Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-76970.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= 76972. 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_n-hexane_UV.chk ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n -hexane) ---------------------------------------------------------------------- 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=142,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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_n-hexane_UV -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74024 -1.72676 2.57192 F -3.56297 -1.07173 1.75374 F -7.0042 -1.08381 -1.41147 O -0.86088 0.25842 -1.26942 N -2.10343 2.03183 0.71057 N 1.54189 -1.03303 0.24134 N -1.79895 2.72949 -0.4031 N -3.48285 3.73113 0.71142 N 8.6209 0.98625 -1.66557 C -1.54767 -0.22114 -0.14495 C -0.88917 -1.57677 0.25912 C -1.40727 0.79871 1.00797 C -3.02727 -0.45596 -0.47187 C -0.80149 -2.52448 -0.93818 C 0.47184 -1.40078 0.87459 C -3.96182 -0.86718 0.478 C -3.506 -0.26988 -1.77008 C 2.64101 -0.97959 1.0669 C -5.29933 -1.08466 0.19472 C -4.83978 -0.4761 -2.10582 C -3.11038 2.63989 1.35701 C 2.39217 -1.32291 2.37248 C -5.71677 -0.88029 -1.11184 C 3.93357 -0.56841 0.50122 C -2.65583 3.73668 -0.358 C 5.11744 -0.61269 1.25087 C 3.99043 -0.11725 -0.82469 C 6.32279 -0.21355 0.69893 C 5.19154 0.2835 -1.38692 C 6.36742 0.23895 -0.62705 C 7.60998 0.65104 -1.20049 H -1.53872 -2.01965 1.02124 H -0.34588 1.02246 1.14415 H -1.81536 0.40558 1.93929 H -0.13777 -2.107 -1.69659 H -1.7894 -2.68058 -1.37914 H -0.40697 -3.49356 -0.62181 H -1.03687 1.21679 -1.32983 H -2.79486 0.03811 -2.52839 H -5.98862 -1.40195 0.96793 H -5.20054 -0.32885 -3.11745 H -3.52765 2.26145 2.27997 H 3.07463 -1.35519 3.20962 H -2.67479 4.49937 -1.12422 H 5.10401 -0.96992 2.27554 H 3.07367 -0.08599 -1.40305 H 7.23454 -0.25235 1.28547 H 5.22703 0.63317 -2.41332 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740235 -1.726763 2.571920 2 9 0 -3.562974 -1.071731 1.753735 3 9 0 -7.004201 -1.083814 -1.411471 4 8 0 -0.860883 0.258418 -1.269423 5 7 0 -2.103427 2.031829 0.710573 6 7 0 1.541890 -1.033031 0.241342 7 7 0 -1.798949 2.729491 -0.403101 8 7 0 -3.482854 3.731130 0.711415 9 7 0 8.620901 0.986247 -1.665571 10 6 0 -1.547674 -0.221136 -0.144947 11 6 0 -0.889171 -1.576774 0.259120 12 6 0 -1.407266 0.798712 1.007966 13 6 0 -3.027269 -0.455959 -0.471873 14 6 0 -0.801486 -2.524477 -0.938181 15 6 0 0.471837 -1.400777 0.874590 16 6 0 -3.961822 -0.867180 0.478001 17 6 0 -3.505999 -0.269877 -1.770077 18 6 0 2.641007 -0.979588 1.066895 19 6 0 -5.299325 -1.084661 0.194722 20 6 0 -4.839778 -0.476101 -2.105822 21 6 0 -3.110385 2.639885 1.357014 22 6 0 2.392174 -1.322905 2.372477 23 6 0 -5.716766 -0.880289 -1.111840 24 6 0 3.933569 -0.568407 0.501222 25 6 0 -2.655831 3.736682 -0.357996 26 6 0 5.117441 -0.612685 1.250868 27 6 0 3.990425 -0.117254 -0.824686 28 6 0 6.322793 -0.213550 0.698934 29 6 0 5.191543 0.283496 -1.386919 30 6 0 6.367415 0.238953 -0.627045 31 6 0 7.609975 0.651038 -1.200492 32 1 0 -1.538716 -2.019654 1.021242 33 1 0 -0.345881 1.022457 1.144149 34 1 0 -1.815360 0.405583 1.939286 35 1 0 -0.137766 -2.106997 -1.696585 36 1 0 -1.789401 -2.680581 -1.379136 37 1 0 -0.406972 -3.493563 -0.621809 38 1 0 -1.036872 1.216791 -1.329825 39 1 0 -2.794857 0.038107 -2.528391 40 1 0 -5.988623 -1.401946 0.967928 41 1 0 -5.200537 -0.328852 -3.117445 42 1 0 -3.527652 2.261449 2.279965 43 1 0 3.074633 -1.355186 3.209615 44 1 0 -2.674794 4.499367 -1.124217 45 1 0 5.104008 -0.969918 2.275542 46 1 0 3.073667 -0.085989 -1.403051 47 1 0 7.234539 -0.252345 1.285471 48 1 0 5.227034 0.633171 -2.413317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429007 0.000000 3 F 8.732530 4.675545 0.000000 4 O 4.610904 4.267327 6.289843 0.000000 5 N 5.067350 3.584766 6.182871 2.934159 0.000000 6 N 2.560373 5.324328 8.704599 3.118264 4.785591 7 N 5.929284 4.713068 6.530908 2.781489 1.348966 8 N 7.147346 4.915315 6.331683 4.781023 2.188708 9 N 9.349955 12.820832 15.763678 9.517925 11.034061 10 C 3.857824 2.896539 5.667626 1.402177 2.473182 11 C 2.833109 3.104539 6.358260 2.388551 3.834090 12 C 3.665479 2.949882 6.381478 2.403529 1.446949 13 C 5.007365 2.370546 4.134372 2.416537 2.905297 14 C 3.915873 4.121007 6.385389 2.803169 5.017306 15 C 1.749066 4.142568 7.824173 3.020904 4.294377 16 C 5.218498 1.352190 3.587911 3.733133 3.451373 17 C 6.245475 3.614342 3.609503 2.743426 3.663152 18 C 2.536987 6.242565 9.959076 4.387969 5.630742 19 C 6.522243 2.333582 2.342319 4.862854 4.493593 20 C 7.387961 4.108672 2.352906 4.131669 4.659336 21 C 5.947343 3.760095 6.057413 4.198787 1.342230 22 C 1.712245 5.992472 10.132487 5.132874 5.850350 23 C 7.481943 3.589845 1.337419 4.990099 4.985764 24 C 3.978311 7.617104 11.115703 5.177412 6.576502 25 C 7.068727 5.329461 6.576877 4.018813 2.086508 26 C 4.705983 8.707078 12.419510 6.546071 7.708846 27 C 4.969023 8.038229 11.052618 4.886114 6.641582 28 C 6.079708 9.978851 13.521092 7.463403 8.720266 29 C 6.287105 9.399038 12.272176 6.053618 7.789270 30 C 6.764804 10.295564 13.459760 7.256812 8.761209 31 C 8.190138 11.684613 14.718300 8.480232 9.995446 32 H 2.772004 2.352174 6.055197 3.300942 4.102430 33 H 3.282741 3.886760 7.436451 2.583469 2.072628 34 H 3.387948 2.295875 6.353735 3.350895 2.058493 35 H 4.374426 4.970768 6.948102 2.510090 5.175723 36 H 4.787449 3.943202 5.453884 3.084136 5.164524 37 H 3.825908 4.633447 7.067806 3.834423 5.931539 38 H 5.200599 4.596397 6.395973 0.976268 2.442345 39 H 6.451730 4.489805 4.497198 2.318144 3.865733 40 H 6.925015 2.571052 2.606558 5.835775 5.191511 41 H 8.343608 5.192483 2.594902 4.753175 5.460643 42 H 5.848584 3.374649 6.074856 4.870518 2.131697 43 H 2.448293 6.801306 11.091031 6.176875 6.673034 44 H 8.005532 6.333135 7.070940 4.614868 3.127564 45 H 4.438825 8.683273 12.657637 7.046667 7.962834 46 H 4.892590 7.414984 10.127149 3.951855 5.979537 47 H 6.782687 10.838678 14.515735 8.504365 9.630450 48 H 7.110080 9.875994 12.391725 6.205777 8.090154 6 7 8 9 10 6 N 0.000000 7 N 5.072779 0.000000 8 N 6.940191 2.254099 0.000000 9 N 7.604354 10.639831 12.636666 0.000000 10 C 3.217732 2.972538 4.483156 10.352294 0.000000 11 C 2.491190 4.450860 5.924998 10.035685 1.560337 12 C 3.555350 2.423310 3.604869 10.380130 1.545643 13 C 4.660354 3.414761 4.374865 11.797658 1.533370 14 C 3.017797 5.374516 7.003108 10.081451 2.547822 15 C 1.296632 4.883449 6.480947 8.863269 2.551359 16 C 5.511294 4.288403 4.629076 12.897868 2.575567 17 C 5.487203 3.711988 4.708120 12.192230 2.545282 18 C 1.375664 5.969201 7.734268 6.862216 4.425930 19 C 6.841569 5.211313 5.172850 14.195846 3.864704 20 C 6.822392 4.735158 5.242028 13.547035 3.840311 21 C 6.031476 2.196793 1.321494 12.226758 3.589344 22 C 2.312736 6.456877 7.925803 7.773999 4.803511 23 C 7.385291 5.374208 5.438732 14.469253 4.330207 24 C 2.450213 6.675005 8.575169 5.392868 5.530114 25 C 6.382024 1.323146 1.351902 11.680725 4.115547 26 C 3.739037 7.857621 9.650120 4.830780 6.820951 27 C 2.823187 6.465179 8.545149 4.833850 5.580625 28 C 4.872163 8.708540 10.569360 3.508803 7.915582 29 C 4.207665 7.471129 9.567359 3.511695 6.871259 30 C 5.065346 8.540634 10.536345 2.591367 7.943093 31 C 6.460389 9.668694 11.670185 1.162168 9.259449 32 H 3.327432 4.964962 6.078419 10.930335 2.143535 33 H 2.933218 2.723849 4.167105 9.396756 2.156988 34 H 4.027872 3.299636 3.917584 11.056569 2.192820 35 H 2.780325 5.274869 7.146454 9.288884 2.819910 36 H 4.054364 5.497419 6.953289 11.040927 2.762340 37 H 3.255351 6.380583 7.964592 10.132158 3.498196 38 H 3.765671 1.930762 4.058496 9.666357 1.931965 39 H 5.256057 3.571028 4.960655 11.487513 2.702495 40 H 7.574474 6.041677 5.717792 15.035856 4.728090 41 H 7.565556 5.319016 5.839012 13.959569 4.710706 42 H 6.380426 3.225883 2.149958 12.836695 3.995465 43 H 3.356148 7.313556 8.666732 7.746666 5.822790 44 H 7.088907 2.102278 2.147718 11.841782 4.951012 45 H 4.102516 8.277172 9.913654 5.632716 7.117887 46 H 2.438700 5.715699 7.875870 5.656007 4.791439 47 H 5.840028 9.661601 11.448149 3.487801 8.897996 48 H 4.837740 7.602629 9.758250 3.493153 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522308 2.527555 0.000000 14 C 1.529496 3.898467 3.074137 0.000000 15 C 1.504035 2.895957 3.866444 2.483987 0.000000 16 C 3.161110 3.095451 1.394544 3.839261 4.483229 17 C 3.559973 3.641989 1.396117 3.617964 4.908806 18 C 3.670325 4.422029 5.896723 4.272911 2.218035 19 C 4.437993 4.399612 2.449868 4.856655 5.819662 20 C 4.734103 4.806554 2.440366 4.676220 6.160449 21 C 4.890744 2.532265 3.596663 6.104881 5.421439 22 C 3.911260 4.560580 6.181609 4.754334 2.436683 23 C 5.066586 5.087673 2.796964 5.185893 6.520400 24 C 4.932975 5.536273 7.029426 5.321545 3.579921 25 C 5.633359 3.472238 4.210602 6.555709 6.139630 26 C 6.163799 6.680033 8.326386 6.593981 4.726977 27 C 5.207235 5.773446 7.034716 5.363769 4.112837 28 C 7.352839 7.802178 9.426198 7.666543 5.972776 29 C 6.568495 7.038835 8.302588 6.633436 5.497893 30 C 7.532609 7.964437 9.421628 7.689375 6.300910 31 C 8.906688 9.284919 10.719482 8.994742 7.711610 32 H 1.094934 2.821461 2.624943 2.153530 2.108753 33 H 2.799007 1.093227 3.462237 4.138166 2.571651 34 H 2.758718 1.090160 2.832784 4.230013 3.102867 35 H 2.161140 4.167658 3.546135 1.090867 2.735197 36 H 2.170872 4.236716 2.702663 1.093063 3.439531 37 H 2.163939 4.698976 4.014408 1.093097 2.718689 38 H 3.217230 2.403591 2.737856 3.769069 3.739961 39 H 3.742953 3.874242 2.127765 3.615126 4.931730 40 H 5.151445 5.082650 3.426009 5.639124 6.461134 41 H 5.616616 5.716583 3.426120 5.377882 7.018632 42 H 5.077140 2.872911 3.899654 6.379148 5.602043 43 H 4.946338 5.438194 7.182978 5.796184 3.496994 44 H 6.482404 4.455073 5.010494 7.271745 6.979127 45 H 6.352356 6.865238 8.598262 6.900690 4.858530 46 H 4.548553 5.164732 6.182669 4.602080 3.699437 47 H 8.294708 8.709910 10.413185 8.642043 6.871816 48 H 7.030913 7.466359 8.549206 6.963463 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629991 6.807186 0.000000 19 C 1.384362 2.782144 7.988780 0.000000 20 C 2.756790 1.390762 8.141362 2.423640 0.000000 21 C 3.714447 4.289746 6.801710 4.473771 4.969044 22 C 6.646051 7.284097 1.372709 7.997408 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385812 24 C 7.901076 7.784285 1.469616 9.252394 9.152968 25 C 4.857988 4.332352 7.233948 5.526202 5.056883 26 C 9.115652 9.143705 2.510217 10.480802 10.508674 27 C 8.093060 7.557343 2.478432 9.395452 8.929869 28 C 10.307732 10.134315 3.778592 11.665620 11.512540 29 C 9.412017 8.723547 3.757901 10.697278 10.085693 30 C 10.446904 9.952373 4.270877 11.770305 11.326926 31 C 11.791048 11.168589 5.700055 13.099973 12.533412 32 H 2.737654 3.837106 4.307425 3.962263 4.801885 33 H 4.133946 4.488784 3.596617 5.466074 5.744832 34 H 2.891812 4.132055 4.747523 4.171612 5.127121 35 H 4.570490 3.837369 4.077923 5.591413 4.993617 36 H 3.384789 2.985136 5.339004 4.164560 3.833093 37 H 4.554605 4.616778 4.296739 5.514041 5.563914 38 H 4.020759 2.915577 4.908680 5.078329 4.234401 39 H 3.349589 1.084259 6.596242 3.866305 2.150506 40 H 2.152655 3.865446 8.640526 1.083351 3.409541 41 H 3.840761 2.165719 8.911901 3.398743 1.084071 42 H 3.636468 4.776078 7.073063 4.322443 5.333946 43 H 7.563833 8.323458 2.218187 8.904265 9.574161 44 H 5.746596 4.884028 7.942145 6.309448 5.514162 45 H 9.242888 9.538832 2.743592 10.610010 10.877458 46 H 7.324392 6.592460 2.662019 8.582378 7.954162 47 H 11.242265 11.166729 4.655877 12.608736 12.543527 48 H 9.749146 8.803131 4.626057 10.979847 10.132410 21 22 23 24 25 21 C 0.000000 22 C 6.856604 0.000000 23 C 5.027931 8.836927 0.000000 24 C 7.787349 2.539047 9.789188 0.000000 25 C 2.085867 7.650965 5.590530 7.917843 0.000000 26 C 8.848028 3.031419 11.092071 1.401957 9.051475 27 C 7.923581 3.772248 9.741367 1.401715 7.696970 28 C 9.877247 4.413749 12.193212 2.423511 9.865958 29 C 9.055592 4.954801 10.973663 2.423492 8.635071 30 C 9.976455 5.219107 12.145582 2.801504 9.681191 31 C 11.199217 6.624802 13.414725 4.230702 10.752570 32 H 4.928914 4.214640 4.827452 5.685283 6.023757 33 H 3.209964 3.808734 6.128322 4.610629 3.867729 34 H 2.647307 4.569318 5.117011 6.005570 4.132810 35 H 6.379171 4.855169 5.742123 4.875796 6.502388 36 H 6.126898 5.779572 4.328590 6.383527 6.555509 37 H 6.988803 4.638181 5.938286 5.353320 7.576504 38 H 3.680184 5.649376 5.132901 5.589718 3.148862 39 H 4.686702 7.264720 3.374555 7.403927 4.290618 40 H 4.977152 8.498045 2.161358 9.968074 6.266664 41 H 5.762197 9.422136 2.143135 9.827717 5.533413 42 H 1.081279 6.921018 5.115377 8.175685 3.145667 43 H 7.592573 1.080552 9.807609 2.948251 8.455364 44 H 3.131121 8.473481 6.180165 8.484978 1.081269 45 H 9.019458 2.736428 11.338939 2.163181 9.450011 46 H 7.300058 4.031006 8.831049 2.144391 6.966498 47 H 10.741860 5.077025 13.186270 3.407542 10.790400 48 H 9.367756 5.896311 11.124350 3.407547 8.717550 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384490 2.787585 0.000000 29 C 2.786853 1.385421 2.424369 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717376 3.719226 2.451972 2.453295 1.429199 32 H 6.807108 6.131719 8.072745 7.510002 8.386004 33 H 5.703768 4.896816 6.796848 6.133142 6.987085 34 H 7.040917 6.451359 8.255382 7.757270 8.577390 35 H 6.207870 4.664895 7.145801 5.849093 6.997484 36 H 7.674476 6.347003 8.729966 7.584154 8.696147 37 H 6.505806 5.547767 7.602143 6.796686 7.734599 38 H 6.919720 5.225759 7.767008 6.298210 7.501569 39 H 8.792655 6.997628 9.675252 8.071292 9.359631 40 H 11.137668 10.219848 12.371564 11.549118 12.566151 41 H 11.208184 9.474983 12.139406 10.552962 11.846603 42 H 9.168278 8.474584 10.278937 9.663472 10.509688 43 H 2.925929 4.318187 4.261150 5.319277 5.301288 44 H 9.617330 8.113449 10.319498 8.928709 10.007989 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399492 47 H 2.147824 3.872375 1.084809 3.406263 2.156617 48 H 3.871746 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302466 3.269924 0.000000 34 H 9.937575 2.607894 1.781052 0.000000 35 H 8.238954 3.058901 4.231615 4.727255 0.000000 36 H 9.973959 2.502295 4.707782 4.531777 1.776984 37 H 9.043452 2.480498 4.849410 4.872997 1.774875 38 H 8.666301 4.031618 2.576001 3.457049 3.462726 39 H 10.507118 4.290940 4.522607 4.588528 3.514755 40 H 13.922595 4.492892 6.144048 4.650465 6.467554 41 H 12.990154 5.778968 6.599614 6.129384 5.550882 42 H 11.779378 4.885498 3.598450 2.547988 6.810844 43 H 6.636513 5.149124 4.649651 5.350334 5.912320 44 H 10.981436 6.956386 4.760065 5.184857 7.099871 45 H 4.581504 6.841125 5.911928 7.062770 6.674349 46 H 4.600253 5.557907 4.405700 5.942680 3.805777 47 H 2.671529 8.953390 7.688164 9.097308 8.165983 48 H 2.673887 8.037975 6.623027 8.282045 6.066573 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969665 4.804737 0.000000 39 H 3.118171 4.670090 2.432358 0.000000 40 H 4.977658 6.169032 6.054526 4.949560 0.000000 41 H 4.493128 6.262736 4.787557 2.503785 4.296846 42 H 6.390164 7.160943 4.508423 5.347946 4.604159 43 H 6.817047 5.601253 6.642745 8.325677 9.336485 44 H 7.238823 8.323603 3.674285 4.678564 7.084069 45 H 7.987623 6.718209 7.449213 9.299783 11.177789 46 H 5.511979 4.933229 4.312671 5.976735 9.459301 47 H 9.717405 8.516801 8.798544 10.733997 13.276838 48 H 7.828208 7.209817 6.383658 8.044755 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216127 0.000000 43 H 10.467258 7.585148 0.000000 44 H 5.802072 4.162223 9.279752 0.000000 45 H 11.648130 9.216686 2.266999 10.098574 0.000000 46 H 8.453436 7.915332 4.784093 7.358535 4.293677 47 H 13.191764 11.096528 4.714171 11.250789 2.456484 48 H 10.495500 10.065918 6.340643 8.890902 4.956857 46 47 48 46 H 0.000000 47 H 4.956680 0.000000 48 H 2.484918 4.300610 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): 0.2757726 0.0628116 0.0598202 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 3097.1740998884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.08D-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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2495 1008. Error on total polarization charges = 0.01004 SCF Done: E(RPBE1PBE) = -1794.13316510 A.U. after 15 cycles NFock= 15 Conv=0.67D-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 0.11658568D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2495 1008. 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 8 New state 6 was old state 4 New state 7 was old state 5 New state 8 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 New state 9 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 140 NMult 136 NNew 4 Iteration 8 Dimension 142 NMult 140 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 -2.2751 -0.7123 1.1813 7.0792 0.7220 2 0.7503 0.0166 0.2073 0.6061 0.0686 3 1.0462 0.1318 -0.0514 1.1145 0.1346 4 -0.1562 0.0519 -0.1098 0.0392 0.0048 5 -0.6328 -0.0968 0.0848 0.4169 0.0517 6 0.1573 -0.0801 0.3260 0.1374 0.0177 7 -0.8163 -0.2175 0.3371 0.8273 0.1083 8 -0.2399 0.0741 -0.0835 0.0700 0.0092 9 -0.1365 -0.2844 0.6422 0.5119 0.0683 10 0.1623 0.0703 -0.3579 0.1594 0.0214 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3479 0.1089 -0.1809 0.1656 0.7215 2 -0.1269 -0.0026 -0.0356 0.0174 0.0682 3 -0.1896 -0.0240 0.0084 0.0366 0.1346 4 0.0286 -0.0097 0.0209 0.0013 0.0049 5 0.1177 0.0176 -0.0158 0.0144 0.0517 6 -0.0306 0.0154 -0.0645 0.0053 0.0184 7 0.1606 0.0423 -0.0660 0.0319 0.1085 8 0.0461 -0.0114 0.0170 0.0025 0.0086 9 0.0269 0.0579 -0.1280 0.0205 0.0682 10 -0.0325 -0.0140 0.0730 0.0066 0.0218 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1348 1.5846 1.2077 2 0.1846 -0.5396 -0.4241 3 0.3083 -0.8976 -0.7052 4 -0.0524 0.5075 0.1977 5 0.2188 0.4305 0.3375 6 0.0035 0.0012 0.0760 7 -0.1944 1.2610 0.7776 8 0.2067 -0.1845 -0.2063 9 0.0123 1.6042 0.4824 10 -0.0021 -0.8198 -0.3965 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.3629 -0.3169 -0.5724 0.6727 -1.2085 0.3267 2 -0.8904 0.0604 -0.1872 -0.0094 0.0556 0.1558 3 -0.8794 0.1193 -0.3012 -0.1890 0.7420 0.1762 4 -0.8204 -0.0109 0.3457 0.0064 -0.3490 -0.2544 5 1.1605 -0.0343 0.0119 0.1248 -0.3180 -0.1080 6 0.7244 -0.0970 0.1442 0.0704 0.3300 0.0559 7 1.6577 -0.1402 0.0387 0.4019 -1.0050 -0.0130 8 0.5209 0.0829 -0.0110 -0.0189 0.2169 -0.0388 9 0.3286 -0.0513 -0.0370 0.3351 -1.2138 0.0686 10 -0.6939 0.0738 0.0036 -0.2617 0.3732 -0.0781 <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 -83.1245 147.3935 -59.6271 1.5473 89.93 2 35.4186 -59.1767 -4.9421 -9.5667 94.22 3 62.0826 -187.6609 -41.5672 -55.7152 100.92 4 -7.8937 -9.2870 8.2233 -2.9858 96.60 5 11.1571 18.4459 76.9410 35.5147 66.68 6 -26.4497 -3.9822 12.2221 -6.0699 153.88 7 32.5763 -104.6578 -32.9582 -35.0132 96.27 8 1.3346 8.1792 19.6480 9.7206 62.20 9 103.5514 -29.4857 37.2977 37.1212 82.45 10 -55.0476 -12.6947 6.6378 -20.3682 103.62 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) 1 216.9050 798.1727 -1008.9235 2.0514 2 -97.9304 6.3420 62.1880 -9.8001 3 -228.0605 83.6316 -25.6094 -56.6795 4 -5.7876 -18.6414 15.3463 -3.0275 5 97.9216 29.4566 -20.2452 35.7110 6 -0.3897 0.0690 -17.5089 -5.9432 7 -112.2234 193.9614 -185.3574 -34.5398 8 35.0614 9.6744 -12.1784 10.8524 9 1.1851 322.6801 -219.0899 34.9251 10 0.2389 40.7301 -100.3440 -19.7917 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7915 -0.0776 -0.2137 1.0827 0.7218 2 -0.0952 -0.0000 -0.0074 0.1026 0.0684 3 -0.1983 -0.0032 -0.0004 0.2019 0.1346 4 -0.0045 -0.0005 -0.0023 0.0073 0.0048 5 -0.0745 -0.0017 -0.0013 0.0775 0.0517 6 -0.0048 -0.0012 -0.0210 0.0271 0.0180 7 -0.1311 -0.0092 -0.0222 0.1626 0.1084 8 -0.0110 -0.0008 -0.0014 0.0133 0.0089 9 -0.0037 -0.0165 -0.0822 0.1023 0.0682 10 -0.0053 -0.0010 -0.0261 0.0324 0.0216 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1632 eV 297.81 nm f=0.7220 =0.000 113 -> 114 0.69962 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.98017193 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 4.6200 eV 268.36 nm f=0.0686 =0.000 110 -> 114 0.37173 113 -> 115 0.54804 113 -> 117 0.18042 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9310 eV 251.44 nm f=0.1346 =0.000 108 -> 114 0.18436 109 -> 114 0.18423 110 -> 114 -0.24974 112 -> 114 0.44853 113 -> 115 0.29250 113 -> 117 -0.17981 113 -> 118 -0.10166 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9591 eV 250.01 nm f=0.0048 =0.000 107 -> 114 0.11678 108 -> 114 0.18099 110 -> 114 0.30088 112 -> 114 0.39430 113 -> 115 -0.28150 113 -> 117 0.26486 113 -> 118 0.14798 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0571 eV 245.17 nm f=0.0517 =0.000 106 -> 114 0.12160 108 -> 114 0.36751 108 -> 115 0.10215 109 -> 114 0.40382 109 -> 115 0.10352 112 -> 114 -0.34419 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2683 eV 235.34 nm f=0.0177 =0.000 111 -> 115 0.11984 111 -> 117 -0.16512 111 -> 118 0.20593 112 -> 116 0.43740 113 -> 116 0.41915 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3424 eV 232.08 nm f=0.1083 =0.000 107 -> 114 -0.23715 108 -> 114 -0.16058 109 -> 114 0.10478 110 -> 114 0.13261 111 -> 114 0.54407 112 -> 114 0.10822 113 -> 117 -0.17537 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3554 eV 231.51 nm f=0.0092 =0.000 111 -> 114 0.14175 113 -> 117 0.11228 113 -> 119 0.21664 113 -> 120 0.57131 113 -> 122 0.12231 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4418 eV 227.84 nm f=0.0683 =0.000 107 -> 114 -0.18450 110 -> 114 0.31573 111 -> 114 -0.27175 112 -> 116 -0.13491 113 -> 116 0.33334 113 -> 117 -0.27760 113 -> 120 0.16412 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4762 eV 226.41 nm f=0.0214 =0.000 107 -> 114 0.18553 110 -> 114 -0.15364 111 -> 114 0.23572 111 -> 118 -0.13059 112 -> 116 -0.29619 113 -> 116 0.42081 113 -> 117 0.14829 113 -> 118 0.16612 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07433 -24.80955 -24.80030 -19.21435 -14.49359 Alpha occ. eigenvalues -- -14.42957 -14.39875 -14.39204 -14.38739 -10.33823 Alpha occ. eigenvalues -- -10.33366 -10.32323 -10.31030 -10.30628 -10.29003 Alpha occ. eigenvalues -- -10.28750 -10.28420 -10.27982 -10.27428 -10.27074 Alpha occ. eigenvalues -- -10.26723 -10.26445 -10.25968 -10.25823 -10.25649 Alpha occ. eigenvalues -- -10.25452 -10.25358 -10.25218 -10.24762 -10.24599 Alpha occ. eigenvalues -- -10.21994 -8.05749 -5.99386 -5.99038 -5.98794 Alpha occ. eigenvalues -- -1.29012 -1.28395 -1.13992 -1.08034 -1.01743 Alpha occ. eigenvalues -- -0.95655 -0.94438 -0.91958 -0.91470 -0.89311 Alpha occ. eigenvalues -- -0.86318 -0.84397 -0.83416 -0.80904 -0.80243 Alpha occ. eigenvalues -- -0.79901 -0.78130 -0.76226 -0.70688 -0.68947 Alpha occ. eigenvalues -- -0.67498 -0.67173 -0.67123 -0.65859 -0.63878 Alpha occ. eigenvalues -- -0.63327 -0.61933 -0.60480 -0.58787 -0.57852 Alpha occ. eigenvalues -- -0.57345 -0.56814 -0.55575 -0.54668 -0.53040 Alpha occ. eigenvalues -- -0.52799 -0.52041 -0.50908 -0.50505 -0.50338 Alpha occ. eigenvalues -- -0.49312 -0.48676 -0.47878 -0.47706 -0.46851 Alpha occ. eigenvalues -- -0.46656 -0.46293 -0.45890 -0.45572 -0.45034 Alpha occ. eigenvalues -- -0.44024 -0.42888 -0.42662 -0.42177 -0.41656 Alpha occ. eigenvalues -- -0.40562 -0.39875 -0.39644 -0.39060 -0.38917 Alpha occ. eigenvalues -- -0.38745 -0.38634 -0.38118 -0.37440 -0.37130 Alpha occ. eigenvalues -- -0.35411 -0.35198 -0.32922 -0.32075 -0.31864 Alpha occ. eigenvalues -- -0.31576 -0.30577 -0.29998 -0.29667 -0.29285 Alpha occ. eigenvalues -- -0.28888 -0.27509 -0.25016 Alpha virt. eigenvalues -- -0.07515 -0.04380 -0.03330 -0.02717 -0.02069 Alpha virt. eigenvalues -- -0.01656 -0.01034 -0.00680 0.00431 0.00596 Alpha virt. eigenvalues -- 0.01087 0.01358 0.01674 0.01999 0.02476 Alpha virt. eigenvalues -- 0.02618 0.02778 0.02892 0.02968 0.03091 Alpha virt. eigenvalues -- 0.03615 0.03728 0.04649 0.04925 0.05049 Alpha virt. eigenvalues -- 0.05459 0.05557 0.05706 0.05867 0.06692 Alpha virt. eigenvalues -- 0.06882 0.07138 0.07257 0.07802 0.08045 Alpha virt. eigenvalues -- 0.08432 0.08608 0.08721 0.09146 0.09234 Alpha virt. eigenvalues -- 0.09690 0.09767 0.10028 0.10359 0.10634 Alpha virt. eigenvalues -- 0.10938 0.11001 0.11310 0.11478 0.11644 Alpha virt. eigenvalues -- 0.11700 0.12077 0.12270 0.12352 0.12603 Alpha virt. eigenvalues -- 0.12683 0.12759 0.13026 0.13325 0.13411 Alpha virt. eigenvalues -- 0.13569 0.13633 0.13782 0.13889 0.14346 Alpha virt. eigenvalues -- 0.14416 0.14604 0.14840 0.14995 0.15207 Alpha virt. eigenvalues -- 0.15427 0.15632 0.15754 0.16151 0.16464 Alpha virt. eigenvalues -- 0.16543 0.16696 0.16722 0.17042 0.17176 Alpha virt. eigenvalues -- 0.17439 0.17788 0.18119 0.18141 0.18262 Alpha virt. eigenvalues -- 0.18324 0.18811 0.18980 0.19164 0.19364 Alpha virt. eigenvalues -- 0.19740 0.19879 0.20138 0.20319 0.20437 Alpha virt. eigenvalues -- 0.20769 0.20803 0.21305 0.21418 0.21705 Alpha virt. eigenvalues -- 0.22172 0.22315 0.22830 0.22937 0.23022 Alpha virt. eigenvalues -- 0.23319 0.23539 0.23715 0.24067 0.24168 Alpha virt. eigenvalues -- 0.24284 0.24690 0.24781 0.24839 0.25201 Alpha virt. eigenvalues -- 0.25398 0.25935 0.26238 0.26334 0.26389 Alpha virt. eigenvalues -- 0.26487 0.26702 0.26932 0.27060 0.27445 Alpha virt. eigenvalues -- 0.27488 0.27646 0.27972 0.28274 0.28327 Alpha virt. eigenvalues -- 0.28523 0.28652 0.29007 0.29125 0.29208 Alpha virt. eigenvalues -- 0.29690 0.29878 0.29919 0.30277 0.30603 Alpha virt. eigenvalues -- 0.30889 0.31021 0.31202 0.31417 0.31765 Alpha virt. eigenvalues -- 0.31955 0.32140 0.32675 0.32779 0.33020 Alpha virt. eigenvalues -- 0.33427 0.33761 0.34088 0.34222 0.34555 Alpha virt. eigenvalues -- 0.34894 0.35080 0.35338 0.35735 0.35971 Alpha virt. eigenvalues -- 0.36156 0.36707 0.36896 0.37322 0.37489 Alpha virt. eigenvalues -- 0.37573 0.37939 0.38139 0.38509 0.39116 Alpha virt. eigenvalues -- 0.39285 0.39600 0.39718 0.40053 0.40516 Alpha virt. eigenvalues -- 0.40583 0.41042 0.41198 0.41377 0.41773 Alpha virt. eigenvalues -- 0.42042 0.42342 0.42551 0.42995 0.43191 Alpha virt. eigenvalues -- 0.43556 0.43891 0.44270 0.44453 0.44975 Alpha virt. eigenvalues -- 0.45236 0.45460 0.46231 0.46447 0.46561 Alpha virt. eigenvalues -- 0.46743 0.46880 0.47201 0.47739 0.48115 Alpha virt. eigenvalues -- 0.48198 0.48391 0.49087 0.49279 0.49543 Alpha virt. eigenvalues -- 0.50347 0.50475 0.50657 0.51000 0.51589 Alpha virt. eigenvalues -- 0.51983 0.52329 0.52721 0.53118 0.53351 Alpha virt. eigenvalues -- 0.53804 0.54280 0.54478 0.54626 0.55081 Alpha virt. eigenvalues -- 0.55778 0.55960 0.56361 0.56536 0.56807 Alpha virt. eigenvalues -- 0.57319 0.57493 0.57658 0.58445 0.58920 Alpha virt. eigenvalues -- 0.59235 0.59322 0.59429 0.59689 0.60076 Alpha virt. eigenvalues -- 0.60395 0.60763 0.61326 0.61776 0.61856 Alpha virt. eigenvalues -- 0.62204 0.62362 0.62946 0.63389 0.63569 Alpha virt. eigenvalues -- 0.63845 0.64229 0.64423 0.64630 0.65011 Alpha virt. eigenvalues -- 0.65970 0.65988 0.66194 0.66485 0.66735 Alpha virt. eigenvalues -- 0.67113 0.67869 0.68002 0.68380 0.68630 Alpha virt. eigenvalues -- 0.68886 0.69240 0.69500 0.69881 0.70354 Alpha virt. eigenvalues -- 0.70593 0.70703 0.71068 0.71647 0.71969 Alpha virt. eigenvalues -- 0.72135 0.72395 0.72882 0.73031 0.73822 Alpha virt. eigenvalues -- 0.74087 0.74197 0.74345 0.74862 0.74967 Alpha virt. eigenvalues -- 0.75508 0.75661 0.76156 0.76347 0.76667 Alpha virt. eigenvalues -- 0.77067 0.77322 0.77610 0.77765 0.77850 Alpha virt. eigenvalues -- 0.78278 0.78612 0.79087 0.79382 0.79489 Alpha virt. eigenvalues -- 0.79697 0.80485 0.80701 0.80912 0.81378 Alpha virt. eigenvalues -- 0.81667 0.81821 0.81873 0.82433 0.83059 Alpha virt. eigenvalues -- 0.83518 0.83836 0.84611 0.84761 0.84833 Alpha virt. eigenvalues -- 0.85102 0.85728 0.85877 0.86297 0.86920 Alpha virt. eigenvalues -- 0.87036 0.87310 0.88142 0.88323 0.88661 Alpha virt. eigenvalues -- 0.89098 0.89330 0.89739 0.89929 0.90296 Alpha virt. eigenvalues -- 0.90720 0.91103 0.91324 0.91473 0.91824 Alpha virt. eigenvalues -- 0.92155 0.92180 0.92394 0.92693 0.92946 Alpha virt. eigenvalues -- 0.93509 0.93692 0.94146 0.94280 0.94582 Alpha virt. eigenvalues -- 0.95069 0.95864 0.96158 0.96338 0.96652 Alpha virt. eigenvalues -- 0.96890 0.97250 0.97926 0.97965 0.98266 Alpha virt. eigenvalues -- 0.98531 0.99117 0.99161 0.99971 1.00472 Alpha virt. eigenvalues -- 1.00907 1.01482 1.01886 1.02037 1.02261 Alpha virt. eigenvalues -- 1.02501 1.03277 1.03685 1.03875 1.04270 Alpha virt. eigenvalues -- 1.05306 1.05321 1.06085 1.06700 1.06833 Alpha virt. eigenvalues -- 1.07384 1.07618 1.08185 1.08801 1.08959 Alpha virt. eigenvalues -- 1.09441 1.10024 1.10701 1.11083 1.11659 Alpha virt. eigenvalues -- 1.11764 1.12176 1.12854 1.13325 1.13621 Alpha virt. eigenvalues -- 1.14363 1.14409 1.15545 1.16009 1.16232 Alpha virt. eigenvalues -- 1.16560 1.17337 1.18020 1.18535 1.19282 Alpha virt. eigenvalues -- 1.19593 1.20065 1.20459 1.21056 1.21438 Alpha virt. eigenvalues -- 1.21727 1.21793 1.22260 1.23397 1.23606 Alpha virt. eigenvalues -- 1.23712 1.24318 1.24780 1.25273 1.26549 Alpha virt. eigenvalues -- 1.27097 1.27992 1.28063 1.28569 1.28785 Alpha virt. eigenvalues -- 1.29231 1.29449 1.29730 1.30209 1.31102 Alpha virt. eigenvalues -- 1.31966 1.32428 1.33052 1.34004 1.34380 Alpha virt. eigenvalues -- 1.34604 1.35092 1.35650 1.36068 1.37046 Alpha virt. eigenvalues -- 1.37236 1.38061 1.38385 1.38832 1.39998 Alpha virt. eigenvalues -- 1.40385 1.41017 1.42221 1.42827 1.43543 Alpha virt. eigenvalues -- 1.43706 1.43845 1.44534 1.44746 1.45087 Alpha virt. eigenvalues -- 1.45384 1.46084 1.46122 1.47043 1.47180 Alpha virt. eigenvalues -- 1.47940 1.48373 1.48593 1.49604 1.50389 Alpha virt. eigenvalues -- 1.51421 1.52445 1.52974 1.53501 1.53858 Alpha virt. eigenvalues -- 1.54827 1.55068 1.55993 1.56037 1.56331 Alpha virt. eigenvalues -- 1.57677 1.58125 1.58619 1.59153 1.61002 Alpha virt. eigenvalues -- 1.61084 1.61487 1.62269 1.62492 1.63448 Alpha virt. eigenvalues -- 1.64778 1.64964 1.66284 1.67110 1.67297 Alpha virt. eigenvalues -- 1.67556 1.68920 1.70006 1.70715 1.71628 Alpha virt. eigenvalues -- 1.72684 1.73948 1.74352 1.74736 1.75228 Alpha virt. eigenvalues -- 1.75988 1.77766 1.78015 1.78593 1.79376 Alpha virt. eigenvalues -- 1.79867 1.80314 1.81228 1.81369 1.82295 Alpha virt. eigenvalues -- 1.84114 1.85283 1.85512 1.86824 1.87375 Alpha virt. eigenvalues -- 1.88413 1.89584 1.90050 1.91080 1.91943 Alpha virt. eigenvalues -- 1.92631 1.92976 1.93481 1.94436 1.95838 Alpha virt. eigenvalues -- 1.96304 1.96725 1.98039 1.98774 1.98931 Alpha virt. eigenvalues -- 1.99701 2.01514 2.02234 2.02388 2.03112 Alpha virt. eigenvalues -- 2.04434 2.05095 2.05899 2.06937 2.08087 Alpha virt. eigenvalues -- 2.08491 2.09319 2.10036 2.10303 2.11627 Alpha virt. eigenvalues -- 2.12613 2.13521 2.14677 2.15622 2.17155 Alpha virt. eigenvalues -- 2.17834 2.18097 2.19744 2.20353 2.21283 Alpha virt. eigenvalues -- 2.23625 2.24820 2.25561 2.26808 2.27494 Alpha virt. eigenvalues -- 2.28453 2.29761 2.30813 2.31650 2.32379 Alpha virt. eigenvalues -- 2.34199 2.35188 2.35849 2.36992 2.37235 Alpha virt. eigenvalues -- 2.39058 2.39851 2.40617 2.41986 2.43392 Alpha virt. eigenvalues -- 2.44124 2.45511 2.47568 2.48063 2.48540 Alpha virt. eigenvalues -- 2.49722 2.50196 2.50930 2.51447 2.53613 Alpha virt. eigenvalues -- 2.54059 2.54991 2.57102 2.57770 2.58112 Alpha virt. eigenvalues -- 2.58853 2.59996 2.60545 2.63146 2.64367 Alpha virt. eigenvalues -- 2.65284 2.66017 2.68390 2.68552 2.68873 Alpha virt. eigenvalues -- 2.71250 2.72811 2.74588 2.76327 2.77581 Alpha virt. eigenvalues -- 2.80166 2.80429 2.81501 2.82258 2.85299 Alpha virt. eigenvalues -- 2.85708 2.86276 2.89016 2.89254 2.90393 Alpha virt. eigenvalues -- 2.91145 2.91836 2.92297 2.92561 2.92613 Alpha virt. eigenvalues -- 2.93199 2.95417 2.95922 2.96764 2.97447 Alpha virt. eigenvalues -- 2.97485 2.98362 2.99268 3.00436 3.01944 Alpha virt. eigenvalues -- 3.02252 3.04435 3.04957 3.05989 3.06656 Alpha virt. eigenvalues -- 3.08689 3.09485 3.11466 3.11721 3.11856 Alpha virt. eigenvalues -- 3.14462 3.14770 3.15948 3.16013 3.17297 Alpha virt. eigenvalues -- 3.17442 3.17926 3.18645 3.20330 3.20608 Alpha virt. eigenvalues -- 3.21232 3.21844 3.23643 3.24695 3.25200 Alpha virt. eigenvalues -- 3.25677 3.25842 3.27068 3.28449 3.29147 Alpha virt. eigenvalues -- 3.29883 3.31090 3.32505 3.33336 3.33894 Alpha virt. eigenvalues -- 3.34680 3.35254 3.35464 3.36589 3.36679 Alpha virt. eigenvalues -- 3.37865 3.38349 3.39357 3.39627 3.40553 Alpha virt. eigenvalues -- 3.41514 3.41979 3.42137 3.42693 3.43258 Alpha virt. eigenvalues -- 3.43637 3.44803 3.45124 3.45834 3.46305 Alpha virt. eigenvalues -- 3.46990 3.47241 3.47629 3.48242 3.48541 Alpha virt. eigenvalues -- 3.49586 3.50188 3.50625 3.50942 3.51555 Alpha virt. eigenvalues -- 3.52175 3.52391 3.52618 3.53431 3.54355 Alpha virt. eigenvalues -- 3.55380 3.56119 3.57583 3.57640 3.58531 Alpha virt. eigenvalues -- 3.59560 3.60210 3.60844 3.61325 3.61698 Alpha virt. eigenvalues -- 3.61964 3.62263 3.62671 3.63067 3.64285 Alpha virt. eigenvalues -- 3.64815 3.65183 3.65933 3.66386 3.67481 Alpha virt. eigenvalues -- 3.67653 3.68537 3.68601 3.69084 3.69481 Alpha virt. eigenvalues -- 3.69740 3.70727 3.71115 3.71660 3.72103 Alpha virt. eigenvalues -- 3.73025 3.73221 3.74344 3.74820 3.75731 Alpha virt. eigenvalues -- 3.76699 3.76991 3.77089 3.78841 3.79193 Alpha virt. eigenvalues -- 3.79306 3.80344 3.80983 3.81304 3.82838 Alpha virt. eigenvalues -- 3.84729 3.85241 3.86057 3.86320 3.86986 Alpha virt. eigenvalues -- 3.87080 3.88322 3.88876 3.89978 3.90938 Alpha virt. eigenvalues -- 3.91923 3.92490 3.93321 3.94292 3.94913 Alpha virt. eigenvalues -- 3.96402 3.97609 3.99108 4.00392 4.01057 Alpha virt. eigenvalues -- 4.01551 4.02706 4.02955 4.03600 4.05777 Alpha virt. eigenvalues -- 4.06556 4.07781 4.08387 4.09717 4.10148 Alpha virt. eigenvalues -- 4.11067 4.11701 4.11942 4.13114 4.14711 Alpha virt. eigenvalues -- 4.15726 4.16275 4.17931 4.18873 4.19511 Alpha virt. eigenvalues -- 4.20941 4.21811 4.23413 4.24305 4.26765 Alpha virt. eigenvalues -- 4.27312 4.28725 4.29136 4.32451 4.35017 Alpha virt. eigenvalues -- 4.41218 4.41863 4.43594 4.46163 4.54168 Alpha virt. eigenvalues -- 4.54896 4.55836 4.58628 4.59853 4.60343 Alpha virt. eigenvalues -- 4.67911 4.70716 4.71711 4.79810 4.82833 Alpha virt. eigenvalues -- 4.84288 4.84469 4.85365 4.86874 4.89757 Alpha virt. eigenvalues -- 4.90520 4.97813 5.03448 5.05324 5.05622 Alpha virt. eigenvalues -- 5.06594 5.09646 5.10305 5.10784 5.13422 Alpha virt. eigenvalues -- 5.14871 5.16327 5.16827 5.21872 5.22152 Alpha virt. eigenvalues -- 5.25567 5.28881 5.29635 5.31534 5.32607 Alpha virt. eigenvalues -- 5.36218 5.37963 5.42907 5.45355 5.49343 Alpha virt. eigenvalues -- 5.57439 5.57710 5.61810 5.69232 5.71346 Alpha virt. eigenvalues -- 5.78678 5.82905 5.98430 5.99140 6.39268 Alpha virt. eigenvalues -- 6.49255 6.54524 6.66598 6.80557 6.90697 Alpha virt. eigenvalues -- 7.03314 7.13216 7.23213 7.29958 7.52760 Alpha virt. eigenvalues -- 8.21941 8.28021 8.29883 8.30412 8.31669 Alpha virt. eigenvalues -- 8.32656 8.34808 8.36031 8.37721 8.41096 Alpha virt. eigenvalues -- 8.42299 8.45299 8.45561 8.46005 8.46494 Alpha virt. eigenvalues -- 8.50874 8.51894 8.53068 8.54141 8.54529 Alpha virt. eigenvalues -- 8.55793 8.56157 8.56492 8.57649 8.59048 Alpha virt. eigenvalues -- 8.59083 8.59903 8.61946 8.62078 8.63313 Alpha virt. eigenvalues -- 8.65400 8.68994 8.70055 8.72968 8.74763 Alpha virt. eigenvalues -- 8.75239 8.76395 8.78750 8.78998 8.80172 Alpha virt. eigenvalues -- 8.80365 8.81990 8.82296 8.83009 8.83977 Alpha virt. eigenvalues -- 8.86537 8.87468 8.92092 8.93257 8.97162 Alpha virt. eigenvalues -- 8.98570 9.01379 9.10918 9.20362 9.20995 Alpha virt. eigenvalues -- 9.23316 9.29308 9.30315 9.55210 9.59995 Alpha virt. eigenvalues -- 9.79672 9.81901 17.44760 17.86649 17.95404 Alpha virt. eigenvalues -- 23.81608 23.83936 23.97763 24.04340 24.09027 Alpha virt. eigenvalues -- 24.11416 24.12770 24.13333 24.14838 24.16596 Alpha virt. eigenvalues -- 24.17824 24.18067 24.20078 24.21971 24.25906 Alpha virt. eigenvalues -- 24.27414 24.28477 24.29956 24.31484 24.35683 Alpha virt. eigenvalues -- 24.36478 24.39644 35.72631 35.75154 35.85092 Alpha virt. eigenvalues -- 35.89247 35.99985 50.30521 67.00613 67.05758 Alpha virt. eigenvalues -- 189.64003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.445516 -0.005540 0.000024 -0.006348 -0.065834 -0.105236 2 F -0.005540 9.240152 -0.001240 -0.003294 -0.012155 0.000312 3 F 0.000024 -0.001240 9.360822 0.000019 0.000016 -0.000002 4 O -0.006348 -0.003294 0.000019 8.435490 -0.024257 0.004586 5 N -0.065834 -0.012155 0.000016 -0.024257 6.916006 0.003196 6 N -0.105236 0.000312 -0.000002 0.004586 0.003196 7.192899 7 N -0.018353 -0.000062 -0.000006 0.045565 0.064176 0.004265 8 N -0.001228 0.001336 0.000149 -0.003242 0.122970 -0.000235 9 N 0.000072 0.000000 0.000000 -0.000000 -0.000000 0.000038 10 C -0.677399 -0.105582 0.000239 0.373817 -0.111360 -0.143099 11 C 0.467135 -0.104415 0.000531 -0.215479 -0.114050 -0.296746 12 C 1.064903 0.084618 0.002199 -0.065453 -0.918491 0.068455 13 C -0.242574 -0.046066 0.010281 -0.059046 0.098588 0.021574 14 C -0.131405 0.015828 -0.000512 0.088296 -0.020836 0.019152 15 C -2.297185 0.021638 0.000052 0.003812 -0.056616 0.030731 16 C -0.139401 0.255481 -0.024377 0.044065 0.201988 0.020010 17 C -0.071472 -0.007951 -0.081872 -0.145385 0.274754 0.026910 18 C 2.819922 0.003842 -0.000001 -0.077401 -0.021739 0.128330 19 C -0.021126 -0.033509 -0.156527 0.018426 0.060858 0.003768 20 C 0.012106 -0.003628 -0.136763 0.054969 -0.036061 0.002166 21 C 0.013077 -0.022447 -0.001679 -0.032626 0.151003 0.011511 22 C -3.099056 -0.004791 -0.000001 0.021191 0.007321 0.088598 23 C -0.015052 0.039850 0.368691 0.013122 0.066612 0.000145 24 C 0.340387 0.000181 0.000000 -0.021037 0.001250 -0.237497 25 C -0.000674 -0.002928 -0.000037 0.032912 -0.143265 0.000297 26 C -0.286504 0.000009 -0.000000 -0.002691 -0.000194 -0.008993 27 C 0.294393 0.000005 -0.000000 0.004753 0.003448 0.169436 28 C 0.021416 0.000002 0.000000 -0.000739 0.000051 -0.005415 29 C -0.014131 -0.000007 -0.000000 0.007742 0.001202 0.062809 30 C -0.052317 0.000000 -0.000000 0.000673 0.000296 0.026192 31 C -0.015445 -0.000000 -0.000000 0.000131 0.000033 -0.000856 32 H -0.223534 0.026528 -0.000050 -0.007776 -0.022211 0.024231 33 H -0.076472 0.003229 0.000011 0.023061 0.030855 -0.040130 34 H -0.100884 -0.037911 -0.000276 0.020514 0.086908 0.010128 35 H 0.010459 -0.000475 0.000067 -0.018724 -0.001711 -0.020308 36 H -0.016224 0.001137 -0.001109 0.011599 0.010678 0.008887 37 H -0.008416 -0.000982 -0.000005 0.004678 -0.001527 0.012243 38 H 0.002690 -0.000240 0.000099 0.056626 -0.009465 -0.003228 39 H -0.003319 -0.001154 -0.004954 0.024827 -0.002595 0.004266 40 H 0.002075 -0.020193 -0.015143 0.000109 -0.003300 -0.000066 41 H 0.000303 0.000674 -0.014062 -0.000112 -0.002940 -0.000062 42 H 0.001227 0.008505 -0.000016 -0.001316 -0.080955 0.000464 43 H -0.236407 -0.000115 -0.000000 -0.000301 -0.000638 0.012388 44 H -0.000057 -0.000082 -0.000033 0.001801 0.042424 -0.000117 45 H 0.022158 0.000002 -0.000000 0.000214 -0.000048 0.004558 46 H -0.008753 0.000002 -0.000000 0.004101 -0.001046 0.014685 47 H -0.000034 -0.000000 0.000000 -0.000009 0.000002 -0.000099 48 H 0.001539 -0.000000 0.000000 -0.000078 0.000005 -0.000697 7 8 9 10 11 12 1 S -0.018353 -0.001228 0.000072 -0.677399 0.467135 1.064903 2 F -0.000062 0.001336 0.000000 -0.105582 -0.104415 0.084618 3 F -0.000006 0.000149 0.000000 0.000239 0.000531 0.002199 4 O 0.045565 -0.003242 -0.000000 0.373817 -0.215479 -0.065453 5 N 0.064176 0.122970 -0.000000 -0.111360 -0.114050 -0.918491 6 N 0.004265 -0.000235 0.000038 -0.143099 -0.296746 0.068455 7 N 7.304261 -0.031304 -0.000000 -0.121181 -0.151856 -0.514394 8 N -0.031304 6.960453 0.000000 0.002077 0.004839 0.040179 9 N -0.000000 0.000000 7.058146 -0.000013 0.000030 0.000001 10 C -0.121181 0.002077 -0.000013 15.965394 -1.800321 -3.976822 11 C -0.151856 0.004839 0.000030 -1.800321 9.377110 0.752274 12 C -0.514394 0.040179 0.000001 -3.976822 0.752274 16.866035 13 C 0.195994 -0.018847 -0.000002 2.635974 -1.690225 -2.675635 14 C -0.024152 0.000870 0.000000 0.114869 -0.611229 -0.150867 15 C -0.043077 0.004101 0.000003 -2.030535 0.962253 0.304917 16 C 0.118986 0.013867 -0.000000 -0.611131 -0.769554 -0.954208 17 C 0.222357 0.010564 0.000000 -1.497101 -0.177369 -2.296063 18 C -0.025715 -0.001280 -0.002830 -0.995832 0.510656 0.650865 19 C -0.002534 -0.004362 0.000000 -1.063701 0.117463 -0.086117 20 C 0.002517 0.006187 0.000000 -0.198843 0.443969 0.347826 21 C -0.008898 0.072597 -0.000000 -0.106430 -0.035418 -0.576589 22 C 0.022569 0.000489 -0.000020 0.664339 -0.596613 -0.621489 23 C 0.055334 -0.000147 -0.000000 -0.653211 -0.224866 -0.493558 24 C -0.006690 -0.000051 0.045421 -0.107944 0.084478 0.006264 25 C 0.354469 0.248335 -0.000000 0.054219 0.002739 -0.207417 26 C 0.000246 -0.000012 0.001141 -0.036710 -0.043593 0.011030 27 C 0.001886 -0.000089 -0.010133 0.020697 -0.024244 0.034495 28 C -0.000421 -0.000003 -0.037193 -0.009106 -0.002291 0.004714 29 C 0.003182 0.000002 -0.008062 0.103401 -0.032124 -0.051848 30 C 0.000529 -0.000001 0.758581 0.019249 -0.019437 -0.006678 31 C 0.000079 0.000000 -0.504393 0.005206 -0.007374 -0.002107 32 H 0.008177 0.001285 0.000000 -0.569904 0.335843 0.158650 33 H 0.021956 0.012219 0.000001 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F -0.000115 -0.000082 0.000002 0.000002 -0.000000 -0.000000 3 F -0.000000 -0.000033 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000301 0.001801 0.000214 0.004101 -0.000009 -0.000078 5 N -0.000638 0.042424 -0.000048 -0.001046 0.000002 0.000005 6 N 0.012388 -0.000117 0.004558 0.014685 -0.000099 -0.000697 7 N 0.000033 -0.073637 0.000059 -0.002474 -0.000005 0.000020 8 N -0.000004 -0.025893 -0.000001 -0.000054 0.000000 0.000001 9 N -0.000034 -0.000000 -0.000040 -0.000733 -0.003752 -0.002844 10 C 0.016772 0.016593 -0.006059 0.037081 0.000243 -0.002557 11 C -0.006861 0.001326 -0.002485 -0.012065 0.000158 0.000568 12 C -0.020208 -0.010964 0.006159 -0.016387 -0.000274 0.001055 13 C 0.007576 0.003089 -0.000935 0.009908 0.000035 -0.000441 14 C -0.007168 0.000532 0.000105 0.000070 0.000037 0.000421 15 C -0.000629 0.000688 -0.016291 -0.068124 0.002356 0.008882 16 C 0.002313 0.001502 -0.000011 -0.000732 0.000002 -0.000004 17 C 0.000468 0.001035 -0.000177 -0.001293 0.000000 -0.000055 18 C -0.215010 -0.000623 -0.001020 -0.023824 0.000431 -0.001163 19 C -0.000033 0.002319 0.000026 -0.000242 -0.000000 0.000006 20 C -0.000016 -0.001619 -0.000011 -0.001213 0.000000 0.000027 21 C -0.000927 -0.041686 0.000112 -0.000740 -0.000005 0.000015 22 C 0.592298 -0.000024 -0.032370 0.014463 0.008439 -0.002621 23 C 0.000055 -0.001179 -0.000003 -0.000085 0.000000 -0.000002 24 C -0.077171 0.000075 -0.093371 -0.212820 0.040497 0.048103 25 C 0.000102 0.436647 0.000010 0.000286 -0.000000 -0.000020 26 C 0.101211 -0.000058 0.399686 0.016850 -0.015750 -0.005898 27 C -0.024496 -0.000115 0.015192 0.403738 -0.004457 -0.022675 28 C -0.031014 0.000012 0.046130 -0.026761 0.359946 0.043017 29 C 0.013440 0.000072 -0.014733 0.182657 0.022172 0.345309 30 C 0.017725 0.000011 -0.002088 0.016586 -0.044057 -0.033646 31 C 0.003763 0.000001 0.019751 0.042586 -0.056230 -0.067670 32 H 0.009719 -0.000097 -0.000371 -0.001357 0.000009 -0.000009 33 H -0.005109 -0.004220 -0.000731 -0.003305 0.000039 0.000002 34 H 0.005805 0.003811 -0.000744 0.000028 0.000027 0.000002 35 H -0.000082 -0.000023 -0.000009 -0.007305 -0.000006 0.000348 36 H -0.000118 -0.000018 -0.000034 0.000169 0.000001 -0.000021 37 H -0.001272 0.000023 0.000573 0.001933 -0.000019 -0.000020 38 H -0.000266 -0.006190 0.000103 -0.007343 -0.000014 0.000315 39 H 0.000061 -0.000620 -0.000006 0.001164 0.000000 -0.000048 40 H -0.000004 0.000007 0.000000 0.000004 -0.000000 0.000000 41 H 0.000002 0.000159 -0.000000 -0.000035 0.000000 0.000001 42 H -0.000130 -0.000078 0.000014 -0.000023 -0.000001 0.000000 43 H 0.900242 0.000004 -0.043761 0.000038 0.001960 -0.000468 44 H 0.000004 0.683454 -0.000001 0.000084 0.000000 -0.000003 45 H -0.043761 -0.000001 0.733111 -0.001482 -0.016360 0.002087 46 H 0.000038 0.000084 -0.001482 0.737500 0.002017 -0.019783 47 H 0.001960 0.000000 -0.016360 0.002017 0.659065 -0.000741 48 H -0.000468 -0.000003 0.002087 -0.019783 -0.000741 0.654678 Mulliken charges: 1 1 S -0.579023 2 F -0.288568 3 F -0.304533 4 O -0.611787 5 N 0.506654 6 N -0.114442 7 N -0.467958 8 N -0.406764 9 N -0.293389 10 C 0.543667 11 C 0.081300 12 C -0.443340 13 C 0.381226 14 C -0.446264 15 C 1.162210 16 C 0.149195 17 C 0.041574 18 C -0.078354 19 C -0.046118 20 C -0.322737 21 C 0.349055 22 C 0.464727 23 C -0.358917 24 C 1.123156 25 C 0.280587 26 C -0.310311 27 C -0.057567 28 C -0.495521 29 C -0.597139 30 C 1.002787 31 C -0.792793 32 H 0.039131 33 H 0.139181 34 H 0.065597 35 H 0.060451 36 H 0.023459 37 H 0.034631 38 H 0.506814 39 H 0.015445 40 H 0.054449 41 H 0.051941 42 H -0.034205 43 H -0.013731 44 H -0.028333 45 H -0.016909 46 H -0.067969 47 H 0.044374 48 H 0.055062 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.579023 2 F -0.288568 3 F -0.304533 4 O -0.104973 5 N 0.506654 6 N -0.114442 7 N -0.467958 8 N -0.406764 9 N -0.293389 10 C 0.543667 11 C 0.120431 12 C -0.238563 13 C 0.381226 14 C -0.327724 15 C 1.162210 16 C 0.149195 17 C 0.057018 18 C -0.078354 19 C 0.008330 20 C -0.270796 21 C 0.314850 22 C 0.450997 23 C -0.358917 24 C 1.123156 25 C 0.252254 26 C -0.327220 27 C -0.125536 28 C -0.451147 29 C -0.542077 30 C 1.002787 31 C -0.792793 Electronic spatial extent (au): = 17350.2145 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8332 Y= -3.1159 Z= 4.4984 Tot= 7.3010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.8899 YY= -193.5186 ZZ= -170.2968 XY= -5.2247 XZ= 24.3807 YZ= -5.8737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9881 YY= 12.3832 ZZ= 35.6049 XY= -5.2247 XZ= 24.3807 YZ= -5.8737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -571.4740 YYY= 10.8232 ZZZ= -40.6031 XYY= 10.5759 XXY= -134.4198 XXZ= 214.3702 XZZ= -28.1940 YZZ= 15.2155 YYZ= -37.0970 XYZ= 24.6551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25801.8950 YYYY= -3052.0063 ZZZZ= -1996.6231 XXXY= -707.5435 XXXZ= 1545.7568 YYYX= 346.1565 YYYZ= 40.2337 ZZZX= 44.4422 ZZZY= 149.9943 XXYY= -3972.6891 XXZZ= -3462.1701 YYZZ= -835.5975 XXYZ= 80.2525 YYXZ= 59.5055 ZZXY= -46.4409 N-N= 3.097174099888D+03 E-N=-1.040083454041D+04 KE= 1.788272391033D+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=n-hexane)\\Ravuconazole_Conformer3D_ COMPOUND_CID_467825_PBE1PBE_opt_n-hexane_UV\\0,1\S,0,0.740235,-1.72676 3,2.57192\F,0,-3.562974,-1.071731,1.753735\F,0,-7.004201,-1.083814,-1. 411471\O,0,-0.860883,0.258418,-1.269423\N,0,-2.103427,2.031829,0.71057 3\N,0,1.54189,-1.033031,0.241342\N,0,-1.798949,2.729491,-0.403101\N,0, -3.482854,3.73113,0.711415\N,0,8.620901,0.986247,-1.665571\C,0,-1.5476 74,-0.221136,-0.144947\C,0,-0.889171,-1.576774,0.25912\C,0,-1.407266,0 .798712,1.007966\C,0,-3.027269,-0.455959,-0.471873\C,0,-0.801486,-2.52 4477,-0.938181\C,0,0.471837,-1.400777,0.87459\C,0,-3.961822,-0.86718,0 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Elapsed time: 0 days 6 hours 54 minutes 17.9 seconds. File lengths (MBytes): RWF= 5214 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 27 07:12:10 2023.