Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-37033.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= 37035. 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_M06L_opt_acetonitrile_UV.chk ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=acet onitrile) ---------------------------------------------------------------------- 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=-53/1,2,3,8; 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_M06L_opt_acetonitrile_UV --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76194 -1.456 2.59036 F -3.56156 -1.04682 1.71923 F -6.94796 -0.99262 -1.5214 O -0.80781 0.39815 -1.19491 N -2.25677 1.99681 0.8669 N 1.60079 -1.02331 0.19613 N -2.03065 2.79069 -0.21534 N -3.93827 3.41015 0.84628 N 8.79428 0.58741 -1.73557 C -1.52385 -0.14581 -0.10597 C -0.84224 -1.50102 0.25046 C -1.42805 0.82945 1.08977 C -2.98593 -0.38678 -0.48495 C -0.76005 -2.41079 -0.97051 C 0.51735 -1.30915 0.85799 C -3.93932 -0.82401 0.43502 C -3.4394 -0.16329 -1.78687 C 2.6902 -0.89505 1.03012 C -5.27189 -1.03482 0.12172 C -4.7661 -0.36217 -2.1551 C -3.39994 2.37178 1.46966 C 2.41816 -1.09334 2.36503 C -5.66059 -0.79597 -1.18848 C 3.99843 -0.57651 0.45566 C -3.06845 3.61805 -0.17251 C 5.13832 -0.42654 1.26254 C 4.13193 -0.41477 -0.93266 C 6.36965 -0.12774 0.7073 C 5.35891 -0.11597 -1.50038 C 6.49098 0.03004 -0.68344 C 7.75549 0.3363 -1.26065 H -1.48091 -1.96999 1.00747 H -0.38812 1.15003 1.19954 H -1.75503 0.36903 2.02285 H -0.12009 -1.96563 -1.73375 H -1.75216 -2.57291 -1.39952 H -0.34317 -3.38184 -0.69466 H -1.06768 1.3343 -1.26373 H -2.71811 0.17129 -2.52477 H -5.97601 -1.36998 0.87287 H -5.10624 -0.1865 -3.1689 H -3.78354 1.87053 2.34773 H 3.09235 -1.05691 3.20888 H -3.18916 4.40355 -0.90532 H 5.06421 -0.54397 2.33912 H 3.25368 -0.5281 -1.55872 H 7.24296 -0.01451 1.34071 H 5.45096 0.00608 -2.57448 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794284 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155099 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115973 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718108 0.171288 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403554 -0.905316 45 1 0 5.064208 -0.543968 2.339122 46 1 0 3.253682 -0.528098 -1.558717 47 1 0 7.242963 -0.014512 1.340708 48 1 0 5.450960 0.006077 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899466 3.419449 6.053756 2.984335 0.000000 6 N 2.573567 5.382400 8.719631 3.123602 4.944875 7 N 5.805592 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557250 5.835109 4.799835 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440497 10 C 3.769826 2.880176 5.669350 1.412237 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371795 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372199 2.818296 5.004316 15 C 1.755708 4.177089 7.841719 2.980827 4.315692 16 C 5.210251 1.357032 3.592761 3.735869 3.312783 17 C 6.203424 3.617769 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114618 2.357873 4.143442 4.581921 21 C 5.764467 3.431507 5.731849 4.208838 1.345650 22 C 1.710372 6.014674 10.140946 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859034 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415670 6.486570 7.792072 27 C 4.985240 8.162213 11.110557 5.013046 7.061835 28 C 6.062721 10.024849 13.530479 7.443849 8.885619 29 C 6.297773 9.529276 12.338071 6.195648 8.250235 30 C 6.763726 10.391631 13.503821 7.325944 9.099167 31 C 8.182440 11.784237 14.765685 8.563775 10.369620 32 H 2.792864 2.384938 6.102383 3.303280 4.044404 33 H 3.169923 3.894482 7.417952 2.544573 2.078348 34 H 3.160365 2.315251 6.432915 3.354414 2.058551 35 H 4.442484 4.960947 6.900120 2.520074 5.199011 36 H 4.846371 3.915285 5.432175 3.124238 5.125779 37 H 3.965028 4.651575 7.072137 3.841154 5.918627 38 H 5.097770 4.559300 6.329192 0.973979 2.528329 39 H 6.397134 4.495187 4.500343 2.338638 3.879275 40 H 6.953924 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198076 2.599240 4.766018 5.401297 42 H 5.637912 2.992530 5.760323 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589620 44 H 7.884497 6.060819 6.605062 4.668828 3.130901 45 H 4.405046 8.662619 12.625256 6.917916 7.887943 46 H 4.927942 7.580336 10.212281 4.181627 6.528691 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038427 12.483573 6.420991 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124569 2.269319 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402395 10.471728 0.000000 11 C 2.489885 4.477505 5.836094 10.058248 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134710 11.886405 1.529507 14 C 2.976526 5.407413 6.876422 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878687 2.539501 16 C 5.548837 4.139090 4.254086 12.994161 2.566538 17 C 5.484106 3.630465 4.466747 12.256804 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602808 4.891211 13.600063 3.841608 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318872 6.444840 7.936767 7.764972 4.747957 23 C 7.395706 5.194957 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343107 4.069017 26 C 3.742656 7.995548 9.862956 4.835583 6.807059 27 C 2.837452 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022652 30 C 5.079090 8.969869 11.069534 2.592846 8.037531 31 C 6.469239 10.143237 12.273215 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272761 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494627 38 H 3.848403 2.036546 4.123305 9.901452 1.933710 39 H 5.242443 3.559116 4.831460 11.546911 2.716139 40 H 7.614853 5.836199 5.196410 15.126031 4.720002 41 H 7.550355 5.200613 5.515588 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264603 8.658298 7.724210 5.755656 44 H 7.321724 2.102269 2.148519 12.603777 4.910088 45 H 4.100910 8.245136 9.945264 5.638849 7.038428 46 H 2.461049 6.383038 8.545059 5.654548 5.008135 47 H 5.844815 9.812766 11.704393 3.497486 8.886342 48 H 4.853834 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524864 3.897455 3.047447 0.000000 15 C 1.501459 2.900333 3.863581 2.487722 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561667 3.647759 1.396625 3.591185 4.895318 18 C 3.667855 4.465131 5.896801 4.266641 2.218642 19 C 4.455977 4.380382 2.452261 4.841792 5.842315 20 C 4.741350 4.805388 2.441104 4.652800 6.155513 21 C 4.798632 2.532087 3.406112 5.983014 5.410047 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077813 5.074136 2.795742 5.164346 6.528274 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180392 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227045 6.045792 7.131983 5.283653 4.131765 28 C 7.355670 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325672 8.410757 6.556570 5.515998 30 C 7.549329 8.154406 9.488153 7.656207 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095863 2.801149 2.645557 2.150901 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642750 34 H 2.733433 1.090664 2.894044 4.204477 3.055639 35 H 2.162049 4.182766 3.502188 1.090987 2.748528 36 H 2.167796 4.228200 2.671662 1.092982 3.441523 37 H 2.163283 4.700648 3.999816 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741901 39 H 3.743980 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056529 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354412 7.007205 42 H 4.941370 2.866120 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337549 6.752518 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472198 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700668 6.854969 6.152408 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385041 2.785724 8.014958 0.000000 20 C 2.757824 1.391142 8.125638 2.427380 0.000000 21 C 3.402132 4.127123 6.924966 4.114127 4.741283 22 C 6.649441 7.239774 1.376703 8.010791 8.519381 23 C 2.366287 2.385799 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147622 25 C 4.567217 4.128238 7.414607 5.156640 4.759712 26 C 9.123937 9.107438 2.503359 10.490178 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981762 28 C 10.336041 10.121246 3.772444 11.691496 11.500140 29 C 9.523872 8.803101 3.759310 10.793022 10.149143 30 C 10.524805 9.993370 4.270601 11.838382 11.359643 31 C 11.873927 11.218382 5.693945 13.172070 12.572912 32 H 2.772136 3.861112 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699605 5.457700 5.719010 34 H 2.952236 4.199341 4.726885 4.237148 5.201588 35 H 4.537993 3.777442 4.084468 5.554296 4.932954 36 H 3.347812 2.966999 5.334127 4.131390 3.813415 37 H 4.555318 4.597675 4.284892 5.519713 5.551002 38 H 3.973711 2.853335 4.934914 5.020712 4.165436 39 H 3.352958 1.084761 6.559276 3.870448 2.148372 40 H 2.153576 3.868421 8.680632 1.082752 3.412943 41 H 3.841403 2.165386 8.883594 3.402243 1.083673 42 H 3.308062 4.620576 7.161969 3.951118 5.121112 43 H 7.562598 8.271626 2.221464 8.915802 9.539925 44 H 5.448550 4.657880 8.147882 5.913411 5.173084 45 H 9.206927 9.459390 2.733616 10.582659 10.810459 46 H 7.470061 6.706899 2.674744 8.704364 8.043638 47 H 11.248065 11.131791 4.647523 12.615404 12.512359 48 H 9.895629 8.926788 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404597 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113045 4.392573 12.197016 2.426398 10.192285 29 C 9.577448 4.954255 11.044867 2.426744 9.312707 30 C 10.389896 5.209895 12.190081 2.806825 10.223383 31 C 11.663678 6.608817 13.463969 4.230181 11.362725 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435213 5.188768 6.037583 4.135317 35 H 6.311294 4.899357 5.688812 4.866763 6.504447 36 H 5.949567 5.809697 4.298594 6.363690 6.447186 37 H 6.865292 4.714223 5.933427 5.295522 7.529824 38 H 3.739956 5.586808 5.063452 5.680927 3.226359 39 H 4.611132 7.203522 3.373346 7.386070 4.187608 40 H 4.581816 8.530249 2.162902 10.014640 5.867472 41 H 5.565296 9.384209 2.144957 9.807369 5.254102 42 H 1.081383 6.873567 4.810226 8.374185 3.149090 43 H 7.545237 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849563 1.081013 45 H 8.994406 2.702596 11.292864 2.164342 9.474743 46 H 7.864545 4.051346 8.925979 2.148186 7.686445 47 H 10.907905 5.048940 13.172287 3.409714 11.036779 48 H 10.014493 5.899607 11.226346 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414920 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404911 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423356 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236949 6.895099 6.474612 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685367 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284745 8.739640 7.524228 8.673953 37 H 6.527719 5.374631 7.590558 6.620330 7.638497 38 H 6.927982 5.495883 7.831753 6.592443 7.692279 39 H 8.742111 7.057003 9.650028 8.146785 9.392432 40 H 11.161097 10.312260 12.409100 11.648397 12.641516 41 H 11.164504 9.507712 12.112983 10.597557 11.862541 42 H 9.276511 8.867813 10.477181 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764434 10.700655 9.687607 10.624595 45 H 1.085500 3.404462 2.130790 3.874506 3.391320 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873967 2.147683 3.410570 1.084925 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061430 2.564596 1.776588 0.000000 35 H 8.218727 3.060422 4.287585 4.715482 0.000000 36 H 9.943749 2.496138 4.740886 4.513055 1.773174 37 H 8.929343 2.486969 4.912008 4.842232 1.770631 38 H 8.879430 4.030811 2.561922 3.493685 3.465308 39 H 10.550900 4.311898 4.500805 4.652688 3.455694 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013022 5.810846 6.567360 6.204317 5.485126 42 H 12.187018 4.674182 3.656003 2.544585 6.692942 43 H 6.607763 5.156997 4.584941 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822037 6.887347 6.744360 46 H 4.593724 5.575011 4.866905 6.222512 3.671441 47 H 2.674471 8.946558 7.720715 9.031956 8.214240 48 H 2.673212 8.048979 7.046036 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649124 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550392 5.269133 4.181269 43 H 6.856008 5.696110 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748266 4.555940 6.652982 45 H 8.034730 6.818873 7.355844 9.205078 11.167743 46 H 5.409717 4.672020 4.714835 6.089718 9.581676 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740582 6.970197 6.780476 8.170890 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571691 9.171287 2.215356 10.154922 0.000000 46 H 8.520423 8.398583 4.799545 8.139922 4.297837 47 H 13.147961 11.231706 4.669500 11.549594 2.454410 48 H 10.575671 10.629217 6.335630 9.837458 4.959396 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478941 4.305856 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): 0.2935736 0.0605606 0.0594173 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 3101.8977484362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.12D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.22D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3018 2449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 349. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1349 250. Error on total polarization charges = 0.01687 SCF Done: E(RM06L) = -1795.66342858 A.U. after 17 cycles NFock= 17 Conv=0.10D-07 -V/T= 2.0034 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 0.12446525D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3018 2449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 349. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1349 250. 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 1 was old state 2 New state 2 was old state 4 New state 3 was old state 1 New state 4 was old state 5 New state 5 was old state 3 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 12 New state 10 was old state 13 Iteration 2 Dimension 80 NMult 40 NNew 40 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 110 NMult 100 NNew 10 Iteration 6 Dimension 120 NMult 110 NNew 10 Iteration 7 Dimension 129 NMult 120 NNew 9 Iteration 8 Dimension 137 NMult 129 NNew 8 Iteration 9 Dimension 144 NMult 137 NNew 7 Iteration 10 Dimension 152 NMult 144 NNew 8 Iteration 11 Dimension 160 NMult 152 NNew 8 Iteration 12 Dimension 167 NMult 160 NNew 7 Iteration 13 Dimension 173 NMult 167 NNew 6 Iteration 14 Dimension 177 NMult 173 NNew 4 Iteration 15 Dimension 181 NMult 177 NNew 4 Iteration 16 Dimension 185 NMult 181 NNew 4 Iteration 17 Dimension 188 NMult 185 NNew 3 Iteration 18 Dimension 191 NMult 188 NNew 3 Iteration 19 Dimension 192 NMult 191 NNew 1 Iteration 20 Dimension 193 NMult 192 NNew 1 Convergence on energies, max DE= 7.52D-06. *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7033 -0.3608 0.8005 3.6723 0.3339 2 1.7164 0.3405 -0.6986 3.5501 0.3412 3 -0.5495 -0.1097 0.2532 0.3781 0.0389 4 -0.5067 0.0308 -0.2459 0.3181 0.0332 5 0.2914 -0.0556 0.1458 0.1092 0.0114 6 -0.1344 0.0738 -0.1123 0.0361 0.0039 7 0.2890 0.0900 -0.1127 0.1043 0.0114 8 0.3931 -0.1128 0.1899 0.2033 0.0227 9 0.3033 -0.0060 -0.1102 0.1042 0.0119 10 -0.4412 -0.0154 0.0923 0.2034 0.0234 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2215 0.0469 -0.1039 0.0620 0.3033 2 -0.2360 -0.0467 0.0960 0.0671 0.3103 3 0.0810 0.0163 -0.0372 0.0082 0.0354 4 0.0758 -0.0047 0.0370 0.0071 0.0304 5 -0.0438 0.0080 -0.0221 0.0025 0.0105 6 0.0208 -0.0113 0.0173 0.0009 0.0035 7 -0.0453 -0.0138 0.0176 0.0026 0.0104 8 -0.0631 0.0180 -0.0305 0.0052 0.0208 9 -0.0499 0.0006 0.0181 0.0028 0.0109 10 0.0729 0.0027 -0.0153 0.0056 0.0215 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1057 1.0103 0.6411 2 -0.0800 -0.9458 -0.6767 3 0.0439 0.2752 0.2247 4 -0.1885 0.4804 0.2125 5 0.0887 -0.2665 -0.0913 6 0.0100 0.0764 0.0538 7 0.0104 -0.1496 -0.1288 8 0.0929 -0.0485 -0.1074 9 -0.0321 -0.2213 -0.1306 10 -0.0698 0.3415 0.1533 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 3.3180 -0.1650 -0.2893 0.2523 -0.7422 0.1599 2 -3.3144 0.1617 0.2472 -0.2424 0.7588 -0.1364 3 1.2481 -0.0428 -0.1018 0.0921 -0.2841 0.0517 4 -0.0176 -0.0470 0.2049 -0.0441 -0.0254 -0.1091 5 0.0099 -0.0044 -0.1145 0.0506 -0.0105 0.0830 6 -0.1709 -0.0118 0.0027 0.0358 -0.1343 -0.0252 7 -0.6996 0.0422 0.0168 -0.0693 0.1605 -0.0309 8 0.7677 0.0386 -0.3051 0.0943 0.1198 0.1513 9 -0.3789 0.0022 0.0032 -0.0137 0.2011 0.0146 10 -0.0873 -0.0319 0.0400 -0.0589 -0.3103 -0.0056 <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 -27.7594 47.7903 1.4651 7.1653 89.21 2 -21.0107 23.0531 -11.1998 -3.0525 90.35 3 -6.1621 6.4451 -1.7817 -0.4995 90.58 4 8.7028 -29.5270 -18.4028 -13.0757 100.62 5 -2.5732 -9.8584 -5.5263 -5.9860 105.78 6 -1.8190 -0.0093 3.0191 0.3969 84.30 7 1.6669 -0.2634 -4.3568 -0.9845 93.94 8 -5.5318 -19.5434 10.4726 -4.8675 108.61 9 -5.8534 -2.5484 4.7672 -1.2116 93.69 10 0.7020 -17.9567 -9.4234 -8.8927 103.24 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) 1 127.3533 257.7531 -362.9435 7.3876 2 97.1561 227.7167 -334.3203 -3.1492 3 17.0593 21.3494 -40.2212 -0.6041 4 -67.5391 -10.4470 36.9432 -13.6810 5 -18.2681 -10.4761 9.4159 -6.4428 6 0.9514 -3.9861 4.2714 0.4123 7 -2.1309 9.5152 -10.2663 -0.9607 8 -25.8200 -3.8673 14.4231 -5.0881 9 6.8863 -0.9358 -10.1724 -1.4073 10 -21.7859 3.7075 -10.0052 -9.3612 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.3773 -0.0169 -0.0832 0.4773 0.3182 2 -0.4051 -0.0159 -0.0671 0.4880 0.3254 3 -0.0445 -0.0018 -0.0094 0.0557 0.0371 4 -0.0384 -0.0001 -0.0091 0.0477 0.0318 5 -0.0128 -0.0004 -0.0032 0.0164 0.0109 6 -0.0028 -0.0008 -0.0019 0.0056 0.0037 7 -0.0131 -0.0012 -0.0020 0.0163 0.0109 8 -0.0248 -0.0020 -0.0058 0.0326 0.0218 9 -0.0151 -0.0000 -0.0020 0.0171 0.0114 10 -0.0322 -0.0000 -0.0014 0.0336 0.0224 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.7115 eV 334.06 nm f=0.3339 =0.000 112 -> 114 0.38270 113 -> 114 0.58110 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.52703513 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 3.9229 eV 316.05 nm f=0.3412 =0.000 112 -> 114 0.58971 113 -> 114 -0.35652 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.2025 eV 295.02 nm f=0.0389 =0.000 111 -> 114 0.69329 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2637 eV 290.79 nm f=0.0332 =0.000 109 -> 114 0.22784 110 -> 114 0.36050 113 -> 115 0.53132 113 -> 117 0.13245 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2755 eV 289.99 nm f=0.0114 =0.000 109 -> 114 -0.15629 110 -> 114 0.60763 113 -> 115 -0.30199 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4249 eV 280.20 nm f=0.0039 =0.000 109 -> 114 -0.10191 113 -> 116 0.69572 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4671 eV 277.55 nm f=0.0114 =0.000 108 -> 114 0.69604 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.5661 eV 271.53 nm f=0.0227 =0.000 107 -> 114 -0.13355 109 -> 114 0.30026 113 -> 115 -0.21611 113 -> 117 0.53666 113 -> 119 0.15448 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.6830 eV 264.75 nm f=0.0119 =0.000 106 -> 114 0.57373 107 -> 114 0.35166 112 -> 115 -0.18912 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6899 eV 264.36 nm f=0.0234 =0.000 106 -> 114 0.21481 109 -> 114 -0.16188 112 -> 115 0.60591 113 -> 117 0.12114 113 -> 119 0.16413 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.57804 -24.53736 -24.53201 -18.98038 -14.27908 Alpha occ. eigenvalues -- -14.21815 -14.18609 -14.18491 -14.18267 -10.15765 Alpha occ. eigenvalues -- -10.15463 -10.14702 -10.12939 -10.12685 -10.11442 Alpha occ. eigenvalues -- -10.11191 -10.10396 -10.10319 -10.10264 -10.09175 Alpha occ. eigenvalues -- -10.09047 -10.08802 -10.08203 -10.08144 -10.08023 Alpha occ. eigenvalues -- -10.07574 -10.07563 -10.07445 -10.07057 -10.06973 Alpha occ. eigenvalues -- -10.04896 -7.93512 -5.84607 -5.84209 -5.83863 Alpha occ. eigenvalues -- -1.22601 -1.22302 -1.06213 -1.02043 -0.94359 Alpha occ. eigenvalues -- -0.89099 -0.88036 -0.85253 -0.84917 -0.82685 Alpha occ. eigenvalues -- -0.79898 -0.77722 -0.77262 -0.74715 -0.73984 Alpha occ. eigenvalues -- -0.73866 -0.71729 -0.70049 -0.64685 -0.63287 Alpha occ. eigenvalues -- -0.61237 -0.61110 -0.60628 -0.59950 -0.58141 Alpha occ. eigenvalues -- -0.57255 -0.55905 -0.54155 -0.53151 -0.51730 Alpha occ. eigenvalues -- -0.51530 -0.51049 -0.49266 -0.48944 -0.47295 Alpha occ. eigenvalues -- -0.47105 -0.45483 -0.44935 -0.44796 -0.43778 Alpha occ. eigenvalues -- -0.43689 -0.42902 -0.42442 -0.41801 -0.41382 Alpha occ. eigenvalues -- -0.40879 -0.40685 -0.40568 -0.40444 -0.39590 Alpha occ. eigenvalues -- -0.38710 -0.37963 -0.37779 -0.36843 -0.36466 Alpha occ. eigenvalues -- -0.35189 -0.35003 -0.34746 -0.34138 -0.33945 Alpha occ. eigenvalues -- -0.33883 -0.33687 -0.33352 -0.33267 -0.32430 Alpha occ. eigenvalues -- -0.31437 -0.30777 -0.28777 -0.28173 -0.27070 Alpha occ. eigenvalues -- -0.26841 -0.26724 -0.26002 -0.25770 -0.25303 Alpha occ. eigenvalues -- -0.25007 -0.23730 -0.21617 Alpha virt. eigenvalues -- -0.09614 -0.06525 -0.05389 -0.05007 -0.04387 Alpha virt. eigenvalues -- -0.04141 -0.02080 -0.01089 -0.00854 -0.00632 Alpha virt. eigenvalues -- -0.00362 -0.00215 0.00152 0.00506 0.00739 Alpha virt. eigenvalues -- 0.00972 0.01813 0.02008 0.02325 0.02555 Alpha virt. eigenvalues -- 0.02574 0.02892 0.03429 0.04041 0.04182 Alpha virt. eigenvalues -- 0.04591 0.04769 0.04907 0.05101 0.05654 Alpha virt. eigenvalues -- 0.05950 0.06212 0.06345 0.06639 0.06769 Alpha virt. eigenvalues -- 0.07225 0.07329 0.07773 0.08288 0.08620 Alpha virt. eigenvalues -- 0.08719 0.09078 0.09157 0.09301 0.09741 Alpha virt. eigenvalues -- 0.10166 0.10226 0.10297 0.10517 0.10767 Alpha virt. eigenvalues -- 0.11072 0.11233 0.11408 0.11642 0.11885 Alpha virt. eigenvalues -- 0.11998 0.12086 0.12107 0.12298 0.12422 Alpha virt. eigenvalues -- 0.12631 0.12744 0.13042 0.13072 0.13294 Alpha virt. eigenvalues -- 0.13595 0.13680 0.13800 0.14118 0.14216 Alpha virt. eigenvalues -- 0.14317 0.14707 0.14910 0.14993 0.15134 Alpha virt. eigenvalues -- 0.15721 0.15832 0.15986 0.16073 0.16171 Alpha virt. eigenvalues -- 0.16397 0.16547 0.16677 0.17031 0.17106 Alpha virt. eigenvalues -- 0.17530 0.17652 0.17914 0.18044 0.18140 Alpha virt. eigenvalues -- 0.18572 0.18812 0.19010 0.19099 0.19275 Alpha virt. eigenvalues -- 0.19410 0.19823 0.20036 0.20236 0.20349 Alpha virt. eigenvalues -- 0.20579 0.20796 0.21252 0.21497 0.21611 Alpha virt. eigenvalues -- 0.22004 0.22214 0.22521 0.22549 0.22878 Alpha virt. eigenvalues -- 0.22978 0.23327 0.23480 0.23612 0.23838 Alpha virt. eigenvalues -- 0.24022 0.24304 0.24630 0.24861 0.24890 Alpha virt. eigenvalues -- 0.25127 0.25291 0.25485 0.25556 0.25814 Alpha virt. eigenvalues -- 0.26003 0.26341 0.26522 0.26674 0.26770 Alpha virt. eigenvalues -- 0.27210 0.27369 0.27534 0.27735 0.27900 Alpha virt. eigenvalues -- 0.27949 0.28255 0.28460 0.28737 0.28818 Alpha virt. eigenvalues -- 0.29258 0.29566 0.29644 0.30129 0.30206 Alpha virt. eigenvalues -- 0.30536 0.30743 0.30810 0.30929 0.31600 Alpha virt. eigenvalues -- 0.31791 0.32162 0.32392 0.32659 0.32910 Alpha virt. eigenvalues -- 0.33097 0.33434 0.33817 0.34381 0.34491 Alpha virt. eigenvalues -- 0.34790 0.35023 0.35299 0.35649 0.35866 Alpha virt. eigenvalues -- 0.36234 0.36387 0.36562 0.36923 0.37163 Alpha virt. eigenvalues -- 0.37529 0.38182 0.38384 0.38652 0.38850 Alpha virt. eigenvalues -- 0.38966 0.39391 0.39781 0.40070 0.40240 Alpha virt. eigenvalues -- 0.40311 0.40658 0.40992 0.41220 0.41456 Alpha virt. eigenvalues -- 0.41787 0.42091 0.42647 0.42905 0.43218 Alpha virt. eigenvalues -- 0.43562 0.43922 0.44321 0.44574 0.44943 Alpha virt. eigenvalues -- 0.45407 0.45587 0.45937 0.46078 0.46294 Alpha virt. eigenvalues -- 0.46494 0.46759 0.47189 0.47710 0.48181 Alpha virt. eigenvalues -- 0.48778 0.48933 0.49099 0.49318 0.49521 Alpha virt. eigenvalues -- 0.50329 0.50688 0.51010 0.51462 0.51567 Alpha virt. eigenvalues -- 0.51772 0.52268 0.52570 0.52806 0.52942 Alpha virt. eigenvalues -- 0.53623 0.53967 0.54437 0.54574 0.54830 Alpha virt. eigenvalues -- 0.55066 0.55520 0.55987 0.56463 0.56554 Alpha virt. eigenvalues -- 0.56835 0.57136 0.57582 0.57896 0.58035 Alpha virt. eigenvalues -- 0.58264 0.58932 0.59415 0.59541 0.59806 Alpha virt. eigenvalues -- 0.60080 0.60450 0.60643 0.60692 0.61015 Alpha virt. eigenvalues -- 0.61760 0.61957 0.62380 0.62492 0.62780 Alpha virt. eigenvalues -- 0.63417 0.64081 0.64438 0.64567 0.64844 Alpha virt. eigenvalues -- 0.65354 0.65862 0.66060 0.66201 0.66569 Alpha virt. eigenvalues -- 0.66791 0.67230 0.67425 0.67652 0.68204 Alpha virt. eigenvalues -- 0.68378 0.68536 0.68957 0.69340 0.69619 Alpha virt. eigenvalues -- 0.70441 0.70852 0.71063 0.71554 0.71765 Alpha virt. eigenvalues -- 0.71893 0.72286 0.72510 0.72924 0.73255 Alpha virt. eigenvalues -- 0.73331 0.73845 0.74070 0.74439 0.74629 Alpha virt. eigenvalues -- 0.74942 0.75126 0.75422 0.75932 0.76156 Alpha virt. eigenvalues -- 0.76513 0.76909 0.76967 0.77665 0.77858 Alpha virt. eigenvalues -- 0.78170 0.78669 0.79498 0.79547 0.79788 Alpha virt. eigenvalues -- 0.80134 0.80507 0.80866 0.81322 0.81502 Alpha virt. eigenvalues -- 0.81861 0.82266 0.82562 0.82856 0.83092 Alpha virt. eigenvalues -- 0.83449 0.84038 0.84422 0.84505 0.84649 Alpha virt. eigenvalues -- 0.85639 0.85816 0.86149 0.86411 0.86894 Alpha virt. eigenvalues -- 0.87160 0.87448 0.87585 0.87711 0.88235 Alpha virt. eigenvalues -- 0.88832 0.89040 0.89593 0.89666 0.89936 Alpha virt. eigenvalues -- 0.90159 0.91078 0.91166 0.91686 0.91731 Alpha virt. eigenvalues -- 0.91960 0.92083 0.92569 0.92772 0.92847 Alpha virt. eigenvalues -- 0.93558 0.93854 0.94175 0.94205 0.94700 Alpha virt. eigenvalues -- 0.95522 0.95898 0.96162 0.96358 0.96505 Alpha virt. eigenvalues -- 0.96740 0.97294 0.97741 0.98124 0.98633 Alpha virt. eigenvalues -- 0.99125 0.99743 1.00026 1.00449 1.00606 Alpha virt. eigenvalues -- 1.01549 1.01670 1.02327 1.02826 1.03214 Alpha virt. eigenvalues -- 1.03407 1.04198 1.04452 1.04897 1.05325 Alpha virt. eigenvalues -- 1.05691 1.06227 1.06617 1.06963 1.07509 Alpha virt. eigenvalues -- 1.08308 1.08904 1.09179 1.09636 1.10500 Alpha virt. eigenvalues -- 1.10997 1.11341 1.11809 1.12208 1.12435 Alpha virt. eigenvalues -- 1.13547 1.13669 1.14742 1.15052 1.16020 Alpha virt. eigenvalues -- 1.16385 1.16724 1.16942 1.17168 1.17629 Alpha virt. eigenvalues -- 1.18519 1.18594 1.19612 1.19658 1.20424 Alpha virt. eigenvalues -- 1.20621 1.21656 1.21781 1.22110 1.22898 Alpha virt. eigenvalues -- 1.23317 1.23602 1.24163 1.25287 1.25608 Alpha virt. eigenvalues -- 1.26361 1.27120 1.27376 1.27820 1.28535 Alpha virt. eigenvalues -- 1.28809 1.29293 1.29448 1.30304 1.30624 Alpha virt. eigenvalues -- 1.30862 1.31450 1.32143 1.32977 1.33307 Alpha virt. eigenvalues -- 1.33623 1.34529 1.35241 1.35722 1.36463 Alpha virt. eigenvalues -- 1.37208 1.37279 1.38154 1.38790 1.39598 Alpha virt. eigenvalues -- 1.40375 1.40757 1.41344 1.41870 1.42810 Alpha virt. eigenvalues -- 1.43636 1.43725 1.44147 1.44571 1.45268 Alpha virt. eigenvalues -- 1.45487 1.46006 1.46681 1.47160 1.47585 Alpha virt. eigenvalues -- 1.47999 1.48345 1.48597 1.49393 1.51122 Alpha virt. eigenvalues -- 1.51763 1.52459 1.52796 1.53559 1.53859 Alpha virt. eigenvalues -- 1.54885 1.55621 1.55660 1.56236 1.57056 Alpha virt. eigenvalues -- 1.57817 1.58877 1.58949 1.59842 1.61095 Alpha virt. eigenvalues -- 1.61699 1.62409 1.62555 1.63650 1.64373 Alpha virt. eigenvalues -- 1.64739 1.65948 1.66629 1.67085 1.68374 Alpha virt. eigenvalues -- 1.69646 1.70135 1.70215 1.71804 1.72790 Alpha virt. eigenvalues -- 1.73883 1.74439 1.74958 1.75782 1.75961 Alpha virt. eigenvalues -- 1.76759 1.77446 1.79305 1.80068 1.81340 Alpha virt. eigenvalues -- 1.81630 1.82146 1.82845 1.83725 1.85201 Alpha virt. eigenvalues -- 1.85770 1.86038 1.86829 1.88482 1.89548 Alpha virt. eigenvalues -- 1.90378 1.90655 1.91363 1.92913 1.93285 Alpha virt. eigenvalues -- 1.93988 1.94727 1.95273 1.95996 1.97129 Alpha virt. eigenvalues -- 1.97722 1.98928 2.00263 2.00602 2.01249 Alpha virt. eigenvalues -- 2.01567 2.02220 2.03893 2.04650 2.06079 Alpha virt. eigenvalues -- 2.06173 2.07176 2.07916 2.08489 2.09342 Alpha virt. eigenvalues -- 2.10951 2.11546 2.12225 2.12401 2.12669 Alpha virt. eigenvalues -- 2.14279 2.14863 2.16854 2.17132 2.19172 Alpha virt. eigenvalues -- 2.20583 2.20685 2.21524 2.23099 2.24875 Alpha virt. eigenvalues -- 2.26188 2.27247 2.28021 2.28690 2.30201 Alpha virt. eigenvalues -- 2.31933 2.33088 2.33875 2.33929 2.34511 Alpha virt. eigenvalues -- 2.35080 2.36610 2.39856 2.40012 2.41746 Alpha virt. eigenvalues -- 2.42361 2.43278 2.44584 2.45084 2.47111 Alpha virt. eigenvalues -- 2.47896 2.48886 2.50620 2.51871 2.52742 Alpha virt. eigenvalues -- 2.53445 2.53995 2.55533 2.56272 2.57057 Alpha virt. eigenvalues -- 2.57812 2.58566 2.60638 2.61233 2.61649 Alpha virt. eigenvalues -- 2.62290 2.62744 2.64828 2.66265 2.68200 Alpha virt. eigenvalues -- 2.68964 2.69101 2.69752 2.71469 2.73387 Alpha virt. eigenvalues -- 2.75754 2.77436 2.80313 2.80482 2.80880 Alpha virt. eigenvalues -- 2.81455 2.83217 2.83576 2.84383 2.85632 Alpha virt. eigenvalues -- 2.86909 2.88418 2.89359 2.90069 2.90428 Alpha virt. eigenvalues -- 2.90784 2.91870 2.93216 2.93891 2.94611 Alpha virt. eigenvalues -- 2.95020 2.95453 2.96109 2.96862 2.97711 Alpha virt. eigenvalues -- 2.99113 2.99315 3.00024 3.01056 3.02177 Alpha virt. eigenvalues -- 3.02977 3.03421 3.03771 3.05069 3.05834 Alpha virt. eigenvalues -- 3.08064 3.09012 3.10743 3.11887 3.12639 Alpha virt. eigenvalues -- 3.13087 3.14335 3.15126 3.15186 3.16067 Alpha virt. eigenvalues -- 3.17367 3.18137 3.18867 3.19011 3.20418 Alpha virt. eigenvalues -- 3.21040 3.22851 3.23053 3.24095 3.24700 Alpha virt. eigenvalues -- 3.25212 3.26908 3.27413 3.27983 3.29720 Alpha virt. eigenvalues -- 3.30138 3.31950 3.33581 3.34405 3.34943 Alpha virt. eigenvalues -- 3.35521 3.36709 3.37812 3.38457 3.38884 Alpha virt. eigenvalues -- 3.38938 3.39785 3.40680 3.41347 3.42374 Alpha virt. eigenvalues -- 3.42757 3.43726 3.44637 3.44996 3.45591 Alpha virt. eigenvalues -- 3.45834 3.47223 3.47327 3.47615 3.48340 Alpha virt. eigenvalues -- 3.48619 3.49481 3.50046 3.50289 3.50600 Alpha virt. eigenvalues -- 3.51168 3.51344 3.52934 3.53364 3.53714 Alpha virt. eigenvalues -- 3.53967 3.54680 3.54843 3.56078 3.57407 Alpha virt. eigenvalues -- 3.57657 3.59063 3.59668 3.59880 3.60358 Alpha virt. eigenvalues -- 3.61103 3.61856 3.62545 3.63030 3.63540 Alpha virt. eigenvalues -- 3.64069 3.64299 3.65050 3.65794 3.66384 Alpha virt. eigenvalues -- 3.67256 3.67490 3.68606 3.69067 3.69828 Alpha virt. eigenvalues -- 3.69937 3.70562 3.71023 3.71268 3.71999 Alpha virt. eigenvalues -- 3.72505 3.73148 3.73300 3.74307 3.75206 Alpha virt. eigenvalues -- 3.75857 3.75899 3.76767 3.78026 3.78685 Alpha virt. eigenvalues -- 3.79277 3.80419 3.80759 3.81044 3.81871 Alpha virt. eigenvalues -- 3.82116 3.82262 3.83907 3.85036 3.85717 Alpha virt. eigenvalues -- 3.86636 3.87291 3.88234 3.88870 3.89378 Alpha virt. eigenvalues -- 3.90193 3.90796 3.91541 3.92419 3.92736 Alpha virt. eigenvalues -- 3.94394 3.95170 3.96334 3.96710 3.97624 Alpha virt. eigenvalues -- 3.98632 4.00388 4.01069 4.02858 4.03897 Alpha virt. eigenvalues -- 4.05146 4.05736 4.06822 4.08748 4.11291 Alpha virt. eigenvalues -- 4.11923 4.12796 4.13511 4.13925 4.14642 Alpha virt. eigenvalues -- 4.15733 4.16136 4.17584 4.18076 4.19442 Alpha virt. eigenvalues -- 4.20407 4.21376 4.23193 4.23936 4.24740 Alpha virt. eigenvalues -- 4.26630 4.27666 4.28619 4.29610 4.30652 Alpha virt. eigenvalues -- 4.31481 4.33138 4.34235 4.37857 4.40966 Alpha virt. eigenvalues -- 4.47149 4.47339 4.49769 4.53164 4.60912 Alpha virt. eigenvalues -- 4.61302 4.62250 4.64959 4.65780 4.67200 Alpha virt. eigenvalues -- 4.70592 4.77924 4.79361 4.82075 4.88779 Alpha virt. eigenvalues -- 4.90023 4.90409 4.92291 4.92677 4.95724 Alpha virt. eigenvalues -- 4.96101 5.04997 5.11122 5.12534 5.12763 Alpha virt. eigenvalues -- 5.13977 5.15218 5.17450 5.19482 5.20207 Alpha virt. eigenvalues -- 5.20576 5.23432 5.25330 5.27412 5.27478 Alpha virt. eigenvalues -- 5.33364 5.34769 5.36906 5.39357 5.40332 Alpha virt. eigenvalues -- 5.42550 5.45397 5.49668 5.50661 5.57171 Alpha virt. eigenvalues -- 5.63394 5.66891 5.68990 5.75903 5.76764 Alpha virt. eigenvalues -- 5.82563 5.86543 6.03236 6.04947 6.46497 Alpha virt. eigenvalues -- 6.58077 6.61133 6.74025 6.87962 6.98857 Alpha virt. eigenvalues -- 7.14770 7.24245 7.35196 7.42003 7.65265 Alpha virt. eigenvalues -- 8.19991 8.23378 8.26321 8.27732 8.28442 Alpha virt. eigenvalues -- 8.30864 8.31259 8.33537 8.36318 8.42552 Alpha virt. eigenvalues -- 8.44699 8.44976 8.45661 8.47951 8.49708 Alpha virt. eigenvalues -- 8.52948 8.53215 8.54783 8.55412 8.56121 Alpha virt. eigenvalues -- 8.57935 8.58233 8.59465 8.59925 8.61830 Alpha virt. eigenvalues -- 8.62490 8.63853 8.66720 8.68193 8.68374 Alpha virt. eigenvalues -- 8.69576 8.71198 8.71484 8.72391 8.73601 Alpha virt. eigenvalues -- 8.74952 8.76833 8.79043 8.80114 8.80693 Alpha virt. eigenvalues -- 8.82217 8.82879 8.85420 8.85967 8.88624 Alpha virt. eigenvalues -- 8.89474 8.92318 8.94931 8.97499 8.97663 Alpha virt. eigenvalues -- 8.98679 9.17804 9.23921 9.33525 9.34659 Alpha virt. eigenvalues -- 9.37707 9.44134 9.44998 9.70870 9.76247 Alpha virt. eigenvalues -- 9.97330 10.00478 17.52345 17.94620 18.03148 Alpha virt. eigenvalues -- 23.83862 23.87060 24.01272 24.07386 24.11523 Alpha virt. eigenvalues -- 24.13863 24.14991 24.15994 24.17179 24.19185 Alpha virt. eigenvalues -- 24.20263 24.20274 24.22366 24.24677 24.29020 Alpha virt. eigenvalues -- 24.29885 24.31433 24.32746 24.34574 24.38609 Alpha virt. eigenvalues -- 24.38844 24.42515 35.80503 35.82128 35.93015 Alpha virt. eigenvalues -- 35.97433 36.05994 50.43891 67.20682 67.26860 Alpha virt. eigenvalues -- 190.05796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 21.235166 -0.005873 0.000024 0.008123 -0.106237 -0.079105 2 F -0.005873 9.317204 -0.001341 -0.001337 -0.029073 0.000270 3 F 0.000024 -0.001341 9.381454 0.000033 0.000413 -0.000002 4 O 0.008123 -0.001337 0.000033 8.576007 -0.062606 -0.010544 5 N -0.106237 -0.029073 0.000413 -0.062606 6.682646 -0.003809 6 N -0.079105 0.000270 -0.000002 -0.010544 -0.003809 7.653958 7 N -0.013048 0.001278 -0.000003 0.047961 0.086890 0.003897 8 N -0.002167 0.002537 0.000204 -0.002895 -0.042555 -0.000365 9 N 0.000064 -0.000000 0.000000 -0.000000 0.000000 -0.000017 10 C -0.491214 -0.144903 -0.001175 0.211682 0.092630 0.039508 11 C 0.638536 -0.089125 0.001433 -0.073196 -0.121162 -0.517226 12 C 1.374787 0.114936 0.002176 0.124431 -1.105120 0.180137 13 C -0.402984 -0.095336 0.004702 -0.155606 0.182891 0.097999 14 C -0.371334 0.016708 -0.000703 0.087788 -0.024749 0.150932 15 C -4.037230 0.037388 0.000041 0.113616 -0.064146 -0.297515 16 C -0.299691 0.105357 -0.008170 0.004988 0.227289 0.044683 17 C -0.046363 0.010564 -0.089148 -0.236583 0.242170 -0.034882 18 C 4.329211 0.004520 -0.000002 -0.053455 -0.062822 0.073728 19 C -0.009853 0.084381 -0.158915 0.015448 0.102132 -0.001831 20 C 0.016360 -0.011736 -0.118537 0.001547 -0.026734 -0.010791 21 C 0.034887 -0.034283 -0.003406 -0.037971 0.364160 0.007325 22 C -4.296389 -0.003236 -0.000001 0.014495 0.018250 0.181617 23 C -0.018799 0.045793 0.365227 0.005114 0.035026 0.000870 24 C 0.577365 0.000223 -0.000000 -0.021968 0.000433 -0.116132 25 C -0.000766 0.000829 0.000163 0.020526 -0.030547 0.002105 26 C -0.438158 0.000051 -0.000000 -0.003964 -0.002935 0.031451 27 C 0.422683 -0.000036 0.000000 0.011004 -0.000043 0.125188 28 C 0.008666 0.000002 0.000000 -0.000962 -0.000295 -0.007082 29 C 0.002407 -0.000005 0.000000 0.009143 -0.000288 -0.015317 30 C -0.067959 0.000001 -0.000000 0.000505 0.000012 0.041624 31 C -0.019843 0.000000 -0.000000 0.000093 0.000006 0.006593 32 H -0.290167 0.029107 -0.000074 -0.013869 -0.028132 -0.011427 33 H -0.078432 0.003547 -0.000032 0.033529 0.012502 -0.018795 34 H -0.214664 -0.042221 -0.000120 0.005401 0.192125 0.007939 35 H 0.005670 -0.000716 0.000071 -0.005682 0.002311 -0.004611 36 H -0.044247 0.000036 -0.001289 0.001483 0.009083 0.022589 37 H 0.021544 -0.000035 0.000010 0.005441 -0.003197 0.005407 38 H 0.008266 -0.000970 0.000106 0.104260 0.001912 -0.002347 39 H -0.008744 0.001430 -0.003924 0.018028 0.004545 0.005207 40 H 0.001778 -0.021324 -0.012502 -0.000250 0.000263 -0.000043 41 H 0.000280 0.000219 -0.015893 -0.000812 -0.003383 -0.000105 42 H 0.004437 0.005554 -0.000191 -0.000702 -0.029908 0.000001 43 H -0.257192 -0.000121 -0.000000 0.000052 -0.001082 -0.018366 44 H -0.000057 -0.000119 -0.000050 0.001275 0.029258 0.000087 45 H 0.002295 0.000005 0.000000 0.000013 0.000073 0.015450 46 H 0.000820 0.000012 -0.000000 0.004307 -0.000913 0.001757 47 H 0.001759 -0.000000 -0.000000 -0.000003 -0.000000 -0.001454 48 H 0.001003 -0.000000 0.000000 -0.000180 0.000018 -0.000318 7 8 9 10 11 12 1 S -0.013048 -0.002167 0.000064 -0.491214 0.638536 1.374787 2 F 0.001278 0.002537 -0.000000 -0.144903 -0.089125 0.114936 3 F -0.000003 0.000204 0.000000 -0.001175 0.001433 0.002176 4 O 0.047961 -0.002895 -0.000000 0.211682 -0.073196 0.124431 5 N 0.086890 -0.042555 0.000000 0.092630 -0.121162 -1.105120 6 N 0.003897 -0.000365 -0.000017 0.039508 -0.517226 0.180137 7 N 7.321030 0.021625 -0.000000 -0.119494 -0.102071 -0.518223 8 N 0.021625 6.787243 0.000000 0.014494 -0.000865 0.041337 9 N -0.000000 0.000000 6.445289 -0.000005 0.000022 -0.000000 10 C -0.119494 0.014494 -0.000005 14.433756 -1.615058 -3.030825 11 C -0.102071 -0.000865 0.000022 -1.615058 11.461505 -0.184527 12 C -0.518223 0.041337 -0.000000 -3.030825 -0.184527 17.832365 13 C 0.198540 0.017992 -0.000001 2.037390 -2.381140 -2.134293 14 C 0.007115 0.000892 0.000004 0.171449 -0.900294 -0.277968 15 C -0.015356 0.003446 0.000071 -1.833741 0.931003 -0.573591 16 C 0.097154 0.019254 -0.000000 -0.979442 -1.327322 -0.951767 17 C 0.077895 -0.000550 0.000000 -0.580314 -0.093881 -2.075027 18 C -0.028028 -0.001482 -0.000131 -0.895334 1.171248 0.571852 19 C -0.035589 -0.015456 0.000000 -0.665558 0.294461 -0.304678 20 C -0.025149 -0.008508 0.000000 -0.017531 0.374572 0.190498 21 C -0.065251 0.286868 -0.000000 0.009948 -0.184002 -0.725285 22 C 0.017476 0.000574 0.000550 0.259769 -0.973924 -0.464490 23 C 0.052219 0.008257 -0.000000 -0.733435 -0.281758 -0.413300 24 C -0.003807 0.000020 0.044433 -0.055892 0.105197 0.002203 25 C 0.274980 0.344537 -0.000000 -0.025865 0.019068 0.091758 26 C -0.000606 0.000006 0.002196 -0.062993 0.012767 0.037171 27 C 0.001421 -0.000146 -0.016169 0.034349 0.031854 0.016331 28 C -0.000287 0.000001 -0.021749 -0.016647 0.020654 0.012830 29 C 0.001563 -0.000015 0.015012 0.005274 -0.034354 -0.015304 30 C 0.000277 -0.000001 0.559204 0.014305 -0.013163 -0.002599 31 C 0.000038 0.000000 0.097682 0.002920 -0.007519 -0.000956 32 H -0.002736 0.001391 -0.000000 -0.481574 0.384414 0.018733 33 H 0.026808 0.011282 -0.000002 0.258407 0.015551 -0.120937 34 H 0.077925 -0.006897 0.000000 -0.119733 0.062444 -0.515532 35 H 0.000516 -0.000015 -0.000000 0.063865 -0.034373 -0.008529 36 H 0.003186 0.000033 0.000000 0.032989 -0.176859 -0.102867 37 H -0.000241 -0.000020 0.000000 -0.021092 -0.004340 0.020096 38 H 0.056427 0.000679 0.000000 0.090539 -0.127431 -0.111753 39 H -0.019171 0.000610 -0.000000 -0.011191 0.070866 -0.044338 40 H -0.003150 -0.000522 0.000000 0.013196 0.003024 0.003972 41 H -0.001212 0.000586 0.000000 0.043774 -0.008075 0.010262 42 H -0.009914 0.010435 -0.000000 0.012097 -0.000125 0.090067 43 H 0.000227 0.000030 0.000037 -0.015578 0.005556 -0.005378 44 H -0.038280 -0.004116 -0.000000 -0.004890 -0.001620 0.018976 45 H -0.000037 -0.000005 -0.000528 0.004057 -0.004283 0.002400 46 H 0.000117 -0.000020 -0.000462 -0.004255 -0.011722 0.008760 47 H -0.000000 0.000000 -0.000477 -0.000325 0.000207 -0.000079 48 H -0.000028 0.000000 -0.000781 -0.000299 -0.000037 -0.000119 13 14 15 16 17 18 1 S -0.402984 -0.371334 -4.037230 -0.299691 -0.046363 4.329211 2 F -0.095336 0.016708 0.037388 0.105357 0.010564 0.004520 3 F 0.004702 -0.000703 0.000041 -0.008170 -0.089148 -0.000002 4 O -0.155606 0.087788 0.113616 0.004988 -0.236583 -0.053455 5 N 0.182891 -0.024749 -0.064146 0.227289 0.242170 -0.062822 6 N 0.097999 0.150932 -0.297515 0.044683 -0.034882 0.073728 7 N 0.198540 0.007115 -0.015356 0.097154 0.077895 -0.028028 8 N 0.017992 0.000892 0.003446 0.019254 -0.000550 -0.001482 9 N -0.000001 0.000004 0.000071 -0.000000 0.000000 -0.000131 10 C 2.037390 0.171449 -1.833741 -0.979442 -0.580314 -0.895334 11 C -2.381140 -0.900294 0.931003 -1.327322 -0.093881 1.171248 12 C -2.134293 -0.277968 -0.573591 -0.951767 -2.075027 0.571852 13 C 10.142609 0.288194 -1.111141 1.648696 0.142483 -0.713250 14 C 0.288194 7.560975 -0.185137 0.299625 -0.275148 -0.577848 15 C -1.111141 -0.185137 15.968574 -0.301646 -0.361785 -5.718528 16 C 1.648696 0.299625 -0.301646 11.588570 -0.110822 -0.291299 17 C 0.142483 -0.275148 -0.361785 -0.110822 8.792411 0.106692 18 C -0.713250 -0.577848 -5.718528 -0.291299 0.106692 15.149516 19 C -1.629710 -0.017579 0.345386 -3.675313 0.364108 0.050895 20 C -1.108739 -0.151305 0.065979 -0.712023 -0.348068 0.032388 21 C 0.142704 -0.009827 -0.136246 -0.160061 0.113312 0.037491 22 C 0.386406 0.194431 2.691725 0.228092 -0.057524 -6.868229 23 C 0.089194 -0.011910 -0.084769 0.112268 0.027918 -0.018551 24 C -0.040752 -0.004316 -0.514726 -0.006894 -0.004561 1.305525 25 C 0.005983 -0.003172 0.011843 0.001373 -0.046969 -0.004579 26 C -0.005650 -0.018391 -0.904791 0.001068 -0.002565 -0.313152 27 C -0.037173 -0.067857 -0.455004 -0.012356 0.018083 0.474119 28 C -0.002526 -0.000457 -0.006793 -0.000876 -0.000674 0.012822 29 C 0.000745 -0.013371 -0.099897 0.001965 0.003198 -0.025981 30 C 0.001235 -0.005506 -0.066177 0.000207 0.000342 -0.555040 31 C 0.000812 -0.000409 0.021502 0.000090 -0.000074 0.134069 32 H -0.187394 -0.113515 0.390291 -0.035316 -0.030451 0.001826 33 H 0.042699 -0.032751 0.090386 0.015247 0.051335 0.008997 34 H 0.102591 0.092108 0.243530 0.212166 -0.004647 -0.250098 35 H 0.036696 0.309163 -0.047081 0.004714 0.026482 -0.021710 36 H 0.109443 0.512780 -0.129878 0.096305 0.072041 -0.032064 37 H -0.020987 0.373791 -0.008013 -0.013668 -0.009990 -0.005119 38 H 0.058410 -0.012074 -0.061521 -0.000434 0.115383 -0.021293 39 H 0.016105 0.025494 0.001920 -0.018468 0.294194 0.002478 40 H 0.025213 0.002099 -0.002476 -0.007393 0.003192 0.000571 41 H -0.006622 0.004382 0.001342 -0.008530 -0.002479 0.000158 42 H -0.002635 -0.001673 -0.005278 0.007122 0.004074 0.004145 43 H 0.008595 -0.004570 0.078198 0.005690 -0.002105 -0.242017 44 H -0.000203 0.000211 -0.000402 0.002561 0.000411 -0.000371 45 H -0.000819 0.000512 -0.036558 -0.000327 0.000271 0.050321 46 H 0.002722 -0.010204 -0.052376 0.000431 -0.000181 0.029587 47 H 0.000035 0.000032 0.006749 0.000011 -0.000016 0.013662 48 H -0.000131 0.001463 0.008926 -0.000015 -0.000145 0.007828 19 20 21 22 23 24 1 S -0.009853 0.016360 0.034887 -4.296389 -0.018799 0.577365 2 F 0.084381 -0.011736 -0.034283 -0.003236 0.045793 0.000223 3 F -0.158915 -0.118537 -0.003406 -0.000001 0.365227 -0.000000 4 O 0.015448 0.001547 -0.037971 0.014495 0.005114 -0.021968 5 N 0.102132 -0.026734 0.364160 0.018250 0.035026 0.000433 6 N -0.001831 -0.010791 0.007325 0.181617 0.000870 -0.116132 7 N -0.035589 -0.025149 -0.065251 0.017476 0.052219 -0.003807 8 N -0.015456 -0.008508 0.286868 0.000574 0.008257 0.000020 9 N 0.000000 0.000000 -0.000000 0.000550 -0.000000 0.044433 10 C -0.665558 -0.017531 0.009948 0.259769 -0.733435 -0.055892 11 C 0.294461 0.374572 -0.184002 -0.973924 -0.281758 0.105197 12 C -0.304678 0.190498 -0.725285 -0.464490 -0.413300 0.002203 13 C -1.629710 -1.108739 0.142704 0.386406 0.089194 -0.040752 14 C -0.017579 -0.151305 -0.009827 0.194431 -0.011910 -0.004316 15 C 0.345386 0.065979 -0.136246 2.691725 -0.084769 -0.514726 16 C -3.675313 -0.712023 -0.160061 0.228092 0.112268 -0.006894 17 C 0.364108 -0.348068 0.113312 -0.057524 0.027918 -0.004561 18 C 0.050895 0.032388 0.037491 -6.868229 -0.018551 1.305525 19 C 11.597383 -0.668603 0.060449 0.001121 -0.254951 0.002434 20 C -0.668603 8.610538 0.067629 -0.015370 0.075651 -0.000878 21 C 0.060449 0.067629 6.240849 -0.020932 0.054321 0.001299 22 C 0.001121 -0.015370 -0.020932 15.394628 0.008277 -1.463303 23 C -0.254951 0.075651 0.054321 0.008277 7.387733 -0.000569 24 C 0.002434 -0.000878 0.001299 -1.463303 -0.000569 8.450337 25 C 0.069479 -0.072394 -0.418001 0.004831 0.000542 -0.000672 26 C 0.000946 -0.000148 0.000716 1.067041 -0.000139 0.105096 27 C -0.001192 0.002859 0.001494 -1.687459 0.000162 0.761495 28 C 0.000013 -0.000011 0.000125 -0.926123 -0.000014 -1.294707 29 C -0.000040 0.000092 -0.000304 0.437012 0.000089 -0.752774 30 C -0.000022 -0.000023 0.000025 0.020444 0.000013 0.302825 31 C -0.000002 -0.000012 -0.000002 0.001565 0.000001 -1.727956 32 H 0.192671 0.029602 -0.018593 0.182885 0.005305 -0.002413 33 H -0.024845 -0.012386 -0.045314 -0.054424 0.012427 0.016275 34 H 0.019610 -0.016844 -0.058390 0.162691 0.023764 -0.013610 35 H -0.010159 0.006212 -0.000536 0.001693 0.002587 -0.015343 36 H -0.024833 -0.036853 0.000975 0.004566 0.036764 -0.000847 37 H 0.001618 0.003731 0.000380 -0.022795 -0.001524 0.002403 38 H -0.031030 0.046956 0.049086 0.000334 0.019113 -0.000645 39 H 0.055849 -0.144577 -0.010574 0.002824 -0.018789 -0.000510 40 H 0.412365 -0.014602 0.004762 -0.000618 -0.129624 0.000001 41 H 0.000646 0.337430 0.000553 0.000010 -0.045418 0.000024 42 H -0.030732 0.009636 0.342683 -0.002968 -0.001509 0.000090 43 H 0.000463 -0.000208 -0.001263 0.618692 0.000122 -0.109299 44 H 0.005390 -0.002669 -0.041204 0.000198 -0.002465 -0.000015 45 H -0.000012 0.000019 0.000167 -0.058899 -0.000004 -0.014175 46 H -0.000178 -0.000048 0.000156 0.039914 0.000072 -0.063881 47 H 0.000000 -0.000001 -0.000005 0.017209 0.000000 0.072683 48 H 0.000003 -0.000012 -0.000007 0.000910 -0.000003 0.058698 25 26 27 28 29 30 1 S -0.000766 -0.438158 0.422683 0.008666 0.002407 -0.067959 2 F 0.000829 0.000051 -0.000036 0.000002 -0.000005 0.000001 3 F 0.000163 -0.000000 0.000000 0.000000 0.000000 -0.000000 4 O 0.020526 -0.003964 0.011004 -0.000962 0.009143 0.000505 5 N -0.030547 -0.002935 -0.000043 -0.000295 -0.000288 0.000012 6 N 0.002105 0.031451 0.125188 -0.007082 -0.015317 0.041624 7 N 0.274980 -0.000606 0.001421 -0.000287 0.001563 0.000277 8 N 0.344537 0.000006 -0.000146 0.000001 -0.000015 -0.000001 9 N -0.000000 0.002196 -0.016169 -0.021749 0.015012 0.559204 10 C -0.025865 -0.062993 0.034349 -0.016647 0.005274 0.014305 11 C 0.019068 0.012767 0.031854 0.020654 -0.034354 -0.013163 12 C 0.091758 0.037171 0.016331 0.012830 -0.015304 -0.002599 13 C 0.005983 -0.005650 -0.037173 -0.002526 0.000745 0.001235 14 C -0.003172 -0.018391 -0.067857 -0.000457 -0.013371 -0.005506 15 C 0.011843 -0.904791 -0.455004 -0.006793 -0.099897 -0.066177 16 C 0.001373 0.001068 -0.012356 -0.000876 0.001965 0.000207 17 C -0.046969 -0.002565 0.018083 -0.000674 0.003198 0.000342 18 C -0.004579 -0.313152 0.474119 0.012822 -0.025981 -0.555040 19 C 0.069479 0.000946 -0.001192 0.000013 -0.000040 -0.000022 20 C -0.072394 -0.000148 0.002859 -0.000011 0.000092 -0.000023 21 C -0.418001 0.000716 0.001494 0.000125 -0.000304 0.000025 22 C 0.004831 1.067041 -1.687459 -0.926123 0.437012 0.020444 23 C 0.000542 -0.000139 0.000162 -0.000014 0.000089 0.000013 24 C -0.000672 0.105096 0.761495 -1.294707 -0.752774 0.302825 25 C 5.352135 -0.000146 0.000599 -0.000063 0.000475 0.000036 26 C -0.000146 7.933615 -0.786298 -0.575841 0.093531 -0.019518 27 C 0.000599 -0.786298 7.447313 0.483139 -0.485153 -0.276608 28 C -0.000063 -0.575841 0.483139 10.312994 -2.578722 0.044022 29 C 0.000475 0.093531 -0.485153 -2.578722 9.578884 0.371085 30 C 0.000036 -0.019518 -0.276608 0.044022 0.371085 10.683838 31 C 0.000003 -0.405117 0.072704 0.788588 -0.357537 -6.358526 32 H 0.000450 0.015383 -0.014429 -0.001930 0.002059 -0.000261 33 H -0.002619 -0.011491 0.006321 -0.000746 -0.001605 0.001333 34 H -0.004275 -0.006082 -0.002752 -0.002178 0.002398 0.000189 35 H 0.000701 -0.000841 0.011828 0.000078 0.002156 0.000897 36 H -0.001809 -0.000985 -0.000517 -0.000250 0.000066 0.000004 37 H -0.000310 0.000981 0.005993 0.001016 -0.000371 0.000095 38 H -0.029898 -0.000202 -0.001170 0.000604 -0.002623 0.000207 39 H 0.009562 0.000163 0.000266 -0.000130 0.000214 -0.000056 40 H 0.000464 -0.000003 -0.000001 0.000001 -0.000003 -0.000001 41 H -0.000102 0.000005 -0.000038 0.000001 -0.000014 -0.000001 42 H -0.027557 0.000085 0.000062 0.000019 -0.000026 0.000002 43 H 0.000223 0.112908 -0.038216 -0.039271 0.015380 0.015831 44 H 0.366487 -0.000010 0.000020 -0.000001 0.000035 0.000005 45 H -0.000012 0.333024 -0.002036 0.130924 -0.049164 -0.015944 46 H 0.000187 -0.021028 0.325357 -0.054696 0.159039 -0.025381 47 H 0.000001 0.043306 -0.002287 0.155310 0.057598 0.058451 48 H -0.000007 0.016449 0.025302 0.049509 0.190834 0.044896 31 32 33 34 35 36 1 S -0.019843 -0.290167 -0.078432 -0.214664 0.005670 -0.044247 2 F 0.000000 0.029107 0.003547 -0.042221 -0.000716 0.000036 3 F -0.000000 -0.000074 -0.000032 -0.000120 0.000071 -0.001289 4 O 0.000093 -0.013869 0.033529 0.005401 -0.005682 0.001483 5 N 0.000006 -0.028132 0.012502 0.192125 0.002311 0.009083 6 N 0.006593 -0.011427 -0.018795 0.007939 -0.004611 0.022589 7 N 0.000038 -0.002736 0.026808 0.077925 0.000516 0.003186 8 N 0.000000 0.001391 0.011282 -0.006897 -0.000015 0.000033 9 N 0.097682 -0.000000 -0.000002 0.000000 -0.000000 0.000000 10 C 0.002920 -0.481574 0.258407 -0.119733 0.063865 0.032989 11 C -0.007519 0.384414 0.015551 0.062444 -0.034373 -0.176859 12 C -0.000956 0.018733 -0.120937 -0.515532 -0.008529 -0.102867 13 C 0.000812 -0.187394 0.042699 0.102591 0.036696 0.109443 14 C -0.000409 -0.113515 -0.032751 0.092108 0.309163 0.512780 15 C 0.021502 0.390291 0.090386 0.243530 -0.047081 -0.129878 16 C 0.000090 -0.035316 0.015247 0.212166 0.004714 0.096305 17 C -0.000074 -0.030451 0.051335 -0.004647 0.026482 0.072041 18 C 0.134069 0.001826 0.008997 -0.250098 -0.021710 -0.032064 19 C -0.000002 0.192671 -0.024845 0.019610 -0.010159 -0.024833 20 C -0.000012 0.029602 -0.012386 -0.016844 0.006212 -0.036853 21 C -0.000002 -0.018593 -0.045314 -0.058390 -0.000536 0.000975 22 C 0.001565 0.182885 -0.054424 0.162691 0.001693 0.004566 23 C 0.000001 0.005305 0.012427 0.023764 0.002587 0.036764 24 C -1.727956 -0.002413 0.016275 -0.013610 -0.015343 -0.000847 25 C 0.000003 0.000450 -0.002619 -0.004275 0.000701 -0.001809 26 C -0.405117 0.015383 -0.011491 -0.006082 -0.000841 -0.000985 27 C 0.072704 -0.014429 0.006321 -0.002752 0.011828 -0.000517 28 C 0.788588 -0.001930 -0.000746 -0.002178 0.000078 -0.000250 29 C -0.357537 0.002059 -0.001605 0.002398 0.002156 0.000066 30 C -6.358526 -0.000261 0.001333 0.000189 0.000897 0.000004 31 C 15.375266 -0.000014 0.000526 0.000066 0.000375 -0.000013 32 H -0.000014 0.736925 -0.007045 -0.012169 -0.012565 -0.023797 33 H 0.000526 -0.007045 0.557918 -0.074310 -0.003479 0.005475 34 H 0.000066 -0.012169 -0.074310 0.728196 0.003132 0.006489 35 H 0.000375 -0.012565 -0.003479 0.003132 0.408614 -0.009447 36 H -0.000013 -0.023797 0.005475 0.006489 -0.009447 0.437724 37 H -0.000019 0.002695 -0.000458 -0.002793 0.019752 0.011603 38 H 0.000014 -0.006368 -0.011179 -0.008581 0.008255 0.001712 39 H 0.000026 0.003224 0.005619 0.003825 -0.006350 0.001193 40 H -0.000000 -0.007101 -0.000140 -0.002932 0.000250 -0.000141 41 H -0.000000 0.000313 -0.000958 0.000264 0.000497 -0.001764 42 H 0.000000 0.001429 0.004667 -0.019741 -0.000117 -0.000042 43 H 0.001392 0.012642 -0.008541 0.006922 -0.000838 -0.000462 44 H 0.000000 -0.000225 -0.004413 0.003112 0.000008 -0.000007 45 H 0.035188 -0.001208 0.000134 -0.000566 0.000431 0.000046 46 H 0.018639 0.000608 -0.000922 -0.000016 -0.004717 -0.000221 47 H -0.120255 0.000039 -0.000044 0.000016 -0.000030 -0.000003 48 H -0.095469 -0.000043 -0.000033 0.000003 0.000356 0.000041 37 38 39 40 41 42 1 S 0.021544 0.008266 -0.008744 0.001778 0.000280 0.004437 2 F -0.000035 -0.000970 0.001430 -0.021324 0.000219 0.005554 3 F 0.000010 0.000106 -0.003924 -0.012502 -0.015893 -0.000191 4 O 0.005441 0.104260 0.018028 -0.000250 -0.000812 -0.000702 5 N -0.003197 0.001912 0.004545 0.000263 -0.003383 -0.029908 6 N 0.005407 -0.002347 0.005207 -0.000043 -0.000105 0.000001 7 N -0.000241 0.056427 -0.019171 -0.003150 -0.001212 -0.009914 8 N -0.000020 0.000679 0.000610 -0.000522 0.000586 0.010435 9 N 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C -0.021092 0.090539 -0.011191 0.013196 0.043774 0.012097 11 C -0.004340 -0.127431 0.070866 0.003024 -0.008075 -0.000125 12 C 0.020096 -0.111753 -0.044338 0.003972 0.010262 0.090067 13 C -0.020987 0.058410 0.016105 0.025213 -0.006622 -0.002635 14 C 0.373791 -0.012074 0.025494 0.002099 0.004382 -0.001673 15 C -0.008013 -0.061521 0.001920 -0.002476 0.001342 -0.005278 16 C -0.013668 -0.000434 -0.018468 -0.007393 -0.008530 0.007122 17 C -0.009990 0.115383 0.294194 0.003192 -0.002479 0.004074 18 C -0.005119 -0.021293 0.002478 0.000571 0.000158 0.004145 19 C 0.001618 -0.031030 0.055849 0.412365 0.000646 -0.030732 20 C 0.003731 0.046956 -0.144577 -0.014602 0.337430 0.009636 21 C 0.000380 0.049086 -0.010574 0.004762 0.000553 0.342683 22 C -0.022795 0.000334 0.002824 -0.000618 0.000010 -0.002968 23 C -0.001524 0.019113 -0.018789 -0.129624 -0.045418 -0.001509 24 C 0.002403 -0.000645 -0.000510 0.000001 0.000024 0.000090 25 C -0.000310 -0.029898 0.009562 0.000464 -0.000102 -0.027557 26 C 0.000981 -0.000202 0.000163 -0.000003 0.000005 0.000085 27 C 0.005993 -0.001170 0.000266 -0.000001 -0.000038 0.000062 28 C 0.001016 0.000604 -0.000130 0.000001 0.000001 0.000019 29 C -0.000371 -0.002623 0.000214 -0.000003 -0.000014 -0.000026 30 C 0.000095 0.000207 -0.000056 -0.000001 -0.000001 0.000002 31 C -0.000019 0.000014 0.000026 -0.000000 -0.000000 0.000000 32 H 0.002695 -0.006368 0.003224 -0.007101 0.000313 0.001429 33 H -0.000458 -0.011179 0.005619 -0.000140 -0.000958 0.004667 34 H -0.002793 -0.008581 0.003825 -0.002932 0.000264 -0.019741 35 H 0.019752 0.008255 -0.006350 0.000250 0.000497 -0.000117 36 H 0.011603 0.001712 0.001193 -0.000141 -0.001764 -0.000042 37 H 0.334185 -0.000545 0.001866 -0.000170 -0.000327 0.000099 38 H -0.000545 0.405697 -0.026281 -0.000177 0.000063 0.001532 39 H 0.001866 -0.026281 0.423887 0.001454 -0.000158 -0.000342 40 H -0.000170 -0.000177 0.001454 0.421659 0.000450 -0.001206 41 H -0.000327 0.000063 -0.000158 0.000450 0.383345 -0.000087 42 H 0.000099 0.001532 -0.000342 -0.001206 -0.000087 0.414808 43 H -0.000766 -0.000122 -0.000016 -0.000009 0.000006 -0.000173 44 H -0.000014 -0.003475 -0.000149 0.000101 -0.000036 -0.001588 45 H 0.000188 0.000063 0.000014 0.000000 -0.000001 0.000014 46 H 0.000835 -0.002769 0.000185 -0.000007 -0.000004 0.000003 47 H -0.000001 -0.000000 -0.000001 0.000000 0.000000 -0.000000 48 H -0.000021 0.000120 0.000005 0.000000 -0.000000 -0.000000 43 44 45 46 47 48 1 S -0.257192 -0.000057 0.002295 0.000820 0.001759 0.001003 2 F -0.000121 -0.000119 0.000005 0.000012 -0.000000 -0.000000 3 F -0.000000 -0.000050 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000052 0.001275 0.000013 0.004307 -0.000003 -0.000180 5 N -0.001082 0.029258 0.000073 -0.000913 -0.000000 0.000018 6 N -0.018366 0.000087 0.015450 0.001757 -0.001454 -0.000318 7 N 0.000227 -0.038280 -0.000037 0.000117 -0.000000 -0.000028 8 N 0.000030 -0.004116 -0.000005 -0.000020 0.000000 0.000000 9 N 0.000037 -0.000000 -0.000528 -0.000462 -0.000477 -0.000781 10 C -0.015578 -0.004890 0.004057 -0.004255 -0.000325 -0.000299 11 C 0.005556 -0.001620 -0.004283 -0.011722 0.000207 -0.000037 12 C -0.005378 0.018976 0.002400 0.008760 -0.000079 -0.000119 13 C 0.008595 -0.000203 -0.000819 0.002722 0.000035 -0.000131 14 C -0.004570 0.000211 0.000512 -0.010204 0.000032 0.001463 15 C 0.078198 -0.000402 -0.036558 -0.052376 0.006749 0.008926 16 C 0.005690 0.002561 -0.000327 0.000431 0.000011 -0.000015 17 C -0.002105 0.000411 0.000271 -0.000181 -0.000016 -0.000145 18 C -0.242017 -0.000371 0.050321 0.029587 0.013662 0.007828 19 C 0.000463 0.005390 -0.000012 -0.000178 0.000000 0.000003 20 C -0.000208 -0.002669 0.000019 -0.000048 -0.000001 -0.000012 21 C -0.001263 -0.041204 0.000167 0.000156 -0.000005 -0.000007 22 C 0.618692 0.000198 -0.058899 0.039914 0.017209 0.000910 23 C 0.000122 -0.002465 -0.000004 0.000072 0.000000 -0.000003 24 C -0.109299 -0.000015 -0.014175 -0.063881 0.072683 0.058698 25 C 0.000223 0.366487 -0.000012 0.000187 0.000001 -0.000007 26 C 0.112908 -0.000010 0.333024 -0.021028 0.043306 0.016449 27 C -0.038216 0.000020 -0.002036 0.325357 -0.002287 0.025302 28 C -0.039271 -0.000001 0.130924 -0.054696 0.155310 0.049509 29 C 0.015380 0.000035 -0.049164 0.159039 0.057598 0.190834 30 C 0.015831 0.000005 -0.015944 -0.025381 0.058451 0.044896 31 C 0.001392 0.000000 0.035188 0.018639 -0.120255 -0.095469 32 H 0.012642 -0.000225 -0.001208 0.000608 0.000039 -0.000043 33 H -0.008541 -0.004413 0.000134 -0.000922 -0.000044 -0.000033 34 H 0.006922 0.003112 -0.000566 -0.000016 0.000016 0.000003 35 H -0.000838 0.000008 0.000431 -0.004717 -0.000030 0.000356 36 H -0.000462 -0.000007 0.000046 -0.000221 -0.000003 0.000041 37 H -0.000766 -0.000014 0.000188 0.000835 -0.000001 -0.000021 38 H -0.000122 -0.003475 0.000063 -0.002769 -0.000000 0.000120 39 H -0.000016 -0.000149 0.000014 0.000185 -0.000001 0.000005 40 H -0.000009 0.000101 0.000000 -0.000007 0.000000 0.000000 41 H 0.000006 -0.000036 -0.000001 -0.000004 0.000000 -0.000000 42 H -0.000173 -0.001588 0.000014 0.000003 -0.000000 -0.000000 43 H 0.624993 0.000008 -0.049605 0.001630 0.005198 -0.000830 44 H 0.000008 0.423677 0.000001 0.000036 0.000000 -0.000001 45 H -0.049605 0.000001 0.411525 -0.008260 -0.016607 0.004583 46 H 0.001630 0.000036 -0.008260 0.378100 0.003728 -0.015560 47 H 0.005198 0.000000 -0.016607 0.003728 0.376487 -0.003261 48 H -0.000830 -0.000001 0.004583 -0.015560 -0.003261 0.370293 Mulliken charges: 1 1 S -1.095615 2 F -0.300161 3 F -0.340578 4 O -0.743706 5 N 0.462703 6 N -0.548236 7 N -0.374882 8 N -0.487733 9 N -0.124241 10 C 0.081963 11 C -0.334928 12 C -1.078591 13 C 0.246010 14 C -1.008080 15 C 2.099889 16 C 0.196910 17 C -0.051605 18 C -0.873265 19 C -0.116171 20 C -0.346937 21 C 0.149094 22 C 0.956453 23 C -0.351297 24 C 0.421585 25 C 0.090423 26 C -0.226905 27 C -0.393004 28 C -0.488289 29 C -0.517389 30 C 1.244877 31 C -1.464436 32 H 0.290827 33 H 0.334918 34 H 0.422246 35 H 0.269832 36 H 0.222567 37 H 0.303084 38 H 0.493150 39 H 0.362714 40 H 0.309582 41 H 0.311412 42 H 0.223456 43 H 0.281237 44 H 0.254526 45 H 0.267333 46 H 0.300823 47 H 0.332371 48 H 0.336061 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.095615 2 F -0.300161 3 F -0.340578 4 O -0.250556 5 N 0.462703 6 N -0.548236 7 N -0.374882 8 N -0.487733 9 N -0.124241 10 C 0.081963 11 C -0.044101 12 C -0.321427 13 C 0.246010 14 C -0.212597 15 C 2.099889 16 C 0.196910 17 C 0.311109 18 C -0.873265 19 C 0.193411 20 C -0.035525 21 C 0.372550 22 C 1.237691 23 C -0.351297 24 C 0.421585 25 C 0.344949 26 C 0.040428 27 C -0.092180 28 C -0.155917 29 C -0.181328 30 C 1.244877 31 C -1.464436 Electronic spatial extent (au): = 17583.9819 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6584 Y= -3.3289 Z= 5.8423 Tot= 8.7882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.9726 YY= -190.6016 ZZ= -168.3866 XY= -0.1499 XZ= 29.1529 YZ= -5.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9857 YY= 19.3853 ZZ= 41.6003 XY= -0.1499 XZ= 29.1529 YZ= -5.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -706.1314 YYY= 17.3223 ZZZ= -28.7021 XYY= 13.2708 XXY= -116.0990 XXZ= 255.1071 XZZ= -29.7794 YZZ= 13.0460 YYZ= -35.4320 XYZ= 34.0819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28295.0300 YYYY= -2605.3920 ZZZZ= -2027.9614 XXXY= -104.1139 XXXZ= 2046.9619 YYYX= 555.0929 YYYZ= -45.3982 ZZZX= 138.2323 ZZZY= 49.3692 XXYY= -3937.2100 XXZZ= -3653.7725 YYZZ= -797.3396 XXYZ= 17.5031 YYXZ= 82.8064 ZZXY= 47.9565 N-N= 3.101897748436D+03 E-N=-1.041179598888D+04 KE= 1.789523636193D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\03-Jul-2023\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=acetonitrile)\\Ravuconazole_Conformer3D_CO MPOUND_CID_467825_M06L_opt_acetonitrile_UV\\0,1\S,0,0.76194,-1.455998, 2.59036\F,0,-3.561558,-1.046823,1.719228\F,0,-6.94796,-0.992622,-1.521 398\O,0,-0.807809,0.398151,-1.194912\N,0,-2.256766,1.996808,0.866901\N ,0,1.60079,-1.02331,0.196126\N,0,-2.030651,2.79069,-0.215344\N,0,-3.93 8274,3.410147,0.846284\N,0,8.794284,0.587413,-1.735572\C,0,-1.523848,- 0.145813,-0.105966\C,0,-0.842235,-1.501017,0.250458\C,0,-1.428045,0.82 9451,1.089772\C,0,-2.985933,-0.386784,-0.484953\C,0,-0.760049,-2.41079 1,-0.970512\C,0,0.517353,-1.309154,0.857985\C,0,-3.939318,-0.824013,0. 435021\C,0,-3.439401,-0.163293,-1.786867\C,0,2.690199,-0.895049,1.0301 22\C,0,-5.271887,-1.034817,0.121718\C,0,-4.7661,-0.362167,-2.155099\C, 0,-3.39994,2.371779,1.469664\C,0,2.418164,-1.093336,2.365034\C,0,-5.66 0591,-0.795969,-1.188477\C,0,3.99843,-0.576513,0.455659\C,0,-3.068445, 3.618054,-0.172508\C,0,5.138317,-0.426536,1.26254\C,0,4.131929,-0.4147 67,-0.932655\C,0,6.36965,-0.12774,0.707301\C,0,5.35891,-0.115973,-1.50 0379\C,0,6.490982,0.030038,-0.68344\C,0,7.75549,0.336299,-1.260646\H,0 ,-1.48091,-1.96999,1.007474\H,0,-0.388115,1.150032,1.199536\H,0,-1.755 026,0.36903,2.022855\H,0,-0.12009,-1.965631,-1.733754\H,0,-1.752158,-2 .57291,-1.399519\H,0,-0.343169,-3.381838,-0.694655\H,0,-1.067677,1.334 296,-1.263731\H,0,-2.718108,0.171288,-2.524768\H,0,-5.976005,-1.369981 ,0.872874\H,0,-5.106236,-0.186499,-3.168901\H,0,-3.783539,1.870531,2.3 47725\H,0,3.092351,-1.056908,3.208878\H,0,-3.18916,4.403554,-0.905316\ H,0,5.064208,-0.543968,2.339122\H,0,3.253682,-0.528098,-1.558717\H,0,7 .242963,-0.014512,1.340708\H,0,5.45096,0.006077,-2.57448\\Version=ES64 L-G16RevA.03\HF=-1795.6634286\RMSD=9.992e-09\PG=C01 [X(C22H17F2N5O1S1) ]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 1 days 14 hours 33 minutes 56.1 seconds. Elapsed time: 0 days 9 hours 39 minutes 7.2 seconds. File lengths (MBytes): RWF= 4719 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 3 01:19:54 2023.