Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chlorobenzene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8845.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= 8847. 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 5-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=c hlorobenzene) ---------------------------------------------------------------------- 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=14,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=14/2; 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 -2.90155 8.10072 6.70313 F -1.70715 11.02597 3.03318 F 2.31692 9.18328 -0.07896 O 1.17927 8.31756 4.48433 N 1.08056 11.28423 4.98351 N 2.36195 11.07033 5.34515 N 2.16774 13.01792 4.21578 N -0.47848 7.3256 6.51144 N 3.57228 4.01189 12.03257 C 2.96979 12.13704 4.86361 C 0.98614 12.44198 4.30903 C 0.04643 10.31278 5.23865 C 0.06391 9.13364 4.23621 C -1.25596 8.31607 4.3935 C -1.25675 7.08593 3.48537 C -1.42514 7.8927 5.82202 C -2.1699 7.37448 8.07037 C -0.87612 7.02829 7.79505 C 2.81815 4.5235 11.31611 C 0.06987 6.38668 8.7132 C -0.20444 6.28207 10.0807 C 0.69031 5.67042 10.93674 C 1.88876 5.15317 10.43465 C 2.17625 5.25588 9.07112 C 1.27175 5.86724 8.2231 C 0.18927 9.6316 2.8089 C 1.21948 9.17881 1.99126 C 1.3131 9.63622 0.69 C 0.41475 10.53805 0.1513 C -0.61492 11.00025 0.95906 C -0.70559 10.541 2.25755 H 4.0289 12.28748 4.99118 H 0.05075 12.81464 3.92601 H 1.00518 7.8642 5.32619 H -2.08465 8.96994 4.1227 H -2.72707 7.23077 8.97969 H -1.11845 6.69317 10.48509 H 0.47222 5.59597 11.99205 H 3.10217 4.85562 8.68451 H 1.48767 5.94174 7.16786 H 1.94004 8.47632 2.37808 H 0.5239 10.87065 -0.87 H -1.34257 11.71111 0.59672 H -0.90819 10.8305 5.20489 H 0.19627 9.91875 6.24104 H -0.40361 6.45234 3.72 H -2.17006 6.51079 3.62598 H -1.19256 7.38373 2.44035 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901553 8.100722 6.703129 2 9 0 -1.707149 11.025970 3.033183 3 9 0 2.316921 9.183275 -0.078956 4 8 0 1.179272 8.317557 4.484329 5 7 0 1.080558 11.284234 4.983510 6 7 0 2.361946 11.070326 5.345148 7 7 0 2.167741 13.017925 4.215777 8 7 0 -0.478477 7.325596 6.511441 9 7 0 3.572279 4.011887 12.032566 10 6 0 2.969790 12.137037 4.863605 11 6 0 0.986135 12.441979 4.309035 12 6 0 0.046429 10.312781 5.238647 13 6 0 0.063906 9.133640 4.236214 14 6 0 -1.255960 8.316075 4.393504 15 6 0 -1.256746 7.085931 3.485367 16 6 0 -1.425135 7.892699 5.822015 17 6 0 -2.169901 7.374485 8.070368 18 6 0 -0.876116 7.028294 7.795052 19 6 0 2.818151 4.523504 11.316114 20 6 0 0.069868 6.386678 8.713198 21 6 0 -0.204436 6.282072 10.080703 22 6 0 0.690313 5.670422 10.936740 23 6 0 1.888757 5.153169 10.434653 24 6 0 2.176247 5.255876 9.071116 25 6 0 1.271749 5.867238 8.223104 26 6 0 0.189272 9.631604 2.808902 27 6 0 1.219476 9.178811 1.991259 28 6 0 1.313101 9.636217 0.689996 29 6 0 0.414745 10.538054 0.151300 30 6 0 -0.614916 11.000253 0.959055 31 6 0 -0.705589 10.541000 2.257553 32 1 0 4.028904 12.287478 4.991180 33 1 0 0.050753 12.814637 3.926011 34 1 0 1.005183 7.864204 5.326185 35 1 0 -2.084649 8.969937 4.122698 36 1 0 -2.727069 7.230766 8.979692 37 1 0 -1.118445 6.693165 10.485087 38 1 0 0.472217 5.595967 11.992051 39 1 0 3.102172 4.855619 8.684510 40 1 0 1.487673 5.941744 7.167856 41 1 0 1.940038 8.476322 2.378083 42 1 0 0.523900 10.870648 -0.869997 43 1 0 -1.342566 11.711113 0.596716 44 1 0 -0.908185 10.830496 5.204892 45 1 0 0.196273 9.918748 6.241036 46 1 0 -0.403611 6.452336 3.719998 47 1 0 -2.170062 6.510791 3.625982 48 1 0 -1.192561 7.383733 2.440351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380432 3.412006 5.618824 3.010000 0.000000 6 N 6.194117 4.680244 5.743161 3.117285 1.348515 7 N 7.487559 4.514553 5.759473 4.810681 2.185650 8 N 2.551247 5.225005 7.395847 2.800232 4.520617 9 N 9.329093 12.572136 13.229064 9.013388 10.430000 10 C 7.358557 5.143799 5.794813 4.235355 2.076258 11 C 6.300184 3.299494 5.625354 4.132661 1.343207 12 C 3.965919 2.906501 5.891334 2.415212 1.441610 13 C 3.993311 2.857417 4.868186 1.404135 2.493409 14 C 2.844068 3.065547 5.789682 2.436926 3.823270 15 C 3.753556 3.991396 5.465743 2.906718 5.033207 16 C 1.731891 4.204105 7.105634 2.958521 4.299314 17 C 1.712331 6.238647 9.477066 4.996601 5.948135 18 C 2.538660 6.272753 8.765810 4.104596 5.463183 19 C 8.172584 11.461560 12.321214 7.984613 9.424891 20 C 3.975886 7.546084 9.495903 4.779373 6.238439 21 C 4.689343 8.627297 10.862453 6.113694 7.256322 22 C 6.060637 9.843573 11.676110 6.991424 8.191955 23 C 6.749771 10.109505 11.267700 6.776657 8.243671 24 C 6.283674 9.210395 9.958317 5.604147 7.365471 25 C 4.971441 7.900736 9.000705 4.471136 6.314695 26 C 5.202096 2.364523 3.614915 2.348164 2.873064 27 C 6.351919 3.614241 2.343117 2.637949 3.661375 28 C 7.501921 4.067413 1.343167 4.019171 4.604813 29 C 7.737240 3.611890 2.346640 4.928514 4.934607 30 C 6.828644 2.344278 3.602019 4.779490 4.376244 31 C 5.526333 1.356437 4.054412 3.668096 3.342687 32 H 8.275925 6.190917 6.186537 4.913000 3.114370 33 H 6.216871 2.662084 5.861917 4.670011 2.126249 34 H 4.149036 4.755141 5.716306 0.971883 3.437981 35 H 2.842796 2.357291 6.088779 3.348068 4.014412 36 H 2.443360 7.127747 10.550509 6.053834 6.848219 37 H 4.411791 8.640060 11.384261 6.627764 7.495390 38 H 6.754911 10.700275 12.727173 8.017036 9.046884 39 H 7.106425 9.650922 9.805282 5.772701 7.688395 40 H 4.913498 7.290526 7.981946 3.597348 5.786131 41 H 6.502930 4.497981 2.584350 2.245049 3.925726 42 H 8.761190 4.498502 2.586097 5.967964 5.894444 43 H 7.263170 2.557091 4.498705 5.743642 5.029684 44 H 3.697282 2.322256 6.405755 3.345377 2.051825 45 H 3.621502 3.890922 6.706740 2.572182 2.056182 46 H 4.225631 4.805107 5.412151 2.562961 5.210226 47 H 3.540027 4.577395 6.403261 3.901179 5.932552 48 H 4.648226 3.725875 4.679928 3.267333 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259720 0.000000 8 N 4.842649 6.683947 0.000000 9 N 9.798369 12.007649 7.607372 0.000000 10 C 1.318799 1.356071 6.144581 10.852422 0.000000 11 C 2.201776 1.317803 5.759605 11.722096 2.082168 12 C 2.438614 3.586646 3.289195 9.914142 3.466209 13 C 3.203354 4.417489 2.956325 9.966150 4.225893 14 C 4.645511 5.818996 2.463978 10.009655 5.716442 15 C 5.694657 6.888335 3.133730 10.287071 6.728805 16 C 4.966558 6.461942 1.301182 8.865991 6.184523 17 C 6.451643 8.094531 2.300773 7.744592 7.705949 18 C 5.729319 7.612618 1.376286 6.844228 7.034460 19 C 8.872510 11.090221 6.465629 1.159209 9.981170 20 C 6.207571 8.282590 2.455602 5.378171 7.503036 21 C 7.206884 9.241012 3.728763 4.819449 8.460168 22 C 7.951052 10.066774 4.867129 3.501043 9.159481 23 C 7.819189 10.030286 5.070979 2.586522 8.998868 24 C 6.908339 9.155534 4.228858 3.502371 8.104519 25 C 6.045104 8.245835 2.849542 4.821490 7.312999 26 C 3.636341 4.166630 4.412749 11.318212 4.269693 27 C 4.016421 4.537233 5.171991 11.535191 4.479405 28 C 4.982688 4.959586 6.514441 12.860438 5.139818 29 C 5.572339 5.073729 7.181165 13.918526 5.593820 30 C 5.301361 4.735020 6.659633 13.747455 5.421061 31 C 4.384427 4.269171 5.337225 12.509211 4.779880 32 H 2.094159 2.144465 6.873714 10.875432 1.077326 33 H 3.224621 2.146376 6.090493 12.474205 3.139905 34 H 3.481434 5.398647 1.973874 8.148980 4.725544 35 H 5.067369 5.871771 3.315078 10.915544 6.010559 36 H 7.338270 8.952389 3.340273 7.704739 8.571340 37 H 7.595501 9.492410 4.074235 5.620217 8.828956 38 H 8.815952 10.882587 5.825163 3.481571 9.991907 39 H 7.093790 9.352325 4.862516 3.484589 8.224104 40 H 5.512619 7.697376 2.492323 5.633412 6.774061 41 H 3.963627 4.904603 4.925245 10.761247 4.543021 42 H 6.484313 5.760044 8.249714 14.926867 6.360842 43 H 6.056536 5.208418 7.413729 14.635998 6.081461 44 H 3.281912 3.901860 3.765109 10.638849 4.106363 45 H 2.611300 4.194432 2.693110 8.934777 3.809267 46 H 5.622744 7.068565 2.925806 9.532171 6.708465 47 H 6.654622 7.842652 3.442563 10.482827 7.720391 48 H 5.887558 6.796167 4.133651 11.228697 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506134 0.000000 13 C 3.435246 1.547757 0.000000 14 C 4.696510 2.529292 1.560512 0.000000 15 C 5.864827 3.896770 2.549707 1.529041 0.000000 16 C 5.366496 2.891819 2.504385 1.499504 2.477731 17 C 7.056039 4.643743 4.773391 3.903999 4.683946 18 C 6.702856 4.263115 4.240454 3.656937 4.326845 19 C 10.731155 8.839331 8.886180 8.882821 9.191921 20 C 7.543399 5.242837 5.252544 4.913263 5.438665 21 C 8.524909 6.305161 6.508571 6.130832 6.726961 22 C 9.479872 7.377964 7.568574 7.321297 7.830560 23 C 9.563717 7.550778 7.589129 7.509241 7.869075 24 C 8.702520 6.692999 6.547925 6.559338 6.806992 25 C 7.656940 5.492836 5.293728 5.201149 5.506782 26 C 3.283839 2.527463 1.516873 2.516004 3.004833 27 C 4.009339 3.634206 2.525313 3.555682 3.569899 28 C 4.590931 4.769950 3.793248 4.696682 4.574076 29 C 4.608490 5.105635 4.333819 5.071956 5.082031 30 C 3.983002 4.384621 3.832077 4.405813 4.702777 31 C 3.268674 3.082943 2.547133 3.132968 3.707938 32 H 3.122120 4.452053 5.122292 6.637699 7.567143 33 H 1.077275 2.825299 3.694068 4.707771 5.892520 34 H 4.689454 2.631046 1.919767 2.487338 3.018384 35 H 4.638913 2.755007 2.157770 1.089769 2.154320 36 H 7.922100 5.584490 5.823320 4.937122 5.689502 37 H 8.696076 6.479482 6.811922 6.305563 7.012095 38 H 10.303433 8.248521 8.534334 8.253696 8.807552 39 H 9.009731 7.140879 6.878943 7.027148 7.141817 40 H 7.118810 4.990491 4.561780 4.567494 4.733046 41 H 4.512753 3.891165 2.721137 3.781799 3.657690 42 H 5.431861 6.152619 5.413149 6.115406 6.038541 43 H 4.442784 5.043031 4.676267 5.094054 5.453804 44 H 2.643461 1.086488 2.182342 2.664885 4.135218 45 H 3.274630 1.087428 2.157134 2.844454 4.210680 46 H 6.176907 4.172753 2.770278 2.157228 1.088271 47 H 6.753305 4.687073 3.498905 2.164191 1.088441 48 H 5.815888 4.236140 2.804640 2.165199 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424523 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598759 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713878 3.016267 2.496438 3.708751 1.398662 22 C 5.964398 4.393261 3.764003 2.446843 2.417046 23 C 6.305817 5.195844 4.257712 1.427314 2.791650 24 C 5.520819 4.937510 3.753229 2.447126 2.417364 25 C 4.140157 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724855 10.265298 6.738287 27 C 4.829363 7.190204 6.534542 10.544220 7.368994 28 C 6.072513 8.468567 7.878817 11.887783 8.745107 29 C 6.522275 8.910679 8.509505 12.907527 9.521500 30 C 5.827669 8.132339 7.910470 12.688692 9.048798 31 C 4.498515 6.779369 6.559884 11.431733 7.715898 32 H 7.053433 8.487879 7.718804 10.087121 8.021647 33 H 5.477093 7.190428 7.022131 11.446178 8.014748 34 H 2.480545 4.225106 3.214551 7.094109 3.811791 35 H 2.117328 4.258736 4.326282 9.775144 5.691033 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824643 2.720409 2.721640 4.571086 2.155368 38 H 6.851589 5.052080 4.635123 2.666547 3.396761 39 H 6.157454 5.875084 4.619354 2.667641 3.397033 40 H 3.755258 4.030524 2.676091 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812454 6.928047 42 H 7.579574 9.970449 9.581587 13.930223 10.590078 43 H 6.472314 8.680225 8.600140 13.560191 9.809274 44 H 3.046101 4.663356 4.600728 9.539956 5.745635 45 H 2.628577 3.926641 3.452493 7.857437 4.313129 46 H 2.745293 4.784962 4.142590 8.473554 5.016028 47 H 2.699472 4.527531 4.395822 9.379217 5.559897 48 H 3.427651 5.714225 5.375807 10.151152 6.475836 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398539 0.000000 24 C 2.782085 2.420827 1.397295 0.000000 25 C 2.408710 2.782198 2.404484 1.382391 0.000000 26 C 8.015826 9.055592 9.005371 7.893693 6.682499 27 C 8.709634 9.623432 9.377880 8.150411 7.057276 28 C 10.086555 11.005051 10.741855 9.496082 8.423457 29 C 10.820805 11.836194 11.701156 10.515104 9.365095 30 C 10.277849 11.387051 11.412437 10.324437 9.092511 31 C 8.921396 10.049844 10.130366 9.091873 7.832095 32 H 8.938082 9.501647 9.225508 8.337964 7.698488 33 H 8.978851 10.029914 10.219529 9.387476 8.259673 34 H 5.154780 6.032425 5.850373 4.711611 3.528607 35 H 6.801297 8.063398 8.378332 7.512411 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140526 1.080181 2.151312 3.398712 3.862357 39 H 3.862354 3.399045 2.150328 1.080281 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079686 41 H 8.291192 9.093157 8.715176 7.431269 6.435697 42 H 11.895517 12.902290 12.741566 11.536102 10.405666 43 H 10.987076 12.146549 12.256961 11.219072 9.957274 44 H 6.704995 7.876271 8.210075 7.452369 6.204486 45 H 5.303680 6.351534 6.569754 5.802760 4.636807 46 H 6.366100 7.340942 7.213139 6.059839 4.840159 47 H 6.751253 7.895261 8.042086 7.079174 5.778733 48 H 7.782354 8.869570 8.853180 7.735870 6.466283 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437592 2.783539 2.377023 1.387911 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153521 5.153273 5.736284 6.288646 6.283315 33 H 3.376214 4.281169 4.708255 4.423094 3.540894 34 H 3.182158 3.591078 4.972835 5.854701 5.615278 35 H 2.708243 3.937500 4.875662 4.947521 4.036203 36 H 7.235172 8.258831 9.530384 9.937286 9.110480 37 H 8.322762 9.153656 10.512744 11.131981 10.466606 38 H 10.034772 10.649460 12.031922 12.830858 12.333498 39 H 8.112816 8.187438 9.485101 10.598491 10.547792 40 H 5.856739 6.111276 7.459375 8.456317 8.280012 41 H 2.141369 1.078116 2.141972 3.396442 3.861562 42 H 3.896345 3.396016 2.140149 1.079621 2.158502 43 H 3.400684 3.862818 3.371418 2.159307 1.079855 44 H 2.895259 4.193142 5.171528 5.232061 4.259338 45 H 3.444132 4.433402 5.669319 6.125043 5.452248 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996692 4.612984 5.524557 5.913839 5.448509 48 H 2.664248 3.040051 3.796810 4.215795 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739192 0.000000 33 H 2.919800 4.151887 0.000000 34 H 4.416841 5.368470 5.232419 0.000000 35 H 2.801573 7.009698 4.402311 3.495438 0.000000 36 H 7.760875 9.333902 8.027179 5.261089 5.198828 37 H 9.092227 9.379475 9.047703 5.700473 6.826217 38 H 10.981850 10.316905 10.832720 7.061354 8.935768 39 H 9.387672 8.350572 9.762194 4.972655 8.039954 40 H 7.076343 7.173849 7.733754 2.705624 5.586092 41 H 3.358089 5.071149 4.978600 3.152768 4.414232 42 H 3.376667 6.974658 5.196600 6.903840 5.945102 43 H 2.129151 6.963921 3.774031 6.532879 4.527392 44 H 2.968444 5.152021 2.547924 3.531937 2.452935 45 H 4.131427 4.675691 3.710349 2.390071 3.254259 46 H 4.352828 7.437202 6.381831 2.560841 3.053911 47 H 4.501096 8.582602 6.690330 3.847674 2.510263 48 H 3.199827 7.603758 5.766085 3.659094 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267796 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301469 4.942900 4.290059 0.000000 40 H 4.765331 4.284916 4.942021 2.467086 0.000000 41 H 8.180131 8.846326 10.142945 7.364175 5.437890 42 H 10.992448 12.210102 13.901698 11.580875 9.477871 43 H 9.605449 11.090983 13.059177 11.496343 9.191069 44 H 5.524085 6.711347 8.681666 7.993113 5.787336 45 H 4.824045 5.490431 7.199775 6.328514 4.282904 46 H 5.802481 6.807012 8.362255 6.283820 3.965524 47 H 5.430546 6.941648 8.820978 7.491645 5.123252 48 H 6.718712 8.074661 9.859136 7.989093 5.622481 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518199 0.000000 44 H 4.652457 6.241535 4.711630 0.000000 45 H 4.477021 7.181939 6.118737 1.767684 0.000000 46 H 3.374899 6.438153 6.187993 4.650569 4.327991 47 H 4.723715 6.817596 6.074912 4.769187 4.904306 48 H 3.318253 5.105215 4.706135 4.427610 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767274 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): 0.2390417 0.0703856 0.0657105 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 3134.3190793203 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. Nuclear repulsion after empirical dispersion term = 3134.2792366099 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.89D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2844 867. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3535 3344. Error on total polarization charges = 0.01860 SCF Done: E(RPW6B95D3) = -1797.97080257 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0028 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 0.12658406D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2844 867. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3535 3344. 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 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 9 New state 9 was old state 15 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 8 New state 7 was old state 6 New state 8 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 140 NMult 132 NNew 8 Iteration 8 Dimension 144 NMult 140 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8284 1.2313 -1.5985 7.4145 0.7608 2 -0.1249 -0.2543 0.7617 0.6605 0.0751 3 -0.2246 0.3034 -0.4971 0.3896 0.0466 4 0.0205 -0.4210 0.6614 0.6151 0.0743 5 -0.3012 0.3555 -0.5791 0.5525 0.0691 6 -0.0843 0.2679 -0.5402 0.3707 0.0468 7 0.2390 -0.0485 -0.1768 0.0907 0.0120 8 0.3211 -0.3328 0.1572 0.2385 0.0317 9 0.6709 -0.3599 0.1892 0.6154 0.0820 10 -0.3338 -0.0243 0.6806 0.5752 0.0773 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2846 -0.1914 0.2484 0.1793 0.7767 2 0.0223 0.0440 -0.1315 0.0197 0.0770 3 0.0406 -0.0551 0.0905 0.0129 0.0478 4 -0.0025 0.0773 -0.1224 0.0209 0.0771 5 0.0571 -0.0674 0.1101 0.0199 0.0708 6 0.0167 -0.0523 0.1055 0.0141 0.0497 7 -0.0478 0.0099 0.0354 0.0036 0.0123 8 -0.0653 0.0654 -0.0322 0.0096 0.0321 9 -0.1349 0.0741 -0.0378 0.0251 0.0838 10 0.0685 0.0061 -0.1383 0.0239 0.0789 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0977 4.5889 -3.3842 2 -2.5558 -0.3792 -0.5128 3 1.9743 0.8293 -0.4719 4 -3.0597 -1.0465 -0.3016 5 2.3947 1.0658 -0.6936 6 1.9341 -0.3046 -0.4953 7 -0.0472 -0.7171 0.1924 8 -1.8093 -1.6168 0.4909 9 -1.7565 -2.5912 1.5866 10 -1.6734 1.1952 -0.9516 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0164 -4.6619 8.2591 3.2186 5.1102 -0.2313 2 -0.2974 1.3130 -3.2721 0.4922 0.2028 -1.2852 3 0.1958 -1.4961 2.2612 0.3408 0.7909 0.5052 4 -0.7797 2.2570 -1.7914 0.4577 -0.2391 -1.0629 5 0.1752 -1.7765 3.1279 0.5089 1.1442 0.4396 6 0.0249 -1.9817 0.7252 0.5576 -0.2013 2.0599 7 -0.1882 0.1643 1.0407 -0.6478 -0.7430 0.7387 8 -0.2583 1.6798 -0.4842 -0.5838 -1.3763 0.4434 9 -0.4285 1.6959 -1.1305 -1.3702 -2.2801 0.8558 10 0.0344 0.2408 -3.8313 0.9372 0.7638 -1.7973 <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 1 134.8408 68.0451 -127.7766 25.0365 89.74 2 -47.4554 96.5328 -74.7186 -8.5471 90.96 3 -27.5534 53.4001 -58.2219 -10.7917 91.89 4 -159.0595 201.1288 -184.3648 -47.4318 94.45 5 -28.3633 55.4608 -70.4867 -14.4630 91.72 6 22.3469 -82.8091 45.4731 -4.9964 90.96 7 -28.3952 -5.8369 41.2517 2.3398 87.49 8 -22.6002 96.8265 -86.2125 -3.9954 90.80 9 -55.2965 17.1059 -15.2781 -17.8229 91.56 10 8.1299 41.4301 35.9256 28.4952 86.01 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 7884.3661 -3995.6531 -3825.5463 21.0555 2 -225.7230 -68.1919 276.2601 -5.8849 3 313.6379 -177.9495 -165.8918 -10.0678 4 44.2812 -311.5356 141.0757 -42.0596 5 510.0177 -267.9609 -284.0577 -14.0003 6 115.2352 57.7150 -189.2022 -5.4173 7 7.9836 -24.6013 24.0635 2.4820 8 410.8254 -380.4811 -54.5648 -8.0735 9 833.3468 -659.4707 -212.2594 -12.7944 10 -395.0372 20.5795 457.9666 27.8363 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5204 -0.2357 -0.3970 1.1531 0.7687 2 -0.0028 -0.0112 -0.1001 0.1141 0.0761 3 -0.0091 -0.0167 -0.0450 0.0708 0.0472 4 -0.0001 -0.0325 -0.0809 0.1135 0.0757 5 -0.0172 -0.0240 -0.0638 0.1050 0.0700 6 -0.0014 -0.0140 -0.0570 0.0724 0.0483 7 -0.0114 -0.0005 -0.0063 0.0182 0.0121 8 -0.0210 -0.0218 -0.0051 0.0478 0.0319 9 -0.0905 -0.0267 -0.0072 0.1243 0.0829 10 -0.0229 -0.0001 -0.0941 0.1172 0.0781 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1883 eV 296.03 nm f=0.7608 =0.000 113 -> 114 0.69907 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.81688592 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 4.6437 eV 266.99 nm f=0.0751 =0.000 109 -> 114 0.38035 113 -> 115 0.53296 113 -> 116 -0.14800 113 -> 117 -0.17183 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8829 eV 253.92 nm f=0.0466 =0.000 111 -> 114 0.10018 112 -> 114 0.68089 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9280 eV 251.59 nm f=0.0743 =0.000 109 -> 114 -0.39733 112 -> 114 0.10183 113 -> 115 0.42140 113 -> 117 0.32800 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1057 eV 242.84 nm f=0.0691 =0.000 111 -> 114 0.67331 112 -> 114 -0.12316 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1581 eV 240.37 nm f=0.0468 =0.000 110 -> 118 0.23138 112 -> 115 0.29779 112 -> 116 0.52771 113 -> 116 -0.15026 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3799 eV 230.46 nm f=0.0120 =0.000 103 -> 114 0.13669 105 -> 114 -0.28726 105 -> 115 -0.14856 106 -> 114 0.38791 106 -> 115 0.18084 107 -> 114 0.16969 109 -> 114 -0.12923 110 -> 114 -0.20833 111 -> 114 -0.10048 112 -> 115 0.11315 113 -> 117 -0.11953 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4235 eV 228.61 nm f=0.0317 =0.000 108 -> 114 -0.11784 109 -> 114 -0.12529 110 -> 114 0.31289 113 -> 116 0.17021 113 -> 117 -0.28352 113 -> 119 -0.29773 113 -> 120 -0.27385 113 -> 122 0.14606 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4363 eV 228.07 nm f=0.0820 =0.000 105 -> 114 -0.14513 107 -> 114 0.14155 108 -> 114 -0.15387 109 -> 114 -0.16578 110 -> 114 0.36679 113 -> 116 -0.36515 113 -> 117 -0.11035 113 -> 119 0.20708 113 -> 120 0.19472 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4870 eV 225.96 nm f=0.0773 =0.000 105 -> 114 -0.11802 109 -> 114 0.17184 110 -> 114 0.23956 112 -> 115 0.14004 113 -> 116 0.47482 113 -> 119 0.22327 113 -> 120 0.16909 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.28115 -24.90225 -24.89252 -19.30223 -14.55624 Alpha occ. eigenvalues -- -14.49189 -14.48576 -14.47131 -14.46043 -10.39706 Alpha occ. eigenvalues -- -10.39322 -10.39018 -10.38448 -10.36513 -10.35684 Alpha occ. eigenvalues -- -10.35136 -10.35040 -10.34643 -10.34431 -10.34373 Alpha occ. eigenvalues -- -10.33795 -10.33392 -10.33327 -10.32768 -10.32696 Alpha occ. eigenvalues -- -10.32207 -10.32090 -10.31975 -10.31775 -10.31661 Alpha occ. eigenvalues -- -10.29273 -8.09483 -6.03049 -6.02710 -6.02472 Alpha occ. eigenvalues -- -1.28664 -1.27970 -1.12393 -1.08365 -1.02300 Alpha occ. eigenvalues -- -0.95260 -0.94585 -0.91893 -0.91817 -0.88420 Alpha occ. eigenvalues -- -0.86349 -0.84819 -0.83698 -0.81352 -0.80223 Alpha occ. eigenvalues -- -0.79459 -0.77647 -0.76595 -0.70856 -0.69443 Alpha occ. eigenvalues -- -0.67882 -0.67038 -0.66139 -0.65934 -0.64077 Alpha occ. eigenvalues -- -0.62793 -0.62356 -0.59471 -0.59270 -0.57999 Alpha occ. eigenvalues -- -0.57370 -0.56837 -0.55526 -0.55098 -0.53168 Alpha occ. eigenvalues -- -0.52220 -0.51795 -0.50969 -0.50638 -0.50155 Alpha occ. eigenvalues -- -0.49158 -0.48803 -0.48044 -0.47853 -0.47169 Alpha occ. eigenvalues -- -0.46440 -0.46295 -0.46111 -0.45674 -0.45075 Alpha occ. eigenvalues -- -0.44313 -0.43552 -0.43486 -0.43155 -0.42065 Alpha occ. eigenvalues -- -0.41236 -0.40646 -0.40483 -0.39791 -0.39396 Alpha occ. eigenvalues -- -0.38972 -0.38864 -0.38133 -0.37728 -0.37060 Alpha occ. eigenvalues -- -0.36335 -0.36301 -0.33125 -0.32630 -0.31620 Alpha occ. eigenvalues -- -0.31570 -0.31251 -0.30932 -0.29735 -0.29353 Alpha occ. eigenvalues -- -0.28404 -0.27131 -0.25592 Alpha virt. eigenvalues -- -0.07363 -0.04389 -0.03234 -0.02473 -0.01510 Alpha virt. eigenvalues -- -0.01024 -0.00792 -0.00212 0.00343 0.00530 Alpha virt. eigenvalues -- 0.00883 0.01248 0.01547 0.01824 0.02427 Alpha virt. eigenvalues -- 0.02590 0.02610 0.02740 0.02776 0.03091 Alpha virt. eigenvalues -- 0.03462 0.03767 0.04438 0.04669 0.04915 Alpha virt. eigenvalues -- 0.05228 0.05529 0.05645 0.05779 0.06367 Alpha virt. eigenvalues -- 0.06484 0.06855 0.06997 0.07725 0.07843 Alpha virt. eigenvalues -- 0.08045 0.08251 0.08694 0.08916 0.09224 Alpha virt. eigenvalues -- 0.09368 0.09541 0.10085 0.10437 0.10723 Alpha virt. eigenvalues -- 0.10830 0.10995 0.11069 0.11205 0.11498 Alpha virt. eigenvalues -- 0.11744 0.12068 0.12232 0.12304 0.12515 Alpha virt. eigenvalues -- 0.12730 0.12825 0.13088 0.13200 0.13400 Alpha virt. eigenvalues -- 0.13556 0.13673 0.13885 0.14116 0.14358 Alpha virt. eigenvalues -- 0.14469 0.14616 0.14833 0.15020 0.15139 Alpha virt. eigenvalues -- 0.15321 0.15609 0.15896 0.15969 0.16259 Alpha virt. eigenvalues -- 0.16447 0.16537 0.16905 0.17204 0.17346 Alpha virt. eigenvalues -- 0.17560 0.17780 0.17923 0.18022 0.18199 Alpha virt. eigenvalues -- 0.18336 0.18536 0.18796 0.19037 0.19288 Alpha virt. eigenvalues -- 0.19452 0.19620 0.19932 0.20301 0.20568 Alpha virt. eigenvalues -- 0.20773 0.20989 0.21087 0.21448 0.21755 Alpha virt. eigenvalues -- 0.21878 0.22458 0.22790 0.22879 0.23216 Alpha virt. eigenvalues -- 0.23269 0.23564 0.23783 0.24174 0.24312 Alpha virt. eigenvalues -- 0.24476 0.24605 0.24852 0.25091 0.25304 Alpha virt. eigenvalues -- 0.25406 0.25842 0.26185 0.26238 0.26567 Alpha virt. eigenvalues -- 0.26678 0.26731 0.26812 0.27088 0.27220 Alpha virt. eigenvalues -- 0.27311 0.27596 0.27789 0.28162 0.28254 Alpha virt. eigenvalues -- 0.28547 0.28612 0.28972 0.29218 0.29300 Alpha virt. eigenvalues -- 0.29473 0.29700 0.29992 0.30227 0.30786 Alpha virt. eigenvalues -- 0.30883 0.31165 0.31324 0.31482 0.31582 Alpha virt. eigenvalues -- 0.31831 0.32009 0.32272 0.32612 0.32983 Alpha virt. eigenvalues -- 0.33227 0.33375 0.33800 0.34081 0.34443 Alpha virt. eigenvalues -- 0.34623 0.34753 0.35280 0.35638 0.35837 Alpha virt. eigenvalues -- 0.36102 0.36256 0.36679 0.36883 0.37364 Alpha virt. eigenvalues -- 0.37731 0.38174 0.38398 0.38721 0.38774 Alpha virt. eigenvalues -- 0.39105 0.39357 0.39619 0.40025 0.40569 Alpha virt. eigenvalues -- 0.40727 0.41332 0.41489 0.41652 0.41827 Alpha virt. eigenvalues -- 0.42067 0.42321 0.42504 0.43017 0.43209 Alpha virt. eigenvalues -- 0.43675 0.44464 0.44815 0.44958 0.45259 Alpha virt. eigenvalues -- 0.45400 0.45815 0.45967 0.46377 0.46734 Alpha virt. eigenvalues -- 0.46910 0.47287 0.47557 0.48019 0.48433 Alpha virt. eigenvalues -- 0.48901 0.49108 0.49210 0.49283 0.49553 Alpha virt. eigenvalues -- 0.50230 0.50387 0.50665 0.51113 0.51489 Alpha virt. eigenvalues -- 0.51788 0.51911 0.52130 0.52578 0.53296 Alpha virt. eigenvalues -- 0.53517 0.53572 0.54354 0.54782 0.55002 Alpha virt. eigenvalues -- 0.55714 0.56055 0.56400 0.56566 0.56810 Alpha virt. eigenvalues -- 0.56863 0.57687 0.58336 0.58605 0.58798 Alpha virt. eigenvalues -- 0.59454 0.59562 0.59925 0.60269 0.60642 Alpha virt. eigenvalues -- 0.60844 0.61250 0.61637 0.61784 0.61924 Alpha virt. eigenvalues -- 0.62620 0.62669 0.63129 0.63368 0.63538 Alpha virt. eigenvalues -- 0.63895 0.64283 0.64592 0.64828 0.65354 Alpha virt. eigenvalues -- 0.65938 0.66288 0.66452 0.66747 0.66794 Alpha virt. eigenvalues -- 0.67108 0.67687 0.67991 0.68357 0.68676 Alpha virt. eigenvalues -- 0.69105 0.69625 0.69715 0.70034 0.70300 Alpha virt. eigenvalues -- 0.70802 0.70949 0.71062 0.71895 0.72055 Alpha virt. eigenvalues -- 0.72204 0.72556 0.72950 0.73611 0.73762 Alpha virt. eigenvalues -- 0.74203 0.74277 0.74655 0.74775 0.75131 Alpha virt. eigenvalues -- 0.75402 0.75775 0.76122 0.76491 0.76971 Alpha virt. eigenvalues -- 0.77240 0.77460 0.77553 0.78147 0.78284 Alpha virt. eigenvalues -- 0.78513 0.78722 0.79311 0.79618 0.79916 Alpha virt. eigenvalues -- 0.80455 0.80703 0.81276 0.81430 0.81765 Alpha virt. eigenvalues -- 0.82100 0.82416 0.82910 0.83260 0.83461 Alpha virt. eigenvalues -- 0.83693 0.84055 0.84200 0.84764 0.84957 Alpha virt. eigenvalues -- 0.85272 0.85497 0.85933 0.86627 0.87600 Alpha virt. eigenvalues -- 0.87749 0.87949 0.88201 0.88487 0.88891 Alpha virt. eigenvalues -- 0.89093 0.89471 0.89702 0.89909 0.90017 Alpha virt. eigenvalues -- 0.90460 0.90518 0.90972 0.91144 0.91482 Alpha virt. eigenvalues -- 0.92155 0.92181 0.92264 0.93137 0.93434 Alpha virt. eigenvalues -- 0.93814 0.94184 0.94286 0.94862 0.94979 Alpha virt. eigenvalues -- 0.95555 0.95828 0.96023 0.96637 0.96739 Alpha virt. eigenvalues -- 0.96972 0.97818 0.97934 0.98139 0.98755 Alpha virt. eigenvalues -- 0.98957 0.99968 1.00168 1.00418 1.00646 Alpha virt. eigenvalues -- 1.00836 1.01683 1.01741 1.02350 1.02733 Alpha virt. eigenvalues -- 1.03348 1.03794 1.04110 1.04200 1.04725 Alpha virt. eigenvalues -- 1.05197 1.05472 1.05644 1.06228 1.06479 Alpha virt. eigenvalues -- 1.07360 1.07604 1.08037 1.08896 1.09054 Alpha virt. eigenvalues -- 1.10163 1.10481 1.10777 1.11087 1.11479 Alpha virt. eigenvalues -- 1.12004 1.12400 1.13244 1.13481 1.13795 Alpha virt. eigenvalues -- 1.14074 1.14568 1.15161 1.15946 1.16845 Alpha virt. eigenvalues -- 1.17092 1.17845 1.18173 1.18574 1.19258 Alpha virt. eigenvalues -- 1.19471 1.20556 1.20745 1.20910 1.21456 Alpha virt. eigenvalues -- 1.21636 1.22334 1.22510 1.22921 1.23392 Alpha virt. eigenvalues -- 1.24401 1.24586 1.25170 1.25379 1.26358 Alpha virt. eigenvalues -- 1.27538 1.27575 1.28247 1.28462 1.28926 Alpha virt. eigenvalues -- 1.29778 1.30149 1.31063 1.31326 1.31974 Alpha virt. eigenvalues -- 1.32419 1.33293 1.33592 1.34148 1.34927 Alpha virt. eigenvalues -- 1.35431 1.35572 1.35828 1.35977 1.36880 Alpha virt. eigenvalues -- 1.37554 1.38435 1.38807 1.39887 1.40640 Alpha virt. eigenvalues -- 1.41302 1.41563 1.42118 1.42544 1.43262 Alpha virt. eigenvalues -- 1.43798 1.44047 1.44382 1.45058 1.45191 Alpha virt. eigenvalues -- 1.45424 1.45673 1.46460 1.47507 1.47657 Alpha virt. eigenvalues -- 1.47678 1.48722 1.49436 1.50440 1.51525 Alpha virt. eigenvalues -- 1.51852 1.52454 1.52613 1.53190 1.53842 Alpha virt. eigenvalues -- 1.54330 1.54727 1.54923 1.55755 1.56749 Alpha virt. eigenvalues -- 1.56822 1.58287 1.58389 1.59603 1.60629 Alpha virt. eigenvalues -- 1.61576 1.61843 1.62592 1.63486 1.64376 Alpha virt. eigenvalues -- 1.65193 1.65908 1.66632 1.67629 1.67981 Alpha virt. eigenvalues -- 1.69029 1.69703 1.70501 1.70790 1.71887 Alpha virt. eigenvalues -- 1.72390 1.72837 1.74022 1.74582 1.75122 Alpha virt. eigenvalues -- 1.76157 1.76941 1.77463 1.78352 1.78913 Alpha virt. eigenvalues -- 1.79565 1.80401 1.80738 1.81456 1.82729 Alpha virt. eigenvalues -- 1.83222 1.84695 1.85314 1.86315 1.88471 Alpha virt. eigenvalues -- 1.88841 1.88944 1.89511 1.90030 1.90654 Alpha virt. eigenvalues -- 1.91529 1.92639 1.93596 1.95012 1.96332 Alpha virt. eigenvalues -- 1.96785 1.97910 1.99442 2.00003 2.00797 Alpha virt. eigenvalues -- 2.01131 2.02097 2.03243 2.03704 2.05208 Alpha virt. eigenvalues -- 2.05564 2.05768 2.06240 2.07051 2.08543 Alpha virt. eigenvalues -- 2.08934 2.09551 2.10292 2.10964 2.11590 Alpha virt. eigenvalues -- 2.12468 2.14373 2.15282 2.15970 2.16566 Alpha virt. eigenvalues -- 2.17361 2.17856 2.19313 2.19877 2.20911 Alpha virt. eigenvalues -- 2.22337 2.24144 2.25728 2.26312 2.28269 Alpha virt. eigenvalues -- 2.28510 2.29292 2.30576 2.31419 2.31685 Alpha virt. eigenvalues -- 2.32141 2.35236 2.35735 2.36990 2.37508 Alpha virt. eigenvalues -- 2.39465 2.40098 2.40936 2.42115 2.43359 Alpha virt. eigenvalues -- 2.43932 2.44469 2.46455 2.46619 2.47312 Alpha virt. eigenvalues -- 2.48573 2.49967 2.51635 2.52217 2.54108 Alpha virt. eigenvalues -- 2.54400 2.55388 2.55581 2.56651 2.57309 Alpha virt. eigenvalues -- 2.58352 2.58722 2.60734 2.61442 2.62917 Alpha virt. eigenvalues -- 2.64576 2.65114 2.66669 2.67331 2.69249 Alpha virt. eigenvalues -- 2.69607 2.71574 2.72670 2.75455 2.76221 Alpha virt. eigenvalues -- 2.77820 2.78223 2.79822 2.81813 2.83948 Alpha virt. eigenvalues -- 2.84443 2.85926 2.87602 2.88894 2.89392 Alpha virt. eigenvalues -- 2.89490 2.89890 2.91041 2.91270 2.91927 Alpha virt. eigenvalues -- 2.92908 2.93534 2.93983 2.94459 2.95949 Alpha virt. eigenvalues -- 2.96020 2.96894 2.97056 2.98190 2.99565 Alpha virt. eigenvalues -- 3.00987 3.02124 3.03843 3.04438 3.05557 Alpha virt. eigenvalues -- 3.06263 3.07562 3.07965 3.09079 3.10189 Alpha virt. eigenvalues -- 3.10866 3.11809 3.13234 3.13509 3.14624 Alpha virt. eigenvalues -- 3.14923 3.15337 3.16052 3.18188 3.18347 Alpha virt. eigenvalues -- 3.19176 3.19533 3.21615 3.22402 3.22811 Alpha virt. eigenvalues -- 3.23497 3.24767 3.25289 3.26175 3.26570 Alpha virt. eigenvalues -- 3.27543 3.28068 3.29013 3.30183 3.30614 Alpha virt. eigenvalues -- 3.31397 3.32208 3.32886 3.33641 3.34309 Alpha virt. eigenvalues -- 3.34601 3.35833 3.36229 3.37355 3.38037 Alpha virt. eigenvalues -- 3.38672 3.39219 3.40026 3.40369 3.40400 Alpha virt. eigenvalues -- 3.40866 3.41234 3.42244 3.42501 3.43400 Alpha virt. eigenvalues -- 3.43977 3.44505 3.45117 3.45624 3.46622 Alpha virt. eigenvalues -- 3.46879 3.47451 3.47965 3.48571 3.49143 Alpha virt. eigenvalues -- 3.50145 3.50979 3.51163 3.51590 3.52212 Alpha virt. eigenvalues -- 3.53210 3.53910 3.54416 3.56146 3.56420 Alpha virt. eigenvalues -- 3.56959 3.57161 3.57497 3.57922 3.58117 Alpha virt. eigenvalues -- 3.58469 3.58983 3.59661 3.60177 3.61179 Alpha virt. eigenvalues -- 3.61352 3.61680 3.62188 3.62935 3.63071 Alpha virt. eigenvalues -- 3.63573 3.64410 3.65222 3.65651 3.66370 Alpha virt. eigenvalues -- 3.67407 3.67844 3.68240 3.68786 3.69042 Alpha virt. eigenvalues -- 3.69686 3.70414 3.71484 3.72004 3.72168 Alpha virt. eigenvalues -- 3.72940 3.74441 3.74993 3.75099 3.75777 Alpha virt. eigenvalues -- 3.76365 3.77681 3.77906 3.79443 3.80319 Alpha virt. eigenvalues -- 3.80628 3.81591 3.82606 3.83624 3.83963 Alpha virt. eigenvalues -- 3.84286 3.85481 3.86232 3.86861 3.87756 Alpha virt. eigenvalues -- 3.89047 3.89906 3.90888 3.91080 3.91930 Alpha virt. eigenvalues -- 3.92823 3.94339 3.95217 3.96658 3.98518 Alpha virt. eigenvalues -- 3.99827 4.00252 4.02062 4.02454 4.03128 Alpha virt. eigenvalues -- 4.03750 4.05131 4.05377 4.06490 4.07317 Alpha virt. eigenvalues -- 4.07626 4.08387 4.09035 4.10631 4.11214 Alpha virt. eigenvalues -- 4.12696 4.12800 4.14424 4.15331 4.16861 Alpha virt. eigenvalues -- 4.17392 4.18881 4.19831 4.21439 4.22415 Alpha virt. eigenvalues -- 4.23252 4.25186 4.28109 4.31959 4.32286 Alpha virt. eigenvalues -- 4.35114 4.38791 4.39404 4.42693 4.49931 Alpha virt. eigenvalues -- 4.51374 4.51620 4.54405 4.56118 4.58416 Alpha virt. eigenvalues -- 4.65997 4.67096 4.68445 4.75112 4.78533 Alpha virt. eigenvalues -- 4.80198 4.81342 4.81532 4.85081 4.87018 Alpha virt. eigenvalues -- 4.88507 4.94650 4.98143 5.01662 5.02804 Alpha virt. eigenvalues -- 5.04363 5.06590 5.08062 5.09772 5.10473 Alpha virt. eigenvalues -- 5.10556 5.13666 5.15185 5.15900 5.17453 Alpha virt. eigenvalues -- 5.20248 5.21409 5.25808 5.27689 5.28758 Alpha virt. eigenvalues -- 5.32548 5.34551 5.37482 5.40148 5.45984 Alpha virt. eigenvalues -- 5.52239 5.53616 5.60030 5.63480 5.70817 Alpha virt. eigenvalues -- 5.73808 5.79345 5.94784 5.98425 6.40075 Alpha virt. eigenvalues -- 6.50212 6.55239 6.67559 6.81549 6.88179 Alpha virt. eigenvalues -- 6.99085 7.11568 7.16692 7.27761 7.49643 Alpha virt. eigenvalues -- 8.19215 8.21873 8.23251 8.23464 8.26257 Alpha virt. eigenvalues -- 8.26550 8.31376 8.31669 8.33208 8.34285 Alpha virt. eigenvalues -- 8.36159 8.37712 8.38420 8.39835 8.40748 Alpha virt. eigenvalues -- 8.43184 8.45339 8.46399 8.46719 8.47681 Alpha virt. eigenvalues -- 8.48224 8.48942 8.51234 8.51637 8.52356 Alpha virt. eigenvalues -- 8.53356 8.53565 8.54612 8.56789 8.57979 Alpha virt. eigenvalues -- 8.62051 8.62098 8.63218 8.65888 8.66343 Alpha virt. eigenvalues -- 8.66439 8.67056 8.69798 8.71451 8.71810 Alpha virt. eigenvalues -- 8.73145 8.74265 8.74632 8.77030 8.78907 Alpha virt. eigenvalues -- 8.80902 8.81354 8.83653 8.86510 8.87110 Alpha virt. eigenvalues -- 8.88970 8.93868 9.09035 9.16405 9.19794 Alpha virt. eigenvalues -- 9.23451 9.26151 9.29041 9.51393 9.59013 Alpha virt. eigenvalues -- 9.76692 9.81071 17.41823 17.82429 17.93426 Alpha virt. eigenvalues -- 23.76222 23.79398 23.92858 23.97922 24.04745 Alpha virt. eigenvalues -- 24.06810 24.08678 24.08858 24.09875 24.12306 Alpha virt. eigenvalues -- 24.13292 24.14167 24.15080 24.16943 24.20394 Alpha virt. eigenvalues -- 24.22943 24.23232 24.25818 24.26893 24.31000 Alpha virt. eigenvalues -- 24.31381 24.35149 35.67626 35.69621 35.81404 Alpha virt. eigenvalues -- 35.82514 35.94211 50.25757 66.95751 67.01296 Alpha virt. eigenvalues -- 189.56722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.752003 -0.003894 0.000018 -0.000618 -0.022119 -0.019868 2 F -0.003894 9.299643 0.000216 -0.001155 -0.037764 -0.006969 3 F 0.000018 0.000216 9.364688 0.002716 0.000828 0.000150 4 O -0.000618 -0.001155 0.002716 8.292202 0.031905 -0.001395 5 N -0.022119 -0.037764 0.000828 0.031905 6.844272 -0.211783 6 N -0.019868 -0.006969 0.000150 -0.001395 -0.211783 7.658692 7 N 0.000556 0.002218 0.000405 -0.001529 0.002947 -0.009139 8 N -0.271283 0.000615 -0.000023 0.011590 0.009260 0.003128 9 N 0.000045 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001534 0.000960 -0.000697 0.005341 -0.038897 0.331686 11 C -0.000445 -0.035974 -0.004826 -0.009022 0.286787 -0.151872 12 C 0.519950 0.114998 0.001525 -0.161447 -0.610943 -0.743340 13 C -0.290385 -0.121774 -0.026203 0.264673 -0.230461 0.086999 14 C 0.378083 -0.047087 0.007949 -0.105345 -0.027166 -0.171931 15 C -0.219565 -0.002213 -0.005223 0.085296 0.008581 0.000565 16 C -1.247465 0.025221 0.000473 0.014764 -0.033913 -0.076635 17 C -2.787906 -0.003316 -0.000005 -0.018473 0.020185 0.016982 18 C 2.393983 0.007933 0.000030 -0.030947 -0.007883 -0.045408 19 C -0.013913 -0.000000 -0.000000 0.000081 -0.000019 0.000190 20 C 0.312272 0.000011 -0.000001 0.004821 0.001773 -0.001432 21 C -0.261642 -0.000018 0.000000 0.000946 0.000327 0.001430 22 C -0.010721 -0.000002 -0.000000 0.001642 -0.000507 0.000093 23 C -0.041420 -0.000002 -0.000000 -0.000154 0.000031 0.000851 24 C -0.053559 -0.000006 0.000001 -0.007875 -0.000974 0.005579 25 C 0.298635 0.000044 -0.000002 0.012851 -0.002555 -0.002293 26 C -0.188717 -0.030763 -0.060308 -0.099827 -0.075379 0.495347 27 C 0.006627 -0.000421 -0.117866 -0.036259 0.169188 0.150896 28 C 0.030429 -0.010881 0.303229 0.045400 0.007714 -0.094613 29 C -0.013918 0.075664 -0.156637 0.041038 0.029431 0.070099 30 C -0.020423 -0.016280 0.033322 0.010995 0.136632 -0.019662 31 C -0.153537 0.112331 0.016195 -0.004337 0.211488 0.087639 32 H -0.000082 0.000021 -0.000192 -0.000788 0.026909 -0.050800 33 H 0.001089 0.019139 -0.000320 -0.001523 -0.075762 -0.003266 34 H 0.012850 -0.000541 0.000920 0.091373 -0.047607 0.072825 35 H -0.121169 0.025825 0.000470 -0.010702 -0.023578 -0.015337 36 H -0.200674 -0.000067 -0.000000 -0.000528 -0.000575 0.000121 37 H 0.014567 0.000004 0.000000 0.000106 0.000135 -0.000029 38 H 0.000427 -0.000000 0.000000 0.000010 -0.000004 0.000004 39 H 0.000650 0.000000 0.000000 -0.000012 0.000026 0.000014 40 H 0.000416 0.000060 -0.000024 0.003439 0.001649 -0.004054 41 H -0.003676 -0.001781 -0.023300 -0.019218 -0.007258 -0.002397 42 H -0.000088 -0.001306 -0.017369 -0.000366 -0.001061 0.000557 43 H 0.001108 -0.024146 -0.001593 -0.000242 0.000038 -0.001753 44 H -0.055052 -0.039336 -0.000074 0.015901 0.103367 0.043969 45 H -0.048128 0.001353 0.000073 -0.000118 -0.067886 0.037956 46 H 0.005126 -0.001560 0.001091 -0.010818 0.000058 0.001229 47 H -0.001640 -0.000847 -0.000288 0.000932 -0.001255 -0.000597 48 H -0.000915 0.001114 -0.003168 0.009831 0.003382 0.000404 7 8 9 10 11 12 1 S 0.000556 -0.271283 0.000045 -0.001534 -0.000445 0.519950 2 F 0.002218 0.000615 0.000000 0.000960 -0.035974 0.114998 3 F 0.000405 -0.000023 0.000000 -0.000697 -0.004826 0.001525 4 O -0.001529 0.011590 -0.000000 0.005341 -0.009022 -0.161447 5 N 0.002947 0.009260 0.000000 -0.038897 0.286787 -0.610943 6 N -0.009139 0.003128 -0.000000 0.331686 -0.151872 -0.743340 7 N 6.898151 -0.000241 0.000000 0.270631 0.207701 0.071309 8 N -0.000241 7.025145 0.000013 0.001082 0.008805 0.059716 9 N 0.000000 0.000013 6.981553 -0.000000 -0.000000 -0.000002 10 C 0.270631 0.001082 -0.000000 5.035968 -0.193196 -0.108254 11 C 0.207701 0.008805 -0.000000 -0.193196 6.059562 -0.983262 12 C 0.071309 0.059716 -0.000002 -0.108254 -0.983262 14.986132 13 C 0.021817 0.082502 -0.000007 -0.034755 0.100430 -2.094375 14 C 0.002925 -0.368609 0.000019 -0.007672 -0.073065 1.219290 15 C -0.000405 0.145842 -0.000001 0.002059 0.002145 -0.233487 16 C 0.003566 0.412933 -0.000109 -0.007954 -0.034966 0.496319 17 C -0.000531 0.077447 0.000060 0.003674 -0.000794 -0.338388 18 C 0.000387 -0.143353 -0.003032 -0.004613 0.011058 0.252320 19 C -0.000001 -0.000904 -0.179807 0.000030 -0.000012 -0.000460 20 C -0.000048 -0.223028 0.026536 -0.001127 0.001171 -0.015614 21 C -0.000018 -0.104271 0.001808 0.000182 0.000199 -0.042735 22 C 0.000001 -0.038270 -0.048303 -0.000040 -0.000128 0.001024 23 C -0.000001 0.016175 0.557251 0.000082 -0.000072 -0.002063 24 C 0.000013 0.069065 -0.024799 0.000918 -0.000362 -0.022640 25 C 0.000064 0.124235 0.000591 0.000340 -0.000723 0.082791 26 C 0.012593 0.070242 -0.000003 0.037001 0.116572 -2.273889 27 C -0.018660 0.012122 0.000000 0.025363 0.090411 -1.723649 28 C 0.010722 -0.001362 0.000000 -0.024542 -0.090103 0.803328 29 C -0.001508 0.002840 -0.000000 0.017605 0.080023 -0.571538 30 C -0.028935 -0.009444 0.000000 0.005068 0.087529 -0.761748 31 C -0.004013 0.000337 -0.000000 0.008427 -0.013742 -1.557948 32 H -0.024270 -0.000213 0.000000 0.406776 -0.030242 0.023204 33 H 0.000832 -0.000367 -0.000000 -0.012085 0.353560 0.116158 34 H 0.000668 -0.009829 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0.001353 -0.001560 -0.000847 0.001114 3 F -0.001593 -0.000074 0.000073 0.001091 -0.000288 -0.003168 4 O -0.000242 0.015901 -0.000118 -0.010818 0.000932 0.009831 5 N 0.000038 0.103367 -0.067886 0.000058 -0.001255 0.003382 6 N -0.001753 0.043969 0.037956 0.001229 -0.000597 0.000404 7 N -0.000240 -0.011684 0.006470 -0.000073 0.000028 0.000005 8 N -0.000133 0.022779 -0.021114 -0.017313 0.008936 0.005178 9 N 0.000000 -0.000000 -0.000004 0.000000 0.000000 -0.000000 10 C 0.000175 0.000503 -0.010557 -0.000546 0.000070 -0.000023 11 C -0.000209 0.035249 0.011343 0.002821 -0.000824 -0.001946 12 C 0.008808 -0.182611 0.175565 -0.024689 -0.001614 -0.013961 13 C 0.010582 -0.075812 0.195519 -0.009633 -0.017178 -0.002335 14 C -0.002369 -0.007847 -0.046995 0.032986 -0.100657 -0.137705 15 C 0.001971 0.063331 -0.068563 0.314060 0.565805 0.511282 16 C -0.003088 0.008754 0.017337 0.002536 -0.009598 -0.055858 17 C -0.000174 0.050959 0.015588 -0.017939 0.011870 -0.005762 18 C -0.000374 -0.052882 -0.036249 0.010049 -0.046058 -0.010452 19 C -0.000000 0.000173 0.000308 0.000061 -0.000010 0.000008 20 C -0.000021 -0.004601 0.007891 -0.002427 -0.002532 0.001950 21 C -0.000014 -0.000380 -0.003527 0.002427 -0.001884 -0.000241 22 C -0.000000 -0.000849 -0.001517 0.000612 -0.000038 0.000075 23 C -0.000000 0.000326 0.004701 0.000763 -0.000263 0.000015 24 C 0.000001 0.003143 0.002671 -0.001002 0.001215 -0.000631 25 C 0.000008 -0.000067 -0.008199 0.007216 0.000583 -0.000594 26 C 0.009665 0.036613 0.075386 0.009611 0.021573 0.024668 27 C -0.000605 0.040752 0.017919 0.032067 -0.016185 0.032631 28 C 0.006466 -0.026575 -0.011234 0.016910 -0.012033 -0.038458 29 C -0.101252 0.015926 0.005650 -0.000307 0.000865 0.012659 30 C 0.334356 0.076328 -0.031234 -0.006220 0.003429 0.022918 31 C 0.039849 0.169106 -0.024844 -0.016333 0.015728 0.054283 32 H -0.000006 0.002050 -0.003655 0.000001 0.000005 -0.000062 33 H -0.003477 -0.046149 0.019510 0.000054 -0.000126 -0.000958 34 H -0.000130 -0.004103 0.019301 0.015126 -0.001860 -0.000102 35 H -0.006405 -0.046722 0.010632 0.005059 -0.029053 -0.032728 36 H -0.000005 0.000921 -0.001253 -0.000916 0.000872 -0.000283 37 H 0.000000 0.000403 -0.001197 0.000400 -0.000265 0.000010 38 H -0.000000 -0.000023 -0.000062 -0.000038 0.000029 -0.000001 39 H 0.000000 0.000026 -0.000485 0.000202 -0.000032 -0.000016 40 H 0.000001 0.000378 -0.001721 -0.006617 0.001664 0.000560 41 H 0.001420 0.001717 -0.002617 -0.004305 0.001279 0.001092 42 H 0.003844 0.000223 -0.000009 -0.000086 0.000078 -0.000151 43 H 0.639540 -0.000186 0.000061 0.000239 0.000130 -0.000429 44 H -0.000186 0.790736 -0.120729 -0.000707 0.000899 0.003815 45 H 0.000061 -0.120729 0.720553 0.001617 -0.002203 -0.000939 46 H 0.000239 -0.000707 0.001617 0.607115 -0.021407 -0.042923 47 H 0.000130 0.000899 -0.002203 -0.021407 0.548109 0.002105 48 H -0.000429 0.003815 -0.000939 -0.042923 0.002105 0.584571 Mulliken charges: 1 1 S -0.674480 2 F -0.299266 3 F -0.316182 4 O -0.425157 5 N 0.628439 6 N -0.432835 7 N -0.414765 8 N 0.015242 9 N -0.303574 10 C 0.284409 11 C 0.210543 12 C -0.620948 13 C -0.346236 14 C -0.184911 15 C -0.519122 16 C 1.108462 17 C 0.571877 18 C -0.326972 19 C -0.678327 20 C 0.727737 21 C -0.185524 22 C -0.347268 23 C 0.959553 24 C -0.459051 25 C -0.006282 26 C 0.370464 27 C -0.135741 28 C -0.121739 29 C 0.086078 30 C -0.214063 31 C 0.276378 32 H 0.022657 33 H 0.015254 34 H 0.412549 35 H 0.143081 36 H 0.046028 37 H 0.043558 38 H 0.086621 39 H 0.097903 40 H 0.003487 41 H 0.082773 42 H 0.098334 43 H 0.088590 44 H 0.188041 45 H 0.167634 46 H 0.116422 47 H 0.082243 48 H 0.078083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.674480 2 F -0.299266 3 F -0.316182 4 O -0.012608 5 N 0.628439 6 N -0.432835 7 N -0.414765 8 N 0.015242 9 N -0.303574 10 C 0.307066 11 C 0.225798 12 C -0.265272 13 C -0.346236 14 C -0.041830 15 C -0.242373 16 C 1.108462 17 C 0.617905 18 C -0.326972 19 C -0.678327 20 C 0.727737 21 C -0.141966 22 C -0.260647 23 C 0.959553 24 C -0.361148 25 C -0.002796 26 C 0.370464 27 C -0.052968 28 C -0.121739 29 C 0.184412 30 C -0.125473 31 C 0.276378 Electronic spatial extent (au): = 100080.4966 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1214 Y= 0.6939 Z= -2.1057 Tot= 11.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.7910 YY= -203.3471 ZZ= -227.6223 XY= -89.2009 XZ= -84.3765 YZ= 7.1782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1291 YY= 6.5731 ZZ= -17.7022 XY= -89.2009 XZ= -84.3765 YZ= 7.1782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.0249 YYY= -5317.4619 ZZZ= -3894.2871 XYY= -922.3777 XXY= -1641.0991 XXZ= -1194.6005 XZZ= -955.7947 YZZ= -1448.0530 YYZ= -1085.0946 XYZ= -515.6192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3693.5214 YYYY= -98609.4721 ZZZZ= -59303.3156 XXXY= -1934.6622 XXXZ= -2500.7975 YYYX= -10832.0478 YYYZ= -26239.3169 ZZZX= -11818.4833 ZZZY= -22894.0458 XXYY= -15643.1959 XXZZ= -10683.1761 YYZZ= -20727.2645 XXYZ= -8200.0020 YYXZ= -4530.8899 ZZXY= -5073.3811 N-N= 3.134279236610D+03 E-N=-1.048062897599D+04 KE= 1.792872910931D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\05-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1 \S,0,-2.901553,8.100722,6.703129\F,0,-1.707149,11.02597,3.033183\F,0,2 .316921,9.183275,-0.078956\O,0,1.179272,8.317557,4.484329\N,0,1.080558 ,11.284234,4.98351\N,0,2.361946,11.070326,5.345148\N,0,2.167741,13.017 925,4.215777\N,0,-0.478477,7.325596,6.511441\N,0,3.572279,4.011887,12. 032566\C,0,2.96979,12.137037,4.863605\C,0,0.986135,12.441979,4.309035\ C,0,0.046429,10.312781,5.238647\C,0,0.063906,9.13364,4.236214\C,0,-1.2 5596,8.316075,4.393504\C,0,-1.256746,7.085931,3.485367\C,0,-1.425135,7 .892699,5.822015\C,0,-2.169901,7.374485,8.070368\C,0,-0.876116,7.02829 4,7.795052\C,0,2.818151,4.523504,11.316114\C,0,0.069868,6.386678,8.713 198\C,0,-0.204436,6.282072,10.080703\C,0,0.690313,5.670422,10.93674\C, 0,1.888757,5.153169,10.434653\C,0,2.176247,5.255876,9.071116\C,0,1.271 749,5.867238,8.223104\C,0,0.189272,9.631604,2.808902\C,0,1.219476,9.17 8811,1.991259\C,0,1.313101,9.636217,0.689996\C,0,0.414745,10.538054,0. 1513\C,0,-0.614916,11.000253,0.959055\C,0,-0.705589,10.541,2.257553\H, 0,4.028904,12.287478,4.99118\H,0,0.050753,12.814637,3.926011\H,0,1.005 183,7.864204,5.326185\H,0,-2.084649,8.969937,4.122698\H,0,-2.727069,7. 230766,8.979692\H,0,-1.118445,6.693165,10.485087\H,0,0.472217,5.595967 ,11.992051\H,0,3.102172,4.855619,8.68451\H,0,1.487673,5.941744,7.16785 6\H,0,1.940038,8.476322,2.378083\H,0,0.5239,10.870648,-0.869997\H,0,-1 .342566,11.711113,0.596716\H,0,-0.908185,10.830496,5.204892\H,0,0.1962 73,9.918748,6.241036\H,0,-0.403611,6.452336,3.719998\H,0,-2.170062,6.5 10791,3.625982\H,0,-1.192561,7.383733,2.440351\\Version=ES64L-G16RevA. 03\HF=-1797.9708026\RMSD=3.560e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 1 days 17 hours 48 minutes 36.0 seconds. Elapsed time: 0 days 10 hours 28 minutes 7.5 seconds. File lengths (MBytes): RWF= 5034 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 5 22:27:31 2024.