# Coordinates from ORCA-job IRC_TS2_ZnZnI_BP86-D3BJ_def2-SVP_IRC_B

! RKS BP86 D3BJ def2-SVP def2/J SlowConv TightSCF Grid6 TightOpt Freq

%scf
  MaxIter  2000
  end

%maxcore 1900

%pal
  nprocs 16
  end

%cpcm
  SMD True
  SMDsolvent "DIBUTYLETHER"
  end

%freq Temp 393.15
  end

%method
  SpecialGridAtoms 53 # (53 is here the atomic number for iodine)
  SpecialGridIntAcc 7
  end

* xyz 0 1
  Zn  -2.03925833583893      1.81004523784791      0.08963106613586
  Zn  -0.04846463612145     -0.52871996955037     -0.44805228374089
  O   -1.87664168351623     -0.18773590147194      0.49903609086668
  C   -2.86950675947360     -1.04253621547424      0.74600809058689
  C   -3.99758749172779     -0.61986930146044      1.51527012107736
  C   -4.05546406583692      0.78909389531889      2.03015221287238
  H   -4.98754019353080      0.91886622184065      2.62096003522512
  H   -3.20107425497614      1.00748748812972      2.70811761570883
  N   -4.01581286870492      1.78966460804542      0.92257497872606
  H   -4.53946185152338      1.38796244283641      0.12885396205116
  C   -4.69450968215512      3.05596876498724      1.30439552367884
  H   -4.53732545670899      3.20029780664355      2.39357089012626
  H   -5.79090087374362      2.94462977069575      1.15533735764443
  C   -2.77530233647368      4.69729273494265      1.04602575436533
  H   -2.58274674248412      5.77312946865084      0.83441254764952
  H   -2.70674819415504      4.57488451234247      2.14771761713491
  N   -1.69896011252298      3.88254068344974      0.43807088523364
  H   -1.58531433213508      4.20563844293842     -0.53684719608102
  C   -0.39063812292989      4.08602936509042      1.12109460948291
  H   -0.37113164165053      3.42846975815660      2.01715596323464
  H   -0.30877602945034      5.13662860641340      1.47502587425195
  C   0.74288394377358      3.78251467436927      0.18552074375852
  C   0.87976045773837      2.45633568711278     -0.32770904388241
  O   0.03913044110942      1.50218571599210      0.08567290398257
  C   1.93628268470200      2.20412541492215     -1.25244978369478
  C   2.18557834109481      0.82831891352600     -1.80694513160759
  H   2.70025569125816      0.20917905821440     -1.04084933884918
  H   2.87993214715934      0.91611474428580     -2.67205230264618
  N   0.94812945744542      0.12372590411204     -2.22325767691511
  H   0.27573991110939      0.82145370909545     -2.59310093663760
  C   1.21832808131861     -0.85445428468075     -3.29653532329239
  H   1.99594226643383     -1.55778459096896     -2.92874556650462
  H   1.66114830474452     -0.32763227439294     -4.17362046361174
  C   -0.55684509098870     -2.61643474935997     -2.69612017102719
  H   -1.25170399849767     -3.34080256826193     -3.18295020670022
  H   0.27530422952998     -3.21800207675076     -2.27191327530282
  N   -1.23610381088366     -1.94530134752181     -1.57635320903934
  H   -2.04104578089590     -1.41467062818740     -1.94837915305746
  C   -1.71464259572773     -2.91726584445480     -0.56626725888616
  H   -0.83741228349127     -3.18007456649075      0.06624124459622
  H   -2.04623987345580     -3.85726485243962     -1.06324982762137
  C   -2.85642321672009     -2.38777971483336      0.26207315708781
  C   -3.92673783106180     -3.24996718134424      0.56650231947531
  H   -3.89533669664440     -4.28044084528198      0.17608008966834
  C   -5.04846364860758     -1.50933799573078      1.79803473579045
  H   -5.90121078391427     -1.14749257055710      2.39570633092255
  C   1.63598949007399      4.79740118345999     -0.19553471383794
  H   1.49956534326994      5.80831654411817      0.22202222000112
  C   2.81285508305264      3.24468362155958     -1.61384348685074
  H   3.61949438427463      3.02260976472429     -2.33146779676793
  O   3.42133864473131     -0.47950011884265      1.01845713842427
  C   3.23581463242384      0.04052555067169      2.26653399651689
  O   3.37820600900563     -0.60027221800791      3.29263036726608
  C   2.79365808558387      1.47566152521677      2.18527322495055
  H   2.97015985580998      1.98569600777446      3.14889466189147
  H   1.70430486024421      1.46287993228448      1.97157414540949
  H   3.28777515587583      2.01457206648072      1.35588602129149
  C   -4.17147976122285      4.29118185869841      0.57720665984069
  C   -0.01783795257927     -1.63477516959410     -3.73303662181449
  C   -5.02144800165822     -2.83333679890737      1.33774364432992
  C   2.68445474597203      4.53887265244664     -1.09025743703786
  O   1.09109356663266     -1.85041506456676      0.44121559318680
  C   2.32498237826151     -2.34709313051789     -0.02265541799871
  C   3.48096618605159     -1.92235866704473      0.90062151430350
  C   2.35676361658104     -3.87390193820266     -0.21547814168080
  H   2.52772109626030     -1.88234521931331     -1.01823318044346
  C   4.84345403451728     -2.35895804380518      0.36690011683384
  H   3.31719873130296     -2.34862151665130      1.91055156535342
  C   3.72075101411025     -4.34180609329614     -0.74680558007039
  H   1.54278138115647     -4.16389546579004     -0.91363139083339
  H   2.12692623614108     -4.35115606957658      0.75837486090745
  C   4.87106227306855     -3.88175628645129      0.16294333064475
  H   5.03923660521095     -1.84221221913207     -0.59929768028426
  H   5.63586080346722     -2.03577113563024      1.07367638405826
  H   3.73161751602786     -5.44722342124675     -0.85292971792392
  H   3.88125997226537     -3.92895817505292     -1.76943066041435
  H   5.85107842220729     -4.19198355525017     -0.25751826802771
  H   4.78062758340096     -4.38418543576491      1.15176156197172
  H   -5.84587118329246     -3.52556057711036      1.56424524302771
  H   -4.86751950044742      5.12903972310742      0.78944214137670
  H   -4.18912374765095      4.14559997531074     -0.52544586036526
  H   0.25193917107512     -2.20852167857303     -4.64332445196187
  H   -0.82291610513583     -0.92994192385479     -4.03970419016534
  H   3.38197245428010      5.33599744830382     -1.38658264577770
  C   0.61574155138508     -2.12689765596502      2.25438605470429
  O   0.99416922975007     -3.22902985209228      2.54711975059701
  O   0.05202906143177     -1.10641214114686      2.53990652593707
  I   -2.44360675352747      1.74806055872533     -2.56719826650449
*