! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.40190541124629 -0.45768126282993 -0.06238320018355 C -2.68192247965105 0.15943592348629 -0.17960201230263 C -3.58110934159365 -0.47298872800394 0.74886956805934 C -2.83171680313475 -1.49744684548553 1.42430158457184 C -1.49590156328045 -1.48346151505845 0.92286522430618 H -0.52929134466900 -0.21815437015738 -0.65521346303117 H -2.94007947137828 0.92839754129882 -0.89463108060895 H -3.22997428389347 -2.19333979175150 2.14919087088912 H -0.70590837610255 -2.16403133076197 1.21188191260570 C -2.17599711164407 -3.30316869021209 -1.85893708605080 C -3.19528035130350 -3.80866430983695 -0.99774457288537 C -2.71715466993052 -2.20840012812697 -2.59761575287299 H -1.15486136931862 -3.65756914947032 -1.91142289389098 C -4.36841781390764 -3.02314024398098 -1.19456055126905 H -3.08608672920073 -4.61483485545893 -0.28465900116229 C -4.08314853807749 -2.02401269000893 -2.19155298531005 H -2.17677649426875 -1.58435971933785 -3.29582056848787 H -5.30413161578102 -3.11897508595546 -0.65778546633467 Fe -2.84271465112217 -1.82274881739007 -0.59488612175853 P -5.37762677306958 -0.11917838769956 0.84616848480949 P -5.29907236945941 -0.74398285666830 -2.64217226606370 C -5.91144650287603 -1.26947574353241 2.17832969207681 C -5.34147581038110 -1.25340360116292 3.45733416822615 C -6.94473251771382 -2.16653006619194 1.90716993958056 C -5.80102659974939 -2.12151047773466 4.44018737263519 H -4.54659956000396 -0.54759929415255 3.68587092123231 C -7.40635787654548 -3.03579029232811 2.89197952703777 H -7.39672055908162 -2.17073078676461 0.91871662914256 C -6.83462407522469 -3.01393969912159 4.15864917878954 H -5.35728040730380 -2.09754180614397 5.43162324886209 H -8.22296903895609 -3.71609271722243 2.66990938035878 H -7.19777631259067 -3.68525516987005 4.93179601491919 C -5.42629137079843 1.53025451784872 1.68492242503859 C -6.22208145148930 1.76984891128266 2.80825352274739 C -4.77359724399997 2.61473279629291 1.08565154384620 C -6.35345877961507 3.05663112305933 3.32375630070363 H -6.74964387595284 0.95164953035607 3.28531385806102 C -4.90040875072544 3.89675074224562 1.60457199924625 H -4.15972524273304 2.46190171229167 0.20322354370486 C -5.69367386644680 4.12437940087488 2.72695296312425 H -6.97951187503498 3.21930295571324 4.19698062515919 H -4.37901498351652 4.72255878353735 1.12856504633468 H -5.79632653178828 5.12766211645532 3.13045522090778 C -6.19035667598896 -1.53720946787162 -4.04735771204357 C -6.94332577269529 -0.72382961198806 -4.90407199272750 C -6.22296534150393 -2.92229926297205 -4.22825901197006 C -7.70141716473439 -1.28343118626463 -5.92463522449170 H -6.92019279425527 0.35675924148634 -4.77900549096239 C -6.98875199187884 -3.48058689567769 -5.24883094677047 H -5.63908457404487 -3.56714958965919 -3.57748184282737 C -7.72917676865811 -2.66586995029367 -6.09886665754985 H -8.27340528909734 -0.63901092518455 -6.58631692224075 H -7.00043330222896 -4.55885866593066 -5.38167573596226 H -8.32416774620834 -3.10368102376411 -6.89505992100364 C -4.30664944531665 0.51961447006778 -3.54471422602384 C -3.62065222753090 0.23135339220909 -4.72875795583542 C -4.28223519679597 1.82258529536784 -3.04208440659326 C -2.89193708673566 1.22335345619117 -5.37529342461254 H -3.67401638162998 -0.76840110574462 -5.15306527658537 C -3.55587856728659 2.81693392121697 -3.69223594162599 H -4.85999161229218 2.05277613565408 -2.14796320609874 C -2.85349643052363 2.51584701917253 -4.85484391000327 H -2.35928672247190 0.99099666285106 -6.29324956347371 H -3.54764681207900 3.82833446105204 -3.29558121531290 H -2.28753924515007 3.29003814641539 -5.36529256783207 Ni -6.50670653313537 -0.04976192531787 -0.99911218479185 C -8.08346087116538 2.92450835541107 -1.12122745236840 C -8.49092012469661 2.57443955747031 0.19119554429454 C -7.97146187358898 1.97214513075796 -2.10858391055730 C -8.67561857339613 1.25093681024789 0.46362335992389 H -8.61425342960389 3.31804080189598 0.96998345541583 C -8.21108509765748 0.58754519878870 -1.84753033396369 C -8.47270519019450 0.21527849057492 -0.48416413143179 H -8.47569467604415 -0.07722553460804 -2.66752855327874 H -7.72146304997922 2.27906041152899 -3.12128624531338 H -7.89082796091164 3.96815879710962 -1.35086962067169 H -8.85734428039784 -0.77524460900755 -0.25073363773879 O -8.95654419602680 0.88384574694454 1.80427034649712 S -10.40262286506371 0.18472992117616 2.13479749846965 O -10.39197784384112 -1.23630209814096 1.80458176659900 O -11.50509280297322 1.05321119536700 1.74800723432620 C -10.14245946194501 0.32819617512021 4.01174816835868 F -10.03469007784669 1.60735740852023 4.37071450403328 F -9.04494567102911 -0.33404956688300 4.37879810743583 F -11.20822947683546 -0.21315440561212 4.60660749254440 *