#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 8 C }
{ A 3 8 23 108.5 C }
end end

* xyz 1 1
  C          -0.14946191384711     -2.79379296103652      0.02242090743655
  C           1.23018845680064     -2.60986992080186     -0.05996584755671
  C           1.79572940323566     -1.36533501107401      0.19143171374916
  C           0.97240382522586     -0.29825071227308      0.55334477405006
  C          -0.41159988943999     -0.46605271167186      0.63732721194816
  C          -0.96218986324002     -1.71456552823444      0.37002402633435
  H           2.88032651601192     -1.26737583557484      0.11522655712096
  H          -1.08729263632935      0.34276296401860      0.92433785873335
  C           1.58575966429699      1.06613307380406      0.84361592322618
  H           1.28431117230840      1.43134838413926      1.83392136799030
  H           2.68510590782751      0.97347912535579      0.84170315638881
  H           1.57057717084293      1.67872153744445     -1.24605244884808
  C           0.46531448286135      3.15024285191813     -0.19134728261765
  C           0.21608590450062      3.85891948531866     -1.41194948431742
  C          -0.06887809922347      3.66566336537290      1.03480209122872
  C          -0.52539687226015      5.02104181767747     -1.40421738743386
  H           0.62062679401276      3.46569193067076     -2.34863372654837
  C          -0.80819857994249      4.82657428767475      1.02743643570485
  H           0.10708278267580      3.14064652198475      1.97552727098418
  C          -1.03334718931772      5.49893157286172     -0.18749030864402
  H          -0.71758779849041      5.56476920680841     -2.33069705277032
  H          -1.21917062066551      5.22733930565883      1.95576548425190
  H          -1.62275938844245      6.42039449640583     -0.18211993580805
  C           1.22007505326832      1.98665252887754     -0.25120596359083
  N          -0.74252236888406     -4.10816175607310     -0.25771487386928
  O          -0.26181068448646     -5.04725849273872      0.32325833740100
  O          -1.65518136866175     -4.12335734212248     -1.04513039852743
  F          -2.26181344490895     -1.87782436561017      0.47003763011661
  F           2.00401707427113     -3.61240293878088     -0.40313533613312
*

