! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.72256991894390 0.40939774723736 0.53789534477859 C -3.12260923602835 0.59524480534136 0.34101987616500 C -3.82030389526318 -0.46865363124328 1.01102952119787 C -2.82752191563790 -1.30739260241504 1.62335861242225 C -1.54201000832920 -0.76490567402346 1.32767789892398 H -0.93598615320016 1.02641104363729 0.12442283386233 H -3.59784460440126 1.38596552002559 -0.22478076386650 H -3.02419752618431 -2.22373644487791 2.16265157577935 H -0.59272933486013 -1.19976993429950 1.61173404658955 C -1.33093512454121 -2.02256995910915 -1.84027131945646 C -1.99903226504453 -3.05826995397478 -1.12357085215617 C -2.31862986425660 -1.18685414850017 -2.43845830411315 H -0.26078249544610 -1.87235247843274 -1.89384307671459 C -3.40355057318836 -2.86182375880613 -1.26547221505116 H -1.52784810021344 -3.83405514505992 -0.53478808044575 C -3.61261094876267 -1.69721736582115 -2.08269762997433 H -2.13077823338443 -0.30546634629723 -3.03538173502457 H -4.17797201243281 -3.46781830273815 -0.81547049430113 Fe -2.56550067808892 -1.22034826442746 -0.39907576949668 P -5.62984766313397 -0.66403839967755 0.95996958531455 P -5.25540967958227 -0.99981677251901 -2.48395498738941 C -5.87447912681522 -2.41054821430237 1.48386400108161 C -5.59221272870442 -2.81347369822507 2.79321682336971 C -6.34584771471265 -3.34909631863154 0.56524855130281 C -5.74955232194736 -4.14382519064623 3.16542237401934 H -5.26366808812350 -2.08052059431283 3.52601872134771 C -6.50327019911948 -4.67981655651061 0.94000800393259 H -6.61749195960154 -3.03320292310430 -0.43729573063350 C -6.20069316573060 -5.07981790439309 2.23760495269475 H -5.52966981880148 -4.44836291097805 4.18475740625940 H -6.88057442979164 -5.39873072234005 0.21854018863661 H -6.33193301270753 -6.11719013753542 2.53249740598253 C -6.16403572614154 0.24774770827838 2.46095502716560 C -7.48266594120813 0.06942815653239 2.89110450015230 C -5.34395333590760 1.16761928662887 3.11710193811340 C -7.97372105838437 0.80442385419591 3.96165504378456 H -8.12577763405218 -0.63589838549263 2.37511268163475 C -5.84173089616769 1.90405137515993 4.19016450919409 H -4.31649730691563 1.31042286623885 2.79371404700896 C -7.15550728954736 1.72667423211698 4.61205965811318 H -9.00189185544588 0.66156799552028 4.28138531260399 H -5.19769508191121 2.61712960031457 4.69721612057296 H -7.54259352125309 2.30511984934786 5.44610178515347 C -6.05242597547975 -2.40527130619453 -3.35450282602105 C -7.43679834063118 -2.56413313022604 -3.25194237043741 C -5.30614818836201 -3.31122162802860 -4.11713134957942 C -8.06933701240325 -3.61234946009577 -3.91501677935318 H -8.02252398036005 -1.88921717568990 -2.63406434259812 C -5.94278970681047 -4.35581572648233 -4.77632065753208 H -4.22758218580301 -3.19787274686972 -4.19194891487156 C -7.32512685473054 -4.50656017944954 -4.67720318941046 H -9.14510910674907 -3.72804024234022 -3.82284437212664 H -5.35889505082851 -5.05611399814804 -5.36692148041314 H -7.81923580335553 -5.32671654300724 -5.19057079343625 C -4.81961215647342 0.17129590873939 -3.83612898319514 C -5.20344089179424 -0.03292090045882 -5.16209047548200 C -4.14880269551873 1.35166576757639 -3.49638704819910 C -4.91333919504287 0.92508751039650 -6.13135859240028 H -5.73930124485426 -0.93533331119600 -5.44034248000677 C -3.84516800320786 2.29689444322260 -4.46757803811603 H -3.87898463237107 1.53695721509359 -2.45995725853050 C -4.23082331306243 2.08729648008960 -5.78976365881524 H -5.22578549312636 0.75883514998097 -7.15831637122373 H -3.32202803739888 3.20746673352019 -4.18937815758711 H -4.00693454527296 2.83214469701668 -6.54788743078372 Ni -6.49326130644182 -0.00555518075238 -0.94310669888471 C -7.55840229520684 1.44971062221960 -0.61209035516289 C -7.44246756273100 2.64029799735371 0.25374401351104 C -7.67096234953947 1.26847479918347 -1.97752392295004 O -9.39462023799161 0.73459632235415 0.27595408706268 C -8.57075794961624 3.68204686064732 0.23317555877293 H -6.49688115352142 3.11073843895356 -0.07204252885206 H -7.26204809129491 2.31780604654128 1.28477981350221 C -7.34052069543382 2.39298237890377 -2.93955231717626 H -8.40104284908863 0.55484018914599 -2.36845749505797 S -9.74996464765814 -0.60271703825603 -0.32945594739241 H -9.49390136879547 3.19602657335900 0.56688223606748 H -8.31440913905623 4.42812319412452 0.99746185024994 C -8.82920504592239 4.40706161610680 -1.09315017072204 C -8.61099670131980 3.15213650062872 -3.35298672049067 H -6.85308761204353 1.98949022220712 -3.83392173605218 H -6.61878048172768 3.07613640557668 -2.47533375790068 O -8.62186528010483 -1.57152575282224 -0.28293337142708 O -10.48752538678006 -0.53429744238900 -1.60270947248218 C -11.00374322580133 -1.27474005218653 0.92287531560227 H -9.46520015879531 5.27083656631091 -0.86378601746682 H -7.88808184982868 4.83087699331684 -1.47444146611457 C -9.51548767044041 3.56005569755680 -2.18678674558163 H -9.19138037391397 2.52121735655068 -4.03957782893300 H -8.31066804032698 4.04347473045643 -3.92234226112189 F -10.45214189184083 -1.39419349578531 2.14437817881660 F -12.05917794453886 -0.45551715960796 1.01264952943233 F -11.42835428760980 -2.48343025574008 0.53073921500302 H -10.36129108397290 4.11972669836406 -2.60415016059994 H -9.94478846110646 2.65949330834811 -1.73069964206694 *