Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_chloroform_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-51568.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= 51570. 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 3-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_chloroform_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chl oroform) ---------------------------------------------------------------------- 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=7,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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_M062X_opt_chloroform_UV -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75145 -1.56014 2.61201 F -3.55221 -0.91102 1.74567 F -6.94308 -0.98305 -1.47779 O -0.78501 0.29812 -1.23024 N -2.19298 2.00365 0.779 N 1.56653 -1.04146 0.23981 N -1.98587 2.73994 -0.33207 N -3.81593 3.46912 0.76375 N 8.68877 0.79661 -1.72484 C -1.5054 -0.18355 -0.1223 C -0.869 -1.54343 0.28529 C -1.37901 0.83168 1.03904 C -2.9769 -0.39879 -0.48939 C -0.78095 -2.49305 -0.91205 C 0.49568 -1.35666 0.89739 C -3.93403 -0.75721 0.45772 C -3.42359 -0.24567 -1.8025 C 2.66484 -0.9365 1.0694 C -5.27065 -0.95932 0.16198 C -4.75661 -0.43993 -2.15306 C -3.29346 2.44115 1.41025 C 2.41009 -1.17961 2.39156 C -5.6556 -0.79339 -1.15991 C 3.96912 -0.57443 0.48328 C -2.9827 3.60769 -0.29613 C 5.15394 -0.66813 1.22514 C 4.02718 -0.12698 -0.84267 C 6.37008 -0.31438 0.66281 C 5.2392 0.22775 -1.4158 C 6.41421 0.13602 -0.66203 C 7.67419 0.50197 -1.25108 H -1.52372 -1.97547 1.0496 H -0.33311 1.13859 1.11752 H -1.70638 0.40687 1.98793 H -0.1172 -2.07268 -1.6682 H -1.76903 -2.64867 -1.35112 H -0.38459 -3.45933 -0.59305 H -1.01929 1.23559 -1.34698 H -2.69814 0.02432 -2.56091 H -5.98015 -1.23294 0.93259 H -5.10088 -0.32205 -3.17328 H -3.66052 1.98906 2.3212 H 3.08855 -1.14851 3.23107 H -3.10505 4.3644 -1.05751 H 5.1323 -1.03192 2.24672 H 3.10888 -0.05979 -1.41407 H 7.28557 -0.38997 1.23859 H 5.28206 0.57636 -2.44155 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560139 2.612007 2 9 0 -3.552208 -0.911015 1.745670 3 9 0 -6.943079 -0.983049 -1.477788 4 8 0 -0.785012 0.298117 -1.230241 5 7 0 -2.192976 2.003648 0.778996 6 7 0 1.566530 -1.041456 0.239810 7 7 0 -1.985872 2.739937 -0.332068 8 7 0 -3.815930 3.469122 0.763748 9 7 0 8.688773 0.796607 -1.724844 10 6 0 -1.505401 -0.183549 -0.122295 11 6 0 -0.868997 -1.543433 0.285290 12 6 0 -1.379007 0.831677 1.039041 13 6 0 -2.976902 -0.398791 -0.489385 14 6 0 -0.780945 -2.493047 -0.912046 15 6 0 0.495677 -1.356664 0.897394 16 6 0 -3.934028 -0.757207 0.457717 17 6 0 -3.423585 -0.245673 -1.802503 18 6 0 2.664844 -0.936503 1.069397 19 6 0 -5.270649 -0.959319 0.161976 20 6 0 -4.756605 -0.439933 -2.153055 21 6 0 -3.293463 2.441148 1.410245 22 6 0 2.410086 -1.179608 2.391558 23 6 0 -5.655601 -0.793385 -1.159908 24 6 0 3.969119 -0.574428 0.483279 25 6 0 -2.982704 3.607686 -0.296126 26 6 0 5.153936 -0.668131 1.225138 27 6 0 4.027183 -0.126984 -0.842673 28 6 0 6.370083 -0.314382 0.662812 29 6 0 5.239198 0.227745 -1.415801 30 6 0 6.414212 0.136016 -0.662031 31 6 0 7.674192 0.501974 -1.251077 32 1 0 -1.523724 -1.975473 1.049597 33 1 0 -0.333113 1.138594 1.117519 34 1 0 -1.706382 0.406869 1.987929 35 1 0 -0.117202 -2.072685 -1.668195 36 1 0 -1.769031 -2.648674 -1.351116 37 1 0 -0.384588 -3.459328 -0.593051 38 1 0 -1.019293 1.235591 -1.346978 39 1 0 -2.698141 0.024317 -2.560906 40 1 0 -5.980148 -1.232944 0.932588 41 1 0 -5.100880 -0.322049 -3.173282 42 1 0 -3.660522 1.989064 2.321195 43 1 0 3.088547 -1.148513 3.231065 44 1 0 -3.105050 4.364400 -1.057513 45 1 0 5.132297 -1.031925 2.246722 46 1 0 3.108879 -0.059792 -1.414072 47 1 0 7.285567 -0.389970 1.238587 48 1 0 5.282063 0.576356 -2.441551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.732997 4.679089 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972942 3.358159 6.047885 2.988015 0.000000 6 N 2.561388 5.337238 8.681417 3.079814 4.867984 7 N 5.886524 4.483286 6.304538 2.865530 1.348880 8 N 7.040631 4.496590 5.884333 4.818478 2.186739 9 N 9.346851 12.837525 15.734771 9.499775 11.231145 10 C 3.803260 2.864947 5.660822 1.406594 2.463517 11 C 2.835443 3.119661 6.349563 2.386461 3.818174 12 C 3.568452 2.873865 6.370758 2.405651 1.450409 13 C 4.986780 2.364069 4.129026 2.416388 2.827551 14 C 3.954428 4.152852 6.369620 2.809246 5.007367 15 C 1.745486 4.159753 7.817683 2.984174 4.305179 16 C 5.219135 1.352134 3.584909 3.725482 3.279756 17 C 6.216642 3.612306 3.610540 2.754135 3.638404 18 C 2.535674 6.253777 9.939945 4.325983 5.685705 19 C 6.529113 2.337404 2.342309 4.862135 4.316475 20 C 7.368809 4.107621 2.351942 4.143652 4.597848 21 C 5.815140 3.378825 5.778024 4.225763 1.341996 22 C 1.715947 6.003188 10.123842 5.050718 5.824230 23 C 7.474327 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633956 11.094540 5.128279 6.686205 25 C 7.007679 4.991185 6.177034 4.081136 2.086264 26 C 4.701167 8.725072 12.399305 6.498740 7.830362 27 C 4.971838 8.047446 11.021927 4.846456 6.771985 28 C 6.076208 9.999021 13.500725 7.426587 8.872020 29 C 6.289646 9.411721 12.242456 6.027478 7.950357 30 C 6.757451 10.306446 13.428886 7.223432 8.924589 31 C 8.191464 11.705088 14.694261 8.461686 10.185147 32 H 2.791065 2.394230 6.061517 3.303418 4.044073 33 H 3.270005 3.867563 7.411386 2.534283 2.078944 34 H 3.209288 2.280917 6.431645 3.349234 2.061067 35 H 4.397430 4.980283 6.914923 2.501695 5.187877 36 H 4.821211 3.973571 5.437014 3.109097 5.134317 37 H 3.894855 4.690131 7.066012 3.832068 5.915817 38 H 5.159961 4.537405 6.326983 0.973331 2.547000 39 H 6.416324 4.488972 4.495267 2.346422 3.915085 40 H 6.945640 2.580627 2.607604 5.831931 4.984154 41 H 8.321791 5.190506 2.589463 4.773545 5.430034 42 H 5.669825 2.958618 5.834459 4.872428 2.128916 43 H 2.452487 6.808996 11.083059 6.082799 6.621423 44 H 7.964806 5.990642 6.595628 4.684770 3.126946 45 H 4.427670 8.699787 12.636814 6.990910 8.064028 46 H 4.900798 7.421498 10.094470 3.914624 6.097294 47 H 6.778662 10.862136 14.497752 8.467752 9.786900 48 H 7.115442 9.888854 12.361823 6.193068 8.263492 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042066 2.254248 0.000000 9 N 7.613454 10.939123 13.027011 0.000000 10 C 3.209966 2.970122 4.411986 10.365812 0.000000 11 C 2.487135 4.469429 5.834299 10.043276 1.555770 12 C 3.581003 2.426867 3.601457 10.440330 1.547695 13 C 4.646237 3.295224 4.151513 11.791663 1.531796 14 C 2.990740 5.401143 6.896875 10.057734 2.546041 15 C 1.295569 4.944876 6.472714 8.867893 2.533827 16 C 5.512206 4.080329 4.239040 12.903992 2.561977 17 C 5.450281 3.625337 4.532028 12.157368 2.550762 18 C 1.380407 6.091755 7.842409 6.862884 4.402046 19 C 6.838115 4.971754 4.699939 14.195381 3.854831 20 C 6.787464 4.593967 4.967225 13.508908 3.841881 21 C 6.092453 2.198801 1.321991 12.494290 3.526312 22 C 2.315317 6.488869 7.938749 7.763511 4.758427 23 C 7.360701 5.161065 5.025317 14.443278 4.321192 24 C 2.459639 6.863798 8.777012 5.388012 5.521764 25 C 6.526659 1.322102 1.355285 12.089945 4.072604 26 C 3.738947 8.063292 9.888794 4.831452 6.811546 27 C 2.839514 6.681077 8.776502 4.833391 5.579573 28 C 4.876647 8.952130 10.866460 3.508778 7.915602 29 C 4.223791 7.725751 9.861658 3.509798 6.879821 30 C 5.069495 8.800607 10.853490 2.596070 7.944414 31 C 6.473674 9.958408 12.036876 1.157859 9.274105 32 H 3.328335 4.935349 5.914350 10.939700 2.141181 33 H 3.021859 2.719782 4.205536 9.465221 2.158578 34 H 3.983154 3.302076 3.914870 11.045172 2.200462 35 H 2.745700 5.332775 7.092712 9.261816 2.808156 36 H 4.029908 5.488407 6.788952 11.017046 2.767010 37 H 3.216617 6.408050 7.849741 10.085624 3.494075 38 H 3.793326 2.056058 4.155118 9.725330 1.936520 39 H 5.212226 3.584639 4.916244 11.443655 2.722620 40 H 7.580828 5.773853 5.178974 15.045207 4.715651 41 H 7.524699 5.210713 5.614649 13.910568 4.717539 42 H 6.390484 3.226154 2.154151 13.049807 3.916049 43 H 3.357917 7.318858 8.664988 7.727034 5.768929 44 H 7.261542 2.101835 2.150317 12.339722 4.910942 45 H 4.091758 8.458453 10.125680 5.636079 7.098663 46 H 2.465326 5.913180 8.071500 5.653779 4.793285 47 H 5.842035 9.910744 11.762708 3.486958 8.898074 48 H 4.859238 7.871079 10.070527 3.488245 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901052 3.063785 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393397 3.851146 4.491653 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670316 4.413628 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864492 5.826597 20 C 4.719824 4.818157 2.436562 4.643410 6.142646 21 C 4.797963 2.528504 3.431335 6.004337 5.389246 22 C 3.914220 4.497977 6.158664 4.777196 2.434920 23 C 5.055962 5.075969 2.789397 5.168419 6.510606 24 C 4.938171 5.557738 7.015991 5.309533 3.584436 25 C 5.598199 3.472858 4.011140 6.515063 6.178058 26 C 6.158343 6.705475 8.314004 6.566634 4.720262 27 C 5.220269 5.804030 7.018255 5.359213 4.124498 28 C 7.352372 7.842410 9.418111 7.639631 5.970764 29 C 6.583375 7.084604 8.291869 6.625602 5.510192 30 C 7.534129 8.006988 9.407914 7.664513 6.299917 31 C 8.917970 9.344183 10.716219 8.976326 7.720203 32 H 1.095213 2.810898 2.639340 2.160474 2.117562 33 H 2.858854 1.092818 3.454752 4.184316 2.638496 34 H 2.721006 1.089965 2.898343 4.204260 3.024629 35 H 2.159029 4.166125 3.517016 1.090422 2.733231 36 H 2.170125 4.240025 2.695089 1.092390 3.442962 37 H 2.162588 4.697373 4.012197 1.092042 2.723507 38 H 3.226432 2.446554 2.690521 3.761478 3.748617 39 H 3.728866 3.918107 2.132587 3.568123 4.905856 40 H 5.161324 5.044253 3.425975 5.658820 6.477102 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941261 2.861603 3.750806 6.231784 5.522236 43 H 4.949314 5.355853 7.154964 5.826329 3.494613 44 H 6.457983 4.455883 4.798664 7.242044 7.036865 45 H 6.334381 6.879577 8.581739 6.861423 4.839875 46 H 4.573021 5.191686 6.164957 4.615570 3.722039 47 H 8.290728 8.752547 10.406932 8.609110 6.866842 48 H 7.054410 7.519944 8.542386 6.965679 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383787 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106089 2.427627 0.000000 21 C 3.398104 4.190190 6.857560 4.126817 4.810251 22 C 6.645746 7.245281 1.368251 8.000828 8.518338 23 C 2.362590 2.386381 8.615108 1.386759 1.385447 24 C 7.905302 7.744995 1.475048 9.253361 9.116282 25 C 4.530517 4.160760 7.376253 5.128556 4.793551 26 C 9.120743 9.105984 2.508358 10.482704 10.472969 27 C 8.091296 7.513275 2.483405 9.388918 8.886505 28 C 10.315661 10.099427 3.779040 11.669337 11.478156 29 C 9.414259 8.684323 3.762842 10.693708 10.045169 30 C 10.446902 9.911035 4.266837 11.764979 11.284592 31 C 11.800690 11.136593 5.705031 13.103473 12.499019 32 H 2.764789 3.838770 4.315548 3.982447 4.802747 33 H 4.122619 4.471436 3.646380 5.449180 5.723258 34 H 2.942623 4.212122 4.664329 4.231380 5.212359 35 H 4.562691 3.779971 4.065108 5.580961 4.942168 36 H 3.396577 2.952239 5.333822 4.171894 3.800953 37 H 4.583023 4.585396 4.292716 5.540190 5.537589 38 H 3.965331 2.860466 4.912202 5.016832 4.174283 39 H 3.354144 1.083669 6.547051 3.872909 2.149220 40 H 2.153703 3.871878 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330069 4.696283 7.080692 3.993457 5.207719 43 H 7.560499 8.280084 2.212980 8.906810 9.541344 44 H 5.404996 4.680732 8.118805 5.875284 5.197063 45 H 9.245229 9.498291 2.735603 10.610029 10.839690 46 H 7.320691 6.546642 2.670844 8.573772 7.909263 47 H 11.252730 11.133507 4.656007 12.615142 12.510781 48 H 9.752973 8.767692 4.633070 10.977084 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758948 8.821416 0.000000 24 C 7.918211 2.537391 9.766434 0.000000 25 C 2.090235 7.695714 5.221104 8.150177 0.000000 26 C 9.003357 3.025038 11.070240 1.401045 9.316747 27 C 8.078539 3.766068 9.710872 1.400616 7.961469 28 C 10.076494 4.406672 12.172462 2.421670 10.187090 29 C 9.256997 4.947777 10.945539 2.421381 8.959763 30 C 10.190531 5.204642 12.115777 2.791943 10.024391 31 C 11.451309 6.618710 13.392895 4.230153 11.141221 32 H 4.771644 4.231917 4.832355 5.696926 5.925475 33 H 3.247462 3.810824 6.103122 4.673960 3.887819 34 H 2.644019 4.430026 5.190936 5.953002 4.134143 35 H 6.319819 4.864809 5.706911 4.855063 6.508478 36 H 5.987929 5.799205 4.310926 6.371332 6.459725 37 H 6.876799 4.681369 5.933983 5.332532 7.535321 38 H 3.771935 5.618761 5.064296 5.613400 3.253630 39 H 4.686739 7.215977 3.373129 7.353769 4.248616 40 H 4.576613 8.516306 2.162656 9.981154 5.824612 41 H 5.648959 9.387090 2.140922 9.782587 5.311075 42 H 1.081176 6.848191 4.882667 8.255958 3.151150 43 H 7.545270 1.079837 9.791164 2.941991 8.480719 44 H 3.134362 8.546861 5.754871 8.764127 1.080414 45 H 9.151796 2.730059 11.315510 2.161485 9.687379 46 H 7.431114 4.028042 8.798799 2.145881 7.197748 47 H 10.952651 5.071803 13.167739 3.406368 11.125376 48 H 9.584019 5.889873 11.097355 3.406282 9.060805 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791198 0.000000 29 C 2.790058 1.386827 2.427640 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806695 6.148997 8.075953 7.527913 8.390404 33 H 5.777849 4.945323 6.873917 6.188538 7.049706 34 H 6.985803 6.416469 8.216169 7.736830 8.546326 35 H 6.174872 4.652222 7.114077 5.834955 6.967790 36 H 7.647686 6.341414 8.703448 7.575833 8.671494 37 H 6.463114 5.534487 7.556021 6.774835 7.691225 38 H 6.953323 5.251462 7.813101 6.339495 7.545543 39 H 8.744640 6.942996 9.630149 8.022094 9.308769 40 H 11.152239 10.223569 12.387281 11.555184 12.571278 41 H 11.163652 9.422915 12.095399 10.502772 11.794641 42 H 9.271283 8.578376 10.424449 9.811850 10.669287 43 H 2.918962 4.303475 4.249727 5.302146 5.278850 44 H 9.937188 8.431336 10.706478 9.320234 10.423626 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874754 2.149637 3.395458 47 H 2.149745 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407972 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374513 3.334604 0.000000 34 H 9.924484 2.566980 1.782948 0.000000 35 H 8.216366 3.061723 4.256657 4.694776 0.000000 36 H 9.955453 2.505354 4.743355 4.526532 1.777876 37 H 9.003824 2.489528 4.906076 4.832812 1.774883 38 H 8.724911 4.038435 2.560078 3.504351 3.444073 39 H 10.465615 4.291171 4.512846 4.671384 3.443196 40 H 13.936260 4.519376 6.127593 4.697638 6.468645 41 H 12.945128 5.776034 6.578454 6.220292 5.492455 42 H 11.976991 4.679789 3.639201 2.536350 6.705830 43 H 6.621317 5.168724 4.626629 5.191911 5.927366 44 H 11.451981 6.865457 4.777052 5.185850 7.122937 45 H 4.587883 6.828324 5.988068 6.993185 6.630761 46 H 4.602633 5.585742 4.437611 5.914230 3.811025 47 H 2.673017 8.952829 7.771451 9.058235 8.129077 48 H 2.673021 8.063416 6.671828 8.275710 6.063626 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797241 0.000000 39 H 3.077616 4.621771 2.399862 0.000000 40 H 4.995308 6.212459 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735080 2.503623 4.296628 42 H 6.210654 6.993536 4.582500 5.349890 4.205975 43 H 6.844189 5.659187 6.596725 8.270926 9.355819 44 H 7.145233 8.296226 3.771421 4.611083 6.599769 45 H 7.949003 6.662778 7.476521 9.249037 11.191684 46 H 5.522706 4.943201 4.327161 5.919779 9.460101 47 H 9.684733 8.462100 8.848632 10.690286 13.295993 48 H 7.829929 7.198238 6.429601 8.000166 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132304 0.000000 43 H 10.429066 7.498145 0.000000 44 H 5.515670 4.167306 9.335136 0.000000 45 H 11.601650 9.297612 2.271440 10.387116 0.000000 46 H 8.400223 7.998426 4.771061 7.636329 4.294261 47 H 13.148889 11.253831 4.707476 11.655086 2.462725 48 H 10.447395 10.229825 6.321808 9.306369 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 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): 0.2893476 0.0618530 0.0598903 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 3108.4468254329 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.16D-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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 822 243. Error on total polarization charges = 0.01657 SCF Done: E(RM062X) = -1795.32738590 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12821803D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 822 243. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 10 New state 5 was old state 18 New state 6 was old state 7 New state 7 was old state 2 New state 8 was old state 5 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 8 New state 5 was old state 4 New state 6 was old state 5 New state 8 was old state 6 New state 9 was old state 10 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 No map to state 10 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 152 NMult 138 NNew 14 Iteration 8 Dimension 164 NMult 152 NNew 12 Iteration 9 Dimension 174 NMult 164 NNew 10 Iteration 10 Dimension 178 NMult 174 NNew 4 Iteration 11 Dimension 182 NMult 178 NNew 4 Iteration 12 Dimension 184 NMult 182 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 2.2601 0.6232 -1.2684 7.1054 0.7791 2 -0.7513 -0.0437 -0.1507 0.5891 0.0711 3 -1.1311 -0.1515 -0.0306 1.3033 0.1697 4 -0.2155 0.0093 -0.2980 0.1353 0.0180 5 0.0180 0.0414 0.0512 0.0047 0.0006 6 -0.1119 0.0875 -0.0671 0.0247 0.0034 7 -0.5266 -0.4043 0.8315 1.1322 0.1619 8 1.0391 -0.0211 0.1279 1.0966 0.1578 9 0.5407 -0.1109 0.3961 0.4615 0.0675 10 -0.8531 0.1014 -1.0015 1.7411 0.2558 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3863 -0.1062 0.2167 0.2075 0.8411 2 0.1407 0.0083 0.0288 0.0207 0.0762 3 0.2300 0.0305 0.0085 0.0539 0.1839 4 0.0451 -0.0023 0.0635 0.0061 0.0203 5 -0.0035 -0.0094 -0.0111 0.0002 0.0007 6 0.0234 -0.0176 0.0143 0.0011 0.0034 7 0.1172 0.0914 -0.1851 0.0564 0.1752 8 -0.2331 0.0068 -0.0283 0.0552 0.1705 9 -0.1244 0.0280 -0.0901 0.0244 0.0740 10 0.1956 -0.0215 0.2298 0.0915 0.2770 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1725 -1.8385 -1.2271 2 -0.1426 0.4548 0.3845 3 -0.3214 1.4104 0.8942 4 -0.1432 0.1341 -0.0035 5 -1.0520 -0.2103 0.0970 6 0.0281 -0.2361 -0.3471 7 0.0936 2.3489 0.9349 8 0.0428 0.1048 -0.4990 9 0.6968 1.0862 0.1224 10 0.1050 -2.2851 -0.3391 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -6.1227 0.3114 0.6965 -0.6174 1.4303 -0.3685 2 1.4757 -0.0755 0.1063 0.0105 -0.0088 -0.0945 3 0.8024 -0.1518 0.6845 0.2933 -1.2092 -0.3825 4 -0.7717 0.0983 -0.1869 -0.0879 -0.5444 -0.0363 5 -0.3307 -0.0278 0.0477 -0.0471 0.0299 0.2183 6 0.2120 0.0732 -0.0473 -0.0608 0.1820 0.0252 7 1.4569 -0.2254 -0.0356 0.5521 -1.7050 0.1113 8 -2.1848 -0.0679 -0.0805 -0.1554 0.0492 0.0383 9 -1.1133 0.0053 -0.1198 0.2902 -0.6412 0.0519 10 2.5152 -0.1008 0.2797 -0.4739 1.6236 -0.3265 <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 -112.7770 165.2317 -69.5752 -5.7068 90.23 2 29.7188 -44.1444 -5.9988 -6.8081 93.40 3 162.8013 -283.8356 36.5411 -28.1644 93.39 4 -13.0255 -4.8359 -6.8685 -8.2433 117.18 5 2.9898 2.2500 10.7072 5.3156 73.67 6 2.6138 -4.8794 1.7489 -0.1722 90.63 7 157.0797 -77.2916 93.6147 57.8009 84.98 8 30.9705 -15.0079 0.0087 5.3238 87.68 9 18.0960 -125.6633 -109.1345 -72.2339 109.41 10 -165.2032 -19.8327 158.2353 -8.9335 90.68 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 275.6993 810.2442 -1100.6365 -4.8977 2 -75.7755 14.0494 40.9872 -6.9130 3 -257.1193 151.0582 19.3391 -28.9073 4 -21.8176 -0.8818 -0.7403 -7.8132 5 13.3764 6.1558 -3.5105 5.3406 6 2.2204 14.6126 -16.4786 0.1181 7 34.8458 671.4752 -549.7537 52.1891 8 -31.4155 1.5626 45.1154 5.0875 9 -266.4107 85.1560 -34.2799 -71.8448 10 63.3330 163.7869 -240.1749 -4.3517 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8731 -0.0662 -0.2749 1.2142 0.8095 2 -0.1057 -0.0004 -0.0043 0.1104 0.0736 3 -0.2601 -0.0046 -0.0003 0.2650 0.1767 4 -0.0097 -0.0000 -0.0189 0.0287 0.0191 5 -0.0001 -0.0004 -0.0006 0.0010 0.0007 6 -0.0026 -0.0015 -0.0010 0.0051 0.0034 7 -0.0617 -0.0370 -0.1540 0.2526 0.1684 8 -0.2422 -0.0001 -0.0036 0.2460 0.1640 9 -0.0672 -0.0031 -0.0357 0.1060 0.0707 10 -0.1669 -0.0022 -0.2302 0.3992 0.2662 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4753 eV 277.04 nm f=0.7791 =0.000 113 -> 114 0.69067 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16292133 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 4.9240 eV 251.80 nm f=0.0711 =0.000 110 -> 114 0.44031 113 -> 115 0.46768 113 -> 119 -0.13076 113 -> 120 -0.10353 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.3153 eV 233.26 nm f=0.1697 =0.000 106 -> 114 0.11165 110 -> 114 -0.31928 113 -> 115 0.44041 113 -> 119 0.16878 113 -> 120 0.19740 113 -> 122 0.23558 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.4341 eV 228.16 nm f=0.0180 =0.000 111 -> 119 -0.14919 111 -> 120 -0.13597 111 -> 122 0.13841 111 -> 124 0.12186 112 -> 116 -0.14895 112 -> 117 0.51865 113 -> 117 0.12540 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4605 eV 227.06 nm f=0.0006 =0.000 105 -> 115 0.11796 107 -> 114 0.27880 107 -> 115 0.37772 107 -> 119 0.11679 107 -> 120 0.14769 107 -> 122 0.21195 108 -> 115 -0.12291 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.6235 eV 220.48 nm f=0.0034 =0.000 107 -> 115 0.10415 113 -> 116 0.18888 113 -> 118 0.32481 113 -> 123 -0.20732 113 -> 125 0.28260 113 -> 127 0.11218 113 -> 131 -0.15437 113 -> 132 0.12947 113 -> 135 0.11861 113 -> 136 0.13366 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8363 eV 212.44 nm f=0.1619 =0.000 106 -> 115 -0.11022 107 -> 114 0.10120 108 -> 114 0.30467 109 -> 114 -0.13513 110 -> 114 -0.27451 111 -> 114 0.13219 112 -> 114 0.18723 113 -> 115 0.15119 113 -> 116 0.19791 113 -> 119 -0.22254 113 -> 120 -0.16270 113 -> 122 -0.14282 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.8731 eV 211.10 nm f=0.1578 =0.000 108 -> 114 -0.27770 109 -> 114 0.14363 112 -> 114 -0.15351 113 -> 116 0.45362 113 -> 118 0.11115 113 -> 119 -0.13630 113 -> 131 0.13755 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9712 eV 207.64 nm f=0.0675 =0.000 105 -> 114 0.14189 107 -> 114 0.39805 107 -> 115 -0.19336 107 -> 137 -0.10174 108 -> 114 -0.24902 109 -> 114 0.16113 110 -> 114 -0.11705 113 -> 116 -0.14427 113 -> 120 -0.10588 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.9963 eV 206.77 nm f=0.2558 =0.000 107 -> 114 0.29802 108 -> 114 0.13567 110 -> 114 0.26279 112 -> 114 0.19730 113 -> 115 -0.10101 113 -> 116 0.20471 113 -> 119 0.15622 113 -> 120 0.22821 113 -> 122 0.18588 113 -> 125 -0.10067 113 -> 131 0.10010 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94645 -25.27944 -25.27072 -19.63603 -14.85563 Alpha occ. eigenvalues -- -14.79601 -14.76428 -14.76325 -14.75784 -10.65478 Alpha occ. eigenvalues -- -10.65047 -10.63718 -10.62475 -10.62446 -10.60520 Alpha occ. eigenvalues -- -10.60454 -10.59806 -10.59690 -10.59367 -10.58718 Alpha occ. eigenvalues -- -10.58235 -10.57709 -10.57460 -10.57404 -10.57344 Alpha occ. eigenvalues -- -10.57007 -10.56975 -10.56708 -10.56292 -10.56239 Alpha occ. eigenvalues -- -10.53438 -8.31124 -6.23179 -6.22974 -6.22784 Alpha occ. eigenvalues -- -1.39772 -1.39158 -1.22242 -1.17294 -1.09511 Alpha occ. eigenvalues -- -1.03235 -1.03173 -0.99727 -0.99307 -0.96737 Alpha occ. eigenvalues -- -0.93670 -0.91055 -0.90649 -0.88049 -0.87507 Alpha occ. eigenvalues -- -0.87140 -0.85050 -0.82927 -0.77336 -0.75236 Alpha occ. eigenvalues -- -0.74207 -0.73505 -0.73221 -0.72270 -0.70034 Alpha occ. eigenvalues -- -0.69441 -0.67749 -0.66963 -0.64681 -0.63879 Alpha occ. eigenvalues -- -0.63442 -0.62520 -0.61885 -0.60504 -0.59371 Alpha occ. eigenvalues -- -0.58763 -0.58400 -0.58283 -0.56436 -0.55613 Alpha occ. eigenvalues -- -0.55390 -0.54637 -0.53646 -0.53242 -0.52077 Alpha occ. eigenvalues -- -0.51930 -0.51598 -0.51185 -0.50880 -0.50138 Alpha occ. eigenvalues -- -0.49329 -0.48580 -0.48107 -0.47778 -0.47118 Alpha occ. eigenvalues -- -0.45988 -0.45669 -0.44955 -0.44255 -0.44129 Alpha occ. eigenvalues -- -0.43855 -0.43665 -0.43000 -0.42741 -0.42057 Alpha occ. eigenvalues -- -0.40984 -0.40675 -0.38418 -0.37500 -0.36563 Alpha occ. eigenvalues -- -0.36056 -0.35119 -0.34831 -0.34113 -0.33375 Alpha occ. eigenvalues -- -0.32848 -0.31555 -0.28670 Alpha virt. eigenvalues -- -0.04657 -0.01307 -0.00799 -0.00523 -0.00168 Alpha virt. eigenvalues -- 0.00178 0.00387 0.00606 0.00941 0.01085 Alpha virt. eigenvalues -- 0.01160 0.01900 0.02046 0.02349 0.02562 Alpha virt. eigenvalues -- 0.02766 0.02951 0.03327 0.03765 0.04322 Alpha virt. eigenvalues -- 0.04614 0.04752 0.04874 0.05141 0.05307 Alpha virt. eigenvalues -- 0.05508 0.05996 0.06070 0.06232 0.06552 Alpha virt. eigenvalues -- 0.06985 0.07013 0.07268 0.07701 0.07906 Alpha virt. eigenvalues -- 0.08551 0.08724 0.09112 0.09420 0.09739 Alpha virt. eigenvalues -- 0.10005 0.10125 0.10596 0.10662 0.10885 Alpha virt. eigenvalues -- 0.11331 0.11543 0.11746 0.11890 0.11993 Alpha virt. eigenvalues -- 0.12132 0.12240 0.12503 0.12673 0.12945 Alpha virt. eigenvalues -- 0.13056 0.13201 0.13245 0.13645 0.13673 Alpha virt. eigenvalues -- 0.14016 0.14260 0.14443 0.14530 0.14633 Alpha virt. eigenvalues -- 0.14978 0.15269 0.15537 0.15589 0.15723 Alpha virt. eigenvalues -- 0.15876 0.16041 0.16437 0.16656 0.16939 Alpha virt. eigenvalues -- 0.17104 0.17290 0.17495 0.17722 0.17886 Alpha virt. eigenvalues -- 0.18015 0.18329 0.18506 0.18879 0.18963 Alpha virt. eigenvalues -- 0.19229 0.19617 0.19656 0.19925 0.20082 Alpha virt. eigenvalues -- 0.20131 0.20376 0.20593 0.20847 0.21212 Alpha virt. eigenvalues -- 0.21616 0.21926 0.22049 0.22181 0.22720 Alpha virt. eigenvalues -- 0.22799 0.22942 0.23204 0.23500 0.23799 Alpha virt. eigenvalues -- 0.23960 0.24145 0.24512 0.24620 0.24929 Alpha virt. eigenvalues -- 0.25015 0.25186 0.25461 0.25565 0.25871 Alpha virt. eigenvalues -- 0.26076 0.26560 0.26595 0.26781 0.27082 Alpha virt. eigenvalues -- 0.27334 0.27667 0.27781 0.27979 0.28005 Alpha virt. eigenvalues -- 0.28387 0.28765 0.28899 0.29204 0.29265 Alpha virt. eigenvalues -- 0.29431 0.29545 0.29830 0.29943 0.30158 Alpha virt. eigenvalues -- 0.30423 0.30627 0.31063 0.31137 0.31468 Alpha virt. eigenvalues -- 0.31610 0.31887 0.31924 0.32410 0.32459 Alpha virt. eigenvalues -- 0.32865 0.33087 0.33348 0.33760 0.33928 Alpha virt. eigenvalues -- 0.34248 0.34805 0.35462 0.35593 0.35751 Alpha virt. eigenvalues -- 0.35864 0.36205 0.36483 0.36917 0.37101 Alpha virt. eigenvalues -- 0.37325 0.37434 0.37713 0.38428 0.38514 Alpha virt. eigenvalues -- 0.38714 0.39208 0.39481 0.39785 0.39925 Alpha virt. eigenvalues -- 0.40249 0.40617 0.40894 0.41470 0.41687 Alpha virt. eigenvalues -- 0.42081 0.42340 0.42575 0.42722 0.43096 Alpha virt. eigenvalues -- 0.43231 0.43560 0.44068 0.44549 0.44779 Alpha virt. eigenvalues -- 0.45263 0.45551 0.45627 0.45995 0.46553 Alpha virt. eigenvalues -- 0.47176 0.47308 0.47589 0.48040 0.48166 Alpha virt. eigenvalues -- 0.48653 0.48872 0.49082 0.49711 0.49839 Alpha virt. eigenvalues -- 0.50202 0.50230 0.50886 0.50966 0.51615 Alpha virt. eigenvalues -- 0.52069 0.52426 0.52615 0.53100 0.53346 Alpha virt. eigenvalues -- 0.53980 0.54178 0.54465 0.55012 0.55464 Alpha virt. eigenvalues -- 0.55727 0.55876 0.56511 0.56674 0.57028 Alpha virt. eigenvalues -- 0.57547 0.58026 0.58457 0.58714 0.59135 Alpha virt. eigenvalues -- 0.59442 0.59722 0.59805 0.60566 0.60741 Alpha virt. eigenvalues -- 0.61133 0.61611 0.61728 0.61924 0.62571 Alpha virt. eigenvalues -- 0.62785 0.63209 0.63360 0.63715 0.63934 Alpha virt. eigenvalues -- 0.64301 0.64620 0.64751 0.65025 0.65515 Alpha virt. eigenvalues -- 0.65906 0.66062 0.66435 0.66809 0.66915 Alpha virt. eigenvalues -- 0.67531 0.68032 0.68384 0.68460 0.68915 Alpha virt. eigenvalues -- 0.69083 0.69781 0.70268 0.70368 0.70993 Alpha virt. eigenvalues -- 0.71324 0.71464 0.71703 0.71842 0.72486 Alpha virt. eigenvalues -- 0.72748 0.72834 0.73145 0.73730 0.73955 Alpha virt. eigenvalues -- 0.74153 0.74412 0.74840 0.75180 0.75465 Alpha virt. eigenvalues -- 0.75908 0.76457 0.76606 0.76851 0.77160 Alpha virt. eigenvalues -- 0.77285 0.77600 0.78303 0.78416 0.78564 Alpha virt. eigenvalues -- 0.78800 0.78999 0.79305 0.79503 0.79807 Alpha virt. eigenvalues -- 0.80273 0.80505 0.80820 0.81271 0.81282 Alpha virt. eigenvalues -- 0.82201 0.82337 0.82659 0.83355 0.83613 Alpha virt. eigenvalues -- 0.83906 0.84319 0.84645 0.85166 0.85420 Alpha virt. eigenvalues -- 0.85647 0.86157 0.86280 0.86598 0.86969 Alpha virt. eigenvalues -- 0.87514 0.87665 0.88057 0.88485 0.88623 Alpha virt. eigenvalues -- 0.89074 0.89698 0.90136 0.90282 0.90920 Alpha virt. eigenvalues -- 0.91025 0.91460 0.91900 0.92189 0.92257 Alpha virt. eigenvalues -- 0.92454 0.92656 0.93228 0.93424 0.93567 Alpha virt. eigenvalues -- 0.93929 0.94203 0.94641 0.94713 0.95325 Alpha virt. eigenvalues -- 0.95738 0.95941 0.96308 0.96486 0.96659 Alpha virt. eigenvalues -- 0.96751 0.97402 0.98038 0.98262 0.98518 Alpha virt. eigenvalues -- 0.98631 0.99241 0.99786 1.00055 1.00120 Alpha virt. eigenvalues -- 1.00398 1.00966 1.01352 1.01707 1.02666 Alpha virt. eigenvalues -- 1.02756 1.03299 1.03404 1.03720 1.04032 Alpha virt. eigenvalues -- 1.04764 1.05265 1.05426 1.06312 1.06762 Alpha virt. eigenvalues -- 1.07029 1.07539 1.08072 1.08182 1.08672 Alpha virt. eigenvalues -- 1.09145 1.09376 1.09992 1.10482 1.10807 Alpha virt. eigenvalues -- 1.11712 1.12474 1.12602 1.13416 1.13768 Alpha virt. eigenvalues -- 1.13908 1.14359 1.14931 1.15490 1.15791 Alpha virt. eigenvalues -- 1.16217 1.16835 1.17923 1.18076 1.18533 Alpha virt. eigenvalues -- 1.18898 1.20060 1.20220 1.20934 1.21521 Alpha virt. eigenvalues -- 1.21651 1.22620 1.22858 1.22979 1.23256 Alpha virt. eigenvalues -- 1.23665 1.24440 1.24868 1.25107 1.25220 Alpha virt. eigenvalues -- 1.25987 1.26859 1.27474 1.27705 1.28450 Alpha virt. eigenvalues -- 1.28769 1.29622 1.30492 1.30882 1.31247 Alpha virt. eigenvalues -- 1.31392 1.32068 1.32277 1.32573 1.33486 Alpha virt. eigenvalues -- 1.33890 1.34240 1.35029 1.36058 1.36265 Alpha virt. eigenvalues -- 1.36965 1.37188 1.38105 1.38461 1.39139 Alpha virt. eigenvalues -- 1.39200 1.40574 1.40668 1.41240 1.42319 Alpha virt. eigenvalues -- 1.42458 1.43581 1.44733 1.45321 1.45982 Alpha virt. eigenvalues -- 1.46100 1.46736 1.47024 1.47229 1.47382 Alpha virt. eigenvalues -- 1.48249 1.48465 1.48588 1.49296 1.49710 Alpha virt. eigenvalues -- 1.50067 1.50588 1.51594 1.52855 1.53170 Alpha virt. eigenvalues -- 1.53721 1.54308 1.55371 1.55676 1.56167 Alpha virt. eigenvalues -- 1.56641 1.57343 1.57790 1.58619 1.59521 Alpha virt. eigenvalues -- 1.59676 1.60735 1.61801 1.62036 1.63050 Alpha virt. eigenvalues -- 1.63666 1.64151 1.64793 1.65130 1.66215 Alpha virt. eigenvalues -- 1.67087 1.67908 1.68278 1.69327 1.69482 Alpha virt. eigenvalues -- 1.70476 1.71117 1.72251 1.73733 1.73999 Alpha virt. eigenvalues -- 1.75324 1.75808 1.76626 1.76792 1.77649 Alpha virt. eigenvalues -- 1.78514 1.79435 1.79927 1.80526 1.81250 Alpha virt. eigenvalues -- 1.81748 1.82255 1.82681 1.83194 1.83864 Alpha virt. eigenvalues -- 1.86097 1.86714 1.87463 1.88500 1.89463 Alpha virt. eigenvalues -- 1.90481 1.91436 1.92235 1.92743 1.93817 Alpha virt. eigenvalues -- 1.94091 1.95148 1.95661 1.96754 1.98315 Alpha virt. eigenvalues -- 1.98746 1.99551 2.00071 2.01069 2.01325 Alpha virt. eigenvalues -- 2.01985 2.02292 2.03257 2.03900 2.05191 Alpha virt. eigenvalues -- 2.06050 2.06316 2.07412 2.07805 2.09255 Alpha virt. eigenvalues -- 2.10275 2.10630 2.11476 2.12688 2.14408 Alpha virt. eigenvalues -- 2.14565 2.15942 2.16473 2.17037 2.17996 Alpha virt. eigenvalues -- 2.19512 2.20100 2.20390 2.21028 2.22056 Alpha virt. eigenvalues -- 2.24739 2.25929 2.26873 2.28439 2.29233 Alpha virt. eigenvalues -- 2.30114 2.31339 2.31782 2.32357 2.33290 Alpha virt. eigenvalues -- 2.34476 2.34734 2.35828 2.37237 2.38323 Alpha virt. eigenvalues -- 2.40416 2.40595 2.42761 2.43000 2.43858 Alpha virt. eigenvalues -- 2.44740 2.46059 2.47730 2.48092 2.49095 Alpha virt. eigenvalues -- 2.49820 2.50687 2.51095 2.52073 2.53906 Alpha virt. eigenvalues -- 2.54845 2.55568 2.57117 2.58139 2.58460 Alpha virt. eigenvalues -- 2.58833 2.59670 2.61802 2.63413 2.63896 Alpha virt. eigenvalues -- 2.65762 2.66824 2.68116 2.69525 2.70766 Alpha virt. eigenvalues -- 2.71196 2.72129 2.72693 2.76455 2.76996 Alpha virt. eigenvalues -- 2.80731 2.81772 2.83163 2.84557 2.85524 Alpha virt. eigenvalues -- 2.86492 2.88432 2.90579 2.91113 2.92272 Alpha virt. eigenvalues -- 2.93084 2.94001 2.94313 2.94915 2.95686 Alpha virt. eigenvalues -- 2.95833 2.96446 2.97342 2.98163 2.99039 Alpha virt. eigenvalues -- 2.99388 2.99766 3.01192 3.02474 3.02759 Alpha virt. eigenvalues -- 3.04122 3.04788 3.05180 3.06049 3.07231 Alpha virt. eigenvalues -- 3.08589 3.10079 3.11975 3.12410 3.12964 Alpha virt. eigenvalues -- 3.14812 3.14859 3.15425 3.15710 3.16997 Alpha virt. eigenvalues -- 3.17455 3.18199 3.19071 3.19987 3.21522 Alpha virt. eigenvalues -- 3.22286 3.23091 3.23784 3.24212 3.24788 Alpha virt. eigenvalues -- 3.25249 3.26309 3.27357 3.28058 3.28476 Alpha virt. eigenvalues -- 3.29662 3.30920 3.32617 3.33022 3.34288 Alpha virt. eigenvalues -- 3.34414 3.34808 3.36130 3.36404 3.36877 Alpha virt. eigenvalues -- 3.38175 3.38288 3.38834 3.39968 3.40759 Alpha virt. eigenvalues -- 3.41078 3.41388 3.41832 3.42413 3.42881 Alpha virt. eigenvalues -- 3.43451 3.44396 3.44954 3.45303 3.45716 Alpha virt. eigenvalues -- 3.46254 3.46545 3.47341 3.47798 3.48310 Alpha virt. eigenvalues -- 3.49434 3.50162 3.50466 3.50650 3.51279 Alpha virt. eigenvalues -- 3.51482 3.51649 3.52783 3.53286 3.54407 Alpha virt. eigenvalues -- 3.54833 3.56093 3.56900 3.57380 3.58351 Alpha virt. eigenvalues -- 3.58752 3.59635 3.60155 3.60647 3.60765 Alpha virt. eigenvalues -- 3.60992 3.61376 3.61513 3.62479 3.63195 Alpha virt. eigenvalues -- 3.63463 3.64287 3.65332 3.65509 3.66117 Alpha virt. eigenvalues -- 3.66463 3.66934 3.67488 3.68004 3.68508 Alpha virt. eigenvalues -- 3.68834 3.69460 3.70204 3.70586 3.70958 Alpha virt. eigenvalues -- 3.71404 3.72153 3.73169 3.73912 3.74179 Alpha virt. eigenvalues -- 3.75601 3.75990 3.76338 3.77319 3.77610 Alpha virt. eigenvalues -- 3.78652 3.78915 3.79637 3.81019 3.82112 Alpha virt. eigenvalues -- 3.83191 3.83762 3.84608 3.85137 3.86432 Alpha virt. eigenvalues -- 3.86599 3.87463 3.88136 3.89066 3.90076 Alpha virt. eigenvalues -- 3.90572 3.91588 3.92666 3.93749 3.94127 Alpha virt. eigenvalues -- 3.94991 3.96299 3.98706 3.99236 4.00140 Alpha virt. eigenvalues -- 4.01293 4.01712 4.03077 4.04249 4.04889 Alpha virt. eigenvalues -- 4.05735 4.07704 4.08014 4.08709 4.09543 Alpha virt. eigenvalues -- 4.10138 4.12477 4.13473 4.13717 4.14420 Alpha virt. eigenvalues -- 4.14589 4.15118 4.16201 4.17002 4.17418 Alpha virt. eigenvalues -- 4.18590 4.20522 4.21874 4.22853 4.24741 Alpha virt. eigenvalues -- 4.26263 4.27397 4.29708 4.32404 4.35227 Alpha virt. eigenvalues -- 4.38456 4.39179 4.41473 4.42595 4.51458 Alpha virt. eigenvalues -- 4.53154 4.54318 4.56907 4.57558 4.58626 Alpha virt. eigenvalues -- 4.67554 4.68509 4.72067 4.80355 4.80651 Alpha virt. eigenvalues -- 4.82028 4.82319 4.82634 4.85549 4.89650 Alpha virt. eigenvalues -- 4.90361 4.94988 5.00284 5.01977 5.02439 Alpha virt. eigenvalues -- 5.04157 5.06163 5.07659 5.10016 5.10463 Alpha virt. eigenvalues -- 5.10729 5.12431 5.15120 5.16851 5.18337 Alpha virt. eigenvalues -- 5.20824 5.23373 5.26177 5.27677 5.28999 Alpha virt. eigenvalues -- 5.33188 5.34009 5.36986 5.43391 5.49027 Alpha virt. eigenvalues -- 5.50281 5.53892 5.59129 5.64623 5.71296 Alpha virt. eigenvalues -- 5.75361 5.78129 5.94273 6.01715 6.48987 Alpha virt. eigenvalues -- 6.60553 6.63984 6.76620 6.88880 6.99576 Alpha virt. eigenvalues -- 6.99796 7.06543 7.17575 7.23921 7.45904 Alpha virt. eigenvalues -- 8.14689 8.16435 8.17734 8.19675 8.20618 Alpha virt. eigenvalues -- 8.21629 8.24030 8.25274 8.26383 8.28442 Alpha virt. eigenvalues -- 8.29394 8.30957 8.31071 8.31957 8.33052 Alpha virt. eigenvalues -- 8.35998 8.37982 8.39717 8.39877 8.40430 Alpha virt. eigenvalues -- 8.41963 8.42629 8.42843 8.43886 8.44623 Alpha virt. eigenvalues -- 8.45013 8.45507 8.46818 8.47962 8.48837 Alpha virt. eigenvalues -- 8.50110 8.53278 8.55998 8.59862 8.61198 Alpha virt. eigenvalues -- 8.62911 8.63263 8.64722 8.65955 8.67756 Alpha virt. eigenvalues -- 8.68898 8.69578 8.70222 8.72344 8.73250 Alpha virt. eigenvalues -- 8.73930 8.74630 8.81443 8.82184 8.88250 Alpha virt. eigenvalues -- 8.88831 8.91006 9.09513 9.18336 9.18564 Alpha virt. eigenvalues -- 9.22144 9.27052 9.27731 9.51551 9.56332 Alpha virt. eigenvalues -- 9.75420 9.77849 17.55275 17.96240 18.04969 Alpha virt. eigenvalues -- 23.79574 23.82534 23.94715 24.02480 24.06226 Alpha virt. eigenvalues -- 24.08790 24.09946 24.10891 24.12084 24.13967 Alpha virt. eigenvalues -- 24.15130 24.15207 24.17080 24.19567 24.23076 Alpha virt. eigenvalues -- 24.24419 24.24963 24.27089 24.27615 24.32510 Alpha virt. eigenvalues -- 24.32662 24.36592 35.70630 35.72307 35.82893 Alpha virt. eigenvalues -- 35.85947 35.96581 50.27463 66.99095 67.04936 Alpha virt. eigenvalues -- 189.69320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.192753 -0.000373 0.000023 -0.003156 -0.056297 -0.255628 2 F -0.000373 9.214844 -0.001065 -0.001398 -0.031099 -0.000496 3 F 0.000023 -0.001065 9.336025 0.000028 0.000257 -0.000002 4 O -0.003156 -0.001398 0.000028 8.230674 -0.004597 0.014548 5 N -0.056297 -0.031099 0.000257 -0.004597 6.920701 -0.005930 6 N -0.255628 -0.000496 -0.000002 0.014548 -0.005930 6.988292 7 N -0.016774 -0.005197 0.000049 0.000522 0.215306 0.003523 8 N -0.000186 0.002544 0.000195 -0.003576 0.050700 -0.000291 9 N 0.000057 -0.000000 0.000000 -0.000000 0.000000 0.000030 10 C -0.644868 -0.113681 0.000480 0.502806 -0.095431 -0.035926 11 C 0.394604 -0.091168 0.000713 -0.166055 -0.057581 -0.253594 12 C 0.932736 0.192831 0.002184 -0.005445 -1.169972 -0.020612 13 C -0.252245 -0.090533 0.006554 -0.139845 0.119726 0.047397 14 C -0.125826 0.018393 -0.000785 0.070231 -0.022978 0.036498 15 C -1.484406 0.031693 0.000025 -0.026205 -0.072233 0.245179 16 C -0.154820 0.211080 -0.013628 0.013925 0.253536 0.032396 17 C -0.071953 -0.040567 -0.070678 -0.171764 0.342535 0.017133 18 C 2.507400 0.003667 -0.000002 -0.038938 -0.030714 0.018524 19 C -0.031882 0.006027 -0.157221 0.020601 0.093101 0.002292 20 C 0.013216 -0.003694 -0.140601 0.046116 -0.052755 -0.002313 21 C 0.011702 -0.038188 -0.002880 -0.027889 0.060420 0.004268 22 C -3.153886 -0.005216 -0.000001 0.013912 0.001734 0.277489 23 C -0.013656 0.016030 0.355074 0.005424 0.055084 0.000867 24 C 0.348610 0.000105 -0.000000 -0.012300 0.000861 -0.226337 25 C -0.002978 0.001899 -0.000069 0.019918 -0.137435 0.001253 26 C -0.331062 -0.000005 -0.000000 -0.000458 -0.001716 -0.021379 27 C 0.282451 0.000025 0.000000 0.003642 0.002732 0.075409 28 C 0.019913 0.000001 0.000000 -0.000449 0.000025 -0.012958 29 C -0.009135 -0.000004 -0.000000 0.005202 0.001188 0.046233 30 C -0.056420 0.000000 -0.000000 0.000671 0.000098 0.012128 31 C -0.013961 -0.000000 -0.000000 0.000091 0.000010 -0.002879 32 H -0.155808 0.028653 -0.000080 -0.007165 -0.041144 0.013674 33 H -0.041793 0.004891 -0.000025 0.013213 0.045212 -0.028653 34 H -0.118138 -0.060480 -0.000098 0.010363 0.139264 0.006916 35 H 0.013524 -0.000425 0.000054 -0.019117 -0.002005 -0.022433 36 H -0.017906 -0.000204 -0.000924 0.010642 0.009771 0.005471 37 H 0.006901 -0.000198 -0.000011 0.003245 -0.002304 0.011435 38 H 0.005264 -0.001235 0.000094 0.104385 -0.001739 -0.009810 39 H -0.004229 -0.001047 -0.004241 0.012603 0.004802 0.005232 40 H 0.000903 -0.013169 -0.011603 -0.000129 -0.000728 -0.000003 41 H 0.000255 0.000403 -0.010214 0.000085 -0.003509 -0.000057 42 H 0.001363 0.006358 -0.000121 -0.000880 -0.058321 0.000096 43 H -0.263325 -0.000119 0.000000 -0.000329 -0.000248 0.011525 44 H -0.000075 -0.000084 -0.000076 0.001311 0.046443 -0.000024 45 H 0.033854 0.000003 -0.000000 0.000262 -0.000163 0.002826 46 H -0.012443 -0.000000 0.000000 0.004232 -0.000596 0.002606 47 H -0.000741 -0.000000 0.000000 -0.000013 0.000005 -0.000154 48 H 0.001818 -0.000000 0.000000 -0.000123 -0.000007 0.000579 7 8 9 10 11 12 1 S -0.016774 -0.000186 0.000057 -0.644868 0.394604 0.932736 2 F -0.005197 0.002544 -0.000000 -0.113681 -0.091168 0.192831 3 F 0.000049 0.000195 0.000000 0.000480 0.000713 0.002184 4 O 0.000522 -0.003576 -0.000000 0.502806 -0.166055 -0.005445 5 N 0.215306 0.050700 0.000000 -0.095431 -0.057581 -1.169972 6 N 0.003523 -0.000291 0.000030 -0.035926 -0.253594 -0.020612 7 N 7.044037 -0.037242 -0.000000 -0.092652 -0.153538 -0.459056 8 N -0.037242 6.809177 0.000000 -0.002761 -0.004213 0.066824 9 N -0.000000 0.000000 6.984374 -0.000011 0.000021 0.000001 10 C -0.092652 -0.002761 -0.000011 15.763306 -1.490691 -4.198937 11 C -0.153538 -0.004213 0.000021 -1.490691 9.451682 0.589450 12 C -0.459056 0.066824 0.000001 -4.198937 0.589450 19.343014 13 C 0.190066 -0.000738 -0.000001 2.760694 -1.456448 -2.880872 14 C -0.006154 0.000304 -0.000000 0.170228 -0.455172 -0.200220 15 C -0.048491 0.001318 -0.000019 -2.197027 1.151356 0.767635 16 C 0.118074 0.022849 -0.000000 -0.429616 -0.834664 -1.346389 17 C 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-0.000497 34 H -0.002800 0.001157 -0.000529 -0.001877 0.000265 -0.026668 35 H -0.022049 0.011291 -0.005803 0.000091 0.000632 0.000026 36 H -0.007669 -0.000338 -0.003880 -0.000400 -0.001275 -0.000053 37 H 0.463804 -0.001313 0.000753 -0.000034 -0.000152 -0.000031 38 H -0.001313 0.491221 -0.028402 -0.000253 0.000040 0.000737 39 H 0.000753 -0.028402 0.596958 0.001295 0.008134 -0.000054 40 H -0.000034 -0.000253 0.001295 0.561332 0.001827 0.000012 41 H -0.000152 0.000040 0.008134 0.001827 0.529827 0.000011 42 H -0.000031 0.000737 -0.000054 0.000012 0.000011 0.539895 43 H -0.001089 -0.000362 0.000070 -0.000005 0.000001 -0.000108 44 H 0.000011 -0.004080 -0.000283 0.000014 0.000052 0.001777 45 H 0.000661 0.000136 -0.000018 -0.000000 -0.000000 0.000014 46 H 0.001227 -0.007466 0.001222 0.000001 -0.000047 -0.000033 47 H -0.000032 -0.000009 0.000001 0.000000 0.000000 -0.000000 48 H -0.000008 0.000406 -0.000060 0.000000 0.000001 0.000001 43 44 45 46 47 48 1 S -0.263325 -0.000075 0.033854 -0.012443 -0.000741 0.001818 2 F -0.000119 -0.000084 0.000003 -0.000000 -0.000000 -0.000000 3 F 0.000000 -0.000076 -0.000000 0.000000 0.000000 0.000000 4 O -0.000329 0.001311 0.000262 0.004232 -0.000013 -0.000123 5 N -0.000248 0.046443 -0.000163 -0.000596 0.000005 -0.000007 6 N 0.011525 -0.000024 0.002826 0.002606 -0.000154 0.000579 7 N 0.000138 -0.083116 0.000003 -0.001619 -0.000001 0.000007 8 N 0.000012 -0.024875 -0.000001 -0.000033 0.000000 0.000001 9 N -0.000034 -0.000000 -0.000010 -0.000578 -0.003279 -0.002660 10 C 0.024466 0.005242 -0.011359 0.029416 0.000531 -0.002297 11 C -0.000796 0.001162 -0.003202 0.000219 0.000214 -0.000070 12 C -0.028439 -0.001428 0.009390 -0.028918 -0.000390 0.001732 13 C 0.009247 0.000423 -0.001684 0.005241 0.000062 -0.000328 14 C -0.003953 0.000407 -0.000414 -0.002829 0.000019 0.000233 15 C 0.046138 0.000351 -0.020320 -0.064713 0.002306 0.007949 16 C 0.002715 0.002237 -0.000051 -0.000318 0.000003 -0.000015 17 C 0.000602 0.003475 -0.000328 0.002401 0.000009 -0.000151 18 C -0.204109 -0.000502 0.053955 0.026155 -0.004571 -0.004315 19 C 0.000098 0.003628 0.000025 -0.000129 -0.000000 0.000003 20 C -0.000061 -0.000561 -0.000012 -0.000316 0.000000 0.000009 21 C -0.001141 -0.028425 0.000113 -0.001117 -0.000003 0.000028 22 C 0.544500 0.000065 -0.041034 0.028921 0.010935 -0.003596 23 C 0.000090 -0.001983 -0.000007 0.000006 0.000000 -0.000003 24 C -0.054163 0.000033 -0.040259 -0.152338 0.054317 0.053966 25 C 0.000132 0.411827 -0.000003 0.000593 -0.000000 -0.000022 26 C 0.068586 -0.000037 0.345157 -0.002422 -0.014380 -0.012180 27 C -0.021147 -0.000070 -0.000514 0.354437 -0.015486 -0.033488 28 C -0.030584 0.000004 0.020130 -0.038364 0.269710 0.037828 29 C 0.011417 0.000063 -0.024264 0.126860 0.020763 0.281317 30 C 0.010232 0.000008 -0.016029 0.008925 0.034002 0.024059 31 C 0.002807 0.000001 0.019226 0.046063 -0.058071 -0.062902 32 H 0.008553 -0.000087 0.000262 0.000313 -0.000014 -0.000056 33 H -0.004650 -0.003195 -0.000355 -0.003021 0.000024 0.000049 34 H 0.007895 0.003582 -0.001470 0.000507 0.000057 -0.000037 35 H -0.000256 -0.000044 0.000015 -0.006978 0.000006 0.000423 36 H 0.000075 0.000016 -0.000089 -0.000066 0.000002 -0.000017 37 H -0.001089 0.000011 0.000661 0.001227 -0.000032 -0.000008 38 H -0.000362 -0.004080 0.000136 -0.007466 -0.000009 0.000406 39 H 0.000070 -0.000283 -0.000018 0.001222 0.000001 -0.000060 40 H -0.000005 0.000014 -0.000000 0.000001 0.000000 0.000000 41 H 0.000001 0.000052 -0.000000 -0.000047 0.000000 0.000001 42 H -0.000108 0.001777 0.000014 -0.000033 -0.000000 0.000001 43 H 0.756660 0.000006 -0.043384 0.001588 0.002663 -0.000439 44 H 0.000006 0.562307 -0.000001 0.000092 0.000000 -0.000004 45 H -0.043384 -0.000001 0.599189 -0.005300 -0.007443 0.001754 46 H 0.001588 0.000092 -0.005300 0.618286 0.001416 -0.013867 47 H 0.002663 0.000000 -0.007443 0.001416 0.519386 -0.001678 48 H -0.000439 -0.000004 0.001754 -0.013867 -0.001678 0.519893 Mulliken charges: 1 1 S -0.473380 2 F -0.239801 3 F -0.287428 4 O -0.478818 5 N 0.485993 6 N 0.015659 7 N -0.195494 8 N -0.358045 9 N -0.301415 10 C -0.207250 11 C -0.322240 12 C -0.601995 13 C 0.066419 14 C -0.761699 15 C 0.840489 16 C 0.377204 17 C -0.002595 18 C -0.243457 19 C -0.039989 20 C -0.164722 21 C 0.119827 22 C 0.375228 23 C -0.564427 24 C 0.796119 25 C 0.091860 26 C -0.254582 27 C -0.070199 28 C -0.382385 29 C -0.564348 30 C 0.708678 31 C -0.666333 32 H 0.198134 33 H 0.297804 34 H 0.275439 35 H 0.215266 36 H 0.168589 37 H 0.194443 38 H 0.431459 39 H 0.173440 40 H 0.191836 41 H 0.191854 42 H 0.102290 43 H 0.148526 44 H 0.104416 45 H 0.130741 46 H 0.082788 47 H 0.189835 48 H 0.206267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.473380 2 F -0.239801 3 F -0.287428 4 O -0.047359 5 N 0.485993 6 N 0.015659 7 N -0.195494 8 N -0.358045 9 N -0.301415 10 C -0.207250 11 C -0.124106 12 C -0.028752 13 C 0.066419 14 C -0.183400 15 C 0.840489 16 C 0.377204 17 C 0.170844 18 C -0.243457 19 C 0.151847 20 C 0.027132 21 C 0.222117 22 C 0.523754 23 C -0.564427 24 C 0.796119 25 C 0.196275 26 C -0.123841 27 C 0.012589 28 C -0.192549 29 C -0.358082 30 C 0.708678 31 C -0.666333 Electronic spatial extent (au): = 17382.7475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7304 Y= -3.2907 Z= 5.1457 Tot= 7.7256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -261.2369 YY= -194.1926 ZZ= -169.2435 XY= -2.4835 XZ= 27.2167 YZ= -6.9541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0126 YY= 14.0317 ZZ= 38.9808 XY= -2.4835 XZ= 27.2167 YZ= -6.9541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -586.9815 YYY= 14.8036 ZZZ= -35.6770 XYY= 11.5641 XXY= -133.8685 XXZ= 234.5792 XZZ= -30.5906 YZZ= 12.8714 YYZ= -36.5047 XYZ= 24.2922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26790.2451 YYYY= -2759.1018 ZZZZ= -2029.6606 XXXY= -390.2561 XXXZ= 1760.2455 YYYX= 482.3347 YYYZ= 18.1092 ZZZX= 105.5593 ZZZY= 110.1721 XXYY= -3967.9337 XXZZ= -3565.1068 YYZZ= -811.5547 XXYZ= 14.3504 YYXZ= 76.6818 ZZXY= 15.5165 N-N= 3.108446825433D+03 E-N=-1.042373584143D+04 KE= 1.789540966496D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\03-Jul-2023\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=chloroform)\\Ravuconazole_Conformer3D_CO MPOUND_CID_467825_M062X_opt_chloroform_UV\\0,1\S,0,0.75145,-1.560139,2 .612007\F,0,-3.552208,-0.911015,1.74567\F,0,-6.943079,-0.983049,-1.477 788\O,0,-0.785012,0.298117,-1.230241\N,0,-2.192976,2.003648,0.778996\N ,0,1.56653,-1.041456,0.23981\N,0,-1.985872,2.739937,-0.332068\N,0,-3.8 1593,3.469122,0.763748\N,0,8.688773,0.796607,-1.724844\C,0,-1.505401,- 0.183549,-0.122295\C,0,-0.868997,-1.543433,0.28529\C,0,-1.379007,0.831 677,1.039041\C,0,-2.976902,-0.398791,-0.489385\C,0,-0.780945,-2.493047 ,-0.912046\C,0,0.495677,-1.356664,0.897394\C,0,-3.934028,-0.757207,0.4 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Job cpu time: 2 days 3 hours 19 minutes 51.5 seconds. Elapsed time: 0 days 12 hours 50 minutes 44.2 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 3 14:10:39 2023.