#
#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          -0.09811801265737     -3.53169333194506     -0.28289632185798
  C           1.27582640008047     -3.30989178482610     -0.31624718579779
  C           1.79919730273915     -2.08525378611902      0.08910522404877
  C           0.95593454186693     -1.07274906856764      0.54931297212384
  C          -0.43569491848774     -1.28020267484523      0.56142442050047
  C          -0.95730205602592     -2.50153282932619      0.16577273263534
  H           1.92422651525787     -4.12046235357570     -0.65315891534063
  H           2.88165111099660     -1.93475134339795      0.07010663405847
  H          -1.11659163935716     -0.49441586653343      0.90556040899530
  C           1.52857974845463      0.26314520131373      1.00143524547567
  H           1.09026186173041      0.58983781483721      1.95373816091594
  H           2.61257972789801      0.14130649615084      1.16305106770858
  H           1.90217708426506      1.02126315053261     -0.99911355265205
  C           0.50530135262380      2.35660147241579     -0.11029045588818
  C           0.45569477006686      3.13371063049708     -1.30732172514632
  C          -0.27773548889147      2.76083199382807      1.01355781667109
  C          -0.33438761883155      4.26420575966285     -1.37369050525994
  H           1.05331481299327      2.82526134179530     -2.16935436466971
  C          -1.06479371940409      3.88991355104469      0.93435831885381
  H          -0.25231466427694      2.17996045917815      1.93741216485441
  C          -1.08993823014586      4.63746538507714     -0.25471320487132
  H          -0.37112833318484      4.86221892833191     -2.28589313588649
  H          -1.66407247993758      4.20638875416761      1.78990868602799
  H          -1.71390238771841      5.53403063100245     -0.30629238025106
  C           1.34295637184259      1.23896319275614     -0.07893343961020
  O          -0.60201430060619     -4.70501373441979     -0.66477833854280
  H          -1.56357318460262     -4.68800277275656     -0.56011389054736
  O          -2.27027884806817     -2.82845399821938      0.15835062410897
  H          -2.81973839861978     -2.13602280805951      0.53734914934320
*

