Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-64795.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= 64797. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 27-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n- hexane) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=142,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.9613 7.97213 6.68389 F -2.02271 10.80029 2.79996 F 2.36335 9.40166 -0.05788 O 1.08367 8.43364 4.4514 N 1.11581 11.18803 5.1007 N 2.09249 10.91519 5.98904 N 2.73684 12.56717 4.58438 N -0.48375 7.3823 6.48869 N 3.75762 4.21706 11.98419 C 3.03858 11.76698 5.63812 C 1.51863 12.16951 4.27178 C -0.11328 10.4333 5.10493 C -0.05745 9.19444 4.17071 C -1.34844 8.3337 4.37029 C -1.34979 7.10717 3.45095 C -1.46794 7.88897 5.80095 C -2.18151 7.28019 8.04454 C -0.86094 7.0373 7.76758 C 2.9775 4.6997 11.27102 C 0.12603 6.44692 8.68154 C -0.11093 6.37737 10.06134 C 0.8181 5.80389 10.91287 C 2.01537 5.29167 10.39497 C 2.2674 5.36482 9.01937 C 1.32922 5.93762 8.17566 C 0.05429 9.65222 2.72191 C 1.17204 9.30995 1.96096 C 1.27844 9.74638 0.64944 C 0.30369 10.52524 0.04585 C -0.81598 10.87453 0.79311 C -0.91992 10.43697 2.10282 H 3.97999 11.81611 6.1683 H 0.8988 12.55809 3.47556 H 0.93743 8.02006 5.32218 H -2.21272 8.96074 4.13245 H -2.73155 7.07191 8.95087 H -1.02246 6.79199 10.47976 H 0.62896 5.75667 11.97992 H 3.19545 4.97013 8.61978 H 1.51943 5.98936 7.10948 H 1.95407 8.70642 2.40451 H 0.42293 10.84826 -0.98215 H -1.61094 11.48137 0.37372 H -0.93674 11.08984 4.81727 H -0.26873 10.10821 6.13543 H -0.45964 6.50102 3.63332 H -2.23586 6.49328 3.63263 H -1.3529 7.41322 2.40191 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972133 6.683886 2 9 0 -2.022715 10.800294 2.799960 3 9 0 2.363350 9.401662 -0.057881 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115812 11.188028 5.100697 6 7 0 2.092491 10.915193 5.989036 7 7 0 2.736836 12.567169 4.584380 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757616 4.217058 11.984188 10 6 0 3.038580 11.766978 5.638116 11 6 0 1.518629 12.169510 4.271778 12 6 0 -0.113282 10.433299 5.104930 13 6 0 -0.057446 9.194438 4.170707 14 6 0 -1.348436 8.333696 4.370288 15 6 0 -1.349793 7.107173 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181505 7.280190 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977498 4.699697 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110928 6.377374 10.061339 22 6 0 0.818096 5.803889 10.912874 23 6 0 2.015372 5.291672 10.394973 24 6 0 2.267398 5.364818 9.019368 25 6 0 1.329218 5.937618 8.175657 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525241 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979988 11.816109 6.168296 33 1 0 0.898796 12.558094 3.475562 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960742 4.132446 36 1 0 -2.731551 7.071912 8.950872 37 1 0 -1.022458 6.791994 10.479761 38 1 0 0.628957 5.756673 11.979924 39 1 0 3.195453 4.970129 8.619782 40 1 0 1.519427 5.989364 7.109481 41 1 0 1.954072 8.706416 2.404507 42 1 0 0.422934 10.848259 -0.982151 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936741 11.089840 4.817265 45 1 0 -0.268732 10.108208 6.135431 46 1 0 -0.459642 6.501017 3.633318 47 1 0 -2.235863 6.493284 3.632627 48 1 0 -1.352904 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418578 0.000000 4 O 4.643134 4.240033 4.786257 0.000000 5 N 5.428745 3.910765 5.599855 2.830063 0.000000 6 N 5.889412 5.207526 6.239339 3.088713 1.348142 7 N 7.615181 5.381387 5.631209 4.453841 2.190053 8 N 2.554263 5.259070 7.418984 2.777164 4.355304 9 N 9.345456 12.692567 13.184670 9.037285 10.146724 10 C 7.175861 5.882713 6.204437 4.042414 2.078711 11 C 6.595905 4.072115 5.207733 3.765390 1.346356 12 C 4.081865 3.015544 5.818299 2.420415 1.442327 13 C 4.030191 2.884442 4.876900 1.399904 2.493154 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714431 3.809954 5.600355 2.946548 5.045222 16 C 1.736838 4.217762 7.161906 2.937455 4.248518 17 C 1.714133 6.318387 9.529200 4.990240 5.899978 18 C 2.541608 6.339326 8.787722 4.090027 5.314919 19 C 8.186565 11.574895 12.281268 8.002258 9.145334 20 C 3.981020 7.626405 9.492822 4.770564 6.023311 21 C 4.698408 8.714630 10.847441 6.093171 7.018209 22 C 6.072019 9.942517 11.648573 6.981175 7.928366 23 C 6.761971 10.214465 11.237227 6.787204 7.975311 24 C 6.292201 9.307551 9.934876 5.628966 7.112799 25 C 4.977262 7.986188 8.992229 4.490049 6.088327 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026918 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908513 2.342897 3.605784 4.790581 4.731322 31 C 5.588276 1.354314 4.064523 3.680152 3.700755 32 H 7.951314 6.957730 6.870833 4.772578 3.120538 33 H 6.798874 3.475849 4.959153 4.242349 2.136642 34 H 4.129966 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279380 6.220425 3.353466 4.120370 36 H 2.449981 7.227517 10.608647 6.054375 6.824109 37 H 4.422724 8.720454 11.371718 6.593324 7.268538 38 H 6.770982 10.804685 12.696567 8.003226 8.778406 39 H 7.117954 9.751432 9.779198 5.816442 7.441178 40 H 4.918269 7.366396 7.982923 3.637278 5.587864 41 H 6.558436 4.511712 2.591183 2.240932 3.759058 42 H 8.859641 4.504205 2.590778 5.982507 6.131604 43 H 7.345506 2.553445 4.506269 5.759952 5.464940 44 H 4.159710 2.309263 6.124344 3.357273 2.074355 45 H 3.480448 3.831554 6.766401 2.732968 2.038050 46 H 4.210512 4.649889 5.477954 2.605013 5.157841 47 H 3.467481 4.391936 6.575049 3.931240 5.952275 48 H 4.608108 3.475540 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393856 0.000000 9 N 9.142183 11.203727 7.629445 0.000000 10 C 1.320518 1.357098 5.688203 9.888930 0.000000 11 C 2.202636 1.319045 5.642834 11.302027 2.083066 12 C 2.424727 3.598270 3.370553 10.047372 3.463700 13 C 3.299931 4.399369 2.972979 10.018957 4.284464 14 C 4.596134 5.887069 2.477995 10.049376 5.713206 15 C 5.726451 6.913520 3.170741 10.356380 6.764267 16 C 4.676544 6.406693 1.303202 8.889421 5.947619 17 C 5.975400 8.007182 2.305106 7.757366 7.291876 18 C 5.188838 7.325041 1.377267 6.860370 6.489280 19 C 8.204568 10.327929 6.484383 1.161955 9.037685 20 C 5.575128 7.814125 2.460772 5.391486 6.785900 21 C 6.483094 8.741876 3.729975 4.830108 7.650630 22 C 7.210665 9.459036 4.874383 3.508066 8.265110 23 C 7.144384 9.338970 5.086785 2.591489 8.099644 24 C 6.326149 8.471325 4.247749 3.511162 7.281156 25 C 5.490005 7.670046 2.867021 4.833462 6.583500 26 C 4.052584 4.377410 4.430647 11.359815 4.677862 27 C 4.432772 4.465470 5.192091 11.536375 4.800257 28 C 5.526307 5.056434 6.541476 12.852863 5.662842 29 C 6.218790 5.539669 7.211678 13.937242 6.347833 30 C 5.954704 5.464544 6.689221 13.801449 6.255252 31 C 4.940246 4.905893 5.362567 12.578084 5.471472 32 H 2.099150 2.149025 6.299701 9.571814 1.081552 33 H 3.231344 2.146614 6.146478 12.253263 3.143434 34 H 3.187574 4.945541 1.946078 8.173039 4.307435 35 H 5.079534 6.140740 3.321552 10.945196 6.141512 36 H 6.842124 8.897604 3.348333 7.711063 8.143243 37 H 6.846188 9.068652 4.070301 5.634066 8.042638 38 H 8.040087 10.272297 5.833906 3.486967 9.063585 39 H 6.594023 8.614512 4.888418 3.493189 7.423752 40 H 5.084053 7.150226 2.517608 5.649188 6.152525 41 H 4.212684 4.502219 4.937282 10.732073 4.582513 42 H 7.168636 6.268577 8.285430 14.940511 7.177296 43 H 6.750390 6.149129 7.447539 14.710361 7.029474 44 H 3.252660 3.966346 4.092031 10.983483 4.115275 45 H 2.499606 4.181589 2.757100 9.226326 3.733250 46 H 5.616737 6.922441 2.988372 9.630097 6.632278 47 H 6.621223 7.907316 3.466603 10.528607 7.723573 48 H 6.082933 6.931982 4.178297 11.320467 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965324 2.520204 1.502948 2.479451 17 C 7.199320 4.781316 4.814831 3.912038 4.671491 18 C 6.650005 4.379669 4.270401 3.668768 4.344784 19 C 10.340006 8.969265 8.934649 8.918502 9.256072 20 C 7.357543 5.361034 5.284902 4.931625 5.474775 21 C 8.350049 6.404414 6.529797 6.143833 6.764960 22 C 9.225835 7.485393 7.597316 7.341609 7.879001 23 C 9.221981 7.678024 7.633456 7.540951 7.927162 24 C 8.330912 6.832274 6.601545 6.595638 6.864925 25 C 7.356128 5.632168 5.345029 5.233723 5.555885 26 C 3.298953 2.513351 1.523503 2.534425 2.996704 27 C 3.692846 3.577505 2.531399 3.620878 3.664961 28 C 4.364698 4.718063 3.806380 4.768735 4.660624 29 C 4.694483 5.077069 4.349244 5.121834 5.100186 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122310 3.617983 32 H 3.127293 4.449469 5.211947 6.614540 7.613451 33 H 1.081273 2.862498 3.565362 4.867867 5.896550 34 H 4.319612 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120558 5.739819 5.874175 4.948420 5.670951 37 H 8.597317 6.555495 6.819615 6.309419 7.043488 38 H 10.066355 8.347891 8.559979 8.273916 8.859050 39 H 8.576011 7.290277 6.944092 7.072391 7.207155 40 H 6.800497 5.141257 4.625518 4.606920 4.781924 41 H 3.958451 3.814231 2.720998 3.861318 3.816823 42 H 5.527207 6.124726 5.433032 6.173280 6.065528 43 H 5.046049 5.072062 4.696866 5.094052 5.354547 44 H 2.737167 1.091733 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037632 4.212891 2.775800 2.166054 1.092270 47 H 6.835515 4.711342 3.511590 2.172277 1.093155 48 H 5.862119 4.238383 2.824821 2.172977 1.092775 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405041 3.772715 2.451637 2.423070 23 C 6.323327 5.205045 4.268913 1.429535 2.800005 24 C 5.539161 4.940816 3.761742 2.452864 2.422913 25 C 4.155851 3.760966 2.484479 3.718940 1.401057 26 C 3.860923 6.241455 5.756233 10.303389 6.767301 27 C 4.871779 7.237144 6.558568 10.544730 7.379526 28 C 6.126220 8.528823 7.910997 11.881647 8.759516 29 C 6.573416 8.982523 8.552614 12.926352 9.551939 30 C 5.866608 8.207757 7.960501 12.739921 9.094976 31 C 4.524248 6.845510 6.606872 11.496176 7.764935 32 H 6.725866 7.877745 6.987800 8.813969 7.070899 33 H 5.727965 7.630212 7.210912 11.262526 8.065104 34 H 2.456058 4.205525 3.190600 7.111630 3.797165 35 H 2.118325 4.257904 4.329100 9.800717 5.699420 36 H 3.490890 1.080444 2.213720 6.603310 2.937506 37 H 4.826292 2.740803 2.728041 4.582951 2.161410 38 H 6.864648 5.070208 4.647976 2.671216 3.407151 39 H 6.181640 5.880387 4.631825 2.673887 3.406766 40 H 3.774270 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282736 9.783464 6.917244 42 H 7.638275 10.049650 9.629615 13.945275 10.622946 43 H 6.510043 8.764536 8.659183 13.630701 9.868274 44 H 3.390483 5.145698 5.013299 9.889696 6.133424 45 H 2.544601 3.911662 3.527761 8.134139 4.477007 46 H 2.764363 4.799046 4.188166 8.566977 5.082374 47 H 2.690589 4.481874 4.391373 9.420247 5.574250 48 H 3.434103 5.704704 5.401273 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401448 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385687 0.000000 26 C 8.038603 9.082122 9.040803 7.933325 6.720645 27 C 8.709893 9.620530 9.380321 8.159968 7.072471 28 C 10.092785 11.004232 10.740708 9.499038 8.435230 29 C 10.848353 11.859512 11.722819 10.536136 9.391048 30 C 10.325774 11.436401 11.462141 10.369933 9.136576 31 C 8.970668 10.104617 10.190678 9.150106 7.885569 32 H 7.840358 8.285854 8.018279 7.258149 6.753720 33 H 9.088086 10.046861 10.095835 9.184230 8.130612 34 H 5.124166 6.015105 5.859971 4.742183 3.554206 35 H 6.800228 8.070055 8.399887 7.542158 6.167023 36 H 2.929707 4.249391 5.271429 5.282836 4.286890 37 H 1.085299 2.133443 3.389184 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872409 39 H 3.871767 3.406648 2.155756 1.084774 2.148515 40 H 3.394418 3.871959 3.395172 2.144105 1.084246 41 H 8.265334 9.061314 8.689752 7.417603 6.431396 42 H 11.926126 12.926463 12.761288 11.554244 10.430781 43 H 11.052189 12.215068 12.324290 11.278344 10.012394 44 H 7.098564 8.256947 8.569980 7.791024 6.554293 45 H 5.418190 6.521681 6.823478 6.103179 4.910172 46 H 6.438660 7.423647 7.301246 6.143064 4.914294 47 H 6.771789 7.924893 8.077512 7.111243 5.801525 48 H 7.828307 8.929712 8.929466 7.816222 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394836 0.000000 28 C 2.408844 1.386309 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395780 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645097 6.483818 7.257124 7.265019 33 H 3.118533 3.594320 4.004603 4.031076 3.601441 34 H 3.194574 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993671 5.047800 4.094466 36 H 7.295127 8.312988 9.599297 10.021858 9.202088 37 H 8.338137 9.150190 10.519394 11.160750 10.513847 38 H 10.060634 10.644269 12.029936 12.855629 12.386491 39 H 8.159276 8.201721 9.487558 10.617622 10.592940 40 H 5.900333 6.136309 7.476984 8.482164 8.319589 41 H 2.145801 1.082851 2.149009 3.405165 3.869176 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084485 44 H 2.727524 3.971583 4.907410 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320377 3.653668 4.738860 5.444906 5.226989 47 H 4.006635 4.726722 5.642014 5.964143 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433458 4.937915 4.899513 0.000000 35 H 2.823116 7.116703 4.801456 3.496260 0.000000 36 H 7.842289 8.677263 8.559009 5.246696 5.201355 37 H 9.136169 8.297887 9.273507 5.652427 6.812386 38 H 11.039089 9.039978 10.892948 7.038721 8.940028 39 H 9.449525 7.313872 9.450653 5.027415 8.081431 40 H 7.127294 6.394619 7.532514 2.767108 5.623234 41 H 3.368335 5.285890 4.134754 3.165039 4.518034 42 H 3.389608 8.044766 4.798040 6.928784 6.055453 43 H 2.134963 8.059012 4.132740 6.554556 4.565498 44 H 2.791909 5.150434 2.706498 3.631942 2.574910 45 H 4.098063 4.579261 3.799996 2.544908 3.017901 46 H 4.248062 7.374729 6.209543 2.666757 3.061481 47 H 4.429976 8.567315 6.828812 3.905825 2.517678 48 H 3.069204 7.874699 5.717748 3.760576 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297340 4.956762 4.300710 0.000000 40 H 4.757462 4.296997 4.956642 2.475664 0.000000 41 H 8.214716 8.816715 10.106707 7.357344 5.450511 42 H 11.084968 12.244095 13.927745 11.594671 9.501877 43 H 9.709105 11.156555 13.133674 11.554017 9.237526 44 H 6.037532 7.109338 9.066298 8.305722 6.107526 45 H 4.817809 5.517117 7.341648 6.676259 4.594688 46 H 5.810669 6.875697 8.450144 6.369314 4.032643 47 H 5.372546 6.960232 8.855911 7.529337 5.142436 48 H 6.701202 8.108443 9.920199 8.081969 5.695516 41 42 43 44 45 41 H 0.000000 42 H 4.289677 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511426 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401563 6.062544 4.763051 4.394183 47 H 4.895078 6.879766 5.990999 4.921322 4.816774 48 H 3.550839 5.138575 4.553024 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776238 0.000000 48 H 1.773810 1.772165 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): 0.2312744 0.0724251 0.0655462 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 3123.0435912308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.93D-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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2651 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3050 2474. Error on total polarization charges = 0.01004 SCF Done: E(RPBE1PBE) = -1794.13291927 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.10416589D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2651 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3050 2474. 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 3 was old state 4 New state 4 was old state 3 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 15 New state 9 was old state 14 New state 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 10 was old state 12 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 146 NMult 136 NNew 10 Iteration 8 Dimension 148 NMult 146 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8110 1.0698 -1.4871 6.6358 0.6894 2 -0.0903 -0.2556 0.7285 0.6042 0.0689 3 -0.3588 0.3626 -0.6230 0.6483 0.0746 4 0.0996 -0.2807 0.4454 0.2871 0.0345 5 -0.0205 -0.3550 0.5735 0.4553 0.0548 6 0.1157 -0.2835 0.6274 0.4874 0.0612 7 0.1841 -0.2717 0.4572 0.3167 0.0406 8 0.3421 -0.1496 0.2638 0.2090 0.0273 9 -0.2541 0.2213 0.0199 0.1139 0.0150 10 0.0362 0.0235 0.1789 0.0339 0.0045 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2824 -0.1664 0.2313 0.1609 0.6883 2 0.0162 0.0438 -0.1248 0.0177 0.0691 3 0.0619 -0.0625 0.1077 0.0193 0.0747 4 -0.0175 0.0508 -0.0808 0.0094 0.0348 5 0.0046 0.0643 -0.1043 0.0150 0.0555 6 -0.0224 0.0539 -0.1194 0.0177 0.0625 7 -0.0354 0.0521 -0.0880 0.0117 0.0406 8 -0.0671 0.0295 -0.0523 0.0081 0.0275 9 0.0502 -0.0436 -0.0041 0.0044 0.0150 10 -0.0062 -0.0018 -0.0347 0.0012 0.0042 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5017 4.5159 -3.3833 2 -2.4321 -0.4388 -0.4343 3 2.3017 1.1442 -0.7222 4 -1.9094 -0.7577 0.0543 5 -2.5298 -0.7216 -0.3153 6 -2.1909 0.1848 0.6030 7 -1.8457 -0.9461 0.4142 8 -1.4725 -1.0505 0.6496 9 0.8247 1.1403 -0.2466 10 -0.1005 0.2175 0.2586 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0200 -4.0770 7.6982 3.1914 5.0810 0.0035 2 -0.2977 1.3083 -3.0822 0.3959 0.1185 -1.2017 3 0.1592 -1.6681 2.9805 0.6045 1.1854 0.5204 4 -0.3780 1.4347 -1.6464 0.0210 -0.4126 -0.5258 5 -0.6277 1.9350 -1.4110 0.3819 0.0004 -1.0101 6 0.0091 2.0010 -1.1094 -0.6318 0.1219 -2.1567 7 -0.1964 1.3133 -2.8310 -0.1035 -0.9492 -0.1717 8 -0.3693 0.5998 -1.0225 -0.8161 -1.1637 -0.2953 9 0.1961 -1.1690 -0.0212 0.4744 0.9381 -0.8464 10 -0.0240 -0.0390 -1.3043 -0.0842 0.0178 -0.3500 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 112.5951 76.4159 -100.1204 29.6302 89.64 2 -40.5243 92.6490 -70.0719 -5.9824 90.74 3 -20.6991 65.0233 -72.2995 -9.3251 91.05 4 -46.3069 78.2807 -69.0881 -12.3715 92.72 5 -104.5262 110.7391 -104.4178 -32.7350 94.43 6 12.8161 -94.2586 32.4746 -16.3226 92.47 7 -49.9447 47.6456 -72.3295 -24.8762 95.09 8 21.7165 75.5581 24.4298 40.5681 78.75 9 -17.5091 3.4011 -12.2089 -8.7723 94.42 10 -11.4166 -16.2298 -3.4942 -10.3802 134.68 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 7045.9621 -3416.5238 -3557.8800 23.8528 2 -155.2859 -79.3010 223.7510 -3.6120 3 583.9754 -293.4143 -318.1703 -9.2030 4 134.4956 -150.4271 -17.0877 -11.0064 5 -36.5945 -181.1496 127.8526 -29.9638 6 179.2534 37.0370 -267.5536 -17.0877 7 240.2905 -181.7563 -133.9294 -25.1317 8 356.1886 -111.1204 -121.1992 41.2897 9 148.1575 -178.4581 3.4691 -8.9438 10 2.5734 -3.6226 -32.7248 -11.2580 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5114 -0.1780 -0.3440 1.0333 0.6889 2 -0.0015 -0.0112 -0.0909 0.1035 0.0690 3 -0.0222 -0.0226 -0.0671 0.1119 0.0746 4 -0.0017 -0.0143 -0.0360 0.0520 0.0347 5 -0.0001 -0.0228 -0.0598 0.0827 0.0551 6 -0.0026 -0.0153 -0.0749 0.0928 0.0619 7 -0.0065 -0.0141 -0.0402 0.0609 0.0406 8 -0.0229 -0.0044 -0.0138 0.0411 0.0274 9 -0.0128 -0.0097 -0.0001 0.0225 0.0150 10 -0.0002 -0.0000 -0.0062 0.0065 0.0043 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.2407 eV 292.37 nm f=0.6894 =0.000 113 -> 114 0.69786 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.97707535 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 4.6561 eV 266.28 nm f=0.0689 =0.000 109 -> 114 0.37855 113 -> 115 0.52137 113 -> 116 0.14600 113 -> 117 -0.18482 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6957 eV 264.04 nm f=0.0746 =0.000 111 -> 114 -0.13557 112 -> 114 0.67689 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9065 eV 252.70 nm f=0.0345 =0.000 109 -> 114 -0.16982 111 -> 114 0.60878 112 -> 114 0.14623 113 -> 115 0.21195 113 -> 117 0.14496 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9108 eV 252.47 nm f=0.0548 =0.000 109 -> 114 -0.34739 111 -> 114 -0.32480 113 -> 115 0.38037 113 -> 116 -0.10578 113 -> 117 0.28922 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1260 eV 241.87 nm f=0.0612 =0.000 110 -> 118 0.22591 112 -> 115 -0.37781 112 -> 116 0.46286 113 -> 116 -0.18927 113 -> 117 -0.10634 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2353 eV 236.83 nm f=0.0406 =0.000 106 -> 114 -0.21631 110 -> 114 0.60509 112 -> 116 -0.11356 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3374 eV 232.29 nm f=0.0273 =0.000 105 -> 114 -0.16412 105 -> 115 -0.12517 106 -> 114 0.12016 110 -> 114 0.28061 111 -> 115 -0.15276 112 -> 115 0.43719 112 -> 116 0.21557 112 -> 117 0.12603 113 -> 116 -0.12867 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3655 eV 231.08 nm f=0.0150 =0.000 104 -> 114 0.20604 105 -> 114 0.36324 106 -> 114 -0.23232 107 -> 114 0.17480 109 -> 114 0.15037 111 -> 115 -0.12031 112 -> 115 0.27463 112 -> 116 0.11562 113 -> 116 -0.16169 113 -> 117 0.15710 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4125 eV 229.07 nm f=0.0045 =0.000 113 -> 116 0.25384 113 -> 117 0.23583 113 -> 119 0.52893 113 -> 122 -0.10467 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08428 -24.80586 -24.79336 -19.21505 -14.47759 Alpha occ. eigenvalues -- -14.41519 -14.40940 -14.39047 -14.37785 -10.33081 Alpha occ. eigenvalues -- -10.32557 -10.32321 -10.32248 -10.29405 -10.29092 Alpha occ. eigenvalues -- -10.28444 -10.28243 -10.28197 -10.27354 -10.27336 Alpha occ. eigenvalues -- -10.26988 -10.26857 -10.26776 -10.26237 -10.26117 Alpha occ. eigenvalues -- -10.25697 -10.25696 -10.25418 -10.25310 -10.24964 Alpha occ. eigenvalues -- -10.22849 -8.06738 -6.00380 -6.00025 -5.99781 Alpha occ. eigenvalues -- -1.28582 -1.27638 -1.12174 -1.08316 -1.02918 Alpha occ. eigenvalues -- -0.94764 -0.94202 -0.92010 -0.91936 -0.88029 Alpha occ. eigenvalues -- -0.86533 -0.85420 -0.83896 -0.81578 -0.80424 Alpha occ. eigenvalues -- -0.79526 -0.77588 -0.76874 -0.70898 -0.69635 Alpha occ. eigenvalues -- -0.68084 -0.66998 -0.66217 -0.65336 -0.64101 Alpha occ. eigenvalues -- -0.62687 -0.62286 -0.59591 -0.59260 -0.58011 Alpha occ. eigenvalues -- -0.57183 -0.56777 -0.55473 -0.54798 -0.53086 Alpha occ. eigenvalues -- -0.52140 -0.51625 -0.51010 -0.50196 -0.50042 Alpha occ. eigenvalues -- -0.48986 -0.48826 -0.47722 -0.47435 -0.47189 Alpha occ. eigenvalues -- -0.46405 -0.46256 -0.45812 -0.45584 -0.45177 Alpha occ. eigenvalues -- -0.43885 -0.43634 -0.43071 -0.42544 -0.41663 Alpha occ. eigenvalues -- -0.41140 -0.40672 -0.40360 -0.39607 -0.39126 Alpha occ. eigenvalues -- -0.38765 -0.38693 -0.37747 -0.37476 -0.36868 Alpha occ. eigenvalues -- -0.35698 -0.35317 -0.32912 -0.32650 -0.31413 Alpha occ. eigenvalues -- -0.31193 -0.30894 -0.30112 -0.29764 -0.29094 Alpha occ. eigenvalues -- -0.27875 -0.26942 -0.25768 Alpha virt. eigenvalues -- -0.07959 -0.05100 -0.03843 -0.03238 -0.01908 Alpha virt. eigenvalues -- -0.01539 -0.01014 -0.00125 0.00313 0.00723 Alpha virt. eigenvalues -- 0.00940 0.01211 0.01586 0.01964 0.02457 Alpha virt. eigenvalues -- 0.02513 0.02796 0.02944 0.03091 0.03234 Alpha virt. eigenvalues -- 0.03781 0.03992 0.04654 0.04741 0.05111 Alpha virt. eigenvalues -- 0.05443 0.05697 0.05830 0.06137 0.06598 Alpha virt. eigenvalues -- 0.06923 0.07223 0.07682 0.07915 0.08067 Alpha virt. eigenvalues -- 0.08280 0.08512 0.08717 0.08995 0.09244 Alpha virt. eigenvalues -- 0.09405 0.09687 0.10148 0.10346 0.10473 Alpha virt. eigenvalues -- 0.10630 0.10838 0.10936 0.11266 0.11369 Alpha virt. eigenvalues -- 0.11589 0.11987 0.12152 0.12495 0.12654 Alpha virt. eigenvalues -- 0.12793 0.12959 0.13043 0.13132 0.13224 Alpha virt. eigenvalues -- 0.13501 0.13662 0.13729 0.13914 0.14203 Alpha virt. eigenvalues -- 0.14398 0.14540 0.14685 0.14958 0.15306 Alpha virt. eigenvalues -- 0.15356 0.15689 0.15881 0.16075 0.16239 Alpha virt. eigenvalues -- 0.16388 0.16538 0.16859 0.17094 0.17261 Alpha virt. eigenvalues -- 0.17496 0.17709 0.17853 0.18156 0.18406 Alpha virt. eigenvalues -- 0.18630 0.18984 0.19093 0.19267 0.19387 Alpha virt. eigenvalues -- 0.19605 0.19817 0.19987 0.20620 0.20899 Alpha virt. eigenvalues -- 0.21072 0.21187 0.21400 0.21470 0.21643 Alpha virt. eigenvalues -- 0.22155 0.22196 0.22495 0.22819 0.23176 Alpha virt. eigenvalues -- 0.23545 0.23597 0.23792 0.23976 0.24225 Alpha virt. eigenvalues -- 0.24680 0.24921 0.25015 0.25308 0.25479 Alpha virt. eigenvalues -- 0.25525 0.25746 0.26042 0.26280 0.26385 Alpha virt. eigenvalues -- 0.26625 0.26824 0.26986 0.27277 0.27344 Alpha virt. eigenvalues -- 0.27445 0.27772 0.27849 0.28133 0.28294 Alpha virt. eigenvalues -- 0.28496 0.28747 0.28828 0.28972 0.29221 Alpha virt. eigenvalues -- 0.29553 0.29681 0.30036 0.30263 0.30348 Alpha virt. eigenvalues -- 0.30654 0.30860 0.30989 0.31351 0.31596 Alpha virt. eigenvalues -- 0.31682 0.31987 0.32086 0.32495 0.32787 Alpha virt. eigenvalues -- 0.33324 0.33591 0.33854 0.34084 0.34273 Alpha virt. eigenvalues -- 0.34586 0.34875 0.34997 0.35456 0.35643 Alpha virt. eigenvalues -- 0.36235 0.36315 0.36538 0.36999 0.37182 Alpha virt. eigenvalues -- 0.37485 0.38080 0.38242 0.38505 0.38937 Alpha virt. eigenvalues -- 0.39107 0.39272 0.39724 0.39999 0.40433 Alpha virt. eigenvalues -- 0.40743 0.41164 0.41283 0.41536 0.41793 Alpha virt. eigenvalues -- 0.41945 0.42115 0.42571 0.42947 0.43231 Alpha virt. eigenvalues -- 0.43664 0.43799 0.44228 0.44693 0.45281 Alpha virt. eigenvalues -- 0.45492 0.45638 0.45830 0.46359 0.46719 Alpha virt. eigenvalues -- 0.46953 0.47334 0.47454 0.47785 0.48203 Alpha virt. eigenvalues -- 0.48453 0.48594 0.48947 0.49436 0.49678 Alpha virt. eigenvalues -- 0.49936 0.50158 0.50373 0.51122 0.51324 Alpha virt. eigenvalues -- 0.51431 0.51918 0.52166 0.52660 0.52789 Alpha virt. eigenvalues -- 0.53463 0.53963 0.54031 0.54531 0.55059 Alpha virt. eigenvalues -- 0.55357 0.55543 0.56149 0.56415 0.56559 Alpha virt. eigenvalues -- 0.56866 0.56974 0.58018 0.58393 0.58532 Alpha virt. eigenvalues -- 0.59092 0.59565 0.59804 0.59868 0.60356 Alpha virt. eigenvalues -- 0.60426 0.60645 0.61198 0.61532 0.62192 Alpha virt. eigenvalues -- 0.62435 0.62534 0.62601 0.63367 0.63843 Alpha virt. eigenvalues -- 0.64026 0.64081 0.64547 0.65009 0.65307 Alpha virt. eigenvalues -- 0.65731 0.66034 0.66146 0.66469 0.66916 Alpha virt. eigenvalues -- 0.67297 0.67604 0.67948 0.68111 0.68413 Alpha virt. eigenvalues -- 0.68638 0.69097 0.69488 0.69757 0.69876 Alpha virt. eigenvalues -- 0.70341 0.70943 0.71216 0.71342 0.72210 Alpha virt. eigenvalues -- 0.72652 0.72931 0.73106 0.73287 0.74029 Alpha virt. eigenvalues -- 0.74166 0.74366 0.74503 0.74693 0.74997 Alpha virt. eigenvalues -- 0.75227 0.75769 0.76051 0.76618 0.76810 Alpha virt. eigenvalues -- 0.76989 0.77127 0.77653 0.78135 0.78319 Alpha virt. eigenvalues -- 0.78433 0.78817 0.79097 0.79367 0.79814 Alpha virt. eigenvalues -- 0.80197 0.80476 0.80980 0.81372 0.81629 Alpha virt. eigenvalues -- 0.81780 0.82331 0.82452 0.82679 0.82865 Alpha virt. eigenvalues -- 0.83298 0.83873 0.84278 0.84530 0.84668 Alpha virt. eigenvalues -- 0.85266 0.85568 0.86077 0.86330 0.86889 Alpha virt. eigenvalues -- 0.87241 0.87930 0.88213 0.88313 0.88600 Alpha virt. eigenvalues -- 0.89121 0.89255 0.89596 0.89843 0.90065 Alpha virt. eigenvalues -- 0.90557 0.90791 0.91047 0.91374 0.91648 Alpha virt. eigenvalues -- 0.91787 0.92000 0.92621 0.93077 0.93196 Alpha virt. eigenvalues -- 0.93553 0.93785 0.94325 0.94933 0.95136 Alpha virt. eigenvalues -- 0.95365 0.95472 0.95730 0.96234 0.96711 Alpha virt. eigenvalues -- 0.96889 0.97283 0.97989 0.98082 0.98352 Alpha virt. eigenvalues -- 0.99037 0.99461 0.99708 0.99987 1.00191 Alpha virt. eigenvalues -- 1.00525 1.00839 1.01221 1.01717 1.02231 Alpha virt. eigenvalues -- 1.02981 1.03245 1.03442 1.04032 1.04478 Alpha virt. eigenvalues -- 1.05226 1.05372 1.05720 1.05911 1.06477 Alpha virt. eigenvalues -- 1.06572 1.07509 1.07826 1.08163 1.08549 Alpha virt. eigenvalues -- 1.09273 1.10114 1.10218 1.10785 1.11022 Alpha virt. eigenvalues -- 1.11256 1.11989 1.12241 1.12789 1.12916 Alpha virt. eigenvalues -- 1.13809 1.14671 1.15534 1.15898 1.16574 Alpha virt. eigenvalues -- 1.16688 1.17201 1.17553 1.18217 1.18895 Alpha virt. eigenvalues -- 1.19161 1.19257 1.20217 1.20538 1.21163 Alpha virt. eigenvalues -- 1.21521 1.21553 1.22671 1.23272 1.23404 Alpha virt. eigenvalues -- 1.23922 1.24721 1.25028 1.25835 1.26065 Alpha virt. eigenvalues -- 1.26623 1.27252 1.27413 1.27864 1.28516 Alpha virt. eigenvalues -- 1.29754 1.30229 1.30360 1.31252 1.31445 Alpha virt. eigenvalues -- 1.32343 1.33227 1.34078 1.34318 1.34636 Alpha virt. eigenvalues -- 1.34955 1.35605 1.35865 1.36838 1.37260 Alpha virt. eigenvalues -- 1.37528 1.39201 1.39595 1.39705 1.40197 Alpha virt. eigenvalues -- 1.40940 1.41739 1.42079 1.42699 1.43064 Alpha virt. eigenvalues -- 1.43966 1.44233 1.44531 1.44780 1.45192 Alpha virt. eigenvalues -- 1.46186 1.46458 1.46578 1.47165 1.47970 Alpha virt. eigenvalues -- 1.48506 1.48783 1.49901 1.50122 1.50754 Alpha virt. eigenvalues -- 1.51032 1.52282 1.52396 1.53081 1.53183 Alpha virt. eigenvalues -- 1.53659 1.54113 1.54892 1.56928 1.57049 Alpha virt. eigenvalues -- 1.57867 1.58152 1.58694 1.58750 1.60026 Alpha virt. eigenvalues -- 1.61012 1.61204 1.61975 1.63379 1.64399 Alpha virt. eigenvalues -- 1.65085 1.65611 1.67280 1.67720 1.67864 Alpha virt. eigenvalues -- 1.68767 1.69365 1.69974 1.71728 1.72059 Alpha virt. eigenvalues -- 1.72259 1.73196 1.73530 1.74358 1.74758 Alpha virt. eigenvalues -- 1.76501 1.77444 1.78461 1.78544 1.80067 Alpha virt. eigenvalues -- 1.80367 1.80495 1.81247 1.82320 1.82976 Alpha virt. eigenvalues -- 1.84101 1.84956 1.85709 1.86728 1.87264 Alpha virt. eigenvalues -- 1.88071 1.88556 1.89429 1.89644 1.90798 Alpha virt. eigenvalues -- 1.91081 1.91704 1.93438 1.94852 1.96602 Alpha virt. eigenvalues -- 1.97167 1.97462 1.99686 2.00366 2.00579 Alpha virt. eigenvalues -- 2.01005 2.02031 2.02786 2.03252 2.05044 Alpha virt. eigenvalues -- 2.05482 2.06481 2.06897 2.07237 2.08258 Alpha virt. eigenvalues -- 2.08916 2.09416 2.10402 2.10961 2.11530 Alpha virt. eigenvalues -- 2.12440 2.13932 2.15333 2.16311 2.17354 Alpha virt. eigenvalues -- 2.17558 2.18558 2.19480 2.19893 2.20897 Alpha virt. eigenvalues -- 2.22464 2.24175 2.25855 2.26366 2.27791 Alpha virt. eigenvalues -- 2.28325 2.30419 2.31220 2.31789 2.32272 Alpha virt. eigenvalues -- 2.34048 2.34999 2.36472 2.37366 2.37992 Alpha virt. eigenvalues -- 2.38712 2.39679 2.40732 2.41909 2.42463 Alpha virt. eigenvalues -- 2.43553 2.45793 2.46191 2.46808 2.48265 Alpha virt. eigenvalues -- 2.48752 2.50893 2.51162 2.51959 2.53659 Alpha virt. eigenvalues -- 2.54583 2.54887 2.55625 2.56621 2.56839 Alpha virt. eigenvalues -- 2.58460 2.59953 2.61482 2.62274 2.62930 Alpha virt. eigenvalues -- 2.64913 2.65892 2.67582 2.68732 2.68951 Alpha virt. eigenvalues -- 2.70442 2.71086 2.72155 2.75369 2.76255 Alpha virt. eigenvalues -- 2.78035 2.80317 2.80673 2.83764 2.84692 Alpha virt. eigenvalues -- 2.85781 2.86762 2.89885 2.90402 2.90881 Alpha virt. eigenvalues -- 2.91107 2.91609 2.92405 2.92744 2.93788 Alpha virt. eigenvalues -- 2.94148 2.95328 2.96112 2.96786 2.97679 Alpha virt. eigenvalues -- 2.97852 2.98241 2.99215 2.99689 3.00634 Alpha virt. eigenvalues -- 3.03356 3.03892 3.05305 3.05541 3.06273 Alpha virt. eigenvalues -- 3.08599 3.09078 3.10350 3.11417 3.12055 Alpha virt. eigenvalues -- 3.12942 3.14720 3.15109 3.15320 3.16579 Alpha virt. eigenvalues -- 3.16896 3.17490 3.18691 3.19837 3.20334 Alpha virt. eigenvalues -- 3.20678 3.21494 3.23150 3.24355 3.24965 Alpha virt. eigenvalues -- 3.25769 3.27139 3.28279 3.28746 3.29669 Alpha virt. eigenvalues -- 3.30796 3.31246 3.31314 3.32692 3.33177 Alpha virt. eigenvalues -- 3.34828 3.34986 3.35341 3.36375 3.37399 Alpha virt. eigenvalues -- 3.37513 3.38051 3.38593 3.39944 3.41080 Alpha virt. eigenvalues -- 3.41583 3.41996 3.42286 3.42672 3.42859 Alpha virt. eigenvalues -- 3.43829 3.43905 3.45510 3.45864 3.46150 Alpha virt. eigenvalues -- 3.46828 3.47449 3.47658 3.48597 3.49107 Alpha virt. eigenvalues -- 3.49648 3.49903 3.50658 3.51280 3.51441 Alpha virt. eigenvalues -- 3.52310 3.53497 3.54373 3.54607 3.55622 Alpha virt. eigenvalues -- 3.56180 3.56665 3.57104 3.58004 3.59201 Alpha virt. eigenvalues -- 3.59808 3.59954 3.60384 3.61013 3.61635 Alpha virt. eigenvalues -- 3.61732 3.61948 3.62856 3.63407 3.63675 Alpha virt. eigenvalues -- 3.64947 3.65231 3.65724 3.66047 3.67126 Alpha virt. eigenvalues -- 3.67238 3.67530 3.68171 3.69084 3.69321 Alpha virt. eigenvalues -- 3.70334 3.70935 3.71116 3.71450 3.72369 Alpha virt. eigenvalues -- 3.73451 3.73673 3.73730 3.74142 3.75511 Alpha virt. eigenvalues -- 3.75684 3.77242 3.78459 3.79041 3.79354 Alpha virt. eigenvalues -- 3.79779 3.80275 3.81074 3.81843 3.82697 Alpha virt. eigenvalues -- 3.83457 3.84740 3.85843 3.86071 3.87015 Alpha virt. eigenvalues -- 3.87668 3.89176 3.89686 3.89950 3.90372 Alpha virt. eigenvalues -- 3.91616 3.91741 3.93364 3.94011 3.94897 Alpha virt. eigenvalues -- 3.95268 3.96890 3.98849 4.00359 4.00602 Alpha virt. eigenvalues -- 4.02894 4.03534 4.04326 4.04455 4.05944 Alpha virt. eigenvalues -- 4.06871 4.07885 4.08871 4.09008 4.10007 Alpha virt. eigenvalues -- 4.10524 4.10863 4.11565 4.13117 4.14165 Alpha virt. eigenvalues -- 4.15037 4.15500 4.17768 4.18339 4.19303 Alpha virt. eigenvalues -- 4.20481 4.21962 4.22174 4.23775 4.25391 Alpha virt. eigenvalues -- 4.27455 4.27726 4.32642 4.34712 4.35541 Alpha virt. eigenvalues -- 4.38836 4.41988 4.44748 4.46139 4.53317 Alpha virt. eigenvalues -- 4.53784 4.54719 4.56816 4.59405 4.61640 Alpha virt. eigenvalues -- 4.68521 4.70475 4.71616 4.79411 4.82554 Alpha virt. eigenvalues -- 4.84104 4.84238 4.84515 4.87038 4.89622 Alpha virt. eigenvalues -- 4.92237 4.99128 5.02014 5.04833 5.05699 Alpha virt. eigenvalues -- 5.08466 5.09728 5.10638 5.12991 5.14320 Alpha virt. eigenvalues -- 5.14655 5.16063 5.17927 5.19690 5.21609 Alpha virt. eigenvalues -- 5.24143 5.24988 5.29549 5.31132 5.32084 Alpha virt. eigenvalues -- 5.35765 5.38190 5.40195 5.44723 5.50636 Alpha virt. eigenvalues -- 5.55355 5.58017 5.64651 5.66133 5.73582 Alpha virt. eigenvalues -- 5.78397 5.83901 5.98995 6.01293 6.41340 Alpha virt. eigenvalues -- 6.48029 6.56133 6.67308 6.83672 6.89200 Alpha virt. eigenvalues -- 7.03658 7.16450 7.20391 7.31566 7.55029 Alpha virt. eigenvalues -- 8.21253 8.28300 8.29049 8.29873 8.32231 Alpha virt. eigenvalues -- 8.33132 8.37726 8.38224 8.39656 8.40127 Alpha virt. eigenvalues -- 8.42509 8.43964 8.44864 8.45936 8.46332 Alpha virt. eigenvalues -- 8.49230 8.51698 8.52744 8.53021 8.53872 Alpha virt. eigenvalues -- 8.54639 8.55437 8.56427 8.57836 8.58479 Alpha virt. eigenvalues -- 8.59406 8.60788 8.61513 8.62765 8.65062 Alpha virt. eigenvalues -- 8.68879 8.69552 8.70087 8.71884 8.72587 Alpha virt. eigenvalues -- 8.73958 8.74128 8.77341 8.78408 8.79249 Alpha virt. eigenvalues -- 8.80455 8.81735 8.82375 8.84672 8.87248 Alpha virt. eigenvalues -- 8.87561 8.89651 8.91024 8.93600 8.94201 Alpha virt. eigenvalues -- 8.98380 9.00995 9.11848 9.18699 9.22655 Alpha virt. eigenvalues -- 9.25017 9.28935 9.32008 9.54553 9.62291 Alpha virt. eigenvalues -- 9.79706 9.84217 17.43678 17.82918 17.94409 Alpha virt. eigenvalues -- 23.80910 23.83948 23.96731 24.02141 24.08913 Alpha virt. eigenvalues -- 24.10901 24.12922 24.14052 24.14685 24.16570 Alpha virt. eigenvalues -- 24.17350 24.18312 24.19572 24.21470 24.24760 Alpha virt. eigenvalues -- 24.27062 24.28919 24.29816 24.31104 24.35720 Alpha virt. eigenvalues -- 24.36253 24.39505 35.74047 35.75701 35.85870 Alpha virt. eigenvalues -- 35.86674 35.99711 50.31806 67.02658 67.06188 Alpha virt. eigenvalues -- 189.63244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.363742 -0.007063 0.000012 0.015681 -0.016362 -0.005220 2 F -0.007063 9.255633 0.000179 -0.004526 -0.000818 -0.001512 3 F 0.000012 0.000179 9.331844 0.003065 0.000673 0.000114 4 O 0.015681 -0.004526 0.003065 8.433927 0.050725 -0.022780 5 N -0.016362 -0.000818 0.000673 0.050725 6.912313 -0.338081 6 N -0.005220 -0.001512 0.000114 -0.022780 -0.338081 7.506300 7 N 0.000163 -0.000238 0.000957 -0.005043 0.103582 -0.040349 8 N -0.227745 0.000090 -0.000029 0.019910 -0.014527 0.012686 9 N 0.000063 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.007306 -0.002517 0.001087 0.016323 0.033811 0.207009 11 C -0.012409 -0.007013 -0.012050 -0.030251 0.192010 -0.109706 12 C 0.236194 -0.088510 -0.001650 -0.039706 -0.588704 -0.063567 13 C 0.175106 -0.115506 -0.036975 0.160871 -0.065737 -0.013198 14 C 0.245412 -0.030391 0.004315 -0.110046 -0.005470 -0.000122 15 C -0.176885 -0.028623 -0.004120 0.119597 -0.001144 0.003088 16 C -1.852078 0.028498 0.000230 -0.014125 0.014031 0.003602 17 C -3.738595 -0.002129 -0.000004 -0.066497 0.002355 0.018544 18 C 3.122404 0.005096 0.000014 -0.024218 0.006339 -0.007970 19 C -0.017976 -0.000000 -0.000000 -0.000280 -0.000241 0.000209 20 C 0.316159 -0.000039 -0.000002 0.015559 0.000082 0.000367 21 C -0.248758 -0.000024 -0.000000 0.001136 -0.000207 0.001694 22 C -0.033605 -0.000002 -0.000000 0.003165 -0.000321 0.000154 23 C -0.041598 -0.000001 0.000000 0.000935 -0.000948 0.000642 24 C -0.064676 -0.000002 0.000002 -0.010298 0.002002 -0.001957 25 C 0.362732 0.000084 -0.000002 0.022045 -0.001849 -0.005864 26 C -0.029444 0.037950 -0.064921 -0.049506 0.093071 0.058016 27 C 0.056235 0.021212 -0.027214 -0.039127 0.184980 0.048124 28 C 0.023271 -0.003558 0.273019 0.077172 0.061641 -0.003208 29 C -0.006866 0.089156 -0.179875 0.028206 0.031558 0.011544 30 C -0.029507 0.027976 0.031565 -0.011965 0.032379 -0.017244 31 C -0.116805 0.132207 0.021627 -0.054955 0.095395 -0.014061 32 H 0.000541 -0.000057 -0.000016 0.001580 0.023446 -0.054398 33 H -0.000591 0.003035 -0.001286 -0.001310 -0.085414 0.013509 34 H 0.005567 -0.001951 0.000559 0.029302 -0.095641 0.122269 35 H -0.179808 0.021190 0.000183 -0.012756 -0.001747 -0.005833 36 H -0.218073 -0.000038 -0.000000 -0.000206 -0.000889 0.000642 37 H 0.017886 0.000003 0.000000 -0.000281 0.000231 -0.000176 38 H 0.000383 -0.000000 -0.000000 0.000032 0.000009 0.000006 39 H 0.000196 0.000000 -0.000000 -0.000323 -0.000107 0.000439 40 H 0.001761 0.000048 -0.000009 0.001626 0.004705 -0.009783 41 H -0.000184 -0.001420 -0.027356 -0.002967 0.017734 -0.017919 42 H 0.000019 -0.001580 -0.014444 -0.000587 0.000023 -0.000204 43 H 0.001172 -0.025491 -0.001571 0.000142 -0.001602 0.000288 44 H -0.000232 0.005395 -0.000181 0.005748 0.023655 -0.017497 45 H -0.109138 -0.004792 0.000050 0.005198 -0.111445 0.054882 46 H -0.006302 -0.001530 0.000880 -0.016400 -0.002727 0.002185 47 H -0.006712 0.000445 -0.000233 -0.001395 -0.000260 0.000593 48 H 0.002127 0.003145 -0.001573 0.007465 0.001818 -0.002308 7 8 9 10 11 12 1 S 0.000163 -0.227745 0.000063 0.007306 -0.012409 0.236194 2 F -0.000238 0.000090 0.000000 -0.002517 -0.007013 -0.088510 3 F 0.000957 -0.000029 0.000000 0.001087 -0.012050 -0.001650 4 O -0.005043 0.019910 0.000000 0.016323 -0.030251 -0.039706 5 N 0.103582 -0.014527 0.000000 0.033811 0.192010 -0.588704 6 N -0.040349 0.012686 0.000000 0.207009 -0.109706 -0.063567 7 N 6.985328 -0.000384 0.000000 0.280060 0.052820 0.070988 8 N -0.000384 7.124992 0.000042 0.002172 0.001422 0.192487 9 N 0.000000 0.000042 7.046666 0.000000 -0.000000 -0.000003 10 C 0.280060 0.002172 0.000000 5.107305 -0.299754 -0.098773 11 C 0.052820 0.001422 -0.000000 -0.299754 6.552111 -1.305710 12 C 0.070988 0.192487 -0.000003 -0.098773 -1.305710 14.852656 13 C 0.009162 0.021065 -0.000006 -0.007993 0.322350 -2.842842 14 C 0.011800 -0.330536 0.000028 -0.033117 -0.058286 0.672564 15 C 0.001402 0.131798 -0.000000 0.002524 -0.021855 -0.237972 16 C 0.004504 0.376797 -0.000190 -0.020584 0.019606 0.111144 17 C -0.000660 0.133539 -0.000222 -0.006969 0.010784 -0.061816 18 C 0.001278 -0.296923 -0.004821 0.004108 -0.018276 -0.196287 19 C -0.000004 -0.002768 -0.470301 -0.000231 0.000088 0.001411 20 C 0.000153 -0.229692 0.034989 -0.000507 -0.000698 0.003455 21 C -0.000081 -0.104243 0.003580 -0.000842 0.000494 -0.001825 22 C -0.000014 -0.032095 -0.057520 -0.000111 0.000241 0.005374 23 C 0.000003 0.018974 0.769283 -0.000149 -0.000148 0.007306 24 C -0.000023 0.047605 -0.030196 -0.000970 0.001497 -0.003056 25 C -0.000040 0.122376 0.006136 0.003643 -0.000805 0.032491 26 C -0.017500 0.034963 -0.000003 0.048902 0.263006 -2.118106 27 C -0.005172 -0.021179 0.000000 0.040885 -0.000121 -1.548202 28 C 0.018148 -0.004210 0.000000 0.021153 -0.174356 0.270989 29 C -0.009646 0.001128 -0.000000 -0.001818 0.076885 -0.290668 30 C 0.005256 -0.005335 0.000000 0.000905 -0.023720 -0.535109 31 C -0.003261 0.010861 -0.000000 -0.000389 0.006307 -0.800083 32 H -0.025792 0.000289 0.000000 0.416323 -0.040376 0.063678 33 H -0.022346 0.000194 0.000000 -0.032787 0.388796 0.140058 34 H 0.000031 0.005067 -0.000024 -0.005140 -0.034475 0.136441 35 H 0.000073 0.026142 0.000000 -0.003475 -0.002358 0.029166 36 H 0.000001 0.023164 -0.000055 0.000096 -0.000361 -0.005537 37 H -0.000008 0.002446 0.000351 -0.000080 0.000240 -0.000825 38 H 0.000000 -0.000109 -0.005518 0.000006 -0.000005 0.000059 39 H -0.000006 0.000117 -0.005098 -0.000124 0.000152 -0.000009 40 H 0.000055 -0.011494 -0.000073 0.001487 -0.001314 -0.017596 41 H 0.000767 -0.000391 0.000000 -0.000619 0.005512 -0.046046 42 H 0.000003 0.000014 -0.000000 0.000161 0.002241 -0.005237 43 H 0.000256 -0.000198 -0.000000 -0.000130 0.000633 0.003782 44 H -0.006106 0.017799 -0.000000 0.001261 0.039701 0.481439 45 H 0.005536 -0.046971 -0.000006 -0.036219 0.018714 0.156670 46 H -0.000051 -0.016552 0.000001 -0.001532 0.005579 -0.021145 47 H 0.000069 0.012019 0.000000 0.000266 -0.000998 -0.033477 48 H 0.000229 0.010049 -0.000000 0.001222 -0.009214 0.022145 13 14 15 16 17 18 1 S 0.175106 0.245412 -0.176885 -1.852078 -3.738595 3.122404 2 F -0.115506 -0.030391 -0.028623 0.028498 -0.002129 0.005096 3 F -0.036975 0.004315 -0.004120 0.000230 -0.000004 0.000014 4 O 0.160871 -0.110046 0.119597 -0.014125 -0.066497 -0.024218 5 N -0.065737 -0.005470 -0.001144 0.014031 0.002355 0.006339 6 N -0.013198 -0.000122 0.003088 0.003602 0.018544 -0.007970 7 N 0.009162 0.011800 0.001402 0.004504 -0.000660 0.001278 8 N 0.021065 -0.330536 0.131798 0.376797 0.133539 -0.296923 9 N -0.000006 0.000028 -0.000000 -0.000190 -0.000222 -0.004821 10 C -0.007993 -0.033117 0.002524 -0.020584 -0.006969 0.004108 11 C 0.322350 -0.058286 -0.021855 0.019606 0.010784 -0.018276 12 C -2.842842 0.672564 -0.237972 0.111144 -0.061816 -0.196287 13 C 13.271367 -1.274190 0.270063 -2.061174 -0.175076 0.092266 14 C -1.274190 8.939164 -0.839044 1.310447 -0.372708 0.475873 15 C 0.270063 -0.839044 6.519997 -0.802410 0.077500 -0.032956 16 C -2.061174 1.310447 -0.802410 10.943967 1.770124 -3.603793 17 C -0.175076 -0.372708 0.077500 1.770124 13.299352 -5.534230 18 C 0.092266 0.475873 -0.032956 -3.603793 -5.534230 12.311505 19 C 0.000738 -0.006677 -0.000428 0.039594 0.064039 0.138378 20 C -0.022910 0.027270 0.030481 -0.436875 -0.936421 1.050535 21 C -0.016600 0.022358 0.009117 -0.333382 0.905462 -0.235879 22 C -0.014231 0.008620 0.003790 0.009846 0.058750 0.009730 23 C -0.011253 -0.008166 -0.004628 0.066002 0.016372 -0.255845 24 C 0.014932 -0.038948 -0.018506 0.237776 0.376093 -0.336472 25 C -0.021994 -0.001870 -0.050708 -0.013854 -1.526104 0.231721 26 C 2.367919 -1.474607 0.451631 -0.869877 0.055263 -0.177109 27 C -1.126339 -0.627448 -0.025202 -0.266240 -0.049748 0.063441 28 C -0.140985 0.159138 -0.114746 0.048654 -0.016336 0.019669 29 C -0.240035 -0.099913 0.002789 -0.013535 0.002567 -0.002214 30 C -1.662321 -0.067076 -0.113358 0.090474 0.007004 0.020932 31 C -0.333104 -0.512170 0.093072 -0.287818 0.119163 -0.044044 32 H -0.031681 -0.000667 -0.000163 0.000030 0.000013 -0.000780 33 H -0.020198 0.012100 -0.001440 0.003698 -0.000466 0.001133 34 H -0.134330 -0.007577 -0.099005 0.084307 0.023637 -0.085455 35 H -0.209995 0.255990 -0.033259 0.004558 0.093337 0.083497 36 H -0.013522 -0.000876 0.001111 -0.018377 0.680458 -0.259244 37 H 0.009850 -0.003646 -0.000731 0.004180 -0.028484 -0.006237 38 H -0.000740 0.000160 0.000073 -0.000314 0.009396 -0.003689 39 H -0.001635 0.000498 -0.000217 0.001667 -0.000497 -0.003429 40 H 0.078414 -0.021866 0.013626 -0.004230 0.025640 -0.008846 41 H 0.044733 -0.033079 0.023739 -0.006809 0.002843 0.001389 42 H 0.012153 -0.005927 0.001711 -0.000323 0.000028 -0.000024 43 H 0.009311 -0.001810 0.003653 -0.003200 -0.000080 -0.000554 44 H -0.187083 0.027708 0.004690 -0.006153 -0.008102 0.003902 45 H -0.073537 0.113071 -0.082687 0.276897 0.080149 -0.118132 46 H -0.014883 -0.001662 0.317447 0.048206 -0.003843 -0.023675 47 H -0.016524 -0.096588 0.545193 0.005122 0.016512 -0.043111 48 H 0.009234 -0.162558 0.519021 -0.102773 -0.011474 0.007709 19 20 21 22 23 24 1 S -0.017976 0.316159 -0.248758 -0.033605 -0.041598 -0.064676 2 F -0.000000 -0.000039 -0.000024 -0.000002 -0.000001 -0.000002 3 F -0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000002 4 O -0.000280 0.015559 0.001136 0.003165 0.000935 -0.010298 5 N -0.000241 0.000082 -0.000207 -0.000321 -0.000948 0.002002 6 N 0.000209 0.000367 0.001694 0.000154 0.000642 -0.001957 7 N -0.000004 0.000153 -0.000081 -0.000014 0.000003 -0.000023 8 N -0.002768 -0.229692 -0.104243 -0.032095 0.018974 0.047605 9 N -0.470301 0.034989 0.003580 -0.057520 0.769283 -0.030196 10 C -0.000231 -0.000507 -0.000842 -0.000111 -0.000149 -0.000970 11 C 0.000088 -0.000698 0.000494 0.000241 -0.000148 0.001497 12 C 0.001411 0.003455 -0.001825 0.005374 0.007306 -0.003056 13 C 0.000738 -0.022910 -0.016600 -0.014231 -0.011253 0.014932 14 C -0.006677 0.027270 0.022358 0.008620 -0.008166 -0.038948 15 C -0.000428 0.030481 0.009117 0.003790 -0.004628 -0.018506 16 C 0.039594 -0.436875 -0.333382 0.009846 0.066002 0.237776 17 C 0.064039 -0.936421 0.905462 0.058750 0.016372 0.376093 18 C 0.138378 1.050535 -0.235879 0.009730 -0.255845 -0.336472 19 C 13.599642 -1.184989 -0.389389 0.445890 -5.254906 0.491992 20 C -1.184989 6.682073 0.526207 -0.675536 0.278814 -1.210531 21 C -0.389389 0.526207 5.884934 0.387549 -0.045574 -0.091936 22 C 0.445890 -0.675536 0.387549 6.779409 0.223945 -0.857997 23 C -5.254906 0.278814 -0.045574 0.223945 8.776359 0.262302 24 C 0.491992 -1.210531 -0.091936 -0.857997 0.262302 7.490795 25 C -0.599566 1.060037 -0.506625 -0.299400 0.098317 -0.202030 26 C 0.001130 -0.019353 -0.000615 0.000658 0.000165 0.007252 27 C -0.000223 0.012376 0.001778 0.000165 -0.000474 -0.012675 28 C -0.000040 0.001837 -0.000166 -0.000005 -0.000068 -0.002008 29 C 0.000001 0.000584 0.000088 0.000013 -0.000006 -0.000138 30 C -0.000001 -0.001548 0.000383 -0.000045 0.000005 0.000455 31 C 0.000103 -0.004780 0.006202 0.000013 0.000193 0.002419 32 H -0.000017 -0.000618 -0.000196 -0.000041 0.000103 0.000639 33 H 0.000001 0.000430 0.000045 0.000019 0.000000 -0.000096 34 H 0.003346 -0.006384 0.004433 0.011284 0.012958 0.002368 35 H -0.000213 -0.001457 0.012436 -0.000127 -0.000496 -0.002515 36 H 0.004846 -0.082334 0.065708 -0.003763 0.013524 0.011077 37 H 0.007550 -0.054581 0.392533 -0.028404 -0.007210 0.001827 38 H -0.031175 0.022601 -0.024052 0.385879 -0.052868 0.017269 39 H -0.023950 0.020079 0.001038 0.032134 -0.049094 0.375475 40 H 0.002694 -0.083357 -0.001691 -0.021026 -0.024142 0.060201 41 H 0.000016 -0.001546 0.000036 -0.000133 -0.000215 0.000184 42 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 43 H 0.000000 -0.000023 -0.000015 -0.000001 0.000000 0.000006 44 H 0.000075 -0.001486 -0.000755 -0.000163 0.000010 0.000658 45 H 0.001703 0.007450 -0.001207 -0.001829 0.004761 0.005869 46 H 0.000093 -0.002470 0.002161 0.000656 0.001094 -0.000156 47 H -0.000010 -0.004270 -0.002332 -0.000270 -0.000207 0.002052 48 H -0.000013 0.002968 0.000267 0.000093 -0.000142 -0.001669 25 26 27 28 29 30 1 S 0.362732 -0.029444 0.056235 0.023271 -0.006866 -0.029507 2 F 0.000084 0.037950 0.021212 -0.003558 0.089156 0.027976 3 F -0.000002 -0.064921 -0.027214 0.273019 -0.179875 0.031565 4 O 0.022045 -0.049506 -0.039127 0.077172 0.028206 -0.011965 5 N -0.001849 0.093071 0.184980 0.061641 0.031558 0.032379 6 N -0.005864 0.058016 0.048124 -0.003208 0.011544 -0.017244 7 N -0.000040 -0.017500 -0.005172 0.018148 -0.009646 0.005256 8 N 0.122376 0.034963 -0.021179 -0.004210 0.001128 -0.005335 9 N 0.006136 -0.000003 0.000000 0.000000 -0.000000 0.000000 10 C 0.003643 0.048902 0.040885 0.021153 -0.001818 0.000905 11 C -0.000805 0.263006 -0.000121 -0.174356 0.076885 -0.023720 12 C 0.032491 -2.118106 -1.548202 0.270989 -0.290668 -0.535109 13 C -0.021994 2.367919 -1.126339 -0.140985 -0.240035 -1.662321 14 C -0.001870 -1.474607 -0.627448 0.159138 -0.099913 -0.067076 15 C -0.050708 0.451631 -0.025202 -0.114746 0.002789 -0.113358 16 C -0.013854 -0.869877 -0.266240 0.048654 -0.013535 0.090474 17 C -1.526104 0.055263 -0.049748 -0.016336 0.002567 0.007004 18 C 0.231721 -0.177109 0.063441 0.019669 -0.002214 0.020932 19 C -0.599566 0.001130 -0.000223 -0.000040 0.000001 -0.000001 20 C 1.060037 -0.019353 0.012376 0.001837 0.000584 -0.001548 21 C -0.506625 -0.000615 0.001778 -0.000166 0.000088 0.000383 22 C -0.299400 0.000658 0.000165 -0.000005 0.000013 -0.000045 23 C 0.098317 0.000165 -0.000474 -0.000068 -0.000006 0.000005 24 C -0.202030 0.007252 -0.012675 -0.002008 -0.000138 0.000455 25 C 7.020017 -0.021994 0.004083 0.002086 -0.000937 0.000423 26 C -0.021994 9.621006 -0.065937 -1.258784 -0.079027 -2.468494 27 C 0.004083 -0.065937 8.588001 -0.223330 -0.280868 1.184906 28 C 0.002086 -1.258784 -0.223330 7.563164 -0.134542 -0.129576 29 C -0.000937 -0.079027 -0.280868 -0.134542 6.924450 0.489617 30 C 0.000423 -2.468494 1.184906 -0.129576 0.489617 10.738511 31 C -0.013115 1.415284 -0.000507 -0.134878 -0.803032 -1.655051 32 H 0.000445 -0.001580 -0.004025 0.000634 -0.000611 -0.000706 33 H -0.000071 -0.005338 -0.021615 0.018700 0.008699 -0.043914 34 H -0.013494 -0.114697 -0.036149 0.009300 0.016817 -0.010104 35 H -0.011443 -0.131905 -0.014971 0.015516 0.020344 0.120525 36 H -0.056990 -0.000608 -0.000887 -0.000207 0.000006 0.000293 37 H 0.023593 0.001036 0.000183 0.000001 0.000003 0.000011 38 H -0.000191 -0.000048 -0.000008 0.000000 0.000000 -0.000001 39 H -0.038056 -0.000200 -0.000052 -0.000015 0.000002 -0.000005 40 H 0.374464 0.015711 0.000173 -0.000806 -0.000011 0.000342 41 H 0.000137 -0.028291 0.458502 -0.072853 -0.039717 0.032679 42 H -0.000009 -0.010510 0.004322 -0.070262 0.385784 -0.048746 43 H 0.000027 -0.002433 0.011695 -0.004999 -0.115134 0.374942 44 H 0.001116 -0.024400 -0.020776 -0.001968 0.007769 0.043086 45 H -0.016223 -0.077063 0.013016 0.006364 -0.000840 -0.020998 46 H 0.006150 0.046071 0.012905 -0.009490 -0.001463 0.002156 47 H 0.001902 0.022630 -0.002800 -0.009959 0.002719 0.005369 48 H -0.002331 0.006630 0.031033 -0.002553 0.011779 0.016670 31 32 33 34 35 36 1 S -0.116805 0.000541 -0.000591 0.005567 -0.179808 -0.218073 2 F 0.132207 -0.000057 0.003035 -0.001951 0.021190 -0.000038 3 F 0.021627 -0.000016 -0.001286 0.000559 0.000183 -0.000000 4 O -0.054955 0.001580 -0.001310 0.029302 -0.012756 -0.000206 5 N 0.095395 0.023446 -0.085414 -0.095641 -0.001747 -0.000889 6 N -0.014061 -0.054398 0.013509 0.122269 -0.005833 0.000642 7 N -0.003261 -0.025792 -0.022346 0.000031 0.000073 0.000001 8 N 0.010861 0.000289 0.000194 0.005067 0.026142 0.023164 9 N -0.000000 0.000000 0.000000 -0.000024 0.000000 -0.000055 10 C -0.000389 0.416323 -0.032787 -0.005140 -0.003475 0.000096 11 C 0.006307 -0.040376 0.388796 -0.034475 -0.002358 -0.000361 12 C -0.800083 0.063678 0.140058 0.136441 0.029166 -0.005537 13 C -0.333104 -0.031681 -0.020198 -0.134330 -0.209995 -0.013522 14 C -0.512170 -0.000667 0.012100 -0.007577 0.255990 -0.000876 15 C 0.093072 -0.000163 -0.001440 -0.099005 -0.033259 0.001111 16 C -0.287818 0.000030 0.003698 0.084307 0.004558 -0.018377 17 C 0.119163 0.000013 -0.000466 0.023637 0.093337 0.680458 18 C -0.044044 -0.000780 0.001133 -0.085455 0.083497 -0.259244 19 C 0.000103 -0.000017 0.000001 0.003346 -0.000213 0.004846 20 C -0.004780 -0.000618 0.000430 -0.006384 -0.001457 -0.082334 21 C 0.006202 -0.000196 0.000045 0.004433 0.012436 0.065708 22 C 0.000013 -0.000041 0.000019 0.011284 -0.000127 -0.003763 23 C 0.000193 0.000103 0.000000 0.012958 -0.000496 0.013524 24 C 0.002419 0.000639 -0.000096 0.002368 -0.002515 0.011077 25 C -0.013115 0.000445 -0.000071 -0.013494 -0.011443 -0.056990 26 C 1.415284 -0.001580 -0.005338 -0.114697 -0.131905 -0.000608 27 C -0.000507 -0.004025 -0.021615 -0.036149 -0.014971 -0.000887 28 C -0.134878 0.000634 0.018700 0.009300 0.015516 -0.000207 29 C -0.803032 -0.000611 0.008699 0.016817 0.020344 0.000006 30 C -1.655051 -0.000706 -0.043914 -0.010104 0.120525 0.000293 31 C 8.677310 -0.002066 -0.020943 -0.013174 -0.037770 0.002266 32 H -0.002066 0.678807 0.001221 0.003652 -0.000309 0.000014 33 H -0.020943 0.001221 0.662677 0.001339 0.005206 -0.000004 34 H -0.013174 0.003652 0.001339 0.704959 0.005713 0.000314 35 H -0.037770 -0.000309 0.005206 0.005713 0.922690 0.008399 36 H 0.002266 0.000014 -0.000004 0.000314 0.008399 0.893806 37 H 0.000080 -0.000023 -0.000000 -0.001104 -0.000369 -0.038937 38 H -0.000008 0.000007 0.000000 0.000131 0.000002 0.001585 39 H -0.000026 -0.000002 0.000005 0.001618 0.000022 -0.000294 40 H 0.003242 -0.000206 -0.000154 -0.044126 -0.003277 -0.001318 41 H 0.025411 -0.000474 -0.002601 -0.045111 -0.002443 0.000081 42 H 0.013189 -0.000001 -0.000352 -0.000385 -0.000316 0.000000 43 H -0.008496 -0.000038 -0.000073 0.000098 -0.006911 -0.000003 44 H 0.017450 0.002379 -0.021803 -0.006949 -0.024108 -0.000925 45 H -0.042910 -0.006081 0.020084 0.032874 0.028355 -0.000700 46 H -0.002471 -0.000133 0.000258 0.014187 0.007397 -0.000638 47 H 0.016386 0.000012 -0.000298 0.000677 -0.032548 0.001320 48 H 0.053829 0.000047 -0.000464 -0.007481 -0.016647 -0.000466 37 38 39 40 41 42 1 S 0.017886 0.000383 0.000196 0.001761 -0.000184 0.000019 2 F 0.000003 -0.000000 0.000000 0.000048 -0.001420 -0.001580 3 F 0.000000 -0.000000 -0.000000 -0.000009 -0.027356 -0.014444 4 O -0.000281 0.000032 -0.000323 0.001626 -0.002967 -0.000587 5 N 0.000231 0.000009 -0.000107 0.004705 0.017734 0.000023 6 N -0.000176 0.000006 0.000439 -0.009783 -0.017919 -0.000204 7 N -0.000008 0.000000 -0.000006 0.000055 0.000767 0.000003 8 N 0.002446 -0.000109 0.000117 -0.011494 -0.000391 0.000014 9 N 0.000351 -0.005518 -0.005098 -0.000073 0.000000 -0.000000 10 C -0.000080 0.000006 -0.000124 0.001487 -0.000619 0.000161 11 C 0.000240 -0.000005 0.000152 -0.001314 0.005512 0.002241 12 C -0.000825 0.000059 -0.000009 -0.017596 -0.046046 -0.005237 13 C 0.009850 -0.000740 -0.001635 0.078414 0.044733 0.012153 14 C -0.003646 0.000160 0.000498 -0.021866 -0.033079 -0.005927 15 C -0.000731 0.000073 -0.000217 0.013626 0.023739 0.001711 16 C 0.004180 -0.000314 0.001667 -0.004230 -0.006809 -0.000323 17 C -0.028484 0.009396 -0.000497 0.025640 0.002843 0.000028 18 C -0.006237 -0.003689 -0.003429 -0.008846 0.001389 -0.000024 19 C 0.007550 -0.031175 -0.023950 0.002694 0.000016 0.000000 20 C -0.054581 0.022601 0.020079 -0.083357 -0.001546 -0.000000 21 C 0.392533 -0.024052 0.001038 -0.001691 0.000036 0.000000 22 C -0.028404 0.385879 0.032134 -0.021026 -0.000133 0.000000 23 C -0.007210 -0.052868 -0.049094 -0.024142 -0.000215 -0.000000 24 C 0.001827 0.017269 0.375475 0.060201 0.000184 -0.000001 25 C 0.023593 -0.000191 -0.038056 0.374464 0.000137 -0.000009 26 C 0.001036 -0.000048 -0.000200 0.015711 -0.028291 -0.010510 27 C 0.000183 -0.000008 -0.000052 0.000173 0.458502 0.004322 28 C 0.000001 0.000000 -0.000015 -0.000806 -0.072853 -0.070262 29 C 0.000003 0.000000 0.000002 -0.000011 -0.039717 0.385784 30 C 0.000011 -0.000001 -0.000005 0.000342 0.032679 -0.048746 31 C 0.000080 -0.000008 -0.000026 0.003242 0.025411 0.013189 32 H -0.000023 0.000007 -0.000002 -0.000206 -0.000474 -0.000001 33 H -0.000000 0.000000 0.000005 -0.000154 -0.002601 -0.000352 34 H -0.001104 0.000131 0.001618 -0.044126 -0.045111 -0.000385 35 H -0.000369 0.000002 0.000022 -0.003277 -0.002443 -0.000316 36 H -0.038937 0.001585 -0.000294 -0.001318 0.000081 0.000000 37 H 0.729707 -0.016558 0.001959 -0.001860 0.000009 0.000000 38 H -0.016558 0.659712 -0.000834 0.002229 -0.000002 0.000000 39 H 0.001959 -0.000834 0.654791 -0.019118 -0.000055 -0.000000 40 H -0.001860 0.002229 -0.019118 0.749095 0.002328 0.000008 41 H 0.000009 -0.000002 -0.000055 0.002328 0.717481 0.002455 42 H 0.000000 0.000000 -0.000000 0.000008 0.002455 0.676451 43 H -0.000000 0.000000 -0.000000 0.000005 0.001408 0.000106 44 H 0.000227 -0.000008 -0.000001 0.000875 0.000944 -0.000078 45 H 0.000198 -0.000134 -0.000011 -0.005242 -0.007583 -0.000260 46 H 0.000378 -0.000042 0.000297 -0.008251 -0.003188 -0.000144 47 H -0.000378 0.000031 -0.000047 0.002274 -0.000147 0.000076 48 H 0.000019 -0.000000 -0.000027 0.001217 0.000352 -0.000646 43 44 45 46 47 48 1 S 0.001172 -0.000232 -0.109138 -0.006302 -0.006712 0.002127 2 F -0.025491 0.005395 -0.004792 -0.001530 0.000445 0.003145 3 F -0.001571 -0.000181 0.000050 0.000880 -0.000233 -0.001573 4 O 0.000142 0.005748 0.005198 -0.016400 -0.001395 0.007465 5 N -0.001602 0.023655 -0.111445 -0.002727 -0.000260 0.001818 6 N 0.000288 -0.017497 0.054882 0.002185 0.000593 -0.002308 7 N 0.000256 -0.006106 0.005536 -0.000051 0.000069 0.000229 8 N -0.000198 0.017799 -0.046971 -0.016552 0.012019 0.010049 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000130 0.001261 -0.036219 -0.001532 0.000266 0.001222 11 C 0.000633 0.039701 0.018714 0.005579 -0.000998 -0.009214 12 C 0.003782 0.481439 0.156670 -0.021145 -0.033477 0.022145 13 C 0.009311 -0.187083 -0.073537 -0.014883 -0.016524 0.009234 14 C -0.001810 0.027708 0.113071 -0.001662 -0.096588 -0.162558 15 C 0.003653 0.004690 -0.082687 0.317447 0.545193 0.519021 16 C -0.003200 -0.006153 0.276897 0.048206 0.005122 -0.102773 17 C -0.000080 -0.008102 0.080149 -0.003843 0.016512 -0.011474 18 C -0.000554 0.003902 -0.118132 -0.023675 -0.043111 0.007709 19 C 0.000000 0.000075 0.001703 0.000093 -0.000010 -0.000013 20 C -0.000023 -0.001486 0.007450 -0.002470 -0.004270 0.002968 21 C -0.000015 -0.000755 -0.001207 0.002161 -0.002332 0.000267 22 C -0.000001 -0.000163 -0.001829 0.000656 -0.000270 0.000093 23 C 0.000000 0.000010 0.004761 0.001094 -0.000207 -0.000142 24 C 0.000006 0.000658 0.005869 -0.000156 0.002052 -0.001669 25 C 0.000027 0.001116 -0.016223 0.006150 0.001902 -0.002331 26 C -0.002433 -0.024400 -0.077063 0.046071 0.022630 0.006630 27 C 0.011695 -0.020776 0.013016 0.012905 -0.002800 0.031033 28 C -0.004999 -0.001968 0.006364 -0.009490 -0.009959 -0.002553 29 C -0.115134 0.007769 -0.000840 -0.001463 0.002719 0.011779 30 C 0.374942 0.043086 -0.020998 0.002156 0.005369 0.016670 31 C -0.008496 0.017450 -0.042910 -0.002471 0.016386 0.053829 32 H -0.000038 0.002379 -0.006081 -0.000133 0.000012 0.000047 33 H -0.000073 -0.021803 0.020084 0.000258 -0.000298 -0.000464 34 H 0.000098 -0.006949 0.032874 0.014187 0.000677 -0.007481 35 H -0.006911 -0.024108 0.028355 0.007397 -0.032548 -0.016647 36 H -0.000003 -0.000925 -0.000700 -0.000638 0.001320 -0.000466 37 H -0.000000 0.000227 0.000198 0.000378 -0.000378 0.000019 38 H 0.000000 -0.000008 -0.000134 -0.000042 0.000031 -0.000000 39 H -0.000000 -0.000001 -0.000011 0.000297 -0.000047 -0.000027 40 H 0.000005 0.000875 -0.005242 -0.008251 0.002274 0.001217 41 H 0.001408 0.000944 -0.007583 -0.003188 -0.000147 0.000352 42 H 0.000106 -0.000078 -0.000260 -0.000144 0.000076 -0.000646 43 H 0.708387 -0.003319 0.000822 0.000359 0.000230 -0.001974 44 H -0.003319 0.769048 -0.127879 -0.003961 0.001550 0.004051 45 H 0.000822 -0.127879 0.910361 0.010625 -0.005210 -0.008645 46 H 0.000359 -0.003961 0.010625 0.680513 -0.028429 -0.051819 47 H 0.000230 0.001550 -0.005210 -0.028429 0.627583 -0.008094 48 H -0.001974 0.004051 -0.008645 -0.051819 -0.008094 0.652272 Mulliken charges: 1 1 S -0.807501 2 F -0.302010 3 F -0.296862 4 O -0.499864 5 N 0.445674 6 N -0.313951 7 N -0.415903 8 N -0.004826 9 N -0.287103 10 C 0.356817 11 C 0.203071 12 C -0.538033 13 C 0.017066 14 C -0.059473 15 C -0.457023 16 C 1.214154 17 C 0.691536 18 C -0.326704 19 C -0.820141 20 C 0.867905 21 C -0.223247 22 C -0.340739 23 C 1.206071 24 C -0.525893 25 C 0.031542 26 C 0.564057 27 C -0.316725 28 C -0.076545 29 C 0.188387 30 C -0.382038 31 C 0.193905 32 H -0.022804 33 H 0.002355 34 H 0.529508 35 H 0.076313 36 H -0.003459 37 H -0.004609 38 H 0.036732 39 H 0.052743 40 H -0.052426 41 H 0.002411 42 H 0.061295 43 H 0.060734 44 H 0.003400 45 H 0.152095 46 H 0.063361 47 H 0.029269 48 H 0.027481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.807501 2 F -0.302010 3 F -0.296862 4 O 0.029643 5 N 0.445674 6 N -0.313951 7 N -0.415903 8 N -0.004826 9 N -0.287103 10 C 0.334013 11 C 0.205426 12 C -0.382538 13 C 0.017066 14 C 0.016840 15 C -0.336912 16 C 1.214154 17 C 0.688077 18 C -0.326704 19 C -0.820141 20 C 0.867905 21 C -0.227856 22 C -0.304007 23 C 1.206071 24 C -0.473150 25 C -0.020884 26 C 0.564057 27 C -0.314313 28 C -0.076545 29 C 0.249682 30 C -0.321305 31 C 0.193905 Electronic spatial extent (au): = 99911.0988 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8773 Y= 0.5569 Z= -2.9169 Tot= 10.3140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.4481 YY= -198.5084 ZZ= -230.9997 XY= -80.5159 XZ= -75.5391 YZ= -6.7584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8706 YY= 11.8103 ZZ= -20.6809 XY= -80.5159 XZ= -75.5391 YZ= -6.7584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.7462 YYY= -5147.1632 ZZZ= -3871.8935 XYY= -851.1073 XXY= -1684.2729 XXZ= -1202.3505 XZZ= -872.7434 YZZ= -1572.0940 YYZ= -1214.8437 XYZ= -463.0273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4128.6329 YYYY= -94296.6951 ZZZZ= -58462.1503 XXXY= -2129.2656 XXXZ= -2721.6412 YYYX= -10183.7085 YYYZ= -27357.0526 ZZZX= -11153.8664 ZZZY= -24064.7608 XXYY= -16197.9637 XXZZ= -10742.1751 YYZZ= -21958.2029 XXYZ= -8413.8816 YYXZ= -4191.0953 ZZXY= -4657.9158 N-N= 3.123043591231D+03 E-N=-1.045249212034D+04 KE= 1.788267455264D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\28-Feb-2024\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0,-2 .961295,7.972133,6.683886\F,0,-2.022715,10.800294,2.79996\F,0,2.36335, 9.401662,-0.057881\O,0,1.083665,8.433643,4.451398\N,0,1.115812,11.1880 28,5.100697\N,0,2.092491,10.915193,5.989036\N,0,2.736836,12.567169,4.5 8438\N,0,-0.483745,7.382299,6.488686\N,0,3.757616,4.217058,11.984188\C ,0,3.03858,11.766978,5.638116\C,0,1.518629,12.16951,4.271778\C,0,-0.11 3282,10.433299,5.10493\C,0,-0.057446,9.194438,4.170707\C,0,-1.348436,8 .333696,4.370288\C,0,-1.349793,7.107173,3.450946\C,0,-1.467939,7.88897 ,5.800949\C,0,-2.181505,7.28019,8.044545\C,0,-0.860944,7.037299,7.7675 76\C,0,2.977498,4.699697,11.271015\C,0,0.126033,6.446916,8.681544\C,0, -0.110928,6.377374,10.061339\C,0,0.818096,5.803889,10.912874\C,0,2.015 372,5.291672,10.394973\C,0,2.267398,5.364818,9.019368\C,0,1.329218,5.9 37618,8.175657\C,0,0.054293,9.652225,2.721912\C,0,1.17204,9.30995,1.96 0955\C,0,1.278441,9.746375,0.649443\C,0,0.303693,10.525241,0.045848\C, 0,-0.81598,10.874534,0.79311\C,0,-0.919922,10.436971,2.102816\H,0,3.97 9988,11.816109,6.168296\H,0,0.898796,12.558094,3.475562\H,0,0.937434,8 .020063,5.322184\H,0,-2.212722,8.960742,4.132446\H,0,-2.731551,7.07191 2,8.950872\H,0,-1.022458,6.791994,10.479761\H,0,0.628957,5.756673,11.9 79924\H,0,3.195453,4.970129,8.619782\H,0,1.519427,5.989364,7.109481\H, 0,1.954072,8.706416,2.404507\H,0,0.422934,10.848259,-0.982151\H,0,-1.6 1094,11.481374,0.373717\H,0,-0.936741,11.08984,4.817265\H,0,-0.268732, 10.108208,6.135431\H,0,-0.459642,6.501017,3.633318\H,0,-2.235863,6.493 284,3.632627\H,0,-1.352904,7.413218,2.401906\\Version=ES64L-G16RevA.03 \HF=-1794.1329193\RMSD=4.103e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 1 days 9 hours 3 minutes 18.5 seconds. Elapsed time: 0 days 8 hours 16 minutes 33.7 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 04:18:21 2024.