Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-30055.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= 30057. 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 2-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_acetonitrile_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =acetonitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_acetonitrile_UV -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74965 -1.73794 2.56477 F -3.54464 -1.10543 1.7391 F -7.01148 -1.09888 -1.40048 O -0.8659 0.26273 -1.27524 N -2.11949 2.04216 0.69991 N 1.54234 -1.02595 0.24031 N -1.82806 2.7335 -0.42674 N -3.46742 3.76346 0.71756 N 8.63524 0.98254 -1.64777 C -1.55588 -0.22082 -0.14576 C -0.89077 -1.57172 0.26021 C -1.42305 0.80403 1.00389 C -3.03477 -0.45954 -0.4802 C -0.80813 -2.53276 -0.92965 C 0.47565 -1.39619 0.87409 C -3.95909 -0.88768 0.46837 C -3.52088 -0.25897 -1.77101 C 2.64855 -0.98219 1.0651 C -5.29505 -1.11035 0.19465 C -4.85498 -0.46901 -2.09854 C -3.09892 2.67085 1.36374 C 2.40529 -1.3353 2.36121 C -5.71868 -0.89106 -1.10444 C 3.94509 -0.56843 0.49772 C -2.66419 3.75292 -0.37207 C 5.12486 -0.62477 1.24846 C 4.00561 -0.10678 -0.82125 C 6.3319 -0.22651 0.70257 C 5.20809 0.29311 -1.37825 C 6.37844 0.23567 -0.61663 C 7.62706 0.64872 -1.18728 H -1.53471 -2.01218 1.02494 H -0.36633 1.0311 1.15154 H -1.83947 0.41443 1.93098 H -0.15167 -2.1266 -1.6987 H -1.79642 -2.6987 -1.36243 H -0.41034 -3.49643 -0.60454 H -1.06103 1.21608 -1.35455 H -2.82259 0.06349 -2.53272 H -5.9755 -1.44198 0.96829 H -5.22412 -0.3113 -3.1045 H -3.50118 2.30619 2.29801 H 3.09154 -1.37593 3.19326 H -2.68953 4.51042 -1.14245 H 5.10781 -0.98885 2.26903 H 3.09366 -0.06477 -1.40302 H 7.24009 -0.27459 1.29194 H 5.245 0.651 -2.40065 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749649 -1.737941 2.564773 2 9 0 -3.544639 -1.105428 1.739101 3 9 0 -7.011482 -1.098884 -1.400478 4 8 0 -0.865903 0.262734 -1.275239 5 7 0 -2.119487 2.042161 0.699908 6 7 0 1.542337 -1.025951 0.240311 7 7 0 -1.828064 2.733502 -0.426742 8 7 0 -3.467421 3.763462 0.717561 9 7 0 8.635243 0.982540 -1.647774 10 6 0 -1.555883 -0.220816 -0.145763 11 6 0 -0.890772 -1.571718 0.260212 12 6 0 -1.423052 0.804027 1.003888 13 6 0 -3.034768 -0.459537 -0.480195 14 6 0 -0.808134 -2.532763 -0.929649 15 6 0 0.475651 -1.396185 0.874093 16 6 0 -3.959092 -0.887678 0.468366 17 6 0 -3.520880 -0.258972 -1.771009 18 6 0 2.648550 -0.982192 1.065097 19 6 0 -5.295054 -1.110354 0.194646 20 6 0 -4.854979 -0.469005 -2.098538 21 6 0 -3.098921 2.670852 1.363740 22 6 0 2.405293 -1.335297 2.361206 23 6 0 -5.718681 -0.891059 -1.104441 24 6 0 3.945092 -0.568430 0.497722 25 6 0 -2.664185 3.752920 -0.372068 26 6 0 5.124859 -0.624767 1.248464 27 6 0 4.005611 -0.106780 -0.821246 28 6 0 6.331904 -0.226512 0.702573 29 6 0 5.208086 0.293106 -1.378252 30 6 0 6.378439 0.235673 -0.616631 31 6 0 7.627057 0.648722 -1.187282 32 1 0 -1.534714 -2.012175 1.024941 33 1 0 -0.366330 1.031101 1.151539 34 1 0 -1.839465 0.414431 1.930980 35 1 0 -0.151667 -2.126601 -1.698696 36 1 0 -1.796418 -2.698704 -1.362433 37 1 0 -0.410336 -3.496432 -0.604542 38 1 0 -1.061026 1.216081 -1.354552 39 1 0 -2.822591 0.063488 -2.532722 40 1 0 -5.975501 -1.441978 0.968294 41 1 0 -5.224121 -0.311297 -3.104503 42 1 0 -3.501182 2.306190 2.298010 43 1 0 3.091544 -1.375925 3.193261 44 1 0 -2.689528 4.510422 -1.142449 45 1 0 5.107810 -0.988854 2.269033 46 1 0 3.093659 -0.064765 -1.403024 47 1 0 7.240092 -0.274586 1.291938 48 1 0 5.245000 0.650997 -2.400646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418452 0.000000 3 F 8.738808 4.677179 0.000000 4 O 4.621515 4.258373 6.295858 0.000000 5 N 5.098905 3.608088 6.181375 2.939224 0.000000 6 N 2.557031 5.303773 8.710070 3.123655 4.799322 7 N 5.965532 4.730210 6.519445 2.783953 1.353595 8 N 7.173654 4.975500 6.378783 4.795231 2.186347 9 N 9.345007 12.813277 15.786497 9.535653 11.058871 10 C 3.868353 2.879306 5.666469 1.409116 2.480700 11 C 2.833657 3.073687 6.359603 2.392372 3.842290 12 C 3.690338 2.947488 6.374370 2.407869 1.452722 13 C 5.022744 2.366943 4.131578 2.420278 2.913567 14 C 3.907610 4.080193 6.384294 2.817370 5.030411 15 C 1.746502 4.122561 7.830659 3.028433 4.311300 16 C 5.223994 1.354236 3.585285 3.732482 3.467234 17 C 6.262889 3.610807 3.609300 2.750794 3.655755 18 C 2.534958 6.230976 9.970401 4.402090 5.658114 19 C 6.523021 2.334377 2.343219 4.864495 4.503095 20 C 7.400576 4.104814 2.352560 4.138356 4.649750 21 C 5.974230 3.820975 6.095896 4.213029 1.339857 22 C 1.716018 5.986781 10.143067 5.145693 5.885641 23 C 7.484626 3.585825 1.342447 4.990978 4.981330 24 C 3.981371 7.610878 11.132433 5.194218 6.605693 25 C 7.101327 5.369896 6.595197 4.028763 2.091058 26 C 4.702583 8.696663 12.431108 6.560942 7.739119 27 C 4.972635 8.034858 11.076828 4.906557 6.666985 28 C 6.075671 9.969603 13.536240 7.480610 8.750594 29 C 6.288900 9.395956 12.298617 6.074938 7.814811 30 C 6.760160 10.286666 13.479074 7.274269 8.787003 31 C 8.189800 11.681077 14.744029 8.502182 10.024883 32 H 2.768502 2.317760 6.059022 3.303536 4.109166 33 H 3.303064 3.874485 7.430187 2.594073 2.073589 34 H 3.426063 2.292249 6.335495 3.354203 2.059965 35 H 4.374997 4.936953 6.942780 2.529500 5.196556 36 H 4.777915 3.900554 5.455068 3.105411 5.180099 37 H 3.805577 4.586220 7.068018 3.845609 5.941279 38 H 5.231243 4.596567 6.385068 0.976337 2.454293 39 H 6.480008 4.487337 4.492204 2.334436 3.854789 40 H 6.918380 2.572256 2.608074 5.835021 5.203854 41 H 8.358345 5.187659 2.592037 4.761280 5.445279 42 H 5.873306 3.457370 6.131521 4.887588 2.129019 43 H 2.451637 6.799020 11.101816 6.189837 6.712300 44 H 8.038251 6.369640 7.085914 4.624510 3.132338 45 H 4.431948 8.669446 12.663122 7.057874 7.992686 46 H 4.902786 7.417744 10.157917 3.975137 6.003195 47 H 6.774021 10.825926 14.527076 8.519757 9.660204 48 H 7.111300 9.873211 12.421102 6.225787 8.110761 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.947224 2.248942 0.000000 9 N 7.609745 10.678838 12.641314 0.000000 10 C 3.224324 2.980105 4.502641 10.371266 0.000000 11 C 2.493647 4.459298 5.942427 10.045377 1.559527 12 C 3.567268 2.435900 3.608280 10.403484 1.545848 13 C 4.667959 3.413867 4.410842 11.816598 1.534905 14 C 3.027210 5.387645 7.030473 10.102001 2.553175 15 C 1.294825 4.904446 6.495712 8.865500 2.559048 16 C 5.507890 4.295980 4.683689 12.907093 2.568516 17 C 5.501803 3.691555 4.730308 12.219978 2.550312 18 C 1.380541 6.006000 7.749007 6.860053 4.441073 19 C 6.838064 5.213576 5.231421 14.206614 3.858569 20 C 6.834183 4.713085 5.269678 13.575576 3.841740 21 C 6.039017 2.196549 1.321793 12.231526 3.608505 22 C 2.310538 6.499930 7.949068 7.762510 4.818493 23 C 7.385725 5.360375 5.482010 14.485880 4.324023 24 C 2.459434 6.714664 8.588304 5.385738 5.549381 25 C 6.395893 1.319584 1.353732 11.703824 4.131601 26 C 3.743232 7.901103 9.662592 4.826430 6.836619 27 C 2.835401 6.500354 8.555285 4.827345 5.603525 28 C 4.877780 8.753406 10.580496 3.505896 7.933277 29 C 4.218693 7.507883 9.576023 3.506190 6.894521 30 C 5.070890 8.580320 10.543544 2.591183 7.961380 31 C 6.470423 9.712057 11.679789 1.157552 9.282631 32 H 3.325135 4.971407 6.098182 10.933423 2.140085 33 H 2.950391 2.743320 4.155827 9.426920 2.159936 34 H 4.045942 3.307125 3.916457 11.083760 2.190164 35 H 2.800148 5.296109 7.178117 9.320898 2.831155 36 H 4.063764 5.512294 6.991296 11.065827 2.770933 37 H 3.260366 6.391685 7.987477 10.147513 3.500345 38 H 3.787848 1.936942 4.071061 9.703512 1.941836 39 H 5.284807 3.543051 4.966886 11.528649 2.717159 40 H 7.564451 6.048305 5.783592 15.039812 4.718621 41 H 7.581785 5.289084 5.856435 13.995644 4.713629 42 H 6.385481 3.225863 2.150023 12.830202 4.017708 43 H 3.352974 7.361682 8.692664 7.728556 5.837974 44 H 7.104374 2.100429 2.150047 11.872310 4.966200 45 H 4.102400 8.320426 9.926034 5.627660 7.129230 46 H 2.455815 5.745153 7.886696 5.644989 4.819056 47 H 5.842506 9.707415 11.458035 3.488369 8.912859 48 H 4.847321 7.632913 9.763039 3.488622 7.217795 11 12 13 14 15 11 C 0.000000 12 C 2.545691 0.000000 13 C 2.526236 2.529175 0.000000 14 C 1.531733 3.905235 3.075414 0.000000 15 C 1.508235 2.909098 3.877428 2.488654 0.000000 16 C 3.150528 3.095181 1.391922 3.819593 4.482202 17 C 3.573042 3.637431 1.393819 3.638269 4.925655 18 C 3.677252 4.446602 5.912800 4.281582 2.220217 19 C 4.428866 4.394556 2.447012 4.839394 5.817593 20 C 4.742849 4.798310 2.435630 4.690667 6.173477 21 C 4.908472 2.534377 3.633669 6.130656 5.436737 22 C 3.915880 4.590778 6.199579 4.752869 2.436951 23 C 5.063031 5.076494 2.789137 5.180658 6.522231 24 C 4.944550 5.563885 7.048874 5.337523 3.586622 25 C 5.647702 3.482763 4.230108 6.577662 6.158309 26 C 6.169374 6.706445 8.342366 6.601896 4.727618 27 C 5.223999 5.799230 7.057456 5.391594 4.122785 28 C 7.360184 7.828930 9.443928 7.678742 5.974383 29 C 6.584695 7.064533 8.325720 6.661958 5.506605 30 C 7.541680 7.988265 9.439830 7.707727 6.303025 31 C 8.920706 9.312885 10.742566 9.018906 7.718388 32 H 1.092462 2.818493 2.631783 2.149268 2.108024 33 H 2.800745 1.090883 3.464840 4.150622 2.584110 34 H 2.763381 1.088432 2.829547 4.234713 3.123316 35 H 2.165985 4.184371 3.546282 1.089656 2.747049 36 H 2.173308 4.243584 2.706607 1.091579 3.443966 37 H 2.164057 4.701764 4.015699 1.092060 2.717052 38 H 3.226185 2.421382 2.732737 3.781313 3.761937 39 H 3.769125 3.874883 2.128718 3.656282 4.961394 40 H 5.135434 5.076475 3.422166 5.611923 6.452002 41 H 5.629199 5.707096 3.420853 5.400541 7.035169 42 H 5.099513 2.872259 3.947811 6.409817 5.616967 43 H 4.949743 5.470569 7.201788 5.791731 3.495976 44 H 6.495799 4.466328 5.025760 7.293242 6.998057 45 H 6.352801 6.889642 8.610459 6.900262 4.854758 46 H 4.573068 5.191214 6.210079 4.641022 3.716437 47 H 8.298070 8.734783 10.428203 8.649205 6.869515 48 H 7.047576 7.488470 8.571813 6.995755 6.136901 16 17 18 19 20 16 C 0.000000 17 C 2.366876 0.000000 18 C 6.635206 6.828500 0.000000 19 C 1.381775 2.781428 7.992181 0.000000 20 C 2.750799 1.389680 8.159344 2.421505 0.000000 21 C 3.768916 4.311446 6.816696 4.526290 4.992976 22 C 6.654968 7.304328 1.365194 8.002495 8.564539 23 C 2.360061 2.382053 8.644406 1.383899 1.382874 24 C 7.910683 7.809202 1.474495 9.260985 9.175604 25 C 4.890630 4.334310 7.260295 5.558243 5.060131 26 C 9.121175 9.165142 2.508681 10.484318 10.527291 27 C 8.106133 7.587706 2.483194 9.409653 8.959505 28 C 10.314872 10.158593 3.777509 11.671560 11.534790 29 C 9.425572 8.755221 3.761325 10.712593 10.117554 30 C 10.454840 9.978666 4.268896 11.778811 11.352634 31 C 11.804260 11.200051 5.702510 13.114306 12.565068 32 H 2.729813 3.851741 4.308384 3.955101 4.812656 33 H 4.129937 4.489628 3.626337 5.458369 5.741192 34 H 2.885749 4.121329 4.779392 4.157033 5.109873 35 H 4.552754 3.852903 4.097492 5.574220 5.002863 36 H 3.362856 3.015459 5.347622 4.145818 3.855931 37 H 4.533255 4.638672 4.297195 5.494774 5.581415 38 H 4.018410 2.898293 4.944498 5.073392 4.217477 39 H 3.347070 1.082495 6.631073 3.863873 2.145382 40 H 2.150135 3.863735 8.636841 1.082365 3.407008 41 H 3.833785 2.163787 8.933902 3.395277 1.083099 42 H 3.709187 4.810131 7.081860 4.394871 5.372533 43 H 7.574622 8.343603 2.209152 8.910513 9.590249 44 H 5.774600 4.881942 7.971019 6.337958 5.513436 45 H 9.244531 9.555572 2.738150 10.608366 10.890504 46 H 7.343064 6.627613 2.670471 8.603273 7.989243 47 H 11.246149 11.188405 4.651282 12.610807 12.562797 48 H 9.762892 8.835448 4.628200 10.996847 10.166378 21 22 23 24 25 21 C 0.000000 22 C 6.880446 0.000000 23 C 5.063820 8.843473 0.000000 24 C 7.801350 2.536068 9.800996 0.000000 25 C 2.091147 7.685073 5.606501 7.944378 0.000000 26 C 8.860302 3.023092 11.099074 1.399513 9.080720 27 C 7.934972 3.768060 9.759977 1.398735 7.719147 28 C 9.887989 4.404400 12.203423 2.419864 9.895471 29 C 9.065239 4.948827 10.994156 2.420057 8.657677 30 C 9.983602 5.207816 12.159268 2.794556 9.705663 31 C 11.209073 6.617773 13.434527 4.228187 10.780087 32 H 4.948967 4.215142 4.826671 5.691277 6.038515 33 H 3.193879 3.839925 6.118154 4.644818 3.874250 34 H 2.645643 4.611357 5.095724 6.039979 4.138804 35 H 6.409397 4.862819 5.733354 4.902610 6.530043 36 H 6.161223 5.777434 4.326464 6.400249 6.584626 37 H 7.009851 4.625358 5.934340 5.362643 7.595195 38 H 3.695739 5.686102 5.118236 5.628198 3.157680 39 H 4.696501 7.296431 3.367267 7.442073 4.278484 40 H 5.034527 8.496428 2.160023 9.970090 6.304629 41 H 5.777100 9.440896 2.140318 9.854776 5.526059 42 H 1.080580 6.939083 5.168789 8.182388 3.150065 43 H 7.618754 1.079308 9.814551 2.940497 8.493824 44 H 3.135698 8.509126 6.192997 8.514874 1.080712 45 H 9.031248 2.726191 11.340317 2.160142 9.479649 46 H 7.313455 4.032062 8.856029 2.142767 6.985009 47 H 10.750626 5.063963 13.192895 3.402080 10.820556 48 H 9.373976 5.889358 11.147214 3.402543 8.734544 26 27 28 29 30 26 C 0.000000 27 C 2.409300 0.000000 28 C 1.383315 2.783523 0.000000 29 C 2.783712 1.384236 2.421322 0.000000 30 C 2.406325 2.406128 1.398599 1.397530 0.000000 31 C 3.716938 3.717477 2.452551 2.452418 1.433631 32 H 6.806231 6.142812 8.073177 7.520306 8.388419 33 H 5.736240 4.929556 6.830044 6.165922 7.017909 34 H 7.074431 6.481614 8.288007 7.786765 8.605593 35 H 6.227599 4.704525 7.170295 5.889365 7.028050 36 H 7.682582 6.377656 8.743318 7.616709 8.717515 37 H 6.505265 5.571112 7.606492 6.820989 7.747014 38 H 6.959137 5.263572 7.808217 6.336735 7.539985 39 H 8.827968 7.041483 9.713702 8.116483 9.400000 40 H 11.133927 10.227796 12.370133 11.558089 12.567670 41 H 11.231561 9.510155 12.167281 10.591326 11.878892 42 H 9.170640 8.479630 10.278598 9.665338 10.506621 43 H 2.912189 4.308424 4.245540 5.306990 5.283579 44 H 9.651491 8.139202 10.355138 8.956208 10.038824 45 H 1.083702 3.397458 2.129171 3.867320 3.382458 46 H 3.386704 1.082537 3.865997 2.144641 3.390937 47 H 2.144464 3.867244 1.083729 3.403122 2.155330 48 H 3.867559 2.145883 3.403138 1.083853 2.154040 31 32 33 34 35 31 C 0.000000 32 H 9.793485 0.000000 33 H 8.337298 3.262312 0.000000 34 H 9.969628 2.608102 1.777058 0.000000 35 H 8.274812 3.056814 4.259225 4.741313 0.000000 36 H 10.001891 2.497872 4.719815 4.532111 1.773578 37 H 9.062095 2.474360 4.856368 4.875052 1.772151 38 H 8.708195 4.038317 2.607166 3.470350 3.481220 39 H 10.552149 4.315550 4.532469 4.584139 3.553298 40 H 13.930080 4.477602 6.132903 4.634632 6.441940 41 H 13.028820 5.792842 6.596519 6.110537 5.567891 42 H 11.778462 4.912838 3.573170 2.544556 6.844161 43 H 6.622630 5.148659 4.681805 5.395700 5.917193 44 H 11.015746 6.969609 4.771300 5.190926 7.127428 45 H 4.579779 6.835062 5.940978 7.095641 6.685764 46 H 4.594269 5.577567 4.438270 5.973351 3.856259 47 H 2.673719 8.949174 7.718950 9.128060 8.186083 48 H 2.673285 8.049326 6.652031 8.307141 6.109975 36 37 38 39 40 36 H 0.000000 37 H 1.769743 0.000000 38 H 3.983266 4.815983 0.000000 39 H 3.170538 4.712736 2.412398 0.000000 40 H 4.947361 6.137235 6.050864 4.946148 0.000000 41 H 4.525889 6.290264 4.767239 2.496947 4.293098 42 H 6.430710 7.186693 4.525915 5.369001 4.683926 43 H 6.811480 5.584176 6.681687 8.356781 9.336281 44 H 7.267567 8.342288 3.680990 4.661093 7.119264 45 H 7.986207 6.707855 7.486431 9.330356 11.168573 46 H 5.554470 4.969094 4.347910 6.024507 9.474678 47 H 9.725253 8.515044 8.839375 10.770325 13.271000 48 H 7.866381 7.239474 6.417133 8.090033 11.900838 41 42 43 44 45 41 H 0.000000 42 H 6.245551 0.000000 43 H 10.485492 7.604175 0.000000 44 H 5.789887 4.165835 9.320314 0.000000 45 H 11.665452 9.218075 2.251522 10.133051 0.000000 46 H 8.493602 7.925340 4.779642 7.378719 4.288910 47 H 13.216908 11.092680 4.694510 11.288042 2.451840 48 H 10.536789 10.065423 6.327526 8.912629 4.951145 46 47 48 46 H 0.000000 47 H 4.949722 0.000000 48 H 2.477061 4.297938 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): 0.2745859 0.0626720 0.0595728 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 3093.8651864942 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.99D-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 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1624 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1626 723. Error on total polarization charges = 0.02273 SCF Done: E(RCAM-B3LYP) = -1795.21276093 A.U. after 16 cycles NFock= 16 Conv=0.38D-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 0.11494422D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1624 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1626 723. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 8 New state 4 was old state 11 New state 5 was old state 7 New state 6 was old state 2 New state 7 was old state 20 New state 8 was old state 21 New state 9 was old state 6 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 2.2435 0.7220 -1.2019 6.9991 0.7599 2 -0.6815 -0.0119 -0.2301 0.5176 0.0618 3 1.1093 0.1146 0.0504 1.2462 0.1605 4 0.2081 -0.0086 0.2443 0.1031 0.0136 5 -0.0106 0.0402 0.0176 0.0020 0.0003 6 -0.0805 0.0600 -0.0910 0.0183 0.0026 7 -0.9081 -0.3156 0.4874 1.1617 0.1654 8 0.7237 -0.2498 0.6494 1.0078 0.1468 9 -0.6570 0.1885 -0.9645 1.3975 0.2041 10 -0.1998 -0.0865 0.2865 0.1295 0.0193 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3650 -0.1173 0.1957 0.1853 0.7586 2 0.1213 0.0020 0.0412 0.0164 0.0612 3 -0.2142 -0.0219 -0.0113 0.0465 0.1605 4 -0.0414 0.0020 -0.0501 0.0042 0.0142 5 0.0021 -0.0082 -0.0037 0.0001 0.0003 6 0.0158 -0.0092 0.0200 0.0007 0.0023 7 0.1939 0.0678 -0.1042 0.0530 0.1656 8 -0.1588 0.0563 -0.1418 0.0485 0.1480 9 0.1444 -0.0410 0.2120 0.0675 0.2053 10 0.0438 0.0190 -0.0645 0.0064 0.0192 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1423 -1.7158 -1.2888 2 -0.1412 0.2595 0.3236 3 0.3063 -1.2661 -0.8636 4 0.0463 -0.0713 0.0097 5 -0.7545 -0.1915 0.0120 6 0.2395 -0.1589 -0.3661 7 -0.0109 1.5030 0.9101 8 0.6992 1.7212 0.2492 9 0.4014 -2.1991 -0.3918 10 0.1170 0.8936 0.3253 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.7822 0.3291 0.6214 -0.7500 1.3318 -0.3589 2 1.2803 -0.0520 0.0912 -0.0119 0.1474 -0.1010 3 -0.7504 0.1045 -0.6213 -0.2699 1.0703 0.4283 4 0.6825 -0.0806 0.1343 0.0662 0.4455 0.0486 5 -0.2267 -0.0303 0.0349 -0.0344 0.0138 0.1766 6 0.1606 0.0696 -0.0208 -0.0378 0.1720 -0.0216 7 2.3081 -0.1495 0.0576 0.5026 -1.1691 0.0086 8 -1.1158 -0.0876 -0.1674 0.3737 -1.0669 0.0554 9 1.9242 0.0465 0.1969 -0.3459 1.5673 -0.3188 10 -1.3456 0.2306 -0.0945 -0.0778 -0.5957 0.1537 <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 -90.4557 168.2446 -73.8627 1.3087 89.94 2 25.8220 -30.7146 -8.0026 -4.2984 93.33 3 117.3024 -275.8386 55.7122 -34.2747 94.78 4 -8.6392 -1.9574 1.5183 -3.0261 117.20 5 3.0899 -2.4627 -0.9346 -0.1025 90.00 6 -8.3993 -5.1944 6.7241 -2.2899 99.36 7 56.2819 -71.0695 31.2391 5.4838 89.30 8 111.0070 -165.3601 -105.8646 -53.4059 96.89 9 -3.0044 3.5442 209.5846 70.0415 83.66 10 19.3975 -22.4048 6.4001 1.1310 89.20 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) 1 225.7608 876.0371 -1095.3215 2.1588 2 -68.0338 2.1911 52.6475 -4.3984 3 -240.3077 102.5986 30.7627 -35.6488 4 -6.8108 -0.4360 -1.6696 -2.9721 5 -5.6594 5.4452 -0.1496 -0.1212 6 13.6290 6.7356 -23.5564 -1.0640 7 -7.0206 335.3995 -313.6832 4.8986 8 -357.8232 303.9952 -114.4552 -56.0944 9 186.4940 293.1380 -267.2104 70.8072 10 16.5365 54.6720 -65.9100 1.7662 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8190 -0.0847 -0.2352 1.1389 0.7592 2 -0.0827 -0.0000 -0.0095 0.0922 0.0615 3 -0.2376 -0.0025 -0.0006 0.2407 0.1605 4 -0.0086 -0.0000 -0.0122 0.0209 0.0139 5 -0.0000 -0.0003 -0.0001 0.0004 0.0003 6 -0.0013 -0.0006 -0.0018 0.0036 0.0024 7 -0.1760 -0.0214 -0.0508 0.2482 0.1655 8 -0.1149 -0.0141 -0.0921 0.2211 0.1474 9 -0.0948 -0.0077 -0.2045 0.3071 0.2047 10 -0.0087 -0.0016 -0.0185 0.0289 0.0192 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4317 eV 279.77 nm f=0.7599 =0.000 113 -> 114 0.68565 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04989919 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 4.8730 eV 254.43 nm f=0.0618 =0.000 110 -> 114 0.46670 113 -> 115 -0.43899 113 -> 118 -0.17279 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2551 eV 235.93 nm f=0.1605 =0.000 106 -> 114 -0.11437 110 -> 114 0.30201 113 -> 115 0.47203 113 -> 118 -0.23142 113 -> 120 0.23492 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3901 eV 230.02 nm f=0.0136 =0.000 111 -> 115 0.10273 111 -> 118 -0.21370 111 -> 120 -0.18826 111 -> 121 0.16070 112 -> 116 0.50101 112 -> 117 -0.19351 112 -> 118 0.11232 113 -> 116 0.10678 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4793 eV 226.28 nm f=0.0003 =0.000 105 -> 114 0.13779 105 -> 115 -0.13112 108 -> 114 0.33135 108 -> 115 -0.30531 108 -> 118 0.13220 108 -> 120 -0.16254 109 -> 114 0.25741 109 -> 115 -0.24193 109 -> 118 0.10458 109 -> 120 -0.12097 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7434 eV 215.87 nm f=0.0026 =0.000 113 -> 117 0.21381 113 -> 119 0.27287 113 -> 123 -0.17618 113 -> 124 -0.23684 113 -> 126 0.30777 113 -> 127 0.14767 113 -> 129 0.11300 113 -> 131 0.14686 113 -> 138 -0.14932 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8108 eV 213.37 nm f=0.1654 =0.000 106 -> 115 0.14805 107 -> 114 0.42285 108 -> 114 0.13553 109 -> 114 -0.24949 110 -> 114 -0.19301 111 -> 114 -0.13329 112 -> 114 0.20616 113 -> 118 -0.16646 113 -> 120 0.11636 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9444 eV 208.57 nm f=0.1468 =0.000 105 -> 114 0.12284 107 -> 114 -0.10347 108 -> 114 0.23078 108 -> 115 0.23646 108 -> 136 -0.10467 109 -> 114 0.29809 109 -> 115 0.14802 110 -> 114 -0.19082 112 -> 115 0.10564 113 -> 116 0.10528 113 -> 118 -0.22421 113 -> 120 0.11010 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9623 eV 207.95 nm f=0.2041 =0.000 107 -> 114 0.16131 108 -> 114 0.29204 108 -> 115 0.13798 109 -> 115 0.15235 110 -> 114 0.25626 112 -> 114 0.12673 113 -> 115 0.13102 113 -> 116 -0.14099 113 -> 118 0.30030 113 -> 120 -0.16908 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.0796 eV 203.94 nm f=0.0193 =0.000 111 -> 116 0.31094 111 -> 117 -0.12068 112 -> 115 -0.12580 112 -> 118 0.25311 112 -> 119 0.11300 112 -> 120 0.19544 112 -> 121 -0.16381 113 -> 116 -0.15968 113 -> 117 -0.24074 113 -> 120 0.15729 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.96502 -24.78587 -24.78103 -19.20371 -14.49302 Alpha occ. eigenvalues -- -14.43236 -14.40118 -14.39677 -14.39610 -10.35551 Alpha occ. eigenvalues -- -10.35210 -10.34015 -10.32873 -10.32546 -10.31065 Alpha occ. eigenvalues -- -10.30626 -10.30421 -10.29958 -10.29854 -10.28646 Alpha occ. eigenvalues -- -10.28523 -10.27843 -10.27675 -10.27604 -10.27552 Alpha occ. eigenvalues -- -10.27111 -10.27017 -10.26806 -10.26432 -10.26387 Alpha occ. eigenvalues -- -10.23724 -8.05350 -6.01717 -6.01337 -6.01069 Alpha occ. eigenvalues -- -1.33224 -1.32917 -1.19092 -1.12939 -1.06807 Alpha occ. eigenvalues -- -1.01031 -1.00928 -0.97523 -0.97348 -0.94766 Alpha occ. eigenvalues -- -0.91741 -0.89622 -0.89049 -0.86398 -0.85688 Alpha occ. eigenvalues -- -0.85560 -0.83562 -0.81716 -0.76063 -0.74386 Alpha occ. eigenvalues -- -0.72787 -0.72542 -0.72522 -0.71288 -0.69233 Alpha occ. eigenvalues -- -0.68672 -0.67053 -0.65612 -0.64401 -0.63133 Alpha occ. eigenvalues -- -0.62566 -0.61925 -0.60762 -0.59816 -0.58135 Alpha occ. eigenvalues -- -0.57946 -0.57252 -0.56239 -0.55808 -0.55613 Alpha occ. eigenvalues -- -0.54544 -0.53840 -0.52989 -0.52906 -0.51889 Alpha occ. eigenvalues -- -0.51790 -0.51450 -0.51108 -0.50673 -0.50295 Alpha occ. eigenvalues -- -0.49225 -0.48257 -0.47874 -0.47352 -0.46710 Alpha occ. eigenvalues -- -0.45707 -0.45659 -0.44834 -0.44411 -0.44058 Alpha occ. eigenvalues -- -0.44018 -0.43725 -0.43222 -0.42969 -0.42025 Alpha occ. eigenvalues -- -0.41410 -0.40221 -0.37853 -0.37296 -0.36581 Alpha occ. eigenvalues -- -0.36216 -0.35086 -0.34710 -0.34309 -0.33538 Alpha occ. eigenvalues -- -0.33060 -0.31661 -0.28833 Alpha virt. eigenvalues -- -0.03546 0.00027 0.00951 0.01228 0.01681 Alpha virt. eigenvalues -- 0.01784 0.02345 0.02381 0.02475 0.02960 Alpha virt. eigenvalues -- 0.03016 0.03300 0.03741 0.04437 0.04580 Alpha virt. eigenvalues -- 0.04712 0.04888 0.05291 0.05797 0.06108 Alpha virt. eigenvalues -- 0.06450 0.06516 0.06632 0.06866 0.06987 Alpha virt. eigenvalues -- 0.07267 0.07590 0.08001 0.08217 0.08416 Alpha virt. eigenvalues -- 0.08865 0.09129 0.09435 0.09867 0.10102 Alpha virt. eigenvalues -- 0.10392 0.10867 0.11045 0.11226 0.11630 Alpha virt. eigenvalues -- 0.11724 0.12210 0.12427 0.12645 0.12883 Alpha virt. eigenvalues -- 0.13048 0.13399 0.13685 0.13862 0.13999 Alpha virt. eigenvalues -- 0.14082 0.14195 0.14352 0.14574 0.14809 Alpha virt. eigenvalues -- 0.14943 0.15148 0.15354 0.15483 0.15680 Alpha virt. eigenvalues -- 0.15905 0.16067 0.16412 0.16496 0.16596 Alpha virt. eigenvalues -- 0.16818 0.17295 0.17372 0.17607 0.17830 Alpha virt. eigenvalues -- 0.17895 0.18118 0.18382 0.18789 0.18929 Alpha virt. eigenvalues -- 0.18993 0.19207 0.19565 0.19760 0.19995 Alpha virt. eigenvalues -- 0.20082 0.20561 0.20888 0.21092 0.21240 Alpha virt. eigenvalues -- 0.21538 0.21647 0.21894 0.21983 0.22085 Alpha virt. eigenvalues -- 0.22439 0.22602 0.22784 0.22952 0.23348 Alpha virt. eigenvalues -- 0.23688 0.23833 0.24103 0.24323 0.24879 Alpha virt. eigenvalues -- 0.25069 0.25280 0.25511 0.25791 0.25932 Alpha virt. eigenvalues -- 0.26111 0.26295 0.26603 0.26784 0.26919 Alpha virt. eigenvalues -- 0.27147 0.27177 0.27426 0.27905 0.27954 Alpha virt. eigenvalues -- 0.28183 0.28387 0.28654 0.29170 0.29192 Alpha virt. eigenvalues -- 0.29402 0.29746 0.29774 0.29986 0.30340 Alpha virt. eigenvalues -- 0.30424 0.30825 0.30896 0.31165 0.31270 Alpha virt. eigenvalues -- 0.31577 0.31718 0.31852 0.32173 0.32268 Alpha virt. eigenvalues -- 0.32784 0.32943 0.33224 0.33595 0.33802 Alpha virt. eigenvalues -- 0.33972 0.34169 0.34453 0.34508 0.35067 Alpha virt. eigenvalues -- 0.35209 0.35563 0.35865 0.36094 0.36278 Alpha virt. eigenvalues -- 0.36887 0.37104 0.37284 0.37449 0.37971 Alpha virt. eigenvalues -- 0.38298 0.38541 0.38607 0.38896 0.39315 Alpha virt. eigenvalues -- 0.39697 0.39941 0.40169 0.40664 0.40911 Alpha virt. eigenvalues -- 0.41164 0.41349 0.41711 0.42005 0.42514 Alpha virt. eigenvalues -- 0.42717 0.42845 0.43441 0.43674 0.43967 Alpha virt. eigenvalues -- 0.44350 0.44518 0.44605 0.45039 0.45739 Alpha virt. eigenvalues -- 0.45844 0.46180 0.46433 0.46817 0.46873 Alpha virt. eigenvalues -- 0.47332 0.47640 0.48095 0.48230 0.48676 Alpha virt. eigenvalues -- 0.49110 0.49465 0.49935 0.50138 0.50377 Alpha virt. eigenvalues -- 0.50663 0.50968 0.51314 0.51645 0.51929 Alpha virt. eigenvalues -- 0.52158 0.52318 0.53053 0.53192 0.53504 Alpha virt. eigenvalues -- 0.54352 0.54483 0.54948 0.55045 0.55354 Alpha virt. eigenvalues -- 0.55704 0.56551 0.56819 0.57134 0.57277 Alpha virt. eigenvalues -- 0.57979 0.58431 0.58538 0.58830 0.59331 Alpha virt. eigenvalues -- 0.59779 0.60071 0.60601 0.60842 0.61063 Alpha virt. eigenvalues -- 0.61514 0.61655 0.61703 0.62641 0.62940 Alpha virt. eigenvalues -- 0.63297 0.63458 0.63778 0.63844 0.64126 Alpha virt. eigenvalues -- 0.64439 0.65010 0.65480 0.66072 0.66183 Alpha virt. eigenvalues -- 0.66422 0.66533 0.67138 0.67528 0.67855 Alpha virt. eigenvalues -- 0.68280 0.68361 0.68666 0.69030 0.69431 Alpha virt. eigenvalues -- 0.70182 0.70354 0.70521 0.70886 0.71186 Alpha virt. eigenvalues -- 0.71503 0.72030 0.72285 0.72605 0.73007 Alpha virt. eigenvalues -- 0.73347 0.73459 0.73815 0.74237 0.74377 Alpha virt. eigenvalues -- 0.74620 0.75108 0.75503 0.75865 0.76124 Alpha virt. eigenvalues -- 0.76249 0.76769 0.77175 0.77618 0.78158 Alpha virt. eigenvalues -- 0.78315 0.78594 0.78952 0.79028 0.79510 Alpha virt. eigenvalues -- 0.79879 0.80008 0.80477 0.80576 0.80984 Alpha virt. eigenvalues -- 0.81253 0.81490 0.81871 0.82188 0.82237 Alpha virt. eigenvalues -- 0.82625 0.82876 0.83397 0.83472 0.83932 Alpha virt. eigenvalues -- 0.83980 0.84724 0.85147 0.85370 0.85643 Alpha virt. eigenvalues -- 0.86022 0.86316 0.86735 0.86878 0.87640 Alpha virt. eigenvalues -- 0.88016 0.88099 0.88395 0.89199 0.89394 Alpha virt. eigenvalues -- 0.89406 0.90210 0.90340 0.90694 0.91479 Alpha virt. eigenvalues -- 0.91692 0.91940 0.92435 0.92733 0.92969 Alpha virt. eigenvalues -- 0.93388 0.93963 0.94049 0.94432 0.94500 Alpha virt. eigenvalues -- 0.94654 0.95313 0.95575 0.95879 0.96215 Alpha virt. eigenvalues -- 0.96784 0.96867 0.97364 0.97446 0.97806 Alpha virt. eigenvalues -- 0.97997 0.98296 0.98861 0.98927 0.99351 Alpha virt. eigenvalues -- 0.99445 1.00422 1.00853 1.01036 1.01110 Alpha virt. eigenvalues -- 1.01348 1.02042 1.02297 1.02581 1.03038 Alpha virt. eigenvalues -- 1.03355 1.03555 1.03887 1.04455 1.05334 Alpha virt. eigenvalues -- 1.05545 1.06086 1.06555 1.06635 1.06883 Alpha virt. eigenvalues -- 1.07264 1.07780 1.08470 1.08516 1.09005 Alpha virt. eigenvalues -- 1.09908 1.10291 1.10542 1.11207 1.11719 Alpha virt. eigenvalues -- 1.12207 1.12735 1.13083 1.13448 1.13954 Alpha virt. eigenvalues -- 1.14199 1.15031 1.15648 1.15680 1.16243 Alpha virt. eigenvalues -- 1.16823 1.17261 1.17969 1.18467 1.18659 Alpha virt. eigenvalues -- 1.19088 1.19410 1.20661 1.20887 1.21312 Alpha virt. eigenvalues -- 1.21799 1.22688 1.22981 1.23364 1.24581 Alpha virt. eigenvalues -- 1.24653 1.24808 1.25299 1.26222 1.26338 Alpha virt. eigenvalues -- 1.26652 1.26842 1.27454 1.28243 1.28510 Alpha virt. eigenvalues -- 1.28621 1.29374 1.29969 1.30432 1.31694 Alpha virt. eigenvalues -- 1.32121 1.33127 1.33415 1.33951 1.34147 Alpha virt. eigenvalues -- 1.34198 1.34703 1.34967 1.35279 1.36094 Alpha virt. eigenvalues -- 1.36935 1.37477 1.38062 1.39028 1.39593 Alpha virt. eigenvalues -- 1.40085 1.40391 1.41006 1.41178 1.42219 Alpha virt. eigenvalues -- 1.42478 1.43391 1.43660 1.44389 1.45290 Alpha virt. eigenvalues -- 1.45558 1.46479 1.47350 1.47882 1.48415 Alpha virt. eigenvalues -- 1.48946 1.49031 1.49768 1.49897 1.50218 Alpha virt. eigenvalues -- 1.50580 1.51384 1.51726 1.52204 1.52366 Alpha virt. eigenvalues -- 1.53358 1.53742 1.53951 1.54875 1.55876 Alpha virt. eigenvalues -- 1.57002 1.57618 1.58243 1.58937 1.59291 Alpha virt. eigenvalues -- 1.59905 1.60503 1.61376 1.61475 1.61724 Alpha virt. eigenvalues -- 1.62643 1.63614 1.64146 1.64719 1.66272 Alpha virt. eigenvalues -- 1.66453 1.66714 1.67837 1.68051 1.68740 Alpha virt. eigenvalues -- 1.70374 1.70708 1.72117 1.72405 1.73114 Alpha virt. eigenvalues -- 1.73474 1.74459 1.75664 1.76359 1.77091 Alpha virt. eigenvalues -- 1.78318 1.79701 1.80077 1.80520 1.80943 Alpha virt. eigenvalues -- 1.81889 1.83173 1.83428 1.84160 1.84836 Alpha virt. eigenvalues -- 1.85267 1.86014 1.86752 1.86868 1.87985 Alpha virt. eigenvalues -- 1.89764 1.90962 1.91005 1.92350 1.93021 Alpha virt. eigenvalues -- 1.94367 1.95281 1.95822 1.96801 1.97786 Alpha virt. eigenvalues -- 1.98296 1.98699 1.99341 2.00183 2.01233 Alpha virt. eigenvalues -- 2.01889 2.02440 2.03984 2.04364 2.04722 Alpha virt. eigenvalues -- 2.05451 2.07263 2.07849 2.07911 2.09071 Alpha virt. eigenvalues -- 2.09993 2.10638 2.10913 2.11415 2.13595 Alpha virt. eigenvalues -- 2.14254 2.15309 2.15534 2.15904 2.17352 Alpha virt. eigenvalues -- 2.18033 2.18748 2.20266 2.21171 2.22354 Alpha virt. eigenvalues -- 2.23528 2.24001 2.25179 2.25738 2.27025 Alpha virt. eigenvalues -- 2.29452 2.30598 2.31414 2.32337 2.33166 Alpha virt. eigenvalues -- 2.34299 2.35183 2.36397 2.36762 2.37538 Alpha virt. eigenvalues -- 2.39394 2.40551 2.41471 2.42531 2.43009 Alpha virt. eigenvalues -- 2.44569 2.45593 2.46294 2.47597 2.48962 Alpha virt. eigenvalues -- 2.49581 2.51016 2.53141 2.53679 2.54137 Alpha virt. eigenvalues -- 2.55196 2.55865 2.56553 2.57153 2.59089 Alpha virt. eigenvalues -- 2.59667 2.60651 2.62436 2.63376 2.63472 Alpha virt. eigenvalues -- 2.64558 2.65690 2.66185 2.68452 2.69681 Alpha virt. eigenvalues -- 2.70680 2.71453 2.72102 2.73726 2.74295 Alpha virt. eigenvalues -- 2.76656 2.78582 2.80097 2.82003 2.83365 Alpha virt. eigenvalues -- 2.84699 2.84874 2.86707 2.87460 2.88529 Alpha virt. eigenvalues -- 2.90737 2.91596 2.93192 2.94095 2.94422 Alpha virt. eigenvalues -- 2.95631 2.95901 2.96777 2.96972 2.97335 Alpha virt. eigenvalues -- 2.97701 3.00145 3.00644 3.00844 3.01191 Alpha virt. eigenvalues -- 3.02586 3.03031 3.03644 3.05118 3.06346 Alpha virt. eigenvalues -- 3.06973 3.08938 3.09286 3.09723 3.11359 Alpha virt. eigenvalues -- 3.13488 3.14195 3.15919 3.16352 3.16606 Alpha virt. eigenvalues -- 3.19072 3.19282 3.20440 3.20755 3.21393 Alpha virt. eigenvalues -- 3.21790 3.22480 3.23271 3.24601 3.25075 Alpha virt. eigenvalues -- 3.25706 3.26230 3.28076 3.29482 3.30097 Alpha virt. eigenvalues -- 3.30509 3.30624 3.31707 3.33100 3.33945 Alpha virt. eigenvalues -- 3.34783 3.35864 3.37212 3.37956 3.38697 Alpha virt. eigenvalues -- 3.39283 3.40042 3.40306 3.41436 3.41550 Alpha virt. eigenvalues -- 3.42591 3.43111 3.44395 3.44748 3.45436 Alpha virt. eigenvalues -- 3.46281 3.46667 3.46915 3.47415 3.48334 Alpha virt. eigenvalues -- 3.48618 3.49532 3.49806 3.50604 3.51111 Alpha virt. eigenvalues -- 3.51841 3.52326 3.52477 3.52963 3.53346 Alpha virt. eigenvalues -- 3.54197 3.55028 3.55506 3.55784 3.56335 Alpha virt. eigenvalues -- 3.56664 3.57185 3.57225 3.58546 3.59011 Alpha virt. eigenvalues -- 3.60153 3.61480 3.62504 3.62841 3.63460 Alpha virt. eigenvalues -- 3.64180 3.64846 3.65688 3.66658 3.66775 Alpha virt. eigenvalues -- 3.67245 3.67540 3.67927 3.68291 3.69090 Alpha virt. eigenvalues -- 3.69630 3.70549 3.70965 3.71312 3.72354 Alpha virt. eigenvalues -- 3.72745 3.73333 3.73781 3.73872 3.74251 Alpha virt. eigenvalues -- 3.74726 3.75658 3.76003 3.76501 3.77320 Alpha virt. eigenvalues -- 3.77827 3.78480 3.79030 3.79742 3.80809 Alpha virt. eigenvalues -- 3.81797 3.82011 3.82213 3.83662 3.84218 Alpha virt. eigenvalues -- 3.84557 3.85541 3.86019 3.86667 3.87759 Alpha virt. eigenvalues -- 3.89620 3.90420 3.91037 3.91172 3.91832 Alpha virt. eigenvalues -- 3.92188 3.93286 3.93804 3.95386 3.95472 Alpha virt. eigenvalues -- 3.96896 3.97322 3.98193 3.98770 3.99315 Alpha virt. eigenvalues -- 4.01259 4.02573 4.03925 4.04839 4.05191 Alpha virt. eigenvalues -- 4.05985 4.07129 4.07944 4.08657 4.10787 Alpha virt. eigenvalues -- 4.11491 4.12622 4.13337 4.13768 4.14371 Alpha virt. eigenvalues -- 4.14656 4.15943 4.16646 4.17785 4.19795 Alpha virt. eigenvalues -- 4.20584 4.21370 4.22850 4.23682 4.24410 Alpha virt. eigenvalues -- 4.25643 4.26627 4.28432 4.29317 4.31282 Alpha virt. eigenvalues -- 4.32355 4.33695 4.34181 4.37290 4.38962 Alpha virt. eigenvalues -- 4.46274 4.46962 4.48195 4.51314 4.59468 Alpha virt. eigenvalues -- 4.59820 4.60922 4.63325 4.64522 4.64941 Alpha virt. eigenvalues -- 4.71520 4.75608 4.76771 4.83831 4.86980 Alpha virt. eigenvalues -- 4.88513 4.88883 4.90625 4.91716 4.93943 Alpha virt. eigenvalues -- 4.94746 5.02552 5.08191 5.09979 5.10759 Alpha virt. eigenvalues -- 5.11647 5.13864 5.15070 5.15545 5.17777 Alpha virt. eigenvalues -- 5.18970 5.21015 5.21579 5.25973 5.26570 Alpha virt. eigenvalues -- 5.30582 5.33501 5.35053 5.35852 5.37879 Alpha virt. eigenvalues -- 5.40143 5.42529 5.47501 5.48620 5.53921 Alpha virt. eigenvalues -- 5.61771 5.62217 5.65184 5.73470 5.74442 Alpha virt. eigenvalues -- 5.83000 5.87335 6.00796 6.03674 6.41392 Alpha virt. eigenvalues -- 6.51801 6.56730 6.69272 6.82313 6.93242 Alpha virt. eigenvalues -- 7.07768 7.17383 7.27278 7.34267 7.57289 Alpha virt. eigenvalues -- 8.24884 8.33627 8.35154 8.35752 8.37083 Alpha virt. eigenvalues -- 8.38690 8.40487 8.41263 8.43180 8.46562 Alpha virt. eigenvalues -- 8.47656 8.50893 8.51092 8.51392 8.51878 Alpha virt. eigenvalues -- 8.56361 8.57179 8.58340 8.59561 8.59885 Alpha virt. eigenvalues -- 8.61166 8.61735 8.61963 8.63076 8.64633 Alpha virt. eigenvalues -- 8.64772 8.65103 8.67323 8.67387 8.68988 Alpha virt. eigenvalues -- 8.70514 8.74286 8.75252 8.78266 8.79579 Alpha virt. eigenvalues -- 8.80049 8.81323 8.83580 8.83746 8.85239 Alpha virt. eigenvalues -- 8.85592 8.86762 8.87380 8.87999 8.88963 Alpha virt. eigenvalues -- 8.91134 8.92358 8.96810 8.97925 9.01761 Alpha virt. eigenvalues -- 9.03271 9.06081 9.14721 9.24326 9.25665 Alpha virt. eigenvalues -- 9.27541 9.33453 9.34246 9.59102 9.64091 Alpha virt. eigenvalues -- 9.83422 9.86184 17.43136 17.85177 17.93853 Alpha virt. eigenvalues -- 23.77687 23.79707 23.93697 24.00400 24.05275 Alpha virt. eigenvalues -- 24.08399 24.09013 24.09966 24.11502 24.13291 Alpha virt. eigenvalues -- 24.14423 24.14944 24.16797 24.18391 24.22464 Alpha virt. eigenvalues -- 24.23890 24.24817 24.26429 24.28220 24.31898 Alpha virt. eigenvalues -- 24.32533 24.36570 35.66423 35.68785 35.79308 Alpha virt. eigenvalues -- 35.83677 35.93778 50.21937 66.89180 66.94877 Alpha virt. eigenvalues -- 189.40424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.429278 -0.005770 0.000021 -0.005296 -0.055596 -0.144477 2 F -0.005770 9.275257 -0.001311 -0.003172 -0.009599 0.000306 3 F 0.000021 -0.001311 9.380278 0.000020 0.000032 -0.000001 4 O -0.005296 -0.003172 0.000020 8.412253 -0.031739 -0.003084 5 N -0.055596 -0.009599 0.000032 -0.031739 6.690650 0.005238 6 N -0.144477 0.000306 -0.000001 -0.003084 0.005238 7.154228 7 N -0.014837 0.001997 -0.000011 0.027161 0.143195 0.000225 8 N -0.000812 0.001188 0.000108 -0.003001 0.030818 -0.000107 9 N 0.000051 0.000000 0.000000 -0.000000 -0.000000 0.000015 10 C -0.495829 -0.106813 -0.000307 0.395650 -0.029824 -0.131255 11 C 0.378483 -0.089574 0.000436 -0.180059 -0.125523 -0.252445 12 C 0.763101 0.064263 0.001978 -0.065385 -0.775632 0.099307 13 C -0.186888 -0.049810 0.004556 -0.069665 0.149711 0.007530 14 C -0.019170 0.012627 -0.000639 0.084294 -0.015893 0.002806 15 C -1.379352 0.021171 0.000032 0.027094 -0.054065 0.229881 16 C -0.111841 0.229356 -0.022507 0.034229 0.167719 0.013482 17 C -0.063885 -0.001895 -0.071506 -0.161885 0.219258 0.012528 18 C 2.167960 0.003611 -0.000002 -0.070926 -0.035925 0.084343 19 C -0.019315 -0.033210 -0.144114 0.020622 0.029650 0.001907 20 C 0.007181 -0.004693 -0.121927 0.042225 -0.041115 0.001359 21 C 0.006497 -0.017061 -0.001212 -0.020104 0.368732 0.008963 22 C -2.441852 -0.004611 -0.000001 0.014201 0.017065 0.129287 23 C -0.011441 0.047940 0.343754 0.010356 0.055110 -0.000070 24 C 0.319314 0.000165 -0.000000 -0.016447 0.000662 -0.185407 25 C -0.001089 -0.002909 -0.000038 0.026496 -0.146009 -0.000021 26 C -0.268133 0.000008 -0.000000 -0.002725 -0.000254 0.034257 27 C 0.196412 0.000011 -0.000000 0.002514 0.002489 0.082818 28 C 0.022385 0.000001 0.000000 -0.000493 0.000009 -0.001916 29 C -0.030254 -0.000005 -0.000000 0.006758 0.000849 0.036726 30 C -0.047391 0.000000 -0.000000 0.000493 0.000289 0.023822 31 C -0.012893 -0.000000 -0.000000 0.000102 0.000030 0.001905 32 H -0.173751 0.026148 -0.000069 -0.009979 -0.021999 0.013346 33 H -0.057614 0.002918 0.000008 0.022967 0.033804 -0.033285 34 H -0.075303 -0.032645 -0.000306 0.011344 0.087205 0.007498 35 H 0.004116 -0.000514 0.000053 -0.020372 -0.000718 -0.015946 36 H -0.008599 0.001326 -0.000805 0.007806 0.008965 0.004374 37 H 0.006425 -0.000833 -0.000007 0.003695 -0.001563 0.007465 38 H 0.003304 0.000054 0.000107 0.111951 -0.004421 -0.002884 39 H -0.003095 -0.001095 -0.004898 0.018853 -0.002289 0.003705 40 H 0.001676 -0.016394 -0.012164 0.000104 -0.002613 -0.000045 41 H 0.000215 0.000675 -0.010792 -0.000093 -0.002013 -0.000036 42 H 0.000802 0.007819 0.000016 -0.000730 -0.047854 0.000307 43 H -0.217798 -0.000113 -0.000000 -0.000280 -0.000299 0.008682 44 H -0.000077 -0.000067 -0.000030 0.001600 0.030092 -0.000102 45 H 0.017537 0.000003 -0.000000 0.000183 -0.000037 0.004984 46 H -0.009233 -0.000006 -0.000000 0.005003 -0.000683 0.009977 47 H -0.000250 -0.000000 0.000000 -0.000007 0.000001 -0.000241 48 H 0.001512 0.000000 0.000000 -0.000123 0.000002 -0.000447 7 8 9 10 11 12 1 S -0.014837 -0.000812 0.000051 -0.495829 0.378483 0.763101 2 F 0.001997 0.001188 0.000000 -0.106813 -0.089574 0.064263 3 F -0.000011 0.000108 0.000000 -0.000307 0.000436 0.001978 4 O 0.027161 -0.003001 -0.000000 0.395650 -0.180059 -0.065385 5 N 0.143195 0.030818 -0.000000 -0.029824 -0.125523 -0.775632 6 N 0.000225 -0.000107 0.000015 -0.131255 -0.252445 0.099307 7 N 7.192195 -0.010068 -0.000000 -0.118487 -0.115189 -0.392727 8 N -0.010068 6.986470 0.000000 -0.000565 0.003759 0.030313 9 N -0.000000 0.000000 6.939706 -0.000007 0.000017 0.000000 10 C -0.118487 -0.000565 -0.000007 13.716743 -1.403046 -3.104440 11 C -0.115189 0.003759 0.000017 -1.403046 8.475861 0.661434 12 C -0.392727 0.030313 0.000000 -3.104440 0.661434 14.387010 13 C 0.147937 -0.015911 -0.000001 2.295645 -1.486926 -2.228444 14 C -0.022891 0.000412 0.000000 0.114872 -0.370341 -0.009732 15 C -0.015866 0.002986 0.000021 -1.690249 0.822951 0.292668 16 C 0.103100 0.006409 -0.000000 -0.478631 -0.676056 -0.831842 17 C 0.168845 0.006864 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-0.000862 0.006516 34 H -0.001806 -0.007344 0.001667 -0.003679 0.000481 -0.035964 35 H -0.010576 0.008625 -0.003759 0.000123 0.000431 -0.000006 36 H -0.011902 0.001166 -0.002804 -0.001082 -0.001477 -0.000026 37 H 0.579636 -0.000662 0.000178 0.000106 -0.000177 -0.000026 38 H -0.000662 0.429031 -0.023916 -0.000395 0.000053 0.000878 39 H 0.000178 -0.023916 0.680584 0.002567 0.000012 -0.000139 40 H 0.000106 -0.000395 0.002567 0.658606 0.001537 0.000218 41 H -0.000177 0.000053 0.000012 0.001537 0.629777 -0.000052 42 H -0.000026 0.000878 -0.000139 0.000218 -0.000052 0.597072 43 H -0.001313 -0.000297 0.000055 -0.000004 0.000002 -0.000118 44 H 0.000020 -0.004957 -0.000329 -0.000014 0.000079 0.001359 45 H 0.000620 0.000118 -0.000007 -0.000000 -0.000000 0.000013 46 H 0.001000 -0.005925 0.000815 0.000002 -0.000020 -0.000020 47 H -0.000023 -0.000013 0.000000 -0.000000 0.000000 -0.000001 48 H 0.000001 0.000264 -0.000037 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.217798 -0.000077 0.017537 -0.009233 -0.000250 0.001512 2 F -0.000113 -0.000067 0.000003 -0.000006 -0.000000 0.000000 3 F -0.000000 -0.000030 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000280 0.001600 0.000183 0.005003 -0.000007 -0.000123 5 N -0.000299 0.030092 -0.000037 -0.000683 0.000001 0.000002 6 N 0.008682 -0.000102 0.004984 0.009977 -0.000241 -0.000447 7 N 0.000044 -0.053468 0.000036 -0.001569 -0.000003 0.000007 8 N -0.000008 -0.025415 -0.000000 -0.000050 -0.000000 0.000001 9 N -0.000020 -0.000000 0.000033 -0.000293 0.000053 0.000597 10 C 0.017803 0.011036 -0.006773 0.031454 0.000294 -0.002277 11 C -0.006794 0.000855 -0.002423 -0.007254 0.000207 0.000556 12 C -0.018534 -0.012118 0.006067 -0.014202 -0.000247 0.000998 13 C 0.007290 0.002498 -0.001074 0.008588 0.000039 -0.000404 14 C -0.007520 0.000381 0.000273 -0.000473 0.000022 0.000355 15 C -0.010432 0.000464 -0.004977 -0.041772 0.001825 0.005766 16 C 0.002227 0.001677 -0.000040 -0.000649 0.000003 0.000004 17 C 0.000659 0.002816 -0.000206 -0.000830 0.000001 -0.000055 18 C -0.189700 -0.000517 0.019175 -0.016118 -0.002691 -0.001348 19 C 0.000005 0.001603 0.000024 -0.000241 -0.000000 0.000007 20 C 0.000011 -0.000655 -0.000012 -0.000867 0.000000 0.000019 21 C -0.000644 -0.025636 0.000106 -0.000392 -0.000004 0.000011 22 C 0.584189 0.000017 -0.030949 0.014983 0.008393 -0.001469 23 C 0.000052 -0.000617 -0.000003 -0.000076 0.000000 -0.000002 24 C -0.064901 0.000071 -0.053753 -0.147931 0.034160 0.041525 25 C 0.000084 0.424090 0.000007 0.000141 0.000000 -0.000014 26 C 0.090969 -0.000040 0.394808 -0.000081 -0.014090 -0.003646 27 C -0.017360 -0.000121 0.004980 0.403946 -0.007837 -0.022401 28 C -0.032389 0.000010 0.027764 -0.022947 0.376392 0.021144 29 C 0.014781 0.000050 -0.019072 0.127870 0.012165 0.371147 30 C 0.013560 0.000007 -0.008693 0.014364 -0.007870 -0.008504 31 C 0.002268 0.000001 0.011409 0.022111 -0.079283 -0.083317 32 H 0.009337 -0.000014 -0.000376 -0.000900 0.000006 -0.000006 33 H -0.004757 -0.002993 -0.000358 -0.002348 0.000006 -0.000043 34 H 0.005108 0.002516 -0.000732 0.000236 0.000028 -0.000007 35 H -0.000123 -0.000038 -0.000006 -0.004204 0.000002 0.000185 36 H -0.000079 0.000001 -0.000033 -0.000088 0.000001 -0.000011 37 H -0.001313 0.000020 0.000620 0.001000 -0.000023 0.000001 38 H -0.000297 -0.004957 0.000118 -0.005925 -0.000013 0.000264 39 H 0.000055 -0.000329 -0.000007 0.000815 0.000000 -0.000037 40 H -0.000004 -0.000014 -0.000000 0.000002 -0.000000 0.000000 41 H 0.000002 0.000079 -0.000000 -0.000020 0.000000 0.000001 42 H -0.000118 0.001359 0.000013 -0.000020 -0.000001 0.000000 43 H 0.830508 0.000004 -0.041714 0.000269 0.002040 -0.000428 44 H 0.000004 0.621539 -0.000000 0.000071 0.000000 -0.000002 45 H -0.041714 -0.000000 0.678887 -0.001793 -0.010974 0.001792 46 H 0.000269 0.000071 -0.001793 0.680257 0.001509 -0.014085 47 H 0.002040 0.000000 -0.010974 0.001509 0.609377 -0.000610 48 H -0.000428 -0.000002 0.001792 -0.014085 -0.000610 0.607300 Mulliken charges: 1 1 S -0.464431 2 F -0.314743 3 F -0.338754 4 O -0.622409 5 N 0.364082 6 N -0.219501 7 N -0.444397 8 N -0.441227 9 N -0.294397 10 C 0.196356 11 C 0.028537 12 C -0.279559 13 C 0.176909 14 C -0.342513 15 C 0.901843 16 C 0.249899 17 C 0.015972 18 C -0.065748 19 C 0.009536 20 C -0.204203 21 C 0.339110 22 C 0.480788 23 C -0.217430 24 C 0.732703 25 C 0.237625 26 C -0.154627 27 C -0.058624 28 C -0.322692 29 C -0.431950 30 C 0.745129 31 C -0.659784 32 H 0.062416 33 H 0.160726 34 H 0.099156 35 H 0.060549 36 H 0.044407 37 H 0.070141 38 H 0.479447 39 H 0.050812 40 H 0.071537 41 H 0.067168 42 H 0.030806 43 H 0.025679 44 H 0.024354 45 H 0.015185 46 H -0.027545 47 H 0.077619 48 H 0.086044 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.464431 2 F -0.314743 3 F -0.338754 4 O -0.142961 5 N 0.364082 6 N -0.219501 7 N -0.444397 8 N -0.441227 9 N -0.294397 10 C 0.196356 11 C 0.090953 12 C -0.019677 13 C 0.176909 14 C -0.167416 15 C 0.901843 16 C 0.249899 17 C 0.066784 18 C -0.065748 19 C 0.081074 20 C -0.137035 21 C 0.369915 22 C 0.506467 23 C -0.217430 24 C 0.732703 25 C 0.261979 26 C -0.139442 27 C -0.086169 28 C -0.245074 29 C -0.345906 30 C 0.745129 31 C -0.659784 Electronic spatial extent (au): = 17417.8984 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3545 Y= -3.7760 Z= 5.9762 Tot= 8.8681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -266.0194 YY= -196.3639 ZZ= -170.1911 XY= -6.0720 XZ= 27.6235 YZ= -6.8651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1612 YY= 14.4942 ZZ= 40.6670 XY= -6.0720 XZ= 27.6235 YZ= -6.8651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -638.9625 YYY= -1.3079 ZZZ= -30.7234 XYY= 16.7979 XXY= -155.6627 XXZ= 250.3607 XZZ= -29.9816 YZZ= 14.1978 YYZ= -36.0530 XYZ= 27.3848 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27223.0900 YYYY= -3165.9304 ZZZZ= -1984.5530 XXXY= -860.5484 XXXZ= 1750.3132 YYYX= 389.6247 YYYZ= 26.6693 ZZZX= 56.0323 ZZZY= 147.7120 XXYY= -4071.8640 XXZZ= -3528.3116 YYZZ= -842.5109 XXYZ= 83.8513 YYXZ= 72.5913 ZZXY= -61.2859 N-N= 3.093865186494D+03 E-N=-1.039591854530D+04 KE= 1.790004237167D+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=acetonitrile)\\Ravuconazole_Conf ormer3D_COMPOUND_CID_467825_CAM_opt_acetonitrile_UV\\0,1\S,0,0.749649, -1.737941,2.564773\F,0,-3.544639,-1.105428,1.739101\F,0,-7.011482,-1.0 98884,-1.400478\O,0,-0.865903,0.262734,-1.275239\N,0,-2.119487,2.04216 1,0.699908\N,0,1.542337,-1.025951,0.240311\N,0,-1.828064,2.733502,-0.4 26742\N,0,-3.467421,3.763462,0.717561\N,0,8.635243,0.98254,-1.647774\C ,0,-1.555883,-0.220816,-0.145763\C,0,-0.890772,-1.571718,0.260212\C,0, -1.423052,0.804027,1.003888\C,0,-3.034768,-0.459537,-0.480195\C,0,-0.8 08134,-2.532763,-0.929649\C,0,0.475651,-1.396185,0.874093\C,0,-3.95909 2,-0.887678,0.468366\C,0,-3.52088,-0.258972,-1.771009\C,0,2.64855,-0.9 82192,1.065097\C,0,-5.295054,-1.110354,0.194646\C,0,-4.854979,-0.46900 5,-2.098538\C,0,-3.098921,2.670852,1.36374\C,0,2.405293,-1.335297,2.36 1206\C,0,-5.718681,-0.891059,-1.104441\C,0,3.945092,-0.56843,0.497722\ C,0,-2.664185,3.75292,-0.372068\C,0,5.124859,-0.624767,1.248464\C,0,4. 005611,-0.10678,-0.821246\C,0,6.331904,-0.226512,0.702573\C,0,5.208086 ,0.293106,-1.378252\C,0,6.378439,0.235673,-0.616631\C,0,7.627057,0.648 722,-1.187282\H,0,-1.534714,-2.012175,1.024941\H,0,-0.36633,1.031101,1 .151539\H,0,-1.839465,0.414431,1.93098\H,0,-0.151667,-2.126601,-1.6986 96\H,0,-1.796418,-2.698704,-1.362433\H,0,-0.410336,-3.496432,-0.604542 \H,0,-1.061026,1.216081,-1.354552\H,0,-2.822591,0.063488,-2.532722\H,0 ,-5.975501,-1.441978,0.968294\H,0,-5.224121,-0.311297,-3.104503\H,0,-3 .501182,2.30619,2.29801\H,0,3.091544,-1.375925,3.193261\H,0,-2.689528, 4.510422,-1.142449\H,0,5.10781,-0.988854,2.269033\H,0,3.093659,-0.0647 65,-1.403024\H,0,7.240092,-0.274586,1.291938\H,0,5.245,0.650997,-2.400 646\\Version=ES64L-G16RevA.03\HF=-1795.2127609\RMSD=3.846e-09\PG=C01 [ X(C22H17F2N5O1S1)]\\@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 1 days 11 hours 38 minutes 10.5 seconds. Elapsed time: 0 days 8 hours 55 minutes 5.5 seconds. File lengths (MBytes): RWF= 5041 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 14:33:52 2023.