#
#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
  C          -1.26379802508487      2.37126660526228     -0.51187561697801
  H          -2.15735645715095      2.05526481564188     -1.06568678033183
  H          -1.03452541506897      3.39617801194370     -0.86204470925594
  C          -0.05771044892179      1.50297966664960     -0.79250439575992
  C           0.92429378765406      1.63521949229483      0.15043001229063
  H           1.76902753492898      0.94696426224589      0.24276240744432
  C           0.91764219540482      2.81270886660637      1.14297457893610
  H           1.84142006573340      2.84845109231607      1.72353446140496
  H           0.65781125676375      3.77251638133591      0.68152876976743
  C          -0.18412844345154      2.03825606231127      1.67314180374778
  C          -1.50562832583101      2.31230655413115      1.00036575421863
  H          -2.23969124115739      1.53166291108615      1.23221832528081
  H          -1.89817611729103      3.25748094479873      1.41325586771784
  Au          0.04864478110960      0.20930559924837     -2.38086172736071
  P           0.15708568429357     -1.26911917651674     -4.19723695084283
  C           0.93880531213536     -0.55379886634776     -5.67696305208674
  C           1.10549164848564     -2.78356493447126     -3.85115581772781
  C          -1.46947981308025     -1.85641049098656     -4.76442195653921
  H          -2.08563030337390     -0.99837591426496     -5.07053945884190
  H          -1.35556039938059     -2.54463723104769     -5.61547563229663
  H          -1.97994053583217     -2.37792404022449     -3.94159726571582
  H           0.37536640405489      0.33427358695376     -5.99852141014732
  H           0.95781277890046     -1.28841237737859     -6.49615922970377
  H           1.96831472692919     -0.24929812823208     -5.43856086007239
  H           2.13726979089284     -2.51886384808148     -3.57764020398743
  H           1.12091479203238     -3.43823614773174     -4.73561109893039
  H           0.64591439013738     -3.32110888036690     -3.00897676168931
  C          -0.05732953181766      1.16458710326903      2.82420911497869
  C          -0.99917406689840      0.14214724886676      3.07530645715700
  C           0.99551015214445      1.30116766006648      3.74996814117339
  C          -0.87707759436103     -0.68280847723691      4.16357550883903
  H          -1.85114937547045     -0.03204666946809      2.41584048588434
  C           1.11022200537025      0.47034926021666      4.84802636480029
  H           1.74246899835948      2.08661037000086      3.62116442325203
  C           0.19083417412671     -0.58258336494077      5.10210122290939
  F          -1.84226455146389     -1.60103230802361      4.35617509040269
  H           1.94695263382909      0.62243051226251      5.52900636311053
  N           0.32600672215549     -1.40211925276863      6.17436306776897
  C          -0.31452425027079     -2.70792174331192      6.26723702581948
  C           1.27617791906499     -1.07227219116167      7.22082095502639
  H           0.31466720875602     -3.35540112844888      6.89169430218535
  H          -1.31558133649607     -2.65418082605724      6.72431589593954
  H          -0.39812170363209     -3.18091336289303      5.28172678141330
  H           1.02321973008152     -1.64771903693952      8.11999329570330
  H           2.31662612632400     -1.31311338884139      6.93843137282057
  H           1.22181201636656     -0.00616777176633      7.48387141827516
*

