#
#Lower level of theory TS; to follow up with IRC
#
! optts freq wb97x-d3bj def2-svp 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 end
%cpcm smd true
smdsolvent "dichloromethane"
end

* xyz 1 1
  Au         -0.06776287763083     -2.61357975140255      0.13773976646431
  C           1.21847108650370     -0.48827568796413      1.35594090715568 newgto "def2-tzvp(-f)" end
  C           0.00475156734324     -0.86135945089083      1.29861923419259 newgto "def2-tzvp(-f)" end
  C           0.44994450669962      1.56864134873031      2.38622757946270 newgto "def2-tzvp(-f)" end
  C           1.67039505119471      1.07310143838853      2.72195246875240 newgto "def2-tzvp(-f)" end
  H           1.76460003878284      0.39381927492063      3.56094788996205
  C          -1.19903586587862     -0.19613645701962      1.85304171804956
  H          -1.88117765707438     -0.90398647895428      2.32451241589402
  H          -1.73627629288452      0.27199635273966      1.02381424006423
  C          -0.76558884621954      0.88878074692822      2.89455077523683
  P          -0.25792866349349     -4.52244544024998     -1.11809435877176
  C           0.06923684103063     -4.26365781967170     -2.87805973843443
  C           0.87116108965957     -5.84092158732433     -0.61003827921900
  H           2.23441028302676     -0.57992366264435      1.01305105533048
  C          -1.91052015363642     -5.25341170366115     -1.04149062155317
  H          -2.64407952649237     -4.53320540322027     -1.40827982829911
  H          -1.94785212655208     -6.15674254496968     -1.65485259176159
  H          -2.14898509688162     -5.50539788389077     -0.00658017112409
  H          -0.63154087823124     -3.52633112297578     -3.27374638508364
  H          -0.04612693278469     -5.20489177479684     -3.42073493569778
  H           1.08654346982562     -3.89018420788435     -3.00829499759250
  H           1.90175275277915     -5.49370739226442     -0.70307784462530
  H           0.72402312722367     -6.72041314247165     -1.24136830784180
  H           0.67870276089401     -6.10344457953706      0.43175050574646
  H           2.58341227039631      1.51143749543038      2.33412193562069
  H          -1.60297097482820      1.57213963584296      3.03345068684873
  H          -0.54365256583270      0.39598656412734      3.84050818093015
  C           0.30727992124367      2.64445235562321      1.37112766104546
  C          -0.68883944774325      3.60586425687909      1.50702091177134
  C           1.16339284078096      2.70872765164142      0.27490168239936
  C          -0.81667994092059      4.63526376826681      0.57736328077638
  H          -1.36998440971610      3.58535940483280      2.34781897494325
  C           1.02207100354297      3.70870834805215     -0.68176101472535
  H           1.94133295446056      1.96947004643885      0.13498880929477
  C           0.03409219429285      4.67375805432250     -0.51983179445718
  N          -0.11740998954307      5.73905582631193     -1.52441609833129
  O          -0.02955695158042      5.41452516130107     -2.68963597147125
  O          -0.31908328595085      6.86157277739684     -1.11308189852241
  C          -1.86894349846926      5.59898800703770      0.77628901072782
  N          -2.73616556715685      6.32205469615856      0.98322166917550
  C           1.93593384268349      3.71138955091487     -1.79537001326700
  N           2.70523206964578      3.66393832462194     -2.64609565560115
*

