#
#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          -0.11381391846055     -3.09098357349697      0.07433053651097
  C           1.20057262314823     -2.91588685622214     -0.33687381663172
  C           1.78693765676065     -1.66657083562990     -0.16501417153276
  C           1.06332365509884     -0.62052208855206      0.41840393140455
  C          -0.26382974322942     -0.82264602441973      0.81234258171010
  C          -0.85991036474781     -2.06911793625412      0.64777793884026
  H           1.74064992900157     -3.75449672086815     -0.77784427030735
  H           2.82506247641116     -1.51536500485470     -0.47206327746977
  H          -0.83856846186660     -0.01082367075346      1.26739822498734
  H          -1.88821972858141     -2.26620933739159      0.95272169249323
  C           1.71484943242922      0.74683633821102      0.60884290741206
  H           1.56069586831627      1.11894617485150      1.62981229508418
  H           2.80159866107299      0.64870708350077      0.44874771241419
  H           1.44468362195967      1.38505988979916     -1.45549999819737
  C           0.38857086299350      2.78362730027687     -0.26124799697461
  C          -0.02678199355181      3.49117522385121     -1.43487471206887
  C          -0.03559783361378      3.25501716376807      1.02258290925796
  C          -0.82240552763302      4.61257591762354     -1.32840137880606
  H           0.29624948175326      3.13183184018982     -2.41571107791602
  C          -0.83306719072132      4.37363414078762      1.11432397852137
  H           0.27122592901262      2.72981528379302      1.92902525933167
  C          -1.22201994272094      5.04764432192398     -0.05698951942432
  H          -1.13974071282308      5.15666742978635     -2.21959459950040
  H          -1.16353603952395      4.74003862514257      2.08782656561265
  H          -1.85369172987064      5.93657258165321      0.02682982763805
  C           1.19304564805972      1.66098898673715     -0.42208911747458
  N          -0.74835321544289     -4.41884006056164     -0.10660202469033
  O          -0.07202907267174     -5.28466934134632     -0.60500119810226
  O          -1.89391962055874     -4.53086413154508      0.25649474787785
*

