Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_chloroform_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-28032.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= 28034. 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 1-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_chloroform_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =chloroform) ---------------------------------------------------------------------- 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=-40/1,2,3,8; 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_CAM_opt_chloroform_UV ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74573 -1.74758 2.56538 F -3.54363 -1.08389 1.74597 F -7.01261 -1.09114 -1.3913 O -0.86429 0.25472 -1.28077 N -2.11097 2.04035 0.69574 N 1.54017 -1.02982 0.24312 N -1.82101 2.73241 -0.43053 N -3.46523 3.75698 0.71265 N 8.62605 0.9977 -1.64496 C -1.55281 -0.22359 -0.14943 C -0.89159 -1.57619 0.25769 C -1.41335 0.80308 0.99777 C -3.03323 -0.4587 -0.47948 C -0.80631 -2.53486 -0.93385 C 0.47361 -1.40247 0.87416 C -3.95837 -0.87539 0.47301 C -3.51955 -0.26715 -1.77156 C 2.64561 -0.98648 1.06847 C -5.29531 -1.09544 0.20231 C -4.85456 -0.47508 -2.09614 C -3.09409 2.66595 1.35823 C 2.40166 -1.34225 2.36364 C -5.7196 -0.88558 -1.09825 C 3.94116 -0.56933 0.50124 C -2.66072 3.74907 -0.3758 C 5.12294 -0.63167 1.24776 C 3.99749 -0.09791 -0.81422 C 6.32841 -0.22927 0.7013 C 5.19866 0.30613 -1.37122 C 6.37148 0.24315 -0.61416 C 7.61894 0.66057 -1.18504 H -1.53837 -2.0158 1.02088 H -0.35535 1.02928 1.13776 H -1.82457 0.41479 1.92779 H -0.14674 -2.12607 -1.69873 H -1.79333 -2.69838 -1.37052 H -0.41022 -3.49974 -0.6101 H -1.05084 1.20966 -1.35961 H -2.81943 0.0462 -2.53545 H -5.97662 -1.41799 0.97899 H -5.22444 -0.32448 -3.10291 H -3.49691 2.29975 2.29168 H 3.08774 -1.38318 3.19576 H -2.68777 4.50705 -1.14555 H 5.10855 -1.00443 2.26538 H 3.08313 -0.05213 -1.39214 H 7.23892 -0.2819 1.28676 H 5.23321 0.67188 -2.39093 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745725 -1.747579 2.565378 2 9 0 -3.543634 -1.083893 1.745968 3 9 0 -7.012614 -1.091139 -1.391303 4 8 0 -0.864288 0.254718 -1.280766 5 7 0 -2.110973 2.040346 0.695738 6 7 0 1.540170 -1.029816 0.243118 7 7 0 -1.821007 2.732405 -0.430526 8 7 0 -3.465232 3.756978 0.712652 9 7 0 8.626047 0.997700 -1.644955 10 6 0 -1.552812 -0.223585 -0.149428 11 6 0 -0.891593 -1.576186 0.257685 12 6 0 -1.413351 0.803075 0.997768 13 6 0 -3.033235 -0.458703 -0.479480 14 6 0 -0.806314 -2.534863 -0.933849 15 6 0 0.473610 -1.402468 0.874156 16 6 0 -3.958366 -0.875394 0.473006 17 6 0 -3.519552 -0.267148 -1.771557 18 6 0 2.645608 -0.986482 1.068469 19 6 0 -5.295310 -1.095435 0.202306 20 6 0 -4.854561 -0.475077 -2.096142 21 6 0 -3.094086 2.665947 1.358230 22 6 0 2.401656 -1.342246 2.363645 23 6 0 -5.719597 -0.885582 -1.098250 24 6 0 3.941156 -0.569328 0.501241 25 6 0 -2.660719 3.749071 -0.375804 26 6 0 5.122941 -0.631668 1.247759 27 6 0 3.997486 -0.097913 -0.814221 28 6 0 6.328411 -0.229270 0.701295 29 6 0 5.198662 0.306130 -1.371215 30 6 0 6.371479 0.243154 -0.614155 31 6 0 7.618936 0.660572 -1.185037 32 1 0 -1.538374 -2.015797 1.020878 33 1 0 -0.355345 1.029280 1.137757 34 1 0 -1.824569 0.414787 1.927793 35 1 0 -0.146743 -2.126074 -1.698727 36 1 0 -1.793327 -2.698383 -1.370517 37 1 0 -0.410219 -3.499736 -0.610104 38 1 0 -1.050839 1.209660 -1.359613 39 1 0 -2.819432 0.046197 -2.535447 40 1 0 -5.976617 -1.417989 0.978989 41 1 0 -5.224439 -0.324476 -3.102911 42 1 0 -3.496914 2.299748 2.291675 43 1 0 3.087739 -1.383176 3.195757 44 1 0 -2.687767 4.507051 -1.145547 45 1 0 5.108546 -1.004431 2.265383 46 1 0 3.083131 -0.052132 -1.392141 47 1 0 7.238916 -0.281903 1.286759 48 1 0 5.233208 0.671876 -2.390929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417071 0.000000 3 F 8.733731 4.677215 0.000000 4 O 4.625382 4.258156 6.294876 0.000000 5 N 5.099476 3.593935 6.179646 2.940962 0.000000 6 N 2.557189 5.301561 8.707767 3.123086 4.791827 7 N 5.969406 4.718972 6.518847 2.788755 1.353328 8 N 7.173904 4.950548 6.365122 4.796295 2.186579 9 N 9.346814 12.803614 15.779585 9.526338 11.038548 10 C 3.869884 2.880283 5.666069 1.408107 2.480168 11 C 2.834719 3.080692 6.357777 2.391608 3.841625 12 C 3.691185 2.942543 6.375536 2.407049 1.452149 13 C 5.021245 2.367274 4.131205 2.419785 2.911520 14 C 3.908098 4.096298 6.388408 2.811668 5.028939 15 C 1.747392 4.123081 7.827693 3.029839 4.308697 16 C 5.221800 1.354956 3.584777 3.731781 3.458903 17 C 6.260453 3.611182 3.609022 2.750209 3.660078 18 C 2.535658 6.226974 9.967080 4.402142 5.650281 19 C 6.519471 2.334822 2.342806 4.863782 4.496287 20 C 7.396772 4.104996 2.352344 4.137598 4.652872 21 C 5.973321 3.796542 6.085268 4.213113 1.340442 22 C 1.716712 5.982871 10.138598 5.147661 5.881128 23 C 7.481016 3.586603 1.341651 4.990754 4.980122 24 C 3.982426 7.605012 11.128301 5.191040 6.593671 25 C 7.104053 5.351541 6.587705 4.031950 2.090494 26 C 4.705465 8.692654 12.427689 6.559423 7.731358 27 C 4.971623 8.024663 11.069861 4.896821 6.645705 28 C 6.078359 9.963885 13.531620 7.476478 8.739244 29 C 6.288333 9.384921 12.290973 6.063843 7.791698 30 C 6.761772 10.278166 13.472871 7.266418 8.769134 31 C 8.191815 11.672057 14.737479 8.493466 10.005609 32 H 2.770294 2.327073 6.053174 3.302604 4.109243 33 H 3.310801 3.873062 7.430448 2.590024 2.073612 34 H 3.418882 2.287856 6.340349 3.353001 2.059716 35 H 4.372911 4.948832 6.950236 2.521454 5.191408 36 H 4.779339 3.922070 5.461192 3.097091 5.179369 37 H 3.806566 4.604961 7.071296 3.840819 5.940564 38 H 5.232443 4.595546 6.390418 0.976183 2.457314 39 H 6.476603 4.486879 4.492814 2.332444 3.862525 40 H 6.914849 2.572797 2.607375 5.834411 5.194566 41 H 8.354495 5.187817 2.591321 4.760945 5.451219 42 H 5.869902 3.427682 6.117400 4.886226 2.129586 43 H 2.452590 6.794598 11.097006 6.191968 6.707996 44 H 8.042402 6.352324 7.078448 4.628790 3.131718 45 H 4.435817 8.668121 12.661019 7.059417 7.990989 46 H 4.898976 7.404477 10.149069 3.960894 5.976322 47 H 6.778245 10.822081 14.523532 8.517163 9.652076 48 H 7.110292 9.860507 12.412398 6.211758 8.083144 6 7 8 9 10 6 N 0.000000 7 N 5.089756 0.000000 8 N 6.941751 2.249463 0.000000 9 N 7.608239 10.659502 12.624221 0.000000 10 C 3.220348 2.981413 4.499490 10.360372 0.000000 11 C 2.492429 4.461099 5.939129 10.041434 1.559641 12 C 3.557003 2.434856 3.607915 10.383226 1.545813 13 C 4.665228 3.413951 4.402246 11.807553 1.534883 14 C 3.025955 5.387676 7.026242 10.097233 2.552368 15 C 1.294074 4.905572 6.493107 8.863913 2.558100 16 C 5.505506 4.289626 4.664706 12.898127 2.568846 17 C 5.499215 3.698748 4.729465 12.211939 2.549758 18 C 1.380245 6.002313 7.743990 6.860415 4.437569 19 C 6.835917 5.208034 5.211099 14.198513 3.858773 20 C 6.831724 4.718545 5.265914 13.568325 3.841157 21 C 6.031457 2.196542 1.320935 12.213259 3.605267 22 C 2.310066 6.499312 7.946587 7.764487 4.817131 23 C 7.384056 5.360475 5.469451 14.479059 4.324419 24 C 2.458335 6.706128 8.579988 5.386087 5.543157 25 C 6.392831 1.319743 1.353529 11.686397 4.130460 26 C 3.742202 7.896331 9.659362 4.826426 6.832594 27 C 2.832810 6.481727 8.537194 4.828464 5.591382 28 C 4.876274 8.744458 10.573824 3.505635 7.927007 29 C 4.216087 7.486485 9.555831 3.507160 6.881552 30 C 5.069213 8.564281 10.529400 2.591325 7.951616 31 C 6.469037 9.694034 11.663950 1.157347 9.272280 32 H 3.324831 4.973115 6.093662 10.931756 2.140525 33 H 2.938236 2.740130 4.158419 9.402653 2.158806 34 H 4.030692 3.306514 3.916450 11.059823 2.190027 35 H 2.796108 5.293044 7.171988 9.312502 2.827865 36 H 4.062036 5.511607 6.986168 11.058919 2.770114 37 H 3.260753 6.392351 7.983902 10.146524 3.500129 38 H 3.781181 1.942965 4.075832 9.683412 1.941833 39 H 5.280564 3.555736 4.973641 11.519432 2.714810 40 H 7.562689 6.040000 5.758322 15.031914 4.719108 41 H 7.579799 5.298067 5.857610 13.989630 4.713182 42 H 6.376111 3.225870 2.148915 12.812438 4.013194 43 H 3.352299 7.360959 8.690709 7.731359 5.836919 44 H 7.103572 2.100451 2.149410 11.856110 4.965812 45 H 4.101647 8.321693 9.929333 5.627796 7.128445 46 H 2.451666 5.720919 7.862603 5.647121 4.802676 47 H 5.841598 9.701408 11.455171 3.486612 8.908452 48 H 4.844841 7.605979 9.737193 3.489125 7.202517 11 12 13 14 15 11 C 0.000000 12 C 2.545749 0.000000 13 C 2.525631 2.529500 0.000000 14 C 1.531694 3.904032 3.078322 0.000000 15 C 1.507977 2.905223 3.875692 2.487852 0.000000 16 C 3.153184 3.093499 1.391664 3.829949 4.481198 17 C 3.568974 3.640140 1.393794 3.633999 4.922813 18 C 3.676535 4.436515 5.909649 4.280482 2.219995 19 C 4.430227 4.393940 2.446884 4.849112 5.816020 20 C 4.738993 4.800821 2.435383 4.688491 6.170262 21 C 4.904882 2.534777 3.625509 6.126659 5.432751 22 C 3.916029 4.585008 6.196939 4.752565 2.437122 23 C 5.062126 5.078249 2.789560 5.185316 6.520228 24 C 4.942524 5.549845 7.043875 5.334912 3.585675 25 C 5.647077 3.481597 4.225503 6.575565 6.158309 26 C 6.168223 6.696573 8.338854 6.598305 4.727578 27 C 5.218943 5.776871 7.047926 5.387906 4.119488 28 C 7.357950 7.815914 9.438606 7.674227 5.973690 29 C 6.579334 7.041147 8.315305 6.657497 5.503373 30 C 7.538058 7.969654 9.431828 7.703265 6.301428 31 C 8.917042 9.293393 10.734027 9.014363 7.717000 32 H 1.092725 2.821738 2.628731 2.150883 2.108502 33 H 2.801882 1.090936 3.464195 4.147052 2.582644 34 H 2.761101 1.088492 2.831752 4.233943 3.113550 35 H 2.164423 4.177953 3.549440 1.089578 2.743751 36 H 2.173360 4.244215 2.710625 1.091610 3.443393 37 H 2.164445 4.701671 4.018104 1.092100 2.717115 38 H 3.225205 2.419498 2.736414 3.776575 3.759904 39 H 3.761685 3.877310 2.127824 3.644123 4.956627 40 H 5.138363 5.075123 3.422113 5.624801 6.451098 41 H 5.624406 5.710633 3.420787 5.395412 7.031848 42 H 5.093886 2.873232 3.937429 6.404436 5.610778 43 H 4.950212 5.465406 7.199190 5.791690 3.496266 44 H 6.496235 4.465129 5.022122 7.291998 6.999709 45 H 6.352907 6.885424 8.609337 6.896584 4.855572 46 H 4.565424 5.163467 6.197434 4.637000 3.710675 47 H 8.296948 8.724816 10.424392 8.644805 6.869882 48 H 7.041458 7.461717 8.559552 6.991572 6.133307 16 17 18 19 20 16 C 0.000000 17 C 2.366555 0.000000 18 C 6.631696 6.825862 0.000000 19 C 1.381708 2.781279 7.988760 0.000000 20 C 2.750262 1.389546 8.156521 2.421150 0.000000 21 C 3.751226 4.310410 6.809426 4.508829 4.989789 22 C 6.651492 7.301810 1.365123 7.998474 8.561213 23 C 2.360272 2.382436 8.641846 1.384017 1.382964 24 C 7.905499 7.805068 1.474520 9.256266 9.171691 25 C 4.877504 4.337711 7.257306 5.544774 5.061218 26 C 9.117553 9.161977 2.509027 10.480840 10.524103 27 C 8.096728 7.579643 2.482267 9.401300 8.952335 28 C 10.309577 10.153758 3.777727 11.666624 11.530175 29 C 9.415323 8.746209 3.760451 10.703448 10.109555 30 C 10.446950 9.971584 4.269115 11.771678 11.346194 31 C 11.795856 11.192434 5.703075 13.106717 12.558182 32 H 2.730759 3.844546 4.308998 3.953694 4.804865 33 H 4.129339 4.489659 3.615773 5.458272 5.741440 34 H 2.886878 4.125917 4.762822 4.159822 5.115150 35 H 4.561699 3.851850 4.093076 5.584253 5.004726 36 H 3.377760 3.008586 5.346345 4.160180 3.852373 37 H 4.544188 4.633201 4.297922 5.504978 5.577548 38 H 4.019907 2.906063 4.937848 5.076277 4.224821 39 H 3.346235 1.082535 6.627315 3.863753 2.146268 40 H 2.150294 3.863561 8.633480 1.082339 3.406541 41 H 3.833228 2.163892 8.931758 3.394681 1.083086 42 H 3.688092 4.806175 7.072914 4.373438 5.366172 43 H 7.570919 8.341224 2.208665 8.906125 9.586917 44 H 5.762365 4.886382 7.970299 6.324859 5.515453 45 H 9.243276 9.554295 2.738428 10.606827 10.888830 46 H 7.330703 6.617070 2.668153 8.592381 7.980066 47 H 11.242489 11.184728 4.652157 12.607327 12.559201 48 H 9.750959 8.824749 4.627446 10.986262 10.157041 21 22 23 24 25 21 C 0.000000 22 C 6.876020 0.000000 23 C 5.053807 8.840136 0.000000 24 C 7.790768 2.536929 9.797374 0.000000 25 C 2.089937 7.684642 5.599881 7.937413 0.000000 26 C 8.854716 3.025808 11.096344 1.399211 9.078116 27 C 7.915103 3.767475 9.753092 1.398515 7.702155 28 C 9.879134 4.406986 12.199328 2.419638 9.888974 29 C 9.043687 4.948693 10.986495 2.419471 8.637972 30 C 9.967806 5.209633 12.153292 2.794764 9.691691 31 C 11.191898 6.620003 13.428127 4.228741 10.764060 32 H 4.944975 4.216697 4.821900 5.691006 6.036893 33 H 3.198123 3.837707 6.118956 4.628242 3.873355 34 H 2.646469 4.597620 5.100896 6.020558 4.138014 35 H 6.402756 4.859176 5.740740 4.896349 6.525912 36 H 6.157440 5.777625 4.333125 6.396925 6.581146 37 H 7.006649 4.626509 5.938146 5.362541 7.593738 38 H 3.698959 5.682833 5.124027 5.616724 3.163574 39 H 4.700983 7.293054 3.368190 7.436793 4.289583 40 H 5.013117 8.492259 2.159731 9.965475 6.287221 41 H 5.777786 9.438030 2.139787 9.851802 5.532048 42 H 1.080598 6.932707 5.155409 8.170810 3.148842 43 H 7.614911 1.079257 9.810977 2.941273 8.493573 44 H 3.134272 8.510636 6.186657 8.510238 1.080634 45 H 9.032041 2.729657 11.339172 2.159702 9.483308 46 H 7.287695 4.029235 8.846979 2.142100 6.962320 47 H 10.745504 5.067849 13.189987 3.402186 10.817377 48 H 9.347531 5.889002 11.138251 3.402151 8.708843 26 27 28 29 30 26 C 0.000000 27 C 2.409005 0.000000 28 C 1.383367 2.783389 0.000000 29 C 2.782845 1.384311 2.420389 0.000000 30 C 2.406426 2.406698 1.398373 1.397357 0.000000 31 C 3.717307 3.718562 2.452656 2.453165 1.433978 32 H 6.807379 6.139350 8.073420 7.516722 8.387012 33 H 5.725597 4.901828 6.815207 6.137172 6.995524 34 H 7.058712 6.455837 8.269836 7.760221 8.582899 35 H 6.219694 4.697917 7.161396 5.881856 7.019740 36 H 7.678636 6.372239 8.737938 7.610191 8.711417 37 H 6.503332 5.571528 7.604265 6.820810 7.746010 38 H 6.950139 5.243356 7.795588 6.314488 7.522011 39 H 8.823459 7.032337 9.707493 8.106345 9.391645 40 H 11.130621 10.219635 12.365431 11.549152 12.560771 41 H 11.229024 9.504385 12.163445 10.584775 11.873560 42 H 9.164325 8.459397 10.269482 9.643875 10.490882 43 H 2.915734 4.308070 4.249211 5.307258 5.286145 44 H 9.650985 8.124536 10.350605 8.938368 10.026621 45 H 1.083844 3.397086 2.129628 3.866592 3.382781 46 H 3.386113 1.082651 3.865966 2.145754 3.392004 47 H 2.145042 3.867149 1.083770 3.401947 2.154439 48 H 3.866709 2.146064 3.401968 1.083873 2.153228 31 32 33 34 35 31 C 0.000000 32 H 9.792106 0.000000 33 H 8.313872 3.268901 0.000000 34 H 9.946351 2.610008 1.777745 0.000000 35 H 8.266501 3.056967 4.247990 4.735264 0.000000 36 H 9.995383 2.499939 4.717489 4.535598 1.773837 37 H 9.061238 2.476875 4.854896 4.874915 1.772418 38 H 8.688899 4.038317 2.598674 3.469513 3.472680 39 H 10.543272 4.305854 4.531071 4.587605 3.544309 40 H 13.922733 4.478519 6.132946 4.636680 6.454377 41 H 13.023089 5.783881 6.597272 6.116666 5.567808 42 H 11.761656 4.906601 3.579814 2.546022 6.836290 43 H 6.625708 5.150847 4.680826 5.382488 5.913522 44 H 11.001140 6.968647 4.769545 5.190102 7.124687 45 H 4.580359 6.837631 5.938150 7.084930 6.677598 46 H 4.596125 5.571082 4.403743 5.943525 3.850625 47 H 2.672536 8.950860 7.708061 9.112797 8.176922 48 H 2.673201 8.044771 6.619010 8.278265 6.103404 36 37 38 39 40 36 H 0.000000 37 H 1.770136 0.000000 38 H 3.977965 4.811504 0.000000 39 H 3.153200 4.699457 2.421601 0.000000 40 H 4.965834 6.151721 6.052841 4.946000 0.000000 41 H 4.517649 6.282760 4.776149 2.498694 4.292255 42 H 6.426132 7.182063 4.528077 5.370156 4.657643 43 H 6.812153 5.585706 6.678475 8.353710 9.331550 44 H 7.264221 8.341616 3.687566 4.674225 7.101851 45 H 7.982800 6.704606 7.482033 9.327627 11.167214 46 H 5.548239 4.970015 4.322370 6.013075 9.463977 47 H 9.720180 8.512450 8.828821 10.765095 13.267846 48 H 7.859522 7.240301 6.390780 8.078203 11.890503 41 42 43 44 45 41 H 0.000000 42 H 6.242792 0.000000 43 H 10.482670 7.598615 0.000000 44 H 5.797381 4.164301 9.321918 0.000000 45 H 11.664112 9.218038 2.256702 10.138707 0.000000 46 H 8.486261 7.899293 4.777081 7.358683 4.287967 47 H 13.213865 11.087508 4.699930 11.286684 2.453208 48 H 10.529103 10.039511 6.327506 8.888273 4.950433 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.478830 4.296271 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): 0.2747823 0.0627799 0.0596424 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8905444224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 1.22D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.98D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3497 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3157 599. Error on total polarization charges = 0.01834 SCF Done: E(RCAM-B3LYP) = -1795.20810799 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0029 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 0.11390231D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3497 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3157 599. 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 6 New state 4 was old state 13 New state 5 was old state 7 New state 6 was old state 2 New state 7 was old state 17 New state 8 was old state 21 New state 9 was old state 8 New state 10 was old state 5 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 7 was old state 6 New state 8 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 162 NMult 154 NNew 8 Iteration 9 Dimension 170 NMult 162 NNew 8 Iteration 10 Dimension 174 NMult 170 NNew 4 *********************************************************************** 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 2.2296 0.7460 -1.2482 7.0857 0.7696 2 -0.7259 -0.0268 -0.2112 0.5722 0.0684 3 1.1559 0.1342 0.0422 1.3559 0.1744 4 -0.2074 0.0132 -0.2627 0.1122 0.0148 5 -0.0008 0.0453 0.0211 0.0025 0.0003 6 0.0869 -0.0637 0.0764 0.0174 0.0024 7 -0.9322 -0.3256 0.4873 1.2125 0.1726 8 -0.9521 0.3293 -1.0449 2.1067 0.3068 9 -0.2828 0.0771 -0.6248 0.4763 0.0696 10 0.0592 0.0529 -0.4156 0.1791 0.0266 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3629 -0.1212 0.2034 0.1877 0.7683 2 0.1294 0.0047 0.0380 0.0182 0.0677 3 -0.2230 -0.0257 -0.0097 0.0505 0.1744 4 0.0413 -0.0029 0.0537 0.0046 0.0155 5 0.0002 -0.0092 -0.0044 0.0001 0.0003 6 -0.0170 0.0099 -0.0168 0.0007 0.0021 7 0.1991 0.0699 -0.1043 0.0554 0.1729 8 0.2088 -0.0734 0.2285 0.1012 0.3088 9 0.0621 -0.0159 0.1376 0.0230 0.0701 10 -0.0124 -0.0110 0.0932 0.0090 0.0268 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1523 -1.7246 -1.2940 2 -0.1358 0.2751 0.3445 3 0.3168 -1.3055 -0.9028 4 -0.0609 0.0951 -0.0056 5 -0.7613 -0.2043 0.0066 6 -0.2422 0.1255 0.3563 7 -0.0105 1.4838 0.9297 8 -0.4624 -2.5600 -0.4267 9 0.6529 -1.2990 -0.2673 10 -0.1418 -1.1365 -0.4209 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.8251 0.3306 0.6519 -0.7670 1.3423 -0.3804 2 1.4251 -0.0564 0.0835 0.0066 0.1144 -0.0969 3 -0.8775 0.1083 -0.6229 -0.2977 1.1045 0.4316 4 -0.6964 0.0823 -0.1412 -0.0617 -0.4760 -0.0513 5 -0.2393 -0.0307 0.0345 -0.0388 0.0285 0.1827 6 -0.1761 -0.0743 0.0265 0.0313 -0.1530 0.0176 7 2.2963 -0.1539 0.0584 0.5052 -1.1600 0.0065 8 1.8329 0.1087 0.2374 -0.5321 1.7203 -0.1870 9 1.2723 0.0097 0.1107 -0.1700 1.0174 -0.2669 10 1.3096 -0.2098 0.1327 -0.1327 0.7966 -0.1738 <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 -102.7028 186.9893 -79.0825 1.7347 89.93 2 27.7580 -34.1058 -6.3363 -4.2280 92.96 3 134.7095 -295.0464 56.3640 -34.6577 94.47 4 -9.4342 -2.8940 1.2825 -3.6819 113.79 5 4.0258 -0.5242 2.5747 2.0254 77.63 6 -6.3559 -2.7863 6.9995 -0.7142 93.13 7 58.3454 -74.6517 31.8879 5.1939 89.35 8 154.0607 -180.5075 6.6996 -6.5824 90.42 9 -37.6570 17.0908 99.4129 26.2822 83.75 10 -47.9716 -36.4134 5.3246 -26.3535 102.46 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) 1 240.1520 909.8553 -1142.1938 2.6045 2 -69.7059 5.2142 51.4410 -4.3502 3 -258.9658 123.8970 26.9112 -36.0526 4 -8.9321 -0.8897 -1.0369 -3.6195 5 -0.4131 6.5454 -0.0989 2.0111 6 14.8804 5.6538 -19.2581 0.4254 7 -6.9491 341.5941 -320.3929 4.7507 8 -311.3460 596.0907 -315.3180 -10.1911 9 130.6019 70.8392 -118.1148 27.7755 10 5.9409 42.5414 -123.7154 -25.0777 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8091 -0.0904 -0.2538 1.1534 0.7689 2 -0.0939 -0.0001 -0.0080 0.1021 0.0681 3 -0.2578 -0.0034 -0.0004 0.2616 0.1744 4 -0.0086 -0.0000 -0.0141 0.0227 0.0151 5 -0.0000 -0.0004 -0.0001 0.0005 0.0003 6 -0.0015 -0.0006 -0.0013 0.0034 0.0023 7 -0.1856 -0.0228 -0.0508 0.2592 0.1728 8 -0.1988 -0.0242 -0.2387 0.4617 0.3078 9 -0.0176 -0.0012 -0.0859 0.1047 0.0698 10 -0.0007 -0.0006 -0.0387 0.0401 0.0267 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4330 eV 279.68 nm f=0.7696 =0.000 113 -> 114 0.68594 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04519776 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 4.8789 eV 254.12 nm f=0.0684 =0.000 110 -> 114 0.46514 113 -> 115 -0.43237 113 -> 118 -0.18161 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2510 eV 236.12 nm f=0.1744 =0.000 106 -> 114 -0.11685 110 -> 114 0.29874 113 -> 115 0.47829 113 -> 118 -0.21350 113 -> 120 0.24267 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3869 eV 230.16 nm f=0.0148 =0.000 111 -> 115 -0.10579 111 -> 118 0.22295 111 -> 120 0.20017 111 -> 121 -0.10436 112 -> 116 0.51170 112 -> 117 0.17628 112 -> 118 -0.10045 113 -> 116 0.10753 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4471 eV 227.62 nm f=0.0003 =0.000 105 -> 114 0.13854 105 -> 115 -0.13170 108 -> 114 0.33612 108 -> 115 -0.30942 108 -> 118 0.11832 108 -> 120 -0.16762 109 -> 114 0.25249 109 -> 115 -0.23784 109 -> 120 -0.11954 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.6961 eV 217.67 nm f=0.0024 =0.000 113 -> 117 -0.20730 113 -> 118 -0.11640 113 -> 119 0.30544 113 -> 123 0.29325 113 -> 126 -0.29547 113 -> 127 -0.12985 113 -> 129 -0.10580 113 -> 131 -0.13637 113 -> 138 0.12597 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8118 eV 213.33 nm f=0.1726 =0.000 106 -> 115 0.15999 107 -> 114 0.42565 108 -> 114 0.13027 109 -> 114 -0.24425 110 -> 114 -0.17632 111 -> 114 -0.14306 112 -> 114 0.20901 113 -> 118 -0.16191 113 -> 120 0.12852 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9449 eV 208.56 nm f=0.3068 =0.000 107 -> 114 0.16795 108 -> 115 -0.15826 109 -> 114 -0.23344 110 -> 114 0.28942 112 -> 115 -0.10913 113 -> 115 0.12921 113 -> 116 0.14674 113 -> 117 -0.12571 113 -> 118 0.31069 113 -> 120 -0.19495 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9661 eV 207.82 nm f=0.0696 =0.000 105 -> 114 0.12040 108 -> 114 0.36371 108 -> 115 0.23142 109 -> 114 0.17590 109 -> 115 0.19817 110 -> 114 0.15168 112 -> 114 0.11941 113 -> 118 0.16308 113 -> 120 -0.12084 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.0682 eV 204.32 nm f=0.0266 =0.000 110 -> 114 0.10155 111 -> 116 0.20349 112 -> 118 -0.17875 112 -> 120 -0.13577 113 -> 116 -0.19074 113 -> 117 0.39383 113 -> 120 -0.12916 113 -> 126 -0.12936 113 -> 131 -0.12841 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.96754 -24.78859 -24.78182 -19.20414 -14.49410 Alpha occ. eigenvalues -- -14.43298 -14.39827 -14.39823 -14.39601 -10.35762 Alpha occ. eigenvalues -- -10.35386 -10.34171 -10.32978 -10.32760 -10.31110 Alpha occ. eigenvalues -- -10.30870 -10.30077 -10.30037 -10.29971 -10.28899 Alpha occ. eigenvalues -- -10.28579 -10.28066 -10.27741 -10.27730 -10.27620 Alpha occ. eigenvalues -- -10.27330 -10.27201 -10.26955 -10.26622 -10.26442 Alpha occ. eigenvalues -- -10.23867 -8.05605 -6.01973 -6.01594 -6.01322 Alpha occ. eigenvalues -- -1.33476 -1.33022 -1.19183 -1.13033 -1.07013 Alpha occ. eigenvalues -- -1.01020 -1.00736 -0.97708 -0.97371 -0.94873 Alpha occ. eigenvalues -- -0.91902 -0.89852 -0.89136 -0.86563 -0.85881 Alpha occ. eigenvalues -- -0.85634 -0.83729 -0.81859 -0.76211 -0.74466 Alpha occ. eigenvalues -- -0.72988 -0.72690 -0.72629 -0.71406 -0.69369 Alpha occ. eigenvalues -- -0.68824 -0.67236 -0.65782 -0.64449 -0.63303 Alpha occ. eigenvalues -- -0.62728 -0.62107 -0.60938 -0.59988 -0.58326 Alpha occ. eigenvalues -- -0.58117 -0.57461 -0.56358 -0.55947 -0.55725 Alpha occ. eigenvalues -- -0.54675 -0.54001 -0.53199 -0.53060 -0.52077 Alpha occ. eigenvalues -- -0.51942 -0.51624 -0.51234 -0.50805 -0.50418 Alpha occ. eigenvalues -- -0.49334 -0.48301 -0.47935 -0.47505 -0.46833 Alpha occ. eigenvalues -- -0.45826 -0.45392 -0.44992 -0.44471 -0.44159 Alpha occ. eigenvalues -- -0.44123 -0.43858 -0.43317 -0.42905 -0.42194 Alpha occ. eigenvalues -- -0.41206 -0.40296 -0.37905 -0.37245 -0.36644 Alpha occ. eigenvalues -- -0.36356 -0.35202 -0.34799 -0.34413 -0.33607 Alpha occ. eigenvalues -- -0.33249 -0.31831 -0.28982 Alpha virt. eigenvalues -- -0.03586 -0.00104 0.00766 0.01066 0.01542 Alpha virt. eigenvalues -- 0.01605 0.02179 0.02202 0.02345 0.02814 Alpha virt. eigenvalues -- 0.02875 0.03216 0.03568 0.04248 0.04426 Alpha virt. eigenvalues -- 0.04698 0.04746 0.05207 0.05630 0.06022 Alpha virt. eigenvalues -- 0.06351 0.06549 0.06758 0.06845 0.06920 Alpha virt. eigenvalues -- 0.07235 0.07503 0.07898 0.08180 0.08378 Alpha virt. eigenvalues -- 0.08781 0.09021 0.09270 0.09805 0.10016 Alpha virt. eigenvalues -- 0.10368 0.10730 0.11065 0.11144 0.11550 Alpha virt. eigenvalues -- 0.11589 0.12083 0.12388 0.12531 0.12690 Alpha virt. eigenvalues -- 0.12923 0.13266 0.13527 0.13739 0.13821 Alpha virt. eigenvalues -- 0.13918 0.14046 0.14267 0.14398 0.14625 Alpha virt. eigenvalues -- 0.14727 0.15051 0.15255 0.15391 0.15598 Alpha virt. eigenvalues -- 0.15764 0.15963 0.16326 0.16391 0.16495 Alpha virt. eigenvalues -- 0.16674 0.17173 0.17229 0.17500 0.17716 Alpha virt. eigenvalues -- 0.17776 0.17995 0.18245 0.18604 0.18800 Alpha virt. eigenvalues -- 0.18896 0.19082 0.19443 0.19590 0.19837 Alpha virt. eigenvalues -- 0.19998 0.20398 0.20758 0.20969 0.21082 Alpha virt. eigenvalues -- 0.21419 0.21543 0.21722 0.21849 0.22011 Alpha virt. eigenvalues -- 0.22364 0.22494 0.22680 0.22794 0.23274 Alpha virt. eigenvalues -- 0.23563 0.23755 0.23998 0.24203 0.24805 Alpha virt. eigenvalues -- 0.24981 0.25258 0.25472 0.25738 0.25837 Alpha virt. eigenvalues -- 0.25973 0.26235 0.26549 0.26827 0.26935 Alpha virt. eigenvalues -- 0.27031 0.27174 0.27337 0.27772 0.27893 Alpha virt. eigenvalues -- 0.28199 0.28516 0.28570 0.29098 0.29133 Alpha virt. eigenvalues -- 0.29315 0.29706 0.29781 0.29901 0.30207 Alpha virt. eigenvalues -- 0.30296 0.30772 0.30847 0.31172 0.31229 Alpha virt. eigenvalues -- 0.31476 0.31581 0.31697 0.32079 0.32190 Alpha virt. eigenvalues -- 0.32628 0.32822 0.33100 0.33446 0.33710 Alpha virt. eigenvalues -- 0.33821 0.34021 0.34312 0.34428 0.34863 Alpha virt. eigenvalues -- 0.35062 0.35429 0.35687 0.35941 0.36149 Alpha virt. eigenvalues -- 0.36769 0.36947 0.37211 0.37347 0.37849 Alpha virt. eigenvalues -- 0.38128 0.38387 0.38509 0.38720 0.39214 Alpha virt. eigenvalues -- 0.39533 0.39815 0.40070 0.40554 0.40789 Alpha virt. eigenvalues -- 0.41072 0.41209 0.41546 0.41848 0.42387 Alpha virt. eigenvalues -- 0.42562 0.42733 0.43291 0.43512 0.43842 Alpha virt. eigenvalues -- 0.44225 0.44400 0.44504 0.44892 0.45538 Alpha virt. eigenvalues -- 0.45687 0.46054 0.46256 0.46643 0.46698 Alpha virt. eigenvalues -- 0.47197 0.47478 0.47929 0.48084 0.48585 Alpha virt. eigenvalues -- 0.48950 0.49279 0.49805 0.49969 0.50252 Alpha virt. eigenvalues -- 0.50517 0.50775 0.51173 0.51521 0.51749 Alpha virt. eigenvalues -- 0.51994 0.52153 0.52872 0.53071 0.53365 Alpha virt. eigenvalues -- 0.54209 0.54307 0.54752 0.54868 0.55287 Alpha virt. eigenvalues -- 0.55549 0.56397 0.56643 0.56997 0.57113 Alpha virt. eigenvalues -- 0.57772 0.58241 0.58375 0.58676 0.59159 Alpha virt. eigenvalues -- 0.59653 0.60009 0.60466 0.60737 0.60899 Alpha virt. eigenvalues -- 0.61342 0.61500 0.61676 0.62474 0.62805 Alpha virt. eigenvalues -- 0.63173 0.63299 0.63664 0.63798 0.64120 Alpha virt. eigenvalues -- 0.64354 0.64879 0.65332 0.65905 0.66009 Alpha virt. eigenvalues -- 0.66271 0.66468 0.66984 0.67352 0.67837 Alpha virt. eigenvalues -- 0.68142 0.68238 0.68616 0.68867 0.69242 Alpha virt. eigenvalues -- 0.70034 0.70253 0.70389 0.70736 0.71041 Alpha virt. eigenvalues -- 0.71326 0.71917 0.72196 0.72558 0.72888 Alpha virt. eigenvalues -- 0.73188 0.73368 0.73690 0.74112 0.74320 Alpha virt. eigenvalues -- 0.74515 0.74968 0.75335 0.75755 0.76010 Alpha virt. eigenvalues -- 0.76168 0.76610 0.77001 0.77424 0.78070 Alpha virt. eigenvalues -- 0.78189 0.78431 0.78858 0.78957 0.79399 Alpha virt. eigenvalues -- 0.79759 0.79872 0.80371 0.80440 0.80920 Alpha virt. eigenvalues -- 0.81140 0.81346 0.81735 0.82034 0.82126 Alpha virt. eigenvalues -- 0.82530 0.82738 0.83212 0.83392 0.83783 Alpha virt. eigenvalues -- 0.83832 0.84582 0.85004 0.85241 0.85465 Alpha virt. eigenvalues -- 0.85981 0.86199 0.86540 0.86781 0.87543 Alpha virt. eigenvalues -- 0.87846 0.87973 0.88578 0.89020 0.89253 Alpha virt. eigenvalues -- 0.89287 0.90140 0.90188 0.90610 0.91395 Alpha virt. eigenvalues -- 0.91587 0.91806 0.92339 0.92611 0.92952 Alpha virt. eigenvalues -- 0.93321 0.93820 0.94013 0.94432 0.94484 Alpha virt. eigenvalues -- 0.94652 0.95292 0.95495 0.95799 0.96132 Alpha virt. eigenvalues -- 0.96597 0.96757 0.97234 0.97375 0.97618 Alpha virt. eigenvalues -- 0.97925 0.98153 0.98678 0.98784 0.99178 Alpha virt. eigenvalues -- 0.99323 1.00320 1.00687 1.00866 1.00946 Alpha virt. eigenvalues -- 1.01246 1.01936 1.02236 1.02422 1.02867 Alpha virt. eigenvalues -- 1.03221 1.03450 1.03799 1.04305 1.05172 Alpha virt. eigenvalues -- 1.05384 1.05886 1.06411 1.06462 1.06744 Alpha virt. eigenvalues -- 1.07122 1.07607 1.08319 1.08369 1.08784 Alpha virt. eigenvalues -- 1.09796 1.10117 1.10524 1.11230 1.11547 Alpha virt. eigenvalues -- 1.12053 1.12525 1.12919 1.13255 1.13819 Alpha virt. eigenvalues -- 1.14021 1.14934 1.15546 1.15631 1.16174 Alpha virt. eigenvalues -- 1.16608 1.17144 1.17747 1.18351 1.18539 Alpha virt. eigenvalues -- 1.18950 1.19265 1.20498 1.20758 1.21150 Alpha virt. eigenvalues -- 1.21788 1.22657 1.22872 1.23265 1.24446 Alpha virt. eigenvalues -- 1.24510 1.24740 1.25209 1.26049 1.26153 Alpha virt. eigenvalues -- 1.26511 1.26658 1.27291 1.28160 1.28431 Alpha virt. eigenvalues -- 1.28488 1.29373 1.29867 1.30312 1.31567 Alpha virt. eigenvalues -- 1.31981 1.32990 1.33407 1.33856 1.34027 Alpha virt. eigenvalues -- 1.34124 1.34634 1.34827 1.35147 1.35998 Alpha virt. eigenvalues -- 1.36874 1.37403 1.38003 1.38960 1.39525 Alpha virt. eigenvalues -- 1.39998 1.40240 1.40968 1.41131 1.42090 Alpha virt. eigenvalues -- 1.42332 1.43252 1.43570 1.44194 1.45155 Alpha virt. eigenvalues -- 1.45485 1.46362 1.47234 1.47832 1.48321 Alpha virt. eigenvalues -- 1.48765 1.48939 1.49725 1.49832 1.50159 Alpha virt. eigenvalues -- 1.50540 1.51221 1.51567 1.52118 1.52334 Alpha virt. eigenvalues -- 1.53231 1.53656 1.53801 1.54779 1.55708 Alpha virt. eigenvalues -- 1.56825 1.57512 1.58182 1.58820 1.59220 Alpha virt. eigenvalues -- 1.59868 1.60394 1.61250 1.61331 1.61642 Alpha virt. eigenvalues -- 1.62617 1.63376 1.64015 1.64452 1.66163 Alpha virt. eigenvalues -- 1.66363 1.66664 1.67765 1.67870 1.68615 Alpha virt. eigenvalues -- 1.70230 1.70602 1.71951 1.72280 1.72970 Alpha virt. eigenvalues -- 1.73285 1.74331 1.75536 1.76295 1.76948 Alpha virt. eigenvalues -- 1.78257 1.79582 1.79964 1.80437 1.80822 Alpha virt. eigenvalues -- 1.81683 1.83139 1.83447 1.84030 1.84654 Alpha virt. eigenvalues -- 1.85129 1.85891 1.86664 1.86819 1.87865 Alpha virt. eigenvalues -- 1.89645 1.90894 1.90929 1.92243 1.92911 Alpha virt. eigenvalues -- 1.94227 1.95162 1.95644 1.96756 1.97637 Alpha virt. eigenvalues -- 1.98153 1.98578 1.99277 2.00075 2.01268 Alpha virt. eigenvalues -- 2.01800 2.02342 2.03833 2.04318 2.04608 Alpha virt. eigenvalues -- 2.05340 2.07179 2.07765 2.07918 2.08883 Alpha virt. eigenvalues -- 2.09840 2.10583 2.11273 2.11398 2.13513 Alpha virt. eigenvalues -- 2.14044 2.15225 2.15413 2.15801 2.17300 Alpha virt. eigenvalues -- 2.18007 2.18656 2.20056 2.21040 2.22259 Alpha virt. eigenvalues -- 2.23340 2.23801 2.24903 2.25625 2.26853 Alpha virt. eigenvalues -- 2.29260 2.30426 2.31246 2.32164 2.32991 Alpha virt. eigenvalues -- 2.34163 2.35103 2.36265 2.36821 2.37538 Alpha virt. eigenvalues -- 2.39146 2.40315 2.41251 2.42315 2.42798 Alpha virt. eigenvalues -- 2.44370 2.45414 2.46127 2.47408 2.48737 Alpha virt. eigenvalues -- 2.49468 2.50730 2.52954 2.53459 2.53972 Alpha virt. eigenvalues -- 2.54924 2.55636 2.56361 2.56971 2.58945 Alpha virt. eigenvalues -- 2.59473 2.60494 2.62354 2.63214 2.63277 Alpha virt. eigenvalues -- 2.64338 2.65445 2.65969 2.68340 2.69436 Alpha virt. eigenvalues -- 2.70577 2.71271 2.72079 2.73437 2.74153 Alpha virt. eigenvalues -- 2.76502 2.78370 2.79828 2.81767 2.83108 Alpha virt. eigenvalues -- 2.84533 2.84805 2.86582 2.87336 2.88792 Alpha virt. eigenvalues -- 2.90538 2.91428 2.93171 2.93924 2.94372 Alpha virt. eigenvalues -- 2.95508 2.95842 2.96614 2.96843 2.97213 Alpha virt. eigenvalues -- 2.97533 3.00055 3.00480 3.00855 3.01032 Alpha virt. eigenvalues -- 3.02420 3.02905 3.03513 3.04956 3.06179 Alpha virt. eigenvalues -- 3.06765 3.08804 3.09197 3.09820 3.11132 Alpha virt. eigenvalues -- 3.13189 3.14011 3.15758 3.16238 3.16483 Alpha virt. eigenvalues -- 3.18933 3.19197 3.20362 3.20596 3.21380 Alpha virt. eigenvalues -- 3.21695 3.22423 3.23222 3.24576 3.24938 Alpha virt. eigenvalues -- 3.25626 3.26124 3.27910 3.29316 3.30111 Alpha virt. eigenvalues -- 3.30209 3.30522 3.31536 3.33191 3.33875 Alpha virt. eigenvalues -- 3.34654 3.35908 3.37049 3.37868 3.38600 Alpha virt. eigenvalues -- 3.39151 3.40042 3.40239 3.41386 3.41525 Alpha virt. eigenvalues -- 3.42530 3.42984 3.44265 3.44590 3.45338 Alpha virt. eigenvalues -- 3.46178 3.46583 3.46824 3.47337 3.48282 Alpha virt. eigenvalues -- 3.48550 3.49434 3.49692 3.50508 3.50990 Alpha virt. eigenvalues -- 3.51686 3.52178 3.52413 3.52883 3.53146 Alpha virt. eigenvalues -- 3.54112 3.54823 3.55410 3.55635 3.56227 Alpha virt. eigenvalues -- 3.56660 3.56935 3.57090 3.58358 3.58897 Alpha virt. eigenvalues -- 3.60015 3.61298 3.62386 3.62693 3.63298 Alpha virt. eigenvalues -- 3.63995 3.64736 3.65558 3.66501 3.66676 Alpha virt. eigenvalues -- 3.67092 3.67500 3.67838 3.68089 3.68958 Alpha virt. eigenvalues -- 3.69495 3.70405 3.70825 3.71110 3.72222 Alpha virt. eigenvalues -- 3.72591 3.73201 3.73689 3.73830 3.74149 Alpha virt. eigenvalues -- 3.74591 3.75569 3.75927 3.76428 3.77150 Alpha virt. eigenvalues -- 3.77740 3.78361 3.78956 3.79599 3.80649 Alpha virt. eigenvalues -- 3.81676 3.81881 3.82049 3.83598 3.84056 Alpha virt. eigenvalues -- 3.84426 3.85457 3.85785 3.86465 3.87591 Alpha virt. eigenvalues -- 3.89504 3.90234 3.90836 3.91063 3.91708 Alpha virt. eigenvalues -- 3.92106 3.93160 3.93666 3.95183 3.95386 Alpha virt. eigenvalues -- 3.96796 3.97183 3.98036 3.98748 3.99286 Alpha virt. eigenvalues -- 4.01163 4.02440 4.03869 4.04799 4.05238 Alpha virt. eigenvalues -- 4.05919 4.07039 4.07849 4.08437 4.10617 Alpha virt. eigenvalues -- 4.11368 4.12507 4.13140 4.14134 4.14270 Alpha virt. eigenvalues -- 4.14607 4.15851 4.16545 4.17690 4.19663 Alpha virt. eigenvalues -- 4.20452 4.21261 4.22791 4.23520 4.24292 Alpha virt. eigenvalues -- 4.25572 4.26527 4.28309 4.29141 4.31119 Alpha virt. eigenvalues -- 4.32140 4.33561 4.34044 4.37059 4.39135 Alpha virt. eigenvalues -- 4.46016 4.46734 4.48099 4.51288 4.59313 Alpha virt. eigenvalues -- 4.59607 4.60825 4.63199 4.64367 4.64953 Alpha virt. eigenvalues -- 4.71567 4.75561 4.76635 4.83723 4.87347 Alpha virt. eigenvalues -- 4.88739 4.88926 4.90472 4.91671 4.94051 Alpha virt. eigenvalues -- 4.94669 5.02556 5.08179 5.09981 5.10623 Alpha virt. eigenvalues -- 5.11570 5.13846 5.14987 5.15461 5.17739 Alpha virt. eigenvalues -- 5.19370 5.21063 5.21533 5.26338 5.26454 Alpha virt. eigenvalues -- 5.30515 5.33459 5.34896 5.35689 5.37852 Alpha virt. eigenvalues -- 5.40134 5.42461 5.47503 5.48666 5.53954 Alpha virt. eigenvalues -- 5.61752 5.62139 5.65289 5.73480 5.74338 Alpha virt. eigenvalues -- 5.83391 5.87260 6.00853 6.03606 6.41336 Alpha virt. eigenvalues -- 6.51600 6.56661 6.69021 6.82295 6.92931 Alpha virt. eigenvalues -- 7.07687 7.17346 7.27273 7.34244 7.57183 Alpha virt. eigenvalues -- 8.24577 8.33421 8.35088 8.35603 8.36892 Alpha virt. eigenvalues -- 8.38329 8.40229 8.41113 8.43060 8.46416 Alpha virt. eigenvalues -- 8.47569 8.50676 8.50890 8.51234 8.51764 Alpha virt. eigenvalues -- 8.56139 8.57047 8.58186 8.59392 8.59692 Alpha virt. eigenvalues -- 8.60961 8.61504 8.61784 8.62865 8.64374 Alpha virt. eigenvalues -- 8.64487 8.64893 8.67094 8.67209 8.68653 Alpha virt. eigenvalues -- 8.70383 8.74092 8.75058 8.78069 8.79454 Alpha virt. eigenvalues -- 8.79851 8.81179 8.83405 8.83560 8.85042 Alpha virt. eigenvalues -- 8.85200 8.86533 8.87180 8.87731 8.88592 Alpha virt. eigenvalues -- 8.91074 8.92146 8.96647 8.97760 9.01568 Alpha virt. eigenvalues -- 9.03115 9.05995 9.14667 9.24249 9.25271 Alpha virt. eigenvalues -- 9.27363 9.33281 9.34094 9.58998 9.63874 Alpha virt. eigenvalues -- 9.83381 9.85862 17.42890 17.84839 17.93564 Alpha virt. eigenvalues -- 23.77599 23.79535 23.93515 24.00294 24.05177 Alpha virt. eigenvalues -- 24.08306 24.08935 24.09816 24.11383 24.13133 Alpha virt. eigenvalues -- 24.14231 24.14845 24.16786 24.18274 24.22281 Alpha virt. eigenvalues -- 24.23701 24.24804 24.26318 24.28138 24.32144 Alpha virt. eigenvalues -- 24.32406 24.36479 35.66399 35.68772 35.79274 Alpha virt. eigenvalues -- 35.83524 35.94116 50.21874 66.89116 66.94605 Alpha virt. eigenvalues -- 189.40113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.493849 -0.005428 0.000021 -0.004758 -0.055181 -0.154531 2 F -0.005428 9.277638 -0.001285 -0.003084 -0.010686 0.000302 3 F 0.000021 -0.001285 9.374044 0.000020 0.000039 -0.000001 4 O -0.004758 -0.003084 0.000020 8.388486 -0.029948 -0.004161 5 N -0.055181 -0.010686 0.000039 -0.029948 6.699716 0.006786 6 N -0.154531 0.000302 -0.000001 -0.004161 0.006786 7.130551 7 N -0.015553 0.001553 -0.000011 0.024131 0.145095 0.000886 8 N -0.000768 0.001302 0.000111 -0.002918 0.040391 -0.000112 9 N 0.000055 0.000000 0.000000 -0.000000 -0.000000 0.000017 10 C -0.515834 -0.109867 -0.000216 0.408591 -0.035365 -0.121572 11 C 0.386973 -0.090909 0.000413 -0.177472 -0.114940 -0.262288 12 C 0.778225 0.072047 0.001936 -0.055133 -0.758413 0.084401 13 C -0.196300 -0.054349 0.005093 -0.077849 0.138706 0.011548 14 C -0.021601 0.014368 -0.000625 0.084839 -0.014481 0.000857 15 C -1.408112 0.021948 0.000031 0.024486 -0.055473 0.245430 16 C -0.113506 0.225089 -0.022649 0.032022 0.168166 0.014418 17 C -0.066403 -0.003058 -0.071316 -0.165923 0.217106 0.016699 18 C 2.237504 0.003738 -0.000002 -0.069695 -0.033277 0.061719 19 C -0.018829 -0.026790 -0.144554 0.021000 0.034161 0.001337 20 C 0.007157 -0.003316 -0.122581 0.044578 -0.040565 0.001806 21 C 0.006224 -0.018097 -0.001242 -0.020346 0.343811 0.009423 22 C -2.513076 -0.004755 -0.000001 0.013926 0.016652 0.156336 23 C -0.011744 0.045587 0.346214 0.009503 0.053363 0.000149 24 C 0.324739 0.000160 -0.000000 -0.016664 0.000837 -0.199792 25 C -0.001093 -0.002982 -0.000033 0.025519 -0.150191 -0.000059 26 C -0.264011 0.000004 -0.000000 -0.002674 -0.000136 0.030215 27 C 0.197065 0.000010 -0.000000 0.002581 0.002547 0.089387 28 C 0.025426 0.000001 0.000000 -0.000519 0.000013 -0.004652 29 C -0.033822 -0.000005 -0.000000 0.006748 0.000862 0.043777 30 C -0.048466 0.000000 -0.000000 0.000463 0.000310 0.024583 31 C -0.013345 -0.000000 -0.000000 0.000102 0.000031 0.001646 32 H -0.176597 0.026419 -0.000072 -0.009394 -0.021071 0.013356 33 H -0.057178 0.003155 0.000007 0.021186 0.032767 -0.032989 34 H -0.080956 -0.035210 -0.000297 0.012024 0.087799 0.009213 35 H 0.003114 -0.000449 0.000053 -0.021298 -0.000526 -0.015050 36 H -0.008414 0.001139 -0.000783 0.008034 0.008838 0.004751 37 H 0.007195 -0.000820 -0.000007 0.003816 -0.001639 0.006792 38 H 0.002604 -0.000019 0.000102 0.111238 -0.007700 -0.001894 39 H -0.003077 -0.001093 -0.004832 0.018925 -0.002192 0.003727 40 H 0.001682 -0.016128 -0.011874 0.000107 -0.002520 -0.000051 41 H 0.000213 0.000692 -0.010632 -0.000020 -0.001978 -0.000041 42 H 0.000820 0.008180 0.000011 -0.000786 -0.047011 0.000285 43 H -0.224744 -0.000116 -0.000000 -0.000289 -0.000319 0.008919 44 H -0.000075 -0.000070 -0.000030 0.001642 0.031040 -0.000111 45 H 0.019832 0.000003 -0.000000 0.000189 -0.000032 0.004719 46 H -0.009474 -0.000007 -0.000000 0.004813 -0.000769 0.009410 47 H -0.000328 -0.000000 0.000000 -0.000008 0.000001 -0.000239 48 H 0.001569 0.000000 0.000000 -0.000108 0.000002 -0.000455 7 8 9 10 11 12 1 S -0.015553 -0.000768 0.000055 -0.515834 0.386973 0.778225 2 F 0.001553 0.001302 0.000000 -0.109867 -0.090909 0.072047 3 F -0.000011 0.000111 0.000000 -0.000216 0.000413 0.001936 4 O 0.024131 -0.002918 -0.000000 0.408591 -0.177472 -0.055133 5 N 0.145095 0.040391 -0.000000 -0.035365 -0.114940 -0.758413 6 N 0.000886 -0.000112 0.000017 -0.121572 -0.262288 0.084401 7 N 7.182081 -0.012872 -0.000000 -0.112528 -0.119522 -0.409571 8 N -0.012872 6.960001 0.000000 -0.002358 0.003570 0.035940 9 N -0.000000 0.000000 6.927538 -0.000008 0.000018 -0.000000 10 C -0.112528 -0.002358 -0.000008 13.925848 -1.437913 -3.234426 11 C -0.119522 0.003570 0.000018 -1.437913 8.462063 0.656644 12 C -0.409571 0.035940 -0.000000 -3.234426 0.656644 14.609133 13 C 0.152822 -0.016193 -0.000001 2.364276 -1.477971 -2.281577 14 C -0.021756 0.000365 0.000000 0.126865 -0.363012 -0.013997 15 C -0.019044 0.003006 0.000012 -1.751427 0.840401 0.347464 16 C 0.102059 0.007436 -0.000000 -0.490519 -0.657211 -0.836897 17 C 0.173227 0.006931 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0.006395 34 H -0.002017 -0.007437 0.001464 -0.003679 0.000495 -0.035350 35 H -0.010954 0.008975 -0.003820 0.000121 0.000437 -0.000017 36 H -0.012884 0.001045 -0.002963 -0.001066 -0.001444 -0.000023 37 H 0.580459 -0.000640 0.000229 0.000098 -0.000179 -0.000022 38 H -0.000640 0.434092 -0.023707 -0.000396 0.000045 0.000949 39 H 0.000229 -0.023707 0.680374 0.002572 0.000085 -0.000104 40 H 0.000098 -0.000396 0.002572 0.659727 0.001527 0.000200 41 H -0.000179 0.000045 0.000085 0.001527 0.631413 -0.000056 42 H -0.000022 0.000949 -0.000104 0.000200 -0.000056 0.601549 43 H -0.001336 -0.000294 0.000055 -0.000004 0.000002 -0.000117 44 H 0.000019 -0.004891 -0.000371 -0.000013 0.000082 0.001227 45 H 0.000640 0.000122 -0.000007 -0.000000 -0.000000 0.000013 46 H 0.000974 -0.005980 0.000859 0.000002 -0.000021 -0.000020 47 H -0.000024 -0.000013 0.000000 -0.000000 0.000000 -0.000001 48 H 0.000005 0.000263 -0.000039 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.224744 -0.000075 0.019832 -0.009474 -0.000328 0.001569 2 F -0.000116 -0.000070 0.000003 -0.000007 -0.000000 0.000000 3 F -0.000000 -0.000030 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000289 0.001642 0.000189 0.004813 -0.000008 -0.000108 5 N -0.000319 0.031040 -0.000032 -0.000769 0.000001 0.000002 6 N 0.008919 -0.000111 0.004719 0.009410 -0.000239 -0.000455 7 N 0.000049 -0.054971 0.000039 -0.001697 -0.000004 0.000009 8 N -0.000008 -0.026123 -0.000000 -0.000052 -0.000000 0.000001 9 N -0.000027 -0.000000 0.000092 -0.000254 -0.000029 0.000467 10 C 0.018527 0.010709 -0.007150 0.032552 0.000320 -0.002382 11 C -0.007166 0.000809 -0.002112 -0.007186 0.000194 0.000567 12 C -0.018904 -0.011072 0.006238 -0.014541 -0.000258 0.001054 13 C 0.007436 0.002555 -0.001101 0.008952 0.000040 -0.000426 14 C -0.007591 0.000390 0.000285 -0.000840 0.000021 0.000356 15 C -0.006367 0.000483 -0.005390 -0.044032 0.001813 0.005815 16 C 0.002190 0.001692 -0.000024 -0.000623 0.000002 0.000004 17 C 0.000684 0.002605 -0.000215 -0.000820 0.000002 -0.000065 18 C -0.192634 -0.000521 0.020161 -0.015594 -0.002626 -0.001448 19 C -0.000004 0.001653 0.000026 -0.000234 -0.000000 0.000007 20 C 0.000011 -0.000766 -0.000013 -0.000898 0.000000 0.000018 21 C -0.000676 -0.026058 0.000111 -0.000432 -0.000004 0.000012 22 C 0.587344 0.000006 -0.030762 0.017210 0.008072 -0.001670 23 C 0.000053 -0.000678 -0.000003 -0.000082 0.000000 -0.000002 24 C -0.066831 0.000070 -0.050874 -0.149451 0.031772 0.041094 25 C 0.000083 0.425680 0.000007 0.000150 0.000000 -0.000015 26 C 0.092347 -0.000042 0.391960 0.001331 -0.016932 -0.003808 27 C -0.017515 -0.000118 0.005234 0.400622 -0.007511 -0.023702 28 C -0.031141 0.000010 0.024185 -0.023791 0.377608 0.021680 29 C 0.014819 0.000054 -0.018155 0.129444 0.011421 0.369951 30 C 0.014030 0.000007 -0.009592 0.015314 -0.006488 -0.006947 31 C 0.002700 0.000001 0.010206 0.023109 -0.075341 -0.081462 32 H 0.009269 -0.000015 -0.000349 -0.000764 0.000005 -0.000009 33 H -0.004708 -0.003055 -0.000380 -0.002647 0.000007 -0.000031 34 H 0.005351 0.002673 -0.000754 0.000264 0.000028 -0.000012 35 H -0.000066 -0.000035 -0.000026 -0.004316 0.000004 0.000191 36 H -0.000085 0.000000 -0.000034 -0.000083 0.000001 -0.000012 37 H -0.001336 0.000019 0.000640 0.000974 -0.000024 0.000005 38 H -0.000294 -0.004891 0.000122 -0.005980 -0.000013 0.000263 39 H 0.000055 -0.000371 -0.000007 0.000859 0.000000 -0.000039 40 H -0.000004 -0.000013 -0.000000 0.000002 -0.000000 0.000000 41 H 0.000002 0.000082 -0.000000 -0.000021 0.000000 0.000001 42 H -0.000117 0.001227 0.000013 -0.000020 -0.000001 0.000000 43 H 0.834550 0.000004 -0.041098 0.000453 0.002027 -0.000447 44 H 0.000004 0.623217 -0.000000 0.000065 0.000000 -0.000002 45 H -0.041098 -0.000000 0.684320 -0.002087 -0.010871 0.001864 46 H 0.000453 0.000065 -0.002087 0.681855 0.001557 -0.014044 47 H 0.002027 0.000000 -0.010871 0.001557 0.612564 -0.000666 48 H -0.000447 -0.000002 0.001864 -0.014044 -0.000666 0.608474 Mulliken charges: 1 1 S -0.471063 2 F -0.314813 3 F -0.335048 4 O -0.605922 5 N 0.355375 6 N -0.195446 7 N -0.432922 8 N -0.421179 9 N -0.274199 10 C 0.185880 11 C 0.023995 12 C -0.277670 13 C 0.179011 14 C -0.339953 15 C 0.888695 16 C 0.249697 17 C 0.014346 18 C -0.073601 19 C 0.004314 20 C -0.200673 21 C 0.335102 22 C 0.478361 23 C -0.219796 24 C 0.743846 25 C 0.234123 26 C -0.156628 27 C -0.057595 28 C -0.318510 29 C -0.434144 30 C 0.727606 31 C -0.652491 32 H 0.055796 33 H 0.161844 34 H 0.096477 35 H 0.064555 36 H 0.044085 37 H 0.069409 38 H 0.472207 39 H 0.050913 40 H 0.069921 41 H 0.065336 42 H 0.026024 43 H 0.021586 44 H 0.022326 45 H 0.010785 46 H -0.028197 47 H 0.073886 48 H 0.084347 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.471063 2 F -0.314813 3 F -0.335048 4 O -0.133715 5 N 0.355375 6 N -0.195446 7 N -0.432922 8 N -0.421179 9 N -0.274199 10 C 0.185880 11 C 0.079791 12 C -0.019348 13 C 0.179011 14 C -0.161903 15 C 0.888695 16 C 0.249697 17 C 0.065260 18 C -0.073601 19 C 0.074235 20 C -0.135337 21 C 0.361126 22 C 0.499947 23 C -0.219796 24 C 0.743846 25 C 0.256448 26 C -0.145843 27 C -0.085792 28 C -0.244623 29 C -0.349797 30 C 0.727606 31 C -0.652491 Electronic spatial extent (au): = 17392.5818 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0758 Y= -3.5244 Z= 5.3495 Tot= 8.1732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -262.2826 YY= -195.9455 ZZ= -171.0977 XY= -6.0390 XZ= 26.3979 YZ= -6.4606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5074 YY= 13.8298 ZZ= 38.6776 XY= -6.0390 XZ= 26.3979 YZ= -6.4606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -608.1876 YYY= 2.7258 ZZZ= -35.4093 XYY= 15.1917 XXY= -149.2708 XXZ= 235.3488 XZZ= -29.4169 YZZ= 14.8336 YYZ= -36.7704 XYZ= 26.4127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26789.3599 YYYY= -3152.1162 ZZZZ= -1994.1299 XXXY= -833.4466 XXXZ= 1657.7325 YYYX= 373.2098 YYYZ= 36.0828 ZZZX= 46.2109 ZZZY= 154.3139 XXYY= -4051.2880 XXZZ= -3514.8973 YYZZ= -843.5992 XXYZ= 84.7939 YYXZ= 68.3194 ZZXY= -57.1861 N-N= 3.094890544422D+03 E-N=-1.039804561830D+04 KE= 1.790016640804D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\02-Jul-2023\0\\# CAM-B3LYP/6-311++G(2d,3p) TD=(N States=10) nosymm scrf=(cpcm, solvent=chloroform)\\Ravuconazole_Confor mer3D_COMPOUND_CID_467825_CAM_opt_chloroform_UV\\0,1\S,0,0.745725,-1.7 47579,2.565378\F,0,-3.543634,-1.083893,1.745968\F,0,-7.012614,-1.09113 9,-1.391303\O,0,-0.864288,0.254718,-1.280766\N,0,-2.110973,2.040346,0. 695738\N,0,1.54017,-1.029816,0.243118\N,0,-1.821007,2.732405,-0.430526 \N,0,-3.465232,3.756978,0.712652\N,0,8.626047,0.9977,-1.644955\C,0,-1. 552812,-0.223585,-0.149428\C,0,-0.891593,-1.576186,0.257685\C,0,-1.413 351,0.803075,0.997768\C,0,-3.033235,-0.458703,-0.47948\C,0,-0.806314,- 2.534863,-0.933849\C,0,0.47361,-1.402468,0.874156\C,0,-3.958366,-0.875 394,0.473006\C,0,-3.519552,-0.267148,-1.771557\C,0,2.645608,-0.986482, 1.068469\C,0,-5.29531,-1.095435,0.202306\C,0,-4.854561,-0.475077,-2.09 6142\C,0,-3.094086,2.665947,1.35823\C,0,2.401656,-1.342246,2.363645\C, 0,-5.719597,-0.885582,-1.09825\C,0,3.941156,-0.569328,0.501241\C,0,-2. 660719,3.749071,-0.375804\C,0,5.122941,-0.631668,1.247759\C,0,3.997486 ,-0.097913,-0.814221\C,0,6.328411,-0.22927,0.701295\C,0,5.198662,0.306 13,-1.371215\C,0,6.371479,0.243154,-0.614155\C,0,7.618936,0.660572,-1. 185037\H,0,-1.538374,-2.015797,1.020878\H,0,-0.355345,1.02928,1.137757 \H,0,-1.824569,0.414787,1.927793\H,0,-0.146743,-2.126074,-1.698727\H,0 ,-1.793327,-2.698383,-1.370517\H,0,-0.410219,-3.499736,-0.610104\H,0,- 1.050839,1.20966,-1.359613\H,0,-2.819432,0.046197,-2.535447\H,0,-5.976 617,-1.417989,0.978989\H,0,-5.224439,-0.324476,-3.102911\H,0,-3.496914 ,2.299748,2.291675\H,0,3.087739,-1.383176,3.195757\H,0,-2.687767,4.507 051,-1.145547\H,0,5.108546,-1.004431,2.265383\H,0,3.083131,-0.052132,- 1.392141\H,0,7.238916,-0.281903,1.286759\H,0,5.233208,0.671876,-2.3909 29\\Version=ES64L-G16RevA.03\HF=-1795.208108\RMSD=4.371e-09\PG=C01 [X( C22H17F2N5O1S1)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 1 days 9 hours 57 minutes 22.3 seconds. Elapsed time: 0 days 8 hours 29 minutes 49.3 seconds. File lengths (MBytes): RWF= 5041 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 07:28:22 2023.