Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-7022.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= 7024. 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 22-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n-hexa ne) ---------------------------------------------------------------------- 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=-43/1,2,3,8; 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 -2.96156 7.97596 6.68783 F -2.02307 10.80131 2.78951 F 2.36668 9.38905 -0.06436 O 1.08673 8.43699 4.45164 N 1.11447 11.19808 5.10179 N 2.09149 10.92624 5.993 N 2.73021 12.59104 4.59807 N -0.48287 7.38129 6.49017 N 3.75808 4.20412 11.98649 C 3.03404 11.78623 5.64897 C 1.5144 12.18788 4.2795 C -0.11372 10.43911 5.10206 C -0.05571 9.19759 4.16844 C -1.34773 8.33494 4.37052 C -1.35204 7.10694 3.45061 C -1.46669 7.89038 5.80242 C -2.18035 7.28163 8.04848 C -0.85963 7.03633 7.77041 C 2.97813 4.68886 11.27337 C 0.12734 6.44367 8.68399 C -0.10508 6.3816 10.06575 C 0.8235 5.80575 10.91717 C 2.01663 5.28316 10.39775 C 2.26423 5.34888 9.02007 C 1.32647 5.9241 8.1766 C 0.05627 9.65206 2.71714 C 1.17431 9.30664 1.95645 C 1.28041 9.73741 0.6424 C 0.305 10.51359 0.03495 C -0.81492 10.86613 0.78148 C -0.91833 10.43443 2.0939 H 3.97374 11.83809 6.18201 H 0.89473 12.57836 3.48423 H 0.93864 8.02195 5.32211 H -2.21222 8.96176 4.13334 H -2.7304 7.07363 8.95485 H -1.01223 6.80416 10.48576 H 0.63731 5.76485 11.98503 H 3.18831 4.9466 8.61876 H 1.51393 5.96951 7.10969 H 1.95651 8.70483 2.40182 H 0.42344 10.83204 -0.99459 H -1.61009 11.47083 0.35934 H -0.93721 11.09442 4.81207 H -0.27182 10.1148 6.13228 H -0.46253 6.49924 3.63077 H -2.23853 6.49418 3.63446 H -1.35761 7.41236 2.40144 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975964 6.687834 2 9 0 -2.023074 10.801311 2.789513 3 9 0 2.366679 9.389051 -0.064356 4 8 0 1.086728 8.436993 4.451643 5 7 0 1.114471 11.198077 5.101789 6 7 0 2.091493 10.926235 5.993000 7 7 0 2.730206 12.591042 4.598074 8 7 0 -0.482871 7.381291 6.490172 9 7 0 3.758078 4.204117 11.986493 10 6 0 3.034039 11.786232 5.648968 11 6 0 1.514398 12.187880 4.279503 12 6 0 -0.113715 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370522 15 6 0 -1.352036 7.106940 3.450613 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180347 7.281631 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978131 4.688861 11.273375 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105081 6.381599 10.065754 22 6 0 0.823503 5.805747 10.917169 23 6 0 2.016631 5.283161 10.397747 24 6 0 2.264232 5.348879 9.020067 25 6 0 1.326469 5.924104 8.176599 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174312 9.306645 1.956445 28 6 0 1.280406 9.737407 0.642400 29 6 0 0.304995 10.513589 0.034951 30 6 0 -0.814915 10.866133 0.781477 31 6 0 -0.918333 10.434429 2.093903 32 1 0 3.973740 11.838090 6.182007 33 1 0 0.894725 12.578360 3.484233 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212217 8.961757 4.133339 36 1 0 -2.730398 7.073626 8.954854 37 1 0 -1.012227 6.804159 10.485761 38 1 0 0.637305 5.764852 11.985029 39 1 0 3.188312 4.946599 8.618761 40 1 0 1.513932 5.969513 7.109688 41 1 0 1.956506 8.704829 2.401816 42 1 0 0.423443 10.832039 -0.994594 43 1 0 -1.610089 11.470834 0.359339 44 1 0 -0.937210 11.094420 4.812067 45 1 0 -0.271816 10.114799 6.132281 46 1 0 -0.462534 6.499242 3.630766 47 1 0 -2.238534 6.494185 3.634458 48 1 0 -1.357612 7.412360 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423005 0.000000 4 O 4.647764 4.245414 4.789461 0.000000 5 N 5.432454 3.917682 5.615127 2.836731 0.000000 6 N 5.892386 5.216090 6.255416 3.095426 1.350084 7 N 7.619856 5.391447 5.667729 4.469741 2.191958 8 N 2.556676 5.269121 7.423804 2.780962 4.364283 9 N 9.351797 12.709411 13.192517 9.045845 10.163822 10 C 7.179454 5.892448 6.231687 4.054998 2.080883 11 C 6.601096 4.081219 5.237264 3.779112 1.347518 12 C 4.085581 3.020717 5.826395 2.423344 1.443768 13 C 4.035300 2.888579 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880150 2.437950 3.846398 15 C 3.718247 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715734 6.330056 9.535972 4.994584 5.905705 18 C 2.544208 6.351226 8.793633 4.094436 5.323418 19 C 8.192199 11.590945 12.288605 8.010114 9.161419 20 C 3.984201 7.639254 9.498605 4.775619 6.034154 21 C 4.702318 8.726754 10.852350 6.096171 7.023298 22 C 6.076495 9.955775 11.653984 6.985397 7.936027 23 C 6.767348 10.230074 11.244397 6.794669 7.990450 24 C 6.296805 9.323616 9.942848 5.638569 7.133580 25 C 4.981337 8.001705 9.000069 4.499709 6.108534 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643857 3.670734 28 C 7.592378 4.081050 1.341956 4.029754 4.695449 29 C 7.833949 3.618052 2.350529 4.942725 5.176545 30 C 6.917095 2.344367 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954258 6.967475 6.899093 4.785024 3.122804 33 H 6.805587 3.486272 4.993078 4.257190 2.137746 34 H 4.132654 4.786501 5.737791 0.975653 3.188609 35 H 2.838793 2.285958 6.226517 3.355553 4.123818 36 H 2.450924 7.239294 10.615439 6.058723 6.829365 37 H 4.426880 8.731052 11.375572 6.594114 7.267497 38 H 6.775035 10.816702 12.700915 8.005887 8.782176 39 H 7.122248 9.768128 9.788104 5.827897 7.466652 40 H 4.922785 7.383806 7.992955 3.651871 5.615079 41 H 6.564186 4.514710 2.591989 2.242775 3.770300 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554322 4.508661 5.764023 5.476172 44 H 4.164283 2.314247 6.132167 3.359784 2.074627 45 H 3.481086 3.835662 6.773970 2.735913 2.038920 46 H 4.215624 4.653041 5.478081 2.613222 5.170097 47 H 3.470092 4.394507 6.577953 3.936961 5.960059 48 H 4.611228 3.475403 4.884447 3.350819 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409213 6.406669 0.000000 9 N 9.158948 11.224338 7.634764 0.000000 10 C 1.321494 1.358091 5.699104 9.908427 0.000000 11 C 2.204736 1.319930 5.655037 11.321319 2.084722 12 C 2.427756 3.601762 3.378372 10.062868 3.467303 13 C 3.305711 4.411514 2.978562 10.030038 4.294135 14 C 4.601689 5.898797 2.479989 10.056640 5.722394 15 C 5.736605 6.932297 3.173269 10.363440 6.779837 16 C 4.681175 6.415652 1.303872 8.895479 5.954642 17 C 5.979695 8.013031 2.306443 7.761697 7.296499 18 C 5.196123 7.335223 1.378391 6.864399 6.497905 19 C 8.220299 10.347250 6.488971 1.162683 9.055924 20 C 5.585047 7.826868 2.462587 5.394847 6.797299 21 C 6.485829 8.745945 3.731876 4.832666 7.653243 22 C 7.216276 9.466082 4.877218 3.510043 8.270829 23 C 7.159028 9.356844 5.091051 2.592506 8.116400 24 C 6.348218 8.498240 4.251781 3.513081 7.307286 25 C 5.511323 7.695738 2.870739 4.835946 6.608272 26 C 4.061640 4.396075 4.436533 11.371207 4.692273 27 C 4.445005 4.492914 5.196915 11.546147 4.820961 28 C 5.540767 5.088468 6.546516 12.862527 5.686707 29 C 6.233795 5.569520 7.218165 13.948927 6.370596 30 C 5.967478 5.487222 6.696535 13.814742 6.273237 31 C 4.950140 4.922772 5.370145 12.591622 5.485171 32 H 2.100014 2.149920 6.310262 9.592503 1.081600 33 H 3.233525 2.147043 6.159786 12.272537 3.144870 34 H 3.195941 4.960900 1.948205 8.181635 4.320574 35 H 5.083250 6.149409 3.323127 10.952241 6.148007 36 H 6.845861 8.901776 3.349730 7.715260 8.146550 37 H 6.841746 9.064142 4.071613 5.636331 8.036659 38 H 8.041079 10.273471 5.836191 3.489286 9.063499 39 H 6.622211 8.649468 4.892464 3.495359 7.458153 40 H 5.113674 7.185553 2.522725 5.651198 6.186974 41 H 4.224863 4.530432 4.941353 10.740954 4.604359 42 H 7.184548 6.300253 8.291610 14.951848 7.201570 43 H 6.762872 6.169271 7.455340 14.724575 7.046104 44 H 3.255139 3.966814 4.099974 10.999745 4.117017 45 H 2.502610 4.183026 2.764904 9.243809 3.735767 46 H 5.630406 6.945452 2.992428 9.638430 6.652174 47 H 6.629851 7.923926 3.467623 10.533767 7.737185 48 H 6.094499 6.953717 4.181367 11.328560 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566629 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969355 2.523794 1.504031 2.481516 17 C 7.206081 4.787695 4.820753 3.915363 4.675146 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358187 8.983874 8.944993 8.925041 9.262454 20 C 7.370172 5.371396 5.292237 4.935459 5.478751 21 C 8.355616 6.411062 6.535329 6.147795 6.770606 22 C 9.234044 7.494125 7.604139 7.346405 7.885146 23 C 9.239063 7.691975 7.643401 7.547167 7.933269 24 C 8.355066 6.849515 6.613090 6.601599 6.869279 25 C 7.379537 5.649089 5.356439 5.239246 5.559535 26 C 3.316250 2.517183 1.524912 2.537657 2.999822 27 C 3.716688 3.582794 2.533333 3.623907 3.667925 28 C 4.391821 4.724888 3.809144 4.772100 4.662099 29 C 4.720395 5.084929 4.352897 5.125935 5.100760 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880653 5.914854 34 H 4.332838 2.645473 1.924003 2.496189 3.096274 35 H 4.931216 2.743122 2.169647 1.093842 2.155545 36 H 8.126056 5.746088 5.880043 4.951643 5.674298 37 H 8.595692 6.557775 6.822899 6.312844 7.049855 38 H 10.069742 8.353918 8.565220 8.278069 8.865378 39 H 8.606236 7.310147 6.957006 7.078424 7.210519 40 H 6.832133 5.163053 4.640601 4.613826 4.785012 41 H 3.981559 3.819018 2.722644 3.864017 3.820952 42 H 5.553790 6.132876 5.436723 6.177140 6.065357 43 H 5.064016 5.079077 4.700319 5.098261 5.354077 44 H 2.736724 1.091636 2.188440 2.824578 4.233868 45 H 3.304695 1.091569 2.178221 2.725675 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714995 3.515428 2.173404 1.093228 48 H 5.880573 4.242860 2.829180 2.174515 1.092734 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722969 3.030872 2.503318 3.718858 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543672 4.943055 3.763991 2.454113 2.424421 25 C 4.159896 3.762586 2.486173 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314056 6.775111 27 C 4.875676 7.243431 6.564562 10.553809 7.385977 28 C 6.130566 8.535669 7.917332 11.890657 8.766154 29 C 6.579040 8.991057 8.560670 12.937360 9.560424 30 C 5.872798 8.217200 7.969607 12.752483 9.104711 31 C 4.530558 6.854910 6.616140 11.508983 7.774887 32 H 6.732516 7.881486 6.995814 8.833161 7.081986 33 H 5.738241 7.638308 7.222411 11.280758 8.078417 34 H 2.456341 4.208234 3.193652 7.119454 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938857 37 H 4.829090 2.744600 2.729524 4.584515 2.162162 38 H 6.867995 5.073087 4.649780 2.672765 3.408477 39 H 6.186009 5.882185 4.633842 2.675365 3.408082 40 H 3.779261 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791643 6.922747 42 H 7.643647 10.057947 9.637377 13.955935 10.631109 43 H 6.516695 8.774821 8.669028 13.644160 9.878810 44 H 3.395144 5.153359 5.022543 9.905028 6.144474 45 H 2.546481 3.916778 3.536380 8.150694 4.488626 46 H 2.767613 4.804082 4.193188 8.574679 5.087840 47 H 2.691684 4.484087 4.393338 9.424746 5.576529 48 H 3.436137 5.708151 5.405110 10.243401 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.412146 1.402302 0.000000 24 C 2.788121 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386262 0.000000 26 C 8.045127 9.089732 9.051078 7.944768 6.731771 27 C 8.715138 9.626730 9.389010 8.169859 7.082023 28 C 10.098546 11.010794 10.749378 9.508543 8.444380 29 C 10.856266 11.868247 11.733483 10.547282 9.401767 30 C 10.335023 11.446579 11.474314 10.382466 9.148607 31 C 8.979823 10.114777 10.203107 9.163148 7.898187 32 H 7.841783 8.290652 8.035536 7.286073 6.779504 33 H 9.094827 10.055938 10.113124 9.207953 8.153761 34 H 5.126626 6.019098 5.867297 4.751572 3.563637 35 H 6.803733 8.074425 8.405833 7.547953 6.172324 36 H 2.933477 4.253047 5.274655 5.284443 4.287803 37 H 1.085300 2.133739 3.390452 3.873149 3.402385 38 H 2.148285 1.084743 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156595 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084206 41 H 8.269431 9.066400 8.697490 7.426866 6.440303 42 H 11.933862 12.934982 12.771599 11.564903 10.440980 43 H 11.062543 12.226339 12.337343 11.291453 10.024926 44 H 7.106641 8.266949 8.584622 7.808184 6.570882 45 H 5.425568 6.531677 6.839292 6.122486 4.929064 46 H 6.445982 7.431453 7.308703 6.148427 4.918934 47 H 6.776863 7.930189 8.081775 7.112764 5.802179 48 H 7.834089 8.936221 8.936435 7.821885 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429931 1.386679 0.000000 30 C 2.445349 2.787396 2.384058 1.391326 0.000000 31 C 1.396559 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508008 7.280130 7.282969 33 H 3.139217 3.621660 4.036803 4.063079 3.627600 34 H 3.197135 3.610216 4.995923 5.879096 5.637520 35 H 2.761913 4.040593 4.998670 5.053842 4.100497 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342882 9.153831 10.523871 11.167559 10.521962 38 H 10.066863 10.649186 12.035365 12.863331 12.395628 39 H 8.171913 8.212956 9.498120 10.629520 10.606118 40 H 5.914423 6.148797 7.488483 8.494825 8.333467 41 H 2.146526 1.082758 2.149156 3.406046 3.870079 42 H 3.912051 3.405769 2.147639 1.084160 2.165438 43 H 3.412319 3.871350 3.382285 2.165431 1.084512 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655698 4.738553 5.443709 5.226123 47 H 4.009957 4.730029 5.643921 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951181 4.913305 0.000000 35 H 2.828816 7.122949 4.811886 3.496323 0.000000 36 H 7.851829 8.679531 8.565705 5.249570 5.203898 37 H 9.143903 8.289911 9.273578 5.652628 6.815311 38 H 11.048047 9.038312 10.897417 7.041295 8.943658 39 H 9.463328 7.351688 9.479857 5.038528 8.087411 40 H 7.142093 6.430509 7.563346 2.781891 5.629952 41 H 3.369128 5.308145 4.159717 3.167093 4.521331 42 H 3.390762 8.069718 4.830283 6.932728 6.061382 43 H 2.135737 8.075734 4.155198 6.558952 4.571772 44 H 2.797206 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582243 3.800277 2.549820 3.015034 46 H 4.249164 7.395448 6.230514 2.672556 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893229 5.738729 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316981 0.000000 38 H 4.715535 2.459455 0.000000 39 H 6.298280 4.957897 4.302201 0.000000 40 H 4.757945 4.298370 4.957753 2.475319 0.000000 41 H 8.220109 8.819075 10.110476 7.368314 5.462773 42 H 11.093417 12.250858 13.935305 11.606011 9.513817 43 H 9.719743 11.166007 13.144036 11.567556 9.251554 44 H 6.045245 7.113562 9.073851 8.325056 6.127955 45 H 4.822891 5.519179 7.348687 6.698161 4.618183 46 H 5.815414 6.883756 8.458291 6.373341 4.036078 47 H 5.374411 6.967084 8.861964 7.529207 5.141352 48 H 6.704212 8.114517 9.926685 8.087053 5.700450 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525163 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568348 7.196538 6.079199 1.773520 0.000000 46 H 3.496668 6.399378 6.061010 4.768275 4.400705 47 H 4.899461 6.879769 5.990691 4.923654 4.818293 48 H 3.557226 5.138038 4.550291 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773748 1.771833 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): 0.2303387 0.0722005 0.0654488 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 3119.2822085931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.02D-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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 1506. Error on total polarization charges = 0.00988 SCF Done: E(RAPF) = -1794.59447185 A.U. after 16 cycles NFock= 16 Conv=0.26D-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 0.10895298D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 1506. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 14 New state 9 was old state 10 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 No map to state 10 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 Iteration 8 Dimension 140 NMult 138 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 -1.7911 1.0650 -1.4766 6.5229 0.6717 2 -0.4257 0.3105 -0.4454 0.4760 0.0535 3 -0.0075 -0.3397 0.8618 0.8582 0.0971 4 -0.1125 0.1130 -0.1754 0.0562 0.0066 5 0.0046 -0.4253 0.6784 0.6411 0.0763 6 -0.1244 0.3111 -0.6684 0.5591 0.0696 7 0.1864 -0.2206 0.3439 0.2017 0.0254 8 0.2502 -0.1026 0.3117 0.1703 0.0219 9 0.2576 -0.2037 0.0243 0.1084 0.0140 10 0.1801 -0.0128 -0.0288 0.0334 0.0044 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2769 -0.1641 0.2277 0.1554 0.6709 2 0.0720 -0.0522 0.0753 0.0136 0.0536 3 0.0020 0.0577 -0.1464 0.0248 0.0973 4 0.0198 -0.0200 0.0310 0.0018 0.0066 5 0.0000 0.0762 -0.1221 0.0207 0.0773 6 0.0238 -0.0586 0.1261 0.0199 0.0711 7 -0.0351 0.0413 -0.0647 0.0071 0.0252 8 -0.0483 0.0201 -0.0610 0.0065 0.0223 9 -0.0499 0.0398 -0.0045 0.0041 0.0141 10 -0.0348 0.0041 0.0057 0.0013 0.0043 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.4257 4.4381 -3.3112 2 1.6898 1.1129 -0.9031 3 -2.9129 -0.6909 -0.2644 4 0.6983 0.4016 -0.2120 5 -2.9459 -0.8731 -0.2882 6 2.3313 -0.0661 -0.5915 7 -1.4410 -0.9887 0.3346 8 -1.3605 -0.6061 0.5529 9 -0.8852 -1.0570 0.2582 10 0.1720 -0.2400 0.6491 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0230 -4.0199 7.5688 3.1255 4.9828 -0.0005 2 0.0632 -1.3393 2.2561 0.7816 1.3192 0.1536 3 -0.3298 1.6806 -3.6595 0.2569 -0.1475 -1.2951 4 0.0671 -0.5156 0.9554 0.1708 0.4058 0.0604 5 -0.6848 2.2660 -1.8267 0.3759 -0.1077 -1.0924 6 -0.0019 -2.0883 1.5008 0.5772 -0.0043 2.0569 7 -0.1971 0.9268 -2.5238 -0.0689 -0.9962 0.1991 8 -0.2670 0.4313 -0.9459 -0.6906 -0.7413 -0.7734 9 -0.2211 1.0307 -0.2374 -0.4906 -0.9287 0.6995 10 -0.1189 0.1401 0.0414 -0.4884 -0.3008 0.1678 <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 1 107.7964 83.3807 -99.8318 30.4484 89.63 2 3.4177 12.3067 -34.4068 -6.2275 90.99 3 -62.9817 141.5642 -107.4735 -9.6304 90.84 4 -2.3974 6.2976 -7.0648 -1.0549 91.30 5 -136.6938 160.2490 -148.1400 -41.5283 94.06 6 3.4364 -81.2013 20.1858 -19.1930 92.57 7 -31.6471 32.7390 -45.7977 -14.9019 94.56 8 20.3688 49.9373 2.3748 24.2270 81.06 9 -7.4168 10.7897 0.0147 1.1292 89.41 10 2.0999 -9.6254 -4.2900 -3.9385 97.45 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 6872.3603 -3342.6347 -3457.5160 24.0699 2 508.6363 -244.3389 -284.4593 -6.7207 3 -15.5506 -165.9755 161.1444 -6.7939 4 55.5380 -32.0961 -26.3000 -0.9527 5 9.6580 -262.6128 138.2701 -38.2282 6 205.1661 14.5519 -279.5910 -19.9577 7 189.9083 -154.2298 -81.3905 -15.2373 8 240.7178 -43.9864 -121.8661 24.9551 9 161.2489 -152.2566 -4.4412 1.5170 10 -21.9073 -2.1796 13.2042 -3.6276 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4959 -0.1748 -0.3362 1.0069 0.6713 2 -0.0306 -0.0162 -0.0335 0.0804 0.0536 3 -0.0000 -0.0196 -0.1262 0.1458 0.0972 4 -0.0022 -0.0023 -0.0054 0.0099 0.0066 5 0.0000 -0.0324 -0.0828 0.1152 0.0768 6 -0.0030 -0.0182 -0.0843 0.1055 0.0703 7 -0.0065 -0.0091 -0.0223 0.0379 0.0253 8 -0.0121 -0.0021 -0.0190 0.0331 0.0221 9 -0.0129 -0.0081 -0.0001 0.0211 0.0140 10 -0.0063 -0.0001 -0.0002 0.0065 0.0043 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.2029 eV 294.99 nm f=0.6717 =0.000 113 -> 114 0.69883 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.44001628 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 4.5892 eV 270.16 nm f=0.0535 =0.000 111 -> 114 0.13034 112 -> 114 0.67945 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6165 eV 268.57 nm f=0.0971 =0.000 109 -> 114 0.36599 113 -> 115 0.53502 113 -> 116 0.13977 113 -> 117 0.17842 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7969 eV 258.47 nm f=0.0066 =0.000 111 -> 114 0.69171 112 -> 114 -0.13298 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8592 eV 255.15 nm f=0.0763 =0.000 109 -> 114 -0.39248 113 -> 115 0.42551 113 -> 116 -0.13183 113 -> 117 -0.32323 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0809 eV 244.02 nm f=0.0696 =0.000 110 -> 114 -0.14717 110 -> 118 -0.19999 112 -> 115 0.44339 112 -> 116 -0.39363 113 -> 116 0.17798 113 -> 117 -0.11148 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1383 eV 241.30 nm f=0.0254 =0.000 106 -> 114 -0.17863 110 -> 114 0.62309 112 -> 116 -0.16598 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2475 eV 236.27 nm f=0.0219 =0.000 106 -> 114 0.11418 110 -> 114 0.20612 110 -> 118 0.10243 111 -> 115 0.17090 112 -> 115 0.44923 112 -> 116 0.28230 112 -> 117 -0.14409 113 -> 116 -0.22500 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2815 eV 234.75 nm f=0.0140 =0.000 104 -> 114 -0.23437 105 -> 114 -0.34579 106 -> 114 0.36478 107 -> 114 -0.17633 109 -> 114 -0.13930 110 -> 114 0.13214 112 -> 115 -0.16239 113 -> 116 0.15076 113 -> 117 0.12565 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3485 eV 231.81 nm f=0.0044 =0.000 111 -> 115 0.26436 111 -> 116 -0.15003 112 -> 116 0.17626 113 -> 116 0.46215 113 -> 117 -0.22225 113 -> 119 0.26016 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00706 -24.76477 -24.75241 -19.17905 -14.44656 Alpha occ. eigenvalues -- -14.38421 -14.37863 -14.35964 -14.34719 -10.30574 Alpha occ. eigenvalues -- -10.30048 -10.29854 -10.29711 -10.26898 -10.26606 Alpha occ. eigenvalues -- -10.25931 -10.25771 -10.25673 -10.24849 -10.24824 Alpha occ. eigenvalues -- -10.24510 -10.24385 -10.24286 -10.23719 -10.23600 Alpha occ. eigenvalues -- -10.23189 -10.23184 -10.22918 -10.22800 -10.22465 Alpha occ. eigenvalues -- -10.20372 -8.04027 -5.98605 -5.98245 -5.97996 Alpha occ. eigenvalues -- -1.27399 -1.26466 -1.11103 -1.07294 -1.01944 Alpha occ. eigenvalues -- -0.93878 -0.93304 -0.91138 -0.91066 -0.87183 Alpha occ. eigenvalues -- -0.85701 -0.84625 -0.83099 -0.80804 -0.79659 Alpha occ. eigenvalues -- -0.78764 -0.76852 -0.76146 -0.70225 -0.68983 Alpha occ. eigenvalues -- -0.67444 -0.66347 -0.65589 -0.64709 -0.63487 Alpha occ. eigenvalues -- -0.62103 -0.61699 -0.59009 -0.58712 -0.57441 Alpha occ. eigenvalues -- -0.56616 -0.56223 -0.54933 -0.54247 -0.52537 Alpha occ. eigenvalues -- -0.51602 -0.51023 -0.50517 -0.49696 -0.49456 Alpha occ. eigenvalues -- -0.48505 -0.48358 -0.47265 -0.46895 -0.46721 Alpha occ. eigenvalues -- -0.45963 -0.45818 -0.45337 -0.45150 -0.44733 Alpha occ. eigenvalues -- -0.43480 -0.43215 -0.42629 -0.42139 -0.41184 Alpha occ. eigenvalues -- -0.40729 -0.40274 -0.39963 -0.39217 -0.38735 Alpha occ. eigenvalues -- -0.38347 -0.38279 -0.37357 -0.37114 -0.36478 Alpha occ. eigenvalues -- -0.35324 -0.34881 -0.32582 -0.32247 -0.31063 Alpha occ. eigenvalues -- -0.30848 -0.30561 -0.29703 -0.29489 -0.28820 Alpha occ. eigenvalues -- -0.27596 -0.26683 -0.25540 Alpha virt. eigenvalues -- -0.08244 -0.05421 -0.04147 -0.03567 -0.02245 Alpha virt. eigenvalues -- -0.01724 -0.01019 -0.00311 0.00313 0.00754 Alpha virt. eigenvalues -- 0.00849 0.01019 0.01575 0.01972 0.02128 Alpha virt. eigenvalues -- 0.02447 0.02858 0.02958 0.03106 0.03291 Alpha virt. eigenvalues -- 0.03636 0.03927 0.04691 0.04731 0.05062 Alpha virt. eigenvalues -- 0.05438 0.05707 0.05877 0.06134 0.06572 Alpha virt. eigenvalues -- 0.06941 0.07219 0.07660 0.07815 0.07990 Alpha virt. eigenvalues -- 0.08250 0.08573 0.08656 0.08931 0.09214 Alpha virt. eigenvalues -- 0.09325 0.09615 0.10107 0.10307 0.10379 Alpha virt. eigenvalues -- 0.10585 0.10802 0.10949 0.11231 0.11280 Alpha virt. eigenvalues -- 0.11597 0.11952 0.12069 0.12448 0.12593 Alpha virt. eigenvalues -- 0.12711 0.12893 0.13026 0.13045 0.13218 Alpha virt. eigenvalues -- 0.13469 0.13565 0.13688 0.13791 0.14087 Alpha virt. eigenvalues -- 0.14356 0.14514 0.14642 0.14916 0.15257 Alpha virt. eigenvalues -- 0.15266 0.15512 0.15830 0.15991 0.16174 Alpha virt. eigenvalues -- 0.16277 0.16417 0.16823 0.16961 0.17206 Alpha virt. eigenvalues -- 0.17389 0.17616 0.17820 0.18037 0.18312 Alpha virt. eigenvalues -- 0.18586 0.18898 0.19069 0.19210 0.19262 Alpha virt. eigenvalues -- 0.19538 0.19739 0.19906 0.20502 0.20858 Alpha virt. eigenvalues -- 0.20926 0.21087 0.21268 0.21462 0.21571 Alpha virt. eigenvalues -- 0.22100 0.22128 0.22439 0.22692 0.23063 Alpha virt. eigenvalues -- 0.23356 0.23537 0.23640 0.23920 0.24047 Alpha virt. eigenvalues -- 0.24556 0.24812 0.24874 0.25133 0.25336 Alpha virt. eigenvalues -- 0.25440 0.25570 0.25950 0.26114 0.26293 Alpha virt. eigenvalues -- 0.26493 0.26667 0.26822 0.27129 0.27265 Alpha virt. eigenvalues -- 0.27343 0.27624 0.27704 0.28002 0.28163 Alpha virt. eigenvalues -- 0.28297 0.28583 0.28670 0.28809 0.29072 Alpha virt. eigenvalues -- 0.29357 0.29558 0.29876 0.30085 0.30219 Alpha virt. eigenvalues -- 0.30525 0.30725 0.30781 0.31171 0.31398 Alpha virt. eigenvalues -- 0.31485 0.31798 0.31923 0.32317 0.32702 Alpha virt. eigenvalues -- 0.33056 0.33460 0.33759 0.33903 0.34049 Alpha virt. eigenvalues -- 0.34480 0.34671 0.34862 0.35268 0.35393 Alpha virt. eigenvalues -- 0.36062 0.36145 0.36348 0.36797 0.37026 Alpha virt. eigenvalues -- 0.37312 0.37904 0.38123 0.38375 0.38750 Alpha virt. eigenvalues -- 0.38913 0.39046 0.39539 0.39774 0.40256 Alpha virt. eigenvalues -- 0.40513 0.40879 0.41092 0.41355 0.41579 Alpha virt. eigenvalues -- 0.41753 0.41941 0.42418 0.42722 0.43014 Alpha virt. eigenvalues -- 0.43439 0.43638 0.43974 0.44437 0.44990 Alpha virt. eigenvalues -- 0.45242 0.45414 0.45539 0.46079 0.46435 Alpha virt. eigenvalues -- 0.46742 0.47101 0.47194 0.47534 0.47919 Alpha virt. eigenvalues -- 0.48216 0.48318 0.48668 0.49137 0.49387 Alpha virt. eigenvalues -- 0.49616 0.49874 0.50141 0.50809 0.51076 Alpha virt. eigenvalues -- 0.51139 0.51630 0.51874 0.52306 0.52498 Alpha virt. eigenvalues -- 0.53183 0.53599 0.53700 0.54231 0.54786 Alpha virt. eigenvalues -- 0.55070 0.55230 0.55800 0.56081 0.56283 Alpha virt. eigenvalues -- 0.56499 0.56673 0.57637 0.58053 0.58145 Alpha virt. eigenvalues -- 0.58746 0.59250 0.59437 0.59521 0.60075 Alpha virt. eigenvalues -- 0.60103 0.60317 0.60847 0.61167 0.61841 Alpha virt. eigenvalues -- 0.62035 0.62134 0.62297 0.62960 0.63504 Alpha virt. eigenvalues -- 0.63634 0.63708 0.64188 0.64683 0.64949 Alpha virt. eigenvalues -- 0.65329 0.65657 0.65753 0.66063 0.66554 Alpha virt. eigenvalues -- 0.66939 0.67244 0.67550 0.67699 0.68060 Alpha virt. eigenvalues -- 0.68264 0.68723 0.69095 0.69364 0.69468 Alpha virt. eigenvalues -- 0.69913 0.70521 0.70838 0.70905 0.71841 Alpha virt. eigenvalues -- 0.72217 0.72527 0.72758 0.72901 0.73666 Alpha virt. eigenvalues -- 0.73776 0.73985 0.74084 0.74322 0.74570 Alpha virt. eigenvalues -- 0.74848 0.75378 0.75625 0.76237 0.76428 Alpha virt. eigenvalues -- 0.76672 0.76810 0.77214 0.77744 0.77999 Alpha virt. eigenvalues -- 0.78026 0.78427 0.78738 0.78947 0.79448 Alpha virt. eigenvalues -- 0.79820 0.80109 0.80625 0.80934 0.81211 Alpha virt. eigenvalues -- 0.81354 0.81885 0.82052 0.82281 0.82478 Alpha virt. eigenvalues -- 0.82945 0.83484 0.83865 0.84113 0.84249 Alpha virt. eigenvalues -- 0.84832 0.85183 0.85668 0.85883 0.86542 Alpha virt. eigenvalues -- 0.86817 0.87526 0.87777 0.87901 0.88236 Alpha virt. eigenvalues -- 0.88744 0.88833 0.89141 0.89444 0.89696 Alpha virt. eigenvalues -- 0.90164 0.90376 0.90630 0.90926 0.91211 Alpha virt. eigenvalues -- 0.91354 0.91598 0.92242 0.92682 0.92761 Alpha virt. eigenvalues -- 0.93140 0.93428 0.93903 0.94536 0.94718 Alpha virt. eigenvalues -- 0.94900 0.95074 0.95291 0.95808 0.96277 Alpha virt. eigenvalues -- 0.96407 0.96825 0.97524 0.97659 0.97915 Alpha virt. eigenvalues -- 0.98612 0.99067 0.99268 0.99568 0.99777 Alpha virt. eigenvalues -- 1.00088 1.00345 1.00754 1.01280 1.01833 Alpha virt. eigenvalues -- 1.02559 1.02807 1.02990 1.03542 1.04000 Alpha virt. eigenvalues -- 1.04750 1.04868 1.05273 1.05445 1.05978 Alpha virt. eigenvalues -- 1.06114 1.06972 1.07338 1.07732 1.08086 Alpha virt. eigenvalues -- 1.08726 1.09596 1.09715 1.10258 1.10548 Alpha virt. eigenvalues -- 1.10731 1.11493 1.11717 1.12299 1.12355 Alpha virt. eigenvalues -- 1.13344 1.14183 1.14998 1.15450 1.16040 Alpha virt. eigenvalues -- 1.16198 1.16717 1.17066 1.17759 1.18339 Alpha virt. eigenvalues -- 1.18658 1.18765 1.19708 1.20039 1.20654 Alpha virt. eigenvalues -- 1.20956 1.21087 1.22216 1.22815 1.22944 Alpha virt. eigenvalues -- 1.23421 1.24197 1.24485 1.25313 1.25622 Alpha virt. eigenvalues -- 1.26081 1.26679 1.26862 1.27326 1.27988 Alpha virt. eigenvalues -- 1.29168 1.29726 1.29882 1.30713 1.30856 Alpha virt. eigenvalues -- 1.31808 1.32703 1.33535 1.33755 1.33977 Alpha virt. eigenvalues -- 1.34350 1.35034 1.35272 1.36279 1.36710 Alpha virt. eigenvalues -- 1.36951 1.38609 1.38947 1.39123 1.39594 Alpha virt. eigenvalues -- 1.40324 1.41164 1.41463 1.42094 1.42486 Alpha virt. eigenvalues -- 1.43387 1.43620 1.43901 1.44184 1.44608 Alpha virt. eigenvalues -- 1.45532 1.45799 1.45826 1.46576 1.47377 Alpha virt. eigenvalues -- 1.47832 1.48147 1.49294 1.49459 1.50089 Alpha virt. eigenvalues -- 1.50441 1.51600 1.51756 1.52392 1.52566 Alpha virt. eigenvalues -- 1.53078 1.53438 1.54187 1.56213 1.56365 Alpha virt. eigenvalues -- 1.57176 1.57450 1.58013 1.58101 1.59259 Alpha virt. eigenvalues -- 1.60289 1.60554 1.61186 1.62612 1.63679 Alpha virt. eigenvalues -- 1.64401 1.64871 1.66555 1.67084 1.67177 Alpha virt. eigenvalues -- 1.68082 1.68634 1.69232 1.70990 1.71380 Alpha virt. eigenvalues -- 1.71535 1.72507 1.72834 1.73687 1.74073 Alpha virt. eigenvalues -- 1.75819 1.76660 1.77764 1.77826 1.79415 Alpha virt. eigenvalues -- 1.79695 1.79850 1.80452 1.81655 1.82250 Alpha virt. eigenvalues -- 1.83465 1.84225 1.85033 1.85949 1.86487 Alpha virt. eigenvalues -- 1.87317 1.87831 1.88686 1.88917 1.90086 Alpha virt. eigenvalues -- 1.90276 1.90925 1.92723 1.94146 1.95847 Alpha virt. eigenvalues -- 1.96383 1.96652 1.98958 1.99577 1.99770 Alpha virt. eigenvalues -- 2.00230 2.01290 2.02000 2.02529 2.04298 Alpha virt. eigenvalues -- 2.04785 2.05688 2.06144 2.06433 2.07500 Alpha virt. eigenvalues -- 2.08087 2.08564 2.09558 2.10037 2.10762 Alpha virt. eigenvalues -- 2.11617 2.13150 2.14476 2.15495 2.16582 Alpha virt. eigenvalues -- 2.16786 2.17793 2.18605 2.19088 2.20058 Alpha virt. eigenvalues -- 2.21573 2.23414 2.24996 2.25505 2.26922 Alpha virt. eigenvalues -- 2.27545 2.29558 2.30266 2.30898 2.31387 Alpha virt. eigenvalues -- 2.33219 2.34147 2.35525 2.36483 2.37073 Alpha virt. eigenvalues -- 2.37798 2.38780 2.39846 2.40985 2.41541 Alpha virt. eigenvalues -- 2.42636 2.44851 2.45298 2.45851 2.47303 Alpha virt. eigenvalues -- 2.47907 2.49970 2.50191 2.51031 2.52765 Alpha virt. eigenvalues -- 2.53672 2.53982 2.54732 2.55672 2.55888 Alpha virt. eigenvalues -- 2.57572 2.59021 2.60607 2.61315 2.62026 Alpha virt. eigenvalues -- 2.63866 2.64963 2.66604 2.67635 2.67933 Alpha virt. eigenvalues -- 2.69462 2.70162 2.71242 2.74397 2.75309 Alpha virt. eigenvalues -- 2.77033 2.79174 2.79875 2.82758 2.83776 Alpha virt. eigenvalues -- 2.84663 2.85612 2.88896 2.89334 2.89740 Alpha virt. eigenvalues -- 2.90029 2.90543 2.91294 2.91695 2.92727 Alpha virt. eigenvalues -- 2.93155 2.94244 2.94977 2.95774 2.96560 Alpha virt. eigenvalues -- 2.96772 2.97144 2.98125 2.98598 2.99439 Alpha virt. eigenvalues -- 3.02215 3.02715 3.04207 3.04451 3.05119 Alpha virt. eigenvalues -- 3.07480 3.07959 3.09251 3.10295 3.11064 Alpha virt. eigenvalues -- 3.11836 3.13564 3.13993 3.14201 3.15456 Alpha virt. eigenvalues -- 3.15770 3.16420 3.17636 3.18795 3.19175 Alpha virt. eigenvalues -- 3.19496 3.20398 3.22052 3.23226 3.23972 Alpha virt. eigenvalues -- 3.24817 3.26058 3.27321 3.27746 3.28710 Alpha virt. eigenvalues -- 3.29759 3.30188 3.30369 3.31696 3.32076 Alpha virt. eigenvalues -- 3.33701 3.33995 3.34256 3.35434 3.36305 Alpha virt. eigenvalues -- 3.36481 3.37067 3.37525 3.38909 3.40108 Alpha virt. eigenvalues -- 3.40582 3.40912 3.41292 3.41683 3.41988 Alpha virt. eigenvalues -- 3.42817 3.42897 3.44408 3.44815 3.45073 Alpha virt. eigenvalues -- 3.45740 3.46377 3.46639 3.47558 3.48033 Alpha virt. eigenvalues -- 3.48567 3.48860 3.49561 3.50160 3.50302 Alpha virt. eigenvalues -- 3.51218 3.52457 3.53229 3.53508 3.54525 Alpha virt. eigenvalues -- 3.54984 3.55579 3.56103 3.56906 3.58023 Alpha virt. eigenvalues -- 3.58650 3.58872 3.59355 3.59914 3.60516 Alpha virt. eigenvalues -- 3.60715 3.60901 3.61811 3.62291 3.62549 Alpha virt. eigenvalues -- 3.63922 3.64197 3.64677 3.65048 3.66072 Alpha virt. eigenvalues -- 3.66212 3.66454 3.67045 3.67982 3.68251 Alpha virt. eigenvalues -- 3.69257 3.69905 3.69937 3.70355 3.71280 Alpha virt. eigenvalues -- 3.72359 3.72538 3.72566 3.73032 3.74481 Alpha virt. eigenvalues -- 3.74625 3.76177 3.77323 3.77842 3.78253 Alpha virt. eigenvalues -- 3.78725 3.79182 3.79962 3.80688 3.81591 Alpha virt. eigenvalues -- 3.82339 3.83544 3.84660 3.84792 3.85837 Alpha virt. eigenvalues -- 3.86477 3.88007 3.88458 3.88818 3.89244 Alpha virt. eigenvalues -- 3.90470 3.90564 3.92235 3.92838 3.93811 Alpha virt. eigenvalues -- 3.94097 3.95725 3.97770 3.99166 3.99480 Alpha virt. eigenvalues -- 4.01818 4.02395 4.02942 4.03267 4.04757 Alpha virt. eigenvalues -- 4.05776 4.06747 4.07735 4.07884 4.08862 Alpha virt. eigenvalues -- 4.09288 4.09460 4.10430 4.11773 4.12918 Alpha virt. eigenvalues -- 4.13891 4.14244 4.16682 4.17177 4.18028 Alpha virt. eigenvalues -- 4.19355 4.20828 4.20991 4.22599 4.24245 Alpha virt. eigenvalues -- 4.26275 4.26526 4.31228 4.33380 4.34189 Alpha virt. eigenvalues -- 4.37591 4.40676 4.43285 4.44842 4.51979 Alpha virt. eigenvalues -- 4.52241 4.53372 4.55464 4.58139 4.60267 Alpha virt. eigenvalues -- 4.66977 4.69183 4.70324 4.77951 4.81430 Alpha virt. eigenvalues -- 4.82843 4.82950 4.83126 4.85530 4.88247 Alpha virt. eigenvalues -- 4.90752 4.97874 5.00772 5.03580 5.04234 Alpha virt. eigenvalues -- 5.07214 5.08411 5.09191 5.11757 5.13054 Alpha virt. eigenvalues -- 5.13423 5.14691 5.16716 5.18423 5.20363 Alpha virt. eigenvalues -- 5.22851 5.23647 5.28219 5.29670 5.30572 Alpha virt. eigenvalues -- 5.34222 5.36670 5.38680 5.43342 5.49182 Alpha virt. eigenvalues -- 5.53895 5.56634 5.62961 5.64463 5.71732 Alpha virt. eigenvalues -- 5.76896 5.82118 5.97455 5.99308 6.39435 Alpha virt. eigenvalues -- 6.46119 6.54192 6.65311 6.81474 6.87035 Alpha virt. eigenvalues -- 7.02135 7.14892 7.18788 7.30010 7.53600 Alpha virt. eigenvalues -- 8.19272 8.27176 8.27876 8.28732 8.31106 Alpha virt. eigenvalues -- 8.31901 8.36559 8.37077 8.38333 8.38924 Alpha virt. eigenvalues -- 8.41339 8.42782 8.43655 8.44753 8.45109 Alpha virt. eigenvalues -- 8.48041 8.50515 8.51530 8.51849 8.52672 Alpha virt. eigenvalues -- 8.53436 8.54207 8.55208 8.56614 8.57171 Alpha virt. eigenvalues -- 8.58166 8.59504 8.60247 8.61555 8.63795 Alpha virt. eigenvalues -- 8.67655 8.68340 8.68906 8.70593 8.71286 Alpha virt. eigenvalues -- 8.72702 8.72858 8.75986 8.77052 8.77931 Alpha virt. eigenvalues -- 8.79146 8.80411 8.81004 8.83282 8.85946 Alpha virt. eigenvalues -- 8.86214 8.88289 8.89736 8.92194 8.92783 Alpha virt. eigenvalues -- 8.97061 8.99544 9.10148 9.16962 9.20911 Alpha virt. eigenvalues -- 9.23254 9.27181 9.30252 9.52745 9.60483 Alpha virt. eigenvalues -- 9.77955 9.82436 17.40176 17.79322 17.90826 Alpha virt. eigenvalues -- 23.77777 23.80596 23.93424 23.98673 24.05533 Alpha virt. eigenvalues -- 24.07536 24.09550 24.10699 24.11296 24.13198 Alpha virt. eigenvalues -- 24.13969 24.14915 24.16201 24.18111 24.21404 Alpha virt. eigenvalues -- 24.23708 24.25507 24.26425 24.27736 24.32314 Alpha virt. eigenvalues -- 24.32912 24.36066 35.70160 35.71701 35.81898 Alpha virt. eigenvalues -- 35.82721 35.95775 50.27127 66.97351 67.00872 Alpha virt. eigenvalues -- 189.54143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.363249 -0.006874 0.000012 0.017438 -0.015597 -0.005411 2 F -0.006874 9.247393 0.000174 -0.004368 -0.000886 -0.001416 3 F 0.000012 0.000174 9.325924 0.002987 0.000642 0.000103 4 O 0.017438 -0.004368 0.002987 8.419805 0.047408 -0.019549 5 N -0.015597 -0.000886 0.000642 0.047408 6.875882 -0.314424 6 N -0.005411 -0.001416 0.000103 -0.019549 -0.314424 7.486686 7 N 0.000148 -0.000222 0.000887 -0.004906 0.096893 -0.041576 8 N -0.223491 0.000094 -0.000028 0.022763 -0.015125 0.013254 9 N 0.000066 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.007258 -0.002522 0.001012 0.016076 0.025712 0.218671 11 C -0.011755 -0.007080 -0.011317 -0.030410 0.210954 -0.107405 12 C 0.224887 -0.086823 -0.001573 -0.033372 -0.577272 -0.080672 13 C 0.164916 -0.117053 -0.035456 0.151236 -0.058670 -0.014004 14 C 0.244611 -0.029752 0.003935 -0.099506 -0.006234 0.001594 15 C -0.163471 -0.028386 -0.004097 0.120267 -0.001901 0.003349 16 C -1.870244 0.028299 0.000217 -0.003908 0.015272 0.004980 17 C -3.713636 -0.001969 -0.000003 -0.065016 0.002035 0.019271 18 C 3.118869 0.004748 0.000011 -0.025824 0.005618 -0.007636 19 C -0.018587 -0.000000 -0.000000 -0.000274 -0.000234 0.000196 20 C 0.311989 -0.000032 -0.000002 0.014093 -0.000315 -0.000247 21 C -0.246045 -0.000021 -0.000000 0.000961 -0.000300 0.001424 22 C -0.035810 -0.000002 -0.000000 0.003058 -0.000334 0.000056 23 C -0.042117 -0.000001 0.000000 0.001004 -0.000924 0.000617 24 C -0.063716 -0.000002 0.000002 -0.008907 0.002121 -0.001560 25 C 0.357599 0.000073 -0.000002 0.023560 -0.001053 -0.005728 26 C -0.026941 0.036062 -0.064619 -0.056746 0.094950 0.057927 27 C 0.055842 0.020801 -0.026130 -0.041478 0.180520 0.046932 28 C 0.022874 -0.001435 0.279006 0.077804 0.058147 -0.003339 29 C -0.006473 0.086345 -0.182081 0.029042 0.031390 0.011339 30 C -0.030101 0.021119 0.030086 -0.013688 0.032735 -0.016672 31 C -0.115408 0.148199 0.021879 -0.057736 0.097012 -0.014368 32 H 0.000549 -0.000058 -0.000016 0.001667 0.021892 -0.052126 33 H -0.000528 0.003003 -0.001160 -0.001229 -0.080456 0.009760 34 H 0.004292 -0.001879 0.000578 0.038165 -0.091434 0.117097 35 H -0.174724 0.021156 0.000179 -0.013794 -0.001738 -0.006262 36 H -0.209155 -0.000037 -0.000000 -0.000191 -0.000895 0.000656 37 H 0.016355 0.000003 0.000000 -0.000294 0.000250 -0.000193 38 H 0.000471 -0.000000 -0.000000 0.000035 0.000008 0.000008 39 H 0.000184 0.000000 -0.000000 -0.000286 -0.000092 0.000412 40 H 0.001353 0.000045 -0.000008 0.001444 0.004370 -0.009190 41 H -0.000043 -0.001496 -0.027085 -0.002148 0.017262 -0.017486 42 H 0.000025 -0.001578 -0.014455 -0.000552 0.000080 -0.000192 43 H 0.001117 -0.025202 -0.001506 0.000136 -0.001557 0.000294 44 H -0.000710 0.005369 -0.000173 0.005001 0.024481 -0.018937 45 H -0.111323 -0.004795 0.000046 0.006314 -0.112822 0.057172 46 H -0.006956 -0.001502 0.000887 -0.015061 -0.002582 0.002058 47 H -0.005882 0.000527 -0.000235 -0.001134 -0.000223 0.000610 48 H 0.002286 0.003014 -0.001602 0.006461 0.001504 -0.002236 7 8 9 10 11 12 1 S 0.000148 -0.223491 0.000066 0.007258 -0.011755 0.224887 2 F -0.000222 0.000094 0.000000 -0.002522 -0.007080 -0.086823 3 F 0.000887 -0.000028 0.000000 0.001012 -0.011317 -0.001573 4 O -0.004906 0.022763 0.000000 0.016076 -0.030410 -0.033372 5 N 0.096893 -0.015125 0.000000 0.025712 0.210954 -0.577272 6 N -0.041576 0.013254 0.000000 0.218671 -0.107405 -0.080672 7 N 6.970388 -0.000393 0.000000 0.285186 0.063635 0.070218 8 N -0.000393 7.109158 0.000041 0.002085 0.001022 0.197868 9 N 0.000000 0.000041 7.021277 0.000000 -0.000000 -0.000003 10 C 0.285186 0.002085 0.000000 5.098200 -0.293160 -0.095443 11 C 0.063635 0.001022 -0.000000 -0.293160 6.511006 -1.293461 12 C 0.070218 0.197868 -0.000003 -0.095443 -1.293461 14.702000 13 C 0.008967 0.014652 -0.000006 -0.006973 0.314333 -2.785022 14 C 0.011952 -0.328957 0.000028 -0.033159 -0.060654 0.647558 15 C 0.001476 0.132906 -0.000000 0.002742 -0.023419 -0.236164 16 C 0.004495 0.384931 -0.000197 -0.019878 0.017659 0.074030 17 C -0.000667 0.141295 -0.000238 -0.006679 0.010522 -0.056727 18 C 0.001228 -0.299742 -0.005017 0.003959 -0.017226 -0.200493 19 C -0.000004 -0.002475 -0.494509 -0.000228 0.000085 0.001483 20 C 0.000164 -0.223210 0.034829 -0.000597 -0.000843 0.007206 21 C -0.000084 -0.098574 0.004054 -0.000856 0.000529 -0.000265 22 C -0.000014 -0.029964 -0.056584 -0.000139 0.000246 0.005602 23 C 0.000001 0.019712 0.803620 -0.000164 -0.000140 0.007519 24 C -0.000032 0.044445 -0.029173 -0.000919 0.001574 -0.003943 25 C -0.000039 0.115101 0.006552 0.003544 -0.000723 0.028467 26 C -0.017383 0.033130 -0.000003 0.052361 0.255921 -2.072934 27 C -0.005426 -0.021785 0.000000 0.039937 0.007339 -1.516244 28 C 0.017876 -0.003939 0.000000 0.020204 -0.171564 0.279963 29 C -0.008963 0.000872 -0.000000 -0.001322 0.072844 -0.286305 30 C 0.004849 -0.005236 0.000000 -0.000454 -0.015990 -0.527096 31 C -0.003635 0.009594 -0.000000 -0.001100 0.011862 -0.781172 32 H -0.025729 0.000289 0.000000 0.416563 -0.037710 0.062166 33 H -0.019434 0.000101 0.000000 -0.029999 0.386491 0.137133 34 H -0.000302 0.008035 -0.000024 -0.004491 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-0.001502 0.000527 0.003014 3 F -0.001506 -0.000173 0.000046 0.000887 -0.000235 -0.001602 4 O 0.000136 0.005001 0.006314 -0.015061 -0.001134 0.006461 5 N -0.001557 0.024481 -0.112822 -0.002582 -0.000223 0.001504 6 N 0.000294 -0.018937 0.057172 0.002058 0.000610 -0.002236 7 N 0.000246 -0.005903 0.006045 -0.000071 0.000069 0.000251 8 N -0.000182 0.017722 -0.044910 -0.015967 0.012197 0.009995 9 N -0.000000 -0.000000 -0.000007 0.000001 0.000000 -0.000000 10 C -0.000150 0.001538 -0.036698 -0.001539 0.000285 0.001176 11 C 0.000741 0.040249 0.015367 0.005680 -0.001021 -0.009422 12 C 0.003461 0.476541 0.171118 -0.019933 -0.034959 0.022828 13 C 0.009172 -0.181139 -0.086489 -0.020025 -0.014608 0.010819 14 C -0.001856 0.023349 0.114106 0.010978 -0.097876 -0.162604 15 C 0.003737 0.005060 -0.085466 0.302128 0.547892 0.521405 16 C -0.003109 -0.008302 0.281526 0.052331 0.001888 -0.103201 17 C -0.000068 -0.007942 0.085383 -0.003023 0.015620 -0.011415 18 C -0.000550 0.003584 -0.123392 -0.022351 -0.041033 0.007059 19 C 0.000000 0.000074 0.001913 0.000113 -0.000022 -0.000014 20 C -0.000022 -0.001198 0.006756 -0.001924 -0.004307 0.003034 21 C -0.000015 -0.000581 -0.000441 0.002563 -0.002549 0.000259 22 C -0.000001 -0.000098 -0.001466 0.000741 -0.000311 0.000091 23 C 0.000000 0.000011 0.005067 0.001177 -0.000258 -0.000150 24 C 0.000006 0.000499 0.005949 -0.000283 0.002007 -0.001707 25 C 0.000026 0.000709 -0.016297 0.005971 0.002019 -0.002497 26 C 0.000843 -0.017246 -0.084580 0.043592 0.022415 0.006869 27 C 0.010108 -0.020422 0.013146 0.013467 -0.002198 0.030012 28 C -0.009453 -0.002151 0.006731 -0.009605 -0.009784 -0.003009 29 C -0.106865 0.007927 -0.000913 -0.001228 0.002764 0.011320 30 C 0.377724 0.042977 -0.019102 0.002512 0.004947 0.016433 31 C -0.011972 0.018413 -0.040547 -0.002331 0.016010 0.053701 32 H -0.000038 0.002268 -0.005981 -0.000135 0.000013 0.000046 33 H -0.000124 -0.021538 0.019719 0.000278 -0.000297 -0.000498 34 H 0.000066 -0.006925 0.032240 0.014305 0.000310 -0.007183 35 H -0.006687 -0.023719 0.027438 0.007739 -0.033238 -0.016521 36 H -0.000003 -0.000913 -0.000757 -0.000642 0.001360 -0.000463 37 H -0.000000 0.000226 0.000293 0.000400 -0.000403 0.000015 38 H 0.000000 -0.000008 -0.000149 -0.000044 0.000033 0.000000 39 H -0.000000 -0.000002 -0.000009 0.000307 -0.000049 -0.000026 40 H 0.000005 0.000860 -0.005094 -0.008480 0.002310 0.001230 41 H 0.001314 0.001146 -0.007882 -0.003410 -0.000110 0.000551 42 H 0.000977 -0.000083 -0.000266 -0.000143 0.000078 -0.000649 43 H 0.695858 -0.003292 0.000836 0.000353 0.000229 -0.001963 44 H -0.003292 0.765455 -0.128187 -0.003998 0.001618 0.003973 45 H 0.000836 -0.128187 0.911839 0.010895 -0.005402 -0.008563 46 H 0.000353 -0.003998 0.010895 0.680461 -0.028935 -0.052046 47 H 0.000229 0.001618 -0.005402 -0.028935 0.624205 -0.006411 48 H -0.001963 0.003973 -0.008563 -0.052046 -0.006411 0.649211 Mulliken charges: 1 1 S -0.811391 2 F -0.301030 3 F -0.297013 4 O -0.506348 5 N 0.437928 6 N -0.313835 7 N -0.411187 8 N -0.014065 9 N -0.274248 10 C 0.342376 11 C 0.194902 12 C -0.526822 13 C 0.027310 14 C -0.057025 15 C -0.457700 16 C 1.205714 17 C 0.683334 18 C -0.329584 19 C -0.823393 20 C 0.839285 21 C -0.213156 22 C -0.343351 23 C 1.185227 24 C -0.525059 25 C 0.034449 26 C 0.553084 27 C -0.310902 28 C -0.075776 29 C 0.165072 30 C -0.367776 31 C 0.194995 32 H -0.014439 33 H 0.008215 34 H 0.525750 35 H 0.078950 36 H 0.005970 37 H 0.002183 38 H 0.044890 39 H 0.061200 40 H -0.042553 41 H 0.011846 42 H 0.066800 43 H 0.067365 44 H 0.004417 45 H 0.151643 46 H 0.063278 47 H 0.031839 48 H 0.028633 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.811391 2 F -0.301030 3 F -0.297013 4 O 0.019401 5 N 0.437928 6 N -0.313835 7 N -0.411187 8 N -0.014065 9 N -0.274248 10 C 0.327937 11 C 0.203117 12 C -0.370762 13 C 0.027310 14 C 0.021924 15 C -0.333951 16 C 1.205714 17 C 0.689304 18 C -0.329584 19 C -0.823393 20 C 0.839285 21 C -0.210973 22 C -0.298461 23 C 1.185227 24 C -0.463860 25 C -0.008104 26 C 0.553084 27 C -0.299055 28 C -0.075776 29 C 0.231873 30 C -0.300411 31 C 0.194995 Electronic spatial extent (au): = 99951.7286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8795 Y= 0.5554 Z= -2.9277 Tot= 10.3191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.3952 YY= -198.5740 ZZ= -230.9994 XY= -80.4808 XZ= -75.5401 YZ= -6.6668 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9276 YY= 11.7489 ZZ= -20.6765 XY= -80.4808 XZ= -75.5401 YZ= -6.6668 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.9134 YYY= -5149.4344 ZZZ= -3871.3970 XYY= -851.0638 XXY= -1683.4233 XXZ= -1202.3671 XZZ= -872.8831 YZZ= -1568.6471 YYZ= -1213.5819 XYZ= -462.5674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4124.0264 YYYY= -94383.6513 ZZZZ= -58475.4248 XXXY= -2126.7424 XXXZ= -2724.9097 YYYX= -10190.2187 YYYZ= -27349.8522 ZZZX= -11155.6821 ZZZY= -24010.9978 XXYY= -16193.4164 XXZZ= -10747.9870 YYZZ= -21926.3252 XXYZ= -8409.2543 YYXZ= -4192.1493 ZZXY= -4649.8605 N-N= 3.119282208593D+03 E-N=-1.044547164716D+04 KE= 1.788417720045D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\22-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0,-2.961557, 7.975964,6.687834\F,0,-2.023074,10.801311,2.789513\F,0,2.366679,9.3890 51,-0.064356\O,0,1.086728,8.436993,4.451643\N,0,1.114471,11.198077,5.1 01789\N,0,2.091493,10.926235,5.993\N,0,2.730206,12.591042,4.598074\N,0 ,-0.482871,7.381291,6.490172\N,0,3.758078,4.204117,11.986493\C,0,3.034 039,11.786232,5.648968\C,0,1.514398,12.18788,4.279503\C,0,-0.113715,10 .439113,5.102064\C,0,-0.055711,9.197587,4.168441\C,0,-1.347734,8.33493 7,4.370522\C,0,-1.352036,7.10694,3.450613\C,0,-1.466692,7.890383,5.802 419\C,0,-2.180347,7.281631,8.048479\C,0,-0.859629,7.036328,7.770413\C, 0,2.978131,4.688861,11.273375\C,0,0.127339,6.443666,8.68399\C,0,-0.105 081,6.381599,10.065754\C,0,0.823503,5.805747,10.917169\C,0,2.016631,5. 283161,10.397747\C,0,2.264232,5.348879,9.020067\C,0,1.326469,5.924104, 8.176599\C,0,0.056269,9.652058,2.71714\C,0,1.174312,9.306645,1.956445\ C,0,1.280406,9.737407,0.6424\C,0,0.304995,10.513589,0.034951\C,0,-0.81 4915,10.866133,0.781477\C,0,-0.918333,10.434429,2.093903\H,0,3.97374,1 1.83809,6.182007\H,0,0.894725,12.57836,3.484233\H,0,0.938636,8.021952, 5.322107\H,0,-2.212217,8.961757,4.133339\H,0,-2.730398,7.073626,8.9548 54\H,0,-1.012227,6.804159,10.485761\H,0,0.637305,5.764852,11.985029\H, 0,3.188312,4.946599,8.618761\H,0,1.513932,5.969513,7.109688\H,0,1.9565 06,8.704829,2.401816\H,0,0.423443,10.832039,-0.994594\H,0,-1.610089,11 .470834,0.359339\H,0,-0.93721,11.09442,4.812067\H,0,-0.271816,10.11479 9,6.132281\H,0,-0.462534,6.499242,3.630766\H,0,-2.238534,6.494185,3.63 4458\H,0,-1.357612,7.41236,2.401444\\Version=ES64L-G16RevA.03\HF=-1794 .5944718\RMSD=2.647e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 1 days 7 hours 57 minutes 56.9 seconds. Elapsed time: 0 days 8 hours 0 minutes 16.3 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 22 21:44:05 2024.