! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.22949040763212 -0.75242833663339 0.07678233287591 C -2.49543462533265 -0.10539142528318 -0.03635360617358 C -3.46336780155593 -0.88134818907206 0.69060487096291 C -2.77480545517383 -2.00989706868965 1.24715238089217 C -1.40373324161056 -1.93093646986480 0.86126383481861 H -0.31006929438802 -0.42839130492869 -0.39257698092722 H -2.69972800539878 0.80059748285422 -0.59202841692162 H -3.22842112439516 -2.79729598803368 1.83349445868711 H -0.63857547274234 -2.65947530397294 1.09515629368420 C -1.75839833950374 -3.04651911284742 -2.34470716637414 C -2.68898132080499 -3.86647582601191 -1.63977932365725 C -2.45345495135417 -1.90178681703430 -2.83633045848502 H -0.69759533201841 -3.23407195901990 -2.44764871804093 C -3.96270863563964 -3.22741433104281 -1.68990726755379 H -2.46105080746639 -4.78836880810027 -1.12161738484762 C -3.82776837192292 -2.00268890887162 -2.43255146079672 H -2.01122554802851 -1.06884914654109 -3.36506984610448 H -4.87937049907799 -3.57707248060486 -1.23301067175830 Fe -2.61297616653989 -1.98721874962355 -0.80218199212092 P -5.24797149538296 -0.46448532411588 0.78758296956573 P -5.21214152764516 -0.83896763786883 -2.65817162760603 C -5.77989896359347 -1.56477237754845 2.16709025838761 C -6.07900165432415 -1.10313573517181 3.44986521560653 C -5.97688300761005 -2.91888941277732 1.87064827704887 C -6.55748538392504 -1.98290696078599 4.41851988905587 H -5.95125018723044 -0.05282195829625 3.69422431865302 C -6.43894352961596 -3.79723106039150 2.84217129794543 H -5.78370821715900 -3.27890434572278 0.86288693374873 C -6.73384045791031 -3.32973169448965 4.12103816631320 H -6.79499634670849 -1.60927405419826 5.41059399678470 H -6.58517630120156 -4.84540672312421 2.59688730678785 H -7.10886667531290 -4.01196538194769 4.87843364385412 C -5.13355674082373 1.19885170619177 1.57503039648668 C -6.09013247731416 2.16450438476176 1.25470053652324 C -4.10736047327025 1.52571206819355 2.46864743104568 C -6.03077045736566 3.43429524381542 1.82209341981085 H -6.87780372059265 1.91717701618979 0.54956060381659 C -4.05047453785322 2.79331213906285 3.03677249249397 H -3.35003950329936 0.78605282842519 2.71552007189110 C -5.01144095897784 3.74969758530986 2.71466879349674 H -6.78036723868055 4.17588225344027 1.56101199221630 H -3.25118336846556 3.03738562513667 3.73089616138203 H -4.96135739692666 4.74087018550807 3.15659513981273 C -5.89857274099804 -1.39311180322287 -4.27777102509670 C -6.64279960511720 -0.49050635010803 -5.04684382521648 C -5.80865287345443 -2.72433879888769 -4.69182310251354 C -7.28789836695683 -0.91459861794282 -6.20159243380119 H -6.72786537431712 0.54634481038729 -4.73537777540868 C -6.45736402856756 -3.14618446204990 -5.84965054213527 H -5.22698380553056 -3.43590305561238 -4.11228296401815 C -7.20144812245442 -2.24548785142690 -6.60467020307349 H -7.86818338241796 -0.20324447542517 -6.78205984598320 H -6.37755212847456 -4.18377446503801 -6.16182404582468 H -7.71076672816347 -2.57699892742090 -7.50496888491891 C -4.39120649052095 0.73515538953341 -3.15017871332890 C -3.66802004823631 0.85450342642511 -4.34159780098435 C -4.52440560910914 1.84942835777971 -2.31973222959481 C -3.06367491700906 2.06112850538828 -4.67595525819998 H -3.59739673120567 0.00556523655794 -5.01705778152566 C -3.92227184506938 3.05841904327669 -2.65627526307227 H -5.11202987288576 1.76615897881073 -1.40799486813435 C -3.18643239569015 3.16362400605908 -3.83208027341649 H -2.50326282661479 2.14544506532220 -5.60283941508387 H -4.03803462112576 3.91749043446118 -2.00139635556177 H -2.71876045780523 4.10697270574249 -4.09978432260199 Ni -6.53169378311082 -0.61639064252048 -0.95028008873435 C -8.38910427864466 3.17930391782742 -2.74216858008755 S -9.54409743547253 1.67414151884194 -2.69228516135154 F -7.68067107255785 3.25636576776275 -1.60719481774237 F -9.13552703266133 4.28133764910857 -2.86293647913000 F -7.54997397438829 3.10071150685137 -3.77741310573119 O -8.34161004021410 0.60054006124640 -2.54511151496082 O -10.15649248334519 1.58539974605758 -4.01410299360472 O -10.35021070499365 1.80565552481581 -1.48085239267996 C -8.34738913849587 -0.60203006937033 -1.67626167905151 C -8.40167938534756 -0.39098069081385 -0.28116093873124 C -8.83582318946492 -1.81235881302210 -2.42568035257836 C -8.94476797624045 -1.45374327173049 0.64752749798003 H -8.56055289518563 0.63252033834479 0.06122969679390 C -10.35645611750029 -1.96369453351758 -2.60632963269860 C -10.45267484127726 -1.33101668959683 0.92117541891479 C -11.16499069411691 -2.36154270672371 -1.36391015576390 C -11.35652546639364 -1.25198968143538 -0.31208650377127 H -12.39379022728460 -1.27058732047968 0.04588977624741 H -11.22760458261910 -0.27764358087326 -0.79334837236957 H -12.15332319953291 -2.68151034963967 -1.71716995314134 H -10.71425149834580 -3.25266591582939 -0.90174662858089 H -10.77331910845751 -1.03824946263655 -3.02927694992258 H -10.50553406434918 -2.73168188874381 -3.37742880409935 H -10.75012087416430 -2.19062419061244 1.53956475527123 H -10.62760307377977 -0.43525821347255 1.53323246030298 H -8.42054604577440 -1.39991868194816 1.60876439214870 H -8.72046680645753 -2.45012687356278 0.24732920392861 H -8.36577520176746 -1.80347902534453 -3.41444282218756 H -8.44495981455626 -2.70124020786712 -1.91295090845498 *