! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C 1.33180621027853 -1.96758422307745 -0.07896041572375 C 1.84187507172074 -0.76785442894073 -0.34961169366214 C -0.02294501737852 -2.42297127107898 0.42882776880041 H -0.06978874184360 -2.24941936918592 1.51485028216335 C 1.37163108702664 0.65625647700182 -0.30489488253467 H 1.82935821799398 1.18916720104768 -1.15458578768596 C -0.89986080787582 0.43362774093388 0.91373844903596 H -0.18536959458670 0.04956533883536 1.65134156319537 H 2.02726789099559 -2.80526386370017 -0.19562963021044 C -0.12896767222725 0.99407149252739 -0.29342468781838 H -0.19587605848253 2.08955434627531 -0.30474978057608 H 1.82986880674438 1.10367795099217 0.58995549238135 H -0.58633895823758 0.65274109706616 -1.23035650699929 C -1.26074374658889 -1.81348562159660 -0.25506642908275 H -2.01912250229466 -2.59506664044225 -0.39317812776455 H -0.04776155375657 -3.51154624909644 0.30693183183774 H -0.98074397263194 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1.09394589138191 C 6.84979127876690 2.84862891917688 0.87842525989514 H 5.32722130774292 1.34364312795848 1.07305609812556 C 8.66187801951682 2.33977343098725 -0.62200425811044 H 8.56794557726245 0.43544742211023 -1.60862642494549 C 8.38989712614902 -2.73390158041064 2.17877655290006 H 8.58217424050937 -1.02052658351776 0.89518928697918 C 6.29503646773972 -3.92118033434595 2.06074436329138 H 4.82898713890786 -3.11162879176104 0.71865720102097 C 8.04910875828533 3.21223829363842 0.27163033442491 H 6.36659299755336 3.52097683247079 1.58147164098719 H 9.59970787707117 2.61390765499348 -1.09702493177250 C 7.56770844230710 -3.77660920416059 2.60124339041347 H 9.37795523460863 -2.60876421491736 2.61234805040668 H 5.63320114833675 -4.70653692261522 2.41224666224500 H 8.50563469458188 4.17198267737712 0.49672558993013 H 7.91411696228394 -4.46436976150174 3.36744975537356 O 3.99414479983786 -0.44189379965494 1.31529777674851 S 3.22738246707631 -0.95682121491299 2.54298151541488 O 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