#
#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         -0.00263179004935     -2.15517790980311      0.20724022043692
  C           1.29625135597829      0.12611086588353      0.89858583373567
  C           0.19215828577331     -0.36102879413270      1.30495579134316
  C           0.63857514147439      2.18069529997209      2.25325682247364
  C           1.95831349968786      1.88251681568314      2.08916404430700
  H           2.46122240381743      1.20824081559749      2.78709979538981
  C          -0.81382457747336      0.15877969063385      2.26604492159214
  H          -1.20308695862513     -0.63098303990429      2.92374248528660
  H          -1.67029055596825      0.54157311530492      1.68705282560904
  C          -0.18249116985044      1.29759695496983      3.12733436850600
  P          -0.33368483610926     -4.15790065621625     -0.91802733810139
  C          -0.04668649153961     -4.03830930382728     -2.70843295270501
  C           0.75455720414290     -5.49389384011367     -0.34099112604214
  H           2.16813856637167      0.16872565345886      0.25341939251138
  C          -2.02310188620731     -4.80272562423753     -0.74068031031175
  H          -2.74285843138631     -4.07038143948436     -1.13387494730842
  H          -2.12534799765353     -5.74816668526644     -1.29416592383822
  H          -2.24188973569354     -4.97819864958864      0.32252178510531
  H          -0.73485902202876     -3.29943792583500     -3.14375353029514
  H          -0.21253584069107     -5.01654139427210     -3.18449378279406
  H           0.98679752561997     -3.71336624432053     -2.89643856866657
  H           1.80522163590917     -5.20497184411941     -0.48799374191990
  H           0.54919253927696     -6.41779288413970     -0.90246162362725
  H           0.58323473409632     -5.67303218697592      0.73023245005527
  H           2.59760891132527      2.46540705902282      1.42042716204516
  H          -1.00369394612026      1.83344567811386      3.62213022988006
  H           0.44991587842700      0.84219151771192      3.90152342214457
  C          -0.04102292285652      3.21392976368893      1.42717203568885
  C          -1.11838397142115      3.95044787196719      1.94486176223559
  C           0.37770442336257      3.47431261347933      0.11686562957918
  C          -1.74725645404564      4.92770630389505      1.17932840829955
  H          -1.45965275189142      3.77627738247343      2.96747225847988
  C          -0.26405730387147      4.44620103414537     -0.64912274602108
  H           1.19684615155315      2.89925785296161     -0.32183378565227
  C          -1.32639006652709      5.18054720018006     -0.12462255849950
  H          -2.57668029770558      5.49806403366842      1.60322864337760
  H          -1.82439799408154      5.94091581329192     -0.72886915643291
  C           0.22113798755908      4.67505206764184     -2.05676431635219
  F           0.16764210783445      3.54973689011218     -2.78560441821281
  F           1.49977970225604      5.08053675644715     -2.07807641175194
  F          -0.49592849266922      5.59831775193218     -2.70261256954985
*

