! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -2.02316094696790 1.46515464413920 1.43620671064653 C -3.29240420527122 1.56707841822333 0.79707000738293 C -4.21030925730572 0.69866801719521 1.48675325923091 C -3.48144654615017 0.06106263517861 2.54910512513426 C -2.13799375645285 0.53621959326247 2.51238644134264 H -1.11842754334830 1.97011786986313 1.12497602290481 H -3.53446402899550 2.16891496546871 -0.06769844354440 H -3.87003885664944 -0.69188025860550 3.22018245511101 H -1.33498721728131 0.20917301906177 3.15992330016546 C -1.07313432353466 -1.38011311730924 -0.11142762878900 C -1.87485954831029 -2.26357397183652 0.67201958888250 C -1.89927814194982 -0.80995178066034 -1.12442256837180 H -0.02876506785025 -1.15170096300550 0.05503226296922 C -3.20468408132239 -2.23406134861641 0.15501417760817 H -1.54634383222631 -2.82423857984654 1.53708365343036 C -3.22414527434031 -1.33685553291432 -0.97017992257430 H -1.59962173344065 -0.08161035614279 -1.86597007669206 H -4.05465784583726 -2.77807780180366 0.54602162488882 Fe -2.64721608053272 -0.36629410974918 0.73569424736932 P -5.93801070984915 0.44570002343116 0.96954797709441 P -4.69245013880551 -0.88639074449329 -1.95716091853683 C -6.41353761368513 -1.12060448459388 1.80879323109829 C -6.46939758291693 -1.22016094801523 3.20353378610306 C -6.73432750768192 -2.23529428006894 1.03301963141753 C -6.80466597364953 -2.42748877609254 3.80563612007285 H -6.26788734743664 -0.34541808974490 3.81687021725797 C -7.06922518511847 -3.44447497877836 1.63664166352262 H -6.72958593108745 -2.15030080830221 -0.05044626579978 C -7.09771875919300 -3.54360397673260 3.02365582897099 H -6.84486681353173 -2.49647102846093 4.88908048869636 H -7.31419233679244 -4.30340902842445 1.01813596830782 H -7.36160520920041 -4.48467080748989 3.49807620677635 C -6.85750338150700 1.69639659532259 1.94840451902984 C -8.20049282798558 1.46212154654675 2.26567278724099 C -6.28269686494415 2.92666204957225 2.26925216126122 C -8.95136335458627 2.44454388469522 2.89798209124946 H -8.65369819442822 0.50299779658946 2.02698211489632 C -7.04095475953236 3.90974108588421 2.89749835534737 H -5.24512040431505 3.12622902670954 2.01760211187174 C -8.37377295029655 3.67303330923378 3.21170216190408 H -9.99185019455891 2.25238231421127 3.14481750776931 H -6.58785529074689 4.86969794829998 3.12497783688944 H -8.96485323335144 4.44459027197051 3.69634777307235 C -5.33236931269009 -2.55022819947386 -2.42916000231521 C -6.69224929064058 -2.66825169677064 -2.73419405837072 C -4.52248735426174 -3.68966987870535 -2.48016153938960 C -7.22781814213373 -3.89767511412340 -3.10365086804410 H -7.33728229295542 -1.79466235525078 -2.67539694921390 C -5.06221550267246 -4.91884127702891 -2.84608856605922 H -3.47057384605244 -3.62090474574705 -2.21713469743540 C -6.41405047685095 -5.02538767372581 -3.16131606553692 H -8.28579718394239 -3.97281235190545 -3.33848375546071 H -4.42381814678624 -5.79718050404554 -2.88094728283180 H -6.83293848982248 -5.98697265302261 -3.44436111607822 C -3.91504154140766 -0.24920075453537 -3.50077934117715 C -3.21928294786917 -1.07707943800651 -4.38701004215872 C -4.01238635699783 1.11899016661816 -3.76637911443480 C -2.62607865993296 -0.53998668637886 -5.52336285944731 H -3.14783113706697 -2.14404462307053 -4.19580617413026 C -3.40987907925939 1.65311396523179 -4.90290144673653 H -4.56953241817053 1.76254480386983 -3.09168748289173 C -2.71829804899224 0.82654167578896 -5.78168604449309 H -2.09267747375820 -1.18985246991719 -6.21140140474073 H -3.49211074188092 2.71803475600746 -5.10095608683641 H -2.25512286025297 1.24317259482959 -6.67180384680189 Ni -6.23505456253391 0.47373572217740 -1.16541923011412 C -7.84922325245931 1.43507386930899 -1.47906910882003 C -9.19205829838018 1.02291156720578 -1.19758094222604 O -7.81362180556307 3.02612450872468 -1.08527213192530 C -7.94474876982525 0.48893559027229 -3.62733771894861 C -9.86935032038374 0.37527852234061 -2.19344648102461 H -9.63026788644232 1.22624842557176 -0.22655598515159 S -6.52447739402423 3.91899573045338 -1.18060495154704 H -7.39879260320289 0.28079298159108 -4.54629630488376 C -9.25955789006103 0.14385035847922 -3.45560832175904 H -10.88459487635278 0.02989135676570 -2.01670953992045 O -5.29015833516487 3.11977591728826 -1.21514890277544 O -6.64982202750827 5.05535085674622 -0.27524263448384 C -6.68810358791100 4.67012747772599 -2.91844485764039 H -9.81575093351749 -0.31185637555851 -4.26767888009462 F -6.52898941013924 3.74195738966521 -3.86660558506537 F -7.88621336616047 5.24230990141015 -3.06190217185084 F -5.73586829420549 5.60216169918608 -3.06615547299761 N -7.24733602082044 1.12403590718772 -2.64474770263340 *