#
#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          0.00054905145901     -1.72568592901882      0.20166901960805
  C           1.15154655788335      0.53617477182586      1.10568211299074
  C          -0.07627855014533      0.21465894415420      1.03805687504062
  C           0.25426156986153      2.86202437981895      1.72865073588840
  C           1.45764724196103      2.47042801962553      2.23439237514595
  H           1.50382264422142      1.90084689078437      3.16620933628242
  C          -1.31834181360480      0.96027780462942      1.36659873972955
  H          -2.05510264062994      0.32550016329655      1.87863418489466
  H          -1.77983629241522      1.28338290475404      0.41897153735230
  C          -0.97217635448446      2.19479364897577      2.25458849859718
  P          -0.06881723837419     -3.85588136851577     -0.71640035200994
  C           0.90879386496211     -4.01314289666236     -2.23999018295723
  C           0.55959191781687     -5.14490326639499      0.39933479496334
  H           2.21575374713111      0.41912637959546      0.92979630583780
  C          -1.75120096537566     -4.37673270879724     -1.16345028860094
  H          -2.17370440104721     -3.67202344624461     -1.89413321619255
  H          -1.73062691986498     -5.38635570692337     -1.60055214012118
  H          -2.38726694259210     -4.38076159474045     -0.26652725221146
  H           0.53863223214212     -3.30031886231853     -2.99089591148978
  H           0.82996947222470     -5.03604108014160     -2.63802348728358
  H           1.96317770629225     -3.78561655533336     -2.02657355847702
  H           1.60836899745393     -4.93313419868333      0.65277013046633
  H           0.49363539211922     -6.13054408747147     -0.08557731409080
  H          -0.03316560137063     -5.15354097965281      1.32538804544243
  H           2.40025647725677      2.87902683235406      1.86070388342191
  H          -1.84839167100432      2.85690477357281      2.25889411247671
  H          -0.79892496018602      1.84938635588393      3.28307834508130
  C           0.14380277582487      3.75525407510908      0.54707032927917
  C          -0.98896244419130      4.55858270039098      0.35445311381978
  C           1.16898817985815      3.82709976870659     -0.41221062619800
  C          -1.08467893994100      5.41225409728806     -0.74298459977683
  H          -1.80502260312152      4.54246742644486      1.08035309251573
  C           1.06331236049271      4.67170319256854     -1.50995141590462
  H           2.05607654075644      3.19662515177431     -0.31241830714859
  C          -0.06474373327092      5.48468570556410     -1.69711253553825
  H          -1.97475907495707      6.03762500238686     -0.85659834755723
  H           1.87454265229322      4.70007788668460     -2.24344994543894
  C          -0.17536102034559      6.38251502137660     -2.89942058247666
  H          -0.96864953360929      7.13230364122196     -2.77064081417967
  H           0.77126686084873      6.90881136702724     -3.09286991352247
  H          -0.41167036232797      5.79647667508397     -3.80255726765859
*

