Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-99912.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= 99914. 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 1-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=ace tonitrile) ---------------------------------------------------------------------- 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=-58/1,2,3,8; 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 -2.99293 7.92764 6.67723 F -2.00703 10.81233 2.83567 F 2.41204 9.46948 -0.0001 O 1.07296 8.3934 4.4712 N 1.11726 11.16966 5.08444 N 2.15176 10.90649 5.91475 N 2.69969 12.55078 4.46238 N -0.5114 7.35818 6.48622 N 3.78985 4.28203 11.9786 C 3.07152 11.75925 5.5032 C 1.4641 12.14526 4.22729 C -0.10489 10.39612 5.14531 C -0.0645 9.169 4.19342 C -1.36522 8.31943 4.37215 C -1.3738 7.10424 3.43352 C -1.49941 7.85929 5.80035 C -2.20928 7.23562 8.04052 C -0.89096 7.00709 7.76532 C 2.9979 4.74434 11.26843 C 0.10968 6.42898 8.68138 C -0.10839 6.39847 10.06421 C 0.83284 5.84365 10.91635 C 2.01754 5.31622 10.38961 C 2.2513 5.34896 9.01052 C 1.3006 5.9026 8.16733 C 0.06244 9.65237 2.75135 C 1.18797 9.32545 1.99713 C 1.31326 9.79971 0.70158 C 0.35296 10.60032 0.10583 C -0.77559 10.93263 0.84689 C -0.89927 10.45775 2.1413 H 4.0426 11.81655 5.9743 H 0.79464 12.52467 3.4688 H 0.90465 7.9465 5.32041 H -2.21982 8.95704 4.13584 H -2.7578 7.022 8.94574 H -1.01157 6.82559 10.48583 H 0.65826 5.82551 11.98591 H 3.17002 4.94048 8.60542 H 1.47542 5.92426 7.09817 H 1.96127 8.70542 2.43013 H 0.48548 10.9539 -0.90938 H -1.5589 11.55592 0.43258 H -0.9462 11.04517 4.90069 H -0.21031 10.06142 6.17761 H -0.49464 6.48231 3.61465 H -2.27042 6.50289 3.59993 H -1.36508 7.42665 2.38995 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992925 7.927642 6.677230 2 9 0 -2.007033 10.812326 2.835665 3 9 0 2.412039 9.469483 -0.000096 4 8 0 1.072961 8.393402 4.471199 5 7 0 1.117262 11.169655 5.084442 6 7 0 2.151758 10.906488 5.914754 7 7 0 2.699693 12.550776 4.462379 8 7 0 -0.511401 7.358175 6.486217 9 7 0 3.789850 4.282027 11.978602 10 6 0 3.071522 11.759250 5.503199 11 6 0 1.464099 12.145261 4.227289 12 6 0 -0.104888 10.396122 5.145307 13 6 0 -0.064499 9.168999 4.193424 14 6 0 -1.365221 8.319434 4.372153 15 6 0 -1.373802 7.104236 3.433521 16 6 0 -1.499407 7.859292 5.800349 17 6 0 -2.209277 7.235621 8.040524 18 6 0 -0.890959 7.007085 7.765317 19 6 0 2.997895 4.744339 11.268428 20 6 0 0.109681 6.428976 8.681383 21 6 0 -0.108388 6.398471 10.064210 22 6 0 0.832844 5.843650 10.916350 23 6 0 2.017536 5.316221 10.389610 24 6 0 2.251298 5.348959 9.010525 25 6 0 1.300599 5.902603 8.167328 26 6 0 0.062444 9.652372 2.751354 27 6 0 1.187971 9.325455 1.997134 28 6 0 1.313264 9.799711 0.701579 29 6 0 0.352959 10.600325 0.105834 30 6 0 -0.775586 10.932626 0.846888 31 6 0 -0.899273 10.457753 2.141304 32 1 0 4.042598 11.816550 5.974297 33 1 0 0.794639 12.524669 3.468799 34 1 0 0.904647 7.946499 5.320407 35 1 0 -2.219815 8.957037 4.135842 36 1 0 -2.757796 7.021999 8.945739 37 1 0 -1.011567 6.825587 10.485825 38 1 0 0.658264 5.825506 11.985906 39 1 0 3.170020 4.940480 8.605422 40 1 0 1.475416 5.924264 7.098173 41 1 0 1.961273 8.705415 2.430130 42 1 0 0.485478 10.953900 -0.909382 43 1 0 -1.558898 11.555923 0.432584 44 1 0 -0.946196 11.045171 4.900685 45 1 0 -0.210306 10.061419 6.177608 46 1 0 -0.494639 6.482305 3.614647 47 1 0 -2.270419 6.502894 3.599927 48 1 0 -1.365079 7.426652 2.389949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727978 5.419683 0.000000 4 O 4.649186 4.244117 4.789944 0.000000 5 N 5.471861 3.865993 5.515393 2.843521 0.000000 6 N 5.993551 5.175442 6.092469 3.092451 1.352352 7 N 7.660603 5.274626 5.430543 4.464313 2.190558 8 N 2.553182 5.243530 7.421346 2.764452 4.375488 9 N 9.348855 12.642862 13.126205 8.980311 10.105028 10 C 7.268912 5.814131 5.997016 4.048235 2.083773 11 C 6.607237 3.970150 5.092069 3.780070 1.344178 12 C 4.096454 3.020898 5.802478 2.419222 1.447656 13 C 4.035584 2.884003 4.879461 1.404466 2.488593 14 C 2.848912 2.997871 5.891253 2.441314 3.846276 15 C 3.717688 3.808982 5.631759 2.953874 5.045649 16 C 1.733259 4.215145 7.178947 2.944315 4.279951 17 C 1.718013 6.318566 9.539301 4.985341 5.939773 18 C 2.539610 6.326685 8.790611 4.077998 5.342942 19 C 8.191608 11.531750 12.233145 7.951311 9.113899 20 C 3.986075 7.607013 9.482279 4.744737 6.035498 21 C 4.704312 8.679794 10.820070 6.054511 7.004606 22 C 6.078624 9.902026 11.610741 6.935334 7.903061 23 C 6.760622 10.171844 11.196035 6.737125 7.950974 24 C 6.292515 9.279583 9.909382 5.591296 7.112009 25 C 4.975492 7.966959 8.981355 4.462877 6.105705 26 C 5.265214 2.373886 3.622778 2.358817 2.976254 27 C 6.429391 3.622426 2.346916 2.646308 3.596880 28 C 7.599757 4.074811 1.344881 4.030569 4.596156 29 C 7.843559 3.614759 2.351560 4.944221 5.069007 30 C 6.923829 2.342257 3.608202 4.795875 4.647141 31 C 5.599952 1.354619 4.065349 3.685059 3.638032 32 H 8.069467 6.888941 6.622750 4.774515 3.125365 33 H 6.765525 3.344001 4.897283 4.260239 2.133179 34 H 4.127032 4.781714 5.735805 0.974272 3.238768 35 H 2.848860 2.275485 6.230783 3.357458 4.114803 36 H 2.453896 7.229331 10.618161 6.047888 6.865037 37 H 4.432347 8.683892 11.343095 6.555839 7.251054 38 H 6.777330 10.756351 12.649843 7.952162 8.740756 39 H 7.114981 9.724739 9.754042 5.780322 7.444040 40 H 4.914956 7.361357 7.989447 3.627617 5.630054 41 H 6.571672 4.511207 2.587081 2.247757 3.718898 42 H 8.877737 4.500892 2.596523 5.987649 6.030889 43 H 7.363183 2.555105 4.506527 5.765295 5.380596 44 H 4.130884 2.333217 6.146396 3.360555 2.075361 45 H 3.541976 3.867903 6.737292 2.709407 2.045883 46 H 4.208307 4.652229 5.517099 2.615978 5.170084 47 H 3.467235 4.384595 6.609556 3.938442 5.954731 48 H 4.613204 3.474702 4.914478 3.348171 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473199 6.431963 0.000000 9 N 9.128915 11.227389 7.624286 0.000000 10 C 1.320055 1.359440 5.759611 9.917444 0.000000 11 C 2.203400 1.321515 5.649916 11.283724 2.088243 12 C 2.438232 3.602027 3.345507 9.962182 3.475023 13 C 3.300551 4.376015 2.955623 9.967322 4.273118 14 C 4.630508 5.868213 2.474327 10.036607 5.726804 15 C 5.748322 6.878714 3.182322 10.375287 6.761185 16 C 4.757047 6.436818 1.302954 8.885037 6.015926 17 C 6.083814 8.071678 2.305140 7.760264 7.401897 18 C 5.280914 7.384761 1.379647 6.862047 6.587982 19 C 8.206696 10.361066 6.482040 1.159859 9.080323 20 C 5.645567 7.873029 2.463312 5.387456 6.876422 21 C 6.530579 8.781611 3.726323 4.831200 7.723510 22 C 7.237943 9.493387 4.871022 3.508694 8.325155 23 C 7.161944 9.377430 5.079525 2.595294 8.154785 24 C 6.362377 8.529529 4.247539 3.509269 7.352954 25 C 5.553146 7.738366 2.868478 4.832023 6.673385 26 C 3.993137 4.275913 4.420615 11.308239 4.589786 27 C 4.333162 4.331909 5.187477 11.481970 4.665149 28 C 5.394925 4.861498 6.538542 12.796467 5.476022 29 C 6.088757 5.318919 7.208879 13.881489 6.153474 30 C 5.852631 5.269511 6.681955 13.747317 6.096292 31 C 4.873303 4.766623 5.351271 12.525969 5.363156 32 H 2.099294 2.151366 6.393597 9.637666 1.080835 33 H 3.231560 2.148747 6.123987 12.220032 3.147832 34 H 3.266507 5.015752 1.926248 8.129226 4.389286 35 H 5.106421 6.101077 3.316519 10.930722 6.141686 36 H 6.955562 8.969508 3.347918 7.718638 8.262783 37 H 6.896018 9.101271 4.065794 5.634863 8.114136 38 H 8.056413 10.295637 5.827844 3.491305 9.113650 39 H 6.623428 8.677708 4.887652 3.492290 7.491937 40 H 5.165315 7.235809 2.525477 5.645541 6.256082 41 H 4.125968 4.411587 4.937713 10.680982 4.472395 42 H 7.024782 6.025660 8.283592 14.883981 6.961135 43 H 6.651686 5.946812 7.440753 14.657053 6.869736 44 H 3.262650 3.968812 4.036942 10.875070 4.124923 45 H 2.522416 4.196070 2.737412 9.113405 3.756042 46 H 5.645113 6.910047 3.002223 9.651622 6.643063 47 H 6.656254 7.875450 3.486591 10.576451 7.732274 48 H 6.074673 6.861048 4.184838 11.331559 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346027 1.553558 0.000000 14 C 4.760566 2.549282 1.563836 0.000000 15 C 5.839151 3.921335 2.560268 1.535516 0.000000 16 C 5.443015 2.968041 2.521210 1.506479 2.487521 17 C 7.220735 4.774882 4.810218 3.917145 4.683989 18 C 6.668193 4.355219 4.256211 3.668889 4.359706 19 C 10.329754 8.891711 8.888844 8.909360 9.277210 20 C 7.372199 5.318658 5.261163 4.931392 5.495157 21 C 8.340741 6.338520 6.491832 6.137527 6.787151 22 C 9.211532 7.410080 7.553867 7.333997 7.902600 23 C 9.215003 7.603472 7.587588 7.528089 7.942628 24 C 8.347979 6.779777 6.569633 6.589190 6.879340 25 C 7.383862 5.594615 5.322100 5.229820 5.568238 26 C 3.218310 2.512404 1.526214 2.538098 3.003523 27 C 3.605710 3.567745 2.533150 3.629268 3.682350 28 C 4.237333 4.702508 3.806443 4.778976 4.685020 29 C 4.539587 5.064347 4.351018 5.133818 5.126192 30 C 4.232468 4.383387 3.849068 4.427633 4.658874 31 C 3.575548 3.107874 2.562993 3.125092 3.625063 32 H 3.131892 4.461668 5.200892 6.636354 7.615697 33 H 1.080479 2.854915 3.538887 4.813008 5.838191 34 H 4.374642 2.655273 1.924537 2.488085 3.075886 35 H 4.872818 2.750073 2.166479 1.092113 2.154499 36 H 8.144690 5.732880 5.869238 4.953816 5.683903 37 H 8.578877 6.487829 6.781064 6.303462 7.067096 38 H 10.039164 8.262368 8.510235 8.263377 8.883002 39 H 8.601575 7.243028 6.914348 7.064440 7.216420 40 H 6.851489 5.129187 4.619222 4.608388 4.789577 41 H 3.912736 3.807847 2.725412 3.871175 3.833183 42 H 5.363062 6.108920 5.433873 6.185476 6.094066 43 H 4.887291 5.066462 4.698356 5.102213 5.371908 44 H 2.733712 1.090369 2.190349 2.807948 4.226865 45 H 3.309044 1.090314 2.180518 2.761885 4.198651 46 H 6.023376 4.220520 2.781785 2.169509 1.092031 47 H 6.795330 4.715395 3.510903 2.171528 1.092348 48 H 5.800460 4.242385 2.824855 2.173981 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365990 0.000000 19 C 7.734891 6.613659 5.702192 0.000000 20 C 3.596571 2.537507 1.474675 4.227598 0.000000 21 C 4.716931 3.034775 2.503545 3.719582 1.400248 22 C 5.972912 4.411628 3.775458 2.453546 2.420878 23 C 6.316440 5.202716 4.266764 1.435435 2.792163 24 C 5.538483 4.939345 3.764798 2.453793 2.421011 25 C 4.155870 3.756627 2.486849 3.720109 1.399860 26 C 3.866637 6.243134 5.748595 10.258958 6.749649 27 C 4.882221 7.240944 6.555053 10.498540 7.364203 28 C 6.137899 8.534809 7.909093 11.834402 8.745727 29 C 6.585744 8.991418 8.551397 12.879898 9.539359 30 C 5.874187 8.214117 7.955366 12.694194 9.079971 31 C 4.527778 6.848288 6.598235 11.451437 7.747365 32 H 6.812046 8.021231 7.118897 8.895808 7.198757 33 H 5.697764 7.609087 7.193403 11.234860 8.049700 34 H 2.453044 4.195343 3.175576 7.072091 3.772401 35 H 2.120051 4.267309 4.329118 9.790051 5.699087 36 H 3.489711 1.079779 2.208778 6.611399 2.940065 37 H 4.822885 2.753568 2.729222 4.584741 2.161136 38 H 6.859515 5.077131 4.648612 2.675364 3.403673 39 H 6.179923 5.875680 4.633377 2.675761 3.403978 40 H 3.778657 4.023014 2.686506 4.593603 2.150935 41 H 4.904142 7.143550 6.283611 9.740648 6.905703 42 H 7.650938 10.059231 9.629243 13.898559 10.611264 43 H 6.517785 8.773184 8.654885 13.585932 9.854564 44 H 3.356376 5.095747 4.951293 9.787977 6.059522 45 H 2.579432 3.930836 3.508998 8.029965 4.423338 46 H 2.771813 4.805815 4.202443 8.590616 5.102927 47 H 2.697431 4.501059 4.416740 9.468556 5.611732 48 H 3.440356 5.716482 5.412523 10.249768 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789237 2.426706 1.399140 0.000000 25 C 2.414392 2.789156 2.407567 1.386121 0.000000 26 C 8.005930 9.042513 8.998197 7.904914 6.702729 27 C 8.679026 9.581310 9.337869 8.132087 7.056904 28 C 10.062226 10.964614 10.698394 9.472470 8.421699 29 C 10.818395 11.820470 11.681122 10.510664 9.378395 30 C 10.293820 11.396438 11.419679 10.343323 9.121432 31 C 8.937321 10.064373 10.147792 9.122065 7.867769 32 H 7.956988 8.390587 8.114810 7.365947 6.877697 33 H 9.046834 10.005173 10.067513 9.182777 8.135351 34 H 5.091787 5.978437 5.818394 4.709316 3.526932 35 H 6.793374 8.061464 8.385720 7.534694 6.162448 36 H 2.942640 4.261984 5.272403 5.281504 4.281301 37 H 1.084398 2.133402 3.385692 3.873400 3.401976 38 H 2.146849 1.083862 2.157580 3.408482 3.872993 39 H 3.873210 3.408591 2.157018 1.083980 2.147636 40 H 3.395686 3.872709 3.390747 2.142442 1.083569 41 H 8.239215 9.026571 8.651192 7.392666 6.419321 42 H 11.896400 12.887329 12.719978 11.529876 10.419534 43 H 11.021411 12.176200 12.282798 11.252780 9.998151 44 H 6.996837 8.149174 8.469526 7.717615 6.493462 45 H 5.341652 6.429107 6.724667 6.024300 4.851553 46 H 6.461662 7.448823 7.319214 6.159557 4.928066 47 H 6.817055 7.974640 8.117546 7.145073 5.828694 48 H 7.844151 8.946300 8.938153 7.824769 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825206 2.428900 1.384948 0.000000 30 C 2.443018 2.785969 2.380736 1.390395 0.000000 31 C 1.394883 2.378964 2.720505 2.394066 1.384311 32 H 5.559915 5.492930 6.270443 7.037862 7.091300 33 H 3.049742 3.543371 3.918147 3.899707 3.445958 34 H 3.196771 3.609146 4.993489 5.876983 5.634937 35 H 2.758442 4.040150 4.998691 5.055742 4.099508 36 H 7.296782 8.316135 9.604967 10.031208 9.209427 37 H 8.304592 9.118398 10.487217 11.129007 10.480103 38 H 10.013833 10.597443 11.981626 12.807350 12.337598 39 H 8.131978 8.174717 9.462051 10.593048 10.567330 40 H 5.898315 6.137697 7.480762 8.486357 8.320412 41 H 2.146034 1.081634 2.145993 3.402897 3.867495 42 H 3.908186 3.404874 2.147691 1.083162 2.162226 43 H 3.410125 3.868862 3.377270 2.162205 1.083386 44 H 2.752611 3.992831 4.928369 4.987613 4.058946 45 H 3.461348 4.469137 5.690048 6.121611 5.430941 46 H 3.332408 3.678454 4.770709 5.476156 5.248312 47 H 4.010179 4.743022 5.666763 5.989970 5.425521 48 H 2.668757 3.205904 3.956706 4.270953 3.875615 31 32 33 34 35 31 C 0.000000 32 H 6.400020 0.000000 33 H 2.983911 4.162714 0.000000 34 H 4.434774 5.025097 4.939655 0.000000 35 H 2.823856 7.125626 4.718037 3.490937 0.000000 36 H 7.845945 8.835301 8.537918 5.235573 5.212380 37 H 9.101443 8.414760 9.218491 5.622265 6.806264 38 H 10.990897 9.137055 10.836904 6.999157 8.928232 39 H 9.422540 7.413808 9.462941 4.995937 8.072187 40 H 7.124761 6.524765 7.563145 2.752392 5.623864 41 H 3.367021 5.154822 4.126326 3.169560 4.522639 42 H 3.386795 7.796301 4.661691 6.930399 6.063032 43 H 2.135604 7.883861 3.961844 6.556509 4.572214 44 H 2.821603 5.160982 2.696242 3.633670 2.562693 45 H 4.113819 4.605324 3.796730 2.539843 3.070276 46 H 4.258950 7.389766 6.180103 2.647920 3.061401 47 H 4.432666 8.586429 6.758221 3.889099 2.512486 48 H 3.076747 7.833373 5.640751 3.742924 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726910 2.457385 0.000000 39 H 6.291863 4.957339 4.303471 0.000000 40 H 4.747484 4.298099 4.956554 2.472107 0.000000 41 H 8.219286 8.790094 10.065017 7.332805 5.455409 42 H 11.095138 12.212078 13.878715 11.571494 9.507794 43 H 9.719446 11.123997 13.085593 11.529182 9.238654 44 H 5.985839 7.000211 8.945365 8.242303 6.075924 45 H 4.836355 5.447326 7.241112 6.598856 4.561266 46 H 5.816674 6.899141 8.475762 6.380814 4.040728 47 H 5.393024 7.007455 8.908461 7.556090 5.157889 48 H 6.714297 8.125851 9.936799 8.085807 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950474 2.518487 0.000000 44 H 4.475654 5.984555 4.538744 0.000000 45 H 4.538512 7.176773 6.087491 1.771958 0.000000 46 H 3.518068 6.436041 6.082744 4.762094 4.411312 47 H 4.911898 6.909435 6.005949 4.906915 4.853000 48 H 3.563912 5.172197 4.573808 4.424131 4.756244 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771162 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): 0.2319120 0.0729740 0.0655472 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 3126.4812443814 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. Nuclear repulsion after empirical dispersion term = 3126.4387880684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2802 2683. Error on total polarization charges = 0.02015 SCF Done: E(RwB97XD) = -1795.39866682 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0034 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 0.14252807D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2802 2683. 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 13 New state 5 was old state 16 New state 6 was old state 12 New state 7 was old state 10 New state 8 was old state 35 New state 9 was old state 2 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 8 New state 6 was old state 5 New state 8 was old state 6 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 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 162 NMult 152 NNew 10 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 Iteration 11 Dimension 174 NMult 172 NNew 2 Iteration 12 Dimension 176 NMult 174 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 -1.8707 1.0453 -1.4708 6.7554 0.7569 2 -0.0823 -0.1288 0.6220 0.4103 0.0494 3 -0.1678 0.5966 -1.0981 1.5900 0.2039 4 0.0687 0.2574 -0.4497 0.2732 0.0353 5 0.0998 0.1058 -0.2684 0.0932 0.0132 6 -0.0965 0.0068 0.5444 0.3057 0.0442 7 0.6869 -0.4670 0.2745 0.7653 0.1110 8 0.7075 -0.0679 -1.2301 2.0182 0.2983 9 -0.2313 0.1176 -0.0976 0.0768 0.0114 10 -0.1196 -0.2163 0.3540 0.1864 0.0287 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3144 -0.1751 0.2466 0.1903 0.7551 2 0.0151 0.0234 -0.1121 0.0133 0.0492 3 0.0316 -0.1154 0.2131 0.0597 0.2070 4 -0.0148 -0.0496 0.0871 0.0103 0.0353 5 -0.0212 -0.0227 0.0568 0.0042 0.0132 6 0.0219 0.0012 -0.1174 0.0143 0.0438 7 -0.1501 0.1020 -0.0602 0.0366 0.1120 8 -0.1567 0.0168 0.2744 0.1001 0.3010 9 0.0513 -0.0267 0.0207 0.0038 0.0113 10 0.0279 0.0513 -0.0819 0.0101 0.0292 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8249 5.0658 -3.7429 2 -1.8240 -0.0696 -0.2948 3 4.5890 0.9014 -0.3567 4 2.2040 1.0716 0.7110 5 0.5905 -0.0434 -0.4465 6 -1.0728 0.7374 -0.1622 7 -2.6704 -2.9642 1.6614 8 2.8989 -3.5863 1.9554 9 0.8487 1.1009 -0.6885 10 -1.4459 0.0132 0.1023 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0667 -4.2567 8.2997 3.5259 5.7180 0.0007 2 -0.0554 0.7191 -3.3271 0.2474 0.1050 -1.1466 3 0.7793 -3.6303 3.2695 0.2464 0.3498 2.4761 4 0.8245 -1.0887 2.6372 -0.8945 0.3597 -0.0780 5 -0.1242 -0.7156 1.5561 -0.4416 -0.2178 0.6518 6 -0.0514 0.0133 -3.9669 0.3310 0.1747 -1.2533 7 -0.7055 2.4053 -1.5541 -1.4176 -2.8314 0.9586 8 -0.1243 0.0955 8.4963 -1.7339 -2.2902 3.8875 9 0.1332 -0.6419 -0.9380 0.8254 0.5715 0.5555 10 0.2276 1.7093 -2.0001 0.4113 0.4288 -0.7476 <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 1 127.6005 82.3403 -119.0832 30.2859 89.67 2 2.3887 31.0654 -18.4018 5.0174 88.97 3 -160.2587 174.1757 -142.7382 -42.9404 91.75 4 -93.4734 197.4721 -191.0396 -29.0136 95.30 5 -90.8237 -44.4785 12.0616 -41.0802 140.25 6 -31.1632 11.4964 8.2584 -3.8028 91.28 7 -45.8592 116.2048 -75.0512 -1.5685 90.10 8 62.2017 -81.4059 89.6402 23.4787 89.20 9 -17.9623 64.6200 -47.0746 -0.1390 90.08 10 -96.9695 -55.0080 4.8648 -49.0376 109.25 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 7705.7577 -3744.5000 -3893.0745 22.7278 2 -106.1167 -6.3346 129.6800 5.7429 3 544.5602 -380.2901 -277.0072 -37.5790 4 -107.1227 -195.0350 226.1191 -25.3462 5 -41.6666 3.2445 -84.7485 -41.0569 6 -73.1740 -3.5673 62.4334 -4.7693 7 1297.2043 -978.8888 -322.4654 -1.3833 8 -1450.3439 -172.2127 1700.8728 26.1054 9 138.8210 -91.5489 -47.5124 -0.0801 10 -122.2505 2.0190 -25.6197 -48.6171 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5882 -0.1830 -0.3627 1.1340 0.7560 2 -0.0012 -0.0030 -0.0697 0.0740 0.0493 3 -0.0053 -0.0689 -0.2340 0.3082 0.2054 4 -0.0010 -0.0128 -0.0392 0.0530 0.0353 5 -0.0021 -0.0024 -0.0152 0.0198 0.0132 6 -0.0021 0.0000 -0.0639 0.0660 0.0440 7 -0.1031 -0.0476 -0.0165 0.1673 0.1115 8 -0.1109 -0.0011 -0.3375 0.4495 0.2997 9 -0.0119 -0.0031 -0.0020 0.0170 0.0114 10 -0.0033 -0.0111 -0.0290 0.0435 0.0290 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5730 eV 271.12 nm f=0.7569 =0.000 113 -> 114 0.67896 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.23061050 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 4.9185 eV 252.08 nm f=0.0494 =0.000 109 -> 114 0.50757 113 -> 115 -0.33022 113 -> 116 -0.17568 113 -> 117 0.18387 113 -> 118 -0.11989 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2345 eV 236.86 nm f=0.2039 =0.000 109 -> 114 0.13993 110 -> 121 0.18140 112 -> 115 -0.18857 112 -> 116 0.44583 113 -> 115 0.33244 113 -> 117 0.12838 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2789 eV 234.87 nm f=0.0353 =0.000 108 -> 115 0.10055 109 -> 114 0.18280 110 -> 121 -0.15473 112 -> 115 0.16389 112 -> 116 -0.31041 113 -> 115 0.40850 113 -> 116 0.12139 113 -> 117 0.19680 113 -> 118 -0.15366 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7592 eV 215.28 nm f=0.0132 =0.000 103 -> 114 -0.10249 103 -> 115 0.12829 107 -> 114 0.32870 107 -> 115 -0.44190 107 -> 117 -0.19427 107 -> 118 0.15736 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.9057 eV 209.94 nm f=0.0442 =0.000 108 -> 114 0.16232 109 -> 114 0.11297 113 -> 118 0.22028 113 -> 119 0.15448 113 -> 124 -0.26784 113 -> 125 0.24336 113 -> 128 -0.19221 113 -> 131 -0.21823 113 -> 136 -0.11176 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9217 eV 209.37 nm f=0.1110 =0.000 104 -> 115 -0.18198 106 -> 114 0.10525 108 -> 114 0.45148 109 -> 114 -0.19263 110 -> 114 0.18164 111 -> 114 0.11396 112 -> 114 -0.10706 113 -> 117 0.19618 113 -> 118 -0.13477 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0337 eV 205.49 nm f=0.2983 =0.000 108 -> 114 -0.21106 109 -> 114 -0.30055 112 -> 121 0.11238 113 -> 115 -0.10195 113 -> 116 -0.18694 113 -> 117 0.36697 113 -> 118 -0.11287 113 -> 119 0.12208 113 -> 124 -0.12361 113 -> 125 0.12179 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0650 eV 204.43 nm f=0.0114 =0.000 110 -> 115 0.17801 110 -> 116 -0.38298 112 -> 120 0.15587 112 -> 121 0.39661 112 -> 123 0.12280 113 -> 117 -0.12273 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2938 eV 196.99 nm f=0.0287 =0.000 102 -> 114 -0.11632 103 -> 114 -0.14821 107 -> 114 0.47657 107 -> 115 0.27323 107 -> 133 -0.14306 107 -> 135 0.10716 108 -> 114 0.10134 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07114 -24.83856 -24.83188 -19.25769 -14.53210 Alpha occ. eigenvalues -- -14.46846 -14.45691 -14.44878 -14.43703 -10.38912 Alpha occ. eigenvalues -- -10.38578 -10.38158 -10.37569 -10.36041 -10.34650 Alpha occ. eigenvalues -- -10.34512 -10.34389 -10.34190 -10.33958 -10.33277 Alpha occ. eigenvalues -- -10.33031 -10.32549 -10.32341 -10.32002 -10.31960 Alpha occ. eigenvalues -- -10.31347 -10.31200 -10.31161 -10.30948 -10.30884 Alpha occ. eigenvalues -- -10.28306 -8.11089 -6.05899 -6.05533 -6.05250 Alpha occ. eigenvalues -- -1.35130 -1.34640 -1.19895 -1.15362 -1.09522 Alpha occ. eigenvalues -- -1.02891 -1.02016 -0.99347 -0.99264 -0.95822 Alpha occ. eigenvalues -- -0.93671 -0.92064 -0.91133 -0.88778 -0.87646 Alpha occ. eigenvalues -- -0.86837 -0.85059 -0.83926 -0.78195 -0.76648 Alpha occ. eigenvalues -- -0.75053 -0.74160 -0.73321 -0.73223 -0.71231 Alpha occ. eigenvalues -- -0.70033 -0.69364 -0.66562 -0.66364 -0.64930 Alpha occ. eigenvalues -- -0.64301 -0.63917 -0.62426 -0.61865 -0.60228 Alpha occ. eigenvalues -- -0.59106 -0.58589 -0.57887 -0.57432 -0.57036 Alpha occ. eigenvalues -- -0.56012 -0.55732 -0.54712 -0.54415 -0.54096 Alpha occ. eigenvalues -- -0.53208 -0.53115 -0.52916 -0.52288 -0.51949 Alpha occ. eigenvalues -- -0.51337 -0.50494 -0.50076 -0.49616 -0.48671 Alpha occ. eigenvalues -- -0.47917 -0.47660 -0.47161 -0.46513 -0.46191 Alpha occ. eigenvalues -- -0.45697 -0.45443 -0.45056 -0.44181 -0.43544 Alpha occ. eigenvalues -- -0.43291 -0.43146 -0.39619 -0.38737 -0.38385 Alpha occ. eigenvalues -- -0.38110 -0.37755 -0.37357 -0.35836 -0.35334 Alpha occ. eigenvalues -- -0.35069 -0.33177 -0.31364 Alpha virt. eigenvalues -- -0.01464 0.01991 0.02864 0.03565 0.03836 Alpha virt. eigenvalues -- 0.04403 0.04693 0.04714 0.05190 0.05297 Alpha virt. eigenvalues -- 0.05540 0.06028 0.06280 0.06909 0.06988 Alpha virt. eigenvalues -- 0.07149 0.07215 0.07676 0.08134 0.08419 Alpha virt. eigenvalues -- 0.08750 0.08835 0.09050 0.09553 0.09884 Alpha virt. eigenvalues -- 0.10030 0.10220 0.10427 0.10808 0.11368 Alpha virt. eigenvalues -- 0.11731 0.11810 0.12273 0.12693 0.12910 Alpha virt. eigenvalues -- 0.12980 0.13390 0.13628 0.14081 0.14329 Alpha virt. eigenvalues -- 0.14569 0.14737 0.15123 0.15264 0.15568 Alpha virt. eigenvalues -- 0.15644 0.15858 0.16189 0.16282 0.16775 Alpha virt. eigenvalues -- 0.16950 0.17055 0.17216 0.17429 0.17613 Alpha virt. eigenvalues -- 0.17810 0.17911 0.17973 0.18353 0.18466 Alpha virt. eigenvalues -- 0.18743 0.18882 0.19129 0.19528 0.19604 Alpha virt. eigenvalues -- 0.19782 0.19799 0.19958 0.20090 0.20469 Alpha virt. eigenvalues -- 0.20872 0.21114 0.21296 0.21437 0.21516 Alpha virt. eigenvalues -- 0.21911 0.22133 0.22398 0.22618 0.22840 Alpha virt. eigenvalues -- 0.23079 0.23399 0.23526 0.23662 0.23843 Alpha virt. eigenvalues -- 0.24070 0.24432 0.24555 0.24835 0.24890 Alpha virt. eigenvalues -- 0.25314 0.25518 0.25719 0.26108 0.26243 Alpha virt. eigenvalues -- 0.26405 0.26628 0.26951 0.27238 0.27438 Alpha virt. eigenvalues -- 0.27585 0.27715 0.28177 0.28474 0.28721 Alpha virt. eigenvalues -- 0.28958 0.29094 0.29312 0.29534 0.29874 Alpha virt. eigenvalues -- 0.30259 0.30470 0.30635 0.30940 0.30999 Alpha virt. eigenvalues -- 0.31203 0.31435 0.31538 0.31787 0.32136 Alpha virt. eigenvalues -- 0.32306 0.32479 0.32547 0.32811 0.32886 Alpha virt. eigenvalues -- 0.32997 0.33355 0.33481 0.33695 0.33923 Alpha virt. eigenvalues -- 0.34217 0.34350 0.34405 0.34651 0.35039 Alpha virt. eigenvalues -- 0.35259 0.35400 0.35540 0.35815 0.36123 Alpha virt. eigenvalues -- 0.36395 0.36444 0.36926 0.37225 0.37461 Alpha virt. eigenvalues -- 0.37769 0.37848 0.38415 0.38657 0.38741 Alpha virt. eigenvalues -- 0.39507 0.39626 0.39770 0.40018 0.40406 Alpha virt. eigenvalues -- 0.40542 0.40704 0.41153 0.41500 0.41746 Alpha virt. eigenvalues -- 0.42174 0.42283 0.42493 0.43036 0.43361 Alpha virt. eigenvalues -- 0.43796 0.44324 0.44492 0.44819 0.45154 Alpha virt. eigenvalues -- 0.45421 0.45606 0.46080 0.46799 0.47143 Alpha virt. eigenvalues -- 0.47303 0.47860 0.47910 0.48195 0.48477 Alpha virt. eigenvalues -- 0.48804 0.48844 0.48919 0.49448 0.49832 Alpha virt. eigenvalues -- 0.50226 0.50603 0.51070 0.51544 0.51994 Alpha virt. eigenvalues -- 0.52131 0.52298 0.52497 0.52991 0.53327 Alpha virt. eigenvalues -- 0.53571 0.54030 0.54224 0.54474 0.54925 Alpha virt. eigenvalues -- 0.54980 0.55147 0.55772 0.56292 0.56702 Alpha virt. eigenvalues -- 0.56769 0.57001 0.57128 0.57836 0.58252 Alpha virt. eigenvalues -- 0.58575 0.58939 0.59052 0.59390 0.59821 Alpha virt. eigenvalues -- 0.60375 0.60793 0.60885 0.61506 0.61835 Alpha virt. eigenvalues -- 0.62354 0.62466 0.63152 0.63307 0.63466 Alpha virt. eigenvalues -- 0.63739 0.64112 0.64996 0.65394 0.65412 Alpha virt. eigenvalues -- 0.65806 0.66443 0.66709 0.67068 0.67128 Alpha virt. eigenvalues -- 0.67429 0.67750 0.68030 0.68627 0.68986 Alpha virt. eigenvalues -- 0.69304 0.69664 0.69854 0.70507 0.70755 Alpha virt. eigenvalues -- 0.70855 0.71456 0.71617 0.72228 0.72378 Alpha virt. eigenvalues -- 0.72736 0.72958 0.73138 0.73702 0.73876 Alpha virt. eigenvalues -- 0.74393 0.74826 0.74947 0.75117 0.75475 Alpha virt. eigenvalues -- 0.75720 0.76016 0.76422 0.76835 0.77081 Alpha virt. eigenvalues -- 0.77502 0.78114 0.78450 0.78536 0.79236 Alpha virt. eigenvalues -- 0.79557 0.80010 0.80286 0.80549 0.80940 Alpha virt. eigenvalues -- 0.81275 0.81511 0.81574 0.81873 0.82216 Alpha virt. eigenvalues -- 0.82408 0.82847 0.83157 0.83669 0.83766 Alpha virt. eigenvalues -- 0.84078 0.84473 0.84744 0.85173 0.85302 Alpha virt. eigenvalues -- 0.85550 0.86095 0.86251 0.86960 0.87099 Alpha virt. eigenvalues -- 0.87191 0.87764 0.88276 0.88695 0.88947 Alpha virt. eigenvalues -- 0.89251 0.89405 0.89805 0.89962 0.90361 Alpha virt. eigenvalues -- 0.90667 0.90928 0.91158 0.91661 0.91879 Alpha virt. eigenvalues -- 0.92526 0.92595 0.93407 0.93493 0.94094 Alpha virt. eigenvalues -- 0.94595 0.94755 0.95012 0.95480 0.95867 Alpha virt. eigenvalues -- 0.96151 0.96551 0.96596 0.96664 0.97203 Alpha virt. eigenvalues -- 0.97360 0.97553 0.97976 0.98037 0.98545 Alpha virt. eigenvalues -- 0.98914 0.99348 0.99957 1.00240 1.00746 Alpha virt. eigenvalues -- 1.00858 1.01117 1.01441 1.02255 1.02311 Alpha virt. eigenvalues -- 1.02788 1.03041 1.03232 1.03553 1.03889 Alpha virt. eigenvalues -- 1.04296 1.04847 1.05475 1.05535 1.05782 Alpha virt. eigenvalues -- 1.06267 1.06768 1.07192 1.07580 1.07820 Alpha virt. eigenvalues -- 1.08022 1.08403 1.08810 1.09473 1.09998 Alpha virt. eigenvalues -- 1.10437 1.10658 1.11059 1.11273 1.11775 Alpha virt. eigenvalues -- 1.12491 1.12874 1.13274 1.13550 1.13721 Alpha virt. eigenvalues -- 1.14203 1.15129 1.15267 1.15674 1.16140 Alpha virt. eigenvalues -- 1.16611 1.17499 1.17892 1.18074 1.18706 Alpha virt. eigenvalues -- 1.18888 1.19547 1.19694 1.20119 1.20486 Alpha virt. eigenvalues -- 1.21224 1.22034 1.23162 1.23535 1.24148 Alpha virt. eigenvalues -- 1.24441 1.24888 1.25423 1.25840 1.26412 Alpha virt. eigenvalues -- 1.26655 1.27002 1.27786 1.28215 1.28570 Alpha virt. eigenvalues -- 1.29133 1.29342 1.30068 1.30579 1.30993 Alpha virt. eigenvalues -- 1.31593 1.32259 1.32676 1.33328 1.33480 Alpha virt. eigenvalues -- 1.34230 1.34927 1.35532 1.35883 1.36438 Alpha virt. eigenvalues -- 1.37596 1.37780 1.38361 1.38873 1.39030 Alpha virt. eigenvalues -- 1.40149 1.40664 1.41680 1.42025 1.42684 Alpha virt. eigenvalues -- 1.42969 1.43489 1.43805 1.44264 1.44779 Alpha virt. eigenvalues -- 1.45112 1.46956 1.47470 1.47812 1.48190 Alpha virt. eigenvalues -- 1.48649 1.49573 1.49905 1.50412 1.50421 Alpha virt. eigenvalues -- 1.51031 1.51890 1.51968 1.52147 1.52402 Alpha virt. eigenvalues -- 1.53339 1.53915 1.54630 1.54899 1.55566 Alpha virt. eigenvalues -- 1.56105 1.56633 1.57412 1.57538 1.58285 Alpha virt. eigenvalues -- 1.58761 1.59738 1.60295 1.60411 1.60960 Alpha virt. eigenvalues -- 1.61531 1.61629 1.62705 1.64227 1.64967 Alpha virt. eigenvalues -- 1.65694 1.66035 1.66157 1.66467 1.67965 Alpha virt. eigenvalues -- 1.68592 1.69019 1.70045 1.70950 1.71988 Alpha virt. eigenvalues -- 1.73044 1.73625 1.75230 1.75677 1.75876 Alpha virt. eigenvalues -- 1.76645 1.77159 1.77769 1.79115 1.79928 Alpha virt. eigenvalues -- 1.80322 1.81265 1.81443 1.82106 1.82673 Alpha virt. eigenvalues -- 1.84248 1.85481 1.85841 1.86214 1.87477 Alpha virt. eigenvalues -- 1.87898 1.88328 1.88942 1.89854 1.90430 Alpha virt. eigenvalues -- 1.92049 1.92901 1.93377 1.94747 1.95473 Alpha virt. eigenvalues -- 1.96121 1.96431 1.97272 1.97451 1.98701 Alpha virt. eigenvalues -- 1.98851 1.99630 2.01499 2.02779 2.04077 Alpha virt. eigenvalues -- 2.04825 2.05366 2.06841 2.07891 2.08303 Alpha virt. eigenvalues -- 2.08558 2.09932 2.10403 2.10868 2.12665 Alpha virt. eigenvalues -- 2.13086 2.13146 2.14569 2.14993 2.15770 Alpha virt. eigenvalues -- 2.17111 2.17605 2.18590 2.18793 2.19385 Alpha virt. eigenvalues -- 2.20040 2.21267 2.23159 2.23925 2.24930 Alpha virt. eigenvalues -- 2.25433 2.26265 2.27341 2.27743 2.28728 Alpha virt. eigenvalues -- 2.30340 2.31992 2.33710 2.34335 2.35734 Alpha virt. eigenvalues -- 2.36207 2.37786 2.38778 2.39494 2.39993 Alpha virt. eigenvalues -- 2.41532 2.43027 2.44546 2.45359 2.45801 Alpha virt. eigenvalues -- 2.46662 2.47689 2.48764 2.49966 2.50328 Alpha virt. eigenvalues -- 2.51267 2.53762 2.54051 2.54626 2.56267 Alpha virt. eigenvalues -- 2.56620 2.57892 2.59015 2.60042 2.61486 Alpha virt. eigenvalues -- 2.62156 2.62836 2.63369 2.64303 2.64654 Alpha virt. eigenvalues -- 2.65963 2.67538 2.69005 2.69801 2.70887 Alpha virt. eigenvalues -- 2.72792 2.73890 2.75131 2.76403 2.76751 Alpha virt. eigenvalues -- 2.77632 2.78970 2.80131 2.83179 2.84344 Alpha virt. eigenvalues -- 2.86219 2.87818 2.88537 2.92291 2.92456 Alpha virt. eigenvalues -- 2.92682 2.94447 2.97613 2.97705 2.98378 Alpha virt. eigenvalues -- 2.98684 2.98848 3.00216 3.00684 3.01094 Alpha virt. eigenvalues -- 3.01962 3.02860 3.03347 3.04103 3.04910 Alpha virt. eigenvalues -- 3.05609 3.05811 3.06995 3.07360 3.07785 Alpha virt. eigenvalues -- 3.10685 3.11255 3.12752 3.12982 3.13795 Alpha virt. eigenvalues -- 3.16255 3.16680 3.18191 3.19021 3.20049 Alpha virt. eigenvalues -- 3.20229 3.21313 3.22915 3.22967 3.23456 Alpha virt. eigenvalues -- 3.24138 3.24957 3.26443 3.27154 3.27799 Alpha virt. eigenvalues -- 3.28300 3.28711 3.30661 3.31626 3.32126 Alpha virt. eigenvalues -- 3.33426 3.34663 3.35406 3.36311 3.36825 Alpha virt. eigenvalues -- 3.38167 3.38530 3.38869 3.39959 3.40336 Alpha virt. eigenvalues -- 3.41918 3.42354 3.42925 3.43964 3.44801 Alpha virt. eigenvalues -- 3.45252 3.45614 3.46116 3.46982 3.48564 Alpha virt. eigenvalues -- 3.48920 3.49242 3.49642 3.50217 3.50603 Alpha virt. eigenvalues -- 3.51394 3.52040 3.52369 3.53149 3.53297 Alpha virt. eigenvalues -- 3.53857 3.54592 3.55183 3.55996 3.56888 Alpha virt. eigenvalues -- 3.57024 3.57134 3.57965 3.58226 3.58896 Alpha virt. eigenvalues -- 3.59634 3.61149 3.61457 3.61518 3.62611 Alpha virt. eigenvalues -- 3.63023 3.64184 3.64867 3.65265 3.66232 Alpha virt. eigenvalues -- 3.66692 3.67081 3.68169 3.68372 3.68802 Alpha virt. eigenvalues -- 3.69459 3.69849 3.70068 3.70884 3.71116 Alpha virt. eigenvalues -- 3.72101 3.72381 3.72989 3.73628 3.74451 Alpha virt. eigenvalues -- 3.74578 3.75242 3.75842 3.76853 3.76924 Alpha virt. eigenvalues -- 3.77683 3.78697 3.78768 3.79057 3.80050 Alpha virt. eigenvalues -- 3.80768 3.81013 3.81319 3.81892 3.83313 Alpha virt. eigenvalues -- 3.83348 3.84601 3.86026 3.86525 3.86986 Alpha virt. eigenvalues -- 3.87241 3.87587 3.88025 3.89510 3.90385 Alpha virt. eigenvalues -- 3.91070 3.92138 3.93007 3.93826 3.94268 Alpha virt. eigenvalues -- 3.95142 3.96472 3.96884 3.97417 3.97560 Alpha virt. eigenvalues -- 3.98994 3.99165 4.00394 4.01608 4.01920 Alpha virt. eigenvalues -- 4.02833 4.04496 4.06483 4.07303 4.07543 Alpha virt. eigenvalues -- 4.10154 4.10398 4.11697 4.11964 4.13295 Alpha virt. eigenvalues -- 4.14202 4.15220 4.16278 4.16521 4.17135 Alpha virt. eigenvalues -- 4.17354 4.17979 4.18911 4.20396 4.21563 Alpha virt. eigenvalues -- 4.22541 4.22802 4.25113 4.25984 4.26454 Alpha virt. eigenvalues -- 4.28008 4.29381 4.29692 4.31605 4.33058 Alpha virt. eigenvalues -- 4.34858 4.35212 4.39822 4.41559 4.42773 Alpha virt. eigenvalues -- 4.46278 4.49762 4.51564 4.53960 4.60909 Alpha virt. eigenvalues -- 4.61471 4.62287 4.64322 4.66561 4.69246 Alpha virt. eigenvalues -- 4.74352 4.78040 4.79276 4.84779 4.88583 Alpha virt. eigenvalues -- 4.90102 4.92074 4.92211 4.94242 4.95587 Alpha virt. eigenvalues -- 4.99702 5.05712 5.08617 5.11506 5.13216 Alpha virt. eigenvalues -- 5.15307 5.16021 5.17774 5.19638 5.20266 Alpha virt. eigenvalues -- 5.21143 5.22577 5.24079 5.27222 5.28075 Alpha virt. eigenvalues -- 5.31049 5.32702 5.36329 5.38958 5.39882 Alpha virt. eigenvalues -- 5.42061 5.44835 5.47302 5.51019 5.56880 Alpha virt. eigenvalues -- 5.63181 5.63912 5.70554 5.73667 5.80395 Alpha virt. eigenvalues -- 5.84437 5.90178 6.05404 6.07709 6.47605 Alpha virt. eigenvalues -- 6.55443 6.62383 6.74169 6.89301 6.96087 Alpha virt. eigenvalues -- 7.10128 7.23236 7.27676 7.39456 7.62521 Alpha virt. eigenvalues -- 8.27852 8.35661 8.36521 8.37112 8.39358 Alpha virt. eigenvalues -- 8.40199 8.44913 8.45473 8.46869 8.47428 Alpha virt. eigenvalues -- 8.50025 8.51124 8.52222 8.53063 8.53448 Alpha virt. eigenvalues -- 8.56452 8.58809 8.58999 8.59996 8.61024 Alpha virt. eigenvalues -- 8.61877 8.62443 8.63573 8.64947 8.65321 Alpha virt. eigenvalues -- 8.66742 8.68088 8.68655 8.69610 8.72309 Alpha virt. eigenvalues -- 8.75897 8.76883 8.77353 8.79265 8.80061 Alpha virt. eigenvalues -- 8.81502 8.81644 8.84786 8.86046 8.87018 Alpha virt. eigenvalues -- 8.87433 8.88775 8.89873 8.92108 8.94616 Alpha virt. eigenvalues -- 8.95290 8.97348 8.98717 9.01133 9.01989 Alpha virt. eigenvalues -- 9.05511 9.08686 9.18275 9.25439 9.29579 Alpha virt. eigenvalues -- 9.32164 9.35813 9.38886 9.61327 9.69206 Alpha virt. eigenvalues -- 9.86598 9.91452 17.48940 17.88070 17.99660 Alpha virt. eigenvalues -- 23.84114 23.87586 23.99826 24.05097 24.12126 Alpha virt. eigenvalues -- 24.14548 24.16073 24.16478 24.17615 24.19764 Alpha virt. eigenvalues -- 24.20816 24.21373 24.22747 24.24437 24.28076 Alpha virt. eigenvalues -- 24.29773 24.31803 24.32707 24.33996 24.37835 Alpha virt. eigenvalues -- 24.39271 24.43227 35.75012 35.76340 35.86884 Alpha virt. eigenvalues -- 35.88894 36.00983 50.32448 67.01621 67.05788 Alpha virt. eigenvalues -- 189.58534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.760794 -0.006971 0.000006 0.017731 -0.016458 -0.002057 2 F -0.006971 9.253044 0.000174 -0.003547 -0.000900 -0.001623 3 F 0.000006 0.000174 9.325510 0.002920 0.000794 0.000122 4 O 0.017731 -0.003547 0.002920 8.537602 0.058712 -0.043380 5 N -0.016458 -0.000900 0.000794 0.058712 6.655937 -0.180404 6 N -0.002057 -0.001623 0.000122 -0.043380 -0.180404 7.380611 7 N 0.000231 -0.000284 0.001174 -0.004965 0.024358 -0.017084 8 N -0.209871 0.000030 -0.000024 0.032629 -0.005814 0.001006 9 N 0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004906 -0.002098 0.001241 0.014570 -0.010718 0.331620 11 C -0.009341 -0.007777 -0.014311 -0.032599 0.301438 -0.188402 12 C 0.185403 -0.064710 -0.000270 -0.000886 -0.401450 -0.093357 13 C 0.150974 -0.111509 -0.037281 0.072939 -0.131780 0.009790 14 C 0.184186 -0.024908 0.003546 -0.023457 -0.011543 -0.050526 15 C -0.151485 -0.029712 -0.003327 0.083991 -0.006651 -0.000030 16 C -1.498986 0.026629 0.000122 0.056841 0.008701 -0.007407 17 C -3.161306 -0.001989 -0.000003 -0.054895 0.012410 0.018546 18 C 2.746354 0.005319 0.000014 -0.024569 0.000154 -0.019141 19 C -0.014243 -0.000000 -0.000000 -0.000255 -0.000147 0.000187 20 C 0.279383 -0.000041 -0.000001 0.000854 -0.001348 0.000889 21 C -0.209240 -0.000017 -0.000000 -0.001696 0.000241 0.002274 22 C -0.036700 -0.000002 -0.000000 0.001787 -0.000600 0.000800 23 C -0.031029 -0.000001 0.000000 0.000752 -0.000641 0.000401 24 C -0.056717 -0.000001 0.000001 -0.001560 0.001771 -0.001211 25 C 0.314269 0.000096 -0.000002 0.030615 -0.001598 -0.008791 26 C -0.049546 0.019855 -0.070178 -0.091116 0.034426 0.130823 27 C 0.046063 0.019913 -0.036191 -0.070718 0.157575 0.047549 28 C 0.019023 0.000582 0.317419 0.069287 0.049474 -0.009822 29 C -0.005623 0.079415 -0.187743 0.031394 0.026462 0.016255 30 C -0.022404 -0.009295 0.033319 -0.010669 0.047763 -0.015565 31 C -0.097456 0.165642 0.014508 -0.050071 0.110926 -0.002346 32 H 0.000334 -0.000046 -0.000039 0.001164 0.011294 -0.042615 33 H -0.000107 0.002437 -0.001728 -0.002070 -0.075585 0.005174 34 H 0.007320 -0.001469 0.000579 0.018825 -0.072218 0.102818 35 H -0.147374 0.018347 0.000174 -0.014683 -0.003652 -0.008889 36 H -0.183071 -0.000041 -0.000000 -0.000099 -0.000705 0.000516 37 H 0.011483 0.000004 0.000000 -0.000321 0.000303 -0.000199 38 H 0.000384 -0.000000 -0.000000 0.000036 -0.000001 0.000015 39 H 0.000068 0.000000 -0.000000 -0.000277 -0.000073 0.000362 40 H 0.000451 0.000048 -0.000010 0.004210 0.003606 -0.006934 41 H -0.000662 -0.001483 -0.024566 -0.005343 0.009842 -0.013909 42 H 0.000025 -0.001225 -0.015155 -0.000387 0.000112 -0.000113 43 H 0.000918 -0.025616 -0.001202 0.000124 -0.001293 0.000104 44 H -0.008248 0.003851 -0.000091 0.008146 0.026978 -0.012169 45 H -0.075100 -0.002258 0.000033 -0.008778 -0.075963 0.022634 46 H -0.003883 -0.001605 0.000601 -0.012633 -0.002484 0.001581 47 H -0.001520 0.000586 -0.000190 -0.000109 -0.000355 0.000282 48 H 0.002353 0.002425 -0.001095 0.003133 0.001479 -0.001365 7 8 9 10 11 12 1 S 0.000231 -0.209871 0.000041 0.004906 -0.009341 0.185403 2 F -0.000284 0.000030 0.000000 -0.002098 -0.007777 -0.064710 3 F 0.001174 -0.000024 0.000000 0.001241 -0.014311 -0.000270 4 O -0.004965 0.032629 0.000000 0.014570 -0.032599 -0.000886 5 N 0.024358 -0.005814 0.000000 -0.010718 0.301438 -0.401450 6 N -0.017084 0.001006 0.000000 0.331620 -0.188402 -0.093357 7 N 6.952402 -0.000203 0.000000 0.311738 0.163676 0.066238 8 N -0.000203 7.130881 0.000028 0.001091 0.004283 0.160970 9 N 0.000000 0.000028 6.863184 0.000000 -0.000000 -0.000001 10 C 0.311738 0.001091 0.000000 5.003414 -0.306995 -0.002967 11 C 0.163676 0.004283 -0.000000 -0.306995 6.308901 -1.176349 12 C 0.066238 0.160970 -0.000001 -0.002967 -1.176349 12.597357 13 C 0.009180 -0.010657 -0.000009 -0.060988 0.342893 -2.016984 14 C 0.009540 -0.233140 0.000022 -0.026965 -0.051143 0.853700 15 C 0.000822 0.103693 -0.000000 0.001274 -0.014773 -0.194340 16 C 0.004170 0.424687 -0.000143 -0.015103 0.017367 0.223595 17 C -0.000395 0.110087 -0.000118 -0.003084 0.007964 -0.110140 18 C 0.001053 -0.209029 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0.001204 -0.033329 -0.034403 -0.000222 35 H -0.000162 -0.000003 0.000025 -0.002670 -0.001445 -0.000433 36 H -0.032578 0.001840 -0.000266 -0.000278 0.000077 0.000000 37 H 0.672905 -0.014940 0.001731 -0.002834 0.000012 0.000000 38 H -0.014940 0.617234 -0.000961 0.001951 -0.000002 0.000000 39 H 0.001731 -0.000961 0.614464 -0.015973 -0.000033 -0.000000 40 H -0.002834 0.001951 -0.015973 0.682904 0.001558 0.000007 41 H 0.000012 -0.000002 -0.000033 0.001558 0.650477 0.002438 42 H 0.000000 0.000000 -0.000000 0.000007 0.002438 0.636918 43 H -0.000000 0.000000 -0.000000 0.000002 0.001041 0.003281 44 H 0.000229 -0.000012 -0.000003 0.000758 0.001209 -0.000139 45 H 0.000596 -0.000159 -0.000021 -0.003612 -0.005325 -0.000260 46 H 0.000399 -0.000040 0.000298 -0.007657 -0.002064 -0.000105 47 H -0.000438 0.000035 -0.000053 0.002029 0.000001 0.000107 48 H 0.000013 -0.000000 -0.000016 0.000749 -0.001030 -0.000655 43 44 45 46 47 48 1 S 0.000918 -0.008248 -0.075100 -0.003883 -0.001520 0.002353 2 F -0.025616 0.003851 -0.002258 -0.001605 0.000586 0.002425 3 F -0.001202 -0.000091 0.000033 0.000601 -0.000190 -0.001095 4 O 0.000124 0.008146 -0.008778 -0.012633 -0.000109 0.003133 5 N -0.001293 0.026978 -0.075963 -0.002484 -0.000355 0.001479 6 N 0.000104 -0.012169 0.022634 0.001581 0.000282 -0.001365 7 N 0.000090 -0.006557 0.004816 0.000012 0.000058 0.000188 8 N -0.000108 0.013728 -0.026503 -0.011599 0.007617 0.004392 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000139 0.003649 -0.029498 -0.001422 0.000297 0.001095 11 C 0.000891 0.048378 0.014948 0.004555 -0.001051 -0.008561 12 C 0.002428 0.373350 0.255101 -0.017013 -0.026357 0.013708 13 C 0.005103 -0.135402 -0.044540 -0.010334 -0.012849 0.014729 14 C -0.003688 0.025857 0.056863 0.014530 -0.083290 -0.137136 15 C 0.004057 0.005396 -0.062598 0.325156 0.532660 0.486842 16 C -0.002972 -0.002610 0.174114 0.018771 0.009304 -0.072369 17 C -0.000025 -0.005293 0.060371 -0.009221 0.010188 -0.007438 18 C -0.000475 0.000803 -0.073539 -0.007779 -0.029097 -0.000166 19 C 0.000000 0.000082 0.001427 0.000071 -0.000035 -0.000001 20 C -0.000014 -0.001262 0.005150 -0.000597 -0.002667 0.002310 21 C -0.000012 -0.000623 0.001380 0.002430 -0.002327 0.000149 22 C -0.000001 -0.000120 -0.000914 0.000646 -0.000266 0.000075 23 C 0.000001 0.000100 0.003825 0.000704 -0.000249 -0.000073 24 C 0.000005 0.000775 0.003899 -0.001106 0.001649 -0.001209 25 C 0.000017 0.001738 -0.016342 0.005494 0.001459 -0.001774 26 C 0.007163 -0.011577 -0.053348 0.035179 0.011467 0.019105 27 C 0.007852 -0.003641 0.005918 0.014543 -0.006395 0.025031 28 C -0.018018 -0.006002 0.004506 -0.005570 -0.007821 -0.005364 29 C -0.083907 0.008713 -0.001349 -0.002826 0.002663 0.010860 30 C 0.387759 0.039228 -0.012296 0.001175 0.003918 0.014159 31 C -0.030124 0.025149 -0.026468 -0.006089 0.014662 0.051254 32 H -0.000044 0.001652 -0.004406 -0.000131 0.000012 0.000041 33 H -0.000751 -0.021648 0.017790 0.000227 -0.000266 -0.000776 34 H 0.000055 -0.008382 0.026839 0.009368 -0.000098 -0.002627 35 H -0.005800 -0.026520 0.027750 0.008236 -0.035155 -0.018527 36 H -0.000002 -0.000693 -0.001901 -0.000724 0.001460 -0.000355 37 H -0.000000 0.000229 0.000596 0.000399 -0.000438 0.000013 38 H 0.000000 -0.000012 -0.000159 -0.000040 0.000035 -0.000000 39 H -0.000000 -0.000003 -0.000021 0.000298 -0.000053 -0.000016 40 H 0.000002 0.000758 -0.003612 -0.007657 0.002029 0.000749 41 H 0.001041 0.001209 -0.005325 -0.002064 0.000001 -0.001030 42 H 0.003281 -0.000139 -0.000260 -0.000105 0.000107 -0.000655 43 H 0.659971 -0.002526 0.000553 0.000301 0.000154 -0.001472 44 H -0.002526 0.700174 -0.103370 -0.003107 0.001388 0.002610 45 H 0.000553 -0.103370 0.785392 0.007922 -0.004936 -0.005275 46 H 0.000301 -0.003107 0.007922 0.635385 -0.027066 -0.040701 47 H 0.000154 0.001388 -0.004936 -0.027066 0.575454 -0.005506 48 H -0.001472 0.002610 -0.005275 -0.040701 -0.005506 0.602018 Mulliken charges: 1 1 S -0.733303 2 F -0.299271 3 F -0.308851 4 O -0.589180 5 N 0.457622 6 N -0.347021 7 N -0.458016 8 N -0.141577 9 N -0.272105 10 C 0.311579 11 C 0.200947 12 C -0.493605 13 C -0.146121 14 C -0.109126 15 C -0.441969 16 C 1.156079 17 C 0.736499 18 C -0.389816 19 C -0.842800 20 C 0.594076 21 C -0.122295 22 C -0.291220 23 C 1.077614 24 C -0.420035 25 C 0.008730 26 C 0.333449 27 C -0.225433 28 C -0.025639 29 C 0.093039 30 C -0.220445 31 C 0.235348 32 H 0.029423 33 H 0.038461 34 H 0.555115 35 H 0.111347 36 H 0.042358 37 H 0.039169 38 H 0.078042 39 H 0.090328 40 H 0.005497 41 H 0.058045 42 H 0.092162 43 H 0.096316 44 H 0.066051 45 H 0.156937 46 H 0.088172 47 H 0.070648 48 H 0.054774 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.733303 2 F -0.299271 3 F -0.308851 4 O -0.034065 5 N 0.457622 6 N -0.347021 7 N -0.458016 8 N -0.141577 9 N -0.272105 10 C 0.341003 11 C 0.239408 12 C -0.270617 13 C -0.146121 14 C 0.002222 15 C -0.228375 16 C 1.156079 17 C 0.778856 18 C -0.389816 19 C -0.842800 20 C 0.594076 21 C -0.083126 22 C -0.213178 23 C 1.077614 24 C -0.329707 25 C 0.014227 26 C 0.333449 27 C -0.167387 28 C -0.025639 29 C 0.185201 30 C -0.124129 31 C 0.235348 Electronic spatial extent (au): = 99862.3578 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2925 Y= 0.8387 Z= -3.0523 Tot= 12.6935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.9100 YY= -194.5023 ZZ= -235.0678 XY= -100.5026 XZ= -91.7119 YZ= -4.4969 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2501 YY= 16.6577 ZZ= -23.9078 XY= -100.5026 XZ= -91.7119 YZ= -4.4969 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.1679 YYY= -5101.5429 ZZZ= -3953.2261 XYY= -1034.2772 XXY= -1699.4097 XXZ= -1228.2252 XZZ= -1023.0269 YZZ= -1554.2227 YYZ= -1183.9185 XYZ= -573.9229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4206.7715 YYYY= -93815.7271 ZZZZ= -59666.2336 XXXY= -2317.8063 XXXZ= -2929.3144 YYYX= -12025.0045 YYYZ= -27049.3298 ZZZX= -12716.7653 ZZZY= -24025.8143 XXYY= -16333.0969 XXZZ= -11092.0845 YYZZ= -21571.5665 XXYZ= -8510.7269 YYXZ= -5040.6700 ZZXY= -5568.7925 N-N= 3.126438788068D+03 E-N=-1.046095514504D+04 KE= 1.789334622739D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\02-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,0, -2.992925,7.927642,6.67723\F,0,-2.007033,10.812326,2.835665\F,0,2.4120 39,9.469483,-0.000096\O,0,1.072961,8.393402,4.471199\N,0,1.117262,11.1 69655,5.084442\N,0,2.151758,10.906488,5.914754\N,0,2.699693,12.550776, 4.462379\N,0,-0.511401,7.358175,6.486217\N,0,3.78985,4.282027,11.97860 2\C,0,3.071522,11.75925,5.503199\C,0,1.464099,12.145261,4.227289\C,0,- 0.104888,10.396122,5.145307\C,0,-0.064499,9.168999,4.193424\C,0,-1.365 221,8.319434,4.372153\C,0,-1.373802,7.104236,3.433521\C,0,-1.499407,7. 859292,5.800349\C,0,-2.209277,7.235621,8.040524\C,0,-0.890959,7.007085 ,7.765317\C,0,2.997895,4.744339,11.268428\C,0,0.109681,6.428976,8.6813 83\C,0,-0.108388,6.398471,10.06421\C,0,0.832844,5.84365,10.91635\C,0,2 .017536,5.316221,10.38961\C,0,2.251298,5.348959,9.010525\C,0,1.300599, 5.902603,8.167328\C,0,0.062444,9.652372,2.751354\C,0,1.187971,9.325455 ,1.997134\C,0,1.313264,9.799711,0.701579\C,0,0.352959,10.600325,0.1058 34\C,0,-0.775586,10.932626,0.846888\C,0,-0.899273,10.457753,2.141304\H ,0,4.042598,11.81655,5.974297\H,0,0.794639,12.524669,3.468799\H,0,0.90 4647,7.946499,5.320407\H,0,-2.219815,8.957037,4.135842\H,0,-2.757796,7 .021999,8.945739\H,0,-1.011567,6.825587,10.485825\H,0,0.658264,5.82550 6,11.985906\H,0,3.17002,4.94048,8.605422\H,0,1.475416,5.924264,7.09817 3\H,0,1.961273,8.705415,2.43013\H,0,0.485478,10.9539,-0.909382\H,0,-1. 558898,11.555923,0.432584\H,0,-0.946196,11.045171,4.900685\H,0,-0.2103 06,10.061419,6.177608\H,0,-0.494639,6.482305,3.614647\H,0,-2.270419,6. 502894,3.599927\H,0,-1.365079,7.426652,2.389949\\Version=ES64L-G16RevA .03\HF=-1795.3986668\RMSD=3.965e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 1 days 11 hours 9 minutes 18.3 seconds. Elapsed time: 0 days 8 hours 47 minutes 53.6 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 2 08:29:54 2024.