! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.60739318320761 0.48335769046992 -0.03540002824537 C -3.01165818288273 0.71273414206760 -0.12145587503640 C -3.67305015384420 -0.17069524301152 0.80242611482614 C -2.65139719777938 -0.94150270482520 1.45582440242286 C -1.38608471566704 -0.53923738218877 0.93405468730938 H -0.84979394503705 0.96682996284558 -0.63752101282430 H -3.50531124658883 1.39979803462931 -0.79618231315135 H -2.81929730214499 -1.73349526230548 2.17212983899533 H -0.42898798839171 -0.97107250421872 1.19574115737764 C -1.58971935423826 -2.43081414372220 -1.88603182679853 C -2.36282234720005 -3.22550118251430 -0.98996996719591 C -2.47315153037295 -1.55131886005705 -2.57889833628626 H -0.51318357949419 -2.45632669815958 -1.99202971977832 C -3.72796900991842 -2.83433339692899 -1.11700778545343 H -1.98003447458377 -3.96145804249635 -0.29560768484089 C -3.80995299295452 -1.79279543353530 -2.10840213280635 H -2.18446433857354 -0.79354220549058 -3.29382765988997 H -4.55116133685847 -3.21866927083156 -0.52969768008782 Fe -2.61786040957601 -1.22975962013649 -0.56559692707445 P -5.49033283062158 -0.24693557178802 0.96294665135972 P -5.34123296250425 -0.88537007056689 -2.51170074283394 C -5.77713564899851 -1.85493564596408 1.82017425558474 C -5.31275290973684 -2.10430740576076 3.11541154428429 C -6.50848166479618 -2.84391071878760 1.15808225376904 C -5.54801685269122 -3.33431048452459 3.71958740339548 H -4.78580389651687 -1.32454107529247 3.65953185393180 C -6.74694791052149 -4.07428290923387 1.76424701032479 H -6.89528686854303 -2.63470340274040 0.16042183861600 C -6.26070701415867 -4.32277504559385 3.04379047371228 H -5.18357689986336 -3.51906344643731 4.72621050817257 H -7.32048764347418 -4.83334531645358 1.23993399253496 H -6.44871206788978 -5.28013654599361 3.52151033382734 C -5.75345586393022 0.93149913359721 2.36082793575432 C -6.90367041686119 0.81008101214845 3.14701744918726 C -4.84451833571510 1.95510762219684 2.64118473229941 C -7.13341114972627 1.68529710707072 4.20097536256490 H -7.62336895488469 0.02296531903674 2.93904253277447 C -5.07966902083944 2.83400095031048 3.69518373210417 H -3.94087353315712 2.05884286035975 2.04772041015707 C -6.22051836468283 2.69988201957035 4.47874112263884 H -8.03582183829443 1.58330474488179 4.79508534219640 H -4.36350690376096 3.62363953226867 3.90471352126299 H -6.40441567881988 3.38626334881625 5.30025777361079 C -6.16314479295370 -2.03870137503912 -3.69793589299576 C -7.01155585852177 -1.52354939553493 -4.68539223497837 C -6.05366728202981 -3.42592422339561 -3.56347879169892 C -7.72580338125456 -2.37424581648943 -5.52083397803686 H -7.09509769155979 -0.44859729181225 -4.81841851217133 C -6.77215551705358 -4.27570568344003 -4.39978714659747 H -5.39025795054620 -3.84987779632633 -2.81585815347116 C -7.61152645297895 -3.75474721820656 -5.37909223365493 H -8.37170566732895 -1.95589530315876 -6.28762942656998 H -6.66787548120285 -5.35126904355660 -4.28766265272768 H -8.16959028827511 -4.41931317948976 -6.03210393163546 C -4.72538797550295 0.43535991384988 -3.63652974625409 C -4.14417088084765 0.14439574425453 -4.87540473045457 C -4.85509360413658 1.76761545824684 -3.23869034648194 C -3.68209544269152 1.17136579007165 -5.69021802277690 H -4.06133264755353 -0.88901279674150 -5.20316087713014 C -4.39137006735322 2.79556745976757 -4.05552406625189 H -5.34692615698974 1.99618085221084 -2.29564945591521 C -3.80163929588282 2.49812957575733 -5.27955547687197 H -3.23086190888718 0.93733740830154 -6.65034503455438 H -4.50116493372042 3.82837520560882 -3.73749833971933 H -3.44252427828229 3.29896539188257 -5.91983289220643 Ni -6.60781089694504 -0.15840434051199 -0.90763564000393 C -8.29994312335537 0.14967011913959 -1.92150174453522 C -8.35613482851130 2.57900420218714 -2.05901941535814 C -8.76606233852304 1.61468572717515 -0.05004006255013 C -8.54009228275230 0.28512525387475 -0.50276265743831 H -8.95045234583978 -0.52947085976988 0.09089600861140 H -8.56495534005517 -0.77035681632444 -2.44134192950092 N -8.65768584094405 2.70960265403646 -0.72518381171569 C -8.21236200818945 1.36952046855746 -2.67278674085451 H -8.03950736696587 1.33550948635187 -3.74409121811891 H -8.27786497401767 3.50947433896470 -2.61545509233687 O -9.13653240178411 1.69632829820569 1.29958977198981 S -9.96266483857401 3.01202341752029 1.86441500212299 O -11.05752529286943 3.38069653386073 0.98383525327180 O -10.16177673414576 2.69031802609057 3.26943358290843 C -8.63651235752859 4.41541491560413 1.82099289415599 F -7.41632656656938 3.91296405799160 1.67007664609124 F -8.70863931683500 5.04728987006977 2.99873037186707 F -8.90768487973891 5.27879544950514 0.85234611185704 *