# Coordinates from ORCA-job IRC_TS2_ZnZnI_BP86-D3BJ_def2-SVP_IRC_F

! 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  -2.09417379406724      1.86200125269838      0.07810739868925
  Zn  -0.10373963053739     -0.51409380916573     -0.29599482706325
  O   -2.02930783239918     -0.12790936182389      0.40079861560929
  C   -2.97743944239119     -1.00225930195225      0.71771771948281
  C   -4.09103684901319     -0.58186767688742      1.50734619619583
  C   -4.13724791098004      0.83208977616970      2.01144235606664
  H   -5.07060833333948      0.97280560090479      2.59765831321328
  H   -3.28502037868302      1.03963603728105      2.69676648009581
  N   -4.07700947439389      1.83804344280972      0.90940383662403
  H   -4.59280305165108      1.44444055192566      0.10660504572223
  C   -4.74644899404409      3.10699326834148      1.29157992526674
  H   -4.59419595044329      3.24611257299778      2.38222113501427
  H   -5.84304650897835      3.00918768328322      1.13521683719412
  C   -2.80605798755735      4.72974519978627      1.05045230313629
  H   -2.60717370774796      5.80685649034938      0.85307544754486
  H   -2.74146883878581      4.59271984557020      2.15063183692636
  N   -1.72921944349024      3.91948684034822      0.43723834466167
  H   -1.61190319271825      4.25026414728026     -0.53465159376488
  C   -0.42315921338642      4.11831488358293      1.12710156978911
  H   -0.41279652569845      3.46326874328922      2.02483806373161
  H   -0.33869015884547      5.17004041406939      1.47663283705785
  C   0.71436050825258      3.80327706779987      0.20113415001535
  C   0.84987001832570      2.46932688666465     -0.28931101363287
  O   -0.00157993825994      1.52770929388871      0.13358059293192
  C   1.91447490026704      2.19832405798189     -1.19901989638222
  C   2.16503790373173      0.81099186947199     -1.72083414904420
  H   2.68575775986019      0.20845696631889     -0.94563628436849
  H   2.85667417209246      0.88236075243835     -2.59040983709561
  N   0.92789799574921      0.09607540200795     -2.11599276132824
  H   0.24679328921018      0.78843776904256     -2.48121204827819
  C   1.20564819314814     -0.86689854946322     -3.20076113984855
  H   1.99429408894145     -1.56483621206592     -2.84691451290005
  H   1.63969233658196     -0.32522181219970     -4.07406015394248
  C   -0.54956909511624     -2.63418672371102     -2.59690183564685
  H   -1.25030681100663     -3.35844551895666     -3.07594051928442
  H   0.28294820248169     -3.23605798320541     -2.17361090660253
  N   -1.22472680982927     -1.95296769746829     -1.48122717217855
  H   -1.99271436042177     -1.37855229524311     -1.86702076921565
  C   -1.78922860648563     -2.92210731945345     -0.51921256742808
  H   -0.95912177685640     -3.27227287080917      0.13401232681228
  H   -2.15008645538729     -3.82791810046552     -1.05924927482795
  C   -2.93459841685791     -2.36642661484953      0.28911479018341
  C   -3.98296227009526     -3.23812468054420      0.63701546004049
  H   -3.93523026517527     -4.28095100486023      0.28185311858909
  C   -5.11823766918304     -1.48214801744492      1.83615414388813
  H   -5.96400600068024     -1.12199461304749      2.44414692737320
  C   1.61132256420564      4.81026955001685     -0.19209813453593
  H   1.47517922476493      5.82801188909494      0.20835093716027
  C   2.79440487048581      3.23098201070603     -1.57563734794969
  H   3.60539096938731      2.99473371011250     -2.28409330513875
  O   3.45466338404929     -0.56908263006141      1.00390192379629
  C   3.29758165450010     -0.02170058959091      2.25119037878197
  O   3.49981684821036     -0.63408985629771      3.28211774093372
  C   2.80611598685468      1.39662697383931      2.14977867688668
  H   2.96218359070496      1.92245819882891      3.10849518340455
  H   1.71888521603507      1.35543025740115      1.92750652040256
  H   3.29234298379307      1.94263490918144      1.32004804082146
  C   -4.20301127853463      4.33742068979701      0.57096879428034
  C   -0.01837505810911     -1.65916931981869     -3.64187418477936
  C   -5.07542344199480     -2.81729353546433      1.40888880833127
  C   2.66376038643917      4.53493446317559     -1.07730540843514
  O   1.22412683341388     -2.01421773823911      0.31280577358240
  C   2.51163292847698     -2.50444530008613     -0.05352476981731
  C   3.59482106235478     -2.00882524038666      0.91301497558110
  C   2.56081583513893     -4.02383700644488     -0.21086005068894
  H   2.69787276278862     -2.03280620360761     -1.04143363777295
  C   4.98070472227437     -2.40552452561389      0.41191621691494
  H   3.41248689000342     -2.42744074017874      1.92211464797400
  C   3.94952342543508     -4.45235454071700     -0.70261258118904
  H   1.76754822779229     -4.33626003129380     -0.92315621401717
  H   2.31821680110915     -4.48075669764216      0.77003608076631
  C   5.05834299695942     -3.93103399394374      0.22644251383424
  H   5.17850549445193     -1.89085160200403     -0.55477653108590
  H   5.74618873928498     -2.05344167881964      1.13293835558250
  H   4.00035644625186     -5.55768391902659     -0.78441998443522
  H   4.11349099427502     -4.05307487759359     -1.72970328591390
  H   6.05692671772269     -4.21225187589716     -0.16724313151882
  H   4.96055211271313     -4.42178758925576      1.21988344596302
  H   -5.88391377104189     -3.51751105290997      1.66541134323947
  H   -4.89112626736743      5.18268957073432      0.77816986043617
  H   -4.21340228924755      4.19301199997632     -0.53202473622861
  H   0.25950039042569     -2.23597890107427     -4.54807707193480
  H   -0.82889245569575     -0.96337192307208     -3.95550068229031
  H   3.36364351671062      5.32606340582957     -1.38433518694832
  C   0.74634184441853     -2.10508825497701      1.74789628695185
  O   1.14070799568216     -3.05167438398352      2.41407280134467
  O   -0.02719996071879     -1.13585706046415      1.91525247209044
  I   -2.43727441480100      1.76719179240396     -2.58524582931681
*