Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_diMethylformamide_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12690.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= 12692. 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=n ,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=148/2; 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 -2.90259 8.10322 6.707 F -1.6979 11.03089 3.03331 F 2.32119 9.16958 -0.0742 O 1.17729 8.31529 4.49241 N 1.07963 11.28669 4.98075 N 2.36547 11.07033 5.32536 N 2.1585 13.02512 4.21185 N -0.48052 7.3263 6.51178 N 3.57708 4.01502 12.02856 C 2.96829 12.14012 4.84397 C 0.97718 12.44841 4.31562 C 0.04691 10.31381 5.24087 C 0.06348 9.13361 4.23953 C -1.25815 8.31928 4.3959 C -1.26254 7.08961 3.48711 C -1.42792 7.8954 5.82434 C -2.17053 7.37488 8.07231 C -0.87721 7.02784 7.79548 C 2.82074 4.52516 11.31305 C 0.0691 6.3853 8.71248 C -0.20939 6.27067 10.07858 C 0.68635 5.65977 10.93406 C 1.88981 5.1532 10.43254 C 2.18139 5.26487 9.07037 C 1.27572 5.87552 8.22321 C 0.19278 9.62964 2.81192 C 1.22135 9.17155 1.99504 C 1.31775 9.62788 0.69366 C 0.42414 10.53335 0.1534 C -0.60422 11.00035 0.96019 C -0.69788 10.54242 2.25905 H 4.02899 12.28946 4.96005 H 0.03738 12.82434 3.94696 H 0.99175 7.85399 5.32831 H -2.08514 8.97512 4.12533 H -2.72735 7.23226 8.98204 H -1.12761 6.67241 10.4825 H 0.46446 5.57784 11.98799 H 3.1107 4.87238 8.68396 H 1.49492 5.95675 7.16917 H 1.93766 8.46464 2.38174 H 0.53464 10.86478 -0.86814 H -1.32874 11.71359 0.59633 H -0.90756 10.83153 5.20948 H 0.19915 9.92106 6.24332 H -0.41214 6.45217 3.72168 H -2.17809 6.51817 3.62762 H -1.1977 7.38744 2.44214 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706995 2 9 0 -1.697901 11.030888 3.033312 3 9 0 2.321187 9.169576 -0.074195 4 8 0 1.177295 8.315294 4.492410 5 7 0 1.079631 11.286691 4.980749 6 7 0 2.365466 11.070328 5.325358 7 7 0 2.158501 13.025117 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577078 4.015023 12.028558 10 6 0 2.968285 12.140119 4.843966 11 6 0 0.977182 12.448411 4.315617 12 6 0 0.046912 10.313814 5.240873 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258145 8.319283 4.395900 15 6 0 -1.262542 7.089611 3.487108 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170525 7.374875 8.072311 18 6 0 -0.877209 7.027841 7.795479 19 6 0 2.820742 4.525157 11.313045 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209390 6.270674 10.078581 22 6 0 0.686350 5.659772 10.934055 23 6 0 1.889811 5.153196 10.432539 24 6 0 2.181385 5.264875 9.070369 25 6 0 1.275717 5.875520 8.223209 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221353 9.171551 1.995044 28 6 0 1.317746 9.627877 0.693662 29 6 0 0.424141 10.533351 0.153398 30 6 0 -0.604216 11.000354 0.960188 31 6 0 -0.697883 10.542419 2.259051 32 1 0 4.028991 12.289465 4.960050 33 1 0 0.037384 12.824339 3.946957 34 1 0 0.991751 7.853993 5.328311 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727350 7.232256 8.982044 37 1 0 -1.127613 6.672414 10.482502 38 1 0 0.464457 5.577837 11.987987 39 1 0 3.110704 4.872375 8.683962 40 1 0 1.494924 5.956753 7.169173 41 1 0 1.937661 8.464636 2.381736 42 1 0 0.534642 10.864781 -0.868137 43 1 0 -1.328738 11.713587 0.596328 44 1 0 -0.907557 10.831531 5.209477 45 1 0 0.199152 9.921061 6.243318 46 1 0 -0.412140 6.452173 3.721680 47 1 0 -2.178086 6.518171 3.627622 48 1 0 -1.197704 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382611 3.401857 5.619261 3.012841 0.000000 6 N 6.202021 4.665403 5.724508 3.113802 1.348681 7 N 7.487689 4.498637 5.767306 4.819120 2.185703 8 N 2.551100 5.225483 7.390686 2.793617 4.523583 9 N 9.328367 12.568302 13.214511 9.002489 10.430053 10 C 7.364415 5.126612 5.781969 4.237986 2.077032 11 C 6.296985 3.287818 5.641592 4.141734 1.342568 12 C 3.966838 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822663 15 C 3.752975 3.991132 5.463721 2.909594 5.033112 16 C 1.731159 4.206426 7.104369 2.955925 4.301198 17 C 1.711866 6.243502 9.474280 4.990789 5.951771 18 C 2.538384 6.275042 8.760624 4.097412 5.467150 19 C 8.171580 11.458475 12.308104 7.974153 9.425910 20 C 3.975439 7.546969 9.488404 4.770953 6.242648 21 C 4.688190 8.631982 10.857546 6.108083 7.267042 22 C 6.059615 9.846587 11.669318 6.984813 8.201143 23 C 6.749029 10.107794 11.256503 6.766955 8.246100 24 C 6.283988 9.205532 9.944309 5.592044 7.362141 25 C 4.971898 7.896534 8.988366 4.458817 6.311321 26 C 5.204123 2.363726 3.615441 2.349641 2.869867 27 C 6.352221 3.613472 2.343371 2.640446 3.661740 28 C 7.503065 4.066513 1.344075 4.021578 4.602986 29 C 7.740950 3.611718 2.347438 4.930927 4.929554 30 C 6.833865 2.344125 3.602732 4.781205 4.368322 31 C 5.531242 1.355772 4.055061 3.669369 3.334837 32 H 8.283917 6.172004 6.163921 4.913745 3.115238 33 H 6.208884 2.657523 5.894295 4.682777 2.125880 34 H 4.138690 4.753305 5.717100 0.972603 3.451368 35 H 2.844897 2.359798 6.090116 3.348670 4.011345 36 H 2.442361 7.132796 10.547815 6.047813 6.851417 37 H 4.410463 8.649390 11.383053 6.625169 7.512174 38 H 6.753030 10.705034 12.721803 8.011584 9.059296 39 H 7.106787 9.642604 9.787471 5.758548 7.680006 40 H 4.915183 7.283291 7.966889 3.581712 5.776669 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764896 4.498127 2.587626 5.970624 5.889354 43 H 7.269940 2.557587 4.499283 5.745263 5.020521 44 H 3.696810 2.323807 6.411246 3.345481 2.051439 45 H 3.624961 3.890330 6.706619 2.569228 2.057734 46 H 4.223788 4.805379 5.409623 2.567401 5.213751 47 H 3.538335 4.576942 6.401317 3.903344 5.931480 48 H 4.648441 3.724839 4.678732 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259190 0.000000 8 N 4.850254 6.688094 0.000000 9 N 9.807050 12.012291 7.606811 0.000000 10 C 1.318932 1.355930 6.152129 10.863065 0.000000 11 C 2.201368 1.318663 5.760557 11.720535 2.082952 12 C 2.440316 3.587320 3.289165 9.910071 3.468046 13 C 3.198287 4.419695 2.953876 9.960634 4.224019 14 C 4.643565 5.818266 2.463257 10.008172 5.715091 15 C 5.691020 6.889050 3.133080 10.287438 6.726707 16 C 4.971812 6.463477 1.301537 8.865643 6.189134 17 C 6.463539 8.097462 2.300813 7.744381 7.716031 18 C 5.740918 7.617432 1.376349 6.843735 7.045186 19 C 8.882507 11.095715 6.465056 1.159414 9.992917 20 C 6.220564 8.289059 2.455743 5.377780 7.515894 21 C 7.229086 9.254619 3.729607 4.819514 8.482287 22 C 7.971890 10.079862 4.867800 3.501349 9.181030 23 C 7.830836 10.036750 5.070824 2.586423 9.011789 24 C 6.911026 9.155715 4.228668 3.501567 8.108679 25 C 6.047406 8.245427 2.849237 4.820622 7.316370 26 C 3.621257 4.165706 4.409947 11.310339 4.258536 27 C 4.000667 4.543394 5.167415 11.524349 4.469958 28 C 4.962962 4.962432 6.510104 12.848680 5.124516 29 C 5.550338 5.068324 7.178617 13.908596 5.572773 30 C 5.280021 4.722876 6.658384 13.739974 5.398663 31 C 4.366352 4.258654 5.336320 12.503018 4.761850 32 H 2.094531 2.144697 6.883062 10.891943 1.077440 33 H 3.224362 2.147002 6.088919 12.467789 3.140535 34 H 3.497415 5.417409 1.961283 8.143397 4.744697 35 H 5.063385 5.866725 3.314893 10.914407 6.005895 36 H 7.351117 8.954527 3.340555 7.705689 8.582020 37 H 7.624919 9.511913 4.075901 5.620154 8.858062 38 H 8.841488 10.899547 5.825720 3.483166 10.018470 39 H 7.088739 9.347390 4.861796 3.484089 8.221068 40 H 5.505102 7.690766 2.492032 5.631989 6.768412 41 H 3.954435 4.918949 4.919414 10.749322 4.542459 42 H 6.461698 5.754147 8.247090 14.916445 6.338551 43 H 6.035284 5.191621 7.413518 14.629792 6.057125 44 H 3.283768 3.899718 3.763638 10.633748 4.107086 45 H 2.618469 4.195365 2.695700 8.930883 3.814512 46 H 5.622654 7.074747 2.924621 9.531935 6.711150 47 H 6.651940 7.841406 3.442839 10.486343 7.718220 48 H 5.879867 6.795545 4.132803 11.228144 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866816 3.896902 2.549982 1.529057 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054189 4.644505 4.772223 3.903888 4.682937 18 C 6.703043 4.263523 4.238385 3.656511 4.326009 19 C 10.730362 8.835947 8.881156 8.881419 9.192112 20 C 7.544426 5.242689 5.249811 4.912712 5.438184 21 C 8.531362 6.309999 6.508867 6.131032 6.725125 22 C 9.485459 7.381146 7.567837 7.321307 7.829409 23 C 9.563984 7.548619 7.585019 7.508312 7.869310 24 C 8.698331 6.686763 6.541378 6.558234 6.809045 25 C 7.652535 5.486597 5.287188 5.200070 5.508850 26 C 3.289660 2.527684 1.516853 2.516192 3.004263 27 C 4.022747 3.635861 2.525835 3.555050 3.567978 28 C 4.603255 4.771023 3.793506 4.696190 4.572092 29 C 4.614908 5.106163 4.334265 5.072574 5.081129 30 C 3.982034 4.384013 3.832055 4.406799 4.702407 31 C 3.266208 3.081922 2.546904 3.134063 3.707944 32 H 3.123155 4.454101 5.118970 6.635843 7.563621 33 H 1.077243 2.824366 3.702399 4.709084 5.898167 34 H 4.704725 2.636491 1.919518 2.479499 3.009343 35 H 4.634414 2.753578 2.157480 1.089608 2.153862 36 H 7.918799 5.584701 5.821966 4.936893 5.688614 37 H 8.707627 6.489528 6.815486 6.306817 7.009122 38 H 10.311786 8.253931 8.534802 8.253646 8.805279 39 H 9.001704 7.130985 6.869983 7.025346 7.144838 40 H 7.110025 4.979865 4.552390 4.566397 4.737572 41 H 4.531322 3.894747 2.722407 3.780365 3.654291 42 H 5.438293 6.153166 5.413616 6.115859 6.037378 43 H 4.437380 5.042180 4.676268 5.095393 5.453636 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846465 4.213117 46 H 6.183676 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163457 1.088351 48 H 5.818378 4.236235 2.805413 2.165453 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015034 2.496365 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446756 2.417185 23 C 6.305751 5.195466 4.257321 1.427010 2.791359 24 C 5.521180 4.938354 3.753451 2.446540 2.417686 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828118 7.187910 6.530276 10.534333 7.363075 28 C 6.071575 8.466907 7.874885 11.877207 8.739274 29 C 6.522922 8.911647 8.507850 12.898830 9.517894 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782035 6.560217 11.426416 7.714704 32 H 7.059226 8.501374 7.732732 10.104696 8.038699 33 H 5.474132 7.182622 7.017620 11.440400 8.010771 34 H 2.470337 4.214152 3.203507 7.088258 3.802758 35 H 2.117634 4.259899 4.326776 9.774103 5.691209 36 H 3.478414 1.076108 2.207429 6.598733 2.934298 37 H 4.825384 2.718481 2.721970 4.570560 2.155810 38 H 6.851475 5.050247 4.634620 2.667538 3.396651 39 H 6.157533 5.876053 4.619403 2.667717 3.397225 40 H 3.756320 4.032647 2.677033 4.580277 2.144398 41 H 4.847958 7.102634 6.268691 9.801408 6.920515 42 H 7.580115 9.971408 9.579858 13.921145 10.586347 43 H 6.474605 8.684662 8.601620 13.555063 9.809003 44 H 3.044617 4.662551 4.599607 9.535413 5.744028 45 H 2.631767 3.929841 3.455210 7.854339 4.314544 46 H 2.745160 4.782393 4.140474 8.473119 5.014396 47 H 2.699091 4.526506 4.395802 9.382223 5.560870 48 H 3.427878 5.713617 5.374971 10.150547 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404306 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053868 8.999571 7.885042 6.674444 27 C 8.706646 9.618978 9.369383 8.139042 7.046759 28 C 10.083633 11.000462 10.732928 9.484244 8.412849 29 C 10.820399 11.833980 11.694229 10.505100 9.356411 30 C 10.279633 11.387072 11.407667 10.316508 9.085678 31 C 8.923647 10.050474 10.126490 9.084972 7.825997 32 H 8.965996 9.529681 9.243947 8.345851 7.705025 33 H 8.978209 10.028545 10.214729 9.380383 8.252629 34 H 5.149243 6.027623 5.844139 4.703377 3.517872 35 H 6.802475 8.064207 8.377841 7.511495 6.139665 36 H 2.909838 4.235139 5.267314 5.289052 4.294311 37 H 1.080593 2.125983 3.378664 3.863257 3.393441 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400060 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079649 41 H 8.286418 9.087090 8.705363 7.418604 6.423745 42 H 11.894958 12.899879 12.734362 11.525824 10.396850 43 H 10.990512 12.148163 12.253523 11.212325 9.951659 44 H 6.707982 7.877717 8.206652 7.445516 6.197686 45 H 5.310506 6.356018 6.568138 5.796683 4.630914 46 H 6.362723 7.338456 7.212624 6.061726 4.842020 47 H 6.749214 7.894669 8.044740 7.085142 5.784564 48 H 7.780696 8.868325 8.852747 7.736730 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817439 2.425223 1.382135 0.000000 30 C 2.437823 2.783550 2.376692 1.387991 0.000000 31 C 1.390007 2.373277 2.711013 2.385958 1.380407 32 H 5.138640 5.137653 5.712877 6.259615 6.255183 33 H 3.393901 4.307506 4.737154 4.448516 3.558000 34 H 3.181743 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038914 36 H 7.234988 8.256591 9.528855 9.938517 9.113530 37 H 8.326251 9.154249 10.513607 11.135761 10.472797 38 H 10.034496 10.646435 12.028828 12.830286 12.335238 39 H 8.101030 8.172771 9.469656 10.584649 10.536102 40 H 5.845623 6.097653 7.445857 8.444698 8.270175 41 H 2.141702 1.078126 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400988 3.862812 3.370985 2.159104 1.079828 44 H 2.898892 4.197663 5.176229 5.237009 4.263446 45 H 3.443757 4.433339 5.668853 6.124757 5.451764 46 H 3.360043 3.611729 4.716619 5.485254 5.324348 47 H 3.995951 4.611065 5.522611 5.912993 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717596 0.000000 33 H 2.932031 4.152755 0.000000 34 H 4.416204 5.388307 5.246265 0.000000 35 H 2.804265 7.004588 4.399253 3.488745 0.000000 36 H 7.763669 9.348794 8.016686 5.250527 5.199778 37 H 9.098723 9.414845 9.050787 5.696799 6.828833 38 H 10.984093 10.351027 10.832929 7.057635 8.936630 39 H 9.377325 8.350090 9.752858 4.963910 8.038061 40 H 7.067251 7.169725 7.724690 2.690999 5.585013 41 H 3.358322 5.064650 5.006793 3.154352 4.414026 42 H 3.376735 6.943195 5.222285 6.904329 5.947165 43 H 2.129380 6.933900 3.785073 6.532442 4.530475 44 H 2.971963 5.153377 2.541290 3.533727 2.451194 45 H 4.130998 4.682284 3.705194 2.395458 3.255561 46 H 4.353280 7.438493 6.391973 2.552895 3.054031 47 H 4.500951 8.579686 6.691639 3.837269 2.508572 48 H 3.199571 7.595269 5.774932 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304028 4.943503 4.291489 0.000000 40 H 4.768753 4.285793 4.942308 2.466010 0.000000 41 H 8.175889 8.844794 10.138244 7.348362 5.422642 42 H 10.993721 12.213764 13.900958 11.566660 9.466215 43 H 9.610342 11.099113 13.062652 11.485672 9.182401 44 H 5.522562 6.719484 8.685155 7.983108 5.777178 45 H 4.826459 5.503153 7.206608 6.318474 4.272232 46 H 5.800013 6.802141 8.358512 6.287323 3.970836 47 H 5.429682 6.936618 8.818331 7.499768 5.133106 48 H 6.718207 8.072402 9.857014 7.990514 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478326 7.181640 6.118504 1.767085 0.000000 46 H 3.371501 6.436919 6.187928 4.651640 4.331919 47 H 4.720205 6.816433 6.074741 4.766716 4.906403 48 H 3.315798 5.104003 4.705289 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769680 0.000000 48 H 1.768916 1.766961 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): 0.2389088 0.0704138 0.0657438 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 3134.6496364602 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 = 3134.6097843632 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.87D-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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.02201 SCF Done: E(RPW6B95D3) = -1797.97501315 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12126056D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. 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 3 New state 3 was old state 2 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 13 New state 9 was old state 14 New state 10 was old state 19 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 9 New state 8 was old state 6 New state 9 was old state 8 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 136 NMult 120 NNew 16 Iteration 7 Dimension 148 NMult 136 NNew 12 Iteration 8 Dimension 150 NMult 148 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 -1.7876 1.2294 -1.6179 7.3244 0.7495 2 -0.1556 -0.2232 0.7074 0.5744 0.0653 3 -0.2211 0.2966 -0.4880 0.3750 0.0451 4 -0.0074 -0.3981 0.6324 0.5585 0.0675 5 -0.3043 0.4618 -0.8182 0.9752 0.1233 6 -0.1590 0.0504 0.0101 0.0279 0.0035 7 -0.3666 0.1558 0.0798 0.1650 0.0218 8 -0.3516 0.0370 0.1914 0.1616 0.0215 9 0.6691 -0.4368 0.0925 0.6470 0.0864 10 0.0723 0.1236 -0.6191 0.4038 0.0544 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2773 -0.1906 0.2508 0.1761 0.7650 2 0.0276 0.0386 -0.1221 0.0172 0.0671 3 0.0401 -0.0540 0.0893 0.0125 0.0463 4 0.0028 0.0732 -0.1172 0.0191 0.0702 5 0.0584 -0.0890 0.1581 0.0363 0.1277 6 0.0302 -0.0091 -0.0029 0.0010 0.0035 7 0.0733 -0.0317 -0.0161 0.0066 0.0223 8 0.0704 -0.0085 -0.0388 0.0065 0.0218 9 -0.1357 0.0878 -0.0188 0.0265 0.0882 10 -0.0156 -0.0274 0.1259 0.0168 0.0556 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.1239 4.5153 -3.2787 2 -2.3538 -0.2889 -0.5750 3 1.9556 0.8384 -0.4556 4 -2.9277 -0.9651 -0.3712 5 3.2352 0.7519 -0.8708 6 0.2499 1.0431 -0.1459 7 0.6328 1.2923 -0.5048 8 -0.4344 1.0954 -1.0655 9 -1.9801 -2.9724 1.4446 10 1.7803 -0.2133 0.1957 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0048 -4.6558 8.2641 3.1128 5.0035 -0.1571 2 -0.2742 1.1761 -3.0092 0.5383 0.3074 -1.2472 3 0.2041 -1.4601 2.2371 0.3259 0.7916 0.4914 4 -0.7792 2.1625 -1.6143 0.5149 -0.1473 -1.0755 5 0.1792 -2.6923 3.0747 0.7554 0.8659 1.6333 6 0.1324 0.2123 1.5946 -0.0374 0.9864 -1.2557 7 0.2696 -0.7062 -0.5034 0.8740 1.2239 -0.8304 8 0.1711 -0.0847 -0.8165 0.8405 0.8748 -0.8516 9 -0.3886 2.1230 -0.1700 -1.3450 -2.4523 1.0753 10 0.0746 -0.7083 3.6336 -0.3713 0.0190 1.1928 <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 1 118.4358 119.2976 -165.5505 24.0610 89.74 2 -38.4658 75.9777 -61.7684 -8.0855 91.05 3 -27.6763 55.4773 -57.6120 -9.9370 91.79 4 -149.5104 180.9721 -168.6712 -45.7365 94.70 5 -15.1298 51.0683 -93.8654 -19.3090 91.36 6 0.0177 -56.0369 50.4107 -1.8695 92.52 7 -14.5157 13.8789 49.0289 16.1307 83.74 8 12.1415 -29.3855 22.2905 1.6822 89.36 9 -83.9521 124.1262 -108.8519 -22.8926 91.78 10 -27.5343 43.5964 -6.7419 3.1068 89.35 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 7741.3618 -3925.4447 -3751.1500 21.5890 2 -259.0435 -45.5984 287.6257 -5.6721 3 305.8268 -175.8252 -157.2324 -9.0769 4 -15.3581 -271.7122 166.0245 -40.3486 5 696.1438 -245.5539 -503.8409 -17.7503 6 28.1023 -37.1784 1.0387 -2.6791 7 164.0310 -142.3952 28.4686 16.7015 8 -108.0124 -28.6696 144.2378 2.5186 9 936.8602 -918.1832 -94.4494 -25.2575 10 -90.9847 18.6408 85.6879 4.4480 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4958 -0.2343 -0.4058 1.1358 0.7572 2 -0.0043 -0.0086 -0.0864 0.0993 0.0662 3 -0.0089 -0.0160 -0.0436 0.0685 0.0457 4 -0.0000 -0.0291 -0.0741 0.1033 0.0689 5 -0.0178 -0.0411 -0.1293 0.1882 0.1255 6 -0.0048 -0.0005 -0.0000 0.0053 0.0035 7 -0.0269 -0.0049 -0.0013 0.0331 0.0221 8 -0.0248 -0.0003 -0.0074 0.0325 0.0217 9 -0.0908 -0.0384 -0.0017 0.1309 0.0873 10 -0.0011 -0.0034 -0.0779 0.0825 0.0550 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1769 eV 296.83 nm f=0.7495 =0.000 113 -> 114 0.69922 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.82151471 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 4.6410 eV 267.15 nm f=0.0653 =0.000 109 -> 114 0.38387 113 -> 115 0.52510 113 -> 116 -0.16323 113 -> 117 -0.17288 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9067 eV 252.68 nm f=0.0451 =0.000 112 -> 114 0.68202 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9357 eV 251.20 nm f=0.0675 =0.000 109 -> 114 -0.39196 112 -> 114 0.10346 113 -> 115 0.42582 113 -> 117 0.32792 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1587 eV 240.34 nm f=0.1233 =0.000 110 -> 118 0.15239 111 -> 114 0.47925 112 -> 114 -0.11869 112 -> 115 0.22165 112 -> 116 0.35492 113 -> 116 -0.10686 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1681 eV 239.90 nm f=0.0035 =0.000 110 -> 118 -0.16864 111 -> 114 0.46921 112 -> 115 -0.21047 112 -> 116 -0.38328 113 -> 116 0.12046 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3900 eV 230.02 nm f=0.0218 =0.000 103 -> 114 -0.11313 106 -> 114 0.27585 106 -> 115 0.11754 107 -> 114 0.46127 107 -> 115 0.18967 109 -> 114 0.16543 110 -> 114 0.11255 113 -> 117 0.15522 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4291 eV 228.37 nm f=0.0215 =0.000 112 -> 116 0.10580 113 -> 116 0.59371 113 -> 119 -0.10230 113 -> 120 0.20271 113 -> 122 0.10865 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4494 eV 227.52 nm f=0.0864 =0.000 106 -> 114 0.15193 108 -> 114 -0.22425 109 -> 114 -0.21588 110 -> 114 0.42402 111 -> 114 0.11243 113 -> 117 -0.32812 113 -> 120 0.12594 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4998 eV 225.43 nm f=0.0544 =0.000 107 -> 114 0.16027 108 -> 114 0.15625 109 -> 114 -0.10782 110 -> 114 -0.29214 113 -> 116 -0.21470 113 -> 119 -0.25615 113 -> 120 0.38370 113 -> 122 0.17034 113 -> 123 0.10837 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27787 -24.90059 -24.89304 -19.30163 -14.55763 Alpha occ. eigenvalues -- -14.49406 -14.48309 -14.47286 -14.46285 -10.39597 Alpha occ. eigenvalues -- -10.39275 -10.38908 -10.38142 -10.36660 -10.35376 Alpha occ. eigenvalues -- -10.35023 -10.34932 -10.34870 -10.34658 -10.34045 Alpha occ. eigenvalues -- -10.33626 -10.33244 -10.33148 -10.32611 -10.32571 Alpha occ. eigenvalues -- -10.32071 -10.31875 -10.31860 -10.31623 -10.31595 Alpha occ. eigenvalues -- -10.29029 -8.09152 -6.02718 -6.02377 -6.02142 Alpha occ. eigenvalues -- -1.28517 -1.27997 -1.12553 -1.08273 -1.02013 Alpha occ. eigenvalues -- -0.95418 -0.94724 -0.91799 -0.91701 -0.88514 Alpha occ. eigenvalues -- -0.86184 -0.84504 -0.83568 -0.81219 -0.80050 Alpha occ. eigenvalues -- -0.79381 -0.77609 -0.76380 -0.70770 -0.69279 Alpha occ. eigenvalues -- -0.67674 -0.66956 -0.66118 -0.65948 -0.63971 Alpha occ. eigenvalues -- -0.62855 -0.62102 -0.59334 -0.59121 -0.57886 Alpha occ. eigenvalues -- -0.57316 -0.56739 -0.55456 -0.54927 -0.53086 Alpha occ. eigenvalues -- -0.52094 -0.51665 -0.50850 -0.50651 -0.50010 Alpha occ. eigenvalues -- -0.49065 -0.48645 -0.47952 -0.47736 -0.47029 Alpha occ. eigenvalues -- -0.46255 -0.46171 -0.46023 -0.45557 -0.44893 Alpha occ. eigenvalues -- -0.44368 -0.43431 -0.43366 -0.43059 -0.42007 Alpha occ. eigenvalues -- -0.41098 -0.40724 -0.40299 -0.39699 -0.39278 Alpha occ. eigenvalues -- -0.38861 -0.38695 -0.38120 -0.37622 -0.36926 Alpha occ. eigenvalues -- -0.36547 -0.36394 -0.33137 -0.32372 -0.31720 Alpha occ. eigenvalues -- -0.31497 -0.31308 -0.30905 -0.29569 -0.29315 Alpha occ. eigenvalues -- -0.28492 -0.27063 -0.25361 Alpha virt. eigenvalues -- -0.07222 -0.04161 -0.03133 -0.02265 -0.01430 Alpha virt. eigenvalues -- -0.00845 -0.00493 -0.00264 0.00414 0.00685 Alpha virt. eigenvalues -- 0.00985 0.01263 0.01689 0.01945 0.02422 Alpha virt. eigenvalues -- 0.02511 0.02732 0.02824 0.02878 0.03198 Alpha virt. eigenvalues -- 0.03413 0.03865 0.04516 0.04717 0.04986 Alpha virt. eigenvalues -- 0.05294 0.05611 0.05646 0.05807 0.06382 Alpha virt. eigenvalues -- 0.06605 0.06880 0.07013 0.07772 0.07940 Alpha virt. eigenvalues -- 0.08104 0.08343 0.08764 0.08971 0.09395 Alpha virt. eigenvalues -- 0.09450 0.09729 0.10217 0.10541 0.10853 Alpha virt. eigenvalues -- 0.10917 0.11069 0.11210 0.11334 0.11699 Alpha virt. eigenvalues -- 0.11917 0.12177 0.12329 0.12371 0.12591 Alpha virt. eigenvalues -- 0.12709 0.12921 0.13213 0.13282 0.13507 Alpha virt. eigenvalues -- 0.13716 0.13808 0.13971 0.14200 0.14470 Alpha virt. eigenvalues -- 0.14606 0.14674 0.14931 0.15142 0.15220 Alpha virt. eigenvalues -- 0.15421 0.15673 0.16012 0.16061 0.16412 Alpha virt. eigenvalues -- 0.16521 0.16608 0.17058 0.17325 0.17479 Alpha virt. eigenvalues -- 0.17661 0.17867 0.18019 0.18172 0.18333 Alpha virt. eigenvalues -- 0.18373 0.18602 0.18867 0.19147 0.19389 Alpha virt. eigenvalues -- 0.19515 0.19730 0.20027 0.20403 0.20745 Alpha virt. eigenvalues -- 0.20865 0.21062 0.21166 0.21523 0.21877 Alpha virt. eigenvalues -- 0.21975 0.22569 0.22805 0.22933 0.23268 Alpha virt. eigenvalues -- 0.23330 0.23599 0.23769 0.24223 0.24384 Alpha virt. eigenvalues -- 0.24538 0.24698 0.24895 0.25156 0.25365 Alpha virt. eigenvalues -- 0.25471 0.25907 0.26238 0.26317 0.26555 Alpha virt. eigenvalues -- 0.26682 0.26810 0.26864 0.27146 0.27283 Alpha virt. eigenvalues -- 0.27365 0.27657 0.27845 0.28159 0.28354 Alpha virt. eigenvalues -- 0.28596 0.28742 0.29048 0.29239 0.29355 Alpha virt. eigenvalues -- 0.29564 0.29778 0.30050 0.30304 0.30854 Alpha virt. eigenvalues -- 0.30968 0.31222 0.31451 0.31633 0.31700 Alpha virt. eigenvalues -- 0.31938 0.32206 0.32421 0.32767 0.33150 Alpha virt. eigenvalues -- 0.33365 0.33498 0.33853 0.34232 0.34542 Alpha virt. eigenvalues -- 0.34700 0.34879 0.35326 0.35731 0.35941 Alpha virt. eigenvalues -- 0.36195 0.36343 0.36856 0.36960 0.37440 Alpha virt. eigenvalues -- 0.37847 0.38307 0.38510 0.38795 0.38909 Alpha virt. eigenvalues -- 0.39237 0.39413 0.39725 0.40159 0.40715 Alpha virt. eigenvalues -- 0.40838 0.41438 0.41597 0.41796 0.41896 Alpha virt. eigenvalues -- 0.42168 0.42428 0.42581 0.43132 0.43417 Alpha virt. eigenvalues -- 0.43846 0.44574 0.44814 0.45005 0.45392 Alpha virt. eigenvalues -- 0.45476 0.45953 0.46091 0.46588 0.46842 Alpha virt. eigenvalues -- 0.46987 0.47365 0.47676 0.48124 0.48560 Alpha virt. eigenvalues -- 0.49046 0.49244 0.49308 0.49385 0.49728 Alpha virt. eigenvalues -- 0.50343 0.50499 0.50815 0.51282 0.51622 Alpha virt. eigenvalues -- 0.51958 0.52056 0.52204 0.52772 0.53447 Alpha virt. eigenvalues -- 0.53674 0.53777 0.54502 0.54915 0.55160 Alpha virt. eigenvalues -- 0.55876 0.56207 0.56487 0.56658 0.56895 Alpha virt. eigenvalues -- 0.56950 0.57800 0.58480 0.58727 0.58862 Alpha virt. eigenvalues -- 0.59561 0.59638 0.60028 0.60390 0.60665 Alpha virt. eigenvalues -- 0.60999 0.61355 0.61762 0.61882 0.62031 Alpha virt. eigenvalues -- 0.62712 0.62888 0.63198 0.63465 0.63629 Alpha virt. eigenvalues -- 0.64026 0.64337 0.64748 0.64918 0.65445 Alpha virt. eigenvalues -- 0.66027 0.66412 0.66538 0.66834 0.66953 Alpha virt. eigenvalues -- 0.67251 0.67824 0.68091 0.68533 0.68736 Alpha virt. eigenvalues -- 0.69183 0.69763 0.69814 0.70262 0.70392 Alpha virt. eigenvalues -- 0.70924 0.71064 0.71193 0.72053 0.72190 Alpha virt. eigenvalues -- 0.72243 0.72627 0.73050 0.73623 0.73798 Alpha virt. eigenvalues -- 0.74264 0.74363 0.74786 0.74906 0.75231 Alpha virt. eigenvalues -- 0.75531 0.75851 0.76231 0.76664 0.77145 Alpha virt. eigenvalues -- 0.77355 0.77633 0.77675 0.78245 0.78443 Alpha virt. eigenvalues -- 0.78578 0.78852 0.79390 0.79724 0.80081 Alpha virt. eigenvalues -- 0.80573 0.80774 0.81446 0.81539 0.81861 Alpha virt. eigenvalues -- 0.82138 0.82512 0.83026 0.83448 0.83674 Alpha virt. eigenvalues -- 0.83799 0.84029 0.84271 0.84851 0.85130 Alpha virt. eigenvalues -- 0.85419 0.85695 0.85958 0.86683 0.87766 Alpha virt. eigenvalues -- 0.87796 0.88081 0.88349 0.88598 0.89001 Alpha virt. eigenvalues -- 0.89240 0.89561 0.89738 0.89905 0.90052 Alpha virt. eigenvalues -- 0.90382 0.90570 0.91039 0.91208 0.91565 Alpha virt. eigenvalues -- 0.92247 0.92260 0.92356 0.93174 0.93538 Alpha virt. eigenvalues -- 0.93874 0.94315 0.94395 0.94812 0.95073 Alpha virt. eigenvalues -- 0.95669 0.95942 0.96217 0.96787 0.96847 Alpha virt. eigenvalues -- 0.97099 0.97938 0.98004 0.98252 0.98910 Alpha virt. eigenvalues -- 0.99129 1.00077 1.00243 1.00592 1.00851 Alpha virt. eigenvalues -- 1.00968 1.01834 1.01893 1.02458 1.02875 Alpha virt. eigenvalues -- 1.03482 1.03949 1.04263 1.04342 1.04892 Alpha virt. eigenvalues -- 1.05179 1.05661 1.05826 1.06415 1.06744 Alpha virt. eigenvalues -- 1.07515 1.07790 1.08216 1.08945 1.09242 Alpha virt. eigenvalues -- 1.10325 1.10584 1.10881 1.11206 1.11548 Alpha virt. eigenvalues -- 1.12208 1.12522 1.13361 1.13532 1.13896 Alpha virt. eigenvalues -- 1.14150 1.14571 1.15444 1.16159 1.16873 Alpha virt. eigenvalues -- 1.17198 1.17949 1.18287 1.18719 1.19374 Alpha virt. eigenvalues -- 1.19513 1.20651 1.20918 1.21083 1.21628 Alpha virt. eigenvalues -- 1.21731 1.22367 1.22580 1.23064 1.23507 Alpha virt. eigenvalues -- 1.24551 1.24643 1.25303 1.25595 1.26519 Alpha virt. eigenvalues -- 1.27650 1.27716 1.28324 1.28597 1.29008 Alpha virt. eigenvalues -- 1.29881 1.30303 1.31114 1.31445 1.32022 Alpha virt. eigenvalues -- 1.32511 1.33383 1.33714 1.34309 1.35048 Alpha virt. eigenvalues -- 1.35584 1.35667 1.35939 1.36067 1.36988 Alpha virt. eigenvalues -- 1.37701 1.38427 1.38978 1.39958 1.40728 Alpha virt. eigenvalues -- 1.41383 1.41703 1.42116 1.42557 1.43357 Alpha virt. eigenvalues -- 1.43706 1.44055 1.44435 1.45098 1.45203 Alpha virt. eigenvalues -- 1.45387 1.45743 1.46525 1.47497 1.47713 Alpha virt. eigenvalues -- 1.47792 1.48814 1.49538 1.50614 1.51582 Alpha virt. eigenvalues -- 1.51984 1.52546 1.52671 1.53225 1.53984 Alpha virt. eigenvalues -- 1.54474 1.54838 1.55005 1.55891 1.56855 Alpha virt. eigenvalues -- 1.56885 1.58381 1.58498 1.59737 1.60772 Alpha virt. eigenvalues -- 1.61738 1.61997 1.62524 1.63595 1.64472 Alpha virt. eigenvalues -- 1.65341 1.66030 1.66748 1.67772 1.68182 Alpha virt. eigenvalues -- 1.69162 1.69867 1.70660 1.70900 1.71972 Alpha virt. eigenvalues -- 1.72440 1.72970 1.74105 1.74714 1.75231 Alpha virt. eigenvalues -- 1.76350 1.76886 1.77637 1.78298 1.78992 Alpha virt. eigenvalues -- 1.79631 1.80533 1.80909 1.81614 1.82894 Alpha virt. eigenvalues -- 1.83348 1.84897 1.85277 1.86314 1.88564 Alpha virt. eigenvalues -- 1.88966 1.89117 1.89660 1.90190 1.90805 Alpha virt. eigenvalues -- 1.91704 1.92781 1.93725 1.95183 1.96440 Alpha virt. eigenvalues -- 1.96777 1.98154 1.99389 2.00090 2.00944 Alpha virt. eigenvalues -- 2.01176 2.02178 2.03270 2.03754 2.05102 Alpha virt. eigenvalues -- 2.05454 2.05593 2.06284 2.06911 2.08479 Alpha virt. eigenvalues -- 2.09194 2.09550 2.10439 2.11039 2.11598 Alpha virt. eigenvalues -- 2.12551 2.14340 2.15311 2.16173 2.16568 Alpha virt. eigenvalues -- 2.17460 2.18055 2.19538 2.20101 2.21027 Alpha virt. eigenvalues -- 2.22541 2.24302 2.25948 2.26549 2.28288 Alpha virt. eigenvalues -- 2.28708 2.29355 2.30634 2.31388 2.31855 Alpha virt. eigenvalues -- 2.32325 2.35408 2.35959 2.37122 2.37741 Alpha virt. eigenvalues -- 2.39724 2.40342 2.41167 2.42372 2.43505 Alpha virt. eigenvalues -- 2.44376 2.44636 2.46571 2.47015 2.47524 Alpha virt. eigenvalues -- 2.48699 2.50210 2.51822 2.52379 2.54211 Alpha virt. eigenvalues -- 2.54486 2.55598 2.55722 2.56761 2.57487 Alpha virt. eigenvalues -- 2.58440 2.58816 2.60942 2.61694 2.63128 Alpha virt. eigenvalues -- 2.64684 2.65162 2.66882 2.67478 2.69451 Alpha virt. eigenvalues -- 2.69640 2.71886 2.73037 2.75531 2.76603 Alpha virt. eigenvalues -- 2.77965 2.78324 2.80025 2.81949 2.83813 Alpha virt. eigenvalues -- 2.84699 2.86054 2.87703 2.88883 2.89529 Alpha virt. eigenvalues -- 2.89618 2.89859 2.90980 2.91269 2.91990 Alpha virt. eigenvalues -- 2.92896 2.93607 2.94142 2.94609 2.95998 Alpha virt. eigenvalues -- 2.96136 2.96962 2.97270 2.98192 2.99598 Alpha virt. eigenvalues -- 3.01085 3.02245 3.03880 3.04481 3.05740 Alpha virt. eigenvalues -- 3.06477 3.07754 3.08101 3.09297 3.10388 Alpha virt. eigenvalues -- 3.10942 3.11977 3.13389 3.13697 3.14759 Alpha virt. eigenvalues -- 3.15110 3.15519 3.16143 3.18342 3.18527 Alpha virt. eigenvalues -- 3.19301 3.19694 3.21677 3.22505 3.23009 Alpha virt. eigenvalues -- 3.23681 3.24925 3.25397 3.26325 3.26695 Alpha virt. eigenvalues -- 3.27612 3.28120 3.29131 3.30112 3.30555 Alpha virt. eigenvalues -- 3.31441 3.32292 3.33018 3.33750 3.34392 Alpha virt. eigenvalues -- 3.34700 3.35898 3.36344 3.37418 3.38124 Alpha virt. eigenvalues -- 3.38721 3.39356 3.40076 3.40379 3.40551 Alpha virt. eigenvalues -- 3.40872 3.41293 3.42414 3.42609 3.43480 Alpha virt. eigenvalues -- 3.44143 3.44516 3.45250 3.45789 3.46746 Alpha virt. eigenvalues -- 3.47047 3.47557 3.48073 3.48589 3.49181 Alpha virt. eigenvalues -- 3.50232 3.51021 3.51356 3.51801 3.52386 Alpha virt. eigenvalues -- 3.53321 3.54003 3.54593 3.56340 3.56477 Alpha virt. eigenvalues -- 3.57077 3.57263 3.57618 3.58027 3.58227 Alpha virt. eigenvalues -- 3.58573 3.59098 3.59809 3.60369 3.61266 Alpha virt. eigenvalues -- 3.61465 3.61809 3.62376 3.63027 3.63216 Alpha virt. eigenvalues -- 3.63694 3.64491 3.65333 3.65747 3.66535 Alpha virt. eigenvalues -- 3.67544 3.67989 3.68377 3.68932 3.69197 Alpha virt. eigenvalues -- 3.69866 3.70548 3.71686 3.72221 3.72341 Alpha virt. eigenvalues -- 3.73123 3.74589 3.75150 3.75312 3.75952 Alpha virt. eigenvalues -- 3.76524 3.77802 3.78079 3.79561 3.80429 Alpha virt. eigenvalues -- 3.80792 3.81675 3.82727 3.83692 3.84084 Alpha virt. eigenvalues -- 3.84409 3.85474 3.86378 3.87005 3.87884 Alpha virt. eigenvalues -- 3.89198 3.89980 3.91033 3.91244 3.92043 Alpha virt. eigenvalues -- 3.92874 3.94480 3.95260 3.96616 3.98604 Alpha virt. eigenvalues -- 3.99888 4.00309 4.01921 4.02379 4.03244 Alpha virt. eigenvalues -- 4.03899 4.05222 4.05573 4.06648 4.07474 Alpha virt. eigenvalues -- 4.07812 4.08459 4.08812 4.10754 4.11418 Alpha virt. eigenvalues -- 4.12843 4.12939 4.14499 4.15538 4.17005 Alpha virt. eigenvalues -- 4.17596 4.19163 4.19978 4.21611 4.22575 Alpha virt. eigenvalues -- 4.23362 4.25398 4.28078 4.31992 4.32304 Alpha virt. eigenvalues -- 4.35199 4.38862 4.39665 4.42872 4.50036 Alpha virt. eigenvalues -- 4.51464 4.51813 4.54598 4.56218 4.58518 Alpha virt. eigenvalues -- 4.65759 4.67252 4.68516 4.74839 4.78314 Alpha virt. eigenvalues -- 4.79988 4.81424 4.81680 4.85417 4.86969 Alpha virt. eigenvalues -- 4.88511 4.94432 4.97929 5.01532 5.03036 Alpha virt. eigenvalues -- 5.04135 5.06790 5.07873 5.09552 5.10220 Alpha virt. eigenvalues -- 5.10448 5.13516 5.14995 5.16166 5.17201 Alpha virt. eigenvalues -- 5.20267 5.21601 5.25628 5.27746 5.28883 Alpha virt. eigenvalues -- 5.32653 5.34702 5.37511 5.39921 5.45720 Alpha virt. eigenvalues -- 5.52458 5.53507 5.59793 5.63718 5.70929 Alpha virt. eigenvalues -- 5.73563 5.79186 5.94671 5.98388 6.40005 Alpha virt. eigenvalues -- 6.50404 6.55199 6.67720 6.81360 6.88469 Alpha virt. eigenvalues -- 6.99086 7.11640 7.16718 7.27918 7.49849 Alpha virt. eigenvalues -- 8.19624 8.22117 8.23451 8.23643 8.26330 Alpha virt. eigenvalues -- 8.26733 8.31452 8.31824 8.33236 8.34523 Alpha virt. eigenvalues -- 8.36365 8.37813 8.38699 8.40070 8.40896 Alpha virt. eigenvalues -- 8.43410 8.45554 8.46277 8.46925 8.47959 Alpha virt. eigenvalues -- 8.48479 8.49279 8.51513 8.51749 8.52665 Alpha virt. eigenvalues -- 8.53529 8.53742 8.54868 8.56907 8.58199 Alpha virt. eigenvalues -- 8.62256 8.62358 8.63375 8.66236 8.66509 Alpha virt. eigenvalues -- 8.66653 8.67219 8.70019 8.71634 8.72234 Alpha virt. eigenvalues -- 8.73212 8.74579 8.74816 8.77218 8.79111 Alpha virt. eigenvalues -- 8.81032 8.81359 8.83917 8.86638 8.87190 Alpha virt. eigenvalues -- 8.88955 8.94090 9.08957 9.16413 9.19939 Alpha virt. eigenvalues -- 9.23618 9.26177 9.29114 9.51408 9.59080 Alpha virt. eigenvalues -- 9.76662 9.81251 17.42151 17.82834 17.93804 Alpha virt. eigenvalues -- 23.76426 23.79434 23.93204 23.98040 24.04948 Alpha virt. eigenvalues -- 24.07033 24.08525 24.08903 24.10029 24.12421 Alpha virt. eigenvalues -- 24.13472 24.14245 24.15197 24.17016 24.20523 Alpha virt. eigenvalues -- 24.23024 24.23327 24.26069 24.26934 24.30932 Alpha virt. eigenvalues -- 24.31448 24.35335 35.67444 35.69402 35.81255 Alpha virt. eigenvalues -- 35.82835 35.94015 50.25857 66.95684 67.01485 Alpha virt. eigenvalues -- 189.57137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.734947 -0.003842 0.000018 -0.001028 -0.022430 -0.019609 2 F -0.003842 9.298395 0.000219 -0.001189 -0.037897 -0.006931 3 F 0.000018 0.000219 9.370502 0.002676 0.000844 0.000141 4 O -0.001028 -0.001189 0.002676 8.308950 0.027491 -0.000043 5 N -0.022430 -0.037897 0.000844 0.027491 6.841117 -0.216021 6 N -0.019609 -0.006931 0.000141 -0.000043 -0.216021 7.682419 7 N 0.000530 0.002193 0.000391 -0.001512 -0.005177 -0.006906 8 N -0.265096 0.000606 -0.000023 0.011675 0.008636 0.002751 9 N 0.000042 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001443 0.000901 -0.000791 0.005111 -0.036658 0.327782 11 C -0.000386 -0.035916 -0.004573 -0.008640 0.302155 -0.151435 12 C 0.516013 0.115155 0.001575 -0.157544 -0.611416 -0.736949 13 C -0.285016 -0.123038 -0.026231 0.257564 -0.245520 0.089712 14 C 0.367833 -0.047447 0.007842 -0.105954 -0.030367 -0.171632 15 C -0.218832 -0.002385 -0.005260 0.084195 0.007144 -0.000183 16 C -1.244237 0.025258 0.000453 0.025609 -0.036008 -0.075823 17 C -2.771264 -0.003196 -0.000005 -0.019042 0.020076 0.016527 18 C 2.380019 0.007822 0.000030 -0.037299 -0.008179 -0.044765 19 C -0.013516 -0.000000 -0.000000 0.000121 -0.000016 0.000190 20 C 0.311461 0.000009 -0.000001 0.003389 0.001779 -0.001527 21 C -0.262640 -0.000017 0.000000 0.000562 0.000407 0.001456 22 C -0.010275 -0.000002 -0.000000 0.001600 -0.000484 0.000100 23 C -0.040485 -0.000002 -0.000000 0.000129 0.000057 0.000854 24 C -0.053801 -0.000006 0.000001 -0.006659 -0.000954 0.005676 25 C 0.301950 0.000038 -0.000002 0.014589 -0.002362 -0.002231 26 C -0.184663 -0.031057 -0.061547 -0.096553 -0.083010 0.494030 27 C 0.007897 0.000268 -0.117540 -0.043786 0.171067 0.148347 28 C 0.030274 -0.010347 0.301637 0.042708 0.003971 -0.095551 29 C -0.013794 0.074854 -0.156634 0.039908 0.027500 0.070646 30 C -0.020076 -0.015226 0.034050 0.010582 0.143395 -0.019912 31 C -0.152522 0.114467 0.015462 -0.006190 0.216978 0.087448 32 H -0.000081 0.000017 -0.000194 -0.000792 0.026805 -0.049908 33 H 0.001141 0.019140 -0.000282 -0.001400 -0.074605 -0.003231 34 H 0.011878 -0.000583 0.000953 0.098498 -0.042676 0.069516 35 H -0.120528 0.026023 0.000467 -0.010958 -0.024914 -0.014839 36 H -0.198492 -0.000065 -0.000000 -0.000549 -0.000564 0.000102 37 H 0.014558 0.000004 0.000000 0.000130 0.000125 -0.000021 38 H 0.000384 -0.000000 0.000000 0.000008 -0.000004 0.000004 39 H 0.000634 0.000000 0.000000 -0.000034 0.000023 0.000015 40 H 0.000779 0.000060 -0.000025 0.003244 0.001605 -0.004058 41 H -0.003600 -0.001793 -0.023024 -0.019846 -0.007826 -0.001738 42 H -0.000084 -0.001301 -0.017649 -0.000362 -0.001103 0.000556 43 H 0.001086 -0.024555 -0.001610 -0.000221 0.000187 -0.001817 44 H -0.055408 -0.039506 -0.000082 0.015583 0.106727 0.043646 45 H -0.047755 0.001297 0.000076 0.000899 -0.064540 0.039390 46 H 0.005858 -0.001527 0.001091 -0.010410 -0.000136 0.001054 47 H -0.002451 -0.000854 -0.000291 0.001509 -0.001269 -0.000581 48 H -0.001111 0.001105 -0.003162 0.009472 0.003565 0.000476 7 8 9 10 11 12 1 S 0.000530 -0.265096 0.000042 -0.001443 -0.000386 0.516013 2 F 0.002193 0.000606 0.000000 0.000901 -0.035916 0.115155 3 F 0.000391 -0.000023 0.000000 -0.000791 -0.004573 0.001575 4 O -0.001512 0.011675 -0.000000 0.005111 -0.008640 -0.157544 5 N -0.005177 0.008636 0.000000 -0.036658 0.302155 -0.611416 6 N -0.006906 0.002751 -0.000000 0.327782 -0.151435 -0.736949 7 N 6.920544 -0.000211 0.000000 0.268494 0.206438 0.069096 8 N -0.000211 7.028893 0.000013 0.000832 0.008855 0.063237 9 N 0.000000 0.000013 6.991330 -0.000000 -0.000000 -0.000002 10 C 0.268494 0.000832 -0.000000 5.030266 -0.188129 -0.109431 11 C 0.206438 0.008855 -0.000000 -0.188129 6.025626 -0.953475 12 C 0.069096 0.063237 -0.000002 -0.109431 -0.953475 14.794558 13 C 0.023299 0.071035 -0.000007 -0.029532 0.081526 -2.006690 14 C 0.002618 -0.361641 0.000019 -0.007064 -0.069454 1.187962 15 C -0.000349 0.143335 -0.000001 0.001664 0.001997 -0.221453 16 C 0.003482 0.418398 -0.000101 -0.007091 -0.035963 0.491189 17 C -0.000522 0.062143 0.000082 0.003757 -0.001461 -0.338394 18 C 0.000429 -0.137511 -0.002769 -0.004787 0.011766 0.240935 19 C -0.000001 -0.000921 -0.130955 0.000033 -0.000013 -0.000500 20 C -0.000049 -0.222690 0.025930 -0.001202 0.001351 -0.014019 21 C -0.000014 -0.105796 0.001145 0.000147 0.000218 -0.044222 22 C 0.000001 -0.037468 -0.047824 -0.000055 -0.000103 0.000663 23 C -0.000001 0.016319 0.517444 0.000086 -0.000069 -0.002249 24 C 0.000014 0.069622 -0.025709 0.000953 -0.000442 -0.023067 25 C 0.000065 0.129822 -0.000165 0.000329 -0.000712 0.082053 26 C 0.011821 0.065561 -0.000002 0.035420 0.111405 -2.187949 27 C -0.018187 0.011388 0.000000 0.026103 0.085115 -1.683972 28 C 0.011297 -0.000879 0.000000 -0.024387 -0.090080 0.801894 29 C -0.001681 0.002793 -0.000000 0.017850 0.081712 -0.563306 30 C -0.028235 -0.009458 0.000000 0.003948 0.094642 -0.784934 31 C -0.003368 -0.000696 -0.000000 0.008401 -0.019923 -1.555567 32 H -0.023961 -0.000230 0.000000 0.406185 -0.030572 0.021705 33 H 0.002500 -0.000325 -0.000000 -0.012092 0.352432 0.114258 34 H 0.000664 -0.008798 -0.000012 0.006614 -0.027143 0.046042 35 H 0.001527 0.009834 0.000000 -0.002324 -0.011405 0.176534 36 H -0.000004 0.017608 -0.000030 0.000073 -0.000301 -0.004491 37 H -0.000003 0.003538 0.000246 0.000003 0.000052 -0.000311 38 H 0.000000 -0.000382 -0.004342 0.000002 -0.000003 0.000110 39 H 0.000001 -0.000407 -0.003807 0.000003 -0.000025 0.000409 40 H -0.000036 -0.006755 0.000019 -0.000222 0.000810 -0.011261 41 H 0.000203 0.001600 -0.000000 0.003145 -0.003207 -0.046401 42 H 0.000451 0.000016 -0.000000 0.000347 0.002670 -0.006697 43 H -0.000263 -0.000130 0.000000 0.000216 -0.000146 0.008645 44 H -0.011900 0.022148 -0.000000 0.000416 0.035602 -0.183611 45 H 0.006173 -0.019753 -0.000004 -0.009987 0.013495 0.171952 46 H -0.000067 -0.017573 0.000000 -0.000495 0.002488 -0.021592 47 H 0.000028 0.009204 0.000000 0.000065 -0.000802 -0.001983 48 H -0.000010 0.004707 -0.000000 -0.000096 -0.001565 -0.015002 13 14 15 16 17 18 1 S -0.285016 0.367833 -0.218832 -1.244237 -2.771264 2.380019 2 F -0.123038 -0.047447 -0.002385 0.025258 -0.003196 0.007822 3 F -0.026231 0.007842 -0.005260 0.000453 -0.000005 0.000030 4 O 0.257564 -0.105954 0.084195 0.025609 -0.019042 -0.037299 5 N -0.245520 -0.030367 0.007144 -0.036008 0.020076 -0.008179 6 N 0.089712 -0.171632 -0.000183 -0.075823 0.016527 -0.044765 7 N 0.023299 0.002618 -0.000349 0.003482 -0.000522 0.000429 8 N 0.071035 -0.361641 0.143335 0.418398 0.062143 -0.137511 9 N -0.000007 0.000019 -0.000001 -0.000101 0.000082 -0.002769 10 C -0.029532 -0.007064 0.001664 -0.007091 0.003757 -0.004787 11 C 0.081526 -0.069454 0.001997 -0.035963 -0.001461 0.011766 12 C -2.006690 1.187962 -0.221453 0.491189 -0.338394 0.240935 13 C 12.456720 -1.134818 0.148098 -1.759528 0.218205 -0.379668 14 C -1.134818 8.549499 -0.719197 1.094927 -0.398765 0.499570 15 C 0.148098 -0.719197 6.388028 -0.482276 0.148624 -0.275054 16 C -1.759528 1.094927 -0.482276 9.436711 1.110308 -2.559296 17 C 0.218205 -0.398765 0.148624 1.110308 10.698936 -3.472928 18 C -0.379668 0.499570 -0.275054 -2.559296 -3.472928 10.219081 19 C 0.002696 -0.005191 0.000194 0.026011 0.020566 0.077057 20 C -0.013095 0.034107 0.015053 -0.366815 -0.695022 0.870844 21 C 0.029412 0.010310 -0.002612 -0.254858 0.795581 -0.198904 22 C -0.013115 0.010380 0.001239 0.019602 -0.073294 0.031874 23 C 0.008830 -0.011418 -0.002881 0.041401 -0.000432 -0.163918 24 C 0.056114 -0.062134 -0.000960 0.154044 0.251910 -0.251165 25 C -0.057942 -0.013154 -0.038170 -0.104374 -1.135678 0.174895 26 C 2.133073 -1.335187 0.340227 -0.793648 0.175678 -0.359053 27 C -1.229247 -0.639295 -0.053693 -0.292326 -0.012748 0.033143 28 C 0.357639 0.393737 -0.182093 0.108606 -0.017761 0.032678 29 C -0.436042 -0.183525 0.022310 -0.042365 0.006084 -0.007770 30 C -1.374683 -0.019434 -0.060972 0.152556 0.003114 0.019821 31 C -0.468893 -0.646890 0.259203 -0.193400 0.138775 -0.122970 32 H -0.008260 0.000966 -0.000079 0.000884 0.000307 -0.000475 33 H 0.004582 0.017023 -0.005277 0.006762 -0.001978 0.003054 34 H 0.112436 -0.132494 -0.080885 -0.040691 -0.016755 -0.083841 35 H -0.265842 0.435624 -0.133719 0.115334 0.034700 0.139166 36 H -0.005871 -0.001117 -0.000978 -0.004695 0.587196 -0.185015 37 H 0.004840 -0.002458 0.000152 0.005929 -0.015216 0.001438 38 H -0.000623 0.000163 0.000044 -0.000177 0.009593 -0.004148 39 H -0.001596 0.000383 -0.000066 0.001597 0.000262 -0.003580 40 H 0.029538 -0.003858 0.014512 -0.000069 0.029154 0.020170 41 H 0.013808 -0.050098 0.037844 -0.010920 0.005083 -0.004022 42 H 0.006217 -0.008042 0.002439 -0.000883 0.000053 -0.000089 43 H 0.010370 -0.002346 0.002006 -0.003080 -0.000166 -0.000386 44 H -0.079702 -0.009105 0.063621 0.007721 0.051861 -0.055182 45 H 0.197926 -0.048748 -0.067479 0.011203 0.015066 -0.032644 46 H -0.009276 0.037793 0.312904 0.001285 -0.019080 0.013133 47 H -0.015968 -0.103460 0.568925 -0.010095 0.011715 -0.046378 48 H -0.002234 -0.138036 0.509690 -0.054862 -0.005398 -0.011115 19 20 21 22 23 24 1 S -0.013516 0.311461 -0.262640 -0.010275 -0.040485 -0.053801 2 F -0.000000 0.000009 -0.000017 -0.000002 -0.000002 -0.000006 3 F -0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000001 4 O 0.000121 0.003389 0.000562 0.001600 0.000129 -0.006659 5 N -0.000016 0.001779 0.000407 -0.000484 0.000057 -0.000954 6 N 0.000190 -0.001527 0.001456 0.000100 0.000854 0.005676 7 N -0.000001 -0.000049 -0.000014 0.000001 -0.000001 0.000014 8 N -0.000921 -0.222690 -0.105796 -0.037468 0.016319 0.069622 9 N -0.130955 0.025930 0.001145 -0.047824 0.517444 -0.025709 10 C 0.000033 -0.001202 0.000147 -0.000055 0.000086 0.000953 11 C -0.000013 0.001351 0.000218 -0.000103 -0.000069 -0.000442 12 C -0.000500 -0.014019 -0.044222 0.000663 -0.002249 -0.023067 13 C 0.002696 -0.013095 0.029412 -0.013115 0.008830 0.056114 14 C -0.005191 0.034107 0.010310 0.010380 -0.011418 -0.062134 15 C 0.000194 0.015053 -0.002612 0.001239 -0.002881 -0.000960 16 C 0.026011 -0.366815 -0.254858 0.019602 0.041401 0.154044 17 C 0.020566 -0.695022 0.795581 -0.073294 -0.000432 0.251910 18 C 0.077057 0.870844 -0.198904 0.031874 -0.163918 -0.251165 19 C 11.413083 -0.952900 -0.293235 0.407534 -3.544478 0.184720 20 C -0.952900 6.384812 0.462962 -0.586237 0.153590 -0.944266 21 C -0.293235 0.462962 5.809809 0.359792 -0.032699 -0.020104 22 C 0.407534 -0.586237 0.359792 6.741218 0.298465 -0.910483 23 C -3.544478 0.153590 -0.032699 0.298465 7.366213 0.462345 24 C 0.184720 -0.944266 -0.020104 -0.910483 0.462345 7.156171 25 C -0.419802 0.937967 -0.532937 -0.182216 0.015736 -0.062132 26 C 0.001343 -0.020030 0.004280 -0.000929 0.002559 0.022690 27 C -0.000126 0.011497 0.005000 0.000505 0.000169 -0.007174 28 C -0.000038 0.001123 0.000175 0.000073 -0.000116 -0.002291 29 C 0.000003 0.000744 0.000158 0.000008 0.000012 0.000091 30 C -0.000004 -0.001063 0.000074 -0.000069 -0.000024 0.000370 31 C 0.000097 -0.002590 0.004402 -0.000460 0.000281 0.004845 32 H 0.000008 -0.000099 -0.000036 -0.000013 0.000004 0.000111 33 H -0.000003 0.000133 -0.000046 -0.000001 -0.000009 -0.000045 34 H 0.002469 -0.013144 0.000228 0.011142 0.010112 0.013656 35 H -0.000198 0.000098 0.009498 -0.000370 -0.000570 -0.003511 36 H 0.002580 -0.067913 0.063492 -0.013331 0.010727 0.007397 37 H 0.014558 -0.043010 0.387334 -0.021395 -0.013078 0.001157 38 H -0.059119 0.026131 -0.014627 0.384202 -0.021143 0.010146 39 H -0.046720 0.019831 0.000139 0.017767 -0.022728 0.385689 40 H -0.003430 -0.043892 -0.000314 -0.029187 -0.024059 0.042366 41 H 0.000055 -0.000865 0.000069 -0.000153 -0.000148 0.000247 42 H 0.000000 0.000002 0.000000 0.000000 -0.000000 0.000000 43 H -0.000000 -0.000021 -0.000014 -0.000000 0.000000 0.000002 44 H 0.000171 -0.004604 -0.000372 -0.000828 0.000311 0.003187 45 H 0.000285 0.007523 -0.002566 -0.001351 0.004727 0.002968 46 H 0.000038 -0.002129 0.002387 0.000631 0.000708 -0.001118 47 H -0.000009 -0.002433 -0.001884 -0.000044 -0.000266 0.001194 48 H 0.000010 0.001829 -0.000224 0.000070 0.000025 -0.000586 25 26 27 28 29 30 1 S 0.301950 -0.184663 0.007897 0.030274 -0.013794 -0.020076 2 F 0.000038 -0.031057 0.000268 -0.010347 0.074854 -0.015226 3 F -0.000002 -0.061547 -0.117540 0.301637 -0.156634 0.034050 4 O 0.014589 -0.096553 -0.043786 0.042708 0.039908 0.010582 5 N -0.002362 -0.083010 0.171067 0.003971 0.027500 0.143395 6 N -0.002231 0.494030 0.148347 -0.095551 0.070646 -0.019912 7 N 0.000065 0.011821 -0.018187 0.011297 -0.001681 -0.028235 8 N 0.129822 0.065561 0.011388 -0.000879 0.002793 -0.009458 9 N -0.000165 -0.000002 0.000000 0.000000 -0.000000 0.000000 10 C 0.000329 0.035420 0.026103 -0.024387 0.017850 0.003948 11 C -0.000712 0.111405 0.085115 -0.090080 0.081712 0.094642 12 C 0.082053 -2.187949 -1.683972 0.801894 -0.563306 -0.784934 13 C -0.057942 2.133073 -1.229247 0.357639 -0.436042 -1.374683 14 C -0.013154 -1.335187 -0.639295 0.393737 -0.183525 -0.019434 15 C -0.038170 0.340227 -0.053693 -0.182093 0.022310 -0.060972 16 C -0.104374 -0.793648 -0.292326 0.108606 -0.042365 0.152556 17 C -1.135678 0.175678 -0.012748 -0.017761 0.006084 0.003114 18 C 0.174895 -0.359053 0.033143 0.032678 -0.007770 0.019821 19 C -0.419802 0.001343 -0.000126 -0.000038 0.000003 -0.000004 20 C 0.937967 -0.020030 0.011497 0.001123 0.000744 -0.001063 21 C -0.532937 0.004280 0.005000 0.000175 0.000158 0.000074 22 C -0.182216 -0.000929 0.000505 0.000073 0.000008 -0.000069 23 C 0.015736 0.002559 0.000169 -0.000116 0.000012 -0.000024 24 C -0.062132 0.022690 -0.007174 -0.002291 0.000091 0.000370 25 C 6.633452 -0.022751 0.003380 0.002228 -0.000866 0.000523 26 C -0.022751 9.237000 0.051447 -1.171553 -0.014999 -2.339050 27 C 0.003380 0.051447 8.738443 -1.097267 0.489319 0.744500 28 C 0.002228 -1.171553 -1.097267 8.116194 -0.886467 0.164170 29 C -0.000866 -0.014999 0.489319 -0.886467 7.302756 0.446178 30 C 0.000523 -2.339050 0.744500 0.164170 0.446178 10.317711 31 C -0.009911 1.559804 0.293151 -0.450450 -0.697206 -1.645996 32 H -0.000068 -0.001628 -0.004036 -0.002661 0.000901 0.001311 33 H 0.000107 0.005085 -0.010900 0.002981 0.012339 -0.021230 34 H 0.002085 0.056861 -0.021090 -0.004870 0.022143 -0.013205 35 H -0.005359 -0.177174 -0.055915 0.045215 -0.003040 0.081559 36 H -0.045224 0.001382 -0.001014 -0.000302 0.000038 0.000402 37 H 0.012440 0.000603 0.000305 0.000034 0.000002 -0.000022 38 H -0.004093 -0.000035 -0.000015 -0.000000 0.000000 0.000000 39 H -0.030114 -0.000295 0.000127 0.000070 0.000001 -0.000004 40 H 0.372628 0.004837 -0.004382 -0.001993 -0.000301 0.000583 41 H -0.000834 0.050204 0.470237 -0.119845 -0.021306 -0.003674 42 H -0.000009 -0.013646 0.030613 -0.076500 0.393014 -0.048427 43 H 0.000009 0.008877 -0.000413 0.006264 -0.101527 0.337567 44 H -0.000309 0.036385 0.040400 -0.027493 0.016478 0.076532 45 H -0.007874 0.074390 0.018606 -0.011494 0.005656 -0.030171 46 H 0.007196 0.006352 0.029776 0.017024 -0.000739 -0.006332 47 H 0.000571 0.021050 -0.015953 -0.011661 0.000903 0.003244 48 H -0.000499 0.024726 0.032912 -0.038076 0.013186 0.023203 31 32 33 34 35 36 1 S -0.152522 -0.000081 0.001141 0.011878 -0.120528 -0.198492 2 F 0.114467 0.000017 0.019140 -0.000583 0.026023 -0.000065 3 F 0.015462 -0.000194 -0.000282 0.000953 0.000467 -0.000000 4 O -0.006190 -0.000792 -0.001400 0.098498 -0.010958 -0.000549 5 N 0.216978 0.026805 -0.074605 -0.042676 -0.024914 -0.000564 6 N 0.087448 -0.049908 -0.003231 0.069516 -0.014839 0.000102 7 N -0.003368 -0.023961 0.002500 0.000664 0.001527 -0.000004 8 N -0.000696 -0.000230 -0.000325 -0.008798 0.009834 0.017608 9 N -0.000000 0.000000 -0.000000 -0.000012 0.000000 -0.000030 10 C 0.008401 0.406185 -0.012092 0.006614 -0.002324 0.000073 11 C -0.019923 -0.030572 0.352432 -0.027143 -0.011405 -0.000301 12 C -1.555567 0.021705 0.114258 0.046042 0.176534 -0.004491 13 C -0.468893 -0.008260 0.004582 0.112436 -0.265842 -0.005871 14 C -0.646890 0.000966 0.017023 -0.132494 0.435624 -0.001117 15 C 0.259203 -0.000079 -0.005277 -0.080885 -0.133719 -0.000978 16 C -0.193400 0.000884 0.006762 -0.040691 0.115334 -0.004695 17 C 0.138775 0.000307 -0.001978 -0.016755 0.034700 0.587196 18 C -0.122970 -0.000475 0.003054 -0.083841 0.139166 -0.185015 19 C 0.000097 0.000008 -0.000003 0.002469 -0.000198 0.002580 20 C -0.002590 -0.000099 0.000133 -0.013144 0.000098 -0.067913 21 C 0.004402 -0.000036 -0.000046 0.000228 0.009498 0.063492 22 C -0.000460 -0.000013 -0.000001 0.011142 -0.000370 -0.013331 23 C 0.000281 0.000004 -0.000009 0.010112 -0.000570 0.010727 24 C 0.004845 0.000111 -0.000045 0.013656 -0.003511 0.007397 25 C -0.009911 -0.000068 0.000107 0.002085 -0.005359 -0.045224 26 C 1.559804 -0.001628 0.005085 0.056861 -0.177174 0.001382 27 C 0.293151 -0.004036 -0.010900 -0.021090 -0.055915 -0.001014 28 C -0.450450 -0.002661 0.002981 -0.004870 0.045215 -0.000302 29 C -0.697206 0.000901 0.012339 0.022143 -0.003040 0.000038 30 C -1.645996 0.001311 -0.021230 -0.013205 0.081559 0.000402 31 C 8.871134 0.002032 -0.034599 -0.002114 -0.144431 0.003216 32 H 0.002032 0.635749 0.003198 0.000941 -0.000082 0.000004 33 H -0.034599 0.003198 0.627990 -0.000673 0.007188 -0.000053 34 H -0.002114 0.000941 -0.000673 0.636585 -0.002754 -0.000884 35 H -0.144431 -0.000082 0.007188 -0.002754 0.848501 0.007237 36 H 0.003216 0.000004 -0.000053 -0.000884 0.007237 0.821404 37 H -0.000144 -0.000000 -0.000007 -0.000156 -0.000475 -0.041041 38 H 0.000005 0.000000 0.000000 0.000099 0.000006 0.001952 39 H -0.000043 0.000008 -0.000001 0.000876 -0.000005 -0.000320 40 H 0.003177 -0.000077 -0.000009 -0.038181 -0.001622 -0.000991 41 H 0.035162 -0.000553 -0.001296 -0.022142 -0.004831 0.000120 42 H 0.014603 0.000020 -0.000131 -0.000086 -0.000658 0.000001 43 H 0.038458 -0.000001 -0.003369 -0.000130 -0.006407 -0.000005 44 H 0.171957 0.002013 -0.045272 -0.003685 -0.048478 0.000952 45 H -0.023205 -0.003591 0.018344 0.019285 0.011164 -0.001296 46 H -0.017713 0.000005 0.000050 0.016015 0.005245 -0.000936 47 H 0.016005 0.000003 -0.000121 -0.002077 -0.029098 0.000827 48 H 0.054919 -0.000060 -0.000902 0.000020 -0.032539 -0.000271 37 38 39 40 41 42 1 S 0.014558 0.000384 0.000634 0.000779 -0.003600 -0.000084 2 F 0.000004 -0.000000 0.000000 0.000060 -0.001793 -0.001301 3 F 0.000000 0.000000 0.000000 -0.000025 -0.023024 -0.017649 4 O 0.000130 0.000008 -0.000034 0.003244 -0.019846 -0.000362 5 N 0.000125 -0.000004 0.000023 0.001605 -0.007826 -0.001103 6 N -0.000021 0.000004 0.000015 -0.004058 -0.001738 0.000556 7 N -0.000003 0.000000 0.000001 -0.000036 0.000203 0.000451 8 N 0.003538 -0.000382 -0.000407 -0.006755 0.001600 0.000016 9 N 0.000246 -0.004342 -0.003807 0.000019 -0.000000 -0.000000 10 C 0.000003 0.000002 0.000003 -0.000222 0.003145 0.000347 11 C 0.000052 -0.000003 -0.000025 0.000810 -0.003207 0.002670 12 C -0.000311 0.000110 0.000409 -0.011261 -0.046401 -0.006697 13 C 0.004840 -0.000623 -0.001596 0.029538 0.013808 0.006217 14 C -0.002458 0.000163 0.000383 -0.003858 -0.050098 -0.008042 15 C 0.000152 0.000044 -0.000066 0.014512 0.037844 0.002439 16 C 0.005929 -0.000177 0.001597 -0.000069 -0.010920 -0.000883 17 C -0.015216 0.009593 0.000262 0.029154 0.005083 0.000053 18 C 0.001438 -0.004148 -0.003580 0.020170 -0.004022 -0.000089 19 C 0.014558 -0.059119 -0.046720 -0.003430 0.000055 0.000000 20 C -0.043010 0.026131 0.019831 -0.043892 -0.000865 0.000002 21 C 0.387334 -0.014627 0.000139 -0.000314 0.000069 0.000000 22 C -0.021395 0.384202 0.017767 -0.029187 -0.000153 0.000000 23 C -0.013078 -0.021143 -0.022728 -0.024059 -0.000148 -0.000000 24 C 0.001157 0.010146 0.385689 0.042366 0.000247 0.000000 25 C 0.012440 -0.004093 -0.030114 0.372628 -0.000834 -0.000009 26 C 0.000603 -0.000035 -0.000295 0.004837 0.050204 -0.013646 27 C 0.000305 -0.000015 0.000127 -0.004382 0.470237 0.030613 28 C 0.000034 -0.000000 0.000070 -0.001993 -0.119845 -0.076500 29 C 0.000002 0.000000 0.000001 -0.000301 -0.021306 0.393014 30 C -0.000022 0.000000 -0.000004 0.000583 -0.003674 -0.048427 31 C -0.000144 0.000005 -0.000043 0.003177 0.035162 0.014603 32 H -0.000000 0.000000 0.000008 -0.000077 -0.000553 0.000020 33 H -0.000007 0.000000 -0.000001 -0.000009 -0.001296 -0.000131 34 H -0.000156 0.000099 0.000876 -0.038181 -0.022142 -0.000086 35 H -0.000475 0.000006 -0.000005 -0.001622 -0.004831 -0.000658 36 H -0.041041 0.001952 -0.000320 -0.000991 0.000120 0.000001 37 H 0.652371 -0.009243 0.002058 -0.001305 -0.000007 -0.000000 38 H -0.009243 0.594483 -0.000538 0.001965 -0.000001 0.000000 39 H 0.002058 -0.000538 0.591597 -0.010072 -0.000017 -0.000000 40 H -0.001305 0.001965 -0.010072 0.660943 0.001508 0.000005 41 H -0.000007 -0.000001 -0.000017 0.001508 0.646298 0.002606 42 H -0.000000 0.000000 -0.000000 0.000005 0.002606 0.617826 43 H 0.000000 -0.000000 0.000000 0.000001 0.001425 0.003705 44 H 0.000386 -0.000021 0.000028 0.000304 0.001813 0.000253 45 H -0.001140 -0.000063 -0.000485 -0.001837 -0.002541 -0.000024 46 H 0.000394 -0.000036 0.000194 -0.006492 -0.004411 -0.000079 47 H -0.000249 0.000028 -0.000030 0.001622 0.001292 0.000082 48 H 0.000011 -0.000001 -0.000015 0.000520 0.000994 -0.000179 43 44 45 46 47 48 1 S 0.001086 -0.055408 -0.047755 0.005858 -0.002451 -0.001111 2 F -0.024555 -0.039506 0.001297 -0.001527 -0.000854 0.001105 3 F -0.001610 -0.000082 0.000076 0.001091 -0.000291 -0.003162 4 O -0.000221 0.015583 0.000899 -0.010410 0.001509 0.009472 5 N 0.000187 0.106727 -0.064540 -0.000136 -0.001269 0.003565 6 N -0.001817 0.043646 0.039390 0.001054 -0.000581 0.000476 7 N -0.000263 -0.011900 0.006173 -0.000067 0.000028 -0.000010 8 N -0.000130 0.022148 -0.019753 -0.017573 0.009204 0.004707 9 N 0.000000 -0.000000 -0.000004 0.000000 0.000000 -0.000000 10 C 0.000216 0.000416 -0.009987 -0.000495 0.000065 -0.000096 11 C -0.000146 0.035602 0.013495 0.002488 -0.000802 -0.001565 12 C 0.008645 -0.183611 0.171952 -0.021592 -0.001983 -0.015002 13 C 0.010370 -0.079702 0.197926 -0.009276 -0.015968 -0.002234 14 C -0.002346 -0.009105 -0.048748 0.037793 -0.103460 -0.138036 15 C 0.002006 0.063621 -0.067479 0.312904 0.568925 0.509690 16 C -0.003080 0.007721 0.011203 0.001285 -0.010095 -0.054862 17 C -0.000166 0.051861 0.015066 -0.019080 0.011715 -0.005398 18 C -0.000386 -0.055182 -0.032644 0.013133 -0.046378 -0.011115 19 C -0.000000 0.000171 0.000285 0.000038 -0.000009 0.000010 20 C -0.000021 -0.004604 0.007523 -0.002129 -0.002433 0.001829 21 C -0.000014 -0.000372 -0.002566 0.002387 -0.001884 -0.000224 22 C -0.000000 -0.000828 -0.001351 0.000631 -0.000044 0.000070 23 C 0.000000 0.000311 0.004727 0.000708 -0.000266 0.000025 24 C 0.000002 0.003187 0.002968 -0.001118 0.001194 -0.000586 25 C 0.000009 -0.000309 -0.007874 0.007196 0.000571 -0.000499 26 C 0.008877 0.036385 0.074390 0.006352 0.021050 0.024726 27 C -0.000413 0.040400 0.018606 0.029776 -0.015953 0.032912 28 C 0.006264 -0.027493 -0.011494 0.017024 -0.011661 -0.038076 29 C -0.101527 0.016478 0.005656 -0.000739 0.000903 0.013186 30 C 0.337567 0.076532 -0.030171 -0.006332 0.003244 0.023203 31 C 0.038458 0.171957 -0.023205 -0.017713 0.016005 0.054919 32 H -0.000001 0.002013 -0.003591 0.000005 0.000003 -0.000060 33 H -0.003369 -0.045272 0.018344 0.000050 -0.000121 -0.000902 34 H -0.000130 -0.003685 0.019285 0.016015 -0.002077 0.000020 35 H -0.006407 -0.048478 0.011164 0.005245 -0.029098 -0.032539 36 H -0.000005 0.000952 -0.001296 -0.000936 0.000827 -0.000271 37 H 0.000000 0.000386 -0.001140 0.000394 -0.000249 0.000011 38 H -0.000000 -0.000021 -0.000063 -0.000036 0.000028 -0.000001 39 H 0.000000 0.000028 -0.000485 0.000194 -0.000030 -0.000015 40 H 0.000001 0.000304 -0.001837 -0.006492 0.001622 0.000520 41 H 0.001425 0.001813 -0.002541 -0.004411 0.001292 0.000994 42 H 0.003705 0.000253 -0.000024 -0.000079 0.000082 -0.000179 43 H 0.636999 -0.000138 0.000059 0.000234 0.000135 -0.000434 44 H -0.000138 0.789695 -0.118612 -0.000740 0.000848 0.003854 45 H 0.000059 -0.118612 0.710117 0.001442 -0.002156 -0.000761 46 H 0.000234 -0.000740 0.001442 0.606744 -0.021213 -0.042590 47 H 0.000135 0.000848 -0.002156 -0.021213 0.546077 0.002322 48 H -0.000434 0.003854 -0.000761 -0.042590 0.002322 0.584264 Mulliken charges: 1 1 S -0.672838 2 F -0.299150 3 F -0.319504 4 O -0.436190 5 N 0.642480 6 N -0.457127 7 N -0.429802 8 N 0.012173 9 N -0.320540 10 C 0.286643 11 C 0.215587 12 C -0.617497 13 C -0.341202 14 C -0.188427 15 C -0.518595 16 C 1.114311 17 C 0.583749 18 C -0.324011 19 C -0.682646 20 C 0.727450 21 C -0.180919 22 C -0.357181 23 C 0.969669 24 C -0.461081 25 C -0.012274 26 C 0.357671 27 C -0.134638 28 C -0.115817 29 C 0.083982 30 C -0.217835 31 C 0.285297 32 H 0.024278 33 H 0.019549 34 H 0.419950 35 H 0.147125 36 H 0.049039 37 H 0.046611 38 H 0.089286 39 H 0.099188 40 H 0.004081 41 H 0.081389 42 H 0.100471 43 H 0.090935 44 H 0.192156 45 H 0.168036 46 H 0.114644 47 H 0.083676 48 H 0.077849 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.672838 2 F -0.299150 3 F -0.319504 4 O -0.016240 5 N 0.642480 6 N -0.457127 7 N -0.429802 8 N 0.012173 9 N -0.320540 10 C 0.310921 11 C 0.235136 12 C -0.257305 13 C -0.341202 14 C -0.041302 15 C -0.242426 16 C 1.114311 17 C 0.632788 18 C -0.324011 19 C -0.682646 20 C 0.727450 21 C -0.134308 22 C -0.267895 23 C 0.969669 24 C -0.361893 25 C -0.008193 26 C 0.357671 27 C -0.053248 28 C -0.115817 29 C 0.184453 30 C -0.126900 31 C 0.285297 Electronic spatial extent (au): = 100076.8812 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9354 Y= 0.8474 Z= -2.1425 Tot= 12.1557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4321 YY= -201.8506 ZZ= -229.2509 XY= -95.7177 XZ= -89.9796 YZ= 8.7597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7458 YY= 8.3273 ZZ= -19.0730 XY= -95.7177 XZ= -89.9796 YZ= 8.7597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.3366 YYY= -5309.7045 ZZZ= -3928.6819 XYY= -982.3047 XXY= -1643.9710 XXZ= -1201.9156 XZZ= -1007.1535 YZZ= -1436.6742 YYZ= -1067.5314 XYZ= -553.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3707.5177 YYYY= -98663.1755 ZZZZ= -59851.8297 XXXY= -1990.2241 XXXZ= -2566.4788 YYYX= -11437.4473 YYYZ= -26105.4511 ZZZX= -12348.5876 ZZZY= -22868.0155 XXYY= -15667.7725 XXZZ= -10781.9852 YYZZ= -20553.0203 XXYZ= -8222.8543 YYXZ= -4830.9833 ZZXY= -5366.3637 N-N= 3.134609784363D+03 E-N=-1.048123561942D+04 KE= 1.792863373217D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\06-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian in put\\0,1\S,0,-2.902588,8.103217,6.706995\F,0,-1.697901,11.030888,3.033 312\F,0,2.321187,9.169576,-0.074195\O,0,1.177295,8.315294,4.49241\N,0, 1.079631,11.286691,4.980749\N,0,2.365466,11.070328,5.325358\N,0,2.1585 01,13.025117,4.211847\N,0,-0.480522,7.326302,6.511775\N,0,3.577078,4.0 15023,12.028558\C,0,2.968285,12.140119,4.843966\C,0,0.977182,12.448411 ,4.315617\C,0,0.046912,10.313814,5.240873\C,0,0.063478,9.133611,4.2395 33\C,0,-1.258145,8.319283,4.3959\C,0,-1.262542,7.089611,3.487108\C,0,- 1.427919,7.895401,5.824342\C,0,-2.170525,7.374875,8.072311\C,0,-0.8772 09,7.027841,7.795479\C,0,2.820742,4.525157,11.313045\C,0,0.069095,6.38 53,8.712482\C,0,-0.20939,6.270674,10.078581\C,0,0.68635,5.659772,10.93 4055\C,0,1.889811,5.153196,10.432539\C,0,2.181385,5.264875,9.070369\C, 0,1.275717,5.87552,8.223209\C,0,0.192784,9.629639,2.81192\C,0,1.221353 ,9.171551,1.995044\C,0,1.317746,9.627877,0.693662\C,0,0.424141,10.5333 51,0.153398\C,0,-0.604216,11.000354,0.960188\C,0,-0.697883,10.542419,2 .259051\H,0,4.028991,12.289465,4.96005\H,0,0.037384,12.824339,3.946957 \H,0,0.991751,7.853993,5.328311\H,0,-2.085139,8.975117,4.125328\H,0,-2 .72735,7.232256,8.982044\H,0,-1.127613,6.672414,10.482502\H,0,0.464457 ,5.577837,11.987987\H,0,3.110704,4.872375,8.683962\H,0,1.494924,5.9567 53,7.169173\H,0,1.937661,8.464636,2.381736\H,0,0.534642,10.864781,-0.8 68137\H,0,-1.328738,11.713587,0.596328\H,0,-0.907557,10.831531,5.20947 7\H,0,0.199152,9.921061,6.243318\H,0,-0.41214,6.452173,3.72168\H,0,-2. 178086,6.518171,3.627622\H,0,-1.197704,7.387437,2.442135\\Version=ES64 L-G16RevA.03\HF=-1797.9750131\RMSD=3.569e-09\PG=C01 [X(C22H17F2N5O1S1) ]\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 1 days 17 hours 55 minutes 0.5 seconds. Elapsed time: 0 days 10 hours 29 minutes 44.8 seconds. File lengths (MBytes): RWF= 5033 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 6 08:51:33 2024.