#
#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          -1.24979443110021     -3.61524652839461     -0.40737534083189
  C           0.11608999703749     -3.74022872565481     -0.12120245017746
  C           0.82259461365509     -2.63340064654357      0.36199799333368
  C           0.16434286113612     -1.42274853206322      0.56864714958127
  C          -1.19599612878794     -1.29025282506342      0.26654602886819
  C          -1.89413902435700     -2.39791439317330     -0.21292742701649
  H           1.88355595178658     -2.75900010924200      0.59016544571444
  H          -1.71548474590686     -0.34039956199313      0.42012732988654
  H          -2.95906465391744     -2.31282226644184     -0.44009017815300
  C           0.93827126732772     -0.22283938049939      1.10280450347085
  H           0.46963042495706      0.18691198530673      2.00714647891444
  H           1.95610064443030     -0.55123544053627      1.37483903108085
  H           1.62653298160869      0.41315653215961     -0.85584308806615
  C           0.54513234351379      2.05433879363301     -0.04781033432952
  C           0.78384737164944      2.81685918907603     -1.23278989154969
  C          -0.20775928314693      2.63981719003786      1.01694430381737
  C           0.29753749518186      4.10350274535693     -1.34407770052047
  H           1.35490507979776      2.36745314331503     -2.04966541568156
  C          -0.68886974001871      3.92532425286066      0.89309882487166
  H          -0.40361686811754      2.07084617743615      1.92756047452716
  C          -0.43509796097997      4.65146540749917     -0.28255535523073
  H           0.47866275730684      4.68994361639945     -2.24639207806145
  H          -1.26240853536389      4.38143407049911      1.70190841886158
  H          -0.82165753227322      5.67063497109005     -0.37092738970146
  C           1.06993650586562      0.76441046138038      0.02398312346686
  H          -1.80840584790100     -4.47717813141319     -0.78340882738186
  O           0.79966382915601     -4.88065375455175     -0.28395969170499
  H           0.22358180746035     -5.58649996047967     -0.59670378798815
*

