! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -2.21285830166303 1.85040358731231 1.11896421232740 C -3.50416720602945 1.78846973459693 0.52182471163763 C -4.31754721697321 0.89942220707159 1.30928954103347 C -3.50340808891326 0.41765121006506 2.39207273966999 C -2.21098834490048 1.00625598653885 2.26840998535225 H -1.36810793097474 2.40829521269576 0.73757949322128 H -3.83324449258245 2.30184317122135 -0.37183060617958 H -3.79906351611094 -0.30972844832969 3.13481571325570 H -1.36281649568904 0.80525866060470 2.90968842275899 C -1.05012904330549 -1.04157932333228 -0.20414009587123 C -1.76108110411714 -1.91180287852845 0.67518099773771 C -1.93805844466393 -0.63360579134015 -1.24180655796064 H -0.02533233974692 -0.71557541655638 -0.08595219079709 C -3.09836810374362 -2.03691528603522 0.19375206521608 H -1.37118723314406 -2.36359474418004 1.57762301329546 C -3.21198761438578 -1.24801499020315 -1.00475789397828 H -1.71102811570046 0.04515847799760 -2.05273404273534 H -3.89326730383410 -2.61116521760056 0.65154559254844 Fe -2.68806976140437 -0.08499664544486 0.59203043275641 P -6.03148807507086 0.46473608824902 0.87747802642436 P -4.73309496434889 -1.01029639726389 -1.98258273229954 C -6.33931490872048 -1.09622485732025 1.79869146018483 C -6.32603886026396 -1.12491252613337 3.19816210839766 C -6.60707605154212 -2.27103704792053 1.09596239930487 C -6.53525366342470 -2.32100529262308 3.87445227507310 H -6.17361731648261 -0.20531814343660 3.75737191123305 C -6.81742643114391 -3.46862750542176 1.77422688306416 H -6.66071349763149 -2.24543338136157 0.01160659913686 C -6.77334046718704 -3.49642838363893 3.16387375493209 H -6.52268401725162 -2.33457361770611 4.96061480966110 H -7.02448078877089 -4.37444105222907 1.21140932996724 H -6.94068357141085 -4.42826554913645 3.69659032023373 C -7.03272686715118 1.66504232377713 1.83217151758098 C -8.34038113883825 1.32237984697942 2.19586096794752 C -6.55619022173609 2.94655602156325 2.10475915973775 C -9.15650016314159 2.25354741106563 2.82365801346835 H -8.71358293884937 0.32008518939228 2.00021163831116 C -7.38058497983488 3.87789454946878 2.72837403240523 H -5.54957461112027 3.23109099972511 1.81503664246891 C -8.67890495584093 3.53604581913511 3.08640835999702 H -10.16911924054117 1.97931740707351 3.10548177161326 H -7.00605896722515 4.87940694060172 2.91562777491459 H -9.32208413225821 4.26769481210492 3.56671311882322 C -5.26064087383153 -2.74056634425422 -2.30309253358165 C -6.61381356296590 -2.98359511950019 -2.55778192029138 C -4.36020588296878 -3.81054441912372 -2.29669515613893 C -7.05874452673121 -4.27694853639985 -2.81079124763321 H -7.32074251282351 -2.15707678092866 -2.55300048177589 C -4.81016367824388 -5.10310394564852 -2.54672237034173 H -3.30814409062032 -3.63304322606037 -2.09143364205562 C -6.15831154398643 -5.33854830597337 -2.80376922663273 H -8.11285910975091 -4.45347189189247 -3.00441109858959 H -4.10455754650190 -5.92896576013825 -2.53885260439516 H -6.50672568154820 -6.34964813078399 -2.99468541218334 C -4.05889094612744 -0.43668773780600 -3.59716294706893 C -3.76343911098776 -1.31109202700724 -4.64538560696320 C -3.84579477868127 0.93651692192212 -3.76405639874632 C -3.25252138772787 -0.81692404932280 -5.84197955921113 H -3.93950752076018 -2.37697170920797 -4.53492182396118 C -3.32621120646872 1.42246912948608 -4.95915634595188 H -4.10254021749312 1.63015148787869 -2.96815305286871 C -3.02941659080304 0.54748252133968 -6.00041830156706 H -3.03154263587773 -1.50318444260296 -6.65457453756942 H -3.16769719716481 2.49040141301696 -5.07788052452079 H -2.63385838553139 0.92936849438964 -6.93724765620248 Ni -6.36381934469655 0.31038366253053 -1.26784656641873 C -8.02508960679812 1.00307335674168 -1.61222758609595 O -8.05738001648335 2.95522631713757 -1.15140988187948 C -8.42289079946619 -0.06149545549877 -3.73629991367161 S -6.75934411237043 3.71020526311371 -1.39115999313612 H -8.16422285135303 -0.25651182214924 -4.77421864802798 C -9.59585967350914 -0.54037528525786 -3.19960911254949 O -5.63465139555960 2.79109751271601 -1.72633840910642 O -6.49459086750338 4.78319269420784 -0.43015738218169 C -7.09588730044286 4.60954295605264 -3.02357151205424 H -10.26103721209940 -1.16949017602726 -3.78821687656314 F -7.36649860857423 3.72907307307788 -4.00331488168336 F -8.13500438460507 5.44048068815996 -2.89639386707533 F -6.01437659425011 5.31884663786761 -3.38049696639839 C -7.57681281738429 0.73730390045306 -2.92985615258631 H -6.76120544224100 1.29243917421743 -3.39004838851442 C -9.29518105300163 0.56043572245519 -1.19357950665714 H -9.68726543255401 0.85145587592056 -0.22093025601421 N -10.02614491084220 -0.24253173859878 -1.94768895800579 *