Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_methanol_UV.com Output=isavuconazole_2113413_PBE1PBE_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-26522.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= 26524. 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 4-Apr-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_PBE1PBE_methanol_UV.chk ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=m ethanol) ---------------------------------------------------------------------- 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=3,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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; ----------------------------------------- isavuconazole_2113413_PBE1PBE_methanol_UV ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.20064 5.35708 7.72268 F -0.35034 7.41766 1.47076 F 2.95303 10.14958 4.81395 O 2.73053 5.92554 5.04779 H 1.78588 5.73243 4.98042 N 5.15777 6.08863 1.63112 N 4.90591 8.15035 2.5251 N 4.74608 7.19932 3.47054 N 1.88308 7.72762 8.74628 N -0.10588 9.14719 15.94216 C 5.15122 7.43404 1.44393 C 4.89457 5.98024 2.92017 C 4.41474 7.54896 4.82799 C 2.91506 7.317 5.13523 C 2.0146 8.09447 4.12352 C 1.19386 7.39105 3.2367 C 0.43359 8.10535 2.3234 C 0.41662 9.50091 2.30742 C 1.25634 10.19834 3.16084 C 2.04556 9.48627 4.02451 C 2.56344 7.84209 6.47101 C 2.20655 7.12162 7.59347 C 1.76903 5.50459 9.3406 C 1.64303 6.85117 9.72554 C 1.27053 7.32097 11.06831 C 1.06941 6.42782 12.12863 C 0.71534 6.89333 13.38477 C 0.55809 8.26911 13.59589 C 0.75891 9.17161 12.54247 C 1.11223 8.69575 11.29122 C 0.19197 8.75336 14.89024 H 5.33879 7.90089 0.48626 H 4.80397 5.06757 3.49106 H 1.1687 6.3083 3.19912 H -0.29978 9.99615 1.65142 H 2.57759 8.92012 6.5962 H 1.61828 4.62156 9.94718 H 1.19064 5.35952 11.98707 H 0.56137 6.19775 14.2022 H 0.63679 10.23614 12.70973 H 1.26896 9.38541 10.46956 H 4.66868 8.59715 4.97009 H 4.99963 6.93202 5.51444 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417659 1.470764 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730527 5.925536 5.047786 5 1 0 1.785876 5.732428 4.980421 6 7 0 5.157765 6.088627 1.631122 7 7 0 4.905910 8.150346 2.525099 8 7 0 4.746084 7.199320 3.470543 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942157 11 6 0 5.151223 7.434039 1.443927 12 6 0 4.894565 5.980236 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123519 16 6 0 1.193857 7.391049 3.236697 17 6 0 0.433593 8.105348 2.323396 18 6 0 0.416620 9.500909 2.307421 19 6 0 1.256343 10.198344 3.160842 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563438 7.842088 6.471009 22 6 0 2.206553 7.121616 7.593471 23 6 0 1.769029 5.504591 9.340602 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069414 6.427816 12.128634 27 6 0 0.715339 6.893326 13.384766 28 6 0 0.558094 8.269108 13.595887 29 6 0 0.758907 9.171610 12.542472 30 6 0 1.112227 8.695748 11.291222 31 6 0 0.191974 8.753363 14.890237 32 1 0 5.338793 7.900891 0.486262 33 1 0 4.803965 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199125 35 1 0 -0.299781 9.996152 1.651416 36 1 0 2.577587 8.920122 6.596197 37 1 0 1.618283 4.621557 9.947181 38 1 0 1.190639 5.359522 11.987072 39 1 0 0.561365 6.197748 14.202204 40 1 0 0.636785 10.236143 12.709733 41 1 0 1.268955 9.385412 10.469563 42 1 0 4.668681 8.597145 4.970090 43 1 0 4.999632 6.932021 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810788 5.668441 5.610933 4.194243 4.765954 7 N 6.491199 5.410784 3.612409 4.005748 4.648607 8 N 5.287135 5.479078 3.704565 2.858792 3.632401 9 N 2.601544 7.616909 4.740660 4.200533 4.262850 10 N 9.340491 14.576429 11.584415 11.709466 11.636108 11 C 7.241715 5.501650 4.854199 4.595993 5.169897 12 C 5.541626 5.628141 4.973867 3.035257 3.737643 13 C 4.252741 5.830450 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362373 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790901 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810407 18 C 7.048339 2.372372 3.624479 5.064292 4.818842 19 C 6.718624 3.629049 2.369367 4.898027 4.851358 20 C 5.545333 4.067068 1.373577 3.767637 3.882333 21 C 2.805987 5.802816 2.867427 2.393043 2.697614 22 C 1.769269 6.641752 4.177502 2.861061 2.989121 23 C 1.680987 8.371732 6.593053 4.419269 4.366162 24 C 2.560208 8.510922 6.059649 4.890892 4.877309 25 C 3.989391 9.733936 7.067454 6.350244 6.312804 26 C 4.673176 10.797485 8.420459 7.290404 7.217606 27 C 6.051891 11.973055 9.437655 8.631503 8.551418 28 C 6.758137 12.188881 9.294854 9.125888 9.064681 29 C 6.313447 11.264523 8.093248 8.402059 8.370618 30 C 5.006579 10.010694 6.888921 7.019506 7.004376 31 C 8.181891 13.496683 10.540608 10.550578 10.481938 32 H 8.287625 5.793872 5.429303 5.613607 6.125595 33 H 4.976716 6.014262 5.568014 2.731050 3.430610 34 H 4.736274 2.554480 4.532870 2.450178 1.971181 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755837 6.090993 2.197482 3.374687 3.660455 37 H 2.414236 9.140202 7.660981 5.190522 5.092232 38 H 4.382367 10.826046 8.803655 7.130590 7.041770 39 H 6.736332 12.822205 10.463094 9.411840 9.314356 40 H 7.149936 11.628959 8.228966 9.037174 9.019209 41 H 4.963955 9.352676 5.950296 6.595650 6.613787 42 H 4.915891 6.231132 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877103 2.525789 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187828 1.350503 0.000000 9 N 8.002202 6.929589 6.025713 0.000000 10 N 15.552057 14.357198 13.523198 7.599465 0.000000 11 C 1.358388 1.319927 2.080001 8.005698 15.516786 12 C 1.320105 2.205808 1.345778 6.787180 14.304058 13 C 3.592297 2.430269 1.440378 4.668424 12.104342 14 C 4.337903 3.386848 2.477434 3.777991 11.369490 15 C 4.484970 3.304201 2.947658 4.639154 12.053416 16 C 4.470653 3.855158 3.565075 5.562712 12.891938 17 C 5.183069 4.477089 4.553505 6.595232 13.669203 18 C 5.880434 4.693094 5.039288 6.837684 13.649327 19 C 5.869490 4.232943 4.611762 6.139573 12.896611 20 C 5.192120 3.494931 3.581879 5.041262 12.115031 21 C 5.764518 4.599174 3.765620 2.377566 9.926287 22 C 6.732483 5.833799 4.842911 1.341949 8.896676 23 C 8.441606 7.955572 6.796511 2.303928 7.769450 24 C 8.857450 8.011279 6.991075 1.335947 6.853958 25 C 10.280559 9.321502 8.355861 2.435663 5.383672 26 C 11.270644 10.483973 9.437990 3.713744 4.829004 27 C 12.590903 11.707833 10.706650 4.855437 3.506361 28 C 13.002579 11.894535 11.009373 5.056436 2.591693 29 C 12.161920 10.889829 10.103831 4.214261 3.508034 30 C 10.792636 9.567362 8.752556 2.829885 4.828952 31 C 14.407083 13.246942 12.392110 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151072 3.232179 2.132633 6.574546 13.992126 34 H 4.291801 4.220687 3.696658 5.770241 13.117496 35 H 6.712226 5.591917 6.049152 7.761969 14.317249 36 H 6.271097 4.752629 4.175315 2.554846 9.726227 37 H 9.156258 8.851449 7.640343 3.340645 7.706741 38 H 11.113747 10.541388 9.410489 4.073098 5.627621 39 H 13.385474 12.611205 11.562161 5.818471 3.488823 40 H 12.663995 11.238449 10.557995 4.853345 3.490833 41 H 10.203415 8.824247 8.115153 2.468837 5.647671 42 H 4.204827 2.496776 2.051474 4.772337 11.978531 43 H 3.976990 3.229433 2.076833 4.559674 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087755 0.000000 13 C 3.465180 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560184 1.561687 0.000000 16 C 4.344723 3.973137 3.596001 2.563682 1.398169 17 C 4.845632 4.977200 4.736251 3.832180 2.395859 18 C 5.237751 5.729101 5.113544 4.359839 2.798179 19 C 5.075359 5.575573 4.446807 3.866745 2.434742 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668747 4.637788 2.492542 1.477721 2.423970 22 C 6.825363 5.510704 3.564634 2.565755 3.608859 23 C 8.804515 7.156613 5.616308 4.720524 5.829730 24 C 9.012894 7.592364 5.670565 4.786020 5.750350 25 C 10.377929 9.017949 6.991404 6.156783 7.027242 26 C 11.482013 9.981375 8.108490 7.287299 8.231220 27 C 12.749630 11.305191 9.345260 8.548280 9.428761 28 C 13.017846 11.747968 9.605644 8.834280 9.585283 29 C 12.061894 10.948843 8.689729 7.934469 8.579962 30 C 10.717958 9.578859 7.348138 6.561050 7.249260 31 C 14.392290 13.156253 10.978671 10.229295 10.939758 32 H 1.081784 3.132121 4.452899 5.275256 4.931265 33 H 3.148257 1.080315 2.845372 3.366180 4.164457 34 H 4.495388 3.750671 3.837866 2.795670 2.181849 35 H 6.026684 6.687194 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895132 2.195066 2.666981 37 H 9.627931 7.871395 6.526561 5.665853 6.792147 38 H 11.451976 9.813918 8.151132 7.331648 8.366262 39 H 13.615023 12.087520 10.224980 9.434118 10.358057 40 H 12.455935 11.492471 9.144169 8.431193 8.955902 41 H 10.017084 9.040661 6.715349 5.953410 6.518802 42 H 3.744261 3.331875 1.087831 2.177436 2.830815 43 H 4.104150 2.765344 1.092667 2.153470 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432932 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394989 2.720136 2.366861 1.369609 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066895 5.478810 4.284273 23 C 6.414609 7.601875 8.201537 7.777120 6.647636 24 C 6.526740 7.604438 7.972060 7.378916 6.293454 25 C 7.832306 8.819824 9.068326 8.414725 7.409749 26 C 8.944822 9.968003 10.311463 9.730011 8.716871 27 C 10.171529 11.131140 11.384037 10.758460 9.803430 28 C 10.415757 11.274368 11.356356 10.634833 9.762444 29 C 9.484568 10.279701 10.246066 9.450746 8.620335 30 C 8.159919 9.012825 9.046592 8.269319 7.368932 31 C 11.775596 12.585857 12.607004 11.865899 11.047035 32 H 5.000533 5.241932 5.486754 5.394262 5.087044 33 H 4.300713 5.449008 6.348566 6.246559 5.236245 34 H 1.083691 2.129942 3.399043 3.891218 3.398470 35 H 3.395678 2.136477 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837426 3.896306 2.686478 37 H 7.271920 8.465364 9.144288 8.791243 7.676329 38 H 8.983105 10.074687 10.556791 10.065826 9.009069 39 H 11.048364 12.031681 12.345756 11.764329 10.798272 40 H 9.906730 10.604601 10.430587 9.569044 8.830633 41 H 7.503164 8.288331 8.207337 7.353803 6.492458 42 H 4.066168 5.018249 5.097707 4.181061 2.926680 43 H 4.459005 5.692815 6.155333 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803998 3.604223 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019094 2.506615 1.400875 27 C 7.219117 5.984558 4.403874 3.775225 2.420137 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971855 3.755162 2.420694 30 C 5.105801 4.165189 3.797340 2.477013 1.401698 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597215 7.805807 9.843008 10.006240 11.351957 33 H 4.647363 5.272134 6.604463 7.213973 8.658968 34 H 3.873374 4.587908 6.222868 6.566110 7.934734 35 H 6.005538 7.060643 9.142083 8.880144 9.914657 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483720 1.081856 2.240735 2.943588 38 H 6.202795 4.841569 2.712818 2.746668 2.167436 39 H 8.153743 6.872811 5.057083 4.651610 3.403793 40 H 6.954507 6.191978 5.917821 4.623420 3.405013 41 H 4.477273 3.778329 4.072517 2.667566 2.149517 42 H 2.693495 3.888623 6.088780 5.900618 7.096788 43 H 2.770974 3.487065 5.207101 5.385786 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792146 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384524 0.000000 31 C 3.715444 2.449508 1.429646 2.451192 3.715252 32 H 12.487689 13.739102 13.958973 12.959255 11.629395 33 H 9.508142 10.859816 11.418613 10.730034 9.361361 34 H 8.930861 10.212496 10.597653 9.780828 8.437128 35 H 11.152570 12.179060 12.099133 10.973413 9.829073 36 H 6.252522 7.325335 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319904 38 H 1.084430 2.128853 3.384389 3.876452 3.408924 39 H 2.147263 1.084316 2.158278 3.411391 3.875212 40 H 3.876622 3.411197 2.158863 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145417 1.084123 42 H 8.300931 9.451914 9.560801 8.541505 7.253606 43 H 7.710282 8.960957 9.317989 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983923 5.223568 3.852248 0.000000 35 H 13.306116 6.127089 7.329627 4.260524 0.000000 36 H 8.631921 6.781917 5.425935 4.510729 5.821335 37 H 6.598483 10.682004 7.213110 6.970186 10.069010 38 H 4.576446 12.487368 9.237074 8.839043 11.425650 39 H 2.672266 14.623665 11.576074 11.020382 13.141222 40 H 2.674152 13.303215 11.360607 10.303520 11.100501 41 H 4.593662 10.882724 8.935296 7.895437 8.977397 42 H 10.884605 4.586778 3.829323 4.541476 6.136484 43 H 10.692825 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534168 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450596 0.000000 40 H 6.547820 6.333925 4.960890 4.306018 0.000000 41 H 4.114848 4.805125 4.303110 4.959284 2.478254 42 H 2.668560 7.062695 8.474492 10.385523 8.879447 43 H 3.314974 6.034981 7.673083 9.783388 9.040130 41 42 43 41 H 0.000000 42 H 6.513348 0.000000 43 H 6.670110 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167416 0.0585090 0.0553886 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6458898113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.00D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.07D-07 NBFU= 981 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2835 2589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2369 2172. Error on total polarization charges = 0.02410 SCF Done: E(RPBE1PBE) = -1753.49662659 A.U. after 18 cycles NFock= 18 Conv=0.60D-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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.12675183D+03 **** Warning!!: The smallest alpha delta epsilon is 0.39129956D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2835 2589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2369 2172. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 8 was old state 12 New state 9 was old state 8 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 114 NMult 100 NNew 14 *********************************************************************** 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 -0.3009 1.2777 -2.2730 6.8896 0.1501 2 0.1298 -0.4298 1.0477 1.2993 0.0465 3 -0.2573 0.3672 -1.1558 1.5370 0.0759 4 0.5486 0.1322 -1.7323 3.3192 0.2047 5 0.0430 0.1763 -0.1353 0.0512 0.0035 6 -0.0481 0.2468 0.2744 0.1386 0.0095 7 0.1245 0.0534 -0.4824 0.2510 0.0183 8 -0.0234 -0.0330 0.1890 0.0373 0.0030 9 0.0152 -0.0768 0.0670 0.0106 0.0009 10 -0.3186 -0.0912 0.7475 0.6686 0.0567 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0099 -0.0420 0.0745 0.0074 0.1512 2 -0.0071 0.0232 -0.0560 0.0037 0.0463 3 0.0190 -0.0272 0.0856 0.0084 0.0758 4 -0.0508 -0.0123 0.1601 0.0284 0.2044 5 -0.0046 -0.0181 0.0139 0.0005 0.0036 6 0.0052 -0.0255 -0.0283 0.0015 0.0096 7 -0.0135 -0.0060 0.0527 0.0030 0.0183 8 0.0021 0.0040 -0.0230 0.0005 0.0030 9 -0.0015 0.0095 -0.0082 0.0002 0.0009 10 0.0413 0.0116 -0.0952 0.0109 0.0570 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.4835 -0.4051 -0.3262 2 -0.9054 0.1906 0.2037 3 1.6859 -0.3003 -0.3972 4 2.1204 -1.4101 0.5824 5 0.7575 -0.1653 0.0357 6 0.0809 0.2071 -0.1600 7 0.8894 -0.3935 0.1671 8 -0.4954 -0.0069 0.5928 9 -0.1488 0.0004 0.0720 10 -1.4886 0.8818 -0.7228 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0697 -1.3684 1.8586 0.0281 0.2567 0.7449 2 -0.0518 0.7024 -1.3808 -0.0127 -0.1736 -0.6188 3 0.1351 -0.7854 2.2242 0.2175 0.2924 0.9929 4 -0.4782 -0.2320 5.2056 -0.7880 -0.1901 2.2137 5 -0.1876 -0.4816 -0.4365 -0.0689 0.2245 -0.1914 6 0.0572 -0.5689 -0.9156 -0.0403 0.0068 -0.8542 7 -0.0965 -0.1713 2.0011 -0.2060 -0.1039 0.6252 8 0.0755 0.1117 -0.5592 -0.0103 -0.1262 -0.3002 9 0.0047 0.2768 -0.2436 0.0296 -0.0007 -0.0543 10 0.5469 0.3101 -2.1390 0.6006 -0.0895 -1.1205 <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 60.8475 -46.8353 146.6156 53.5426 86.86 2 -14.7990 -8.1984 16.0678 -2.3099 90.52 3 3.6604 -8.4609 63.7690 19.6562 87.81 4 -68.3232 -2.3253 93.5057 7.6191 89.61 5 22.9942 -4.0524 -18.9935 -0.0172 90.00 6 1.9486 -2.0637 -2.1536 -0.7562 91.79 7 -1.0369 -2.7910 -1.9771 -1.9350 90.95 8 -37.9428 -45.6850 -2.7850 -28.8043 144.30 9 -2.3441 -0.1047 0.4035 -0.6818 99.86 10 63.4629 50.7855 -16.7693 32.4930 84.86 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) 1 315.6619 366.0678 -524.2614 52.4894 2 83.0910 57.9395 -150.9097 -3.2931 3 306.6947 77.9744 -324.6292 20.0133 4 -822.5624 131.8233 713.4260 7.5623 5 -23.0369 20.6111 3.4128 0.3290 6 2.7557 -36.1488 31.0612 -0.7773 7 -78.3249 14.8626 57.0133 -2.1497 8 -8.2105 -0.1623 -79.2205 -29.1978 9 1.6024 0.0216 -3.4132 -0.5964 10 -335.3894 56.8370 382.0620 34.5032 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0030 -0.0537 -0.1693 0.2260 0.1507 2 -0.0009 -0.0100 -0.0587 0.0696 0.0464 3 -0.0049 -0.0100 -0.0989 0.1138 0.0759 4 -0.0278 -0.0016 -0.2773 0.3068 0.2045 5 -0.0002 -0.0032 -0.0019 0.0053 0.0035 6 -0.0002 -0.0063 -0.0078 0.0143 0.0095 7 -0.0017 -0.0003 -0.0254 0.0274 0.0183 8 -0.0000 -0.0001 -0.0043 0.0045 0.0030 9 -0.0000 -0.0007 -0.0005 0.0013 0.0009 10 -0.0131 -0.0011 -0.0711 0.0853 0.0569 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8894 eV 1394.01 nm f=0.1501 =0.000 107 ->109 0.12056 108 ->109 0.76189 108 <-109 -0.31799 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.46394151 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 1.4615 eV 848.36 nm f=0.0465 =0.000 107 ->109 0.69455 108 ->109 -0.13419 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0165 eV 614.84 nm f=0.0759 =0.000 105 ->109 -0.13029 106 ->109 0.68951 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.5171 eV 492.57 nm f=0.2047 =0.000 105 ->109 0.67558 106 ->109 0.12137 108 ->110 -0.12513 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.7642 eV 448.54 nm f=0.0035 =0.000 104 ->109 0.62387 108 ->110 0.32578 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7935 eV 443.84 nm f=0.0095 =0.000 104 ->109 -0.31465 105 ->109 0.14497 108 ->110 0.61117 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9686 eV 417.65 nm f=0.0183 =0.000 103 ->109 0.70367 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2718 eV 378.95 nm f=0.0030 =0.000 99 ->109 -0.29746 100 ->109 0.61384 101 ->109 0.16815 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.3641 eV 368.55 nm f=0.0009 =0.000 102 ->109 0.70008 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.4632 eV 358.00 nm f=0.0567 =0.000 97 ->109 -0.12041 98 ->109 -0.10373 99 ->109 0.16624 101 ->109 0.65249 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11114 -24.78671 -24.77825 -19.25230 -14.48628 Alpha occ. eigenvalues -- -14.43365 -14.41963 -14.40100 -14.38843 -10.34671 Alpha occ. eigenvalues -- -10.33652 -10.31885 -10.31825 -10.31293 -10.30951 Alpha occ. eigenvalues -- -10.30383 -10.29839 -10.29345 -10.29104 -10.28552 Alpha occ. eigenvalues -- -10.27904 -10.27850 -10.26864 -10.26522 -10.26451 Alpha occ. eigenvalues -- -10.26190 -10.25729 -10.24307 -10.23196 -10.20179 Alpha occ. eigenvalues -- -8.09285 -6.02887 -6.02524 -6.02411 -1.26769 Alpha occ. eigenvalues -- -1.25415 -1.13128 -1.11310 -1.04665 -0.95771 Alpha occ. eigenvalues -- -0.95204 -0.92614 -0.90403 -0.88726 -0.87866 Alpha occ. eigenvalues -- -0.87549 -0.84366 -0.80982 -0.80788 -0.77823 Alpha occ. eigenvalues -- -0.76910 -0.75491 -0.70486 -0.69489 -0.66683 Alpha occ. eigenvalues -- -0.66350 -0.64781 -0.64060 -0.63572 -0.62452 Alpha occ. eigenvalues -- -0.61191 -0.59666 -0.58110 -0.57729 -0.56127 Alpha occ. eigenvalues -- -0.55600 -0.54566 -0.53345 -0.52391 -0.52209 Alpha occ. eigenvalues -- -0.50746 -0.49796 -0.49511 -0.48823 -0.48409 Alpha occ. eigenvalues -- -0.48377 -0.47044 -0.46762 -0.46259 -0.46032 Alpha occ. eigenvalues -- -0.45114 -0.44841 -0.44421 -0.43841 -0.43605 Alpha occ. eigenvalues -- -0.43231 -0.41554 -0.41141 -0.40262 -0.39938 Alpha occ. eigenvalues -- -0.39539 -0.39108 -0.38267 -0.37170 -0.36697 Alpha occ. eigenvalues -- -0.36248 -0.34994 -0.34856 -0.33992 -0.33809 Alpha occ. eigenvalues -- -0.31942 -0.31314 -0.30075 -0.29276 -0.28130 Alpha occ. eigenvalues -- -0.27281 -0.25262 -0.20641 Alpha virt. eigenvalues -- -0.16728 -0.08788 -0.04079 -0.02844 -0.01291 Alpha virt. eigenvalues -- -0.01152 -0.00769 -0.00478 0.00219 0.00416 Alpha virt. eigenvalues -- 0.01006 0.01253 0.01501 0.01657 0.01953 Alpha virt. eigenvalues -- 0.02132 0.02853 0.02962 0.03396 0.03644 Alpha virt. eigenvalues -- 0.03956 0.04203 0.04576 0.04842 0.05349 Alpha virt. eigenvalues -- 0.05473 0.05699 0.05963 0.06595 0.06603 Alpha virt. eigenvalues -- 0.07072 0.07254 0.07518 0.07754 0.08200 Alpha virt. eigenvalues -- 0.08354 0.08479 0.08931 0.09140 0.09345 Alpha virt. eigenvalues -- 0.09567 0.10081 0.10553 0.10597 0.10843 Alpha virt. eigenvalues -- 0.11104 0.11232 0.11438 0.11530 0.11973 Alpha virt. eigenvalues -- 0.12173 0.12388 0.12764 0.12940 0.13028 Alpha virt. eigenvalues -- 0.13271 0.13328 0.13491 0.13722 0.13804 Alpha virt. eigenvalues -- 0.13920 0.14166 0.14346 0.14620 0.14820 Alpha virt. eigenvalues -- 0.14912 0.15094 0.15450 0.15671 0.15722 Alpha virt. eigenvalues -- 0.16067 0.16216 0.16390 0.16828 0.16899 Alpha virt. eigenvalues -- 0.17183 0.17375 0.17800 0.18081 0.18207 Alpha virt. eigenvalues -- 0.18673 0.19014 0.19064 0.19371 0.19404 Alpha virt. eigenvalues -- 0.19527 0.19843 0.20065 0.20350 0.20684 Alpha virt. eigenvalues -- 0.20915 0.21161 0.21242 0.21634 0.21675 Alpha virt. eigenvalues -- 0.21848 0.22335 0.22608 0.22844 0.23177 Alpha virt. eigenvalues -- 0.23394 0.23530 0.23614 0.24020 0.24181 Alpha virt. eigenvalues -- 0.24542 0.24625 0.24696 0.25018 0.25313 Alpha virt. eigenvalues -- 0.25574 0.25694 0.25911 0.26242 0.26322 Alpha virt. eigenvalues -- 0.26491 0.26637 0.27013 0.27071 0.27388 Alpha virt. eigenvalues -- 0.27565 0.27834 0.28077 0.28668 0.28741 Alpha virt. eigenvalues -- 0.28845 0.28917 0.29314 0.29515 0.29752 Alpha virt. eigenvalues -- 0.30098 0.30282 0.30690 0.30889 0.31170 Alpha virt. eigenvalues -- 0.31230 0.31574 0.31802 0.32104 0.32441 Alpha virt. eigenvalues -- 0.32670 0.33049 0.33400 0.33514 0.34162 Alpha virt. eigenvalues -- 0.34444 0.34578 0.34983 0.35173 0.35454 Alpha virt. eigenvalues -- 0.35875 0.36205 0.36510 0.36662 0.36823 Alpha virt. eigenvalues -- 0.37285 0.37554 0.37862 0.38042 0.38493 Alpha virt. eigenvalues -- 0.38969 0.39107 0.39527 0.39785 0.40204 Alpha virt. eigenvalues -- 0.40797 0.41311 0.41458 0.41810 0.41850 Alpha virt. eigenvalues -- 0.42203 0.42816 0.43141 0.43428 0.43778 Alpha virt. eigenvalues -- 0.44022 0.44700 0.44820 0.44899 0.45235 Alpha virt. eigenvalues -- 0.45606 0.46013 0.46339 0.46715 0.47281 Alpha virt. eigenvalues -- 0.47385 0.47962 0.48047 0.48573 0.49085 Alpha virt. eigenvalues -- 0.49200 0.49479 0.49741 0.50115 0.51167 Alpha virt. eigenvalues -- 0.51288 0.51567 0.51795 0.52242 0.52634 Alpha virt. eigenvalues -- 0.52926 0.53417 0.53749 0.54181 0.54294 Alpha virt. eigenvalues -- 0.54762 0.55409 0.55548 0.55835 0.56602 Alpha virt. eigenvalues -- 0.57252 0.57414 0.58020 0.58185 0.58489 Alpha virt. eigenvalues -- 0.58635 0.58965 0.59197 0.59327 0.59948 Alpha virt. eigenvalues -- 0.60117 0.60595 0.60983 0.61371 0.61635 Alpha virt. eigenvalues -- 0.62325 0.62595 0.62638 0.62926 0.63213 Alpha virt. eigenvalues -- 0.63897 0.64646 0.64827 0.65053 0.65568 Alpha virt. eigenvalues -- 0.65710 0.66182 0.66305 0.66954 0.67344 Alpha virt. eigenvalues -- 0.67685 0.67766 0.68479 0.68707 0.69037 Alpha virt. eigenvalues -- 0.69345 0.69722 0.69874 0.70450 0.70673 Alpha virt. eigenvalues -- 0.70953 0.71370 0.71632 0.71782 0.71991 Alpha virt. eigenvalues -- 0.72952 0.73138 0.73837 0.73965 0.74119 Alpha virt. eigenvalues -- 0.74463 0.74640 0.75112 0.75463 0.75906 Alpha virt. eigenvalues -- 0.76123 0.76169 0.76282 0.76935 0.77322 Alpha virt. eigenvalues -- 0.77364 0.77687 0.78003 0.78423 0.78790 Alpha virt. eigenvalues -- 0.79205 0.79422 0.79935 0.80305 0.80410 Alpha virt. eigenvalues -- 0.80848 0.80987 0.81454 0.81781 0.82258 Alpha virt. eigenvalues -- 0.82490 0.83257 0.83625 0.83934 0.84191 Alpha virt. eigenvalues -- 0.84513 0.84965 0.85532 0.85765 0.86108 Alpha virt. eigenvalues -- 0.86483 0.87265 0.87489 0.87744 0.88247 Alpha virt. eigenvalues -- 0.88554 0.88890 0.89276 0.89442 0.89813 Alpha virt. eigenvalues -- 0.89971 0.90387 0.90469 0.90891 0.91230 Alpha virt. eigenvalues -- 0.91591 0.91653 0.91873 0.92425 0.92691 Alpha virt. eigenvalues -- 0.93431 0.93812 0.94337 0.94608 0.94978 Alpha virt. eigenvalues -- 0.95129 0.95396 0.95901 0.95999 0.96703 Alpha virt. eigenvalues -- 0.96922 0.97077 0.97215 0.98154 0.98748 Alpha virt. eigenvalues -- 0.99082 0.99729 1.00353 1.00805 1.00978 Alpha virt. eigenvalues -- 1.01148 1.01480 1.02177 1.02707 1.03167 Alpha virt. eigenvalues -- 1.03672 1.04034 1.05218 1.05626 1.05757 Alpha virt. eigenvalues -- 1.06215 1.06382 1.07082 1.07258 1.07552 Alpha virt. eigenvalues -- 1.09036 1.09422 1.09865 1.10231 1.10627 Alpha virt. eigenvalues -- 1.10812 1.11334 1.11954 1.12499 1.12967 Alpha virt. eigenvalues -- 1.13478 1.13642 1.13927 1.15172 1.15789 Alpha virt. eigenvalues -- 1.16088 1.17072 1.17761 1.18508 1.19017 Alpha virt. eigenvalues -- 1.19456 1.20176 1.20288 1.21433 1.21830 Alpha virt. eigenvalues -- 1.22316 1.22490 1.23591 1.24179 1.24368 Alpha virt. eigenvalues -- 1.25049 1.25478 1.26175 1.26340 1.27538 Alpha virt. eigenvalues -- 1.28334 1.28394 1.28747 1.30018 1.30379 Alpha virt. eigenvalues -- 1.30583 1.31194 1.32388 1.32549 1.32823 Alpha virt. eigenvalues -- 1.32864 1.33484 1.33941 1.35506 1.36214 Alpha virt. eigenvalues -- 1.36815 1.37003 1.37546 1.39467 1.40297 Alpha virt. eigenvalues -- 1.40992 1.41236 1.41958 1.42259 1.43062 Alpha virt. eigenvalues -- 1.43233 1.43865 1.44099 1.44629 1.45706 Alpha virt. eigenvalues -- 1.46051 1.46131 1.46599 1.47142 1.48150 Alpha virt. eigenvalues -- 1.48646 1.49834 1.50585 1.50910 1.51576 Alpha virt. eigenvalues -- 1.52079 1.52549 1.53244 1.53762 1.54480 Alpha virt. eigenvalues -- 1.55464 1.55875 1.56115 1.56514 1.57473 Alpha virt. eigenvalues -- 1.57952 1.58180 1.59994 1.60463 1.62029 Alpha virt. eigenvalues -- 1.63071 1.63113 1.63990 1.64712 1.64940 Alpha virt. eigenvalues -- 1.67487 1.68264 1.68710 1.69750 1.70077 Alpha virt. eigenvalues -- 1.70864 1.71559 1.72027 1.73648 1.73750 Alpha virt. eigenvalues -- 1.74837 1.75063 1.75768 1.77266 1.77454 Alpha virt. eigenvalues -- 1.78562 1.79819 1.80414 1.81151 1.81384 Alpha virt. eigenvalues -- 1.82017 1.83141 1.84706 1.85349 1.86455 Alpha virt. eigenvalues -- 1.87569 1.87900 1.88338 1.89118 1.89756 Alpha virt. eigenvalues -- 1.91365 1.92696 1.96415 1.96924 1.97537 Alpha virt. eigenvalues -- 1.97864 1.98399 1.98729 2.00216 2.00667 Alpha virt. eigenvalues -- 2.01825 2.03184 2.04154 2.04820 2.05295 Alpha virt. eigenvalues -- 2.05537 2.06594 2.06947 2.08009 2.08434 Alpha virt. eigenvalues -- 2.09600 2.10700 2.11280 2.12692 2.13930 Alpha virt. eigenvalues -- 2.14254 2.15376 2.15970 2.16470 2.17969 Alpha virt. eigenvalues -- 2.20013 2.21536 2.24086 2.24755 2.25791 Alpha virt. eigenvalues -- 2.26511 2.27927 2.29936 2.30760 2.30990 Alpha virt. eigenvalues -- 2.31409 2.33112 2.33978 2.37083 2.37317 Alpha virt. eigenvalues -- 2.39072 2.40995 2.42679 2.44917 2.45145 Alpha virt. eigenvalues -- 2.45949 2.47237 2.47796 2.48364 2.51373 Alpha virt. eigenvalues -- 2.51774 2.53800 2.54371 2.55713 2.56686 Alpha virt. eigenvalues -- 2.57211 2.59508 2.60979 2.62128 2.63800 Alpha virt. eigenvalues -- 2.65945 2.66706 2.66911 2.69271 2.71452 Alpha virt. eigenvalues -- 2.73378 2.74058 2.74859 2.75685 2.79336 Alpha virt. eigenvalues -- 2.80715 2.81335 2.82537 2.83469 2.84537 Alpha virt. eigenvalues -- 2.85082 2.86804 2.88237 2.89126 2.90441 Alpha virt. eigenvalues -- 2.91385 2.91706 2.92095 2.92634 2.93097 Alpha virt. eigenvalues -- 2.94240 2.95506 2.95931 2.96464 2.96888 Alpha virt. eigenvalues -- 2.98826 2.99029 2.99839 3.00867 3.01787 Alpha virt. eigenvalues -- 3.03440 3.04635 3.05983 3.06530 3.07431 Alpha virt. eigenvalues -- 3.08799 3.09683 3.10592 3.14095 3.14554 Alpha virt. eigenvalues -- 3.15404 3.16009 3.16465 3.16647 3.17242 Alpha virt. eigenvalues -- 3.17882 3.18590 3.19302 3.22412 3.23061 Alpha virt. eigenvalues -- 3.23543 3.24762 3.25022 3.25822 3.26936 Alpha virt. eigenvalues -- 3.27579 3.28959 3.29276 3.29777 3.30489 Alpha virt. eigenvalues -- 3.31249 3.32992 3.33857 3.34156 3.34300 Alpha virt. eigenvalues -- 3.35129 3.36970 3.37008 3.38082 3.39358 Alpha virt. eigenvalues -- 3.40469 3.40843 3.41500 3.42211 3.42484 Alpha virt. eigenvalues -- 3.42883 3.43457 3.43735 3.44245 3.44518 Alpha virt. eigenvalues -- 3.44761 3.45658 3.46025 3.47270 3.48004 Alpha virt. eigenvalues -- 3.48392 3.48862 3.49128 3.49866 3.49956 Alpha virt. eigenvalues -- 3.50626 3.51575 3.52446 3.53575 3.53931 Alpha virt. eigenvalues -- 3.54998 3.55375 3.55655 3.56463 3.57075 Alpha virt. eigenvalues -- 3.58046 3.58493 3.58897 3.60195 3.60729 Alpha virt. eigenvalues -- 3.60988 3.61617 3.61717 3.62463 3.63119 Alpha virt. eigenvalues -- 3.63383 3.64153 3.65074 3.65730 3.66052 Alpha virt. eigenvalues -- 3.66360 3.66697 3.67224 3.67657 3.68080 Alpha virt. eigenvalues -- 3.68797 3.69771 3.70949 3.71919 3.72552 Alpha virt. eigenvalues -- 3.73064 3.73529 3.73999 3.75050 3.76498 Alpha virt. eigenvalues -- 3.77541 3.77853 3.78667 3.79111 3.79878 Alpha virt. eigenvalues -- 3.80897 3.83102 3.84020 3.85049 3.85426 Alpha virt. eigenvalues -- 3.85707 3.86725 3.87802 3.88878 3.90018 Alpha virt. eigenvalues -- 3.90200 3.90809 3.92663 3.93255 3.94207 Alpha virt. eigenvalues -- 3.94865 3.95743 3.97618 3.98998 4.00288 Alpha virt. eigenvalues -- 4.01217 4.01777 4.02336 4.03089 4.03196 Alpha virt. eigenvalues -- 4.03949 4.05042 4.05907 4.08240 4.08680 Alpha virt. eigenvalues -- 4.08729 4.09523 4.09890 4.11377 4.13971 Alpha virt. eigenvalues -- 4.14076 4.15186 4.15460 4.16529 4.17571 Alpha virt. eigenvalues -- 4.19412 4.21942 4.22549 4.26007 4.27784 Alpha virt. eigenvalues -- 4.30937 4.33618 4.42355 4.42754 4.47578 Alpha virt. eigenvalues -- 4.51606 4.54900 4.55306 4.57383 4.65535 Alpha virt. eigenvalues -- 4.65580 4.67307 4.69283 4.76251 4.80092 Alpha virt. eigenvalues -- 4.81063 4.81374 4.82963 4.84972 4.87999 Alpha virt. eigenvalues -- 4.88964 4.97362 4.99966 5.00609 5.02712 Alpha virt. eigenvalues -- 5.03687 5.04406 5.07612 5.09722 5.12357 Alpha virt. eigenvalues -- 5.13361 5.14409 5.16000 5.18275 5.18780 Alpha virt. eigenvalues -- 5.20426 5.24800 5.28100 5.29944 5.31137 Alpha virt. eigenvalues -- 5.34040 5.35858 5.39756 5.42803 5.49467 Alpha virt. eigenvalues -- 5.55793 5.57283 5.62405 5.63407 5.68231 Alpha virt. eigenvalues -- 5.77192 5.82448 5.93248 5.97254 6.41611 Alpha virt. eigenvalues -- 6.51605 6.55496 6.65398 6.82095 6.86281 Alpha virt. eigenvalues -- 6.98065 7.04431 7.16320 7.23081 7.44669 Alpha virt. eigenvalues -- 8.22171 8.27194 8.28428 8.29867 8.32834 Alpha virt. eigenvalues -- 8.35336 8.36196 8.36874 8.37591 8.40369 Alpha virt. eigenvalues -- 8.42532 8.44416 8.45083 8.46935 8.51063 Alpha virt. eigenvalues -- 8.52849 8.53761 8.55394 8.55999 8.58186 Alpha virt. eigenvalues -- 8.58611 8.58815 8.61259 8.67275 8.69212 Alpha virt. eigenvalues -- 8.70255 8.72196 8.74053 8.77646 8.78055 Alpha virt. eigenvalues -- 8.78786 8.79015 8.79957 8.80470 8.82989 Alpha virt. eigenvalues -- 8.87258 8.88544 8.91319 8.95680 9.00696 Alpha virt. eigenvalues -- 9.12307 9.19054 9.23256 9.25544 9.29676 Alpha virt. eigenvalues -- 9.32107 9.54178 9.61411 9.78905 9.81454 Alpha virt. eigenvalues -- 17.37220 17.79614 17.89821 23.79679 23.80382 Alpha virt. eigenvalues -- 23.92363 24.01110 24.03505 24.06861 24.13141 Alpha virt. eigenvalues -- 24.14125 24.14966 24.15468 24.15871 24.18742 Alpha virt. eigenvalues -- 24.19713 24.21254 24.26439 24.27273 24.29267 Alpha virt. eigenvalues -- 24.30262 24.30908 24.34650 24.35503 35.72398 Alpha virt. eigenvalues -- 35.73095 35.83441 35.84746 35.98648 50.22977 Alpha virt. eigenvalues -- 67.02414 67.06722 189.63565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.012493 -0.000055 -0.003194 -0.036889 -0.041654 0.001244 2 F -0.000055 9.363119 0.000225 0.000973 0.000732 0.000295 3 F -0.003194 0.000225 9.246782 -0.006160 0.000714 0.000118 4 O -0.036889 0.000973 -0.006160 8.403539 0.035147 -0.001614 5 H -0.041654 0.000732 0.000714 0.035147 0.660617 -0.001216 6 N 0.001244 0.000295 0.000118 -0.001614 -0.001216 7.041962 7 N 0.002917 -0.000570 -0.010693 0.008630 0.002880 -0.024102 8 N 0.015563 0.000556 -0.008145 0.019913 -0.043940 0.075823 9 N -0.068210 -0.000012 -0.002254 0.009465 0.008281 -0.000027 10 N 0.000025 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.001400 -0.002131 0.000767 0.001805 -0.002394 0.228696 12 C -0.008206 -0.001451 -0.001311 -0.007761 0.032179 0.168146 13 C -0.141298 -0.000883 0.070639 -0.137960 0.033685 -0.030313 14 C -0.794374 0.026522 -0.233006 0.460961 -0.216908 0.040252 15 C -0.119247 0.016856 -0.376106 -0.173255 0.211719 -0.035387 16 C -0.074724 -0.203831 0.010904 -0.031115 0.031112 0.001709 17 C -0.036243 0.499894 -0.052486 0.151835 -0.124357 -0.010697 18 C -0.017968 -0.315581 0.107064 0.012330 0.041266 -0.001420 19 C 0.054598 0.045983 -0.293080 0.025043 -0.031949 0.001731 20 C 0.151446 -0.084042 0.691955 0.005278 0.026276 0.025673 21 C -0.097338 0.005598 0.047187 0.001385 -0.084997 0.030373 22 C -0.258789 -0.000048 0.093893 -0.290681 0.052572 0.015618 23 C -3.290005 -0.000051 0.000765 0.093308 0.037306 -0.000234 24 C 2.268205 -0.000066 0.000819 -0.112448 0.084257 0.000698 25 C 0.399906 -0.000003 -0.000762 -0.007174 0.003222 0.000011 26 C -0.369731 -0.000001 0.000057 -0.002109 0.004982 -0.000001 27 C -0.131970 0.000000 0.000001 0.000005 -0.000036 -0.000000 28 C -0.024838 -0.000000 -0.000006 -0.000082 0.000151 0.000000 29 C 0.006737 0.000000 0.000012 0.000431 -0.000134 0.000000 30 C 0.382505 0.000001 0.000354 -0.000810 -0.002700 0.000007 31 C -0.011088 -0.000000 -0.000000 -0.000000 0.000013 0.000000 32 H 0.000084 0.000061 0.000298 -0.000322 -0.000508 -0.021347 33 H -0.001453 0.000010 0.000078 -0.001984 -0.004867 -0.004299 34 H 0.032779 -0.026352 -0.003352 0.001781 -0.029421 -0.000345 35 H -0.000070 -0.011342 -0.002453 -0.000474 0.000267 0.000035 36 H 0.065094 -0.000426 0.030713 0.017495 0.001718 -0.000748 37 H -0.252638 0.000000 -0.000014 0.004219 0.001595 -0.000002 38 H 0.016947 -0.000000 0.000005 -0.000389 -0.000035 0.000000 39 H -0.000264 0.000000 -0.000000 0.000006 0.000003 -0.000000 40 H -0.000543 -0.000000 0.000003 0.000005 0.000002 -0.000000 41 H 0.008175 0.000001 -0.000012 -0.000335 -0.000367 0.000004 42 H 0.008805 0.000102 -0.022310 0.010628 -0.004118 0.003654 43 H -0.023989 -0.000114 0.003958 0.001812 -0.004818 -0.001629 7 8 9 10 11 12 1 S 0.002917 0.015563 -0.068210 0.000025 -0.001400 -0.008206 2 F -0.000570 0.000556 -0.000012 0.000000 -0.002131 -0.001451 3 F -0.010693 -0.008145 -0.002254 0.000000 0.000767 -0.001311 4 O 0.008630 0.019913 0.009465 0.000000 0.001805 -0.007761 5 H 0.002880 -0.043940 0.008281 -0.000000 -0.002394 0.032179 6 N -0.024102 0.075823 -0.000027 -0.000000 0.228696 0.168146 7 N 7.224488 -0.023678 0.000297 -0.000000 0.253224 -0.133760 8 N -0.023678 6.653078 -0.001705 -0.000000 -0.098303 0.319879 9 N 0.000297 -0.001705 7.350994 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0.176665 -0.589445 0.252911 -0.366386 25 C 7.322589 0.746231 -1.084122 -0.240840 -0.583039 0.469538 26 C 0.746231 9.312223 -0.441525 1.069474 -1.383293 0.393793 27 C -1.084122 -0.441525 8.539701 -0.499834 -0.644606 -0.825952 28 C -0.240840 1.069474 -0.499834 9.289071 -0.372309 0.869289 29 C -0.583039 -1.383293 -0.644606 -0.372309 8.990720 -1.393617 30 C 0.469538 0.393793 -0.825952 0.869289 -1.393617 8.322159 31 C -1.102646 -0.610097 0.770793 -4.651867 -0.071226 -0.124430 32 H 0.000006 0.000003 0.000000 0.000000 -0.000001 -0.000005 33 H -0.000211 -0.000043 -0.000005 -0.000004 0.000006 -0.000085 34 H 0.000082 -0.000721 -0.000089 0.000018 -0.000001 0.001064 35 H -0.000027 -0.000013 -0.000001 -0.000000 0.000006 0.000009 36 H 0.041367 0.014526 0.002014 0.003745 -0.025902 0.002530 37 H -0.053470 -0.071829 -0.017682 -0.006179 0.041344 -0.042843 38 H -0.139018 0.653969 0.027246 0.096870 -0.111416 0.087453 39 H 0.073220 -0.064348 0.390351 -0.108660 0.068841 -0.046676 40 H 0.025909 -0.021025 0.053956 -0.077062 0.435333 -0.100198 41 H -0.101754 0.028705 -0.022658 0.022658 -0.004591 0.473052 42 H -0.001386 0.000050 -0.000265 0.000036 0.000364 0.001697 43 H 0.000832 0.002740 0.000648 -0.000019 -0.000436 -0.004044 31 32 33 34 35 36 1 S -0.011088 0.000084 -0.001453 0.032779 -0.000070 0.065094 2 F -0.000000 0.000061 0.000010 -0.026352 -0.011342 -0.000426 3 F -0.000000 0.000298 0.000078 -0.003352 -0.002453 0.030713 4 O -0.000000 -0.000322 -0.001984 0.001781 -0.000474 0.017495 5 H 0.000013 -0.000508 -0.004867 -0.029421 0.000267 0.001718 6 N 0.000000 -0.021347 -0.004299 -0.000345 0.000035 -0.000748 7 N 0.000000 -0.064972 -0.004121 -0.000093 -0.000682 -0.008986 8 N -0.000000 0.033156 -0.046948 0.023351 -0.000524 -0.009676 9 N -0.004723 -0.000010 0.000134 -0.001208 0.000025 -0.063942 10 N -0.300663 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.398746 -0.026339 0.000746 0.000267 0.000170 12 C 0.000000 -0.027552 0.398058 -0.006914 0.000177 0.003390 13 C 0.000055 0.037889 0.087790 -0.096096 -0.000308 0.210580 14 C -0.000194 -0.012690 -0.007100 -0.111125 0.008892 -0.253488 15 C -0.000104 0.006771 -0.032307 -0.136214 -0.012092 -0.074233 16 C 0.000042 -0.009035 0.004666 0.440727 0.004283 -0.009344 17 C 0.000003 0.007791 0.016618 -0.057656 -0.148614 0.023926 18 C 0.000001 -0.003001 0.000034 -0.055907 0.445043 0.014540 19 C -0.000018 -0.002187 -0.005808 0.068941 -0.101422 0.029035 20 C -0.000011 -0.010789 -0.014758 0.073782 0.078026 0.108202 21 C 0.000838 0.000597 -0.002844 0.073423 -0.001935 0.092127 22 C -0.000005 0.000614 0.004261 0.047401 -0.000788 -0.065717 23 C 0.014907 0.000042 0.000462 -0.013384 -0.000034 -0.061979 24 C 0.084981 0.000135 -0.001345 0.002798 -0.000256 -0.025784 25 C -1.102646 0.000006 -0.000211 0.000082 -0.000027 0.041367 26 C -0.610097 0.000003 -0.000043 -0.000721 -0.000013 0.014526 27 C 0.770793 0.000000 -0.000005 -0.000089 -0.000001 0.002014 28 C -4.651867 0.000000 -0.000004 0.000018 -0.000000 0.003745 29 C -0.071226 -0.000001 0.000006 -0.000001 0.000006 -0.025902 30 C -0.124430 -0.000005 -0.000085 0.001064 0.000009 0.002530 31 C 12.875185 -0.000000 -0.000000 -0.000000 -0.000000 -0.000037 32 H -0.000000 0.676807 0.003357 -0.000137 -0.000184 0.000474 33 H -0.000000 0.003357 0.653932 -0.000679 0.000005 -0.000073 34 H -0.000000 -0.000137 -0.000679 0.792156 0.001469 -0.005062 35 H -0.000000 -0.000184 0.000005 0.001469 0.693382 -0.000073 36 H -0.000037 0.000474 -0.000073 -0.005062 -0.000073 0.933365 37 H 0.003568 -0.000000 0.000208 -0.000483 -0.000002 -0.003418 38 H 0.013587 0.000000 -0.000012 0.000006 -0.000000 0.001523 39 H -0.056421 -0.000000 0.000000 -0.000000 0.000000 -0.000118 40 H -0.026829 0.000000 0.000000 -0.000004 0.000000 0.000312 41 H 0.013119 -0.000001 -0.000027 0.000230 -0.000004 -0.012368 42 H 0.000011 -0.002013 0.009315 0.005664 -0.000009 -0.048227 43 H 0.000003 0.000880 -0.012815 -0.005318 0.000019 0.004707 37 38 39 40 41 42 1 S -0.252638 0.016947 -0.000264 -0.000543 0.008175 0.008805 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000102 3 F -0.000014 0.000005 -0.000000 0.000003 -0.000012 -0.022310 4 O 0.004219 -0.000389 0.000006 0.000005 -0.000335 0.010628 5 H 0.001595 -0.000035 0.000003 0.000002 -0.000367 -0.004118 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000004 0.003654 7 N 0.000057 -0.000004 0.000000 -0.000000 0.000056 0.020782 8 N 0.000101 -0.000014 0.000000 -0.000001 0.000109 0.013343 9 N 0.013198 0.004060 -0.000263 0.001237 -0.030176 0.000628 10 N 0.000013 -0.000094 -0.004866 -0.004344 -0.000370 -0.000000 11 C -0.000012 0.000001 -0.000000 0.000000 -0.000001 0.002766 12 C -0.000094 -0.000019 0.000000 0.000001 -0.000086 -0.021874 13 C -0.002892 0.001072 -0.000027 0.000086 -0.004421 0.069297 14 C 0.038702 -0.015190 0.000672 0.001614 -0.025608 -0.126530 15 C 0.000565 -0.000447 0.000014 0.000316 -0.008691 -0.236292 16 C 0.003145 -0.000462 0.000012 0.000020 0.000239 0.018393 17 C 0.000609 -0.000118 0.000004 0.000026 -0.000756 -0.002030 18 C 0.000108 0.000004 -0.000001 -0.000014 0.000085 0.010427 19 C -0.000018 -0.000067 0.000004 -0.000050 0.001866 -0.013319 20 C -0.000051 0.000136 -0.000016 -0.000334 0.006502 0.100915 21 C 0.012802 -0.000318 0.000320 0.002585 -0.023135 0.228122 22 C 0.149131 -0.147902 0.013216 0.007834 0.021178 0.165457 23 C 0.705630 -0.156149 0.022059 0.006323 -0.018009 -0.004477 24 C -0.358728 0.033155 0.019367 0.007168 0.012157 0.029245 25 C -0.053470 -0.139018 0.073220 0.025909 -0.101754 -0.001386 26 C -0.071829 0.653969 -0.064348 -0.021025 0.028705 0.000050 27 C -0.017682 0.027246 0.390351 0.053956 -0.022658 -0.000265 28 C -0.006179 0.096870 -0.108660 -0.077062 0.022658 0.000036 29 C 0.041344 -0.111416 0.068841 0.435333 -0.004591 0.000364 30 C -0.042843 0.087453 -0.046676 -0.100198 0.473052 0.001697 31 C 0.003568 0.013587 -0.056421 -0.026829 0.013119 0.000011 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.002013 33 H 0.000208 -0.000012 0.000000 0.000000 -0.000027 0.009315 34 H -0.000483 0.000006 -0.000000 -0.000004 0.000230 0.005664 35 H -0.000002 -0.000000 0.000000 0.000000 -0.000004 -0.000009 36 H -0.003418 0.001523 -0.000118 0.000312 -0.012368 -0.048227 37 H 0.854833 -0.062180 0.003911 0.000067 -0.003350 -0.000052 38 H -0.062180 0.754228 -0.024686 0.000935 0.000601 0.000031 39 H 0.003911 -0.024686 0.652774 0.000076 0.001048 -0.000001 40 H 0.000067 0.000935 0.000076 0.649714 -0.021383 -0.000011 41 H -0.003350 0.000601 0.001048 -0.021383 0.713783 0.000540 42 H -0.000052 0.000031 -0.000001 -0.000011 0.000540 0.781248 43 H 0.000667 0.000001 -0.000002 0.000010 -0.000334 -0.061713 43 1 S -0.023989 2 F -0.000114 3 F 0.003958 4 O 0.001812 5 H -0.004818 6 N -0.001629 7 N 0.014167 8 N -0.060166 9 N -0.002585 10 N 0.000000 11 C -0.011374 12 C 0.002678 13 C 0.518997 14 C -0.006310 15 C 0.022469 16 C -0.014878 17 C 0.004039 18 C -0.004139 19 C 0.000265 20 C -0.033258 21 C -0.018169 22 C -0.057592 23 C 0.029015 24 C -0.021203 25 C 0.000832 26 C 0.002740 27 C 0.000648 28 C -0.000019 29 C -0.000436 30 C -0.004044 31 C 0.000003 32 H 0.000880 33 H -0.012815 34 H -0.005318 35 H 0.000019 36 H 0.004707 37 H 0.000667 38 H 0.000001 39 H -0.000002 40 H 0.000010 41 H -0.000334 42 H -0.061713 43 H 0.646660 Mulliken charges: 1 1 S -0.621345 2 F -0.313970 3 F -0.291967 4 O -0.454432 5 H 0.323721 6 N -0.502665 7 N -0.362058 8 N 0.329793 9 N -0.156150 10 N -0.324863 11 C 0.312136 12 C 0.400163 13 C -0.333477 14 C 1.318204 15 C 1.460296 16 C -0.201688 17 C -0.308688 18 C 0.370430 19 C -0.814035 20 C -0.709610 21 C -0.438559 22 C 0.753413 23 C 0.971618 24 C -0.485047 25 C 0.857301 26 C -0.541402 27 C -0.503550 28 C 1.162507 29 C -0.356047 30 C -0.055746 31 C -0.816746 32 H -0.012957 33 H -0.010807 34 H -0.015858 35 H 0.049402 36 H 0.068048 37 H 0.041464 38 H -0.033313 39 H 0.060449 40 H 0.058264 41 H -0.025674 42 H 0.063111 43 H 0.090335 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.621345 2 F -0.313970 3 F -0.291967 4 O -0.130711 6 N -0.502665 7 N -0.362058 8 N 0.329793 9 N -0.156150 10 N -0.324863 11 C 0.299179 12 C 0.389355 13 C -0.180030 14 C 1.318204 15 C 1.460296 16 C -0.217546 17 C -0.308688 18 C 0.419832 19 C -0.814035 20 C -0.709610 21 C -0.370511 22 C 0.753413 23 C 1.013081 24 C -0.485047 25 C 0.857301 26 C -0.574715 27 C -0.443101 28 C 1.162507 29 C -0.297783 30 C -0.081420 31 C -0.816746 Electronic spatial extent (au): = 101879.9548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4244 Y= -14.0443 Z= 12.0366 Tot= 18.5513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.4110 YY= -397.9866 ZZ= -120.9949 XY= -8.0747 XZ= 54.0794 YZ= -17.5600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.7198 YY= -163.8558 ZZ= 113.1359 XY= -8.0747 XZ= 54.0794 YZ= -17.5600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.1209 YYY= -6779.7138 ZZZ= -4638.5325 XYY= -605.1601 XXY= -1420.9631 XXZ= -1132.9716 XZZ= 216.0654 YZZ= -2013.6872 YYZ= -2099.1722 XYZ= 276.3840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7960.5670 YYYY= -95192.7762 ZZZZ= -107008.6167 XXXY= -8460.4336 XXXZ= -5367.5260 YYYX= -11630.7318 YYYZ= -40391.3240 ZZZX= 475.0652 ZZZY= -49265.1952 XXYY= -12786.2646 XXZZ= -12314.2147 YYZZ= -34671.9127 XXYZ= -8992.7077 YYXZ= -645.2416 ZZXY= 932.3301 N-N= 2.805645889811D+03 E-N=-9.721344100524D+03 KE= 1.747822250236D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 21H13F2N5O1S1\JACOL\04-Apr-2023\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf=(cpcm, solvent=methanol)\\isavuconazole_2113413_PBE 1PBE_methanol_UV\\0,1\S,0,2.200642,5.357081,7.722681\F,0,-0.350337,7.4 17659,1.470764\F,0,2.953032,10.149578,4.81395\O,0,2.730527,5.925536,5. 047786\H,0,1.785876,5.732428,4.980421\N,0,5.157765,6.088627,1.631122\N ,0,4.90591,8.150346,2.525099\N,0,4.746084,7.19932,3.470543\N,0,1.88308 4,7.727618,8.746275\N,0,-0.105875,9.147195,15.942157\C,0,5.151223,7.43 4039,1.443927\C,0,4.894565,5.980236,2.920174\C,0,4.41474,7.548958,4.82 7987\C,0,2.915062,7.316998,5.135232\C,0,2.014599,8.094474,4.123519\C,0 ,1.193857,7.391049,3.236697\C,0,0.433593,8.105348,2.323396\C,0,0.41662 ,9.500909,2.307421\C,0,1.256343,10.198344,3.160842\C,0,2.045555,9.4862 67,4.024508\C,0,2.563438,7.842088,6.471009\C,0,2.206553,7.121616,7.593 471\C,0,1.769029,5.504591,9.340602\C,0,1.643034,6.851166,9.725541\C,0, 1.270527,7.320971,11.068314\C,0,1.069414,6.427816,12.128634\C,0,0.7153 39,6.893326,13.384766\C,0,0.558094,8.269108,13.595887\C,0,0.758907,9.1 7161,12.542472\C,0,1.112227,8.695748,11.291222\C,0,0.191974,8.753363,1 4.890237\H,0,5.338793,7.900891,0.486262\H,0,4.803965,5.067571,3.491063 \H,0,1.168697,6.308302,3.199125\H,0,-0.299781,9.996152,1.651416\H,0,2. 577587,8.920122,6.596197\H,0,1.618283,4.621557,9.947181\H,0,1.190639,5 .359522,11.987072\H,0,0.561365,6.197748,14.202204\H,0,0.636785,10.2361 43,12.709733\H,0,1.268955,9.385412,10.469563\H,0,4.668681,8.597145,4.9 7009\H,0,4.999632,6.932021,5.514436\\Version=ES64L-G16RevA.03\HF=-1753 .4966266\RMSD=5.980e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 13 hours 9 minutes 14.1 seconds. Elapsed time: 0 days 3 hours 18 minutes 48.5 seconds. File lengths (MBytes): RWF= 4560 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 22:01:58 2023.