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

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
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  C          -3.06676653861283      0.49282412312393      0.25259613513699
  C          -3.86511684214519     -0.45862996373137      0.97803634770939
  C          -2.96016301615212     -1.37539061752140      1.61338129826646
  C          -1.62848892786807     -0.99219535244272      1.27762159459135
  H          -0.85063250642309      0.67178898746306     -0.00740616837452
  H          -3.45440240704262      1.30254333142738     -0.35011649259776
  H          -3.25036290473635     -2.23878915430886      2.19611844444716
  H          -0.72781495979101     -1.51686247152174      1.56841837270441
  C          -1.60663775060170     -2.32855907803195     -1.87169505706489
  C          -2.33693999676807     -3.28896703795968     -1.11065239554834
  C          -2.53958682291610     -1.42550948932489     -2.46022373850773
  H          -0.52963437214440     -2.26948366588391     -1.95703190957585
  C          -3.72446921859613     -2.97679614866708     -1.21438981913883
  H          -1.91300558503038     -4.08869955818174     -0.51789232309928
  C          -3.85989773459949     -1.81693681317071     -2.05421084212997
  H          -2.30291938974875     -0.56686923626647     -3.07385375002021
  H          -4.53216939590824     -3.50816468987965     -0.72917617905154
  Fe         -2.72550975720739     -1.39399644782680     -0.41752218268141
  P          -5.68688896728980     -0.46537994647008      1.00048337193636
  P          -5.43447904941964     -0.98367710658806     -2.46141695050541
  C          -6.06710602864428     -2.10282652573439      1.75092899338256
  C          -5.82848955906147     -2.35931754020457      3.10528315115639
  C          -6.60374519301474     -3.11074761356196      0.94745175274261
  C          -6.10775200239276     -3.61157515517407      3.64071848403862
  H          -5.43317779108800     -1.57322111179009      3.74370804224535
  C          -6.88080987509087     -4.36376899467116      1.48587953018478
  H          -6.84007534906330     -2.90173082800831     -0.09127504272514
  C          -6.63282376859637     -4.61640766683113      2.83101895932784
  H          -5.92281806092693     -3.80075214557645      4.69436659911638
  H          -7.31104317518850     -5.13575708196818      0.85443098557228
  H          -6.86025707856455     -5.59121204286929      3.25329307120326
  C          -6.03924555478201      0.68415641821813      2.39641418916848
  C          -7.31037105356789      0.65786503249526      2.98059531830543
  C          -5.11116355683553      1.63369994623744      2.82931284064815
  C          -7.64222377334366      1.56226335235054      3.98147199005416
  H          -8.04756560684199     -0.06189764782219      2.64193681936390
  C          -5.45135882039674      2.54563511247076      3.82611307022347
  H          -4.11539932315740      1.65957578130684      2.39651151152862
  C          -6.71579223090930      2.51342735199265      4.40417773440515
  H          -8.63336996450700      1.52881574453005      4.42475573169446
  H          -4.71961057918281      3.27836715058314      4.15468587871510
  H          -6.97896901774934      3.22397578264701      5.18254717509812
  C          -6.27696316869642     -2.27606187639763     -3.46606799828694
  C          -7.65425681657248     -2.17155477135894     -3.68054614351865
  C          -5.57347968253036     -3.33948338961029     -4.04338884212926
  C          -8.31481684145286     -3.10889029552184     -4.46734621378461
  H          -8.21764266387305     -1.37468167384782     -3.20867045528257
  C          -6.23912428801149     -4.27613882603559     -4.82753434184016
  H          -4.50370927338480     -3.43644358431179     -3.88066790763155
  C          -7.60993230307294     -4.16186750125381     -5.04222791707801
  H          -9.38672843303623     -3.01956980026468     -4.61671071932684
  H          -5.68372088117138     -5.09812388067375     -5.27036339327979
  H          -8.12886434444867     -4.89724671732974     -5.65068665565154
  C          -4.84233711714035      0.21461420990344     -3.73128495465213
  C          -4.76520580886929     -0.09564431950677     -5.09054710121864
  C          -4.42681678734667      1.47520089454210     -3.29589061112314
  C          -4.27468615743738      0.84202744025708     -5.99486606216716
  H          -5.09523291825083     -1.06756706864545     -5.44580974294200
  C          -3.92284977326493      2.40551267748330     -4.19764814244014
  H          -4.52462134208123      1.72693617055691     -2.24309309979520
  C          -3.84685998614725      2.09005750361739     -5.55147547081696
  H          -4.22729117341553      0.59455676228576     -7.05156569582326
  H          -3.60306033745135      3.38226622564789     -3.84544743192057
  H          -3.46391252063640      2.81854605088362     -6.26044367551969
  Ni         -6.64354307276052      0.01427794552295     -0.89979092740174
  C          -7.82023232512754      1.38228507996894     -1.89372640867851
  C          -7.51312985043245      2.71141688575475     -2.56608209658800
  C          -7.70303706890940      1.45295691311311     -0.51291363243227
  H          -8.54030164404088      0.74080508250543     -2.39560177905843
  C          -8.47375176234977      3.79749244185626     -2.02126728081552
  H          -6.48120925432940      3.01268644009403     -2.35562188343249
  H          -7.59409422060977      2.62789154807432     -3.65458958545929
  C          -7.68323101123981      2.75117879161574      0.19646857315148
  O          -9.38249623012774      0.66303380838613      0.39040651124578
  C          -8.66625773265113      3.72249964073837     -0.48415661344949
  H          -8.08405276570958      4.78071155617380     -2.31228353306556
  H          -9.44594615981228      3.68711088608325     -2.51323335757660
  H          -6.64792350793234      3.12263943705107      0.13997192651311
  H          -7.89437008617393      2.63213880220035      1.26268819642041
  S          -9.76032613626184     -0.62268175973112     -0.32070455353757
  H          -8.56965137031984      4.71635942932301     -0.03266008190978
  H          -9.67503800564339      3.36371733439528     -0.25708784046701
  O          -8.55418780003002     -1.38390795196235     -0.76270529650201
  O         -10.85024064185732     -0.50298446474102     -1.29532015956915
  C         -10.45910729461892     -1.66733054268470      1.09509027918597
  F         -10.86535289760429     -2.85134471516212      0.62009352316761
  F         -11.50081274582820     -1.04879417154887      1.66526108321633
  F          -9.52285578158999     -1.88353312302649      2.03468418283819
*

