! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.50550967132308 0.30495553214050 -0.16591848423335 C -2.90799537796252 0.55328732171698 -0.21659529508080 C -3.55659279689910 -0.31953805018220 0.72665689336655 C -2.52855968768034 -1.10835303312583 1.34981188487406 C -1.27295138641879 -0.71990745020419 0.79721004394487 H -0.75759073676671 0.77924317595539 -0.78711214331854 H -3.40525394313152 1.24671318024874 -0.88256894492566 H -2.68976371687093 -1.89856930542869 2.06927863804940 H -0.31521147458335 -1.16316429741090 1.03601345071167 C -1.55599116414209 -2.63200529007570 -1.98682842214046 C -2.35556577468124 -3.40322056597141 -1.09246180226991 C -2.40844571229162 -1.72491189596930 -2.68255646315203 H -0.48060550522027 -2.69124202952554 -2.08992757712407 C -3.70752022247197 -2.97327267832379 -1.22170529896033 H -1.99663042699443 -4.15102737096254 -0.39823593070597 C -3.75150801917096 -1.92918517333061 -2.21263324251323 H -2.09674856721130 -0.97611443324028 -3.39735233914904 H -4.54965853632341 -3.33860813146465 -0.64806601380024 Fe -2.55040131300483 -1.39542322788526 -0.67138057170857 P -5.36278633873731 -0.40029146462543 0.95411420246519 P -5.25155866255808 -0.98059964707612 -2.57459050252122 C -5.64097021902369 -1.95704676212737 1.86900141634731 C -5.10590197506079 -2.14963317699092 3.14658072690652 C -6.42856715210395 -2.95410796299401 1.29272972573057 C -5.33527576416884 -3.34173905584223 3.82316928266886 H -4.53480379315697 -1.35643768796611 3.62236816737766 C -6.65716780640295 -4.14496845678577 1.97292884415912 H -6.89268890981773 -2.77767217351475 0.32550694121593 C -6.10683799703789 -4.34114269401737 3.23504743888390 H -4.92647279926240 -3.48349328904473 4.81938105141575 H -7.28810804141758 -4.90754889832854 1.52682035040331 H -6.29788841064766 -5.26519550520796 3.77294203180745 C -5.67917566320809 0.91453936225781 2.19255060890842 C -6.67679032494472 0.74701254852498 3.15665971462733 C -5.01638636113266 2.14256229634679 2.09246026580568 C -7.00971200285138 1.79819630325224 4.00420956013279 H -7.20524784142819 -0.19682123684207 3.24084241662122 C -5.34761788612183 3.18646389807177 2.94936532966858 H -4.23374858593278 2.28549060388702 1.35279093907593 C -6.34904653490871 3.01816593092444 3.90257660108847 H -7.80526477592638 1.65924859155535 4.72942315365682 H -4.82326573943947 4.13435503852077 2.86889380542464 H -6.61560218874680 3.83819434636234 4.56308493701543 C -6.16902063002515 -2.03808058154031 -3.76689061378377 C -7.29076164157961 -1.49458826498735 -4.40519534138434 C -5.79997854729375 -3.35941824477267 -4.02616525202841 C -8.02632002631519 -2.26727800896132 -5.29445315934492 H -7.59103616450782 -0.46669413986378 -4.21201769315820 C -6.54577689265035 -4.12935189713366 -4.91569603903054 H -4.92769215082851 -3.78749603972144 -3.54082657515419 C -7.65820933804716 -3.58690034259279 -5.54932158424027 H -8.89409113036446 -1.83684649788875 -5.78548483968038 H -6.25213188895050 -5.15636490375470 -5.11289419405187 H -8.23947603330680 -4.19019091707343 -6.24057942159298 C -4.68294848194892 0.40048815734371 -3.64006642222879 C -4.09015516966366 0.16351748425951 -4.88411267068502 C -4.90022815799223 1.71442489359293 -3.21972912716850 C -3.68952746739652 1.23050805622819 -5.67898779326815 H -3.96003115259607 -0.85714352702866 -5.23621448343202 C -4.50196526728624 2.78142990145176 -4.01998281697818 H -5.40415729786567 1.89749879601989 -2.27100479658120 C -3.89065108832263 2.53992214837892 -5.24570743710402 H -3.23018831430139 1.04145277816204 -6.64495022090724 H -4.68085073075457 3.80022856808995 -3.68913936840308 H -3.58346167632398 3.37177314355188 -5.87306523719459 Ni -6.47036792550753 -0.20400305656901 -0.89347202506324 C -8.93977448449876 2.50041910978453 -2.18227096403747 C -8.39215158262175 0.34229590762319 -1.64098636599608 C -7.90509906359878 0.77963908950038 -0.39407200771331 H -8.55326459790297 -0.71644917896721 -1.86307025091159 H -9.33306746894524 3.19635183318987 -2.92298446555642 O -8.62245901185307 -0.73087903599619 1.07023503089071 S -9.77580009127432 -0.36743548231830 1.99357282724795 O -9.93699130573237 1.08331377344814 2.19697048671384 O -9.83397214304606 -1.24286291655836 3.17505869715479 C -11.26953335442565 -0.85424309690391 0.94120544837269 F -11.27618998845649 -0.15286604382098 -0.20909136433272 F -11.23332338691811 -2.16258726901665 0.63259254108631 F -12.41340459247567 -0.60458105356941 1.59470786193813 C -8.10423948671883 2.08626738301640 0.04361806000925 H -7.84854699873879 2.39293848520389 1.05258378224859 C -8.58883375664418 2.97133514076562 -0.90235743099883 H -8.70782807685280 4.02385443112579 -0.66016991931433 N -8.88673544506545 1.22924049444984 -2.54799188613342 *