Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12839.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= 12841. 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 23-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=acet onitrile) ---------------------------------------------------------------------- 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=2,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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 -2.96306 7.94748 6.66492 F -2.01151 10.80314 2.88973 F 2.35043 9.52946 -0.05739 O 1.10702 8.41068 4.44222 N 1.13417 11.1707 5.0575 N 2.18272 10.90143 5.86091 N 2.70175 12.5556 4.4127 N -0.48307 7.35595 6.49067 N 3.71269 4.22498 12.03936 C 3.09549 11.75604 5.43931 C 1.46222 12.15298 4.19906 C -0.08675 10.39295 5.13792 C -0.04499 9.17281 4.1827 C -1.33025 8.30796 4.36612 C -1.30358 7.07938 3.44696 C -1.46325 7.86084 5.79875 C -2.1947 7.25594 8.03582 C -0.876 7.01315 7.76967 C 2.93808 4.69828 11.3205 C 0.10747 6.42445 8.69682 C -0.143 6.372 10.0743 C 0.77959 5.80381 10.9384 C 1.97577 5.28576 10.42767 C 2.24241 5.34025 9.05533 C 1.31018 5.90754 8.19928 C 0.06108 9.66447 2.74411 C 1.17529 9.35317 1.96582 C 1.26584 9.84249 0.67181 C 0.28664 10.64101 0.10342 C -0.82985 10.95761 0.87088 C -0.92023 10.4675 2.16285 H 4.07591 11.80881 5.89095 H 0.77457 12.53713 3.45795 H 0.97378 7.97526 5.30379 H -2.1955 8.92825 4.11877 H -2.75122 7.05144 8.93838 H -1.0571 6.79255 10.47934 H 0.58438 5.76634 12.00404 H 3.17141 4.93751 8.66788 H 1.50583 5.94724 7.13402 H 1.96561 8.73636 2.37362 H 0.40001 11.00264 -0.91142 H -1.62913 11.57842 0.48368 H -0.93502 11.03817 4.9037 H -0.1713 10.05292 6.17159 H -0.41565 6.47894 3.65555 H -2.19144 6.46519 3.6112 H -1.28312 7.38601 2.39879 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947475 6.664923 2 9 0 -2.011505 10.803140 2.889734 3 9 0 2.350433 9.529458 -0.057389 4 8 0 1.107023 8.410680 4.442219 5 7 0 1.134172 11.170700 5.057502 6 7 0 2.182720 10.901427 5.860910 7 7 0 2.701745 12.555605 4.412701 8 7 0 -0.483065 7.355953 6.490671 9 7 0 3.712689 4.224984 12.039363 10 6 0 3.095490 11.756035 5.439310 11 6 0 1.462218 12.152984 4.199059 12 6 0 -0.086748 10.392948 5.137921 13 6 0 -0.044994 9.172813 4.182698 14 6 0 -1.330246 8.307959 4.366117 15 6 0 -1.303579 7.079377 3.446963 16 6 0 -1.463251 7.860841 5.798748 17 6 0 -2.194705 7.255944 8.035823 18 6 0 -0.876002 7.013150 7.769671 19 6 0 2.938082 4.698281 11.320497 20 6 0 0.107474 6.424448 8.696820 21 6 0 -0.143001 6.372004 10.074297 22 6 0 0.779594 5.803807 10.938402 23 6 0 1.975769 5.285763 10.427670 24 6 0 2.242414 5.340255 9.055335 25 6 0 1.310184 5.907541 8.199282 26 6 0 0.061079 9.664469 2.744107 27 6 0 1.175292 9.353171 1.965816 28 6 0 1.265839 9.842489 0.671814 29 6 0 0.286640 10.641010 0.103423 30 6 0 -0.829849 10.957612 0.870881 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075914 11.808809 5.890948 33 1 0 0.774566 12.537126 3.457949 34 1 0 0.973775 7.975263 5.303789 35 1 0 -2.195501 8.928249 4.118768 36 1 0 -2.751221 7.051437 8.938377 37 1 0 -1.057102 6.792546 10.479344 38 1 0 0.584383 5.766338 12.004035 39 1 0 3.171413 4.937511 8.667884 40 1 0 1.505832 5.947239 7.134020 41 1 0 1.965607 8.736364 2.373618 42 1 0 0.400005 11.002636 -0.911415 43 1 0 -1.629125 11.578424 0.483679 44 1 0 -0.935016 11.038173 4.903695 45 1 0 -0.171302 10.052922 6.171593 46 1 0 -0.415650 6.478943 3.655554 47 1 0 -2.191445 6.465194 3.611195 48 1 0 -1.283121 7.386011 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828284 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660528 4.226025 4.800438 0.000000 5 N 5.455297 3.837916 5.507729 2.827900 0.000000 6 N 5.987595 5.140921 6.077556 3.061638 1.348119 7 N 7.641816 5.254073 5.409500 4.441217 2.188839 8 N 2.555508 5.214017 7.458547 2.799461 4.384259 9 N 9.343828 12.639393 13.278727 9.056829 10.180280 10 C 7.260389 5.787032 5.977161 4.017411 2.082105 11 C 6.584060 3.950084 5.078303 3.766979 1.345147 12 C 4.072496 2.987857 5.803164 2.416294 1.449831 13 C 4.022187 2.863021 4.882991 1.405468 2.479368 14 C 2.842627 2.978212 5.882760 2.440619 3.840137 15 C 3.723268 3.831197 5.624516 2.928123 5.027464 16 C 1.734123 4.173736 7.184901 2.957837 4.272144 17 C 1.716959 6.252871 9.556528 5.014859 5.939456 18 C 2.539533 6.282291 8.832019 4.117938 5.355547 19 C 8.188716 11.525861 12.375051 8.027789 9.185391 20 C 3.984517 7.575306 9.555529 4.800609 6.068414 21 C 4.696664 8.645474 10.901275 6.118747 7.058816 22 C 6.071686 9.877480 11.715606 7.007381 7.969583 23 C 6.755367 10.156785 11.317499 6.807749 8.011209 24 C 6.293536 9.271115 10.030096 5.656630 7.155764 25 C 4.977567 7.949327 9.075958 4.519126 6.132096 26 C 5.240827 2.369258 3.620463 2.355753 2.961766 27 C 6.417439 3.621009 2.346357 2.650570 3.586590 28 C 7.575750 4.072223 1.343901 4.036242 4.584293 29 C 7.801855 3.615423 2.349606 4.946974 5.053888 30 C 6.868946 2.344342 3.607700 4.795080 4.629317 31 C 5.549086 1.353476 4.062833 3.679102 3.618572 32 H 8.065733 6.861146 6.599654 4.739242 3.123405 33 H 6.731969 3.330431 4.887435 4.255217 2.134246 34 H 4.165586 4.768275 5.749169 0.974498 3.208925 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452825 7.156014 10.634438 6.078571 6.864823 37 H 4.417729 8.637009 11.407222 6.614278 7.305223 38 H 6.771101 10.732124 12.757663 8.027874 8.818374 39 H 7.120636 9.729093 9.893956 5.846439 7.485844 40 H 4.918533 7.346114 8.078490 3.670611 5.633347 41 H 6.582505 4.511691 2.585901 2.263260 3.717595 42 H 8.834313 4.505986 2.589167 5.989951 6.016246 43 H 7.291841 2.556635 4.508647 5.761176 5.359282 44 H 4.094788 2.295672 6.138628 3.359554 2.079125 45 H 3.531314 3.836636 6.740429 2.705884 2.048143 46 H 4.207395 4.672463 5.544619 2.582437 5.136145 47 H 3.481063 4.401211 6.593700 3.918598 5.940818 48 H 4.619233 3.528220 4.881588 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480334 6.441844 0.000000 9 N 9.224369 11.339631 7.628584 0.000000 10 C 1.319564 1.359512 5.768201 10.032864 0.000000 11 C 2.201651 1.320672 5.661017 11.374892 2.088868 12 C 2.435518 3.602599 3.348184 10.005469 3.474979 13 C 3.281343 4.363572 2.969785 10.016405 4.256143 14 C 4.615345 5.856758 2.477450 10.048910 5.712102 15 C 5.708720 6.853054 3.164474 10.350838 6.722528 16 C 4.747856 6.427218 1.301704 8.885667 6.006984 17 C 6.097675 8.073948 2.308075 7.753216 7.414773 18 C 5.302626 7.401914 1.381215 6.860046 6.610468 19 C 8.297993 10.464752 6.488042 1.157927 9.188309 20 C 5.691430 7.916755 2.466482 5.385890 6.925708 21 C 6.608879 8.853427 3.731779 4.830893 7.807606 22 C 7.330445 9.584686 4.877066 3.508254 8.428072 23 C 7.241119 9.463482 5.082471 2.596093 8.246328 24 C 6.413622 8.592224 4.250738 3.508555 7.413879 25 C 5.582849 7.776335 2.869319 4.832106 6.708923 26 C 3.968109 4.256288 4.434194 11.372073 4.565788 27 C 4.310889 4.309627 5.216641 11.585035 4.639620 28 C 5.374824 4.839118 6.565106 12.913737 5.453283 29 C 6.067256 5.297951 7.223641 13.977477 6.132260 30 C 5.829161 5.250736 6.683880 13.809342 6.075879 31 C 4.846879 4.747705 5.348167 12.568949 5.340554 32 H 2.099626 2.152036 6.400928 9.769818 1.080737 33 H 3.229958 2.150793 6.133807 12.303046 3.150013 34 H 3.214711 4.975887 1.978539 8.181332 4.337543 35 H 5.108553 6.101404 3.321216 10.943639 6.142865 36 H 6.974023 8.972873 3.350899 7.706302 8.280141 37 H 6.979204 9.173109 4.068963 5.637104 8.202572 38 H 8.164668 10.402198 5.836395 3.487595 9.234595 39 H 6.665201 8.738565 4.893294 3.488201 7.544649 40 H 5.159745 7.246122 2.520731 5.647900 6.256290 41 H 4.110455 4.391624 4.985143 10.808861 4.448990 42 H 7.003763 6.004659 8.298734 14.987765 6.940098 43 H 6.625941 5.928620 7.431465 14.701765 6.849220 44 H 3.264236 3.971109 4.035034 10.905891 4.128824 45 H 2.521488 4.196608 2.733615 9.136792 3.756163 46 H 5.583322 6.871480 2.968431 9.613104 6.584648 47 H 6.623798 7.853587 3.464592 10.531446 7.699785 48 H 6.029633 6.830790 4.169469 11.308883 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956860 2.518798 1.506664 2.483359 17 C 7.216290 4.762574 4.810636 3.914175 4.677918 18 C 6.680901 4.355693 4.268617 3.669748 4.344308 19 C 10.414684 8.933257 8.936910 8.922545 9.254936 20 C 7.408192 5.334086 5.287159 4.936562 5.475491 21 C 8.397314 6.367022 6.524192 6.143353 6.765270 22 C 9.284221 7.446902 7.594056 7.342829 7.879616 23 C 9.285368 7.636672 7.628389 7.536964 7.918424 24 C 8.402702 6.804472 6.607823 6.599995 6.859479 25 C 7.418252 5.607337 5.350837 5.237082 5.548828 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592861 3.568772 2.536965 3.623760 3.675423 28 C 4.221186 4.698788 3.806975 4.768890 4.683818 29 C 4.521314 5.054416 4.348111 5.121329 5.137440 30 C 4.214173 4.367914 3.843129 4.414491 4.679885 31 C 3.558519 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460882 5.181551 6.618733 7.568324 33 H 1.081515 2.856863 3.537731 4.810494 5.840020 34 H 4.348834 2.645264 1.931026 2.509667 3.071930 35 H 4.876912 2.762400 2.165313 1.092981 2.159901 36 H 8.138795 5.719141 5.868593 4.950109 5.679091 37 H 8.632685 6.514237 6.807186 6.304175 7.042543 38 H 10.123117 8.306591 8.554151 8.274263 8.860697 39 H 8.657644 7.268978 6.957007 7.080258 7.202164 40 H 6.864923 5.126895 4.638932 4.612768 4.771679 41 H 3.906268 3.820707 2.739667 3.875078 3.819064 42 H 5.344955 6.099436 5.431046 6.173119 6.106523 43 H 4.867296 5.044427 4.688195 5.085135 5.397078 44 H 2.736064 1.091208 2.188960 2.810563 4.234380 45 H 3.312029 1.091442 2.178589 2.765464 4.188989 46 H 6.001377 4.198217 2.769874 2.164875 1.091993 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474246 4.227963 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765107 2.455004 2.421152 25 C 4.155705 3.758877 2.487237 3.722142 1.400446 26 C 3.861022 6.236330 5.758811 10.319624 6.777513 27 C 4.886750 7.252601 6.585457 10.596485 7.417821 28 C 6.136800 8.537811 7.935504 11.943773 8.799178 29 C 6.574814 8.974336 8.560634 12.967996 9.573817 30 C 5.854491 8.179338 7.946963 12.750333 9.092495 31 C 4.506586 6.813972 6.585663 11.490561 7.752112 32 H 6.802742 8.040506 7.144888 9.018552 7.253467 33 H 5.688129 7.593707 7.199280 11.311408 8.078095 34 H 2.489412 4.245079 3.229228 7.127264 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818111 2.734899 2.724663 4.588571 2.160816 38 H 6.861875 5.068428 4.649420 2.673550 3.405616 39 H 6.185298 5.879614 4.636446 2.673580 3.405810 40 H 3.776278 4.027398 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863998 6.984304 42 H 7.639953 10.041080 9.638747 13.993084 10.647232 43 H 6.488289 8.720011 8.631025 13.624697 9.850631 44 H 3.342991 5.069743 4.941469 9.816846 6.063088 45 H 2.571646 3.923340 3.505805 8.053053 4.429482 46 H 2.756881 4.791192 4.174118 8.553925 5.068628 47 H 2.695085 4.494733 4.395858 9.426949 5.581243 48 H 3.437676 5.711745 5.399178 10.229335 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399061 0.000000 25 C 2.417262 2.791964 2.407348 1.386973 0.000000 26 C 8.038262 9.086663 9.048549 7.955416 6.740453 27 C 8.739149 9.657218 9.422714 8.216053 7.123669 28 C 10.121056 11.043107 10.790944 9.565941 8.494031 29 C 10.854830 11.875955 11.752528 10.585829 9.433785 30 C 10.305456 11.423966 11.461831 10.391284 9.153601 31 C 8.942494 10.082152 10.175681 9.154088 7.887110 32 H 8.053478 8.508970 8.218430 7.430832 6.913945 33 H 9.089924 10.064531 10.129273 9.234731 8.168141 34 H 5.155131 6.041671 5.872951 4.756765 3.573867 35 H 6.798196 8.069742 8.394608 7.545759 6.169692 36 H 2.924851 4.245390 5.261182 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155850 1.084140 2.150516 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326877 9.130282 8.762106 7.500368 6.509238 42 H 11.934131 12.945658 12.796113 11.610045 10.478226 43 H 11.013416 12.183980 12.307551 11.286135 10.016436 44 H 7.009675 8.170445 8.489829 7.732945 6.498092 45 H 5.364798 6.456133 6.741655 6.029198 4.846701 46 H 6.425421 7.411092 7.280393 6.125320 4.893921 47 H 6.780597 7.934259 8.075956 7.110784 5.798528 48 H 7.825693 8.926540 8.915958 7.805389 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382233 1.391322 0.000000 31 C 1.394879 2.381547 2.718956 2.393298 1.384759 32 H 5.533507 5.463554 6.245182 7.015540 7.070511 33 H 3.044798 3.539013 3.907041 3.884092 3.429567 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969728 5.021710 4.065967 36 H 7.287383 8.326589 9.605353 10.008499 9.167026 37 H 8.326594 9.166272 10.530235 11.147917 10.474826 38 H 10.060593 10.676160 12.062281 12.863734 12.365132 39 H 8.192035 8.270445 9.572208 10.686525 10.632261 40 H 5.930973 6.198384 7.549217 8.540914 8.353811 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907480 3.405916 2.145279 1.083292 2.165906 43 H 3.410212 3.874692 3.380781 2.166448 1.083594 44 H 2.746468 3.990459 4.917544 4.969184 4.034989 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347474 3.694252 4.800370 5.516670 5.290032 47 H 4.007626 4.731025 5.656757 5.990226 5.435539 48 H 2.667862 3.178204 3.938773 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966296 4.925181 0.000000 35 H 2.796648 7.125229 4.720378 3.515219 0.000000 36 H 7.805755 8.861669 8.518160 5.285762 5.201911 37 H 9.093301 8.518458 9.255009 5.684158 6.805447 38 H 11.009711 9.277504 10.904830 7.065711 8.938841 39 H 9.467725 7.466206 9.520633 5.037329 8.088523 40 H 7.143605 6.519858 7.581217 2.783112 5.628324 41 H 3.371841 5.124932 4.127971 3.185735 4.516325 42 H 3.388286 7.773954 4.646106 6.937071 6.028472 43 H 2.134548 7.863784 3.942477 6.556776 4.534102 44 H 2.799664 5.165072 2.694385 3.631112 2.580060 45 H 4.099121 4.604427 3.798658 2.526055 3.094570 46 H 4.288516 7.319741 6.177155 2.624148 3.062929 47 H 4.442090 8.545834 6.759369 3.894072 2.514813 48 H 3.111743 7.776603 5.647112 3.725562 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709139 2.464195 0.000000 39 H 6.294398 4.960129 4.302276 0.000000 40 H 4.753678 4.298182 4.959722 2.479203 0.000000 41 H 8.257330 8.866679 10.172206 7.450036 5.536428 42 H 11.070709 12.231002 13.937778 11.671736 9.566029 43 H 9.655808 11.097079 13.091927 11.581369 9.260952 44 H 5.955781 7.009145 8.973051 8.261353 6.070395 45 H 4.829077 5.474615 7.277585 6.600958 4.538246 46 H 5.804383 6.861043 8.438306 6.353462 4.009305 47 H 5.388497 6.968885 8.867547 7.527560 5.133072 48 H 6.710696 8.105469 9.918247 8.070908 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956942 2.528871 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552397 7.169195 6.066693 1.778073 0.000000 46 H 3.522740 6.479683 6.126828 4.755436 4.377612 47 H 4.896008 6.910716 6.020189 4.915415 4.848547 48 H 3.518284 5.183662 4.622088 4.442298 4.752114 46 47 48 46 H 0.000000 47 H 1.776402 0.000000 48 H 1.776156 1.772817 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): 0.2358996 0.0722496 0.0650738 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 3126.8928058760 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1281. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 2232. Error on total polarization charges = 0.02054 SCF Done: E(RM062X) = -1795.33283306 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0032 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 0.12910284D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1281. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 2232. 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 8 New state 4 was old state 6 New state 5 was old state 2 New state 6 was old state 15 New state 7 was old state 4 New state 8 was old state 9 New state 9 was old state 22 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 15 New state 10 was old state 19 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 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 160 NMult 150 NNew 10 Iteration 9 Dimension 170 NMult 160 NNew 10 Iteration 10 Dimension 180 NMult 170 NNew 10 Iteration 11 Dimension 186 NMult 180 NNew 6 Iteration 12 Dimension 188 NMult 186 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 -1.8317 1.0772 -1.5218 6.8312 0.7598 2 -0.0345 -0.2002 0.6575 0.4735 0.0573 3 -0.1617 0.6201 -1.0947 1.6092 0.2083 4 -0.0876 -0.1083 0.1125 0.0321 0.0042 5 -0.0594 -0.0838 0.3028 0.1022 0.0142 6 0.0466 0.0996 0.0133 0.0123 0.0017 7 0.8970 -0.4904 -0.1463 1.0664 0.1535 8 0.0771 -0.2251 1.0251 1.1074 0.1613 9 -0.6381 -0.0496 0.9063 1.2311 0.1826 10 0.1409 -0.1607 0.4660 0.2628 0.0397 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3176 -0.1866 0.2635 0.2051 0.8196 2 0.0071 0.0382 -0.1238 0.0168 0.0618 3 0.0313 -0.1260 0.2234 0.0668 0.2294 4 0.0196 0.0214 -0.0222 0.0013 0.0045 5 0.0132 0.0190 -0.0654 0.0048 0.0154 6 -0.0100 -0.0216 -0.0025 0.0006 0.0018 7 -0.2011 0.1113 0.0331 0.0539 0.1665 8 -0.0177 0.0496 -0.2339 0.0575 0.1753 9 0.1476 0.0118 -0.2097 0.0659 0.1975 10 -0.0322 0.0382 -0.1102 0.0146 0.0431 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.2108 5.1038 -3.7780 2 -2.2725 -0.4015 -0.2670 3 4.9726 1.1652 -0.2619 4 -0.9457 -0.9609 -0.7783 5 -0.4613 -0.0874 0.6370 6 0.2978 0.1874 -0.2685 7 -1.6603 -4.2347 2.1984 8 -3.7709 0.1118 0.0887 9 -2.3994 2.9565 -2.0027 10 -2.1553 -0.7784 0.5003 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0193 -4.5670 8.8036 3.5936 5.7171 0.0492 2 -0.1752 1.1130 -3.4539 0.2220 -0.0497 -1.1364 3 0.9424 -3.9029 3.3655 0.1106 0.4505 2.4759 4 -0.6840 0.1918 -1.4212 0.9571 -0.3441 0.8522 5 0.1157 0.5490 -1.9417 0.3644 0.1050 -0.6973 6 -0.0544 -0.6845 -0.3377 -0.2032 -0.1004 -0.0810 7 -0.5454 2.6523 1.4862 -2.0801 -3.4942 2.1137 8 -0.3723 1.1947 -7.3229 0.0104 -0.7147 -1.8686 9 0.0511 0.7660 -6.1780 1.7725 2.0402 -2.9415 10 -0.0668 1.0162 -1.4085 -0.6058 -0.3214 -1.6610 <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 1 139.5193 95.7654 -132.1574 34.3758 89.65 2 -15.2891 70.5218 -49.3026 1.9767 89.71 3 -225.6307 272.5549 -228.7246 -60.6001 92.16 4 -30.9785 66.2828 -113.9733 -26.2230 112.53 5 -117.0554 -56.1355 5.8561 -55.7783 154.19 6 -8.3498 -3.3438 -9.4496 -7.0477 126.82 7 -128.5013 82.8339 -165.6335 -70.4336 93.15 8 28.8643 131.4428 5.9228 55.4100 86.74 9 93.9233 5.8366 220.8776 106.8791 84.76 10 -9.1139 1.7801 -40.7377 -16.0238 93.11 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 8044.7886 -3888.0147 -4065.7000 30.3579 2 -55.3732 -56.8566 124.1476 3.9726 3 568.5639 -511.0033 -202.7400 -48.3932 4 -58.5700 -73.6215 61.9102 -23.4271 5 -19.3854 -5.1790 -136.3871 -53.6505 6 -9.8038 -13.1999 2.5329 -6.8236 7 1053.1245 -1468.4834 227.4262 -62.6442 8 205.6102 17.7975 -64.3123 53.0318 9 -1082.6931 103.7864 1283.5906 101.5613 10 214.6842 -88.4642 -164.8795 -12.8865 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5816 -0.2010 -0.4010 1.1837 0.7891 2 -0.0002 -0.0076 -0.0814 0.0893 0.0595 3 -0.0051 -0.0782 -0.2446 0.3278 0.2185 4 -0.0017 -0.0023 -0.0025 0.0065 0.0044 5 -0.0008 -0.0016 -0.0198 0.0222 0.0148 6 -0.0005 -0.0021 -0.0000 0.0026 0.0018 7 -0.1804 -0.0546 -0.0048 0.2398 0.1599 8 -0.0014 -0.0112 -0.2397 0.2523 0.1682 9 -0.0942 -0.0006 -0.1901 0.2848 0.1899 10 -0.0045 -0.0061 -0.0513 0.0620 0.0413 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5398 eV 273.10 nm f=0.7598 =0.000 113 -> 114 0.69079 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16599734 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 4.9412 eV 250.92 nm f=0.0573 =0.000 109 -> 114 0.45689 113 -> 115 0.41796 113 -> 116 -0.17619 113 -> 117 0.11591 113 -> 119 0.14060 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2824 eV 234.71 nm f=0.2083 =0.000 109 -> 114 0.21726 110 -> 124 0.13276 112 -> 115 0.18658 112 -> 116 0.36873 113 -> 115 -0.35730 113 -> 119 0.22838 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3268 eV 232.75 nm f=0.0042 =0.000 109 -> 114 -0.19919 110 -> 124 0.15965 112 -> 115 0.20652 112 -> 116 0.38073 113 -> 115 0.29818 113 -> 116 -0.12855 113 -> 119 -0.23669 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6816 eV 218.22 nm f=0.0142 =0.000 106 -> 115 -0.18702 106 -> 119 0.11920 107 -> 114 -0.16332 107 -> 115 -0.28252 107 -> 119 0.18872 113 -> 118 0.18549 113 -> 123 -0.16583 113 -> 125 0.16463 113 -> 130 -0.12873 113 -> 131 -0.10672 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7727 eV 214.78 nm f=0.0017 =0.000 106 -> 115 0.15299 106 -> 119 -0.10611 107 -> 114 0.12958 107 -> 115 0.24123 107 -> 119 -0.15593 113 -> 117 0.16189 113 -> 118 0.23605 113 -> 123 -0.21102 113 -> 125 0.19977 113 -> 130 -0.13333 113 -> 131 -0.11170 113 -> 136 0.11273 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8766 eV 210.98 nm f=0.1535 =0.000 108 -> 114 0.25107 109 -> 114 -0.30072 110 -> 114 0.16533 112 -> 114 -0.13440 113 -> 115 0.12312 113 -> 117 0.34558 113 -> 119 0.31340 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9471 eV 208.48 nm f=0.1613 =0.000 105 -> 115 0.11502 108 -> 114 0.39699 109 -> 114 0.12131 110 -> 114 0.19465 112 -> 114 -0.24362 113 -> 117 -0.30550 113 -> 119 -0.12431 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0535 eV 204.82 nm f=0.1826 =0.000 109 -> 114 0.22730 112 -> 114 -0.13159 113 -> 116 0.29917 113 -> 117 0.26655 113 -> 118 0.14040 113 -> 119 -0.23475 113 -> 120 0.19205 113 -> 121 -0.10713 113 -> 130 0.11701 113 -> 131 0.11498 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1582 eV 201.33 nm f=0.0397 =0.000 107 -> 114 0.10870 110 -> 115 0.20690 110 -> 116 0.33853 112 -> 114 0.11935 112 -> 115 -0.10664 112 -> 119 0.13211 112 -> 121 -0.20033 112 -> 123 0.11540 112 -> 124 -0.33804 113 -> 116 0.10990 113 -> 121 0.10412 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95011 -25.27294 -25.26572 -19.63404 -14.84737 Alpha occ. eigenvalues -- -14.78609 -14.77378 -14.76698 -14.75222 -10.64541 Alpha occ. eigenvalues -- -10.64226 -10.63595 -10.63074 -10.61678 -10.60179 Alpha occ. eigenvalues -- -10.59873 -10.59854 -10.59806 -10.59518 -10.58868 Alpha occ. eigenvalues -- -10.58460 -10.58092 -10.57734 -10.57542 -10.57502 Alpha occ. eigenvalues -- -10.57008 -10.56788 -10.56761 -10.56572 -10.56512 Alpha occ. eigenvalues -- -10.53790 -8.31476 -6.23531 -6.23322 -6.23135 Alpha occ. eigenvalues -- -1.39097 -1.38552 -1.21229 -1.17286 -1.10118 Alpha occ. eigenvalues -- -1.03559 -1.02440 -0.99645 -0.99500 -0.95997 Alpha occ. eigenvalues -- -0.93619 -0.91446 -0.90864 -0.88434 -0.87285 Alpha occ. eigenvalues -- -0.86794 -0.84678 -0.83181 -0.77480 -0.75539 Alpha occ. eigenvalues -- -0.73913 -0.73621 -0.72256 -0.72157 -0.70374 Alpha occ. eigenvalues -- -0.68954 -0.67983 -0.65236 -0.64819 -0.64094 Alpha occ. eigenvalues -- -0.63315 -0.62580 -0.61394 -0.60471 -0.59119 Alpha occ. eigenvalues -- -0.58718 -0.57971 -0.57764 -0.56145 -0.55273 Alpha occ. eigenvalues -- -0.54820 -0.54065 -0.53910 -0.53070 -0.52377 Alpha occ. eigenvalues -- -0.51652 -0.51359 -0.51111 -0.50452 -0.49972 Alpha occ. eigenvalues -- -0.49436 -0.48631 -0.48294 -0.48141 -0.47544 Alpha occ. eigenvalues -- -0.46250 -0.46062 -0.45140 -0.44636 -0.44243 Alpha occ. eigenvalues -- -0.43845 -0.43225 -0.43007 -0.42268 -0.41788 Alpha occ. eigenvalues -- -0.41615 -0.41192 -0.38352 -0.36747 -0.36331 Alpha occ. eigenvalues -- -0.36263 -0.35886 -0.35120 -0.33497 -0.33104 Alpha occ. eigenvalues -- -0.32803 -0.31015 -0.28971 Alpha virt. eigenvalues -- -0.04763 -0.01505 -0.00854 -0.00703 0.00003 Alpha virt. eigenvalues -- 0.00276 0.00400 0.00710 0.01095 0.01211 Alpha virt. eigenvalues -- 0.01360 0.01970 0.02348 0.02601 0.02636 Alpha virt. eigenvalues -- 0.02864 0.03302 0.03358 0.03876 0.04093 Alpha virt. eigenvalues -- 0.04519 0.04677 0.04985 0.05270 0.05552 Alpha virt. eigenvalues -- 0.05638 0.05708 0.05898 0.06258 0.06724 Alpha virt. eigenvalues -- 0.06981 0.07466 0.07638 0.07986 0.08128 Alpha virt. eigenvalues -- 0.08266 0.08661 0.09089 0.09306 0.09696 Alpha virt. eigenvalues -- 0.10065 0.10421 0.10612 0.10745 0.10927 Alpha virt. eigenvalues -- 0.11197 0.11519 0.11673 0.11885 0.12211 Alpha virt. eigenvalues -- 0.12441 0.12583 0.12662 0.12809 0.13108 Alpha virt. eigenvalues -- 0.13124 0.13255 0.13573 0.13728 0.13960 Alpha virt. eigenvalues -- 0.13998 0.14257 0.14290 0.14630 0.14932 Alpha virt. eigenvalues -- 0.15094 0.15193 0.15336 0.15498 0.15892 Alpha virt. eigenvalues -- 0.16101 0.16252 0.16569 0.16905 0.16949 Alpha virt. eigenvalues -- 0.16976 0.17385 0.17439 0.17784 0.18106 Alpha virt. eigenvalues -- 0.18282 0.18475 0.18626 0.18968 0.19105 Alpha virt. eigenvalues -- 0.19191 0.19486 0.19629 0.19834 0.20131 Alpha virt. eigenvalues -- 0.20433 0.20612 0.20823 0.21359 0.21446 Alpha virt. eigenvalues -- 0.21662 0.21744 0.21924 0.22389 0.22520 Alpha virt. eigenvalues -- 0.22676 0.22780 0.23271 0.23605 0.23732 Alpha virt. eigenvalues -- 0.24159 0.24250 0.24415 0.24684 0.25168 Alpha virt. eigenvalues -- 0.25340 0.25595 0.25736 0.26021 0.26332 Alpha virt. eigenvalues -- 0.26413 0.26625 0.26771 0.26941 0.27114 Alpha virt. eigenvalues -- 0.27208 0.27519 0.27921 0.28029 0.28299 Alpha virt. eigenvalues -- 0.28330 0.28469 0.28598 0.28912 0.29335 Alpha virt. eigenvalues -- 0.29542 0.29558 0.29758 0.29950 0.30221 Alpha virt. eigenvalues -- 0.30663 0.30699 0.30865 0.30914 0.31242 Alpha virt. eigenvalues -- 0.31430 0.31789 0.32252 0.32364 0.32555 Alpha virt. eigenvalues -- 0.32687 0.33357 0.33527 0.33762 0.33932 Alpha virt. eigenvalues -- 0.34543 0.34680 0.34943 0.35050 0.35414 Alpha virt. eigenvalues -- 0.35596 0.35974 0.36084 0.36614 0.36850 Alpha virt. eigenvalues -- 0.36994 0.37368 0.37673 0.38177 0.38247 Alpha virt. eigenvalues -- 0.38763 0.39275 0.39590 0.39733 0.40177 Alpha virt. eigenvalues -- 0.40487 0.40656 0.40998 0.41866 0.41995 Alpha virt. eigenvalues -- 0.42233 0.42622 0.42799 0.43309 0.43405 Alpha virt. eigenvalues -- 0.43888 0.44085 0.44211 0.44651 0.44838 Alpha virt. eigenvalues -- 0.45115 0.45456 0.46170 0.46845 0.47097 Alpha virt. eigenvalues -- 0.47216 0.47304 0.47872 0.48186 0.48671 Alpha virt. eigenvalues -- 0.48732 0.49262 0.49505 0.49641 0.49994 Alpha virt. eigenvalues -- 0.50327 0.50427 0.51117 0.51343 0.51696 Alpha virt. eigenvalues -- 0.51946 0.52089 0.52511 0.52642 0.53417 Alpha virt. eigenvalues -- 0.53475 0.54012 0.54120 0.54588 0.55087 Alpha virt. eigenvalues -- 0.55543 0.55976 0.56270 0.56607 0.56952 Alpha virt. eigenvalues -- 0.57667 0.57688 0.58426 0.58515 0.58771 Alpha virt. eigenvalues -- 0.58999 0.59421 0.60237 0.60456 0.60742 Alpha virt. eigenvalues -- 0.61205 0.61635 0.61968 0.62083 0.62237 Alpha virt. eigenvalues -- 0.62723 0.63256 0.63349 0.63926 0.64191 Alpha virt. eigenvalues -- 0.64551 0.64878 0.65113 0.65879 0.65954 Alpha virt. eigenvalues -- 0.66036 0.66478 0.66618 0.67247 0.67424 Alpha virt. eigenvalues -- 0.67910 0.68238 0.68381 0.68743 0.69239 Alpha virt. eigenvalues -- 0.69383 0.69610 0.70051 0.70345 0.70452 Alpha virt. eigenvalues -- 0.70781 0.70956 0.71765 0.71800 0.72312 Alpha virt. eigenvalues -- 0.72606 0.73033 0.73507 0.73684 0.74340 Alpha virt. eigenvalues -- 0.74386 0.75160 0.75528 0.75677 0.75985 Alpha virt. eigenvalues -- 0.76157 0.76554 0.76675 0.76997 0.77097 Alpha virt. eigenvalues -- 0.77478 0.77813 0.78345 0.78620 0.78741 Alpha virt. eigenvalues -- 0.78845 0.79228 0.79883 0.79987 0.80265 Alpha virt. eigenvalues -- 0.80556 0.81082 0.81370 0.82038 0.82121 Alpha virt. eigenvalues -- 0.82448 0.82775 0.83144 0.83441 0.83645 Alpha virt. eigenvalues -- 0.83969 0.84434 0.84650 0.84963 0.85477 Alpha virt. eigenvalues -- 0.85669 0.85961 0.86472 0.86561 0.86827 Alpha virt. eigenvalues -- 0.87468 0.87753 0.88282 0.88350 0.88906 Alpha virt. eigenvalues -- 0.89447 0.89906 0.89959 0.90443 0.90816 Alpha virt. eigenvalues -- 0.90837 0.91460 0.91629 0.91937 0.92068 Alpha virt. eigenvalues -- 0.92468 0.92584 0.92784 0.93037 0.93714 Alpha virt. eigenvalues -- 0.93917 0.94187 0.94716 0.94984 0.95618 Alpha virt. eigenvalues -- 0.95728 0.95946 0.96448 0.96872 0.97129 Alpha virt. eigenvalues -- 0.97441 0.98045 0.98171 0.98430 0.98895 Alpha virt. eigenvalues -- 0.99414 0.99790 1.00208 1.00369 1.00546 Alpha virt. eigenvalues -- 1.01077 1.01159 1.01896 1.02252 1.02493 Alpha virt. eigenvalues -- 1.02885 1.03238 1.03554 1.03874 1.04445 Alpha virt. eigenvalues -- 1.04847 1.05374 1.05659 1.05912 1.06172 Alpha virt. eigenvalues -- 1.07184 1.07680 1.07835 1.08234 1.08654 Alpha virt. eigenvalues -- 1.08974 1.09567 1.09768 1.10082 1.10743 Alpha virt. eigenvalues -- 1.11732 1.12179 1.12743 1.13004 1.13405 Alpha virt. eigenvalues -- 1.13915 1.14234 1.14547 1.15028 1.15325 Alpha virt. eigenvalues -- 1.15842 1.16835 1.17684 1.18373 1.18780 Alpha virt. eigenvalues -- 1.19273 1.19611 1.20110 1.20473 1.21201 Alpha virt. eigenvalues -- 1.21279 1.21784 1.22316 1.22713 1.23256 Alpha virt. eigenvalues -- 1.24058 1.24427 1.24595 1.25062 1.25578 Alpha virt. eigenvalues -- 1.26102 1.26791 1.27302 1.27958 1.28092 Alpha virt. eigenvalues -- 1.28953 1.29361 1.30118 1.30323 1.31261 Alpha virt. eigenvalues -- 1.31896 1.32384 1.32861 1.33604 1.34012 Alpha virt. eigenvalues -- 1.34530 1.35291 1.36560 1.36599 1.36994 Alpha virt. eigenvalues -- 1.37421 1.38284 1.38467 1.38910 1.39472 Alpha virt. eigenvalues -- 1.40066 1.41432 1.42138 1.42471 1.42724 Alpha virt. eigenvalues -- 1.43050 1.44069 1.44276 1.45079 1.45333 Alpha virt. eigenvalues -- 1.45512 1.46783 1.47121 1.47328 1.47482 Alpha virt. eigenvalues -- 1.48730 1.48927 1.49390 1.50271 1.50353 Alpha virt. eigenvalues -- 1.50811 1.51791 1.52091 1.52465 1.52520 Alpha virt. eigenvalues -- 1.53512 1.54540 1.54734 1.54987 1.55945 Alpha virt. eigenvalues -- 1.56527 1.56825 1.58033 1.58970 1.59576 Alpha virt. eigenvalues -- 1.60158 1.60394 1.61124 1.61236 1.63002 Alpha virt. eigenvalues -- 1.63352 1.64087 1.65081 1.66059 1.66819 Alpha virt. eigenvalues -- 1.67536 1.68105 1.69774 1.70252 1.70356 Alpha virt. eigenvalues -- 1.70960 1.71698 1.72316 1.73348 1.74472 Alpha virt. eigenvalues -- 1.74670 1.75517 1.75823 1.76492 1.76870 Alpha virt. eigenvalues -- 1.78222 1.79282 1.80171 1.80476 1.81617 Alpha virt. eigenvalues -- 1.82006 1.82322 1.82890 1.83972 1.84548 Alpha virt. eigenvalues -- 1.85833 1.86665 1.87305 1.88820 1.89632 Alpha virt. eigenvalues -- 1.90103 1.90672 1.91448 1.91534 1.92872 Alpha virt. eigenvalues -- 1.93229 1.94003 1.95433 1.96567 1.98176 Alpha virt. eigenvalues -- 1.99524 1.99785 2.00853 2.01922 2.02497 Alpha virt. eigenvalues -- 2.02636 2.03743 2.04278 2.04686 2.06733 Alpha virt. eigenvalues -- 2.06950 2.07266 2.07971 2.08476 2.09599 Alpha virt. eigenvalues -- 2.10929 2.11384 2.12644 2.13305 2.13759 Alpha virt. eigenvalues -- 2.14118 2.15274 2.17429 2.18092 2.18238 Alpha virt. eigenvalues -- 2.19197 2.19424 2.20572 2.21205 2.23430 Alpha virt. eigenvalues -- 2.23878 2.25756 2.26873 2.27410 2.29129 Alpha virt. eigenvalues -- 2.29530 2.31805 2.32059 2.32514 2.34145 Alpha virt. eigenvalues -- 2.34848 2.35790 2.37437 2.38175 2.39306 Alpha virt. eigenvalues -- 2.40108 2.41053 2.42640 2.42980 2.43488 Alpha virt. eigenvalues -- 2.44993 2.46852 2.47281 2.47504 2.48807 Alpha virt. eigenvalues -- 2.48943 2.50606 2.52660 2.53214 2.54370 Alpha virt. eigenvalues -- 2.54432 2.56057 2.56632 2.57531 2.58091 Alpha virt. eigenvalues -- 2.58781 2.60298 2.61290 2.62386 2.63085 Alpha virt. eigenvalues -- 2.65736 2.66537 2.67243 2.69267 2.70327 Alpha virt. eigenvalues -- 2.70524 2.71772 2.72396 2.75356 2.76343 Alpha virt. eigenvalues -- 2.79534 2.80707 2.83316 2.84557 2.86875 Alpha virt. eigenvalues -- 2.88400 2.89121 2.90318 2.90895 2.92786 Alpha virt. eigenvalues -- 2.93341 2.93857 2.94144 2.94945 2.95324 Alpha virt. eigenvalues -- 2.95623 2.96400 2.97780 2.98202 2.99562 Alpha virt. eigenvalues -- 2.99830 3.00034 3.00621 3.01901 3.02464 Alpha virt. eigenvalues -- 3.04333 3.05654 3.05763 3.07020 3.07379 Alpha virt. eigenvalues -- 3.08944 3.09917 3.11023 3.11776 3.12447 Alpha virt. eigenvalues -- 3.13399 3.14039 3.15397 3.15573 3.16511 Alpha virt. eigenvalues -- 3.17321 3.17915 3.19024 3.19729 3.20419 Alpha virt. eigenvalues -- 3.21263 3.23306 3.23600 3.24356 3.24679 Alpha virt. eigenvalues -- 3.25634 3.26752 3.28075 3.28581 3.29081 Alpha virt. eigenvalues -- 3.30569 3.30855 3.31351 3.32700 3.33486 Alpha virt. eigenvalues -- 3.34571 3.34807 3.35147 3.36255 3.36894 Alpha virt. eigenvalues -- 3.37447 3.38084 3.39423 3.39887 3.40564 Alpha virt. eigenvalues -- 3.40766 3.41523 3.41653 3.41952 3.42381 Alpha virt. eigenvalues -- 3.43145 3.43931 3.45331 3.45523 3.46468 Alpha virt. eigenvalues -- 3.46558 3.46919 3.47595 3.48351 3.49160 Alpha virt. eigenvalues -- 3.49543 3.50030 3.50526 3.51218 3.51729 Alpha virt. eigenvalues -- 3.51879 3.53161 3.53622 3.54827 3.55118 Alpha virt. eigenvalues -- 3.55716 3.56298 3.56756 3.57541 3.58666 Alpha virt. eigenvalues -- 3.59152 3.59523 3.59981 3.60321 3.60823 Alpha virt. eigenvalues -- 3.61016 3.61597 3.61971 3.62627 3.63341 Alpha virt. eigenvalues -- 3.63708 3.63846 3.64338 3.65111 3.65491 Alpha virt. eigenvalues -- 3.66150 3.66692 3.67316 3.68296 3.68618 Alpha virt. eigenvalues -- 3.69208 3.69714 3.70357 3.70775 3.71777 Alpha virt. eigenvalues -- 3.72483 3.72844 3.72987 3.73581 3.74305 Alpha virt. eigenvalues -- 3.74571 3.75989 3.76576 3.77404 3.77945 Alpha virt. eigenvalues -- 3.78603 3.78800 3.80545 3.81350 3.82051 Alpha virt. eigenvalues -- 3.82603 3.83759 3.85044 3.85917 3.86676 Alpha virt. eigenvalues -- 3.87007 3.88254 3.88717 3.89391 3.89741 Alpha virt. eigenvalues -- 3.90780 3.91115 3.92455 3.93062 3.94194 Alpha virt. eigenvalues -- 3.94366 3.96423 3.97619 3.98831 4.00297 Alpha virt. eigenvalues -- 4.01593 4.03013 4.03627 4.04242 4.05764 Alpha virt. eigenvalues -- 4.06798 4.07014 4.07550 4.08181 4.08593 Alpha virt. eigenvalues -- 4.09467 4.10084 4.12072 4.13669 4.14043 Alpha virt. eigenvalues -- 4.14158 4.14817 4.15605 4.17162 4.18120 Alpha virt. eigenvalues -- 4.18325 4.20925 4.21217 4.22422 4.23103 Alpha virt. eigenvalues -- 4.25627 4.26736 4.32679 4.34017 4.34973 Alpha virt. eigenvalues -- 4.36328 4.39883 4.43256 4.43947 4.50965 Alpha virt. eigenvalues -- 4.52886 4.53200 4.56165 4.56990 4.59734 Alpha virt. eigenvalues -- 4.67669 4.68730 4.71255 4.79843 4.80186 Alpha virt. eigenvalues -- 4.81130 4.81843 4.81978 4.88685 4.89876 Alpha virt. eigenvalues -- 4.90508 4.94875 4.97926 5.00677 5.03651 Alpha virt. eigenvalues -- 5.03972 5.06086 5.09039 5.09258 5.09565 Alpha virt. eigenvalues -- 5.10953 5.12883 5.14335 5.15971 5.16373 Alpha virt. eigenvalues -- 5.20211 5.21513 5.24637 5.27759 5.28750 Alpha virt. eigenvalues -- 5.32326 5.33937 5.37693 5.43974 5.45498 Alpha virt. eigenvalues -- 5.49279 5.52835 5.60402 5.62352 5.70841 Alpha virt. eigenvalues -- 5.78368 5.78873 5.94105 6.04544 6.50746 Alpha virt. eigenvalues -- 6.58726 6.65405 6.77134 6.91402 6.98459 Alpha virt. eigenvalues -- 6.99088 7.11210 7.15957 7.26256 7.48694 Alpha virt. eigenvalues -- 8.15353 8.16314 8.16791 8.19828 8.20220 Alpha virt. eigenvalues -- 8.24484 8.24717 8.25394 8.27535 8.28609 Alpha virt. eigenvalues -- 8.29760 8.30498 8.30632 8.32227 8.32693 Alpha virt. eigenvalues -- 8.35382 8.37816 8.38458 8.39717 8.40125 Alpha virt. eigenvalues -- 8.40580 8.41265 8.43122 8.43958 8.44547 Alpha virt. eigenvalues -- 8.45717 8.46433 8.47957 8.48812 8.50616 Alpha virt. eigenvalues -- 8.54793 8.55057 8.56459 8.57989 8.61083 Alpha virt. eigenvalues -- 8.62511 8.63800 8.64215 8.66027 8.67656 Alpha virt. eigenvalues -- 8.68877 8.69449 8.71016 8.72725 8.72985 Alpha virt. eigenvalues -- 8.75731 8.78066 8.79790 8.82049 8.84516 Alpha virt. eigenvalues -- 8.88489 8.90998 9.10157 9.16921 9.20796 Alpha virt. eigenvalues -- 9.22906 9.26530 9.29415 9.50938 9.58530 Alpha virt. eigenvalues -- 9.75238 9.79842 17.54187 17.93510 18.04437 Alpha virt. eigenvalues -- 23.79388 23.82754 23.94602 23.99858 24.06496 Alpha virt. eigenvalues -- 24.08763 24.10362 24.10943 24.11912 24.14027 Alpha virt. eigenvalues -- 24.15096 24.15473 24.16865 24.18781 24.22082 Alpha virt. eigenvalues -- 24.24174 24.25834 24.26829 24.27928 24.32198 Alpha virt. eigenvalues -- 24.33133 24.36826 35.70890 35.72254 35.82401 Alpha virt. eigenvalues -- 35.84376 35.96197 50.29168 67.00878 67.05061 Alpha virt. eigenvalues -- 189.68974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.294059 -0.005704 0.000005 0.018461 -0.013268 -0.005687 2 F -0.005704 9.227260 0.000174 -0.003875 -0.002197 -0.002071 3 F 0.000005 0.000174 9.311353 0.002676 0.000583 0.000140 4 O 0.018461 -0.003875 0.002676 8.256345 0.053120 -0.055257 5 N -0.013268 -0.002197 0.000583 0.053120 6.692434 -0.128658 6 N -0.005687 -0.002071 0.000140 -0.055257 -0.128658 7.336016 7 N 0.000420 -0.000414 0.001171 -0.004597 0.028312 -0.016014 8 N -0.290371 -0.000309 -0.000019 0.026658 -0.002828 0.001354 9 N 0.000045 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.003683 -0.002250 0.001234 0.013570 -0.026035 0.268853 11 C -0.012437 -0.006283 -0.013880 -0.027281 0.227933 -0.235687 12 C 0.240750 -0.051513 0.000767 -0.015917 -0.381759 -0.235818 13 C -0.048564 -0.096639 -0.028083 0.267853 -0.150048 0.058458 14 C 0.221978 -0.020798 0.004810 -0.081058 0.016471 -0.073423 15 C -0.174178 -0.028860 -0.003178 0.079490 -0.010243 0.005915 16 C -0.797535 0.025256 0.000210 0.011099 0.010363 -0.033830 17 C -2.633552 -0.002900 -0.000002 -0.051922 0.012736 0.015915 18 C 2.114392 0.005243 0.000006 -0.006794 0.010298 -0.018108 19 C -0.013141 -0.000000 -0.000000 -0.000251 -0.000177 0.000154 20 C 0.275671 -0.000088 -0.000001 0.001141 -0.002324 0.002938 21 C -0.206798 -0.000053 -0.000000 -0.000955 -0.000291 0.002480 22 C -0.020931 -0.000003 -0.000000 0.001509 -0.000865 0.000878 23 C -0.029774 -0.000001 0.000000 0.000193 -0.000814 0.000383 24 C -0.042196 0.000003 0.000001 -0.003346 0.001388 -0.001403 25 C 0.285057 0.000154 -0.000001 0.025819 -0.002145 -0.008233 26 C -0.093863 -0.007628 -0.065055 -0.083350 0.026693 0.191698 27 C 0.023322 0.013341 -0.038200 -0.095030 0.136218 0.081478 28 C 0.018311 -0.006398 0.297527 0.044979 0.038875 -0.014548 29 C -0.006380 0.068071 -0.196915 0.030479 0.019945 0.016897 30 C -0.026134 -0.005201 0.035332 -0.003561 0.037220 -0.017598 31 C -0.103753 0.163025 0.011625 -0.034413 0.093480 0.011021 32 H 0.000253 -0.000050 -0.000039 0.000817 0.023521 -0.055551 33 H -0.000020 0.002515 -0.001890 -0.003525 -0.079806 0.001814 34 H 0.013857 -0.001593 0.000494 0.034981 -0.076734 0.102205 35 H -0.159445 0.015713 0.000102 -0.013430 -0.004941 -0.008544 36 H -0.199431 -0.000046 -0.000000 -0.000077 -0.000789 0.000625 37 H 0.010959 0.000003 0.000000 -0.000280 0.000306 -0.000237 38 H 0.000608 -0.000000 -0.000000 0.000024 0.000001 0.000016 39 H 0.000083 0.000000 0.000000 -0.000278 -0.000057 0.000327 40 H 0.003573 0.000052 -0.000011 0.005894 0.003734 -0.006427 41 H -0.001412 -0.001162 -0.021472 -0.003747 0.006225 -0.010874 42 H 0.000015 -0.001280 -0.011527 -0.000271 0.000051 -0.000153 43 H 0.000856 -0.018382 -0.000935 0.000027 -0.001003 0.000114 44 H -0.002049 -0.000560 -0.000054 0.009807 0.019645 -0.009143 45 H -0.059290 -0.002258 0.000032 -0.021444 -0.065451 0.020507 46 H -0.001670 -0.001754 0.000585 -0.019604 -0.003338 0.002114 47 H 0.010369 0.000220 -0.000174 -0.001373 -0.000553 0.000130 48 H -0.000606 0.002593 -0.001397 0.008721 0.001418 -0.001058 7 8 9 10 11 12 1 S 0.000420 -0.290371 0.000045 0.003683 -0.012437 0.240750 2 F -0.000414 -0.000309 -0.000000 -0.002250 -0.006283 -0.051513 3 F 0.001171 -0.000019 0.000000 0.001234 -0.013880 0.000767 4 O -0.004597 0.026658 0.000000 0.013570 -0.027281 -0.015917 5 N 0.028312 -0.002828 0.000000 -0.026035 0.227933 -0.381759 6 N -0.016014 0.001354 -0.000000 0.268853 -0.235687 -0.235818 7 N 6.899019 -0.000108 0.000000 0.283097 0.177315 0.067148 8 N -0.000108 7.027517 0.000023 0.001733 0.005587 0.160130 9 N 0.000000 0.000023 6.989546 0.000000 0.000000 -0.000001 10 C 0.283097 0.001733 0.000000 5.273939 -0.314292 -0.036076 11 C 0.177315 0.005587 0.000000 -0.314292 6.615360 -1.171620 12 C 0.067148 0.160130 -0.000001 -0.036076 -1.171620 14.327371 13 C -0.000063 0.092906 -0.000011 -0.051490 0.323314 -2.357675 14 C 0.007265 -0.358001 0.000019 -0.020499 -0.056059 0.776661 15 C 0.001255 0.140906 -0.000000 0.002288 -0.010767 -0.315746 16 C 0.002948 0.441633 -0.000123 -0.013762 0.016535 0.331082 17 C -0.000483 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-0.000134 -0.001584 0.000070 34 H -0.000907 0.000129 0.000992 -0.033429 -0.032613 -0.000252 35 H -0.000299 -0.000002 0.000002 -0.003043 -0.000814 -0.000361 36 H -0.039062 0.002389 -0.000190 -0.000293 0.000090 0.000001 37 H 0.588136 -0.008342 0.001138 -0.003329 0.000009 -0.000000 38 H -0.008342 0.519350 -0.001620 0.001593 -0.000002 0.000000 39 H 0.001138 -0.001620 0.517189 -0.010162 -0.000015 -0.000000 40 H -0.003329 0.001593 -0.010162 0.607929 0.001410 0.000006 41 H 0.000009 -0.000002 -0.000015 0.001410 0.552338 0.002595 42 H -0.000000 0.000000 -0.000000 0.000006 0.002595 0.529656 43 H 0.000000 -0.000000 -0.000000 0.000003 -0.000044 0.013632 44 H 0.000340 -0.000017 0.000014 0.000582 0.000090 -0.000408 45 H 0.000586 -0.000162 -0.000183 -0.002545 -0.004368 -0.000184 46 H 0.000448 -0.000048 0.000298 -0.007475 -0.001119 -0.000096 47 H -0.000518 0.000045 -0.000051 0.001860 -0.000096 0.000133 48 H 0.000028 -0.000001 -0.000011 0.000460 -0.002070 -0.000558 43 44 45 46 47 48 1 S 0.000856 -0.002049 -0.059290 -0.001670 0.010369 -0.000606 2 F -0.018382 -0.000560 -0.002258 -0.001754 0.000220 0.002593 3 F -0.000935 -0.000054 0.000032 0.000585 -0.000174 -0.001397 4 O 0.000027 0.009807 -0.021444 -0.019604 -0.001373 0.008721 5 N -0.001003 0.019645 -0.065451 -0.003338 -0.000553 0.001418 6 N 0.000114 -0.009143 0.020507 0.002114 0.000130 -0.001058 7 N 0.000019 -0.006344 0.005150 -0.000058 0.000072 0.000263 8 N -0.000140 0.010299 -0.026169 -0.007939 0.002878 0.006549 9 N 0.000000 -0.000000 -0.000004 0.000001 0.000000 -0.000000 10 C -0.000285 -0.001032 -0.025105 -0.001574 0.000303 0.001260 11 C 0.001872 0.048643 0.008191 0.004993 -0.001044 -0.008502 12 C -0.001203 0.316240 0.214153 -0.015004 -0.036186 0.019505 13 C 0.010665 -0.137943 0.037948 -0.034598 -0.024948 0.031114 14 C -0.004116 0.026542 0.015418 0.032286 -0.085785 -0.159594 15 C 0.003181 -0.000193 -0.065126 0.289581 0.546428 0.473499 16 C -0.002566 0.010647 0.081744 0.012877 -0.002573 -0.072791 17 C -0.000104 -0.007068 0.024530 -0.014553 0.004960 -0.006316 18 C -0.000333 -0.007604 -0.034588 -0.002642 -0.016301 -0.000174 19 C 0.000000 0.000090 0.001171 0.000123 -0.000097 0.000011 20 C -0.000014 -0.002740 0.008848 -0.002188 -0.000982 0.002780 21 C -0.000009 -0.002123 -0.002621 0.002641 -0.001818 0.000313 22 C -0.000000 -0.000500 -0.001705 0.000703 -0.000133 0.000106 23 C 0.000000 0.000115 0.004932 0.001182 -0.000701 -0.000014 24 C 0.000003 0.001569 0.002669 0.000106 0.000268 -0.001327 25 C 0.000016 0.004059 -0.007834 0.009540 -0.001599 -0.002151 26 C 0.038418 -0.044873 -0.006051 0.029530 0.012569 0.019407 27 C -0.003297 0.006702 0.012139 0.024525 -0.005320 0.013123 28 C -0.012193 -0.002952 0.006429 0.001206 -0.007559 -0.014591 29 C -0.043882 0.005981 -0.000313 -0.002388 0.002258 0.012959 30 C 0.286346 0.070732 -0.024748 -0.002203 0.004951 0.016399 31 C -0.012165 0.049243 -0.043225 -0.014059 0.012230 0.052731 32 H -0.000054 0.001993 -0.004189 -0.000155 0.000014 0.000055 33 H -0.000286 -0.030407 0.018923 0.000464 -0.000340 -0.001119 34 H -0.000016 -0.006355 0.034852 0.009785 0.002624 -0.000641 35 H -0.005114 -0.031694 0.037124 0.017567 -0.036761 -0.029100 36 H -0.000005 -0.000867 -0.002586 -0.000776 0.001584 -0.000441 37 H 0.000000 0.000340 0.000586 0.000448 -0.000518 0.000028 38 H -0.000000 -0.000017 -0.000162 -0.000048 0.000045 -0.000001 39 H -0.000000 0.000014 -0.000183 0.000298 -0.000051 -0.000011 40 H 0.000003 0.000582 -0.002545 -0.007475 0.001860 0.000460 41 H -0.000044 0.000090 -0.004368 -0.001119 -0.000096 -0.002070 42 H 0.013632 -0.000408 -0.000184 -0.000096 0.000133 -0.000558 43 H 0.545030 -0.001913 0.000392 0.000323 0.000127 -0.001379 44 H -0.001913 0.616389 -0.128008 -0.003114 0.001609 0.002536 45 H 0.000392 -0.128008 0.695510 0.007411 -0.006222 -0.004600 46 H 0.000323 -0.003114 0.007411 0.547679 -0.035555 -0.050669 47 H 0.000127 0.001609 -0.006222 -0.035555 0.469816 -0.000283 48 H -0.001379 0.002536 -0.004600 -0.050669 -0.000283 0.518974 Mulliken charges: 1 1 S -0.588540 2 F -0.253351 3 F -0.285995 4 O -0.362028 5 N 0.493356 6 N -0.184106 7 N -0.390084 8 N 0.057449 9 N -0.316475 10 C 0.178519 11 C 0.038681 12 C -0.848928 13 C -0.445627 14 C -0.294920 15 C -0.840385 16 C 0.937942 17 C 0.438241 18 C -0.396482 19 C -0.690488 20 C 0.613959 21 C -0.223050 22 C -0.307952 23 C 0.830152 24 C -0.496911 25 C 0.019794 26 C 0.212217 27 C -0.199512 28 C -0.015739 29 C -0.128750 30 C -0.235982 31 C 0.275988 32 H 0.111908 33 H 0.107296 34 H 0.421982 35 H 0.265955 36 H 0.153879 37 H 0.140447 38 H 0.188625 39 H 0.205533 40 H 0.101846 41 H 0.187035 42 H 0.198946 43 H 0.208410 44 H 0.224095 45 H 0.300322 46 H 0.226611 47 H 0.191526 48 H 0.174591 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.588540 2 F -0.253351 3 F -0.285995 4 O 0.059953 5 N 0.493356 6 N -0.184106 7 N -0.390084 8 N 0.057449 9 N -0.316475 10 C 0.290426 11 C 0.145977 12 C -0.324510 13 C -0.445627 14 C -0.028965 15 C -0.247657 16 C 0.937942 17 C 0.592120 18 C -0.396482 19 C -0.690488 20 C 0.613959 21 C -0.082603 22 C -0.119327 23 C 0.830152 24 C -0.291378 25 C 0.121640 26 C 0.212217 27 C -0.012477 28 C -0.015739 29 C 0.070197 30 C -0.027572 31 C 0.275988 Electronic spatial extent (au): = 99957.2096 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0473 Y= 0.8960 Z= -3.0362 Tot= 12.4563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.2395 YY= -195.1234 ZZ= -236.6609 XY= -99.1847 XZ= -89.0523 YZ= -3.8147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4351 YY= 16.5512 ZZ= -24.9863 XY= -99.1847 XZ= -89.0523 YZ= -3.8147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.4599 YYY= -5125.3127 ZZZ= -3982.2817 XYY= -1027.0472 XXY= -1697.6085 XXZ= -1216.7794 XZZ= -998.4587 YZZ= -1562.6010 YYZ= -1185.0245 XYZ= -557.1606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4106.9718 YYYY= -94337.1138 ZZZZ= -60264.2055 XXXY= -2255.7653 XXXZ= -2818.5936 YYYX= -11976.2739 YYYZ= -27090.9819 ZZZX= -12467.2731 ZZZY= -24122.5894 XXYY= -16337.0522 XXZZ= -10956.4356 YYZZ= -21745.5887 XXYZ= -8441.8057 YYXZ= -4917.2396 ZZXY= -5430.5364 N-N= 3.126892805876D+03 E-N=-1.046052449240D+04 KE= 1.789523453001D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\23-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,0,-2 .963057,7.947475,6.664923\F,0,-2.011505,10.80314,2.889734\F,0,2.350433 ,9.529458,-0.057389\O,0,1.107023,8.41068,4.442219\N,0,1.134172,11.1707 ,5.057502\N,0,2.18272,10.901427,5.86091\N,0,2.701745,12.555605,4.41270 1\N,0,-0.483065,7.355953,6.490671\N,0,3.712689,4.224984,12.039363\C,0, 3.09549,11.756035,5.43931\C,0,1.462218,12.152984,4.199059\C,0,-0.08674 8,10.392948,5.137921\C,0,-0.044994,9.172813,4.182698\C,0,-1.330246,8.3 07959,4.366117\C,0,-1.303579,7.079377,3.446963\C,0,-1.463251,7.860841, 5.798748\C,0,-2.194705,7.255944,8.035823\C,0,-0.876002,7.01315,7.76967 1\C,0,2.938082,4.698281,11.320497\C,0,0.107474,6.424448,8.69682\C,0,-0 .143001,6.372004,10.074297\C,0,0.779594,5.803807,10.938402\C,0,1.97576 9,5.285763,10.42767\C,0,2.242414,5.340255,9.055335\C,0,1.310184,5.9075 41,8.199282\C,0,0.061079,9.664469,2.744107\C,0,1.175292,9.353171,1.965 816\C,0,1.265839,9.842489,0.671814\C,0,0.28664,10.64101,0.103423\C,0,- 0.829849,10.957612,0.870881\C,0,-0.920229,10.467502,2.162849\H,0,4.075 914,11.808809,5.890948\H,0,0.774566,12.537126,3.457949\H,0,0.973775,7. 975263,5.303789\H,0,-2.195501,8.928249,4.118768\H,0,-2.751221,7.051437 ,8.938377\H,0,-1.057102,6.792546,10.479344\H,0,0.584383,5.766338,12.00 4035\H,0,3.171413,4.937511,8.667884\H,0,1.505832,5.947239,7.13402\H,0, 1.965607,8.736364,2.373618\H,0,0.400005,11.002636,-0.911415\H,0,-1.629 125,11.578424,0.483679\H,0,-0.935016,11.038173,4.903695\H,0,-0.171302, 10.052922,6.171593\H,0,-0.41565,6.478943,3.655554\H,0,-2.191445,6.4651 94,3.611195\H,0,-1.283121,7.386011,2.398791\\Version=ES64L-G16RevA.03\ HF=-1795.3328331\RMSD=4.793e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 2 days 7 hours 4 minutes 58.5 seconds. Elapsed time: 0 days 13 hours 47 minutes 29.8 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 23 19:20:44 2024.