! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.54381039348681 0.48800273699183 0.24231105279410 C -2.95088215312379 0.69424440343799 0.14341918494939 C -3.61020483104098 -0.28592774999663 0.96579778506131 C -2.58677002138368 -1.09618732475075 1.56523156883232 C -1.32083357238203 -0.61729116978375 1.11575516372915 H -0.78329500431272 1.04359274623532 -0.28987749201235 H -3.45142698904325 1.43230325383552 -0.47084832989530 H -2.75132774156156 -1.95743413967197 2.19754890175756 H -0.35974384170816 -1.05113546430353 1.35883857680857 C -1.39538336042650 -2.15361307900592 -1.92118811408178 C -2.07676014051851 -3.10162746851093 -1.10097384980619 C -2.36896217091290 -1.29827315403334 -2.51680636155536 H -0.32332952548720 -2.07061087352208 -2.04132000413286 C -3.47477605095399 -2.83163608127095 -1.17515284296664 H -1.61334094623432 -3.86537458878890 -0.49070232919120 C -3.66477597022694 -1.71194808537175 -2.05809687247942 H -2.17465294797024 -0.45583285511405 -3.16676773388266 H -4.25656969480353 -3.35750147925771 -0.64209264411516 Fe -2.49658290294984 -1.18870218562547 -0.47461388947711 P -5.42171803865456 -0.41215082677386 1.07598211739268 P -5.26976282420829 -0.92125048984229 -2.38612311567848 C -5.74977731905479 -2.09227567000509 1.73092739961125 C -5.30372147714110 -2.49527057892072 2.99394104821571 C -6.50560367290470 -2.97349690001417 0.95523693589111 C -5.58028586745142 -3.77721850559304 3.45417412138543 H -4.76275998622707 -1.79584188893702 3.62660800091756 C -6.78621238518203 -4.25450877593677 1.42067777652548 H -6.89253746588346 -2.64307000488788 -0.00729309526451 C -6.31705295705388 -4.65940606150072 2.66597063953988 H -5.23331015920819 -4.08442214096330 4.43662991256701 H -7.38538752209339 -4.92767884361256 0.81480960824345 H -6.54095650116580 -5.65684913951380 3.03350737466272 C -5.81610067084576 0.66841827635544 2.51017538151804 C -6.97543202870662 0.42590170655467 3.25511926224665 C -5.04648312170146 1.80086982410697 2.78834642052641 C -7.35563205873984 1.30626983478396 4.26088076612412 H -7.59479463070586 -0.43770477788833 3.03655431655747 C -5.43156270578387 2.67867571009879 3.79812346537891 H -4.14045039636713 1.99762331236026 2.22207878881251 C -6.58724240089768 2.43570589854938 4.53373399854688 H -8.26327154890489 1.11057540325411 4.82416394244038 H -4.82404107117179 3.55437756459120 4.00826341695820 H -6.88925487786506 3.12415636111983 5.31782481839056 C -6.17792813543217 -2.24604053282601 -3.28250367078739 C -7.57212703294721 -2.15253880231935 -3.34992896220282 C -5.53182499891321 -3.33560603251879 -3.87530228684686 C -8.30642768953654 -3.12806041150363 -4.01546183002690 H -8.07987733914717 -1.32241859711698 -2.86560583687567 C -6.27205374124966 -4.30930324896282 -4.53865671994389 H -4.45127267933263 -3.43065383431005 -3.80779642531127 C -7.65851941506597 -4.20640953442243 -4.61146041600804 H -9.38889336304514 -3.04882737999454 -4.05555443319672 H -5.76328932381274 -5.15363070064312 -4.99521759093579 H -8.23410898826265 -4.97177760535197 -5.12437667227658 C -4.84275412615466 0.29696714506395 -3.69594927334821 C -4.45892406972375 -0.09129689800610 -4.98265237153785 C -4.91590724290608 1.65592133399483 -3.38115479998476 C -4.14069128756218 0.86956779718847 -5.93541411668652 H -4.42015408185990 -1.14618282045717 -5.24215896855002 C -4.59319121498219 2.61632808370138 -4.33587221237016 H -5.24811112570854 1.95864917477365 -2.38951080680348 C -4.20427748929543 2.22386406117584 -5.61243032731770 H -3.84809002931360 0.56171192011167 -6.93520503524979 H -4.65834626148023 3.67063741484775 -4.08321448235710 H -3.95955619030973 2.97224270562021 -6.36088613686902 Ni -6.43913983932207 -0.00189977176707 -0.77254301588984 C -8.48424835339248 3.10424819324370 -1.94742556324839 C -8.31558717046324 3.38436056268002 -0.56944551307767 C -8.27934266113327 1.82569961526208 -2.39997365410688 C -8.01700926088736 2.38421041820919 0.32049146193799 H -8.41934702252881 4.40570573980252 -0.21301998782548 C -7.87258142453787 1.08229469669655 -0.22383030458121 H -8.35094245226493 1.55463880717722 -3.45111771128801 H -7.86668447431884 2.56209716399685 1.38012763459762 H -8.77108002820657 3.88649577400628 -2.64159383453270 O -8.73488150884284 -0.08773327356946 0.77116888605196 S -10.30109608747328 -0.08389675475151 0.81561047307605 O -10.88771089043648 0.95202282272512 -0.03555788688405 O -10.77260182438452 -0.28939535015614 2.18625434301444 C -10.64274860484883 -1.72532701839042 -0.06802360885323 F -10.20946692743645 -1.67658654797078 -1.33882349365187 F -10.01709072198566 -2.73676385769481 0.55405477158727 F -11.95867249790590 -1.97241962669635 -0.07510516703821 N -7.98953147714205 0.82520044027434 -1.52640652564688 *