#
#Opt
#
! optts freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf
%pal nprocs 8 end
%maxcore 8000
%basis NewGTO Au "def2-TZVP" end
newecp Au "def2-ECP" end end
%geom calc_hess true
trust 0.2 end
%cpcm smd true
smdsolvent "dichloromethane"
end

* xyz 1 1
  Au         -0.15322266671519     -3.31748576194223     -0.03005317769584
  C          -1.70812314837570     -1.22538800125416      0.78517738256076
  C          -1.29928832902805     -1.57804711821425     -0.37131387708785
  C          -2.51052587634652      0.87480304421114     -0.33210205425211
  C          -3.16746048202791      0.38684749583480      0.75906647109122
  H          -3.98007475778283     -0.33257016459478      0.63030276639623
  C          -1.47328002358105     -0.92811831885548     -1.69521701827596
  H          -1.69775423245778     -1.65556193336354     -2.48784053728476
  H          -0.51923363083600     -0.44703415687406     -1.96643045025066
  C          -2.61765140532506      0.13455002646510     -1.61700082764483
  P           1.15787138167924     -5.21586158144728      0.22915274278978
  C           2.41524839799370     -5.04690131725169      1.53053009147109
  C           0.20526292864212     -6.70050164031953      0.66474849134713
  H          -1.72129032640249     -1.30425455585796      1.86831431373307
  C           2.07687285863376     -5.65387703433344     -1.27606412685465
  H           2.73529339760581     -4.82125978125180     -1.56276559034514
  H           2.68412803061860     -6.55416871242332     -1.09882848249697
  H           1.37113512116412     -5.84626667300228     -2.09700713000994
  H           3.07375180157116     -4.19692713265910      1.30026263594760
  H           3.01659031098616     -5.96624573451189      1.59548448464540
  H           1.92494112965146     -4.86365009551623      2.49749725021035
  H          -0.31415811620237     -6.53927678768036      1.62039093150475
  H           0.87626105905033     -7.56781366483751      0.75713361804969
  H          -0.54362458088350     -6.90088541653939     -0.11500580452868
  H          -3.08137509214885      0.86164117706178      1.74025055319595
  H          -2.52730605440880      0.78898243186235     -2.49424197700365
  H          -3.58333971051215     -0.38572171162116     -1.66869500671987
  C          -1.52344236355509      1.98155891537437     -0.21277767189621
  C          -0.76925805394363      2.14894267279161      0.95333806718411
  C          -1.32859420767293      2.87544909818162     -1.26887234989365
  C           0.15381128700867      3.18118879835982      1.07386647331026
  H          -0.87988784352177      1.44833056765767      1.78177762937242
  C          -0.41127335428774      3.91806617188655     -1.17095672624129
  H          -1.91423097705884      2.78280521881712     -2.18421046365590
  C           0.32583061915789      4.06049418536132      0.00376352264709
  C           0.94074327125244      3.30694116287851      2.36622280655793
  C          -0.24759178270413      4.85619252149878     -2.35355071691157
  N           1.31116718841079      5.15315583254099      0.11573197110801
  F           0.95192034524944      2.15253993261338      3.03417880723830
  F           0.41698435866727      4.22694312152583      3.17575045308196
  F           2.21364390865424      3.64400940189166      2.13468534341393
  F          -1.32633393434200      4.82970942695318     -3.13687573562808
  F           0.79868492997697      4.52094629192187     -3.10860965472245
  F          -0.07526812267421      6.12105212768995     -1.95677461842551
  O           1.11649391958741      5.98043814466445      0.97223406622521
  O           2.23764006723301      5.13477871630766     -0.65727206525666
*

