! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene)

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
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  C          -7.44008482387964      0.14709660708984     -6.50904888967521
  C          -8.61362295998210      0.72058475974909     -5.90835077498729
  C          -9.22682426197417      1.57335541959380     -6.88437214494527
  C          -8.43698386285612      1.52658068030982     -8.07100108623206
  H          -6.54478691037585      0.42023898477278     -8.54054687686046
  H          -6.74623300201301     -0.52527995701109     -6.02093423035916
  H         -10.11706147906760      2.16778160703369     -6.72918053378753
  H          -8.61902537834503      2.09394690710212     -8.97411878415139
  C          -5.94546582424914      3.61318543015461     -7.05350090577780
  C          -7.09962670729374      4.22781558275362     -6.48359547573520
  C          -5.38102487798561      2.73348146722444     -6.08308731564663
  H          -5.58673907559148      3.75031300493731     -8.06515313471357
  C          -7.25436779694349      3.72661888168294     -5.15778216502169
  H          -7.76553437832794      4.91925155171145     -6.98239593715572
  C          -6.18900478204057      2.79519272795880     -4.89716274027722
  H          -4.52967206449337      2.08454102104856     -6.23365867820828
  H          -8.04193393831111      3.97969895057947     -4.45978062222155
  Fe         -7.30567217538992      2.17936927035905     -6.48129838111066
  P          -9.12765277423067      0.42300910903026     -4.18116823646187
  P          -6.04529549983966      1.88118601478689     -3.32970269884824
  C         -10.84783117173585      1.07304026904320     -4.18705673643888
  C         -11.97651958802474      0.25782758864019     -4.28189406794796
  C         -11.01467715283724      2.45317640873637     -4.02702434721157
  C         -13.25055799241520      0.81841638100553     -4.22834194075716
  H         -11.86457395230885     -0.81750568885221     -4.38318142189244
  C         -12.28638440887730      3.01152716889094     -3.99114495551890
  H         -10.13954324680536      3.08799808210897     -3.90773424292904
  C         -13.40917192911788      2.19310640895237     -4.08975240979945
  H         -14.12242964243370      0.17372457744730     -4.29278922138583
  H         -12.40200601139638      4.08467544264649     -3.86837440161720
  H         -14.40452169172091      2.62579082548968     -4.04748445311417
  C          -9.30290315669316     -1.40350320544246     -4.18142072315613
  C          -8.97074686324955     -2.11896097538803     -3.02938673068680
  C          -9.73395240828891     -2.09396526888846     -5.32113762844826
  C          -9.07925369905963     -3.50673727820006     -3.00930738768468
  H          -8.59973209154209     -1.61383331807161     -2.14264215997507
  C          -9.84690155408437     -3.47875219934137     -5.29480640143717
  H          -9.97313341036928     -1.54773718612919     -6.23016407504420
  C          -9.52083062450384     -4.18692102204749     -4.13887445765708
  H          -8.80596034626188     -4.04315480494351     -2.10556078211941
  H         -10.18380399564619     -4.00818026553962     -6.18161554543426
  H          -9.60336207170504     -5.27016009887057     -4.12550225849204
  C          -4.95540775505728      2.98303783812423     -2.33778754888797
  C          -4.22266431515243      2.43876415139453     -1.27685804628418
  C          -4.92940641269467      4.36363989674142     -2.55195319654104
  C          -3.47800977872265      3.26713196810957     -0.44656333892368
  H          -4.25407966771643      1.37039409333777     -1.08674652615192
  C          -4.18336628933355      5.18882861175733     -1.71433962712637
  H          -5.48606932044130      4.79801154425036     -3.37767934943647
  C          -3.45870778451106      4.64378820950446     -0.65925364445891
  H          -2.91645051980072      2.83257733218985      0.37543391833096
  H          -4.16699613623516      6.26050987575899     -1.89182190692332
  H          -2.87831881377390      5.28862074851232     -0.00556353076585
  C          -4.92559134714629      0.47709312447318     -3.70063571414687
  C          -3.60359522614863      0.68114366400237     -4.11090561093748
  C          -5.39738657773541     -0.82513856914436     -3.53009378995461
  C          -2.78295446022255     -0.40631652010083     -4.38513262365708
  H          -3.21084395882394      1.69175448727972     -4.19170357140452
  C          -4.57278017998169     -1.91260462843424     -3.80086864068726
  H          -6.40379902074158     -0.99068651502415     -3.15502582841340
  C          -3.26872168323555     -1.70435551804405     -4.23639036230143
  H          -1.75698807326945     -0.24162068390407     -4.70199712678439
  H          -4.94852643736181     -2.92006941104389     -3.64869867008458
  H          -2.62118107346884     -2.55235323909841     -4.44063593048231
  Ni         -7.98008887064830      1.28600473335647     -2.49408987989847
  C          -9.16099166029342      1.08552168192283     -0.88812545592977
  C         -10.54821273577102      1.64166365901589     -0.60995260477302
  C          -8.00019455526375      1.82449915057621     -0.76126240818505
  H          -9.08625840551109     -0.00134933285834     -0.78612152771635
  C         -10.93429007173570      1.53984392891853      0.87487531243362
  H         -10.61579262014054      2.67710203381637     -0.95443936272987
  H         -11.26913131933495      1.07895056701896     -1.21627963084444
  C          -7.49096308197219      2.90050728911140      0.10512554511861
  O          -6.39821256743068      0.31707313385303     -0.41828620904301
  H         -11.15782669278472      0.49063777856720      1.10835872392357
  H         -11.86697860747711      2.10158580423402      1.02835533577389
  C          -9.86387608076550      2.02099094180782      1.85680826684512
  C          -8.60969549598461      3.89712116236452      0.50334634502493
  H          -7.08588158491765      2.43076160543125      1.01279273569289
  H          -6.66661157730428      3.42493380926609     -0.38563475234556
  S          -6.72492569500305     -0.82604019375926      0.52290573746319
  H          -8.98800466435086      1.36447982387304      1.78913976752694
  H         -10.25462589513385      1.87497583663466      2.87219646780721
  C          -9.42509034297265      3.48594146980277      1.74146061221197
  H          -8.11821428237420      4.85396510714816      0.71725091332376
  H          -9.25585003193558      4.08819034293290     -0.35964106305871
  O          -7.51931264891043     -1.89746609672802     -0.11862858419515
  O          -7.13746292067521     -0.39280060877196      1.86828588328918
  C          -5.00446798414957     -1.58689566294037      0.74762342402827
  H         -10.30459571304856      4.14238907902332      1.81325449110050
  H          -8.80908834420420      3.70522512160761      2.62394764957372
  F          -4.51908086552454     -2.01061298322173     -0.43331799451197
  F          -4.14842424296001     -0.68066472461184      1.25197754961186
  F          -5.05890900970460     -2.63283888830964      1.58381397604417
*

