Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_tetrahydrofuran_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-49381.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= 49383. 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 13-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent= tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=20/2; 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 -2.97702 7.92675 6.67159 F -1.99546 10.81631 2.82183 F 2.36177 9.38482 -0.06006 O 1.0853 8.42042 4.46355 N 1.1266 11.1941 5.09134 N 2.13627 10.91566 5.94688 N 2.71231 12.61044 4.57261 N -0.49102 7.38183 6.48971 N 3.76694 4.25444 11.99319 C 3.05921 11.78819 5.59674 C 1.49162 12.20375 4.28279 C -0.1025 10.42793 5.11335 C -0.05545 9.19159 4.17669 C -1.34997 8.33717 4.37202 C -1.36481 7.11493 3.44328 C -1.47635 7.87874 5.80189 C -2.19304 7.2305 8.03338 C -0.87362 7.01439 7.76543 C 2.98441 4.72318 11.28101 C 0.12173 6.43206 8.68293 C -0.11434 6.37323 10.06059 C 0.81785 5.81166 10.91494 C 2.01377 5.30344 10.39895 C 2.26484 5.36437 9.02576 C 1.32352 5.92511 8.17937 C 0.0665 9.65069 2.72707 C 1.17579 9.2993 1.96218 C 1.27832 9.73998 0.65453 C 0.31316 10.52916 0.05592 C -0.79874 10.88714 0.80762 C -0.89847 10.44565 2.11352 H 4.01414 11.83864 6.1008 H 0.84444 12.6067 3.51727 H 0.92208 7.98223 5.3211 H -2.20782 8.97085 4.1383 H -2.74323 7.00518 8.93411 H -1.02758 6.78428 10.47524 H 0.62838 5.77205 11.98117 H 3.19264 4.97062 8.62739 H 1.51297 5.96732 7.11409 H 1.95278 8.68401 2.39445 H 0.43251 10.8528 -0.97079 H -1.58897 11.5029 0.39528 H -0.92884 11.08223 4.83649 H -0.24372 10.10445 6.14392 H -0.48051 6.4995 3.61646 H -2.25385 6.50829 3.62732 H -1.37392 7.42404 2.39678 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926747 6.671590 2 9 0 -1.995458 10.816310 2.821832 3 9 0 2.361770 9.384825 -0.060057 4 8 0 1.085296 8.420424 4.463546 5 7 0 1.126597 11.194103 5.091339 6 7 0 2.136275 10.915664 5.946882 7 7 0 2.712311 12.610437 4.572607 8 7 0 -0.491015 7.381825 6.489713 9 7 0 3.766937 4.254444 11.993186 10 6 0 3.059211 11.788185 5.596741 11 6 0 1.491622 12.203747 4.282791 12 6 0 -0.102500 10.427927 5.113353 13 6 0 -0.055452 9.191595 4.176692 14 6 0 -1.349968 8.337171 4.372016 15 6 0 -1.364813 7.114934 3.443277 16 6 0 -1.476354 7.878739 5.801885 17 6 0 -2.193038 7.230500 8.033378 18 6 0 -0.873618 7.014389 7.765433 19 6 0 2.984406 4.723180 11.281007 20 6 0 0.121734 6.432064 8.682928 21 6 0 -0.114338 6.373228 10.060591 22 6 0 0.817854 5.811658 10.914940 23 6 0 2.013768 5.303441 10.398953 24 6 0 2.264837 5.364366 9.025764 25 6 0 1.323523 5.925105 8.179374 26 6 0 0.066499 9.650688 2.727068 27 6 0 1.175788 9.299299 1.962184 28 6 0 1.278316 9.739977 0.654530 29 6 0 0.313159 10.529160 0.055919 30 6 0 -0.798741 10.887135 0.807622 31 6 0 -0.898466 10.445645 2.113522 32 1 0 4.014141 11.838636 6.100800 33 1 0 0.844443 12.606700 3.517265 34 1 0 0.922081 7.982230 5.321101 35 1 0 -2.207821 8.970853 4.138295 36 1 0 -2.743232 7.005182 8.934105 37 1 0 -1.027581 6.784278 10.475240 38 1 0 0.628377 5.772048 11.981173 39 1 0 3.192641 4.970623 8.627392 40 1 0 1.512973 5.967322 7.114088 41 1 0 1.952781 8.684006 2.394445 42 1 0 0.432508 10.852804 -0.970791 43 1 0 -1.588966 11.502896 0.395283 44 1 0 -0.928835 11.082233 4.836486 45 1 0 -0.243721 10.104455 6.143920 46 1 0 -0.480506 6.499500 3.616459 47 1 0 -2.253847 6.508291 3.627321 48 1 0 -1.373923 7.424038 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912603 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649898 4.233974 4.798170 0.000000 5 N 5.478362 3.878223 5.597859 2.844139 0.000000 6 N 5.966957 5.181412 6.203034 3.087242 1.352380 7 N 7.662318 5.333591 5.655884 4.496141 2.188509 8 N 2.551513 5.245225 7.419561 2.769259 4.370993 9 N 9.342703 12.664005 13.174823 9.013438 10.137345 10 C 7.245829 5.847593 6.185623 4.064761 2.084073 11 C 6.630823 4.027296 5.250125 3.809371 1.344014 12 C 4.116655 2.997532 5.824505 2.421400 1.448513 13 C 4.044736 2.870360 4.881633 1.406519 2.498771 14 C 2.846713 2.994304 5.875189 2.438405 3.848748 15 C 3.698681 3.805797 5.595818 2.957750 5.055972 16 C 1.735131 4.216575 7.166719 2.940514 4.274561 17 C 1.718676 6.329082 9.533681 4.990701 5.948590 18 C 2.540310 6.336586 8.793463 4.088611 5.349920 19 C 8.188292 11.553481 12.277554 7.984611 9.145288 20 C 3.985199 7.619486 9.496123 4.762900 6.048659 21 C 4.700391 8.699381 10.845660 6.079231 7.033791 22 C 6.072945 9.922684 11.644817 6.964027 7.936017 23 C 6.758912 10.192074 11.232528 6.768065 7.978580 24 C 6.291658 9.293147 9.936077 5.616462 7.124684 25 C 4.977411 7.977642 8.996435 4.482270 6.110408 26 C 5.272021 2.370511 3.620362 2.359418 3.015910 27 C 6.427144 3.618994 2.345917 2.652814 3.658458 28 C 7.589510 4.071030 1.345600 4.035725 4.671485 29 C 7.833576 3.614200 2.349417 4.946730 5.143859 30 C 6.920614 2.343969 3.605362 4.795836 4.706526 31 C 5.607245 1.357382 4.059424 3.682315 3.678106 32 H 8.031498 6.921854 6.834302 4.789875 3.126075 33 H 6.815811 3.428434 5.047771 4.298647 2.133717 34 H 4.126725 4.773928 5.744287 0.976757 3.226569 35 H 2.845945 2.276815 6.219220 3.354606 4.119402 36 H 2.454162 7.241805 10.612196 6.053630 6.876735 37 H 4.424171 8.704523 11.368510 6.578882 7.285151 38 H 6.770026 10.780659 12.690470 7.983570 8.781612 39 H 7.115371 9.736167 9.779944 5.803417 7.450095 40 H 4.918857 7.365136 7.991754 3.636755 5.617832 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865250 4.503370 2.589682 5.989543 6.111274 43 H 7.355784 2.554364 4.505760 5.762298 5.433468 44 H 4.185659 2.295045 6.138844 3.358725 2.074190 45 H 3.534367 3.822511 6.767258 2.725051 2.042800 46 H 4.195643 4.643421 5.469955 2.619015 5.176616 47 H 3.435486 4.390285 6.570778 3.937690 5.960502 48 H 4.593110 3.474836 4.882225 3.363344 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436816 6.424560 0.000000 9 N 9.142686 11.224965 7.628819 0.000000 10 C 1.317461 1.358414 5.728657 9.908211 0.000000 11 C 2.200894 1.318890 5.661474 11.305692 2.087221 12 C 2.438190 3.602626 3.365122 10.020805 3.475684 13 C 3.302977 4.416530 2.969015 10.004184 4.296504 14 C 4.613320 5.899419 2.476919 10.046572 5.731519 15 C 5.742056 6.935336 3.180491 10.373919 6.785917 16 C 4.721761 6.437779 1.300355 8.885934 5.991427 17 C 6.056142 8.061210 2.302756 7.749728 7.368569 18 C 5.252288 7.373519 1.381613 6.857546 6.554349 19 C 8.216999 10.357871 6.488717 1.157267 9.068118 20 C 5.625566 7.859906 2.467326 5.383989 6.844074 21 C 6.528521 8.775573 3.729655 4.825812 7.701891 22 C 7.243667 9.488812 4.874546 3.504942 8.308177 23 C 7.164705 9.371577 5.086824 2.591443 8.136713 24 C 6.349248 8.516830 4.253988 3.506255 7.324935 25 C 5.527229 7.722122 2.875680 4.827685 6.637644 26 C 4.031295 4.377950 4.429002 11.343440 4.664787 27 C 4.406017 4.487633 5.191672 11.523264 4.790808 28 C 5.488836 5.064307 6.537643 12.839370 5.638457 29 C 6.178720 5.521604 7.207366 13.921170 6.310836 30 C 5.918372 5.428846 6.683416 13.782411 6.215412 31 C 4.911743 4.875565 5.357617 12.558054 5.440444 32 H 2.098082 2.150770 6.349082 9.607356 1.080977 33 H 3.229779 2.145388 6.157777 12.253260 3.146329 34 H 3.235878 5.018512 1.929503 8.155140 4.373625 35 H 5.091606 6.135381 3.316866 10.938078 6.148662 36 H 6.930004 8.955696 3.345055 7.701093 8.226996 37 H 6.898142 9.097912 4.065635 5.629531 8.095722 38 H 8.071134 10.295300 5.830999 3.486234 9.102957 39 H 6.606403 8.662491 4.894169 3.488739 7.462024 40 H 5.122203 7.213079 2.531132 5.640913 6.210929 41 H 4.199259 4.553914 4.943585 10.726044 4.595086 42 H 7.124674 6.246282 8.280079 14.923856 7.134913 43 H 6.711372 6.097349 7.438468 14.687992 6.981555 44 H 3.264295 3.957649 4.076502 10.949307 4.120785 45 H 2.522155 4.181757 2.755620 9.193580 3.747494 46 H 5.637457 6.960736 3.005694 9.656635 6.664931 47 H 6.639162 7.924170 3.473316 10.550704 7.744965 48 H 6.092306 6.951999 4.187295 11.338688 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387884 1.551794 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895763 3.918994 2.562195 1.535135 0.000000 16 C 5.460973 2.976560 2.526619 1.506870 2.481707 17 C 7.237182 4.808371 4.825888 3.916766 4.665655 18 C 6.682259 4.390944 4.276527 3.673138 4.351139 19 C 10.351923 8.950591 8.926296 8.920868 9.277187 20 C 7.385806 5.362748 5.287019 4.937540 5.489087 21 C 8.364032 6.396553 6.524333 6.143593 6.775150 22 C 9.235701 7.470971 7.588849 7.340812 7.892294 23 C 9.235491 7.660060 7.623381 7.539377 7.942150 24 C 8.358875 6.822822 6.598858 6.600133 6.884984 25 C 7.391411 5.631113 5.347242 5.240381 5.574357 26 C 3.312002 2.515356 1.525467 2.537235 2.998609 27 C 3.731057 3.582972 2.536059 3.621108 3.663296 28 C 4.390893 4.718160 3.805954 4.763974 4.653396 29 C 4.696750 5.075496 4.348071 5.118545 5.093793 30 C 4.365321 4.385766 3.844212 4.417134 4.636444 31 C 3.675482 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462273 5.222126 6.634954 7.636029 33 H 1.080390 2.862036 3.592714 4.875953 5.919948 34 H 4.384481 2.659767 1.930753 2.487760 3.083555 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160502 5.769471 5.885367 4.952579 5.662268 37 H 8.606013 6.548419 6.812629 6.305930 7.047806 38 H 10.068616 8.329366 8.548149 8.270005 8.869713 39 H 8.607387 7.279326 6.940853 7.076522 7.227967 40 H 6.849065 5.148756 4.635104 4.618612 4.803490 41 H 4.020833 3.828564 2.732590 3.865130 3.816866 42 H 5.526924 6.122382 5.430866 6.168567 6.056899 43 H 5.009384 5.062146 4.689652 5.088550 5.347403 44 H 2.724515 1.089771 2.184637 2.815750 4.227360 45 H 3.298825 1.089333 2.176866 2.736187 4.181812 46 H 6.072209 4.220914 2.782428 2.168840 1.091215 47 H 6.848094 4.711702 3.512103 2.171721 1.091911 48 H 5.883368 4.244957 2.833853 2.176226 1.091234 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226723 0.000000 21 C 4.717863 3.027458 2.501069 3.716758 1.398981 22 C 5.973236 4.402497 3.771874 2.452088 2.418959 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763098 2.452554 2.418761 25 C 4.160343 3.753874 2.487029 3.717968 1.398167 26 C 3.869716 6.254578 5.763594 10.293901 6.770145 27 C 4.878027 7.244882 6.564951 10.538142 7.382443 28 C 6.127616 8.532009 7.913570 11.874385 8.759860 29 C 6.575957 8.988995 8.555622 12.916949 9.552388 30 C 5.869606 8.217457 7.963347 12.727857 9.094799 31 C 4.530671 6.859867 6.611976 11.483296 7.765741 32 H 6.776110 7.968616 7.066438 8.861411 7.144875 33 H 5.741011 7.650170 7.229980 11.269650 8.082853 34 H 2.448337 4.198275 3.183710 7.098949 3.787539 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742279 2.723914 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673249 3.401377 40 H 3.783050 4.021844 2.686339 4.590884 2.147741 41 H 4.900823 7.148291 6.294733 9.783832 6.925965 42 H 7.639238 10.054334 9.631251 13.935244 10.622326 43 H 6.509880 8.772615 8.658957 13.615406 9.865338 44 H 3.390302 5.162768 5.012897 9.863207 6.125592 45 H 2.567135 3.953417 3.546066 8.109783 4.479573 46 H 2.769495 4.793360 4.199242 8.596873 5.102583 47 H 2.685396 4.465268 4.391485 9.444831 5.586444 48 H 3.436861 5.699095 5.407457 10.257642 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397281 0.000000 25 C 2.409821 2.784222 2.406125 1.384513 0.000000 26 C 8.034613 9.074356 9.030406 7.929616 6.722181 27 C 8.706923 9.614759 9.372735 8.158669 7.075342 28 C 10.087045 10.996351 10.732079 9.497197 8.436739 29 C 10.841955 11.850227 11.712325 10.532913 9.391948 30 C 10.318004 11.425048 11.449082 10.364572 9.136108 31 C 8.964114 10.093788 10.177020 9.143575 7.884610 32 H 7.911698 8.349650 8.073685 7.316533 6.821271 33 H 9.087934 10.044844 10.102601 9.209369 8.161402 34 H 5.111342 6.001107 5.843995 4.730828 3.544382 35 H 6.797346 8.065863 8.394496 7.543127 6.170680 36 H 2.929065 4.246121 5.260300 5.270810 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145152 1.083662 2.154605 3.402741 3.867859 39 H 3.867489 3.402915 2.153819 1.083768 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082824 41 H 8.269369 9.062962 8.689309 7.422384 6.439946 42 H 11.918768 12.916356 12.750172 11.550389 10.430803 43 H 11.041114 12.200252 12.307979 11.270251 10.009317 44 H 7.080212 8.232708 8.543675 7.774548 6.545532 45 H 5.411017 6.505204 6.800831 6.088213 4.905741 46 H 6.455762 7.444910 7.324902 6.171387 4.940106 47 H 6.781055 7.939146 8.094393 7.132339 5.818837 48 H 7.837399 8.942191 8.944731 7.837494 6.554499 26 27 28 29 30 26 C 0.000000 27 C 1.392496 0.000000 28 C 2.402475 1.383715 0.000000 29 C 2.822692 2.427042 1.382994 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713854 2.389297 1.382112 32 H 5.634985 5.624289 6.446004 7.207814 7.217127 33 H 3.157153 3.669737 4.074506 4.071775 3.605430 34 H 3.200747 3.616816 4.999346 5.880457 5.636594 35 H 2.761570 4.036353 4.988118 5.044745 4.092802 36 H 7.308940 8.320419 9.602256 10.029064 9.213595 37 H 8.333516 9.146162 10.511882 11.152756 10.504696 38 H 10.049777 10.635850 12.019140 12.842942 12.371298 39 H 8.154115 8.199398 9.485668 10.614090 10.587023 40 H 5.908081 6.144744 7.484242 8.489268 8.325869 41 H 2.145500 1.081274 2.144127 3.400244 3.865573 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407119 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983705 4.915478 4.970137 4.035682 45 H 3.460783 4.488897 5.708138 6.128152 5.421873 46 H 3.319671 3.649494 4.729394 5.435578 5.219404 47 H 4.008631 4.724913 5.635375 5.959179 5.407616 48 H 2.672429 3.194761 3.928532 4.238825 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478620 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004062 4.964431 0.000000 35 H 2.826504 7.126599 4.787628 3.488939 0.000000 36 H 7.858772 8.777926 8.578495 5.238601 5.210597 37 H 9.129108 8.372647 9.263827 5.639275 6.806684 38 H 11.024713 9.101960 10.881034 7.023370 8.932363 39 H 9.441585 7.363975 9.483517 5.015653 8.082006 40 H 7.132747 6.461805 7.580594 2.761125 5.632127 41 H 3.363317 5.285637 4.228081 3.181218 4.520387 42 H 3.383823 7.987951 4.836165 6.933093 6.051102 43 H 2.132350 8.003777 4.109335 6.554703 4.561180 44 H 2.796551 5.157872 2.684932 3.642905 2.565385 45 H 4.097464 4.597677 3.787433 2.557335 3.027420 46 H 4.243297 7.408115 6.250058 2.659237 3.059986 47 H 4.430734 8.591761 6.841206 3.889461 2.515437 48 H 3.071873 7.889214 5.747750 3.759640 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708820 2.456551 0.000000 39 H 6.282364 4.951178 4.297159 0.000000 40 H 4.743933 4.291757 4.950673 2.470786 0.000000 41 H 8.224241 8.819908 10.106379 7.360441 5.463409 42 H 11.090378 12.235048 13.914231 11.590665 9.507923 43 H 9.719735 11.143879 13.114575 11.545647 9.241588 44 H 6.058454 7.090678 9.037119 8.289108 6.108372 45 H 4.861911 5.513469 7.321464 6.658262 4.598159 46 H 5.801121 6.886455 8.469194 6.398353 4.060860 47 H 5.352416 6.962319 8.867701 7.551779 5.161310 48 H 6.692318 8.111154 9.929700 8.105142 5.719198 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969117 4.509658 0.000000 45 H 4.571746 7.185849 6.067302 1.770541 0.000000 46 H 3.490884 6.389657 6.052985 4.763497 4.409062 47 H 4.893816 6.872695 5.986169 4.913113 4.827657 48 H 3.557314 5.134212 4.548549 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 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): 0.2301521 0.0724438 0.0654632 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 3121.4752171320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.84D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3158 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2428 612. Error on total polarization charges = 0.02018 SCF Done: E(RCAM-B3LYP) = -1795.21146222 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0029 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 0.12128542D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3158 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2428 612. 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 2 was old state 7 New state 4 was old state 2 New state 5 was old state 9 New state 6 was old state 13 New state 7 was old state 17 New state 8 was old state 4 New state 9 was old state 8 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 10 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 162 NMult 150 NNew 12 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8876 1.0482 -1.4649 6.8076 0.7544 2 -0.0607 -0.1728 0.6725 0.4858 0.0584 3 0.1662 -0.6444 1.1584 1.7848 0.2283 4 -0.1118 -0.0418 0.0138 0.0144 0.0019 5 0.0911 0.1230 -0.3460 0.1431 0.0201 6 -0.0447 0.0645 0.2133 0.0516 0.0073 7 0.7313 -0.4814 0.3183 0.8678 0.1250 8 0.7281 -0.0918 -1.2060 1.9931 0.2917 9 0.0573 -0.1018 0.3712 0.1514 0.0224 10 -0.4214 -0.0422 0.3621 0.3105 0.0473 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3137 -0.1737 0.2430 0.1876 0.7526 2 0.0114 0.0312 -0.1210 0.0158 0.0582 3 -0.0307 0.1242 -0.2241 0.0666 0.2312 4 0.0228 0.0076 -0.0016 0.0006 0.0020 5 -0.0194 -0.0266 0.0727 0.0064 0.0201 6 0.0104 -0.0110 -0.0442 0.0022 0.0068 7 -0.1585 0.1046 -0.0689 0.0408 0.1258 8 -0.1600 0.0214 0.2663 0.0970 0.2945 9 -0.0126 0.0226 -0.0817 0.0073 0.0221 10 0.0961 0.0102 -0.0828 0.0162 0.0472 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7517 5.0052 -3.7659 2 -2.0795 -0.1850 -0.2748 3 -4.9900 -1.2714 0.1701 4 -0.3966 -0.7274 -0.7700 5 0.8044 -0.0318 -0.4638 6 -0.0352 0.4441 -0.0901 7 -2.7969 -3.0908 1.7080 8 2.7286 -3.6844 1.9568 9 -1.5402 -0.3205 0.1431 10 -0.8525 1.8134 -1.4702 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0322 -4.2087 8.2231 3.5380 5.6722 -0.0425 2 -0.1103 0.9178 -3.5228 0.2366 0.0210 -1.1544 3 -1.0193 3.7197 -3.7996 -0.0049 -0.5497 -2.2188 4 -0.5099 -0.2003 -1.2218 0.9049 -0.2799 1.0345 5 -0.1033 -0.8037 2.0437 -0.4357 -0.1676 0.7638 6 0.0176 -0.3484 -1.6457 0.1155 0.1467 -0.5324 7 -0.6989 2.4724 -1.8210 -1.5252 -2.9620 0.9051 8 -0.0853 0.3189 8.5420 -1.8596 -2.2791 3.6126 9 -0.0844 0.6033 -0.8467 -0.3642 -0.0495 -1.4485 10 0.1809 0.6958 -2.6109 1.1529 1.3636 -1.2150 <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 1 128.5940 34.5698 -77.4869 28.5590 89.69 2 -3.5414 49.2792 -30.6432 5.0315 89.17 3 -233.2837 335.4741 -259.8677 -52.5591 91.84 4 -6.5837 31.5992 -73.4916 -16.1587 119.17 5 -115.6968 -54.3128 7.5667 -54.1476 130.80 6 -7.3194 5.2621 -2.2300 -1.4291 93.48 7 -42.6479 125.9005 -75.7206 2.5107 89.86 8 -6.6811 3.0192 22.5121 6.2834 89.78 9 19.0155 -5.9373 -11.5007 0.5258 89.79 10 47.7149 28.6627 103.8326 60.0701 79.39 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 7677.5555 -3710.0373 -3901.2781 22.0800 2 -89.2884 -22.6131 130.6834 6.2606 3 586.5674 -579.3869 -139.3232 -44.0476 4 -31.3545 -21.4900 7.4969 -15.1159 5 -51.8436 2.7666 -113.4724 -54.1831 6 -1.1139 -20.2705 13.5944 -2.5966 7 1446.3438 -1052.1965 -384.4680 3.2264 8 -1404.9991 -239.1091 1668.8652 8.2524 9 62.4328 -23.0806 -37.5641 0.5960 10 -254.0241 54.1697 376.4814 58.8757 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5922 -0.1820 -0.3560 1.1302 0.7535 2 -0.0007 -0.0054 -0.0814 0.0875 0.0583 3 -0.0051 -0.0800 -0.2596 0.3447 0.2298 4 -0.0025 -0.0003 -0.0000 0.0029 0.0019 5 -0.0018 -0.0033 -0.0251 0.0302 0.0201 6 -0.0005 -0.0007 -0.0094 0.0106 0.0071 7 -0.1159 -0.0503 -0.0219 0.1881 0.1254 8 -0.1165 -0.0020 -0.3212 0.4396 0.2931 9 -0.0007 -0.0023 -0.0303 0.0334 0.0222 10 -0.0405 -0.0004 -0.0300 0.0709 0.0473 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5231 eV 274.11 nm f=0.7544 =0.000 113 -> 114 0.68486 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04524223 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 4.9086 eV 252.59 nm f=0.0584 =0.000 109 -> 114 0.49083 113 -> 115 0.36544 113 -> 116 -0.16671 113 -> 117 0.14021 113 -> 118 -0.16628 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2221 eV 237.42 nm f=0.2283 =0.000 108 -> 115 0.10163 109 -> 114 -0.21711 110 -> 120 0.12315 112 -> 115 -0.12519 112 -> 116 -0.31466 113 -> 115 0.44158 113 -> 117 -0.13980 113 -> 118 0.19247 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2665 eV 235.42 nm f=0.0019 =0.000 109 -> 114 -0.13875 110 -> 120 -0.21770 112 -> 115 0.21314 112 -> 116 0.45314 113 -> 115 0.26663 113 -> 116 -0.11958 113 -> 118 0.14440 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7363 eV 216.14 nm f=0.0201 =0.000 103 -> 114 0.11124 103 -> 115 0.13618 105 -> 115 -0.14508 107 -> 114 0.31976 107 -> 115 0.39957 107 -> 117 -0.11507 107 -> 118 0.17554 112 -> 114 0.10124 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7905 eV 214.12 nm f=0.0073 =0.000 107 -> 115 0.10300 113 -> 118 0.26889 113 -> 119 0.23344 113 -> 122 -0.24688 113 -> 124 -0.26034 113 -> 125 0.21180 113 -> 127 -0.10155 113 -> 131 -0.18101 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8813 eV 210.81 nm f=0.1250 =0.000 104 -> 115 0.17124 106 -> 114 0.12269 108 -> 114 0.44086 109 -> 114 -0.18684 110 -> 114 0.17465 111 -> 114 0.15496 112 -> 114 -0.15739 113 -> 117 0.17648 113 -> 118 -0.15955 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9737 eV 207.55 nm f=0.2917 =0.000 108 -> 114 -0.24546 109 -> 114 -0.31840 113 -> 115 0.11280 113 -> 116 -0.13936 113 -> 117 0.38364 113 -> 118 -0.19448 113 -> 119 0.15239 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0371 eV 205.37 nm f=0.0224 =0.000 110 -> 115 0.19445 110 -> 116 0.40156 112 -> 115 -0.10667 112 -> 120 0.41787 112 -> 123 -0.14553 113 -> 116 0.10600 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2176 eV 199.41 nm f=0.0473 =0.000 109 -> 114 0.10201 113 -> 116 0.13552 113 -> 117 0.37579 113 -> 118 0.38016 113 -> 121 0.16129 113 -> 131 0.16669 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97410 -24.78403 -24.77621 -19.20363 -14.48315 Alpha occ. eigenvalues -- -14.41958 -14.41097 -14.40078 -14.38782 -10.34927 Alpha occ. eigenvalues -- -10.34581 -10.34105 -10.33646 -10.31973 -10.30702 Alpha occ. eigenvalues -- -10.30310 -10.30217 -10.30211 -10.29822 -10.29317 Alpha occ. eigenvalues -- -10.28915 -10.28505 -10.28389 -10.27918 -10.27856 Alpha occ. eigenvalues -- -10.27437 -10.27219 -10.27154 -10.26874 -10.26865 Alpha occ. eigenvalues -- -10.24406 -8.06250 -6.02622 -6.02236 -6.01965 Alpha occ. eigenvalues -- -1.32949 -1.32365 -1.17904 -1.13207 -1.07852 Alpha occ. eigenvalues -- -1.00996 -1.00062 -0.97704 -0.97644 -0.93936 Alpha occ. eigenvalues -- -0.92020 -0.90528 -0.89453 -0.87125 -0.85896 Alpha occ. eigenvalues -- -0.85111 -0.83329 -0.82278 -0.76459 -0.74936 Alpha occ. eigenvalues -- -0.73395 -0.72434 -0.71594 -0.71327 -0.69462 Alpha occ. eigenvalues -- -0.68179 -0.67683 -0.64830 -0.64667 -0.63183 Alpha occ. eigenvalues -- -0.62514 -0.62206 -0.60746 -0.60185 -0.58493 Alpha occ. eigenvalues -- -0.57425 -0.56963 -0.56223 -0.55763 -0.55321 Alpha occ. eigenvalues -- -0.54318 -0.53974 -0.53035 -0.52753 -0.52441 Alpha occ. eigenvalues -- -0.51550 -0.51367 -0.51239 -0.50670 -0.50215 Alpha occ. eigenvalues -- -0.49608 -0.48697 -0.48302 -0.47923 -0.47043 Alpha occ. eigenvalues -- -0.46170 -0.45768 -0.45490 -0.44837 -0.44470 Alpha occ. eigenvalues -- -0.44024 -0.43767 -0.43150 -0.42614 -0.41763 Alpha occ. eigenvalues -- -0.41389 -0.41168 -0.37712 -0.36811 -0.36388 Alpha occ. eigenvalues -- -0.36107 -0.35929 -0.35468 -0.33829 -0.33438 Alpha occ. eigenvalues -- -0.33145 -0.31324 -0.29504 Alpha virt. eigenvalues -- -0.03750 -0.00466 0.00384 0.01024 0.01343 Alpha virt. eigenvalues -- 0.01742 0.02200 0.02235 0.02670 0.02804 Alpha virt. eigenvalues -- 0.02930 0.03611 0.03876 0.04468 0.04511 Alpha virt. eigenvalues -- 0.04690 0.04839 0.05052 0.05645 0.05888 Alpha virt. eigenvalues -- 0.06205 0.06484 0.06620 0.06781 0.07282 Alpha virt. eigenvalues -- 0.07472 0.07558 0.07773 0.08119 0.08688 Alpha virt. eigenvalues -- 0.08883 0.09185 0.09550 0.09911 0.10136 Alpha virt. eigenvalues -- 0.10281 0.10687 0.10825 0.11257 0.11600 Alpha virt. eigenvalues -- 0.11843 0.12129 0.12438 0.12489 0.12719 Alpha virt. eigenvalues -- 0.12869 0.13108 0.13209 0.13569 0.13895 Alpha virt. eigenvalues -- 0.14202 0.14296 0.14446 0.14579 0.14631 Alpha virt. eigenvalues -- 0.14849 0.14955 0.15129 0.15491 0.15538 Alpha virt. eigenvalues -- 0.15720 0.15967 0.16190 0.16639 0.16710 Alpha virt. eigenvalues -- 0.16884 0.17045 0.17180 0.17228 0.17571 Alpha virt. eigenvalues -- 0.17941 0.18229 0.18499 0.18545 0.18693 Alpha virt. eigenvalues -- 0.18908 0.19121 0.19427 0.19703 0.19991 Alpha virt. eigenvalues -- 0.20225 0.20387 0.20615 0.20874 0.20893 Alpha virt. eigenvalues -- 0.21192 0.21573 0.21661 0.21958 0.22222 Alpha virt. eigenvalues -- 0.22628 0.22698 0.22971 0.23291 0.23469 Alpha virt. eigenvalues -- 0.23591 0.23845 0.24063 0.24342 0.24640 Alpha virt. eigenvalues -- 0.24822 0.24909 0.25316 0.25719 0.26011 Alpha virt. eigenvalues -- 0.26172 0.26350 0.26383 0.26724 0.27039 Alpha virt. eigenvalues -- 0.27477 0.27594 0.27703 0.27826 0.28209 Alpha virt. eigenvalues -- 0.28338 0.28624 0.28821 0.29143 0.29301 Alpha virt. eigenvalues -- 0.29476 0.29604 0.29899 0.30065 0.30275 Alpha virt. eigenvalues -- 0.30368 0.30638 0.30796 0.30898 0.31249 Alpha virt. eigenvalues -- 0.31393 0.31719 0.31756 0.31979 0.32301 Alpha virt. eigenvalues -- 0.32543 0.32667 0.32928 0.33151 0.33446 Alpha virt. eigenvalues -- 0.33602 0.33850 0.34183 0.34475 0.34716 Alpha virt. eigenvalues -- 0.34842 0.35282 0.35714 0.35853 0.35949 Alpha virt. eigenvalues -- 0.36742 0.36890 0.36929 0.37090 0.37549 Alpha virt. eigenvalues -- 0.37618 0.37887 0.38133 0.38678 0.38869 Alpha virt. eigenvalues -- 0.39371 0.39537 0.39690 0.40201 0.40441 Alpha virt. eigenvalues -- 0.40597 0.41492 0.41637 0.41910 0.42118 Alpha virt. eigenvalues -- 0.42732 0.42883 0.43062 0.43773 0.44135 Alpha virt. eigenvalues -- 0.44369 0.44830 0.45024 0.45061 0.45417 Alpha virt. eigenvalues -- 0.45702 0.45827 0.45895 0.46674 0.46941 Alpha virt. eigenvalues -- 0.47152 0.47433 0.48326 0.48620 0.48893 Alpha virt. eigenvalues -- 0.49146 0.49468 0.49690 0.50176 0.50450 Alpha virt. eigenvalues -- 0.50638 0.51234 0.51298 0.51529 0.51874 Alpha virt. eigenvalues -- 0.52192 0.52273 0.52868 0.53174 0.53715 Alpha virt. eigenvalues -- 0.53769 0.54032 0.54235 0.54809 0.55296 Alpha virt. eigenvalues -- 0.55437 0.55809 0.56050 0.56380 0.56737 Alpha virt. eigenvalues -- 0.57460 0.58012 0.58296 0.58553 0.58948 Alpha virt. eigenvalues -- 0.59639 0.59663 0.60226 0.60621 0.60713 Alpha virt. eigenvalues -- 0.61005 0.61391 0.62359 0.62427 0.62599 Alpha virt. eigenvalues -- 0.63069 0.63678 0.63966 0.64137 0.64182 Alpha virt. eigenvalues -- 0.64550 0.65100 0.65179 0.65671 0.66183 Alpha virt. eigenvalues -- 0.66575 0.66693 0.67125 0.67693 0.67923 Alpha virt. eigenvalues -- 0.68250 0.68373 0.68799 0.69200 0.69481 Alpha virt. eigenvalues -- 0.69823 0.70286 0.70345 0.70930 0.71132 Alpha virt. eigenvalues -- 0.71598 0.71964 0.72126 0.72175 0.72576 Alpha virt. eigenvalues -- 0.72972 0.73175 0.73728 0.74031 0.74273 Alpha virt. eigenvalues -- 0.74630 0.75184 0.75403 0.75694 0.76458 Alpha virt. eigenvalues -- 0.76624 0.77254 0.77536 0.77833 0.78192 Alpha virt. eigenvalues -- 0.78431 0.78673 0.78796 0.79036 0.79446 Alpha virt. eigenvalues -- 0.79691 0.80021 0.80422 0.80671 0.80869 Alpha virt. eigenvalues -- 0.81121 0.81400 0.82173 0.82260 0.82468 Alpha virt. eigenvalues -- 0.82625 0.83192 0.83457 0.83848 0.84119 Alpha virt. eigenvalues -- 0.84182 0.84777 0.85303 0.85476 0.86137 Alpha virt. eigenvalues -- 0.86336 0.86746 0.86944 0.86979 0.87567 Alpha virt. eigenvalues -- 0.87817 0.88124 0.88572 0.88771 0.88954 Alpha virt. eigenvalues -- 0.89682 0.89950 0.90339 0.90661 0.91328 Alpha virt. eigenvalues -- 0.91772 0.92098 0.92244 0.92581 0.92840 Alpha virt. eigenvalues -- 0.93459 0.93669 0.93914 0.94088 0.94399 Alpha virt. eigenvalues -- 0.94685 0.94823 0.94961 0.95492 0.95979 Alpha virt. eigenvalues -- 0.96247 0.96510 0.97303 0.97535 0.97813 Alpha virt. eigenvalues -- 0.98091 0.98428 0.98625 0.99327 0.99428 Alpha virt. eigenvalues -- 0.99846 1.00052 1.00395 1.00771 1.01027 Alpha virt. eigenvalues -- 1.01661 1.02037 1.02674 1.02753 1.02979 Alpha virt. eigenvalues -- 1.03563 1.03987 1.04257 1.04709 1.04870 Alpha virt. eigenvalues -- 1.05166 1.05490 1.05895 1.06424 1.07008 Alpha virt. eigenvalues -- 1.07632 1.07658 1.07954 1.08563 1.08917 Alpha virt. eigenvalues -- 1.09356 1.10028 1.10445 1.10676 1.11095 Alpha virt. eigenvalues -- 1.11333 1.12379 1.12544 1.13099 1.13483 Alpha virt. eigenvalues -- 1.14128 1.14757 1.15248 1.15374 1.16092 Alpha virt. eigenvalues -- 1.16171 1.16683 1.16954 1.17329 1.17650 Alpha virt. eigenvalues -- 1.18413 1.19543 1.20600 1.20903 1.21616 Alpha virt. eigenvalues -- 1.22101 1.22299 1.22646 1.23282 1.23692 Alpha virt. eigenvalues -- 1.24100 1.24545 1.25262 1.25381 1.25979 Alpha virt. eigenvalues -- 1.26267 1.26763 1.27619 1.28049 1.28596 Alpha virt. eigenvalues -- 1.29255 1.29804 1.30252 1.30924 1.31144 Alpha virt. eigenvalues -- 1.31930 1.32310 1.32783 1.33302 1.33833 Alpha virt. eigenvalues -- 1.34976 1.35251 1.35560 1.36402 1.36806 Alpha virt. eigenvalues -- 1.37535 1.38222 1.38890 1.39595 1.39778 Alpha virt. eigenvalues -- 1.40304 1.40909 1.41272 1.42091 1.42568 Alpha virt. eigenvalues -- 1.42829 1.44309 1.44652 1.45008 1.45627 Alpha virt. eigenvalues -- 1.46192 1.47102 1.47295 1.47956 1.48135 Alpha virt. eigenvalues -- 1.48696 1.49536 1.49737 1.49862 1.50067 Alpha virt. eigenvalues -- 1.51024 1.51536 1.51564 1.52376 1.53280 Alpha virt. eigenvalues -- 1.53766 1.54141 1.55060 1.55213 1.56136 Alpha virt. eigenvalues -- 1.56271 1.57489 1.57667 1.57999 1.58731 Alpha virt. eigenvalues -- 1.59186 1.59321 1.60386 1.61872 1.62507 Alpha virt. eigenvalues -- 1.63124 1.63369 1.63813 1.64223 1.65369 Alpha virt. eigenvalues -- 1.66316 1.66705 1.67315 1.68285 1.69643 Alpha virt. eigenvalues -- 1.70493 1.71317 1.72853 1.73328 1.73653 Alpha virt. eigenvalues -- 1.74348 1.74912 1.75548 1.77155 1.77517 Alpha virt. eigenvalues -- 1.77902 1.78774 1.79173 1.79920 1.80357 Alpha virt. eigenvalues -- 1.82187 1.83016 1.83772 1.83953 1.85585 Alpha virt. eigenvalues -- 1.85806 1.86142 1.86327 1.87827 1.88481 Alpha virt. eigenvalues -- 1.89974 1.90662 1.91418 1.92591 1.93380 Alpha virt. eigenvalues -- 1.93538 1.94282 1.95001 1.95459 1.96709 Alpha virt. eigenvalues -- 1.96767 1.97400 1.99400 2.00698 2.01972 Alpha virt. eigenvalues -- 2.02808 2.03315 2.04605 2.05788 2.06125 Alpha virt. eigenvalues -- 2.06344 2.07623 2.08315 2.08826 2.10164 Alpha virt. eigenvalues -- 2.10846 2.11075 2.12266 2.12688 2.13245 Alpha virt. eigenvalues -- 2.14452 2.14994 2.16264 2.16499 2.17157 Alpha virt. eigenvalues -- 2.17778 2.19154 2.20837 2.21588 2.22291 Alpha virt. eigenvalues -- 2.22825 2.24309 2.24651 2.25513 2.26339 Alpha virt. eigenvalues -- 2.28021 2.29697 2.31176 2.32003 2.33402 Alpha virt. eigenvalues -- 2.34155 2.35576 2.36628 2.36904 2.37651 Alpha virt. eigenvalues -- 2.39284 2.40492 2.41633 2.42725 2.43326 Alpha virt. eigenvalues -- 2.44558 2.45291 2.46488 2.47617 2.47967 Alpha virt. eigenvalues -- 2.49037 2.51322 2.51703 2.52402 2.53864 Alpha virt. eigenvalues -- 2.54471 2.55784 2.56462 2.57539 2.59201 Alpha virt. eigenvalues -- 2.59881 2.60590 2.61017 2.62071 2.62219 Alpha virt. eigenvalues -- 2.63760 2.65178 2.66991 2.67664 2.68593 Alpha virt. eigenvalues -- 2.70140 2.71459 2.72464 2.73109 2.74186 Alpha virt. eigenvalues -- 2.75226 2.76792 2.77898 2.80772 2.82103 Alpha virt. eigenvalues -- 2.83243 2.84302 2.86148 2.88636 2.89079 Alpha virt. eigenvalues -- 2.90078 2.91682 2.94652 2.94837 2.95001 Alpha virt. eigenvalues -- 2.95398 2.95720 2.96711 2.97551 2.98270 Alpha virt. eigenvalues -- 2.99351 2.99773 3.00274 3.01309 3.01711 Alpha virt. eigenvalues -- 3.02577 3.02824 3.03406 3.04138 3.04459 Alpha virt. eigenvalues -- 3.07446 3.07542 3.09551 3.09654 3.10837 Alpha virt. eigenvalues -- 3.13290 3.13840 3.15344 3.15969 3.17057 Alpha virt. eigenvalues -- 3.17399 3.18647 3.19767 3.20022 3.20755 Alpha virt. eigenvalues -- 3.21578 3.22227 3.23504 3.24451 3.24851 Alpha virt. eigenvalues -- 3.25171 3.26184 3.27641 3.29225 3.29944 Alpha virt. eigenvalues -- 3.30857 3.31863 3.33347 3.33675 3.34683 Alpha virt. eigenvalues -- 3.35633 3.36012 3.36292 3.37606 3.37938 Alpha virt. eigenvalues -- 3.39341 3.39587 3.40229 3.41446 3.42119 Alpha virt. eigenvalues -- 3.42507 3.42981 3.43368 3.44670 3.46142 Alpha virt. eigenvalues -- 3.46227 3.46583 3.47144 3.47793 3.48015 Alpha virt. eigenvalues -- 3.48755 3.49078 3.49919 3.50578 3.50905 Alpha virt. eigenvalues -- 3.51323 3.51932 3.52399 3.53430 3.54206 Alpha virt. eigenvalues -- 3.54326 3.54644 3.55374 3.55780 3.56231 Alpha virt. eigenvalues -- 3.57058 3.58309 3.58784 3.59246 3.60180 Alpha virt. eigenvalues -- 3.60513 3.61500 3.62461 3.62839 3.63842 Alpha virt. eigenvalues -- 3.64395 3.64824 3.65691 3.65950 3.66264 Alpha virt. eigenvalues -- 3.67327 3.67490 3.67701 3.68530 3.68813 Alpha virt. eigenvalues -- 3.69871 3.70106 3.70774 3.71464 3.72105 Alpha virt. eigenvalues -- 3.72273 3.72602 3.73107 3.73986 3.74406 Alpha virt. eigenvalues -- 3.75214 3.75754 3.76244 3.76569 3.77393 Alpha virt. eigenvalues -- 3.78305 3.78504 3.78868 3.79137 3.80760 Alpha virt. eigenvalues -- 3.80944 3.82282 3.83406 3.83840 3.84720 Alpha virt. eigenvalues -- 3.84757 3.85404 3.85782 3.86617 3.87668 Alpha virt. eigenvalues -- 3.88588 3.89959 3.90652 3.90752 3.92044 Alpha virt. eigenvalues -- 3.92853 3.93871 3.94438 3.94804 3.95247 Alpha virt. eigenvalues -- 3.96173 3.96582 3.98026 3.98957 3.99415 Alpha virt. eigenvalues -- 4.00087 4.01660 4.04144 4.04646 4.04862 Alpha virt. eigenvalues -- 4.07275 4.08129 4.08266 4.09107 4.10616 Alpha virt. eigenvalues -- 4.11808 4.12583 4.13710 4.13832 4.14251 Alpha virt. eigenvalues -- 4.14824 4.15377 4.16311 4.17449 4.18788 Alpha virt. eigenvalues -- 4.19909 4.20294 4.22546 4.23541 4.23937 Alpha virt. eigenvalues -- 4.25550 4.27058 4.27170 4.28781 4.30360 Alpha virt. eigenvalues -- 4.32375 4.32754 4.36565 4.38939 4.40131 Alpha virt. eigenvalues -- 4.43789 4.46889 4.49134 4.51446 4.58121 Alpha virt. eigenvalues -- 4.58732 4.59604 4.61820 4.64245 4.66484 Alpha virt. eigenvalues -- 4.71476 4.75580 4.76556 4.82375 4.87083 Alpha virt. eigenvalues -- 4.88552 4.89296 4.89672 4.91605 4.93578 Alpha virt. eigenvalues -- 4.97082 5.03371 5.06377 5.09017 5.10846 Alpha virt. eigenvalues -- 5.12645 5.13542 5.15059 5.17261 5.18245 Alpha virt. eigenvalues -- 5.19150 5.20113 5.22159 5.24368 5.26093 Alpha virt. eigenvalues -- 5.28559 5.30169 5.33705 5.36381 5.37544 Alpha virt. eigenvalues -- 5.39281 5.42556 5.44193 5.48799 5.54601 Alpha virt. eigenvalues -- 5.60137 5.61564 5.67869 5.70831 5.76424 Alpha virt. eigenvalues -- 5.83102 5.87791 6.02949 6.04038 6.43253 Alpha virt. eigenvalues -- 6.50851 6.58170 6.69793 6.85028 6.91542 Alpha virt. eigenvalues -- 7.07673 7.20684 7.24797 7.36447 7.59857 Alpha virt. eigenvalues -- 8.24375 8.33994 8.34594 8.35455 8.37604 Alpha virt. eigenvalues -- 8.38352 8.43097 8.43816 8.44264 8.45726 Alpha virt. eigenvalues -- 8.48241 8.49398 8.50378 8.51392 8.51747 Alpha virt. eigenvalues -- 8.54745 8.57342 8.57496 8.58273 8.59263 Alpha virt. eigenvalues -- 8.60252 8.60939 8.61779 8.63332 8.63621 Alpha virt. eigenvalues -- 8.64814 8.66103 8.66825 8.67960 8.70288 Alpha virt. eigenvalues -- 8.74137 8.74831 8.75407 8.77250 8.77580 Alpha virt. eigenvalues -- 8.78926 8.79061 8.81905 8.83519 8.84445 Alpha virt. eigenvalues -- 8.84855 8.86308 8.86925 8.89328 8.91827 Alpha virt. eigenvalues -- 8.92195 8.94167 8.95793 8.98190 8.98915 Alpha virt. eigenvalues -- 9.02572 9.05918 9.15420 9.22583 9.26927 Alpha virt. eigenvalues -- 9.28924 9.32775 9.35805 9.58264 9.66072 Alpha virt. eigenvalues -- 9.83338 9.88105 17.42152 17.81332 17.92856 Alpha virt. eigenvalues -- 23.77184 23.79667 23.92899 23.98140 24.05410 Alpha virt. eigenvalues -- 24.08118 24.09595 24.09865 24.11074 24.13140 Alpha virt. eigenvalues -- 24.14147 24.14809 24.16483 24.17603 24.21332 Alpha virt. eigenvalues -- 24.23521 24.25004 24.26353 24.27603 24.31761 Alpha virt. eigenvalues -- 24.32822 24.36634 35.67249 35.68681 35.79467 Alpha virt. eigenvalues -- 35.81202 35.93869 50.23333 66.90936 66.95088 Alpha virt. eigenvalues -- 189.39799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.169133 -0.006206 0.000007 0.018357 -0.010437 -0.004972 2 F -0.006206 9.296363 0.000171 -0.004092 -0.000704 -0.001940 3 F 0.000007 0.000171 9.357351 0.003041 0.000671 0.000089 4 O 0.018357 -0.004092 0.003041 8.434325 0.040754 -0.037265 5 N -0.010437 -0.000704 0.000671 0.040754 6.705531 -0.232236 6 N -0.004972 -0.001940 0.000089 -0.037265 -0.232236 7.484200 7 N 0.000312 -0.000162 0.000861 -0.005011 0.020331 -0.022116 8 N -0.195398 -0.000073 -0.000024 0.025128 -0.007035 0.006187 9 N 0.000037 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004367 -0.002412 0.000966 0.014878 -0.014039 0.284381 11 C -0.009161 -0.007498 -0.010632 -0.023289 0.345580 -0.137690 12 C 0.146472 -0.075442 -0.000555 -0.025180 -0.287771 -0.087057 13 C 0.078310 -0.124721 -0.034900 0.160863 -0.124097 -0.009400 14 C 0.131169 -0.027691 0.003444 -0.082040 0.011273 -0.026179 15 C -0.084427 -0.030284 -0.003760 0.106906 -0.004809 -0.001041 16 C -0.981755 0.026186 0.000085 -0.014846 0.015726 0.002057 17 C -2.696911 -0.002321 -0.000004 -0.055864 0.006805 0.021893 18 C 2.276823 0.005630 0.000015 -0.014516 0.000414 -0.018337 19 C -0.012544 -0.000000 -0.000000 -0.000192 -0.000184 0.000268 20 C 0.262163 -0.000049 -0.000002 0.009881 0.000552 0.000351 21 C -0.195321 -0.000017 -0.000000 0.000676 0.000217 0.002173 22 C -0.028918 -0.000002 -0.000000 0.002397 -0.000225 0.000547 23 C -0.025260 -0.000001 0.000000 0.001131 -0.000714 0.000675 24 C -0.046436 -0.000003 0.000002 -0.005811 0.000951 -0.001201 25 C 0.282966 0.000084 -0.000001 0.022270 -0.001981 -0.008533 26 C -0.028356 0.007210 -0.062546 -0.076237 0.023288 0.094429 27 C 0.036892 0.031040 -0.020752 -0.052460 0.127869 0.030613 28 C 0.017750 -0.000985 0.251704 0.065453 0.037013 -0.011456 29 C -0.005008 0.084487 -0.164691 0.026306 0.025375 0.009720 30 C -0.025721 0.037022 0.028551 -0.011092 0.029487 -0.013734 31 C -0.090297 0.124629 0.020008 -0.048369 0.086016 -0.007224 32 H 0.000317 -0.000064 -0.000017 0.001112 0.012875 -0.037471 33 H -0.000438 0.003582 -0.001030 -0.001489 -0.052037 0.005198 34 H 0.004030 -0.002231 0.000646 0.073249 -0.075905 0.109056 35 H -0.147216 0.020038 0.000169 -0.012363 -0.003044 -0.006713 36 H -0.188057 -0.000044 -0.000000 -0.000048 -0.000571 0.000573 37 H 0.011189 0.000004 0.000000 -0.000227 0.000162 -0.000213 38 H 0.000235 -0.000000 -0.000000 0.000029 0.000007 0.000011 39 H -0.000135 0.000000 -0.000000 -0.000249 -0.000082 0.000407 40 H 0.005464 0.000050 -0.000011 0.001269 0.003687 -0.008725 41 H -0.000527 -0.001410 -0.021531 -0.004609 0.010798 -0.013930 42 H 0.000014 -0.001381 -0.011774 -0.000413 -0.000012 -0.000161 43 H 0.000864 -0.021858 -0.001570 0.000149 -0.001428 0.000159 44 H 0.001071 0.002080 -0.000105 0.006885 0.021855 -0.020044 45 H -0.062842 -0.003535 0.000032 -0.006797 -0.101825 0.047768 46 H -0.005736 -0.001220 0.000759 -0.020294 -0.002345 0.001759 47 H 0.009150 0.000336 -0.000206 -0.000900 -0.000471 0.000352 48 H 0.005558 0.003076 -0.001187 0.005397 0.001583 -0.001624 7 8 9 10 11 12 1 S 0.000312 -0.195398 0.000037 0.004367 -0.009161 0.146472 2 F -0.000162 -0.000073 0.000000 -0.002412 -0.007498 -0.075442 3 F 0.000861 -0.000024 0.000000 0.000966 -0.010632 -0.000555 4 O -0.005011 0.025128 0.000000 0.014878 -0.023289 -0.025180 5 N 0.020331 -0.007035 0.000000 -0.014039 0.345580 -0.287771 6 N -0.022116 0.006187 -0.000000 0.284381 -0.137690 -0.087057 7 N 6.994134 -0.000218 0.000000 0.289318 0.136644 0.059963 8 N -0.000218 7.069180 0.000015 0.001632 0.002978 0.158422 9 N 0.000000 0.000015 6.922308 -0.000000 0.000000 -0.000001 10 C 0.289318 0.001632 -0.000000 4.975778 -0.215448 -0.032940 11 C 0.136644 0.002978 0.000000 -0.215448 5.990641 -0.886208 12 C 0.059963 0.158422 -0.000001 -0.032940 -0.886208 11.333048 13 C 0.009388 -0.001677 -0.000007 -0.015863 0.166969 -1.690671 14 C 0.009883 -0.244813 0.000015 -0.021360 -0.045262 0.517078 15 C 0.001283 0.089811 -0.000000 0.003131 -0.022321 -0.118581 16 C 0.004067 0.495675 -0.000108 -0.012941 0.013311 0.085071 17 C -0.000576 0.129231 -0.000063 -0.003865 0.011533 -0.073709 18 C 0.001135 -0.236557 -0.002913 0.002379 -0.019107 -0.128611 19 C -0.000004 -0.000060 -0.036548 -0.000149 0.000077 0.000735 20 C 0.000085 -0.192418 0.018414 -0.000575 -0.000079 -0.002558 21 C -0.000074 -0.069114 0.001714 -0.000544 0.000750 -0.006229 22 C -0.000011 -0.025639 -0.040565 -0.000101 0.000240 0.003124 23 C 0.000000 0.015343 0.439522 -0.000072 -0.000035 0.004912 24 C -0.000027 0.047526 -0.027038 -0.000453 0.001021 0.001542 25 C 0.000005 0.079554 0.004850 0.002464 -0.001415 0.042547 26 C -0.015766 0.036224 -0.000002 0.033786 0.172931 -1.390871 27 C -0.010915 -0.014239 0.000000 0.029035 0.002142 -1.001578 28 C 0.016042 -0.000229 0.000000 0.014977 -0.126597 0.287814 29 C -0.008103 0.001012 -0.000000 0.000388 0.061432 -0.207330 30 C 0.002752 -0.006758 0.000000 -0.000715 -0.009731 -0.420023 31 C -0.005743 -0.001858 -0.000000 -0.001664 0.011993 -0.665965 32 H -0.025414 0.000112 0.000000 0.412235 -0.025832 0.038702 33 H -0.008012 0.000048 0.000000 -0.019356 0.356921 0.117248 34 H 0.000063 -0.011882 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-0.003535 -0.001220 0.000336 0.003076 3 F -0.001570 -0.000105 0.000032 0.000759 -0.000206 -0.001187 4 O 0.000149 0.006885 -0.006797 -0.020294 -0.000900 0.005397 5 N -0.001428 0.021855 -0.101825 -0.002345 -0.000471 0.001583 6 N 0.000159 -0.020044 0.047768 0.001759 0.000352 -0.001624 7 N 0.000143 -0.005629 0.004266 -0.000082 0.000071 0.000164 8 N -0.000085 0.014263 -0.036762 -0.009566 0.006854 0.004709 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000135 0.003982 -0.029116 -0.001444 0.000341 0.000938 11 C 0.000780 0.044443 0.014514 0.004746 -0.001281 -0.006482 12 C 0.004426 0.391276 0.236434 -0.004858 -0.024539 0.010161 13 C 0.008564 -0.115870 -0.032545 -0.005442 -0.013760 0.009205 14 C -0.002645 0.023161 0.052513 0.029083 -0.066062 -0.114996 15 C 0.004208 0.004233 -0.071789 0.290404 0.513777 0.477341 16 C -0.003015 -0.013096 0.171587 0.025153 0.004791 -0.061049 17 C 0.000026 -0.012406 0.061782 -0.006499 0.010878 -0.009983 18 C -0.000597 0.010467 -0.089431 -0.016399 -0.031517 0.002276 19 C 0.000000 0.000052 0.001417 0.000143 -0.000051 -0.000010 20 C -0.000011 -0.000456 0.002255 -0.002665 -0.002883 0.002106 21 C -0.000011 -0.000506 -0.000681 0.002092 -0.002539 0.000006 22 C -0.000000 -0.000106 -0.001460 0.000411 -0.000268 0.000070 23 C 0.000001 0.000018 0.003666 0.000881 -0.000286 -0.000106 24 C 0.000005 0.000408 0.005605 0.000426 0.001569 -0.001138 25 C 0.000016 0.001438 -0.011274 0.007024 0.001818 -0.001545 26 C -0.003536 0.002764 -0.041331 0.031583 0.012817 0.013301 27 C 0.008447 -0.005122 0.011681 0.015518 -0.007112 0.026224 28 C -0.013469 -0.002474 0.003443 -0.006017 -0.007655 -0.002425 29 C -0.089858 0.009459 -0.001123 -0.001739 0.001427 0.008838 30 C 0.389588 0.028064 -0.006652 0.002350 0.002694 0.007722 31 C -0.010538 0.011696 -0.023408 -0.004371 0.008483 0.042084 32 H -0.000033 0.001526 -0.004261 -0.000118 0.000018 0.000033 33 H -0.000117 -0.022472 0.017359 0.000183 -0.000230 -0.000451 34 H 0.000150 -0.011114 0.032028 0.010140 0.001672 -0.005937 35 H -0.006397 -0.024768 0.022073 0.009226 -0.035559 -0.023301 36 H -0.000002 -0.000939 -0.001394 -0.000868 0.001650 -0.000413 37 H -0.000000 0.000286 0.000768 0.000472 -0.000507 0.000008 38 H 0.000000 -0.000011 -0.000165 -0.000043 0.000040 0.000000 39 H -0.000000 -0.000005 0.000060 0.000289 -0.000061 -0.000024 40 H 0.000000 0.000902 -0.004953 -0.007116 0.002000 0.001015 41 H 0.001351 0.001186 -0.005500 -0.002378 0.000077 -0.000076 42 H 0.004679 -0.000093 -0.000235 -0.000162 0.000071 -0.000392 43 H 0.659735 -0.002595 0.000703 0.000298 0.000203 -0.001263 44 H -0.002595 0.707950 -0.108648 -0.002743 0.001041 0.003378 45 H 0.000703 -0.108648 0.802015 0.009480 -0.005288 -0.006359 46 H 0.000298 -0.002743 0.009480 0.644128 -0.024770 -0.035260 47 H 0.000203 0.001041 -0.005288 -0.024770 0.585531 -0.003614 48 H -0.001263 0.003378 -0.006359 -0.035260 -0.003614 0.605001 Mulliken charges: 1 1 S -0.610574 2 F -0.325640 3 F -0.333272 4 O -0.516802 5 N 0.393136 6 N -0.393606 7 N -0.443912 8 N -0.151807 9 N -0.277950 10 C 0.301272 11 C 0.230757 12 C -0.328315 13 C -0.232603 14 C -0.106564 15 C -0.351310 16 C 1.023104 17 C 0.599244 18 C -0.257985 19 C -0.666247 20 C 0.571467 21 C -0.117164 22 C -0.223183 23 C 0.870045 24 C -0.369653 25 C 0.000095 26 C 0.303008 27 C -0.190660 28 C 0.014769 29 C 0.071952 30 C -0.218182 31 C 0.285822 32 H 0.025519 33 H 0.046540 34 H 0.496016 35 H 0.097055 36 H 0.033688 37 H 0.024144 38 H 0.069058 39 H 0.083016 40 H -0.015050 41 H 0.047193 42 H 0.072732 43 H 0.074668 44 H 0.055317 45 H 0.155933 46 H 0.075587 47 H 0.061900 48 H 0.047441 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.610574 2 F -0.325640 3 F -0.333272 4 O -0.020786 5 N 0.393136 6 N -0.393606 7 N -0.443912 8 N -0.151807 9 N -0.277950 10 C 0.326790 11 C 0.277297 12 C -0.117064 13 C -0.232603 14 C -0.009509 15 C -0.166382 16 C 1.023104 17 C 0.632932 18 C -0.257985 19 C -0.666247 20 C 0.571467 21 C -0.093020 22 C -0.154125 23 C 0.870045 24 C -0.286637 25 C -0.014955 26 C 0.303008 27 C -0.143466 28 C 0.014769 29 C 0.144684 30 C -0.143514 31 C 0.285822 Electronic spatial extent (au): = 99917.0413 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7743 Y= 0.7701 Z= -3.1051 Tot= 12.2012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.9185 YY= -197.7931 ZZ= -237.9093 XY= -95.8605 XZ= -88.1578 YZ= -5.7937 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9551 YY= 16.0805 ZZ= -24.0357 XY= -95.8605 XZ= -88.1578 YZ= -5.7937 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -312.5432 YYY= -5173.8367 ZZZ= -3995.8120 XYY= -993.6073 XXY= -1718.6608 XXZ= -1236.5741 XZZ= -994.1461 YZZ= -1586.5976 YYZ= -1212.8131 XYZ= -546.5119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4225.4837 YYYY= -95140.8696 ZZZZ= -60410.3897 XXXY= -2298.8850 XXXZ= -2918.0387 YYYX= -11676.2647 YYYZ= -27541.9496 ZZZX= -12467.5211 ZZZY= -24430.1682 XXYY= -16542.6688 XXZZ= -11143.0353 YYZZ= -22029.6150 XXYZ= -8602.0610 YYXZ= -4856.1616 ZZXY= -5356.4822 N-N= 3.121475217132D+03 E-N=-1.045113806773D+04 KE= 1.790007511827D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\14-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\ \0,1\S,0,-2.977016,7.926747,6.67159\F,0,-1.995458,10.81631,2.821832\F, 0,2.36177,9.384825,-0.060057\O,0,1.085296,8.420424,4.463546\N,0,1.1265 97,11.194103,5.091339\N,0,2.136275,10.915664,5.946882\N,0,2.712311,12. 610437,4.572607\N,0,-0.491015,7.381825,6.489713\N,0,3.766937,4.254444, 11.993186\C,0,3.059211,11.788185,5.596741\C,0,1.491622,12.203747,4.282 791\C,0,-0.1025,10.427927,5.113353\C,0,-0.055452,9.191595,4.176692\C,0 ,-1.349968,8.337171,4.372016\C,0,-1.364813,7.114934,3.443277\C,0,-1.47 6354,7.878739,5.801885\C,0,-2.193038,7.2305,8.033378\C,0,-0.873618,7.0 14389,7.765433\C,0,2.984406,4.72318,11.281007\C,0,0.121734,6.432064,8. 682928\C,0,-0.114338,6.373228,10.060591\C,0,0.817854,5.811658,10.91494 \C,0,2.013768,5.303441,10.398953\C,0,2.264837,5.364366,9.025764\C,0,1. 323523,5.925105,8.179374\C,0,0.066499,9.650688,2.727068\C,0,1.175788,9 .299299,1.962184\C,0,1.278316,9.739977,0.65453\C,0,0.313159,10.52916,0 .055919\C,0,-0.798741,10.887135,0.807622\C,0,-0.898466,10.445645,2.113 522\H,0,4.014141,11.838636,6.1008\H,0,0.844443,12.6067,3.517265\H,0,0. 922081,7.98223,5.321101\H,0,-2.207821,8.970853,4.138295\H,0,-2.743232, 7.005182,8.934105\H,0,-1.027581,6.784278,10.47524\H,0,0.628377,5.77204 8,11.981173\H,0,3.192641,4.970623,8.627392\H,0,1.512973,5.967322,7.114 088\H,0,1.952781,8.684006,2.394445\H,0,0.432508,10.852804,-0.970791\H, 0,-1.588966,11.502896,0.395283\H,0,-0.928835,11.082233,4.836486\H,0,-0 .243721,10.104455,6.14392\H,0,-0.480506,6.4995,3.616459\H,0,-2.253847, 6.508291,3.627321\H,0,-1.373923,7.424038,2.396776\\Version=ES64L-G16Re vA.03\HF=-1795.2114622\RMSD=3.360e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 1 days 9 hours 51 minutes 40.7 seconds. Elapsed time: 0 days 8 hours 28 minutes 33.8 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 14 04:19:21 2024.