! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C 0.46388955452802 0.55075944467905 -0.50389451618666 C 0.56329441744059 -0.97834034348699 -0.66855153205379 C -2.97653170337337 -0.12014603143178 0.24269719508239 C -0.01053603522301 -1.82394791341600 0.44358773809601 C -2.40383320592405 -1.46059751314603 -0.23918828138329 C -1.31636120491614 -2.03236139961215 0.63500512493588 H 0.87096456344166 0.83994124057345 0.46989780281315 H 0.08178373987194 -1.25406985396356 -1.62007748057767 H -3.53467465280078 -0.27504857923072 1.17585347466697 H -3.22225786374801 -2.19103192157072 -0.30912885310312 H 1.12438000932627 0.98624115186514 -1.26723351100300 H 1.62738276083402 -1.22157481318419 -0.79091211277905 H -3.70347571097399 0.22476462055882 -0.50735106875047 H -2.01125351441601 -1.33625751290760 -1.25704667093734 H -1.65392705437571 -2.64981033806070 1.47095247099645 C -0.92510417248852 1.18766296856544 -0.67391252528063 H -0.75586455697820 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4.76617379647769 C 5.56190623114775 -1.94195452413412 4.00136563198398 H 3.54892009036158 -1.56308311666252 3.35087810638199 C 6.09437181147513 -4.22986020273329 4.52860543800505 H 4.50114113868769 -5.65054778578011 4.29814239263116 C 0.95972796819131 -4.03423971367257 7.25526610102972 H 2.78787278890951 -4.40187780606836 6.18745180712299 C -0.94866456909316 -3.42093745926901 5.91648706953564 H -0.60822804708471 -3.26877333565008 3.80402279122128 C 6.48268804063057 -2.89818283566120 4.42220001372249 H 5.85391692820129 -0.89884968436477 3.92084230768872 H 6.80581721388323 -4.98126112496076 4.85949346899811 C -0.38459833718081 -3.67930551010008 7.16030486813680 H 1.40731341802502 -4.22025140762562 8.22735758705149 H -1.98468049494975 -3.10720039033567 5.83592406679118 H 7.49937317283236 -2.60537701998363 4.66880336867459 H -0.98601162742006 -3.58582571084928 8.06008626084378 O 0.63199376374822 1.06591023855059 2.78366544606068 S 0.44196093266702 -0.20602350875753 3.49141739649391 O 1.31378497136333 -1.34323150186357 2.94632792272513 O -0.92094547834181 -0.62886150688708 3.84124762270320 C 1.33113061140756 0.09746294683754 5.13887956050947 F 1.30783095020407 -0.98274367678389 5.93184943177600 F 0.73161963910685 1.10920035605256 5.78082430796383 F 2.61643419297797 0.43186588886641 4.91990057742195 *