! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.55897294234718 0.24050804139462 -0.02744023696923 C -2.96058437601206 0.49829679926413 -0.05954175865579 C -3.60867733013016 -0.40019196186077 0.85998200830495 C -2.58167870590653 -1.21484860808992 1.44857772824908 C -1.32645516343234 -0.81863806895622 0.89861531659655 H -0.81237530702501 0.73071505171826 -0.63779486080431 H -3.46072517474024 1.21128291849619 -0.70227754370347 H -2.74185249000233 -2.02906720816279 2.14127222088854 H -0.36989831341942 -1.27586909261007 1.11535714880876 C -1.64076989435907 -2.63328220612901 -1.94413524847708 C -2.44247185927880 -3.42613893734305 -1.07098262823938 C -2.49107998476648 -1.69819958360757 -2.60601180557642 H -0.56601029092680 -2.69624397337783 -2.05312169406788 C -3.79146311944077 -2.97882895559680 -1.18286549610276 H -2.08684925878371 -4.19794068142681 -0.40158676935920 C -3.83470017714451 -1.90388384465428 -2.14000186731853 H -2.17235069619472 -0.92751330331507 -3.29381203334649 H -4.63240740505327 -3.34903071960547 -0.61082349678908 Fe -2.61560353018826 -1.43523730154882 -0.58299368441857 P -5.42295982968549 -0.49410062474893 1.03124417584710 P -5.35425036353466 -0.95734368191718 -2.49040730894072 C -5.69000032436091 -2.05166016267746 1.96969442623646 C -5.16642613545605 -2.25069971851997 3.25129334360197 C -6.47825395173434 -3.04866729751839 1.39199575577316 C -5.40503261091544 -3.44183162667213 3.92702305141057 H -4.58986435950952 -1.46164073984482 3.72764283727713 C -6.71927084161883 -4.24008231077663 2.06999157781299 H -6.91649591891565 -2.87247165529167 0.41039491767174 C -6.17768136412848 -4.43949499019617 3.33544971637696 H -4.99720504139552 -3.58865537444984 4.92318717285341 H -7.34100216239427 -5.00534324974247 1.61433141901876 H -6.36900054890639 -5.36598985268448 3.86943691174261 C -5.77316099406608 0.79157792391165 2.30258172273338 C -6.82233932173198 0.61447880252634 3.21176652100719 C -5.11896960486133 2.02665882713142 2.25426596434666 C -7.20695859769972 1.65229077134510 4.05321458718561 H -7.35394198644208 -0.33049771013724 3.25624183648454 C -5.50370224190054 3.06127177469020 3.10123986161664 H -4.30089504033573 2.18231174092151 1.55657026833427 C -6.55119354310708 2.87958133211836 3.99986210075723 H -8.03068773312933 1.49822894218454 4.74412047602364 H -4.98268145118080 4.01357745891213 3.05647616252390 H -6.85513100467398 3.69015643410624 4.65595225831910 C -6.13931847949640 -1.97181656863806 -3.81673006329274 C -6.95999799178890 -1.34709366347228 -4.76267609463756 C -6.02219836566791 -3.36426192947951 -3.83739836442516 C -7.64500457155139 -2.09920503517440 -5.70938198694344 H -7.04660959187014 -0.26401614509297 -4.76792097769624 C -6.71256628755627 -4.11502917367015 -4.78511188949856 H -5.37768091764814 -3.86687552980130 -3.12192775189730 C -7.52700395339392 -3.48706662733970 -5.72171258770572 H -8.27078196832232 -1.59888686877702 -6.44328697742527 H -6.60657307995080 -5.19623042492786 -4.79335375573503 H -8.06288631431526 -4.07428195913305 -6.46175572223457 C -4.75191781732073 0.49808839188387 -3.43902190022842 C -4.08961526997248 0.37316531614411 -4.66488597295525 C -5.00747192496595 1.77184860143987 -2.92629318329725 C -3.66003207172164 1.50595576996818 -5.34658737630292 H -3.92543266304588 -0.61309141809530 -5.09229580755154 C -4.58021924456040 2.90555751360438 -3.61205510080800 H -5.56568320002163 1.86888123314053 -1.99553652033028 C -3.90042413676097 2.77343577881359 -4.81840213045087 H -3.14386491975877 1.40123715825983 -6.29677706182852 H -4.79027174473312 3.89132065726003 -3.20691913482823 H -3.56856931697844 3.65717888836061 -5.35622084889732 Ni -6.57672662692000 -0.34869087202386 -0.80340050759781 C -8.50688190844377 2.30277694933078 -2.24537081875212 C -8.25291275113417 2.71696759313000 -0.91300093271824 C -8.63093297670044 0.96942846020721 -2.53878516097010 C -8.18703611051622 1.80394333544054 0.10818435203156 H -8.15531528767131 3.77483128365865 -0.68605092417136 C -8.44983531438935 -0.03026232525910 -1.53683073286916 C -8.27123154700662 0.40868613496144 -0.17719260781480 H -8.81566772932654 -1.03821865102538 -1.73193957583676 H -8.89445475675948 0.65132841765193 -3.54338771242311 H -8.06355422763721 2.11802811054251 1.14121209278385 H -8.63406441135853 3.04736400693051 -3.02523215408447 O -8.70765778515781 -0.45951489828503 0.90364597432880 S -10.25499477943935 -0.34730432830899 1.44816764853898 O -11.04679404155479 0.57962046335155 0.65116574226820 O -10.21011796109706 -0.31643755773288 2.90488017047088 C -10.80734811103488 -2.10601480974868 0.98845770186383 F -10.79595943586365 -2.26029429948719 -0.33907285103508 F -9.98768488886068 -3.00442044644290 1.54154206827546 F -12.04795152688986 -2.29913990942327 1.44364738164778 *