#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 10 C }
{ A 3 10 25 108.5 C }
end end

* xyz 1 1
  C          -0.61690705916540     -3.70341054772204     -0.03937976534878
  C           0.73476058092985     -3.62026188276211     -0.40971147243634
  C           1.43534954536232     -2.44354408415447     -0.21131690076089
  C           0.81676904505728     -1.32757530840318      0.37326271524937
  C          -0.53661861785613     -1.40897350647003      0.71825336703022
  C          -1.24847661517404     -2.58748243918505      0.52663368685587
  H           1.21252506288035     -4.50008952132513     -0.84412393798357
  H           2.49076839633859     -2.39941071130913     -0.49478889839221
  H          -1.04753729011024     -0.54944145216490      1.16325286629425
  H          -2.30088992775341     -2.64346490982754      0.81847403975846
  C           1.59472092193295     -0.03838239145932      0.59717397284866
  H           1.47612168231574      0.33155037919612      1.62436414261927
  H           2.66738758747625     -0.24356930035143      0.44439209488359
  H           1.43632361999171      0.67482067916542     -1.44916527627484
  C           0.44114960320514      2.11316924418012     -0.24126153123237
  C           0.10965971261351      2.88147120680247     -1.39886006491790
  C           0.02396345477837      2.57700110761940      1.04378373180167
  C          -0.59906393918074      4.05968242686945     -1.27559016179363
  H           0.42708487194615      2.52659069028870     -2.38306763936831
  C          -0.68664650810339      3.75319701428991      1.15368064947030
  H           0.26636403541961      2.00221086653452      1.93954582054138
  C          -0.99435822876753      4.48972637804412     -0.00215614681307
  H          -0.85132075206476      4.65118514859718     -2.15735806013683
  H          -1.01000926163574      4.11430271821594      2.13155100817339
  H          -1.55665743863384      5.42255840647644      0.09480992938903
  C           1.17726497983915      0.93915449018135     -0.41474971178850
  O          -1.24028114189711     -4.86624814619748     -0.25156506595571
  H          -2.15580753974465     -4.83014539512935      0.04605216828748
*

