#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 9 C }
{ A 3 9 24 108.5 C }
end end

* xyz 1 1
  C          -0.98880398966762     -2.54953764938148      1.31629126464221
  C          -0.00399473409167     -2.70632916962736      0.33934457548671
  C           0.79441328397611     -1.63006925405854     -0.03176769720677
  C           0.61782849739035     -0.38653652806939      0.58212223619191
  C          -0.37806789770164     -0.22552571823995      1.54901110820298
  C          -1.17298039514410     -1.30907274189477      1.91983137850324
  H           1.56571865974946     -1.77393457213416     -0.79217347890573
  H          -0.52873529607745      0.74501493806043      2.03146746769101
  H          -1.94204576660308     -1.18292130016828      2.68451451989358
  C           1.49587578666179      0.79557407255703      0.18088851049176
  H           1.88461681813027      1.31951927821210      1.06345213198621
  H           2.36100732263168      0.41724421812120     -0.38980014444883
  H           0.41639425326018      1.20111439563722     -1.66241910259558
  C           0.28685749610381      2.97311356330017     -0.50280151879545
  C          -0.49613338741937      3.59851265053680     -1.52426906581335
  C           0.59747807868763      3.70841237155157      0.68468091247422
  C          -0.94221335829818      4.89428602234566     -1.36637574102248
  H          -0.73617737727822      3.03658175167810     -2.43092700367805
  C           0.14379521719619      5.00068882376832      0.83080417117408
  H           1.19264287990591      3.24811184006364      1.47552947868387
  C          -0.62145630970945      5.58842104440178     -0.19167766960446
  H          -1.53716548537293      5.37635929205967     -2.14392552974111
  H           0.37628054399475      5.57026888386618      1.73227185091264
  H          -0.97607158418072      6.61534693491909     -0.06617374407531
  C           0.72240729514588      1.66836332837124     -0.71611857214255
  C           0.19982346288100     -4.06810189778253     -0.28984882321304
  F           1.02327719394871     -4.00463419965555     -1.33901969867872
  F          -0.96057679300848     -4.57425353268688     -0.70749412566655
  F           0.72150910937383     -4.92318113172871      0.58855570091825
  H          -1.61374091448466     -3.39895182402256      1.60135148833532
*

