#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 11 C }
{ A 3 11 26 108.5 C }
end end

* xyz 1 1
  C          -0.37068553845025     -4.01881229716934      1.13088973461282
  C          -0.46258898089164     -4.08104930928951     -0.25925028737126
  C          -0.09878720482041     -2.98158490231870     -1.03113172584612
  C           0.37311621463840     -1.81753651851557     -0.41491338767961
  C           0.44976014462999     -1.75201702282533      0.98047903759833
  C           0.08570482735214     -2.85550063807979      1.74986764161024
  H          -0.65449254507858     -4.88257542452192      1.73618553289361
  H          -0.81521647345151     -4.99310211188210     -0.74562088259837
  H          -0.16315886520747     -3.03907497701397     -2.12131588187414
  H           0.81137061432886     -0.84382229433689      1.47301684797609
  H           0.15933262847370     -2.80599506488157      2.83840024459528
  C           0.77987129088026     -0.61374859309369     -1.26025018967950
  H           1.78562237774517     -0.26173047859490     -0.99587979817211
  H           0.80062001844973     -0.91911557690261     -2.32008752827472
  H          -1.24241408877207      0.14239728145764     -1.49541648676522
  C          -0.14572027700536      1.68031926496268     -0.52308938177055
  C          -1.31428272393673      2.50205192291296     -0.46883653138565
  C           1.07982608849167      2.17574050057053      0.02173707414993
  C          -1.25759838456573      3.75902686752379      0.09760196417886
  H          -2.25264856384881      2.12186997341002     -0.88162251522304
  C           1.12259932677663      3.43180918565710      0.58676621977027
  H           1.98185025690920      1.56168277880586     -0.00741289724949
  C          -0.04164490917407      4.21787258651671      0.62193460696396
  H          -2.14713654607021      4.38991270752874      0.13898385128694
  H           2.05368642735142      3.81906148697686      1.00433309639670
  H           0.00328311709162      5.21356559088214      1.07198500433037
  C          -0.24948963184595      0.42430659222088     -1.11870043247362
*

