha virt. eigenvalues -- 5.23135 5.24180 5.28778 5.29720 5.30466 Alpha virt. eigenvalues -- 5.34862 5.38003 5.39783 5.43643 5.49468 Alpha virt. eigenvalues -- 5.54341 5.57291 5.63640 5.65180 5.73032 Alpha virt. eigenvalues -- 5.76729 5.82205 5.97011 6.00064 6.39518 Alpha virt. eigenvalues -- 6.46388 6.54175 6.65458 6.81456 6.87014 Alpha virt. eigenvalues -- 7.02299 7.15867 7.19494 7.30825 7.54559 Alpha virt. eigenvalues -- 8.19522 8.27319 8.28235 8.28913 8.31341 Alpha virt. eigenvalues -- 8.32444 8.36952 8.37258 8.38933 8.40116 Alpha virt. eigenvalues -- 8.41936 8.43298 8.43870 8.44932 8.45691 Alpha virt. eigenvalues -- 8.48174 8.50555 8.51633 8.51973 8.52958 Alpha virt. eigenvalues -- 8.53561 8.54320 8.55273 8.56751 8.57641 Alpha virt. eigenvalues -- 8.58520 8.59874 8.60996 8.62149 8.64148 Alpha virt. eigenvalues -- 8.67751 8.68533 8.68940 8.70881 8.71785 Alpha virt. eigenvalues -- 8.72910 8.73032 8.76354 8.77384 8.78068 Alpha virt. eigenvalues -- 8.79226 8.80576 8.81660 8.83880 8.85816 Alpha virt. eigenvalues -- 8.86562 8.88852 8.89885 8.92708 8.93179 Alpha virt. eigenvalues -- 8.97464 9.00064 9.10159 9.17009 9.20973 Alpha virt. eigenvalues -- 9.23673 9.27255 9.30309 9.52773 9.60533 Alpha virt. eigenvalues -- 9.78075 9.82538 17.40374 17.79403 17.91147 Alpha virt. eigenvalues -- 23.77953 23.81631 23.94042 23.99281 24.06012 Alpha virt. eigenvalues -- 24.07799 24.09514 24.10914 24.11584 24.13348 Alpha virt. eigenvalues -- 24.14187 24.15237 24.16189 24.18601 24.21486 Alpha virt. eigenvalues -- 24.23703 24.25898 24.26775 24.27602 24.32466 Alpha virt. eigenvalues -- 24.32898 24.36556 35.70640 35.72172 35.82197 Alpha virt. eigenvalues -- 35.83176 35.95688 50.28053 66.97527 67.01091 Alpha virt. eigenvalues -- 189.54411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.382127 -0.007195 0.000008 0.015862 -0.016441 -0.006281 2 F -0.007195 9.254178 0.000182 -0.004121 -0.001331 -0.001663 3 F 0.000008 0.000182 9.314415 0.003013 0.000805 0.000153 4 O 0.015862 -0.004121 0.003013 8.496930 0.055500 -0.026630 5 N -0.016441 -0.001331 0.000805 0.055500 6.869879 -0.339270 6 N -0.006281 -0.001663 0.000153 -0.026630 -0.339270 7.526054 7 N 0.000265 -0.000366 0.001368 -0.004941 0.089975 -0.030189 8 N -0.249192 0.000178 -0.000030 0.033097 -0.013665 0.008406 9 N 0.000064 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.007874 -0.002556 0.001522 0.018461 0.029985 0.233592 11 C -0.014370 -0.007707 -0.016728 -0.033221 0.161332 -0.125555 12 C 0.236762 -0.068961 -0.001136 0.013684 -0.446822 -0.171577 13 C 0.136396 -0.098140 -0.040516 0.060718 -0.159552 0.032965 14 C 0.297846 -0.029697 0.003811 -0.079826 -0.015749 -0.026490 15 C -0.165666 -0.029001 -0.003105 0.112727 -0.008044 -0.000050 16 C -1.880724 0.026245 0.000177 0.026842 0.004638 -0.002138 17 C -3.718210 -0.002290 -0.000003 -0.066221 0.001034 0.022061 18 C 3.109613 0.005557 0.000015 -0.029701 0.008375 -0.011424 19 C -0.018446 -0.000000 -0.000000 -0.000504 -0.000259 0.000223 20 C 0.321196 -0.000030 -0.000002 0.008514 0.001188 -0.000270 21 C -0.259596 -0.000025 -0.000000 0.000559 -0.000592 0.002137 22 C -0.037830 -0.000003 -0.000000 0.003201 -0.000493 0.000278 23 C -0.044286 -0.000002 0.000000 0.000707 -0.000840 0.000431 24 C -0.066043 -0.000002 0.000002 -0.006017 0.001697 -0.001796 25 C 0.361355 0.000093 -0.000003 0.031685 -0.000356 -0.009265 26 C -0.039392 0.054082 -0.072275 -0.088562 0.034135 0.120408 27 C 0.057048 0.013327 -0.024311 -0.039220 0.212435 0.058663 28 C 0.023636 -0.005419 0.304841 0.083637 0.095784 -0.008604 29 C -0.007080 0.084832 -0.187318 0.029779 0.028813 0.014888 30 C -0.024789 -0.012675 0.035950 -0.015015 0.035827 -0.017777 31 C -0.110436 0.141865 0.018758 -0.063739 0.095637 -0.007637 32 H 0.000573 -0.000052 -0.000038 0.001479 0.022097 -0.053218 33 H -0.000658 0.003843 -0.002265 -0.001827 -0.074516 0.011201 34 H -0.003269 -0.001995 0.000471 -0.000354 -0.098914 0.140108 35 H -0.178693 0.016236 0.000171 -0.012244 -0.001951 -0.006159 36 H -0.201180 -0.000042 -0.000000 0.000028 -0.000930 0.000581 37 H 0.012976 0.000003 0.000000 -0.000399 0.000300 -0.000123 38 H 0.000732 -0.000000 -0.000000 0.000046 0.000007 0.000005 39 H 0.000070 0.000000 -0.000000 -0.000384 -0.000144 0.000490 40 H 0.004420 0.000058 -0.000010 0.003332 0.004899 -0.010193 41 H 0.000141 -0.001276 -0.026130 -0.006062 0.015151 -0.017417 42 H 0.000034 -0.001496 -0.014725 -0.000610 -0.000072 -0.000213 43 H 0.001126 -0.025435 -0.001492 0.000173 -0.001424 0.000271 44 H -0.002895 0.004265 -0.000109 0.006787 0.019775 -0.016947 45 H -0.114040 -0.003172 0.000033 0.000623 -0.084574 0.048005 46 H -0.006413 -0.001913 0.000608 -0.015499 -0.003326 0.002674 47 H -0.007692 0.000514 -0.000178 -0.001043 -0.000633 0.000609 48 H -0.000274 0.003847 -0.001175 0.007061 0.002223 -0.002527 7 8 9 10 11 12 1 S 0.000265 -0.249192 0.000064 0.007874 -0.014370 0.236762 2 F -0.000366 0.000178 0.000000 -0.002556 -0.007707 -0.068961 3 F 0.001368 -0.000030 0.000000 0.001522 -0.016728 -0.001136 4 O -0.004941 0.033097 0.000000 0.018461 -0.033221 0.013684 5 N 0.089975 -0.013665 0.000000 0.029985 0.161332 -0.446822 6 N -0.030189 0.008406 0.000000 0.233592 -0.125555 -0.171577 7 N 6.980634 -0.000540 0.000000 0.284201 0.047078 0.074359 8 N -0.000540 7.140496 0.000039 0.001562 0.005103 0.221823 9 N 0.000000 0.000039 7.025070 0.000000 -0.000000 -0.000004 10 C 0.284201 0.001562 0.000000 5.115122 -0.356035 -0.045948 11 C 0.047078 0.005103 -0.000000 -0.356035 6.742650 -1.448277 12 C 0.074359 0.221823 -0.000004 -0.045948 -1.448277 15.149469 13 C 0.005934 -0.011814 -0.000007 -0.049082 0.446146 -3.239243 14 C 0.009098 -0.322709 0.000029 -0.036175 -0.059494 0.929744 15 C 0.000710 0.146319 -0.000000 0.001252 -0.014929 -0.218976 16 C 0.004127 0.422358 -0.000187 -0.021034 0.022526 0.219227 17 C -0.000637 0.152233 -0.000241 -0.006567 0.008927 -0.061077 18 C 0.001314 -0.335238 -0.004887 0.002929 -0.017808 -0.187461 19 C -0.000005 -0.001854 -0.470576 -0.000271 0.000097 0.001554 20 C 0.000179 -0.232753 0.034429 -0.000270 -0.000679 -0.000439 21 C -0.000080 -0.098644 0.003755 -0.000795 0.000112 -0.002145 22 C -0.000016 -0.029953 -0.054361 -0.000075 0.000255 0.005922 23 C 0.000006 0.020508 0.784455 -0.000164 -0.000227 0.008005 24 C -0.000041 0.047547 -0.031605 -0.001425 0.002173 -0.002297 25 C -0.000094 0.115878 0.006190 0.003746 -0.000085 0.036873 26 C -0.016986 0.036161 -0.000003 0.030486 0.354042 -2.439350 27 C 0.002404 -0.038093 0.000001 0.055331 -0.044284 -1.598388 28 C 0.021778 -0.006199 0.000000 0.033766 -0.229454 0.283106 29 C -0.013417 0.001046 -0.000000 -0.003947 0.085228 -0.275260 30 C 0.009884 -0.008933 0.000000 0.007308 -0.065123 -0.521752 31 C -0.000588 0.002419 -0.000000 0.006304 -0.027234 -0.782766 32 H -0.024790 0.000263 0.000000 0.415497 -0.035910 0.066774 33 H -0.020820 0.000374 0.000000 -0.035006 0.401780 0.112697 34 H 0.001014 -0.013524 -0.000034 -0.003635 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0.000514 0.003847 3 F -0.001492 -0.000109 0.000033 0.000608 -0.000178 -0.001175 4 O 0.000173 0.006787 0.000623 -0.015499 -0.001043 0.007061 5 N -0.001424 0.019775 -0.084574 -0.003326 -0.000633 0.002223 6 N 0.000271 -0.016947 0.048005 0.002674 0.000609 -0.002527 7 N 0.000249 -0.008165 0.006308 0.000066 0.000055 0.000164 8 N -0.000206 0.019854 -0.046257 -0.017199 0.011159 0.009393 9 N -0.000000 -0.000000 -0.000007 0.000001 0.000000 -0.000000 10 C -0.000040 -0.000044 -0.034529 -0.001523 0.000236 0.001248 11 C 0.000149 0.057204 0.019821 0.005730 -0.001084 -0.010225 12 C 0.002196 0.496667 0.117598 -0.033652 -0.032584 0.028948 13 C 0.004236 -0.203725 -0.025944 -0.014130 -0.028682 -0.000201 14 C -0.002486 0.036878 0.083386 -0.004010 -0.094008 -0.146675 15 C 0.003661 0.003956 -0.080416 0.317005 0.543617 0.511047 16 C -0.002839 0.002766 0.235689 0.042590 0.014298 -0.097040 17 C -0.000064 -0.003806 0.078811 -0.002139 0.016841 -0.009752 18 C -0.000508 -0.000336 -0.092051 -0.025608 -0.040268 0.005695 19 C 0.000000 0.000096 0.001816 0.000104 -0.000023 -0.000008 20 C -0.000024 -0.001624 0.006907 -0.002442 -0.004306 0.003294 21 C -0.000016 -0.000483 0.002396 0.002573 -0.002218 0.000205 22 C -0.000001 -0.000092 -0.001979 0.000809 -0.000297 0.000084 23 C 0.000001 0.000050 0.005374 0.001224 -0.000211 -0.000146 24 C 0.000007 0.000811 0.005494 -0.000385 0.002209 -0.001714 25 C 0.000026 0.000945 -0.019080 0.006377 0.002462 -0.002680 26 C -0.004276 -0.038186 -0.060288 0.064214 0.018761 -0.015298 27 C 0.013818 -0.023749 0.020295 0.016046 -0.002759 0.032950 28 C -0.009408 -0.006979 0.005810 -0.010770 -0.008520 -0.003857 29 C -0.101716 0.008894 0.000189 -0.003277 0.002923 0.014253 30 C 0.396517 0.037512 -0.017596 0.002336 0.005440 0.024160 31 C -0.024861 0.011651 -0.035609 -0.000649 0.015665 0.060708 32 H -0.000044 0.002278 -0.006323 -0.000125 0.000008 0.000042 33 H -0.000280 -0.020799 0.019274 0.000253 -0.000334 -0.000580 34 H 0.000104 -0.007531 0.036587 0.014355 0.001744 -0.007361 35 H -0.006667 -0.025462 0.033119 0.007271 -0.033830 -0.016716 36 H -0.000002 -0.000854 -0.001445 -0.000580 0.001312 -0.000414 37 H 0.000000 0.000233 0.000624 0.000416 -0.000369 0.000005 38 H 0.000000 -0.000008 -0.000204 -0.000048 0.000032 0.000000 39 H -0.000000 0.000000 0.000003 0.000325 -0.000042 -0.000028 40 H 0.000005 0.000882 -0.005718 -0.009335 0.002132 0.001431 41 H 0.001254 0.000668 -0.006882 -0.001766 -0.000296 -0.000838 42 H 0.000338 -0.000046 -0.000317 -0.000086 0.000064 -0.000757 43 H 0.693365 -0.003036 0.000631 0.000315 0.000248 -0.001780 44 H -0.003036 0.754059 -0.119915 -0.003812 0.001463 0.003763 45 H 0.000631 -0.119915 0.882320 0.009785 -0.004677 -0.007228 46 H 0.000315 -0.003812 0.009785 0.678778 -0.026384 -0.053987 47 H 0.000248 0.001463 -0.004677 -0.026384 0.622868 -0.008584 48 H -0.001780 0.003763 -0.007228 -0.053987 -0.008584 0.653124 Mulliken charges: 1 1 S -0.789032 2 F -0.302740 3 F -0.294753 4 O -0.518305 5 N 0.478407 6 N -0.330789 7 N -0.420450 8 N -0.009035 9 N -0.281878 10 C 0.352681 11 C 0.182423 12 C -0.518563 13 C -0.046353 14 C -0.082145 15 C -0.431364 16 C 1.195244 17 C 0.659893 18 C -0.313521 19 C -0.825121 20 C 0.811216 21 C -0.202783 22 C -0.342980 23 C 1.190439 24 C -0.509519 25 C 0.032515 26 C 0.534350 27 C -0.316249 28 C -0.089264 29 C 0.177897 30 C -0.338510 31 C 0.207475 32 H -0.014501 33 H 0.013889 34 H 0.545205 35 H 0.077685 36 H 0.007516 37 H 0.004844 38 H 0.046069 39 H 0.062066 40 H -0.041820 41 H 0.014800 42 H 0.066879 43 H 0.067916 44 H 0.017147 45 H 0.147355 46 H 0.065205 47 H 0.034361 48 H 0.026199 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.789032 2 F -0.302740 3 F -0.294753 4 O 0.026899 5 N 0.478407 6 N -0.330789 7 N -0.420450 8 N -0.009035 9 N -0.281878 10 C 0.338180 11 C 0.196312 12 C -0.354061 13 C -0.046353 14 C -0.004461 15 C -0.305599 16 C 1.195244 17 C 0.667408 18 C -0.313521 19 C -0.825121 20 C 0.811216 21 C -0.197939 22 C -0.296911 23 C 1.190439 24 C -0.447453 25 C -0.009305 26 C 0.534350 27 C -0.301449 28 C -0.089264 29 C 0.244776 30 C -0.270594 31 C 0.207475 Electronic spatial extent (au): = 99731.4815 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3122 Y= 0.6243 Z= -2.8182 Tot= 10.7086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.4988 YY= -195.9979 ZZ= -229.6964 XY= -84.1572 XZ= -78.5458 YZ= -5.3861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8989 YY= 13.3998 ZZ= -20.2987 XY= -84.1572 XZ= -78.5458 YZ= -5.3861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.9792 YYY= -5094.6813 ZZZ= -3852.1203 XYY= -880.3474 XXY= -1691.1889 XXZ= -1211.9043 XZZ= -896.5321 YZZ= -1558.9120 YYZ= -1190.8683 XYZ= -486.4925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4226.2908 YYYY= -93221.9792 ZZZZ= -57933.1996 XXXY= -2177.8507 XXXZ= -2774.6780 YYYX= -10394.8032 YYYZ= -27018.7363 ZZZX= -11338.6157 ZZZY= -23943.0609 XXYY= -16233.4306 XXZZ= -10829.7912 YYZZ= -21693.7347 XXYZ= -8468.9064 YYXZ= -4352.3943 ZZXY= -4844.0781 N-N= 3.135314987070D+03 E-N=-1.047770157020D+04 KE= 1.788461782845D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\26-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=carbontetrachloride)\\gaussian input\\0,1\S ,0,-2.996082,7.974801,6.693976\F,0,-2.038127,10.787586,2.824714\F,0,2. 440946,9.512464,0.03517\O,0,1.047968,8.396771,4.481101\N,0,1.087945,11 .13899,5.108305\N,0,2.083367,10.84864,5.971063\N,0,2.7476,12.428238,4. 491593\N,0,-0.526357,7.362084,6.47225\N,0,3.81519,4.285606,11.925229\C ,0,3.051658,11.648981,5.561517\C,0,1.503435,12.072355,4.231492\C,0,-0. 148076,10.400036,5.13556\C,0,-0.088706,9.166192,4.191896\C,0,-1.387572 ,8.313193,4.36278\C,0,-1.368399,7.090118,3.438882\C,0,-1.515884,7.8671 64,5.790909\C,0,-2.201037,7.295016,8.054207\C,0,-0.886084,7.039122,7.7 60472\C,0,3.019297,4.756715,11.220319\C,0,0.115068,6.461038,8.663561\C ,0,-0.087279,6.431117,10.051187\C,0,0.85998,5.870679,10.893296\C,0,2.0 38727,5.334184,10.354921\C,0,2.256666,5.36799,8.970769\C,0,1.300295,5. 927595,8.137032\C,0,0.048405,9.649377,2.757048\C,0,1.18959,9.340264,2. 01745\C,0,1.330598,9.824672,0.724676\C,0,0.366473,10.621249,0.122432\C ,0,-0.777354,10.936646,0.850034\C,0,-0.915588,10.450052,2.14077\H,0,4. 011462,11.675345,6.058945\H,0,0.873572,12.455474,3.441215\H,0,0.878918 ,7.970453,5.34352\H,0,-2.246652,8.942983,4.115821\H,0,-2.738715,7.1010 3,8.971625\H,0,-0.983916,6.867226,10.48075\H,0,0.701022,5.852556,11.96 663\H,0,3.171255,4.95371,8.558867\H,0,1.460919,5.950241,7.064514\H,0,1 .965241,8.729727,2.462912\H,0,0.512654,10.9837,-0.889364\H,0,-1.563612 ,11.555344,0.430267\H,0,-0.969564,11.061132,4.855782\H,0,-0.295164,10. 072931,6.166296\H,0,-0.483388,6.483233,3.642202\H,0,-2.25951,6.476102, 3.593539\H,0,-1.340542,7.402891,2.391828\\Version=ES64L-G16RevA.03\HF= -1794.6499304\RMSD=2.441e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 1 days 6 hours 5 minutes 17.1 seconds. Elapsed time: 0 days 7 hours 31 minutes 59.1 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 26 03:59:00 2024.