Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-77029.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= 77031. 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 27-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=5000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_acetonitrile_UV.ch k ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=a cetonitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ---------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_acetonitrile_ UV ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75063 -1.70145 2.56118 F -3.56426 -1.13627 1.72816 F -6.99874 -1.0929 -1.44389 O -0.86481 0.29672 -1.24976 N -2.13585 2.03193 0.74266 N 1.55101 -1.01992 0.22696 N -1.83383 2.74013 -0.36574 N -3.51563 3.72981 0.75974 N 8.65964 0.91103 -1.67807 C -1.55496 -0.20689 -0.1351 C -0.88407 -1.56009 0.25504 C -1.43423 0.79875 1.03263 C -3.02996 -0.45057 -0.47618 C -0.80156 -2.50441 -0.94539 C 0.47974 -1.38173 0.86517 C -3.96233 -0.89905 0.45981 C -3.50784 -0.23207 -1.76978 C 2.65097 -0.96558 1.05278 C -5.29698 -1.12244 0.16664 C -4.83894 -0.44236 -2.1152 C -3.14008 2.63245 1.39742 C 2.40217 -1.30434 2.35981 C -5.71243 -0.88454 -1.13461 C 3.94783 -0.56667 0.48804 C -2.69114 3.74605 -0.31236 C 5.11076 -0.51791 1.27126 C 4.0338 -0.22378 -0.86903 C 6.32286 -0.13892 0.7202 C 5.24105 0.15672 -1.43191 C 6.39501 0.20135 -0.63838 C 7.6434 0.59259 -1.21155 H -1.52533 -2.01214 1.01793 H -0.37708 1.02982 1.18698 H -1.85044 0.3922 1.9543 H -0.14663 -2.08675 -1.71149 H -1.79255 -2.66498 -1.37758 H -0.40132 -3.47236 -0.633 H -1.06661 1.25058 -1.30558 H -2.80171 0.10571 -2.51992 H -5.98402 -1.46949 0.92913 H -5.19748 -0.26961 -3.12363 H -3.55275 2.24633 2.31917 H 3.08478 -1.34413 3.19659 H -2.71255 4.51414 -1.07338 H 5.07595 -0.77905 2.32368 H 3.13564 -0.26016 -1.47502 H 7.21594 -0.10508 1.3349 H 5.2965 0.42016 -2.48282 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750628 -1.701451 2.561176 2 9 0 -3.564258 -1.136267 1.728159 3 9 0 -6.998744 -1.092896 -1.443890 4 8 0 -0.864813 0.296723 -1.249759 5 7 0 -2.135854 2.031925 0.742655 6 7 0 1.551013 -1.019921 0.226955 7 7 0 -1.833834 2.740125 -0.365739 8 7 0 -3.515628 3.729808 0.759739 9 7 0 8.659642 0.911026 -1.678071 10 6 0 -1.554958 -0.206893 -0.135104 11 6 0 -0.884072 -1.560091 0.255035 12 6 0 -1.434230 0.798751 1.032631 13 6 0 -3.029957 -0.450574 -0.476175 14 6 0 -0.801555 -2.504411 -0.945386 15 6 0 0.479736 -1.381730 0.865168 16 6 0 -3.962325 -0.899052 0.459812 17 6 0 -3.507841 -0.232067 -1.769783 18 6 0 2.650974 -0.965578 1.052778 19 6 0 -5.296983 -1.122440 0.166642 20 6 0 -4.838938 -0.442358 -2.115203 21 6 0 -3.140083 2.632445 1.397419 22 6 0 2.402165 -1.304340 2.359813 23 6 0 -5.712426 -0.884535 -1.134612 24 6 0 3.947826 -0.566673 0.488038 25 6 0 -2.691138 3.746054 -0.312358 26 6 0 5.110755 -0.517906 1.271256 27 6 0 4.033799 -0.223782 -0.869034 28 6 0 6.322864 -0.138922 0.720199 29 6 0 5.241049 0.156721 -1.431913 30 6 0 6.395010 0.201353 -0.638375 31 6 0 7.643402 0.592590 -1.211552 32 1 0 -1.525333 -2.012141 1.017934 33 1 0 -0.377078 1.029820 1.186980 34 1 0 -1.850435 0.392202 1.954301 35 1 0 -0.146625 -2.086750 -1.711488 36 1 0 -1.792545 -2.664975 -1.377582 37 1 0 -0.401317 -3.472360 -0.633000 38 1 0 -1.066613 1.250582 -1.305584 39 1 0 -2.801713 0.105705 -2.519919 40 1 0 -5.984015 -1.469492 0.929129 41 1 0 -5.197483 -0.269613 -3.123629 42 1 0 -3.552749 2.246333 2.319172 43 1 0 3.084782 -1.344130 3.196586 44 1 0 -2.712545 4.514138 -1.073383 45 1 0 5.075953 -0.779053 2.323677 46 1 0 3.135644 -0.260161 -1.475015 47 1 0 7.215939 -0.105078 1.334895 48 1 0 5.296505 0.420157 -2.482820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744350 4.675411 0.000000 4 O 4.596257 4.267137 6.292363 0.000000 5 N 5.057360 3.612340 6.180063 2.931925 0.000000 6 N 2.560017 5.332274 8.711796 3.122571 4.813803 7 N 5.913871 4.733412 6.521561 2.773212 1.349556 8 N 7.137555 4.961742 6.344017 4.780269 2.187893 9 N 9.346056 12.853698 15.787831 9.553851 11.120210 10 C 3.849592 2.893574 5.668574 1.404416 2.473905 11 C 2.830285 3.087575 6.363476 2.390091 3.835011 12 C 3.655279 2.960587 6.377719 2.405322 1.448130 13 C 5.008295 2.369544 4.135253 2.417588 2.906504 14 C 3.917907 4.080709 6.375424 2.818332 5.020775 15 C 1.747011 4.142329 7.832167 3.016278 4.302251 16 C 5.222212 1.350345 3.589080 3.734580 3.465057 17 C 6.249068 3.613358 3.610213 2.745112 3.649706 18 C 2.535368 6.254149 9.968281 4.388148 5.656405 19 C 6.530134 2.332566 2.343219 4.864601 4.502727 20 C 7.395748 4.108254 2.353428 4.133873 4.647160 21 C 5.939244 3.806902 6.069635 4.200000 1.340827 22 C 1.710502 6.002120 10.143469 5.124993 5.859990 23 C 7.489811 3.587959 1.339284 4.990790 4.982142 24 C 3.975890 7.635034 11.128192 5.189112 6.620325 25 C 7.055371 5.363125 6.576570 4.013984 2.087973 26 C 4.698444 8.709017 12.423470 6.536555 7.700286 27 C 4.972832 8.081368 11.081644 4.940878 6.763902 28 C 6.072932 9.988286 13.529915 7.465469 8.732868 29 C 6.289789 9.444115 12.303423 6.110183 7.916049 30 C 6.761423 10.323601 13.480229 7.286145 8.833679 31 C 8.185746 11.715054 14.740668 8.513443 10.075935 32 H 2.767331 2.329976 6.071558 3.302964 4.099144 33 H 3.258831 3.891391 7.434639 2.590948 2.072422 34 H 3.393701 2.307498 6.344943 3.353590 2.058699 35 H 4.382827 4.941134 6.928989 2.531784 5.190697 36 H 4.786431 3.888643 5.438781 3.106233 5.164701 37 H 3.829603 4.586567 7.060130 3.847234 5.932807 38 H 5.193139 4.597703 6.379749 0.976569 2.439069 39 H 6.457745 4.491117 4.495504 2.324086 3.846827 40 H 6.933455 2.569963 2.608202 5.837234 5.206058 41 H 8.351478 5.192144 2.596894 4.754383 5.442316 42 H 5.844880 3.433862 6.098030 4.874756 2.130485 43 H 2.445342 6.812431 11.102911 6.169415 6.683903 44 H 7.989814 6.364050 7.067362 4.607799 3.129209 45 H 4.428957 8.668073 12.652722 7.015657 7.900088 46 H 4.904738 7.477738 10.168591 4.045308 6.161202 47 H 6.771441 10.836543 14.517391 8.493552 9.611117 48 H 7.113938 9.933173 12.431486 6.284705 8.260838 6 7 8 9 10 6 N 0.000000 7 N 5.093763 0.000000 8 N 6.965245 2.252688 0.000000 9 N 7.608567 10.732234 12.732857 0.000000 10 C 3.230968 2.969155 4.488049 10.390791 0.000000 11 C 2.494436 4.447389 5.929827 10.046183 1.559949 12 C 3.587249 2.425707 3.605244 10.452118 1.545801 13 C 4.669458 3.409321 4.386223 11.829845 1.533405 14 C 3.018720 5.376500 7.009931 10.085449 2.550051 15 C 1.298405 4.884406 6.488595 8.867675 2.553579 16 C 5.519577 4.296000 4.660026 12.929075 2.574573 17 C 5.495424 3.688843 4.700531 12.221404 2.546873 18 C 1.376536 5.988149 7.756256 6.861725 4.435824 19 C 6.849029 5.215001 5.202817 14.224111 3.864198 20 C 6.830136 4.713754 5.236737 13.573297 3.841974 21 C 6.059385 2.196954 1.323584 12.314846 3.594870 22 C 2.313966 6.459878 7.932412 7.769709 4.804979 23 C 7.391193 5.364028 5.450381 14.493989 4.329290 24 C 2.453225 6.715016 8.616073 5.392294 5.549629 25 C 6.403220 1.322767 1.352568 11.778912 4.116809 26 C 3.743574 7.843586 9.629081 4.830629 6.819553 27 C 2.828296 6.592963 8.676268 4.831227 5.636767 28 C 4.877500 8.717792 10.571876 3.509219 7.924408 29 C 4.213395 7.606883 9.708228 3.509465 6.928177 30 C 5.069972 8.615890 10.612514 2.590977 7.976336 31 C 6.464263 9.754246 11.758064 1.162663 9.295576 32 H 3.327770 4.959209 6.082591 10.933758 2.142264 33 H 2.973318 2.730974 4.162087 9.480767 2.159807 34 H 4.067882 3.300849 3.916562 11.132162 2.193589 35 H 2.788846 5.287385 7.161668 9.302587 2.828825 36 H 4.057108 5.499149 6.959196 11.051076 2.764483 37 H 3.250473 6.381105 7.969309 10.119645 3.498866 38 H 3.788908 1.921113 4.050901 9.739306 1.932029 39 H 5.268641 3.538001 4.939631 11.520413 2.709143 40 H 7.581016 6.051575 5.757981 15.063235 4.726869 41 H 7.571762 5.289482 5.822762 13.982255 4.712028 42 H 6.410474 3.226026 2.152651 12.919113 4.004118 43 H 3.358015 7.318749 8.674588 7.741258 5.824144 44 H 7.105956 2.102383 2.149524 11.944652 4.950607 45 H 4.108462 8.207480 9.828072 5.631446 7.095206 46 H 2.446424 5.909985 8.071765 5.650439 4.878519 47 H 5.844301 9.637724 11.410683 3.492092 8.893812 48 H 4.842047 7.791407 9.955986 3.492744 7.269629 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523989 2.526589 0.000000 14 C 1.529562 3.901757 3.066624 0.000000 15 C 1.504675 2.906167 3.870943 2.486006 0.000000 16 C 3.155083 3.098697 1.395175 3.813427 4.486557 17 C 3.570392 3.635378 1.396259 3.628658 4.915838 18 C 3.672382 4.449961 5.905582 4.275585 2.218706 19 C 4.435441 4.400201 2.450311 4.832735 5.824573 20 C 4.744293 4.800130 2.441084 4.681986 6.168738 21 C 4.896119 2.530897 3.609361 6.111034 5.431389 22 C 3.910863 4.571907 6.187059 4.756925 2.436326 23 C 5.069566 5.082652 2.795980 5.174597 6.526040 24 C 4.938462 5.579202 7.045044 5.325988 3.582484 25 C 5.634057 3.474969 4.213469 6.560454 6.142897 26 C 6.169020 6.680371 8.326418 6.619299 4.728365 27 C 5.218688 5.878881 7.078306 5.346751 4.120639 28 C 7.360436 7.819805 9.434177 7.689412 5.975595 29 C 6.581060 7.144615 8.348160 6.620528 5.505771 30 C 7.542274 8.027836 9.448879 7.694541 6.305336 31 C 8.916430 9.353195 10.749398 8.998864 7.715492 32 H 1.094340 2.812406 2.633391 2.149607 2.107382 33 H 2.798786 1.093063 3.463440 4.149452 2.579393 34 H 2.762754 1.089947 2.829975 4.230686 3.124539 35 H 2.165274 4.185001 3.537891 1.091002 2.743818 36 H 2.170606 4.234963 2.692080 1.092994 3.440916 37 H 2.162968 4.699322 4.008183 1.093024 2.718731 38 H 3.220052 2.409677 2.727008 3.781530 3.745988 39 H 3.761993 3.869229 2.130359 3.645887 4.943600 40 H 5.145098 5.084897 3.426300 5.607384 6.464663 41 H 5.629051 5.707712 3.426358 5.391034 7.026957 42 H 5.086390 2.870332 3.919258 6.387173 5.615862 43 H 4.944812 5.449414 7.188717 5.797051 3.496168 44 H 6.481070 4.457969 5.010566 7.275184 6.979248 45 H 6.356980 6.821931 8.582124 6.943251 4.859597 46 H 4.565195 5.319148 6.248886 4.562751 3.713249 47 H 8.300201 8.702511 10.410462 8.673909 6.872184 48 H 7.043917 7.602929 8.608993 6.935643 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640163 6.814389 0.000000 19 C 1.384616 2.782721 7.998741 0.000000 20 C 2.758210 1.391171 8.149150 2.424692 0.000000 21 C 3.745218 4.286239 6.826484 4.501799 4.967800 22 C 6.654397 7.289136 1.372955 8.007494 8.555837 23 C 2.367541 2.385236 8.645097 1.386526 1.385662 24 C 7.917181 7.797223 1.469654 9.267074 9.165126 25 C 4.877415 4.314689 7.252671 5.542752 5.040445 26 C 9.117264 9.143841 2.509714 10.483637 10.510481 27 C 8.133869 7.595245 2.481094 9.430997 8.962487 28 C 10.316526 10.141570 3.778458 11.674527 11.520304 29 C 9.454913 8.764040 3.760550 10.735071 10.120866 30 C 10.473361 9.976693 4.270777 11.794201 11.348875 31 C 11.819956 11.195620 5.699071 13.126093 12.557727 32 H 2.736676 3.856212 4.305583 3.967570 4.822939 33 H 4.135616 4.487369 3.628873 5.466148 5.742814 34 H 2.891524 4.123774 4.787379 4.167560 5.117470 35 H 4.548048 3.839404 4.089591 5.566278 4.988468 36 H 3.347006 3.002516 5.342234 4.128575 3.842476 37 H 4.527354 4.630579 4.294448 5.488998 5.574076 38 H 4.015308 2.893669 4.928863 5.068995 4.213308 39 H 3.351918 1.084164 6.606331 3.866823 2.148128 40 H 2.152415 3.866107 8.650564 1.083441 3.410889 41 H 3.842246 2.165456 8.917680 3.400455 1.084121 42 H 3.676740 4.781635 7.099740 4.361693 5.342941 43 H 7.572961 8.328516 2.219776 8.915363 9.581943 44 H 5.763268 4.862503 7.957084 6.323606 5.493067 45 H 9.229239 9.525604 2.744175 10.600402 10.868398 46 H 7.384640 6.650080 2.668755 8.634105 8.002312 47 H 11.240541 11.164883 4.653918 12.608452 12.543404 48 H 9.804353 8.857219 4.628126 11.028202 10.178717 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039571 8.844989 0.000000 24 C 7.829418 2.537077 9.800740 0.000000 25 C 2.089262 7.654326 5.589869 7.957141 0.000000 26 C 8.832721 3.023226 11.093415 1.402930 9.030987 27 C 8.047324 3.775618 9.772207 1.402359 7.829065 28 C 9.883646 4.406633 12.200183 2.424392 9.869724 29 C 9.185734 4.956929 11.006871 2.425270 8.778172 30 C 10.048516 5.215271 12.166158 2.801317 9.758549 31 C 11.280571 6.619936 13.437483 4.229631 10.842306 32 H 4.931897 4.210328 4.841146 5.685564 6.023752 33 H 3.201076 3.814188 6.125397 4.662843 3.870506 34 H 2.644239 4.596444 5.107486 6.057161 4.134350 35 H 6.395068 4.866620 5.723307 4.890100 6.515651 36 H 6.130183 5.780574 4.312130 6.390248 6.560752 37 H 6.992288 4.638615 5.929277 5.349279 7.579683 38 H 3.676282 5.656428 5.115812 5.627086 3.138942 39 H 4.673804 7.271888 3.372225 7.419985 4.258837 40 H 5.013296 8.508945 2.162166 9.982540 6.291760 41 H 5.752800 9.428332 2.144641 9.837127 5.505506 42 H 1.081205 6.933248 5.137622 8.217340 3.149045 43 H 7.602572 1.080619 9.816383 2.947120 8.460728 44 H 3.135031 8.473593 6.176464 8.521339 1.081467 45 H 8.944245 2.725138 11.329608 2.165028 9.367656 46 H 7.483502 4.041560 8.876602 2.146431 7.166095 47 H 10.711915 5.065679 13.185167 3.407462 10.756153 48 H 9.546020 5.899338 11.167652 3.408631 8.920479 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384377 2.787953 0.000000 29 C 2.789125 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401185 0.000000 31 C 3.716428 3.716587 2.451651 2.451498 1.428314 32 H 6.806950 6.137005 8.074143 7.515959 8.388966 33 H 5.702532 5.025390 6.817116 6.259733 7.062539 34 H 7.053582 6.555522 8.282990 7.862000 8.645563 35 H 6.244844 4.653635 7.180628 5.842804 7.012844 36 H 7.699467 6.337533 8.754513 7.578678 8.706223 37 H 6.537425 5.502656 7.626111 6.756092 7.725688 38 H 6.922971 5.327150 7.787098 6.403053 7.564514 39 H 8.795968 7.039759 9.685872 8.116180 9.387708 40 H 11.140758 10.253867 12.380361 11.585385 12.589243 41 H 11.208766 9.502729 12.145390 10.583318 11.865251 42 H 9.153985 8.591963 10.284643 9.786113 10.577662 43 H 2.914465 4.322624 4.250905 5.322128 5.296513 44 H 9.592853 8.246381 10.320200 9.076083 10.086471 45 H 1.084896 3.404088 2.129717 3.873937 3.387456 46 H 3.392565 1.084075 3.871955 2.146713 3.396532 47 H 2.146224 3.872649 1.084703 3.409392 2.159078 48 H 3.873958 2.147880 3.409591 1.084841 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382853 3.255855 0.000000 34 H 10.009781 2.600642 1.779359 0.000000 35 H 8.253079 3.058782 4.262304 4.741960 0.000000 36 H 9.983806 2.497217 4.715086 4.522292 1.776201 37 H 9.031946 2.474113 4.856186 4.871233 1.774238 38 H 8.735340 4.031690 2.595587 3.460931 3.485530 39 H 10.537994 4.316344 4.524814 4.583193 3.536935 40 H 13.947802 4.492460 6.144167 4.647942 6.436535 41 H 13.011063 5.802899 6.595922 6.117688 5.550432 42 H 11.855576 4.892672 3.584222 2.543385 6.828141 43 H 6.630504 5.142560 4.653883 5.377219 5.923062 44 H 11.074442 6.955242 4.764884 5.186565 7.110756 45 H 4.579415 6.841231 5.856590 7.034424 6.728146 46 H 4.595267 5.568567 4.592329 6.086606 3.763726 47 H 2.674670 8.952496 7.678788 9.101104 8.210653 48 H 2.674655 8.044180 6.784443 8.412347 6.042119 36 37 38 39 40 36 H 0.000000 37 H 1.772509 0.000000 38 H 3.982932 4.816759 0.000000 39 H 3.162281 4.703713 2.407473 0.000000 40 H 4.931381 6.133371 6.047610 4.950174 0.000000 41 H 4.514426 6.282040 4.762391 2.499008 4.299208 42 H 6.394158 7.165912 4.506800 5.344450 4.653024 43 H 6.815861 5.598927 6.651026 8.332543 9.348805 44 H 7.244212 8.325855 3.662486 4.640549 7.107489 45 H 8.026972 6.782059 7.417686 9.289825 11.168902 46 H 5.484494 4.851526 4.468782 6.039693 9.508447 47 H 9.750046 8.557674 8.798330 10.735799 13.276485 48 H 7.809880 7.144137 6.524167 8.104406 11.935757 41 42 43 44 45 41 H 0.000000 42 H 6.217654 0.000000 43 H 10.473568 7.597243 0.000000 44 H 5.767382 4.166331 9.282292 0.000000 45 H 11.639423 9.143713 2.246340 10.010923 0.000000 46 H 8.494647 8.087828 4.795981 7.560195 4.296988 47 H 13.190851 11.066281 4.697617 11.212125 2.451830 48 H 10.536138 10.232465 6.345083 9.104508 4.958746 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479481 4.305235 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): 0.2760305 0.0623269 0.0596359 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 3094.3976260988 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.15D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.04D-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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2953 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3289 2866. Error on total polarization charges = 0.02102 SCF Done: E(RPBE1PBE) = -1794.14466064 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0033 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 0.12588990D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2953 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3289 2866. 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 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 15 New state 10 was old state 18 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 5 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 Iteration 8 Dimension 142 NMult 138 NNew 4 Iteration 9 Dimension 144 NMult 142 NNew 2 Convergence on energies, max DE= 4.51D-06. *********************************************************************** 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 -2.3664 -0.6823 1.1383 7.3611 0.7392 2 -0.6172 0.0223 -0.2744 0.4567 0.0515 3 0.7980 0.1467 -0.1384 0.6775 0.0811 4 -0.6668 0.0243 -0.0649 0.4494 0.0546 5 -0.4555 -0.0495 0.0832 0.2169 0.0268 6 0.2625 0.1408 -0.3955 0.2452 0.0317 7 0.7112 0.0869 -0.0197 0.5137 0.0665 8 -0.3639 -0.2710 0.7581 0.7806 0.1031 9 0.4845 -0.0591 0.1137 0.2512 0.0337 10 0.2418 -0.0701 0.1322 0.0808 0.0109 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3562 0.1026 -0.1716 0.1669 0.7385 2 0.1040 -0.0040 0.0467 0.0130 0.0513 3 -0.1433 -0.0265 0.0246 0.0218 0.0811 4 0.1219 -0.0046 0.0130 0.0150 0.0550 5 0.0846 0.0086 -0.0154 0.0075 0.0269 6 -0.0508 -0.0275 0.0776 0.0094 0.0322 7 -0.1385 -0.0169 0.0028 0.0195 0.0669 8 0.0724 0.0534 -0.1504 0.0307 0.1034 9 -0.0969 0.0095 -0.0229 0.0100 0.0331 10 -0.0497 0.0171 -0.0256 0.0034 0.0113 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1333 1.5889 1.2084 2 -0.2078 0.4691 0.3312 3 0.1169 -0.5107 -0.4632 4 -0.2307 0.9388 0.4591 5 0.1544 0.4119 0.2457 6 0.0423 -0.5616 -0.3387 7 0.0951 -0.7600 -0.4217 8 -0.0869 1.9373 0.6497 9 -0.0713 0.1263 -0.0434 10 0.2815 0.2733 -0.2696 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.3633 -0.3171 -0.5113 0.6289 -1.2025 0.2983 2 0.5388 -0.0449 0.2030 -0.0350 0.0507 -0.1626 3 -1.4034 0.0959 -0.0359 -0.1611 0.4486 0.0125 4 -0.4271 -0.0690 0.4934 0.0270 -0.7504 -0.3179 5 0.8310 -0.0121 0.0214 0.0780 -0.2733 -0.0922 6 -1.4778 0.1254 -0.1154 -0.1958 0.1668 -0.0398 7 -0.8064 0.0278 0.0714 -0.1736 0.7914 0.0315 8 1.0089 -0.1238 -0.0233 0.3446 -1.3537 0.1126 9 -1.0093 -0.0226 -0.0415 -0.0490 -0.2503 0.0365 10 -0.5499 0.1045 -0.0724 -0.0491 -0.2716 -0.0069 <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 -67.6652 127.5410 -44.9095 4.9888 89.78 2 25.4211 -44.7206 -14.1666 -11.1554 96.60 3 19.7736 -51.1653 -26.2110 -19.2009 98.14 4 -2.7669 -118.8164 18.9232 -34.2200 101.63 5 1.6708 5.1057 42.0929 16.2898 72.91 6 -39.2023 -20.4862 12.1653 -15.8411 101.82 7 44.5912 -33.2062 -17.0240 -1.8796 90.73 8 46.8621 -78.6294 29.8757 -0.6305 90.08 9 10.0205 5.7082 16.2851 10.6713 53.03 10 30.5321 -14.0237 -25.0530 -2.8482 95.03 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) 1 223.0684 766.6773 -972.6726 5.6910 2 -90.6848 -7.4072 64.2612 -11.2770 3 -65.9882 52.9983 -45.3263 -19.4387 4 -108.8091 -16.1006 21.0669 -34.6143 5 49.7242 14.4130 -14.4603 16.5590 6 -7.8613 55.9218 -94.7384 -15.5593 7 -47.8471 46.6761 -5.8779 -2.3496 8 -22.3740 371.3307 -348.3139 0.2143 9 24.4375 5.2818 3.4894 11.0695 10 -48.1359 13.5427 25.1963 -3.1323 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8430 -0.0700 -0.1953 1.1083 0.7388 2 -0.0642 -0.0001 -0.0128 0.0771 0.0514 3 -0.1143 -0.0039 -0.0034 0.1216 0.0811 4 -0.0813 -0.0001 -0.0008 0.0822 0.0548 5 -0.0386 -0.0004 -0.0013 0.0403 0.0268 6 -0.0133 -0.0039 -0.0307 0.0479 0.0319 7 -0.0985 -0.0015 -0.0001 0.1000 0.0667 8 -0.0263 -0.0145 -0.1140 0.1548 0.1032 9 -0.0469 -0.0006 -0.0026 0.0501 0.0334 10 -0.0120 -0.0012 -0.0034 0.0166 0.0111 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0985 eV 302.51 nm f=0.7392 =0.000 113 -> 114 0.69995 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.99404183 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 4.6038 eV 269.31 nm f=0.0515 =0.000 110 -> 114 -0.37579 113 -> 115 0.55244 113 -> 117 -0.16307 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8862 eV 253.74 nm f=0.0811 =0.000 108 -> 114 0.16132 109 -> 114 0.12083 112 -> 114 0.65838 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9601 eV 249.97 nm f=0.0546 =0.000 107 -> 114 0.14252 109 -> 114 -0.11235 110 -> 114 0.38195 113 -> 115 0.39012 113 -> 117 0.32296 113 -> 118 0.14145 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0409 eV 245.96 nm f=0.0268 =0.000 106 -> 114 0.15773 108 -> 114 0.41114 109 -> 114 0.45818 112 -> 114 -0.20367 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2730 eV 235.13 nm f=0.0317 =0.000 107 -> 114 0.10617 111 -> 114 0.44083 111 -> 115 -0.10940 111 -> 117 -0.13187 111 -> 118 0.17258 112 -> 116 -0.32595 113 -> 116 -0.29951 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2853 eV 234.59 nm f=0.0665 =0.000 107 -> 114 0.16382 108 -> 114 0.11287 111 -> 114 0.44828 111 -> 118 -0.17183 112 -> 116 0.30394 113 -> 116 0.25372 113 -> 117 0.15289 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3883 eV 230.10 nm f=0.1031 =0.000 107 -> 114 -0.29599 110 -> 114 0.36622 111 -> 114 0.27699 113 -> 115 0.10831 113 -> 116 0.18078 113 -> 117 -0.32473 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4718 eV 226.59 nm f=0.0337 =0.000 107 -> 114 0.19432 108 -> 114 0.11385 109 -> 114 -0.12351 111 -> 118 0.10419 112 -> 116 -0.20759 113 -> 116 0.34996 113 -> 118 0.14931 113 -> 120 -0.28662 113 -> 121 -0.25800 113 -> 122 0.15676 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4979 eV 225.51 nm f=0.0109 =0.000 112 -> 116 -0.18603 113 -> 116 0.34529 113 -> 119 0.21717 113 -> 120 0.36088 113 -> 121 0.26731 113 -> 122 -0.15940 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06859 -24.80316 -24.79818 -19.21308 -14.49102 Alpha occ. eigenvalues -- -14.42809 -14.39535 -14.39468 -14.39238 -10.33324 Alpha occ. eigenvalues -- -10.32946 -10.31943 -10.30545 -10.30377 -10.28635 Alpha occ. eigenvalues -- -10.28416 -10.28042 -10.27954 -10.27936 -10.26856 Alpha occ. eigenvalues -- -10.26617 -10.25910 -10.25681 -10.25614 -10.25546 Alpha occ. eigenvalues -- -10.24930 -10.24916 -10.24885 -10.24473 -10.24300 Alpha occ. eigenvalues -- -10.21627 -8.05169 -5.98806 -5.98453 -5.98219 Alpha occ. eigenvalues -- -1.28427 -1.28129 -1.13775 -1.07793 -1.01273 Alpha occ. eigenvalues -- -0.95442 -0.95159 -0.91529 -0.91427 -0.89054 Alpha occ. eigenvalues -- -0.85934 -0.83878 -0.83226 -0.80519 -0.79781 Alpha occ. eigenvalues -- -0.79728 -0.77733 -0.75904 -0.70325 -0.68769 Alpha occ. eigenvalues -- -0.67047 -0.66899 -0.66760 -0.65582 -0.63547 Alpha occ. eigenvalues -- -0.62966 -0.61516 -0.60071 -0.58689 -0.57441 Alpha occ. eigenvalues -- -0.56957 -0.56390 -0.55152 -0.54282 -0.52568 Alpha occ. eigenvalues -- -0.52403 -0.51525 -0.50610 -0.50178 -0.50068 Alpha occ. eigenvalues -- -0.48990 -0.48291 -0.47416 -0.47275 -0.46385 Alpha occ. eigenvalues -- -0.46270 -0.45880 -0.45549 -0.45296 -0.44776 Alpha occ. eigenvalues -- -0.43706 -0.42691 -0.42569 -0.41820 -0.41355 Alpha occ. eigenvalues -- -0.40219 -0.40107 -0.39425 -0.39047 -0.38598 Alpha occ. eigenvalues -- -0.38537 -0.38439 -0.37970 -0.37657 -0.36764 Alpha occ. eigenvalues -- -0.35996 -0.35026 -0.32815 -0.31998 -0.31710 Alpha occ. eigenvalues -- -0.31436 -0.30382 -0.29798 -0.29428 -0.29139 Alpha occ. eigenvalues -- -0.28459 -0.27111 -0.24690 Alpha virt. eigenvalues -- -0.07449 -0.04081 -0.02880 -0.02401 -0.01655 Alpha virt. eigenvalues -- -0.01347 -0.00304 -0.00164 0.00757 0.01064 Alpha virt. eigenvalues -- 0.01463 0.01569 0.01967 0.02106 0.02178 Alpha virt. eigenvalues -- 0.02682 0.03026 0.03153 0.03337 0.03469 Alpha virt. eigenvalues -- 0.03893 0.04071 0.04834 0.05196 0.05299 Alpha virt. eigenvalues -- 0.05581 0.05819 0.05914 0.06078 0.06783 Alpha virt. eigenvalues -- 0.07077 0.07510 0.07570 0.08019 0.08328 Alpha virt. eigenvalues -- 0.08442 0.08507 0.09003 0.09239 0.09639 Alpha virt. eigenvalues -- 0.09830 0.10135 0.10309 0.10595 0.11113 Alpha virt. eigenvalues -- 0.11259 0.11405 0.11559 0.11893 0.12021 Alpha virt. eigenvalues -- 0.12077 0.12364 0.12594 0.12675 0.12990 Alpha virt. eigenvalues -- 0.13046 0.13244 0.13257 0.13419 0.13669 Alpha virt. eigenvalues -- 0.13868 0.13899 0.13968 0.14273 0.14586 Alpha virt. eigenvalues -- 0.14695 0.14793 0.15091 0.15326 0.15499 Alpha virt. eigenvalues -- 0.15724 0.16034 0.16146 0.16595 0.16676 Alpha virt. eigenvalues -- 0.16848 0.16963 0.17151 0.17399 0.17569 Alpha virt. eigenvalues -- 0.17727 0.18074 0.18322 0.18445 0.18657 Alpha virt. eigenvalues -- 0.18670 0.19064 0.19253 0.19449 0.19669 Alpha virt. eigenvalues -- 0.19934 0.20116 0.20303 0.20481 0.20814 Alpha virt. eigenvalues -- 0.21056 0.21139 0.21557 0.21635 0.21843 Alpha virt. eigenvalues -- 0.22316 0.22516 0.22987 0.23207 0.23245 Alpha virt. eigenvalues -- 0.23591 0.23641 0.23936 0.24139 0.24381 Alpha virt. eigenvalues -- 0.24507 0.24780 0.24986 0.25187 0.25341 Alpha virt. eigenvalues -- 0.25440 0.26010 0.26285 0.26455 0.26503 Alpha virt. eigenvalues -- 0.26791 0.26925 0.27134 0.27256 0.27462 Alpha virt. eigenvalues -- 0.27550 0.27789 0.28122 0.28345 0.28597 Alpha virt. eigenvalues -- 0.28667 0.28866 0.29067 0.29268 0.29538 Alpha virt. eigenvalues -- 0.29997 0.30133 0.30168 0.30480 0.31053 Alpha virt. eigenvalues -- 0.31110 0.31180 0.31338 0.31649 0.32150 Alpha virt. eigenvalues -- 0.32215 0.32677 0.32992 0.33199 0.33403 Alpha virt. eigenvalues -- 0.33773 0.34235 0.34355 0.34477 0.34929 Alpha virt. eigenvalues -- 0.35301 0.35397 0.35661 0.36028 0.36276 Alpha virt. eigenvalues -- 0.36645 0.36929 0.37328 0.37560 0.37683 Alpha virt. eigenvalues -- 0.37890 0.38093 0.38495 0.38758 0.39470 Alpha virt. eigenvalues -- 0.39727 0.40067 0.40131 0.40470 0.40793 Alpha virt. eigenvalues -- 0.41010 0.41116 0.41472 0.41615 0.42062 Alpha virt. eigenvalues -- 0.42534 0.42709 0.42922 0.43390 0.43619 Alpha virt. eigenvalues -- 0.43924 0.44326 0.44612 0.44747 0.45285 Alpha virt. eigenvalues -- 0.45787 0.45957 0.46409 0.46770 0.46896 Alpha virt. eigenvalues -- 0.47114 0.47588 0.47682 0.48093 0.48427 Alpha virt. eigenvalues -- 0.48626 0.48796 0.49376 0.49756 0.49852 Alpha virt. eigenvalues -- 0.50867 0.50929 0.51168 0.51286 0.51971 Alpha virt. eigenvalues -- 0.52325 0.52693 0.53291 0.53415 0.53810 Alpha virt. eigenvalues -- 0.54298 0.54749 0.54883 0.55044 0.55599 Alpha virt. eigenvalues -- 0.55972 0.56269 0.56598 0.56805 0.57112 Alpha virt. eigenvalues -- 0.57621 0.57729 0.58029 0.58866 0.59133 Alpha virt. eigenvalues -- 0.59461 0.59687 0.59745 0.59974 0.60106 Alpha virt. eigenvalues -- 0.60377 0.61176 0.61735 0.61954 0.62295 Alpha virt. eigenvalues -- 0.62398 0.62664 0.63376 0.63501 0.63767 Alpha virt. eigenvalues -- 0.64135 0.64497 0.64640 0.65102 0.65343 Alpha virt. eigenvalues -- 0.66373 0.66456 0.66546 0.66870 0.67029 Alpha virt. eigenvalues -- 0.67753 0.67991 0.68211 0.68732 0.68789 Alpha virt. eigenvalues -- 0.69304 0.69435 0.69741 0.69995 0.70396 Alpha virt. eigenvalues -- 0.70770 0.71004 0.71477 0.71994 0.72125 Alpha virt. eigenvalues -- 0.72406 0.72774 0.73323 0.73417 0.73794 Alpha virt. eigenvalues -- 0.74418 0.74454 0.74703 0.74998 0.75347 Alpha virt. eigenvalues -- 0.75864 0.75998 0.76517 0.76562 0.76926 Alpha virt. eigenvalues -- 0.77367 0.77622 0.77772 0.78066 0.78247 Alpha virt. eigenvalues -- 0.78329 0.78888 0.79418 0.79692 0.79808 Alpha virt. eigenvalues -- 0.80047 0.80818 0.81141 0.81268 0.81739 Alpha virt. eigenvalues -- 0.81803 0.81992 0.82174 0.82957 0.83314 Alpha virt. eigenvalues -- 0.83965 0.84084 0.84268 0.84912 0.85393 Alpha virt. eigenvalues -- 0.85473 0.85867 0.86228 0.86616 0.87040 Alpha virt. eigenvalues -- 0.87534 0.87735 0.88238 0.88484 0.88798 Alpha virt. eigenvalues -- 0.89268 0.89649 0.89905 0.90195 0.90397 Alpha virt. eigenvalues -- 0.90741 0.91215 0.91410 0.91684 0.91866 Alpha virt. eigenvalues -- 0.92269 0.92491 0.92792 0.93014 0.93280 Alpha virt. eigenvalues -- 0.93669 0.94002 0.94534 0.94787 0.94950 Alpha virt. eigenvalues -- 0.95468 0.95946 0.96420 0.96571 0.97033 Alpha virt. eigenvalues -- 0.97210 0.97370 0.98026 0.98265 0.98627 Alpha virt. eigenvalues -- 0.98866 0.99383 0.99583 1.00398 1.00916 Alpha virt. eigenvalues -- 1.01308 1.01912 1.02242 1.02435 1.02613 Alpha virt. eigenvalues -- 1.03042 1.03648 1.03970 1.04275 1.05233 Alpha virt. eigenvalues -- 1.05572 1.06018 1.06179 1.06549 1.07274 Alpha virt. eigenvalues -- 1.07526 1.08107 1.08240 1.09255 1.09677 Alpha virt. eigenvalues -- 1.09780 1.10331 1.11037 1.11195 1.11694 Alpha virt. eigenvalues -- 1.12379 1.12505 1.13254 1.13626 1.13897 Alpha virt. eigenvalues -- 1.14747 1.15239 1.15781 1.16227 1.16588 Alpha virt. eigenvalues -- 1.16752 1.17567 1.18140 1.18833 1.19328 Alpha virt. eigenvalues -- 1.19945 1.20349 1.20786 1.21474 1.21845 Alpha virt. eigenvalues -- 1.21927 1.22275 1.22720 1.23700 1.24047 Alpha virt. eigenvalues -- 1.24125 1.24372 1.25132 1.25483 1.27037 Alpha virt. eigenvalues -- 1.27396 1.27751 1.28350 1.28695 1.29036 Alpha virt. eigenvalues -- 1.29421 1.29695 1.30135 1.30648 1.31358 Alpha virt. eigenvalues -- 1.32105 1.32254 1.33399 1.34151 1.34473 Alpha virt. eigenvalues -- 1.34856 1.35466 1.35652 1.36264 1.37328 Alpha virt. eigenvalues -- 1.37613 1.38507 1.38768 1.39232 1.40289 Alpha virt. eigenvalues -- 1.40487 1.41198 1.42613 1.43217 1.43893 Alpha virt. eigenvalues -- 1.43923 1.43992 1.44526 1.44833 1.45247 Alpha virt. eigenvalues -- 1.45482 1.46544 1.46927 1.47076 1.47377 Alpha virt. eigenvalues -- 1.48285 1.48662 1.48831 1.49900 1.50745 Alpha virt. eigenvalues -- 1.51885 1.52914 1.53180 1.53807 1.54129 Alpha virt. eigenvalues -- 1.55072 1.55135 1.56208 1.56296 1.56654 Alpha virt. eigenvalues -- 1.57702 1.58665 1.58841 1.59921 1.61222 Alpha virt. eigenvalues -- 1.61346 1.61660 1.62688 1.62874 1.63855 Alpha virt. eigenvalues -- 1.64846 1.65087 1.66552 1.67515 1.67653 Alpha virt. eigenvalues -- 1.68011 1.69277 1.70230 1.70853 1.71997 Alpha virt. eigenvalues -- 1.72796 1.74209 1.74656 1.74964 1.75458 Alpha virt. eigenvalues -- 1.76541 1.77677 1.78186 1.78725 1.79772 Alpha virt. eigenvalues -- 1.80243 1.80750 1.81483 1.81591 1.82516 Alpha virt. eigenvalues -- 1.84416 1.85300 1.85657 1.87397 1.87461 Alpha virt. eigenvalues -- 1.88747 1.89889 1.90492 1.91187 1.92366 Alpha virt. eigenvalues -- 1.92864 1.93337 1.93589 1.94604 1.95874 Alpha virt. eigenvalues -- 1.96554 1.96947 1.98497 1.98876 1.99471 Alpha virt. eigenvalues -- 1.99952 2.01863 2.02511 2.02583 2.03478 Alpha virt. eigenvalues -- 2.04800 2.05200 2.05840 2.06212 2.08315 Alpha virt. eigenvalues -- 2.08940 2.09373 2.10264 2.10657 2.11770 Alpha virt. eigenvalues -- 2.12692 2.13789 2.15197 2.15857 2.17506 Alpha virt. eigenvalues -- 2.18155 2.18508 2.20459 2.20730 2.21824 Alpha virt. eigenvalues -- 2.24100 2.25449 2.26115 2.27156 2.27902 Alpha virt. eigenvalues -- 2.28665 2.29886 2.31105 2.31795 2.31933 Alpha virt. eigenvalues -- 2.34688 2.35736 2.36497 2.37418 2.37760 Alpha virt. eigenvalues -- 2.39496 2.40316 2.41026 2.42481 2.43963 Alpha virt. eigenvalues -- 2.44474 2.46215 2.48178 2.48575 2.48916 Alpha virt. eigenvalues -- 2.50462 2.50886 2.51467 2.52121 2.53973 Alpha virt. eigenvalues -- 2.54582 2.55389 2.57315 2.58143 2.58865 Alpha virt. eigenvalues -- 2.59511 2.60502 2.60964 2.63473 2.65043 Alpha virt. eigenvalues -- 2.65550 2.66447 2.68421 2.69171 2.69270 Alpha virt. eigenvalues -- 2.71580 2.73420 2.76084 2.76940 2.78565 Alpha virt. eigenvalues -- 2.79571 2.80793 2.81945 2.82259 2.84803 Alpha virt. eigenvalues -- 2.85973 2.86912 2.88877 2.89685 2.90323 Alpha virt. eigenvalues -- 2.91490 2.92081 2.92558 2.92655 2.92922 Alpha virt. eigenvalues -- 2.93625 2.95869 2.96130 2.97187 2.97314 Alpha virt. eigenvalues -- 2.97968 2.98525 2.99577 3.00857 3.02158 Alpha virt. eigenvalues -- 3.02701 3.04755 3.05128 3.05839 3.07168 Alpha virt. eigenvalues -- 3.09542 3.09853 3.11838 3.12212 3.12269 Alpha virt. eigenvalues -- 3.14835 3.14993 3.15998 3.16326 3.17318 Alpha virt. eigenvalues -- 3.17625 3.18118 3.18731 3.20381 3.20943 Alpha virt. eigenvalues -- 3.21382 3.22055 3.24093 3.24828 3.25459 Alpha virt. eigenvalues -- 3.26066 3.26426 3.27518 3.28150 3.29328 Alpha virt. eigenvalues -- 3.30207 3.30933 3.32914 3.33501 3.34105 Alpha virt. eigenvalues -- 3.34825 3.35435 3.35679 3.36605 3.36856 Alpha virt. eigenvalues -- 3.38010 3.38563 3.39744 3.39971 3.40796 Alpha virt. eigenvalues -- 3.41755 3.42242 3.42395 3.42871 3.43382 Alpha virt. eigenvalues -- 3.43771 3.44974 3.45520 3.46305 3.46416 Alpha virt. eigenvalues -- 3.47172 3.47433 3.47945 3.48414 3.49124 Alpha virt. eigenvalues -- 3.49852 3.50627 3.50800 3.51285 3.51842 Alpha virt. eigenvalues -- 3.52173 3.52895 3.53049 3.53758 3.54803 Alpha virt. eigenvalues -- 3.55770 3.56430 3.57908 3.57953 3.58969 Alpha virt. eigenvalues -- 3.59978 3.60640 3.60769 3.61537 3.61986 Alpha virt. eigenvalues -- 3.62139 3.62646 3.63130 3.63226 3.64650 Alpha virt. eigenvalues -- 3.65057 3.65523 3.66421 3.66778 3.67780 Alpha virt. eigenvalues -- 3.68245 3.68444 3.68990 3.69298 3.69803 Alpha virt. eigenvalues -- 3.69922 3.70850 3.71352 3.71868 3.72445 Alpha virt. eigenvalues -- 3.73166 3.73399 3.74508 3.75291 3.76188 Alpha virt. eigenvalues -- 3.77028 3.77261 3.77513 3.79125 3.79362 Alpha virt. eigenvalues -- 3.79773 3.80473 3.81654 3.81796 3.83244 Alpha virt. eigenvalues -- 3.84998 3.85609 3.86561 3.86657 3.87173 Alpha virt. eigenvalues -- 3.87469 3.88681 3.89239 3.90473 3.91176 Alpha virt. eigenvalues -- 3.92307 3.92773 3.93791 3.94383 3.94964 Alpha virt. eigenvalues -- 3.96583 3.97929 3.99246 4.00661 4.01123 Alpha virt. eigenvalues -- 4.01523 4.02832 4.03098 4.04059 4.06146 Alpha virt. eigenvalues -- 4.06931 4.08133 4.08939 4.09923 4.10134 Alpha virt. eigenvalues -- 4.10445 4.11592 4.12310 4.13271 4.15009 Alpha virt. eigenvalues -- 4.16084 4.16630 4.18132 4.19265 4.19818 Alpha virt. eigenvalues -- 4.21166 4.21958 4.23787 4.24795 4.27207 Alpha virt. eigenvalues -- 4.27856 4.29045 4.29505 4.32983 4.34586 Alpha virt. eigenvalues -- 4.41972 4.42307 4.43827 4.46289 4.54550 Alpha virt. eigenvalues -- 4.55403 4.56111 4.58993 4.60101 4.60446 Alpha virt. eigenvalues -- 4.67771 4.70823 4.72028 4.79981 4.81928 Alpha virt. eigenvalues -- 4.83566 4.84515 4.85707 4.87160 4.89708 Alpha virt. eigenvalues -- 4.90452 4.97804 5.03468 5.05345 5.06126 Alpha virt. eigenvalues -- 5.06518 5.09758 5.10484 5.10904 5.13498 Alpha virt. eigenvalues -- 5.13881 5.16144 5.16814 5.20894 5.22456 Alpha virt. eigenvalues -- 5.25808 5.28982 5.29977 5.31844 5.32635 Alpha virt. eigenvalues -- 5.36345 5.38175 5.42876 5.45164 5.49238 Alpha virt. eigenvalues -- 5.57560 5.57984 5.61569 5.69249 5.71542 Alpha virt. eigenvalues -- 5.77705 5.83103 5.98324 5.99254 6.39432 Alpha virt. eigenvalues -- 6.49780 6.54711 6.67177 6.80626 6.91482 Alpha virt. eigenvalues -- 7.03517 7.13229 7.23252 7.30047 7.52963 Alpha virt. eigenvalues -- 8.22635 8.28405 8.30013 8.30821 8.32155 Alpha virt. eigenvalues -- 8.33342 8.35448 8.36420 8.37910 8.41444 Alpha virt. eigenvalues -- 8.42594 8.45727 8.46043 8.46382 8.46763 Alpha virt. eigenvalues -- 8.51373 8.52255 8.53518 8.54629 8.55001 Alpha virt. eigenvalues -- 8.56305 8.56836 8.56940 8.58213 8.59630 Alpha virt. eigenvalues -- 8.59866 8.60391 8.62444 8.62471 8.64098 Alpha virt. eigenvalues -- 8.65715 8.69563 8.70351 8.73787 8.75075 Alpha virt. eigenvalues -- 8.75757 8.76766 8.79220 8.79492 8.80697 Alpha virt. eigenvalues -- 8.81501 8.82538 8.82844 8.83677 8.84893 Alpha virt. eigenvalues -- 8.86690 8.88028 8.92553 8.93688 8.97636 Alpha virt. eigenvalues -- 8.98994 9.01737 9.11069 9.20643 9.21904 Alpha virt. eigenvalues -- 9.23713 9.29777 9.30626 9.55486 9.60516 Alpha virt. eigenvalues -- 9.79800 9.82660 17.45204 17.87679 17.96181 Alpha virt. eigenvalues -- 23.81844 23.84430 23.98342 24.04644 24.09240 Alpha virt. eigenvalues -- 24.11637 24.13047 24.13609 24.15105 24.16967 Alpha virt. eigenvalues -- 24.18083 24.18543 24.20109 24.22265 24.26346 Alpha virt. eigenvalues -- 24.27913 24.28630 24.30160 24.31949 24.35906 Alpha virt. eigenvalues -- 24.36023 24.39857 35.72669 35.75178 35.85172 Alpha virt. eigenvalues -- 35.89762 35.99155 50.30697 67.00790 67.06408 Alpha virt. eigenvalues -- 189.64692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.225604 -0.006562 0.000023 -0.008703 -0.068905 -0.057543 2 F -0.006562 9.233930 -0.001301 -0.003502 -0.010138 0.000221 3 F 0.000023 -0.001301 9.373963 0.000018 0.000002 -0.000002 4 O -0.008703 -0.003502 0.000018 8.485631 -0.029475 0.006571 5 N -0.068905 -0.010138 0.000002 -0.029475 6.893683 -0.002585 6 N -0.057543 0.000221 -0.000002 0.006571 -0.002585 7.235977 7 N -0.015775 0.001070 -0.000004 0.050551 0.069471 0.002950 8 N -0.001408 0.001102 0.000144 -0.003282 0.099805 -0.000223 9 N 0.000058 0.000000 0.000000 -0.000000 -0.000000 0.000024 10 C -0.582758 -0.095580 0.000188 0.341823 -0.098110 -0.172856 11 C 0.475436 -0.099040 0.000680 -0.228776 -0.144793 -0.273885 12 C 1.058314 0.064806 0.002374 -0.095656 -1.002262 0.131865 13 C -0.221793 -0.035443 0.008657 -0.026313 0.139810 0.015404 14 C -0.135775 0.011440 -0.000554 0.090499 -0.024278 0.026444 15 C -2.299684 0.020129 0.000057 0.023838 -0.044084 0.041249 16 C -0.157752 0.269167 -0.021741 0.058595 0.220185 0.018541 17 C -0.064508 -0.002794 -0.082116 -0.141843 0.284176 0.011075 18 C 2.530787 0.003811 -0.000001 -0.084370 -0.037014 0.135147 19 C -0.019659 -0.056735 -0.157496 0.014969 0.044022 0.004754 20 C 0.012698 -0.007547 -0.136081 0.044249 -0.039830 0.001055 21 C 0.015397 -0.020723 -0.001632 -0.033142 0.221394 0.009930 22 C -2.744227 -0.004413 -0.000001 0.022515 0.010032 -0.000418 23 C -0.015416 0.046820 0.363905 0.016235 0.072915 -0.000567 24 C 0.322672 0.000231 -0.000000 -0.018855 0.000848 -0.182604 25 C -0.000457 -0.002724 -0.000051 0.035586 -0.133690 0.000352 26 C -0.294596 0.000031 -0.000000 -0.002820 -0.001383 0.009702 27 C 0.284621 -0.000015 -0.000000 0.003941 0.001777 0.130686 28 C 0.018882 0.000003 0.000000 -0.000581 -0.000122 0.009985 29 C -0.006409 -0.000009 -0.000000 0.007185 0.000968 0.026148 30 C -0.048690 0.000001 -0.000000 0.000624 0.000171 0.023634 31 C -0.013380 -0.000000 -0.000000 0.000117 0.000026 0.000909 32 H -0.221389 0.025204 -0.000028 -0.009585 -0.025477 0.022222 33 H -0.079852 0.002822 0.000015 0.028714 0.031960 -0.041433 34 H -0.089285 -0.032677 -0.000300 0.018412 0.091636 0.007093 35 H 0.013879 -0.000696 0.000069 -0.016518 -0.001913 -0.021861 36 H -0.017124 0.001497 -0.001177 0.010585 0.011039 0.007168 37 H -0.008961 -0.001013 -0.000004 0.004466 -0.001332 0.014270 38 H 0.005221 -0.000097 0.000113 0.058385 0.000374 -0.004319 39 H -0.003696 -0.001104 -0.005110 0.025289 -0.002375 0.003839 40 H 0.002108 -0.020812 -0.015848 0.000091 -0.003595 -0.000037 41 H 0.000315 0.000638 -0.014315 -0.000297 -0.003104 -0.000028 42 H 0.001145 0.007807 0.000000 -0.001187 -0.083531 0.000446 43 H -0.206584 -0.000101 -0.000000 -0.000180 -0.000777 0.010040 44 H -0.000068 -0.000075 -0.000034 0.001654 0.039484 -0.000099 45 H 0.010105 0.000002 -0.000000 0.000154 -0.000027 0.006389 46 H -0.007105 0.000007 -0.000000 0.004156 -0.000808 0.009351 47 H 0.000636 -0.000000 0.000000 -0.000005 0.000002 -0.000174 48 H 0.001292 -0.000000 0.000000 -0.000098 0.000011 -0.000536 7 8 9 10 11 12 1 S -0.015775 -0.001408 0.000058 -0.582758 0.475436 1.058314 2 F 0.001070 0.001102 0.000000 -0.095580 -0.099040 0.064806 3 F -0.000004 0.000144 0.000000 0.000188 0.000680 0.002374 4 O 0.050551 -0.003282 -0.000000 0.341823 -0.228776 -0.095656 5 N 0.069471 0.099805 -0.000000 -0.098110 -0.144793 -1.002262 6 N 0.002950 -0.000223 0.000024 -0.172856 -0.273885 0.131865 7 N 7.302924 -0.024512 -0.000000 -0.136616 -0.136617 -0.448908 8 N -0.024512 7.024122 0.000000 0.007864 0.005840 0.024532 9 N -0.000000 0.000000 7.085433 -0.000012 0.000023 0.000001 10 C -0.136616 0.007864 -0.000012 15.266872 -1.621021 -3.438809 11 C -0.136617 0.005840 0.000023 -1.621021 9.444777 0.749625 12 C -0.448908 0.024532 0.000001 -3.438809 0.749625 16.236717 13 C 0.180623 -0.019304 -0.000001 2.346449 -1.697106 -2.573920 14 C -0.027010 0.000902 0.000001 0.026413 -0.671961 -0.147447 15 C -0.031140 0.004214 0.000016 -1.795085 0.772405 -0.013334 16 C 0.124867 0.011186 -0.000000 -0.721948 -0.853856 -1.086377 17 C 0.206208 0.011327 0.000000 -1.422052 -0.197786 -2.147374 18 C -0.024670 -0.000868 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35 H -0.015046 0.010667 -0.004709 0.000106 0.000684 0.000007 36 H -0.015066 0.000419 -0.002287 -0.001363 -0.002255 0.000008 37 H 0.622279 -0.001081 0.000847 0.000120 -0.000253 -0.000066 38 H -0.001081 0.438222 -0.027568 -0.000517 -0.000127 0.001669 39 H 0.000847 -0.027568 0.732907 0.002781 -0.005603 -0.000316 40 H 0.000120 -0.000517 0.002781 0.703486 0.002068 0.000136 41 H -0.000253 -0.000127 -0.005603 0.002068 0.670122 -0.000052 42 H -0.000066 0.001669 -0.000316 0.000136 -0.000052 0.658769 43 H -0.001097 -0.000197 0.000044 -0.000006 0.000002 -0.000123 44 H 0.000025 -0.006165 -0.000528 0.000004 0.000154 0.000269 45 H 0.000403 0.000066 -0.000001 0.000000 -0.000000 0.000014 46 H 0.002293 -0.005721 0.000779 0.000002 -0.000027 -0.000035 47 H -0.000007 -0.000011 0.000000 -0.000000 0.000000 -0.000001 48 H -0.000036 0.000231 -0.000031 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.206584 -0.000068 0.010105 -0.007105 0.000636 0.001292 2 F -0.000101 -0.000075 0.000002 0.000007 -0.000000 -0.000000 3 F -0.000000 -0.000034 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000180 0.001654 0.000154 0.004156 -0.000005 -0.000098 5 N -0.000777 0.039484 -0.000027 -0.000808 0.000002 0.000011 6 N 0.010040 -0.000099 0.006389 0.009351 -0.000174 -0.000536 7 N 0.000078 -0.069482 0.000038 -0.001242 -0.000005 -0.000006 8 N -0.000004 -0.024409 -0.000001 -0.000034 -0.000000 0.000001 9 N -0.000002 -0.000000 -0.000294 -0.000790 -0.003131 -0.002309 10 C 0.007468 0.016796 -0.001984 0.033155 -0.000041 -0.002173 11 C -0.004283 0.001434 -0.003362 -0.011378 0.000151 0.000570 12 C -0.013463 -0.013938 0.003710 -0.013353 -0.000130 0.000761 13 C 0.006136 0.003167 -0.000487 0.009175 0.000014 -0.000420 14 C -0.007101 0.000510 0.000018 0.000588 0.000050 0.000458 15 C -0.015392 0.000664 -0.009604 -0.033006 0.001364 0.006255 16 C 0.002603 0.001698 -0.000073 -0.000518 0.000005 -0.000009 17 C 0.000055 0.001510 -0.000061 -0.001890 -0.000004 0.000012 18 C -0.182911 -0.000649 -0.009293 -0.028523 -0.001060 -0.002392 19 C 0.000028 0.002004 0.000010 -0.000268 0.000000 0.000006 20 C -0.000031 -0.001245 -0.000006 -0.001300 -0.000000 0.000034 21 C -0.000796 -0.040014 0.000085 -0.000564 -0.000003 0.000014 22 C 0.543344 0.000014 -0.021329 0.002652 0.009033 -0.001465 23 C 0.000055 -0.000970 -0.000001 -0.000052 0.000000 -0.000002 24 C -0.069723 0.000067 -0.117095 -0.178490 0.051413 0.043244 25 C 0.000104 0.432781 0.000008 0.000224 0.000000 -0.000014 26 C 0.101120 -0.000059 0.408576 0.005382 -0.008662 -0.004070 27 C -0.022579 -0.000101 0.014115 0.416784 -0.006772 -0.023471 28 C -0.033100 0.000008 0.064870 -0.016453 0.352691 0.038025 29 C 0.013055 0.000053 -0.019983 0.143373 0.027815 0.358431 30 C 0.016416 0.000004 -0.002536 0.004840 -0.039319 -0.032715 31 C 0.001268 0.000001 0.031368 0.034809 -0.077338 -0.071336 32 H 0.010582 -0.000104 -0.000722 -0.001850 0.000026 0.000002 33 H -0.005295 -0.003904 -0.000459 -0.001493 0.000009 -0.000073 34 H 0.004685 0.003412 -0.000505 0.000078 0.000018 0.000009 35 H -0.000307 -0.000038 0.000146 -0.006932 -0.000020 0.000296 36 H -0.000130 -0.000017 -0.000028 -0.000010 0.000001 -0.000007 37 H -0.001097 0.000025 0.000403 0.002293 -0.000007 -0.000036 38 H -0.000197 -0.006165 0.000066 -0.005721 -0.000011 0.000231 39 H 0.000044 -0.000528 -0.000001 0.000779 0.000000 -0.000031 40 H -0.000006 0.000004 0.000000 0.000002 -0.000000 0.000000 41 H 0.000002 0.000154 -0.000000 -0.000027 0.000000 0.000001 42 H -0.000123 0.000269 0.000014 -0.000035 -0.000001 0.000000 43 H 0.896760 0.000004 -0.047669 -0.000761 0.002085 -0.000405 44 H 0.000004 0.677984 -0.000001 0.000091 0.000000 -0.000004 45 H -0.047669 -0.000001 0.720554 -0.000527 -0.016349 0.001974 46 H -0.000761 0.000091 -0.000527 0.718839 0.001923 -0.018236 47 H 0.002085 0.000000 -0.016349 0.001923 0.650525 -0.000683 48 H -0.000405 -0.000004 0.001974 -0.018236 -0.000683 0.649918 Mulliken charges: 1 1 S -0.581130 2 F -0.287637 3 F -0.312412 4 O -0.649662 5 N 0.525818 6 N -0.164273 7 N -0.497737 8 N -0.455714 9 N -0.343482 10 C 0.563732 11 C 0.078217 12 C -0.427558 13 C 0.385067 14 C -0.451450 15 C 1.188281 16 C 0.082056 17 C 0.045420 18 C -0.004685 19 C 0.002684 20 C -0.325539 21 C 0.358508 22 C 0.462494 23 C -0.358828 24 C 1.077406 25 C 0.288389 26 C -0.298961 27 C -0.040145 28 C -0.543459 29 C -0.564235 30 C 1.023973 31 C -0.805579 32 H 0.057697 33 H 0.134302 34 H 0.068257 35 H 0.051480 36 H 0.026032 37 H 0.036194 38 H 0.523247 39 H 0.016471 40 H 0.058490 41 H 0.057318 42 H -0.021792 43 H -0.002917 44 H -0.021888 45 H -0.010210 46 H -0.057135 47 H 0.055954 48 H 0.058943 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.581130 2 F -0.287637 3 F -0.312412 4 O -0.126415 5 N 0.525818 6 N -0.164273 7 N -0.497737 8 N -0.455714 9 N -0.343482 10 C 0.563732 11 C 0.135914 12 C -0.224999 13 C 0.385067 14 C -0.337745 15 C 1.188281 16 C 0.082056 17 C 0.061891 18 C -0.004685 19 C 0.061173 20 C -0.268221 21 C 0.336716 22 C 0.459577 23 C -0.358828 24 C 1.077406 25 C 0.266501 26 C -0.309171 27 C -0.097281 28 C -0.487505 29 C -0.505292 30 C 1.023973 31 C -0.805579 Electronic spatial extent (au): = 17436.4548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5807 Y= -3.7204 Z= 5.9688 Tot= 8.9784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.3502 YY= -194.4622 ZZ= -167.6676 XY= -4.5190 XZ= 27.7120 YZ= -6.4754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5235 YY= 14.3644 ZZ= 41.1591 XY= -4.5190 XZ= 27.7120 YZ= -6.4754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -659.6221 YYY= 3.6322 ZZZ= -29.2783 XYY= 13.4141 XXY= -143.8867 XXZ= 251.9389 XZZ= -27.9695 YZZ= 13.3319 YYZ= -36.3752 XYZ= 30.5754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27047.8647 YYYY= -3051.0960 ZZZZ= -1977.8830 XXXY= -684.9367 XXXZ= 1810.4741 YYYX= 402.2193 YYYZ= -1.1232 ZZZX= 78.2438 ZZZY= 118.8688 XXYY= -4025.0855 XXZZ= -3498.5374 YYZZ= -835.3749 XXYZ= 78.9670 YYXZ= 74.6230 ZZXY= -47.9258 N-N= 3.094397626099D+03 E-N=-1.039511560056D+04 KE= 1.788241733493D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\27-Jun-2023\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf=(cpcm, solvent=acetonitrile)\\Ravuconazole_Conforme r3D_COMPOUND_CID_467825_PBE1PBE_opt_acetonitrile_UV\\0,1\S,0,0.750628, -1.701451,2.561176\F,0,-3.564258,-1.136267,1.728159\F,0,-6.998744,-1.0 92896,-1.44389\O,0,-0.864813,0.296723,-1.249759\N,0,-2.135854,2.031925 ,0.742655\N,0,1.551013,-1.019921,0.226955\N,0,-1.833834,2.740125,-0.36 5739\N,0,-3.515628,3.729808,0.759739\N,0,8.659642,0.911026,-1.678071\C ,0,-1.554958,-0.206893,-0.135104\C,0,-0.884072,-1.560091,0.255035\C,0, -1.43423,0.798751,1.032631\C,0,-3.029957,-0.450574,-0.476175\C,0,-0.80 1555,-2.504411,-0.945386\C,0,0.479736,-1.38173,0.865168\C,0,-3.962325, -0.899052,0.459812\C,0,-3.507841,-0.232067,-1.769783\C,0,2.650974,-0.9 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82\\Version=ES64L-G16RevA.03\HF=-1794.1446606\RMSD=8.695e-09\PG=C01 [X (C22H17F2N5O1S1)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 1 days 4 hours 29 minutes 45.5 seconds. Elapsed time: 0 days 7 hours 7 minutes 51.4 seconds. File lengths (MBytes): RWF= 5213 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 27 07:56:40 2023.