Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_diMethylformamide_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-19740.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= 19742. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 23-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=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=-55/1,2,3,8; 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 -2.96305 7.94754 6.66498 F -2.01144 10.80316 2.88971 F 2.35053 9.52933 -0.05732 O 1.10702 8.41069 4.44232 N 1.13413 11.17078 5.05748 N 2.18275 10.90153 5.8608 N 2.70159 12.55579 4.41262 N -0.48308 7.35595 6.49068 N 3.7127 4.22489 12.03929 C 3.09545 11.7562 5.43917 C 1.46206 12.15311 4.19905 C -0.08676 10.39297 5.13794 C -0.04499 9.17282 4.18274 C -1.33025 8.30799 4.36615 C -1.3036 7.0794 3.44699 C -1.46327 7.86087 5.79878 C -2.1947 7.25598 8.03586 C -0.876 7.01315 7.76969 C 2.93808 4.6982 11.32044 C 0.10747 6.42442 8.69682 C -0.14299 6.37198 10.0743 C 0.77961 5.80377 10.93839 C 1.97576 5.28569 10.42764 C 2.24239 5.34017 9.05529 C 1.31016 5.90748 8.19926 C 0.06113 9.66445 2.74414 C 1.17534 9.35312 1.96587 C 1.26592 9.84241 0.67186 C 0.28674 10.64093 0.10344 C -0.82975 10.95757 0.87087 C -0.92016 10.46749 2.16285 H 4.07591 11.80901 5.89074 H 0.77433 12.53725 3.45802 H 0.97366 7.97517 5.30382 H -2.1955 8.92829 4.11879 H -2.75121 7.0515 8.93842 H -1.05707 6.79254 10.47936 H 0.58441 5.76631 12.00403 H 3.17137 4.9374 8.66782 H 1.50579 5.94716 7.13399 H 1.96564 8.73629 2.37369 H 0.40012 11.00253 -0.91141 H -1.62901 11.57838 0.48364 H -0.93505 11.03817 4.90373 H -0.17128 10.05296 6.17162 H -0.41568 6.47895 3.65558 H -2.19147 6.46524 3.61123 H -1.28314 7.38604 2.39882 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947542 6.664976 2 9 0 -2.011437 10.803160 2.889710 3 9 0 2.350526 9.529335 -0.057316 4 8 0 1.107024 8.410690 4.442316 5 7 0 1.134131 11.170777 5.057475 6 7 0 2.182753 10.901529 5.860797 7 7 0 2.701589 12.555786 4.412616 8 7 0 -0.483076 7.355947 6.490679 9 7 0 3.712701 4.224890 12.039292 10 6 0 3.095453 11.756199 5.439166 11 6 0 1.462061 12.153110 4.199050 12 6 0 -0.086761 10.392974 5.137944 13 6 0 -0.044987 9.172825 4.182740 14 6 0 -1.330250 8.307986 4.366147 15 6 0 -1.303596 7.079404 3.446992 16 6 0 -1.463265 7.860869 5.798777 17 6 0 -2.194695 7.255983 8.035859 18 6 0 -0.876003 7.013151 7.769685 19 6 0 2.938082 4.698197 11.320443 20 6 0 0.107470 6.424419 8.696816 21 6 0 -0.142986 6.371983 10.074298 22 6 0 0.779610 5.803766 10.938390 23 6 0 1.975764 5.285694 10.427635 24 6 0 2.242391 5.340172 9.055294 25 6 0 1.310160 5.907478 8.199258 26 6 0 0.061125 9.664453 2.744143 27 6 0 1.175343 9.353117 1.965873 28 6 0 1.265916 9.842405 0.671862 29 6 0 0.286742 10.640929 0.103435 30 6 0 -0.829753 10.957567 0.870870 31 6 0 -0.920160 10.467490 2.162849 32 1 0 4.075906 11.809006 5.890738 33 1 0 0.774330 12.537254 3.458015 34 1 0 0.973661 7.975167 5.303822 35 1 0 -2.195495 8.928286 4.118791 36 1 0 -2.751207 7.051496 8.938421 37 1 0 -1.057072 6.792543 10.479360 38 1 0 0.584409 5.766306 12.004025 39 1 0 3.171370 4.937400 8.667824 40 1 0 1.505790 5.947162 7.133992 41 1 0 1.965636 8.736293 2.373691 42 1 0 0.400121 11.002530 -0.911411 43 1 0 -1.629011 11.578383 0.483639 44 1 0 -0.935051 11.038173 4.903731 45 1 0 -0.171284 10.052961 6.171622 46 1 0 -0.415678 6.478951 3.655584 47 1 0 -2.191472 6.465237 3.611226 48 1 0 -1.283137 7.386036 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800453 0.000000 5 N 5.455288 3.837831 5.507725 2.827938 0.000000 6 N 5.987654 5.140843 6.077428 3.061627 1.348120 7 N 7.641802 5.253909 5.409523 4.441322 2.188839 8 N 2.555508 5.214033 7.458495 2.799409 4.384331 9 N 9.343823 12.639393 13.278576 9.056739 10.180380 10 C 7.260434 5.786911 5.977052 4.017461 2.082112 11 C 6.584009 3.949927 5.078407 3.767086 1.345143 12 C 4.072467 2.987840 5.803186 2.416293 1.449838 13 C 4.022175 2.863013 4.882997 1.405475 2.479373 14 C 2.842633 2.978217 5.882757 2.440626 3.840141 15 C 3.723286 3.831183 5.624495 2.928153 5.027475 16 C 1.734116 4.173756 7.184887 2.957816 4.272176 17 C 1.716956 6.252911 9.556498 5.014803 5.939484 18 C 2.539532 6.282319 8.831966 4.117875 5.355612 19 C 8.188708 11.525865 12.374915 8.027703 9.185494 20 C 3.984514 7.575330 9.555450 4.800537 6.068505 21 C 4.696659 8.645504 10.901196 6.118666 7.058893 22 C 6.071682 9.877506 11.715511 7.007298 7.969671 23 C 6.755360 10.156797 11.317382 6.807669 8.011315 24 C 6.293535 9.271123 10.029977 5.656563 7.155889 25 C 4.977568 7.949340 9.075859 4.519065 6.132218 26 C 5.240833 2.369252 3.620468 2.355763 2.961732 27 C 6.417436 3.621003 2.346359 2.650586 3.586585 28 C 7.575754 4.072216 1.343909 4.036258 4.584271 29 C 7.801877 3.615422 2.349614 4.946991 5.053842 30 C 6.868978 2.344341 3.607707 4.795093 4.629251 31 C 5.549115 1.353472 4.062838 3.679113 3.618506 32 H 8.065805 6.861023 6.599483 4.739276 3.123412 33 H 6.731868 3.330248 4.887691 4.255357 2.134242 34 H 4.165474 4.768259 5.749174 0.974504 3.209106 35 H 2.834440 2.249371 6.202212 3.358453 4.122657 36 H 2.452820 7.156057 10.634409 6.078513 6.864843 37 H 4.417724 8.637051 11.407160 6.614198 7.305282 38 H 6.771091 10.732150 12.757567 8.027785 8.818450 39 H 7.120634 9.729092 9.893822 5.846382 7.485984 40 H 4.918536 7.346124 8.078394 3.670573 5.633490 41 H 6.582490 4.511688 2.585895 2.263281 3.717635 42 H 8.834336 4.505983 2.589182 5.989970 6.016201 43 H 7.291885 2.556638 4.508652 5.761188 5.359204 44 H 4.094722 2.295674 6.138697 3.359560 2.079119 45 H 3.531307 3.836653 6.740429 2.705850 2.048156 46 H 4.207409 4.672450 5.544579 2.582476 5.136189 47 H 3.481084 4.401201 6.593682 3.918619 5.940823 48 H 4.619251 3.528191 4.881581 3.307365 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480463 6.441953 0.000000 9 N 9.224535 11.339857 7.628576 0.000000 10 C 1.319566 1.359512 5.768342 10.033109 0.000000 11 C 2.201648 1.320677 5.661086 11.375036 2.088874 12 C 2.435537 3.602604 3.348207 10.005487 3.474997 13 C 3.281329 4.363593 2.969773 10.016371 4.256147 14 C 4.615369 5.856764 2.477442 10.048890 5.712127 15 C 5.708741 6.853079 3.164453 10.350802 6.722559 16 C 4.747937 6.427262 1.301709 8.885662 6.007065 17 C 6.097782 8.073995 2.308076 7.753214 7.414879 18 C 5.302766 7.402019 1.381216 6.860040 6.610619 19 C 8.298168 10.464975 6.488033 1.157928 9.188557 20 C 5.691601 7.916911 2.466481 5.385886 6.925908 21 C 6.609042 8.853568 3.731779 4.830894 7.807799 22 C 7.330617 9.584858 4.877066 3.508256 8.428289 23 C 7.241302 9.463694 5.082466 2.596092 8.246573 24 C 6.413818 8.592462 4.250738 3.508548 7.414142 25 C 5.583043 7.776550 2.869320 4.832098 6.709167 26 C 3.968021 4.256249 4.434173 11.372012 4.565709 27 C 4.310787 4.309648 5.216600 11.584933 4.639546 28 C 5.374698 4.839094 6.565065 12.913624 5.453164 29 C 6.067123 5.297849 7.223615 13.977390 6.132105 30 C 5.829040 5.250585 6.683869 13.809290 6.075721 31 C 4.846780 4.747578 5.348164 12.568913 5.340428 32 H 2.099628 2.152039 6.401092 9.770130 1.080738 33 H 3.229956 2.150798 6.133846 12.303160 3.150019 34 H 3.214921 4.976148 1.978420 8.181288 4.337802 35 H 5.108554 6.101354 3.321217 10.943631 6.142851 36 H 6.974130 8.972909 3.350903 7.706310 8.280245 37 H 6.979352 9.173216 4.068964 5.637106 8.202737 38 H 8.164831 10.402355 5.836392 3.487609 9.234800 39 H 6.665403 8.738838 4.893292 3.488195 7.544933 40 H 5.159947 7.246360 2.520737 5.647889 6.256547 41 H 4.110389 4.391739 4.985091 10.808739 4.448984 42 H 7.003626 6.004550 8.298707 14.987672 6.939932 43 H 6.625821 5.928429 7.431464 14.701730 6.849046 44 H 3.264253 3.971082 4.035031 10.905900 4.128827 45 H 2.521541 4.196622 2.733660 9.136810 3.756206 46 H 5.583369 6.871563 2.968405 9.613057 6.584721 47 H 6.623828 7.853602 3.464568 10.531415 7.699819 48 H 6.029625 6.830793 4.169451 11.308844 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550137 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956860 2.518793 1.506664 2.483360 17 C 7.216289 4.762563 4.810619 3.914174 4.677920 18 C 6.680955 4.355705 4.268601 3.669742 4.344295 19 C 10.414826 8.933278 8.936879 8.922526 9.254902 20 C 7.408287 5.334110 5.287141 4.936553 5.475469 21 C 8.397389 6.367034 6.524169 6.143345 6.765253 22 C 9.284321 7.446919 7.594032 7.342820 7.879597 23 C 9.285503 7.636698 7.628364 7.536950 7.918395 24 C 8.402865 6.804512 6.607807 6.599984 6.859446 25 C 7.418400 5.607380 5.350825 5.237074 5.548798 26 C 3.205119 2.506571 1.523981 2.531170 3.006483 27 C 3.592944 3.568787 2.536969 3.623756 3.675408 28 C 4.221242 4.698803 3.806976 4.768885 4.683793 29 C 4.521297 5.054430 4.348115 5.121328 5.137413 30 C 4.214085 4.367920 3.843130 4.414492 4.679859 31 C 3.558427 3.090517 2.553829 3.112259 3.643511 32 H 3.132475 4.460901 5.181551 6.618764 7.568360 33 H 1.081514 2.856847 3.537780 4.810475 5.840036 34 H 4.349053 2.645336 1.931024 2.509583 3.071825 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138779 5.719123 5.868574 4.950109 5.679098 37 H 8.632729 6.514241 6.807164 6.304171 7.042532 38 H 10.123200 8.306599 8.554122 8.274251 8.860677 39 H 8.657837 7.269027 6.956993 7.080244 7.202124 40 H 6.865099 5.126955 4.638933 4.612763 4.771644 41 H 3.906426 3.820736 2.739676 3.875073 3.819049 42 H 5.344938 6.099451 5.431051 6.173117 6.106492 43 H 4.867167 5.044431 4.688197 5.085137 5.397052 44 H 2.736020 1.091207 2.188964 2.810534 4.234355 45 H 3.312021 1.091441 2.178587 2.765480 4.189007 46 H 6.001445 4.198232 2.769885 2.164881 1.091995 47 H 6.785701 4.710392 3.502151 2.169639 1.092015 48 H 5.788086 4.239787 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402285 3.774170 2.455046 2.421082 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236322 5.758792 10.319569 6.777484 27 C 4.886738 7.252576 6.585415 10.596391 7.417764 28 C 6.136788 8.537790 7.935464 11.943672 8.799120 29 C 6.574814 8.974338 8.560616 12.967919 9.573781 30 C 5.854498 8.179356 7.946962 12.750289 9.092483 31 C 4.506596 6.813990 6.585668 11.490531 7.752108 32 H 6.802842 8.040647 7.145073 9.018866 7.253712 33 H 5.688108 7.593654 7.199292 11.311517 8.078149 34 H 2.489308 4.244965 3.229119 7.127216 3.829819 35 H 2.120824 4.259110 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734897 2.724664 4.588569 2.160818 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597580 2.150696 41 H 4.924931 7.180517 6.337261 9.863886 6.984229 42 H 7.639952 10.041082 9.638727 13.993002 10.647195 43 H 6.488303 8.720044 8.631039 13.624669 9.850634 44 H 3.342959 5.069703 4.941455 9.816855 6.063091 45 H 2.571672 3.923348 3.505835 8.053075 4.429518 46 H 2.756884 4.791189 4.174098 8.553879 5.068597 47 H 2.695079 4.494738 4.395845 9.426918 5.581221 48 H 3.437678 5.711749 5.399167 10.229298 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429135 1.399063 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038233 9.086628 9.048504 7.955373 6.740418 27 C 8.739091 9.657151 9.422633 8.215973 7.123601 28 C 10.121000 11.043038 10.790858 9.565853 8.493957 29 C 10.854800 11.875913 11.752465 10.585762 9.433732 30 C 10.305451 11.423952 11.461799 10.391246 9.153573 31 C 8.942494 10.082146 10.175661 9.154066 7.887095 32 H 8.053722 8.509246 8.218737 7.431151 6.914235 33 H 9.089952 10.064586 10.129372 9.234865 8.168257 34 H 5.155050 6.041605 5.872898 4.756723 3.573810 35 H 6.798201 8.069746 8.394605 7.545757 6.169693 36 H 2.924854 4.245395 5.261185 5.279991 4.283671 37 H 1.084665 2.135835 3.386940 3.876055 3.403820 38 H 2.149371 1.084013 2.156818 3.409620 3.875938 39 H 3.875713 3.409777 2.155856 1.084140 2.150513 40 H 3.397695 3.875738 3.392123 2.145325 1.083807 41 H 8.326800 9.130194 8.762006 7.500270 6.509153 42 H 11.934100 12.945615 12.796047 11.609973 10.478169 43 H 11.013429 12.183984 12.307534 11.286111 10.016420 44 H 7.009669 8.170446 8.489839 7.732970 6.498115 45 H 5.364819 6.456155 6.741684 6.029243 4.846753 46 H 6.425394 7.411063 7.280352 6.125277 4.893881 47 H 6.780582 7.934243 8.075928 7.110752 5.798496 48 H 7.825677 8.926521 8.915927 7.805355 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394316 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824491 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718952 2.393299 1.384759 32 H 5.533411 5.463444 6.245016 7.015343 7.070326 33 H 3.044874 3.539213 3.907239 3.884198 3.429550 34 H 3.199745 3.616811 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021726 4.065984 36 H 7.287375 8.326565 9.605334 10.008503 9.167047 37 H 8.326573 9.166225 10.530192 11.147903 10.474836 38 H 10.060556 10.676091 12.062212 12.863693 12.365120 39 H 8.191987 8.270358 9.572107 10.686444 10.632210 40 H 5.930943 6.198321 7.549144 8.540858 8.353779 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907486 3.405921 2.145284 1.083292 2.165903 43 H 3.410215 3.874691 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969248 4.035041 45 H 3.457248 4.471187 5.688342 6.113787 5.417552 46 H 3.347460 3.694225 4.800331 5.516631 5.289999 47 H 4.007619 4.731013 5.656735 5.990204 5.435518 48 H 2.667859 3.178203 3.938756 4.281079 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971982 4.165200 0.000000 34 H 4.434405 4.966560 4.925381 0.000000 35 H 2.796665 7.125224 4.720290 3.515151 0.000000 36 H 7.805775 8.861814 8.518087 5.285652 5.201922 37 H 9.093313 8.518675 9.255000 5.684072 6.805457 38 H 11.009705 9.277772 10.904866 7.065643 8.938842 39 H 9.467693 7.466549 9.520803 5.037307 8.088517 40 H 7.143589 6.520153 7.581369 2.783072 5.628326 41 H 3.371842 5.124883 4.128229 3.185749 4.516331 42 H 3.388286 7.773740 4.646213 6.937074 6.028486 43 H 2.134549 7.863586 3.942384 6.556770 4.534120 44 H 2.799703 5.165080 2.694313 3.631151 2.580014 45 H 4.099135 4.604477 3.798626 2.526104 3.094582 46 H 4.288497 7.319817 6.177231 2.624045 3.062932 47 H 4.442078 8.545880 6.759352 3.893949 2.514806 48 H 3.111719 7.776600 5.647133 3.725487 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866611 10.172116 7.449932 5.536350 42 H 11.070715 12.230988 13.937736 11.671648 9.565969 43 H 9.655846 11.097108 13.091935 11.581330 9.260930 44 H 5.955732 7.009130 8.973044 8.261387 6.070433 45 H 4.829076 5.474628 7.277596 6.601009 4.538317 46 H 5.804384 6.861024 8.438276 6.353412 4.009259 47 H 5.388507 6.968878 8.867530 7.527519 5.133033 48 H 6.710703 8.105460 9.918227 8.070866 5.680699 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956941 2.528863 0.000000 44 H 4.484834 5.966559 4.506731 0.000000 45 H 4.552397 7.169208 6.066715 1.778069 0.000000 46 H 3.522712 6.479640 6.126795 4.755431 4.377639 47 H 4.895992 6.910689 6.020168 4.915375 4.848562 48 H 3.518288 5.183629 4.622047 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 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): 0.2358972 0.0722493 0.0650742 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924412768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2349 1316. Error on total polarization charges = 0.02056 SCF Done: E(RM062X) = -1795.33286635 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12907890D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2349 1316. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 8 New state 4 was old state 6 New state 5 was old state 2 New state 6 was old state 15 New state 7 was old state 4 New state 8 was old state 9 New state 9 was old state 22 New state 10 was old state 5 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 170 NMult 160 NNew 10 Iteration 10 Dimension 180 NMult 170 NNew 10 Iteration 11 Dimension 186 NMult 180 NNew 6 Iteration 12 Dimension 188 NMult 186 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8769 1.0920 -1.5379 7.0801 0.7849 2 -0.0431 -0.1985 0.6686 0.4883 0.0591 3 -0.1693 0.6342 -1.1138 1.6714 0.2161 4 -0.0932 -0.0924 0.0842 0.0243 0.0032 5 -0.0696 -0.0823 0.3162 0.1116 0.0155 6 0.0431 0.1036 0.0182 0.0129 0.0018 7 0.9384 -0.4898 -0.2164 1.1674 0.1678 8 0.0803 -0.2407 1.0721 1.2138 0.1767 9 -0.6383 -0.0583 0.9067 1.2329 0.1826 10 0.1432 -0.1597 0.4749 0.2715 0.0409 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3243 -0.1885 0.2654 0.2112 0.8467 2 0.0088 0.0378 -0.1259 0.0174 0.0638 3 0.0327 -0.1287 0.2271 0.0692 0.2380 4 0.0207 0.0181 -0.0164 0.0010 0.0035 5 0.0155 0.0187 -0.0683 0.0052 0.0168 6 -0.0093 -0.0225 -0.0036 0.0006 0.0019 7 -0.2102 0.1111 0.0488 0.0589 0.1820 8 -0.0184 0.0532 -0.2444 0.0629 0.1920 9 0.1475 0.0139 -0.2095 0.0659 0.1975 10 -0.0328 0.0379 -0.1122 0.0151 0.0445 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.2641 5.1945 -3.8734 2 -2.2958 -0.3740 -0.2867 3 5.0737 1.2078 -0.2763 4 -0.8319 -0.9599 -0.8021 5 -0.4893 -0.0481 0.6107 6 0.2987 0.2080 -0.2750 7 -1.4681 -4.3967 2.3298 8 -3.9602 0.0920 0.0855 9 -2.4352 2.9029 -2.0138 10 -2.1993 -0.7942 0.4971 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0194 -4.6049 8.8959 3.6848 5.8210 0.0268 2 -0.1782 1.1062 -3.5121 0.2417 -0.0238 -1.1704 3 0.9747 -3.9813 3.4188 0.1153 0.4754 2.5021 4 -0.6804 0.0715 -1.3426 0.9813 -0.3483 0.9393 5 0.1198 0.5419 -2.0324 0.3955 0.1363 -0.7406 6 -0.0552 -0.7097 -0.3799 -0.1958 -0.0875 -0.1012 7 -0.5436 2.6307 1.9662 -2.1982 -3.6113 2.3127 8 -0.3946 1.2833 -7.6501 0.0144 -0.7522 -1.9437 9 0.0472 0.8245 -6.1498 1.7804 2.0265 -2.9238 10 -0.0571 1.0050 -1.4001 -0.6204 -0.3267 -1.7164 <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 1 144.7065 72.6204 -114.0697 34.4190 89.66 2 -14.7758 70.3426 -48.5507 2.3387 89.67 3 -238.6077 289.0921 -241.8812 -63.7989 92.19 4 -25.3026 56.7919 -108.9742 -25.8283 116.49 5 -122.1856 -57.0962 9.3677 -56.6380 152.01 6 -8.2304 -2.5759 -10.6944 -7.1669 125.14 7 -132.4674 71.2522 -155.3914 -72.2022 93.01 8 33.1601 147.5780 3.1811 61.3064 86.72 9 97.2213 7.4813 223.8056 109.5028 84.62 10 -6.0578 4.7759 -41.6034 -14.2951 92.68 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 8314.0274 -4011.4399 -4212.3746 30.0710 2 -70.0435 -52.5095 135.5560 4.3343 3 607.4212 -541.7051 -217.6537 -50.6459 4 -54.8352 -62.7242 47.7334 -23.2753 5 -24.0871 -2.8006 -136.5617 -54.4831 6 -9.1023 -15.2428 3.5423 -6.9343 7 974.2199 -1522.9921 356.5266 -64.0819 8 224.8747 15.6550 -64.7898 58.5800 9 -1099.1704 119.7583 1291.1670 103.9183 10 222.7696 -89.7103 -166.9250 -11.2886 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6087 -0.2059 -0.4082 1.2228 0.8152 2 -0.0004 -0.0075 -0.0842 0.0921 0.0614 3 -0.0055 -0.0817 -0.2530 0.3402 0.2268 4 -0.0019 -0.0017 -0.0014 0.0050 0.0033 5 -0.0011 -0.0015 -0.0216 0.0242 0.0161 6 -0.0004 -0.0023 -0.0001 0.0028 0.0019 7 -0.1972 -0.0544 -0.0106 0.2622 0.1748 8 -0.0015 -0.0128 -0.2620 0.2763 0.1842 9 -0.0941 -0.0008 -0.1900 0.2849 0.1900 10 -0.0047 -0.0060 -0.0533 0.0640 0.0427 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5247 eV 274.02 nm f=0.7849 =0.000 113 -> 114 0.69101 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16658796 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 4.9398 eV 250.99 nm f=0.0591 =0.000 109 -> 114 0.45760 113 -> 115 0.41816 113 -> 116 -0.17602 113 -> 117 0.11556 113 -> 119 0.13914 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2778 eV 234.92 nm f=0.2161 =0.000 109 -> 114 0.22261 110 -> 124 0.12832 112 -> 115 0.18321 112 -> 116 0.36240 113 -> 115 -0.36268 113 -> 119 0.23181 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3229 eV 232.93 nm f=0.0032 =0.000 109 -> 114 -0.19669 110 -> 124 0.16061 112 -> 115 0.21063 112 -> 116 0.38820 113 -> 115 0.29165 113 -> 116 -0.12920 113 -> 119 -0.23113 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6806 eV 218.26 nm f=0.0155 =0.000 106 -> 115 -0.18514 106 -> 119 0.11804 107 -> 114 -0.16338 107 -> 115 -0.28326 107 -> 119 0.18920 113 -> 118 0.18578 113 -> 123 -0.16532 113 -> 125 0.16419 113 -> 130 -0.12697 113 -> 131 -0.10879 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7720 eV 214.80 nm f=0.0018 =0.000 106 -> 115 0.15160 106 -> 119 -0.10527 107 -> 114 0.12946 107 -> 115 0.24171 107 -> 119 -0.15624 113 -> 117 0.16060 113 -> 118 0.23628 113 -> 123 -0.21127 113 -> 125 0.19985 113 -> 130 -0.13168 113 -> 131 -0.11408 113 -> 136 0.11287 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8684 eV 211.27 nm f=0.1678 =0.000 108 -> 114 0.23715 109 -> 114 -0.30835 110 -> 114 0.15871 112 -> 114 -0.12505 113 -> 115 0.12389 113 -> 117 0.34659 113 -> 119 0.32468 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9424 eV 208.64 nm f=0.1767 =0.000 105 -> 115 0.11755 108 -> 114 0.40907 109 -> 114 0.11947 110 -> 114 0.20003 112 -> 114 -0.24625 113 -> 117 -0.28846 113 -> 119 -0.12355 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0471 eV 205.03 nm f=0.1826 =0.000 109 -> 114 0.21502 112 -> 114 -0.12231 113 -> 116 0.29909 113 -> 117 0.28399 113 -> 118 0.13874 113 -> 119 -0.22312 113 -> 120 0.19689 113 -> 121 -0.10767 113 -> 130 0.11854 113 -> 131 0.12049 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1552 eV 201.43 nm f=0.0409 =0.000 107 -> 114 0.10483 110 -> 115 0.20800 110 -> 116 0.34058 112 -> 114 0.11435 112 -> 115 -0.10666 112 -> 119 0.13232 112 -> 121 -0.20025 112 -> 123 0.11524 112 -> 124 -0.33830 113 -> 116 0.10936 113 -> 121 0.10457 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95009 -25.27292 -25.26572 -19.63404 -14.84738 Alpha occ. eigenvalues -- -14.78611 -14.77376 -14.76700 -14.75224 -10.64539 Alpha occ. eigenvalues -- -10.64225 -10.63595 -10.63072 -10.61679 -10.60177 Alpha occ. eigenvalues -- -10.59873 -10.59853 -10.59807 -10.59520 -10.58866 Alpha occ. eigenvalues -- -10.58459 -10.58092 -10.57732 -10.57541 -10.57502 Alpha occ. eigenvalues -- -10.57007 -10.56787 -10.56759 -10.56572 -10.56511 Alpha occ. eigenvalues -- -10.53788 -8.31474 -6.23528 -6.23319 -6.23133 Alpha occ. eigenvalues -- -1.39096 -1.38552 -1.21230 -1.17285 -1.10116 Alpha occ. eigenvalues -- -1.03561 -1.02441 -0.99644 -0.99499 -0.95998 Alpha occ. eigenvalues -- -0.93618 -0.91444 -0.90863 -0.88433 -0.87284 Alpha occ. eigenvalues -- -0.86793 -0.84678 -0.83180 -0.77479 -0.75538 Alpha occ. eigenvalues -- -0.73912 -0.73620 -0.72255 -0.72158 -0.70373 Alpha occ. eigenvalues -- -0.68955 -0.67981 -0.65235 -0.64818 -0.64093 Alpha occ. eigenvalues -- -0.63315 -0.62579 -0.61394 -0.60470 -0.59118 Alpha occ. eigenvalues -- -0.58717 -0.57971 -0.57763 -0.56144 -0.55272 Alpha occ. eigenvalues -- -0.54819 -0.54065 -0.53909 -0.53070 -0.52376 Alpha occ. eigenvalues -- -0.51652 -0.51358 -0.51110 -0.50451 -0.49971 Alpha occ. eigenvalues -- -0.49436 -0.48630 -0.48294 -0.48141 -0.47544 Alpha occ. eigenvalues -- -0.46250 -0.46062 -0.45139 -0.44635 -0.44243 Alpha occ. eigenvalues -- -0.43844 -0.43224 -0.43007 -0.42267 -0.41788 Alpha occ. eigenvalues -- -0.41615 -0.41192 -0.38352 -0.36749 -0.36329 Alpha occ. eigenvalues -- -0.36263 -0.35886 -0.35119 -0.33496 -0.33103 Alpha occ. eigenvalues -- -0.32804 -0.31014 -0.28969 Alpha virt. eigenvalues -- -0.04762 -0.01504 -0.00853 -0.00702 0.00004 Alpha virt. eigenvalues -- 0.00277 0.00401 0.00711 0.01096 0.01212 Alpha virt. eigenvalues -- 0.01361 0.01971 0.02349 0.02602 0.02636 Alpha virt. eigenvalues -- 0.02864 0.03302 0.03358 0.03877 0.04093 Alpha virt. eigenvalues -- 0.04520 0.04678 0.04986 0.05270 0.05552 Alpha virt. eigenvalues -- 0.05639 0.05707 0.05898 0.06259 0.06724 Alpha virt. eigenvalues -- 0.06982 0.07467 0.07637 0.07985 0.08128 Alpha virt. eigenvalues -- 0.08267 0.08662 0.09089 0.09307 0.09697 Alpha virt. eigenvalues -- 0.10065 0.10422 0.10613 0.10746 0.10928 Alpha virt. eigenvalues -- 0.11198 0.11520 0.11674 0.11887 0.12212 Alpha virt. eigenvalues -- 0.12442 0.12583 0.12663 0.12810 0.13109 Alpha virt. eigenvalues -- 0.13125 0.13255 0.13574 0.13729 0.13962 Alpha virt. eigenvalues -- 0.13999 0.14257 0.14291 0.14630 0.14933 Alpha virt. eigenvalues -- 0.15094 0.15194 0.15337 0.15499 0.15893 Alpha virt. eigenvalues -- 0.16102 0.16253 0.16570 0.16906 0.16950 Alpha virt. eigenvalues -- 0.16977 0.17386 0.17440 0.17785 0.18107 Alpha virt. eigenvalues -- 0.18282 0.18476 0.18627 0.18968 0.19105 Alpha virt. eigenvalues -- 0.19192 0.19486 0.19629 0.19834 0.20131 Alpha virt. eigenvalues -- 0.20433 0.20612 0.20824 0.21360 0.21447 Alpha virt. eigenvalues -- 0.21662 0.21744 0.21925 0.22390 0.22521 Alpha virt. eigenvalues -- 0.22677 0.22782 0.23272 0.23606 0.23733 Alpha virt. eigenvalues -- 0.24159 0.24250 0.24415 0.24684 0.25168 Alpha virt. eigenvalues -- 0.25340 0.25595 0.25736 0.26022 0.26332 Alpha virt. eigenvalues -- 0.26414 0.26624 0.26771 0.26941 0.27114 Alpha virt. eigenvalues -- 0.27209 0.27519 0.27921 0.28029 0.28299 Alpha virt. eigenvalues -- 0.28330 0.28470 0.28598 0.28912 0.29335 Alpha virt. eigenvalues -- 0.29542 0.29558 0.29758 0.29951 0.30222 Alpha virt. eigenvalues -- 0.30663 0.30699 0.30866 0.30914 0.31243 Alpha virt. eigenvalues -- 0.31431 0.31790 0.32253 0.32365 0.32556 Alpha virt. eigenvalues -- 0.32687 0.33358 0.33528 0.33763 0.33933 Alpha virt. eigenvalues -- 0.34543 0.34680 0.34944 0.35051 0.35415 Alpha virt. eigenvalues -- 0.35597 0.35974 0.36084 0.36614 0.36851 Alpha virt. eigenvalues -- 0.36994 0.37369 0.37674 0.38178 0.38248 Alpha virt. eigenvalues -- 0.38764 0.39276 0.39592 0.39733 0.40178 Alpha virt. eigenvalues -- 0.40488 0.40656 0.40998 0.41867 0.41996 Alpha virt. eigenvalues -- 0.42234 0.42623 0.42800 0.43310 0.43405 Alpha virt. eigenvalues -- 0.43889 0.44087 0.44212 0.44653 0.44839 Alpha virt. eigenvalues -- 0.45116 0.45457 0.46171 0.46847 0.47098 Alpha virt. eigenvalues -- 0.47217 0.47305 0.47872 0.48187 0.48672 Alpha virt. eigenvalues -- 0.48732 0.49263 0.49506 0.49641 0.49994 Alpha virt. eigenvalues -- 0.50328 0.50427 0.51118 0.51344 0.51697 Alpha virt. eigenvalues -- 0.51947 0.52090 0.52511 0.52643 0.53418 Alpha virt. eigenvalues -- 0.53476 0.54012 0.54121 0.54589 0.55088 Alpha virt. eigenvalues -- 0.55544 0.55977 0.56270 0.56608 0.56952 Alpha virt. eigenvalues -- 0.57668 0.57689 0.58427 0.58516 0.58771 Alpha virt. eigenvalues -- 0.59000 0.59422 0.60238 0.60457 0.60742 Alpha virt. eigenvalues -- 0.61206 0.61636 0.61969 0.62084 0.62238 Alpha virt. eigenvalues -- 0.62724 0.63257 0.63350 0.63926 0.64192 Alpha virt. eigenvalues -- 0.64551 0.64879 0.65114 0.65880 0.65955 Alpha virt. eigenvalues -- 0.66036 0.66479 0.66618 0.67248 0.67425 Alpha virt. eigenvalues -- 0.67911 0.68238 0.68382 0.68744 0.69240 Alpha virt. eigenvalues -- 0.69385 0.69611 0.70052 0.70345 0.70452 Alpha virt. eigenvalues -- 0.70783 0.70957 0.71766 0.71801 0.72313 Alpha virt. eigenvalues -- 0.72606 0.73034 0.73508 0.73685 0.74340 Alpha virt. eigenvalues -- 0.74386 0.75161 0.75529 0.75677 0.75986 Alpha virt. eigenvalues -- 0.76157 0.76555 0.76675 0.76998 0.77097 Alpha virt. eigenvalues -- 0.77479 0.77813 0.78346 0.78620 0.78742 Alpha virt. eigenvalues -- 0.78846 0.79229 0.79884 0.79988 0.80266 Alpha virt. eigenvalues -- 0.80557 0.81083 0.81370 0.82038 0.82122 Alpha virt. eigenvalues -- 0.82449 0.82776 0.83145 0.83442 0.83646 Alpha virt. eigenvalues -- 0.83971 0.84435 0.84651 0.84964 0.85479 Alpha virt. eigenvalues -- 0.85670 0.85961 0.86472 0.86562 0.86828 Alpha virt. eigenvalues -- 0.87469 0.87754 0.88283 0.88350 0.88906 Alpha virt. eigenvalues -- 0.89447 0.89906 0.89958 0.90443 0.90817 Alpha virt. eigenvalues -- 0.90838 0.91460 0.91628 0.91937 0.92069 Alpha virt. eigenvalues -- 0.92469 0.92583 0.92784 0.93036 0.93714 Alpha virt. eigenvalues -- 0.93918 0.94188 0.94717 0.94985 0.95619 Alpha virt. eigenvalues -- 0.95729 0.95947 0.96448 0.96871 0.97131 Alpha virt. eigenvalues -- 0.97442 0.98045 0.98172 0.98431 0.98896 Alpha virt. eigenvalues -- 0.99414 0.99791 1.00209 1.00370 1.00546 Alpha virt. eigenvalues -- 1.01078 1.01160 1.01897 1.02253 1.02494 Alpha virt. eigenvalues -- 1.02886 1.03239 1.03555 1.03876 1.04446 Alpha virt. eigenvalues -- 1.04848 1.05375 1.05660 1.05912 1.06172 Alpha virt. eigenvalues -- 1.07185 1.07681 1.07835 1.08234 1.08655 Alpha virt. eigenvalues -- 1.08975 1.09567 1.09769 1.10083 1.10744 Alpha virt. eigenvalues -- 1.11733 1.12180 1.12744 1.13003 1.13406 Alpha virt. eigenvalues -- 1.13916 1.14234 1.14547 1.15027 1.15325 Alpha virt. eigenvalues -- 1.15842 1.16835 1.17685 1.18374 1.18782 Alpha virt. eigenvalues -- 1.19274 1.19611 1.20111 1.20474 1.21201 Alpha virt. eigenvalues -- 1.21279 1.21784 1.22317 1.22715 1.23257 Alpha virt. eigenvalues -- 1.24058 1.24428 1.24595 1.25063 1.25579 Alpha virt. eigenvalues -- 1.26103 1.26792 1.27302 1.27958 1.28093 Alpha virt. eigenvalues -- 1.28954 1.29362 1.30119 1.30324 1.31262 Alpha virt. eigenvalues -- 1.31897 1.32385 1.32863 1.33604 1.34013 Alpha virt. eigenvalues -- 1.34531 1.35292 1.36561 1.36600 1.36995 Alpha virt. eigenvalues -- 1.37421 1.38285 1.38467 1.38910 1.39472 Alpha virt. eigenvalues -- 1.40067 1.41432 1.42140 1.42471 1.42724 Alpha virt. eigenvalues -- 1.43051 1.44070 1.44278 1.45079 1.45333 Alpha virt. eigenvalues -- 1.45512 1.46783 1.47122 1.47328 1.47482 Alpha virt. eigenvalues -- 1.48730 1.48927 1.49391 1.50271 1.50353 Alpha virt. eigenvalues -- 1.50811 1.51793 1.52091 1.52465 1.52520 Alpha virt. eigenvalues -- 1.53513 1.54540 1.54734 1.54988 1.55946 Alpha virt. eigenvalues -- 1.56527 1.56825 1.58034 1.58970 1.59576 Alpha virt. eigenvalues -- 1.60159 1.60395 1.61124 1.61237 1.63003 Alpha virt. eigenvalues -- 1.63352 1.64089 1.65082 1.66058 1.66819 Alpha virt. eigenvalues -- 1.67537 1.68105 1.69775 1.70253 1.70357 Alpha virt. eigenvalues -- 1.70961 1.71699 1.72317 1.73348 1.74473 Alpha virt. eigenvalues -- 1.74670 1.75517 1.75824 1.76493 1.76871 Alpha virt. eigenvalues -- 1.78223 1.79284 1.80170 1.80475 1.81617 Alpha virt. eigenvalues -- 1.82007 1.82322 1.82890 1.83972 1.84549 Alpha virt. eigenvalues -- 1.85834 1.86666 1.87305 1.88821 1.89634 Alpha virt. eigenvalues -- 1.90103 1.90673 1.91449 1.91535 1.92873 Alpha virt. eigenvalues -- 1.93230 1.94004 1.95434 1.96568 1.98176 Alpha virt. eigenvalues -- 1.99525 1.99785 2.00852 2.01921 2.02496 Alpha virt. eigenvalues -- 2.02636 2.03743 2.04277 2.04686 2.06734 Alpha virt. eigenvalues -- 2.06948 2.07264 2.07971 2.08477 2.09600 Alpha virt. eigenvalues -- 2.10930 2.11384 2.12645 2.13305 2.13759 Alpha virt. eigenvalues -- 2.14119 2.15273 2.17430 2.18093 2.18239 Alpha virt. eigenvalues -- 2.19198 2.19425 2.20572 2.21207 2.23431 Alpha virt. eigenvalues -- 2.23878 2.25757 2.26875 2.27411 2.29130 Alpha virt. eigenvalues -- 2.29530 2.31806 2.32059 2.32516 2.34145 Alpha virt. eigenvalues -- 2.34849 2.35792 2.37439 2.38177 2.39307 Alpha virt. eigenvalues -- 2.40110 2.41055 2.42641 2.42983 2.43489 Alpha virt. eigenvalues -- 2.44994 2.46854 2.47283 2.47506 2.48808 Alpha virt. eigenvalues -- 2.48943 2.50605 2.52661 2.53215 2.54372 Alpha virt. eigenvalues -- 2.54433 2.56058 2.56633 2.57532 2.58092 Alpha virt. eigenvalues -- 2.58782 2.60298 2.61293 2.62387 2.63087 Alpha virt. eigenvalues -- 2.65737 2.66538 2.67244 2.69268 2.70328 Alpha virt. eigenvalues -- 2.70525 2.71773 2.72396 2.75357 2.76346 Alpha virt. eigenvalues -- 2.79536 2.80709 2.83316 2.84559 2.86877 Alpha virt. eigenvalues -- 2.88399 2.89122 2.90318 2.90896 2.92787 Alpha virt. eigenvalues -- 2.93341 2.93857 2.94144 2.94946 2.95325 Alpha virt. eigenvalues -- 2.95624 2.96402 2.97780 2.98203 2.99563 Alpha virt. eigenvalues -- 2.99831 3.00034 3.00621 3.01903 3.02464 Alpha virt. eigenvalues -- 3.04332 3.05655 3.05765 3.07020 3.07380 Alpha virt. eigenvalues -- 3.08945 3.09918 3.11024 3.11777 3.12449 Alpha virt. eigenvalues -- 3.13399 3.14039 3.15399 3.15575 3.16513 Alpha virt. eigenvalues -- 3.17322 3.17916 3.19026 3.19730 3.20420 Alpha virt. eigenvalues -- 3.21264 3.23306 3.23602 3.24357 3.24680 Alpha virt. eigenvalues -- 3.25635 3.26754 3.28076 3.28582 3.29082 Alpha virt. eigenvalues -- 3.30570 3.30854 3.31352 3.32701 3.33486 Alpha virt. eigenvalues -- 3.34571 3.34807 3.35147 3.36256 3.36895 Alpha virt. eigenvalues -- 3.37447 3.38085 3.39425 3.39887 3.40563 Alpha virt. eigenvalues -- 3.40767 3.41524 3.41654 3.41952 3.42381 Alpha virt. eigenvalues -- 3.43146 3.43933 3.45331 3.45524 3.46468 Alpha virt. eigenvalues -- 3.46559 3.46919 3.47595 3.48352 3.49161 Alpha virt. eigenvalues -- 3.49544 3.50031 3.50526 3.51219 3.51730 Alpha virt. eigenvalues -- 3.51879 3.53163 3.53622 3.54828 3.55118 Alpha virt. eigenvalues -- 3.55717 3.56298 3.56756 3.57542 3.58667 Alpha virt. eigenvalues -- 3.59153 3.59524 3.59982 3.60322 3.60824 Alpha virt. eigenvalues -- 3.61017 3.61598 3.61972 3.62628 3.63342 Alpha virt. eigenvalues -- 3.63709 3.63847 3.64339 3.65112 3.65492 Alpha virt. eigenvalues -- 3.66150 3.66693 3.67318 3.68297 3.68619 Alpha virt. eigenvalues -- 3.69209 3.69715 3.70358 3.70776 3.71779 Alpha virt. eigenvalues -- 3.72484 3.72845 3.72988 3.73582 3.74306 Alpha virt. eigenvalues -- 3.74573 3.75990 3.76576 3.77406 3.77946 Alpha virt. eigenvalues -- 3.78605 3.78802 3.80545 3.81352 3.82052 Alpha virt. eigenvalues -- 3.82605 3.83760 3.85044 3.85918 3.86676 Alpha virt. eigenvalues -- 3.87007 3.88255 3.88719 3.89392 3.89742 Alpha virt. eigenvalues -- 3.90781 3.91116 3.92455 3.93062 3.94194 Alpha virt. eigenvalues -- 3.94366 3.96424 3.97620 3.98831 4.00296 Alpha virt. eigenvalues -- 4.01594 4.03013 4.03627 4.04242 4.05765 Alpha virt. eigenvalues -- 4.06799 4.07014 4.07552 4.08181 4.08592 Alpha virt. eigenvalues -- 4.09468 4.10084 4.12073 4.13670 4.14044 Alpha virt. eigenvalues -- 4.14156 4.14818 4.15606 4.17163 4.18121 Alpha virt. eigenvalues -- 4.18326 4.20926 4.21218 4.22423 4.23104 Alpha virt. eigenvalues -- 4.25628 4.26737 4.32678 4.34017 4.34972 Alpha virt. eigenvalues -- 4.36328 4.39884 4.43257 4.43948 4.50966 Alpha virt. eigenvalues -- 4.52887 4.53201 4.56166 4.56991 4.59735 Alpha virt. eigenvalues -- 4.67670 4.68730 4.71253 4.79841 4.80183 Alpha virt. eigenvalues -- 4.81130 4.81840 4.81979 4.88686 4.89875 Alpha virt. eigenvalues -- 4.90509 4.94873 4.97925 5.00675 5.03651 Alpha virt. eigenvalues -- 5.03971 5.06089 5.09038 5.09256 5.09562 Alpha virt. eigenvalues -- 5.10951 5.12882 5.14336 5.15970 5.16371 Alpha virt. eigenvalues -- 5.20212 5.21512 5.24636 5.27760 5.28751 Alpha virt. eigenvalues -- 5.32325 5.33939 5.37691 5.43972 5.45497 Alpha virt. eigenvalues -- 5.49281 5.52833 5.60400 5.62353 5.70838 Alpha virt. eigenvalues -- 5.78369 5.78872 5.94104 6.04544 6.50746 Alpha virt. eigenvalues -- 6.58729 6.65404 6.77135 6.91400 6.98461 Alpha virt. eigenvalues -- 6.99087 7.11210 7.15958 7.26258 7.48695 Alpha virt. eigenvalues -- 8.15355 8.16316 8.16792 8.19831 8.20219 Alpha virt. eigenvalues -- 8.24485 8.24718 8.25396 8.27535 8.28611 Alpha virt. eigenvalues -- 8.29762 8.30499 8.30634 8.32228 8.32694 Alpha virt. eigenvalues -- 8.35384 8.37819 8.38459 8.39717 8.40127 Alpha virt. eigenvalues -- 8.40582 8.41267 8.43123 8.43959 8.44549 Alpha virt. eigenvalues -- 8.45720 8.46435 8.47958 8.48813 8.50618 Alpha virt. eigenvalues -- 8.54795 8.55058 8.56462 8.57990 8.61085 Alpha virt. eigenvalues -- 8.62513 8.63801 8.64216 8.66029 8.67657 Alpha virt. eigenvalues -- 8.68879 8.69452 8.71015 8.72727 8.72985 Alpha virt. eigenvalues -- 8.75733 8.78068 8.79791 8.82051 8.84518 Alpha virt. eigenvalues -- 8.88490 8.90999 9.10156 9.16921 9.20798 Alpha virt. eigenvalues -- 9.22907 9.26530 9.29415 9.50938 9.58531 Alpha virt. eigenvalues -- 9.75237 9.79843 17.54189 17.93512 18.04440 Alpha virt. eigenvalues -- 23.79390 23.82755 23.94605 23.99858 24.06497 Alpha virt. eigenvalues -- 24.08764 24.10363 24.10942 24.11913 24.14027 Alpha virt. eigenvalues -- 24.15097 24.15474 24.16865 24.18782 24.22084 Alpha virt. eigenvalues -- 24.24175 24.25834 24.26830 24.27928 24.32196 Alpha virt. eigenvalues -- 24.33133 24.36827 35.70887 35.72251 35.82399 Alpha virt. eigenvalues -- 35.84378 35.96195 50.29169 67.00877 67.05063 Alpha virt. eigenvalues -- 189.68977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.293877 -0.005705 0.000005 0.018459 -0.013271 -0.005688 2 F -0.005705 9.227250 0.000174 -0.003875 -0.002199 -0.002073 3 F 0.000005 0.000174 9.311409 0.002676 0.000583 0.000140 4 O 0.018459 -0.003875 0.002676 8.256604 0.053118 -0.055280 5 N -0.013271 -0.002199 0.000583 0.053118 6.692402 -0.128713 6 N -0.005688 -0.002073 0.000140 -0.055280 -0.128713 7.336264 7 N 0.000420 -0.000413 0.001171 -0.004599 0.028241 -0.015990 8 N -0.290335 -0.000308 -0.000019 0.026711 -0.002821 0.001341 9 N 0.000045 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.003680 -0.002250 0.001234 0.013574 -0.026048 0.268909 11 C -0.012429 -0.006290 -0.013880 -0.027270 0.228102 -0.235819 12 C 0.240776 -0.051486 0.000770 -0.015978 -0.381839 -0.235780 13 C -0.048581 -0.096647 -0.028086 0.267710 -0.150132 0.058440 14 C 0.221921 -0.020796 0.004809 -0.081013 0.016469 -0.073530 15 C -0.174201 -0.028859 -0.003179 0.079487 -0.010253 0.005907 16 C -0.797565 0.025264 0.000209 0.011170 0.010350 -0.033846 17 C -2.633374 -0.002899 -0.000002 -0.051920 0.012730 0.015929 18 C 2.114380 0.005243 0.000006 -0.006805 0.010307 -0.018139 19 C -0.013140 -0.000000 -0.000000 -0.000251 -0.000177 0.000154 20 C 0.275663 -0.000088 -0.000001 0.001141 -0.002321 0.002931 21 C -0.206779 -0.000053 -0.000000 -0.000954 -0.000290 0.002480 22 C -0.020932 -0.000003 -0.000000 0.001509 -0.000865 0.000878 23 C -0.029770 -0.000001 0.000000 0.000193 -0.000814 0.000384 24 C -0.042196 0.000003 0.000001 -0.003345 0.001386 -0.001399 25 C 0.285040 0.000154 -0.000001 0.025828 -0.002141 -0.008235 26 C -0.093881 -0.007654 -0.065039 -0.083369 0.026647 0.191841 27 C 0.023317 0.013345 -0.038202 -0.095034 0.136255 0.081494 28 C 0.018309 -0.006396 0.297478 0.044977 0.038857 -0.014559 29 C -0.006379 0.068064 -0.196901 0.030480 0.019955 0.016906 30 C -0.026128 -0.005197 0.035329 -0.003575 0.037233 -0.017593 31 C -0.103744 0.163042 0.011624 -0.034433 0.093508 0.011055 32 H 0.000253 -0.000050 -0.000039 0.000816 0.023514 -0.055535 33 H -0.000019 0.002515 -0.001889 -0.003525 -0.079797 0.001805 34 H 0.013851 -0.001593 0.000494 0.034906 -0.076717 0.102192 35 H -0.159394 0.015715 0.000102 -0.013430 -0.004939 -0.008553 36 H -0.199411 -0.000046 -0.000000 -0.000077 -0.000789 0.000625 37 H 0.010960 0.000003 0.000000 -0.000280 0.000306 -0.000237 38 H 0.000608 -0.000000 -0.000000 0.000024 0.000001 0.000016 39 H 0.000083 0.000000 0.000000 -0.000277 -0.000057 0.000327 40 H 0.003573 0.000052 -0.000011 0.005892 0.003734 -0.006425 41 H -0.001412 -0.001162 -0.021467 -0.003747 0.006223 -0.010871 42 H 0.000015 -0.001280 -0.011529 -0.000270 0.000051 -0.000153 43 H 0.000856 -0.018382 -0.000936 0.000027 -0.001003 0.000114 44 H -0.002053 -0.000569 -0.000054 0.009803 0.019653 -0.009138 45 H -0.059271 -0.002255 0.000032 -0.021453 -0.065414 0.020485 46 H -0.001661 -0.001754 0.000585 -0.019596 -0.003338 0.002113 47 H 0.010356 0.000220 -0.000174 -0.001370 -0.000554 0.000129 48 H -0.000612 0.002593 -0.001397 0.008715 0.001418 -0.001057 7 8 9 10 11 12 1 S 0.000420 -0.290335 0.000045 0.003680 -0.012429 0.240776 2 F -0.000413 -0.000308 -0.000000 -0.002250 -0.006290 -0.051486 3 F 0.001171 -0.000019 0.000000 0.001234 -0.013880 0.000770 4 O -0.004599 0.026711 0.000000 0.013574 -0.027270 -0.015978 5 N 0.028241 -0.002821 0.000000 -0.026048 0.228102 -0.381839 6 N -0.015990 0.001341 -0.000000 0.268909 -0.235819 -0.235780 7 N 6.899188 -0.000109 0.000000 0.283072 0.177329 0.067150 8 N -0.000109 7.027554 0.000023 0.001733 0.005592 0.160106 9 N 0.000000 0.000023 6.989640 0.000000 0.000000 -0.000001 10 C 0.283072 0.001733 0.000000 5.273872 -0.314212 -0.036124 11 C 0.177329 0.005592 0.000000 -0.314212 6.614958 -1.171328 12 C 0.067150 0.160106 -0.000001 -0.036124 -1.171328 14.325890 13 C -0.000061 0.092799 -0.000011 -0.051509 0.323235 -2.356992 14 C 0.007261 -0.357920 0.000019 -0.020499 -0.056043 0.777043 15 C 0.001255 0.140925 -0.000000 0.002285 -0.010762 -0.315607 16 C 0.002947 0.441667 -0.000123 -0.013765 0.016548 0.331138 17 C -0.000483 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0.025559 0.003504 0.000044 18 C 0.027531 -0.010484 -0.007638 0.029363 0.000722 -0.000033 19 C 0.025607 -0.062991 -0.038242 0.013425 0.000019 0.000000 20 C -0.060751 0.053883 0.029237 -0.046079 -0.000875 -0.000001 21 C 0.352165 -0.020121 -0.005506 -0.021091 0.000190 0.000000 22 C -0.018191 0.289539 0.026398 -0.026956 -0.000094 0.000000 23 C -0.007935 0.032111 0.021415 -0.031819 -0.000243 -0.000000 24 C -0.008858 0.016492 0.319154 0.018001 -0.000280 -0.000000 25 C 0.000833 -0.008490 -0.054224 0.347875 -0.000194 -0.000009 26 C 0.001215 -0.000062 0.000071 0.006229 -0.013956 -0.006880 27 C 0.000347 -0.000017 0.000048 -0.002469 0.416395 0.020245 28 C 0.000010 -0.000000 -0.000003 -0.000564 -0.086698 -0.055800 29 C 0.000003 0.000000 0.000003 -0.000112 -0.033491 0.336961 30 C 0.000018 -0.000001 -0.000001 0.000147 0.016349 -0.021341 31 C 0.000150 -0.000008 0.000012 0.001441 0.014652 -0.000891 32 H -0.000021 0.000005 -0.000003 -0.000080 -0.000466 0.000003 33 H -0.000006 0.000000 0.000003 -0.000134 -0.001584 0.000070 34 H -0.000907 0.000129 0.000991 -0.033422 -0.032607 -0.000252 35 H -0.000300 -0.000002 0.000002 -0.003043 -0.000813 -0.000361 36 H -0.039062 0.002389 -0.000190 -0.000293 0.000090 0.000001 37 H 0.588100 -0.008343 0.001137 -0.003327 0.000009 -0.000000 38 H -0.008343 0.519335 -0.001620 0.001593 -0.000002 0.000000 39 H 0.001137 -0.001620 0.517180 -0.010159 -0.000015 -0.000000 40 H -0.003327 0.001593 -0.010159 0.607907 0.001409 0.000006 41 H 0.000009 -0.000002 -0.000015 0.001409 0.552348 0.002594 42 H -0.000000 0.000000 -0.000000 0.000006 0.002594 0.529641 43 H 0.000000 -0.000000 -0.000000 0.000003 -0.000044 0.013630 44 H 0.000340 -0.000017 0.000014 0.000583 0.000092 -0.000408 45 H 0.000586 -0.000162 -0.000183 -0.002546 -0.004368 -0.000184 46 H 0.000447 -0.000048 0.000298 -0.007475 -0.001119 -0.000096 47 H -0.000518 0.000045 -0.000051 0.001860 -0.000095 0.000133 48 H 0.000028 -0.000001 -0.000011 0.000459 -0.002070 -0.000558 43 44 45 46 47 48 1 S 0.000856 -0.002053 -0.059271 -0.001661 0.010356 -0.000612 2 F -0.018382 -0.000569 -0.002255 -0.001754 0.000220 0.002593 3 F -0.000936 -0.000054 0.000032 0.000585 -0.000174 -0.001397 4 O 0.000027 0.009803 -0.021453 -0.019596 -0.001370 0.008715 5 N -0.001003 0.019653 -0.065414 -0.003338 -0.000554 0.001418 6 N 0.000114 -0.009138 0.020485 0.002113 0.000129 -0.001057 7 N 0.000019 -0.006344 0.005149 -0.000058 0.000072 0.000263 8 N -0.000140 0.010298 -0.026173 -0.007946 0.002883 0.006547 9 N 0.000000 -0.000000 -0.000004 0.000001 0.000000 -0.000000 10 C -0.000286 -0.001019 -0.025104 -0.001574 0.000303 0.001260 11 C 0.001871 0.048627 0.008200 0.004992 -0.001044 -0.008501 12 C -0.001200 0.316144 0.214231 -0.015001 -0.036173 0.019492 13 C 0.010663 -0.137922 0.037914 -0.034621 -0.024919 0.031121 14 C -0.004116 0.026537 0.015407 0.032335 -0.085825 -0.159608 15 C 0.003181 -0.000182 -0.065120 0.289578 0.546450 0.473487 16 C -0.002566 0.010628 0.081750 0.012884 -0.002579 -0.072791 17 C -0.000104 -0.007061 0.024506 -0.014566 0.004969 -0.006311 18 C -0.000333 -0.007606 -0.034572 -0.002612 -0.016322 -0.000184 19 C 0.000000 0.000090 0.001171 0.000122 -0.000097 0.000011 20 C -0.000014 -0.002738 0.008845 -0.002187 -0.000981 0.002779 21 C -0.000009 -0.002122 -0.002619 0.002641 -0.001819 0.000313 22 C -0.000000 -0.000500 -0.001703 0.000703 -0.000133 0.000106 23 C 0.000000 0.000115 0.004931 0.001182 -0.000701 -0.000014 24 C 0.000003 0.001568 0.002667 0.000106 0.000268 -0.001327 25 C 0.000016 0.004057 -0.007830 0.009543 -0.001600 -0.002151 26 C 0.038409 -0.044803 -0.006086 0.029501 0.012568 0.019439 27 C -0.003299 0.006698 0.012143 0.024510 -0.005319 0.013133 28 C -0.012188 -0.002966 0.006427 0.001208 -0.007558 -0.014600 29 C -0.043879 0.005981 -0.000316 -0.002391 0.002259 0.012960 30 C 0.286380 0.070727 -0.024734 -0.002203 0.004947 0.016395 31 C -0.012188 0.049279 -0.043217 -0.014070 0.012235 0.052738 32 H -0.000054 0.001992 -0.004188 -0.000155 0.000014 0.000055 33 H -0.000287 -0.030412 0.018923 0.000464 -0.000340 -0.001120 34 H -0.000016 -0.006365 0.034872 0.009786 0.002620 -0.000635 35 H -0.005112 -0.031703 0.037118 0.017568 -0.036762 -0.029100 36 H -0.000005 -0.000867 -0.002587 -0.000776 0.001584 -0.000441 37 H 0.000000 0.000340 0.000586 0.000447 -0.000518 0.000028 38 H -0.000000 -0.000017 -0.000162 -0.000048 0.000045 -0.000001 39 H -0.000000 0.000014 -0.000183 0.000298 -0.000051 -0.000011 40 H 0.000003 0.000583 -0.002546 -0.007475 0.001860 0.000459 41 H -0.000044 0.000092 -0.004368 -0.001119 -0.000095 -0.002070 42 H 0.013630 -0.000408 -0.000184 -0.000096 0.000133 -0.000558 43 H 0.545006 -0.001912 0.000392 0.000323 0.000127 -0.001378 44 H -0.001912 0.616372 -0.128001 -0.003115 0.001609 0.002536 45 H 0.000392 -0.128001 0.695431 0.007409 -0.006221 -0.004598 46 H 0.000323 -0.003115 0.007409 0.547687 -0.035553 -0.050666 47 H 0.000127 0.001609 -0.006221 -0.035553 0.469799 -0.000281 48 H -0.001378 0.002536 -0.004598 -0.050666 -0.000281 0.518974 Mulliken charges: 1 1 S -0.588517 2 F -0.253352 3 F -0.286026 4 O -0.362096 5 N 0.493447 6 N -0.184246 7 N -0.390210 8 N 0.057429 9 N -0.316608 10 C 0.178541 11 C 0.038753 12 C -0.848922 13 C -0.445666 14 C -0.294929 15 C -0.840388 16 C 0.937958 17 C 0.438318 18 C -0.396475 19 C -0.690501 20 C 0.613909 21 C -0.223022 22 C -0.307969 23 C 0.830232 24 C -0.496918 25 C 0.019763 26 C 0.212165 27 C -0.199499 28 C -0.015731 29 C -0.128777 30 C -0.235962 31 C 0.276014 32 H 0.111918 33 H 0.107313 34 H 0.422042 35 H 0.266002 36 H 0.153905 37 H 0.140477 38 H 0.188644 39 H 0.205542 40 H 0.101857 41 H 0.187021 42 H 0.198963 43 H 0.208430 44 H 0.224134 45 H 0.300319 46 H 0.226591 47 H 0.191538 48 H 0.174591 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.588517 2 F -0.253352 3 F -0.286026 4 O 0.059946 5 N 0.493447 6 N -0.184246 7 N -0.390210 8 N 0.057429 9 N -0.316608 10 C 0.290459 11 C 0.146066 12 C -0.324469 13 C -0.445666 14 C -0.028927 15 C -0.247668 16 C 0.937958 17 C 0.592222 18 C -0.396475 19 C -0.690501 20 C 0.613909 21 C -0.082545 22 C -0.119325 23 C 0.830232 24 C -0.291376 25 C 0.121620 26 C 0.212165 27 C -0.012478 28 C -0.015731 29 C 0.070186 30 C -0.027533 31 C 0.276014 Electronic spatial extent (au): = 99957.2785 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0539 Y= 0.8971 Z= -3.0368 Tot= 12.4629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.2446 YY= -195.1132 ZZ= -236.6728 XY= -99.2392 XZ= -89.0960 YZ= -3.8071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4323 YY= 16.5636 ZZ= -24.9959 XY= -99.2392 XZ= -89.0960 YZ= -3.8071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.5282 YYY= -5125.2597 ZZZ= -3982.4983 XYY= -1027.5555 XXY= -1697.6339 XXZ= -1216.8352 XZZ= -998.8472 YZZ= -1562.5270 YYZ= -1184.9437 XYZ= -557.4603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.0047 YYYY= -94337.6818 ZZZZ= -60267.3816 XXXY= -2256.2061 XXXZ= -2819.0918 YYYX= -11981.4158 YYYZ= -27090.5304 ZZZX= -12471.1313 ZZZY= -24122.1584 XXYY= -16337.3078 XXZZ= -10957.1585 YYZZ= -21744.5509 XXYZ= -8441.9676 YYXZ= -4919.6724 ZZXY= -5432.8086 N-N= 3.126892441277D+03 E-N=-1.046052351772D+04 KE= 1.789523372994D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\24-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0 ,1\S,0,-2.963047,7.947542,6.664976\F,0,-2.011437,10.80316,2.88971\F,0, 2.350526,9.529335,-0.057316\O,0,1.107024,8.41069,4.442316\N,0,1.134131 ,11.170777,5.057475\N,0,2.182753,10.901529,5.860797\N,0,2.701589,12.55 5786,4.412616\N,0,-0.483076,7.355947,6.490679\N,0,3.712701,4.22489,12. 039292\C,0,3.095453,11.756199,5.439166\C,0,1.462061,12.15311,4.19905\C ,0,-0.086761,10.392974,5.137944\C,0,-0.044987,9.172825,4.18274\C,0,-1. 33025,8.307986,4.366147\C,0,-1.303596,7.079404,3.446992\C,0,-1.463265, 7.860869,5.798777\C,0,-2.194695,7.255983,8.035859\C,0,-0.876003,7.0131 51,7.769685\C,0,2.938082,4.698197,11.320443\C,0,0.10747,6.424419,8.696 816\C,0,-0.142986,6.371983,10.074298\C,0,0.77961,5.803766,10.93839\C,0 ,1.975764,5.285694,10.427635\C,0,2.242391,5.340172,9.055294\C,0,1.3101 6,5.907478,8.199258\C,0,0.061125,9.664453,2.744143\C,0,1.175343,9.3531 17,1.965873\C,0,1.265916,9.842405,0.671862\C,0,0.286742,10.640929,0.10 3435\C,0,-0.829753,10.957567,0.87087\C,0,-0.92016,10.46749,2.162849\H, 0,4.075906,11.809006,5.890738\H,0,0.77433,12.537254,3.458015\H,0,0.973 661,7.975167,5.303822\H,0,-2.195495,8.928286,4.118791\H,0,-2.751207,7. 051496,8.938421\H,0,-1.057072,6.792543,10.47936\H,0,0.584409,5.766306, 12.004025\H,0,3.17137,4.9374,8.667824\H,0,1.50579,5.947162,7.133992\H, 0,1.965636,8.736293,2.373691\H,0,0.400121,11.00253,-0.911411\H,0,-1.62 9011,11.578383,0.483639\H,0,-0.935051,11.038173,4.903731\H,0,-0.171284 ,10.052961,6.171622\H,0,-0.415678,6.478951,3.655584\H,0,-2.191472,6.46 5237,3.611226\H,0,-1.283137,7.386036,2.398819\\Version=ES64L-G16RevA.0 3\HF=-1795.3328663\RMSD=4.798e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 2 days 7 hours 24 minutes 57.4 seconds. Elapsed time: 0 days 13 hours 52 minutes 32.7 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 24 09:29:51 2024.