#
#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          -0.27832299464952     -3.52059109730372      0.10046620751356
  C           0.98884319410841     -3.34898277889408     -0.47949588567155
  C           1.62237852885201     -2.11456522765092     -0.42796481980162
  C           1.01183535743831     -1.03196965923283      0.21463519885193
  C          -0.25730601678367     -1.19391056795567      0.78142700547929
  C          -0.89432084182264     -2.42861750922268      0.73237938237689
  H           1.47481099296167     -4.19627802009391     -0.96676072752367
  H           2.61291927226818     -2.00113201049440     -0.87693393777144
  H          -0.75236809499317     -0.35585232892310      1.28174103289658
  H          -1.87877297717059     -2.55757571118496      1.18599187116147
  C           1.71279303835441      0.32012629120396      0.27666465486123
  H           1.76532496586946      0.69728966197607      1.30642065757797
  H           2.74752508614660      0.19779099358604     -0.08604187695731
  H           1.06299320272828      0.95073475953848     -1.69861698677573
  C           0.29786008570720      2.39032773066086     -0.33711816789935
  C          -0.33407614862683      3.09281017741164     -1.41011198816102
  C           0.16665484544071      2.89105800426718      0.99578818692984
  C          -1.05876539734052      4.24041570295598     -1.16167209183641
  H          -0.23710092342643      2.70800349086078     -2.42889717560367
  C          -0.55812474810868      4.03925645261914      1.23025583773070
  H           0.64152614663387      2.36822067910661      1.82803562438134
  C          -1.16716709730921      4.70821789475296      0.15494886149384
  H          -1.54422804413654      4.77822893562654     -1.97777055888774
  H          -0.66101359282904      4.43129776150695      2.24359964577910
  H          -1.74137531924312      5.61776528890715      0.35218930549583
  C           1.02844306285393      1.24260357959581     -0.63990480126014
  C          -0.93708011444680     -4.79585590715019      0.04590176507074
  C          -1.49319194464269     -5.86849207489938     -0.00124682350650
  H          -1.98425633383358     -6.82526048157031     -0.03970931594414
*

