#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 21 14 25 C }
{ A 14 25 10 108.5 C }
end end

* xyz 1 1
  C          -0.00927019851830     -3.58469629576446     -0.02839566505648
  C           0.42240290132987     -3.09181544868988      1.21745942843502
  C           0.84830410672961     -1.78318453477587      1.30780318150422
  C           0.85653746405315     -0.94023453477476      0.15674325487211
  C           0.41510528717045     -1.46721156084384     -1.09385401734115
  C          -0.01299795537631     -2.77301396591048     -1.18297804630078
  H           0.41405592198045     -3.74258301787896      2.09329007090208
  H           1.18569145137543     -1.38425695140668      2.26796935767670
  H           0.41316682932519     -0.84037049545690     -1.98736903618233
  H          -0.35536197477078     -3.18704782633126     -2.13279119812123
  C           1.30460860852476      0.37693120153326      0.30234443445084
  H           1.60929256051745      0.67907519642036      1.31387334070076
  H           2.36678589025548      1.88929023690450     -0.66073160260228
  H           1.20477083342347      1.07304980581625     -1.72846511891266
  C           0.33714500955290      2.51140114133837     -0.33650718280844
  C          -1.03035093589449      2.25593673522030     -0.48839757164914
  C           0.76354478540472      3.74091396046700      0.17786503713734
  C          -1.96143036148277      3.23951227861261     -0.16048249492918
  H          -1.37683815839450      1.29435518874101     -0.88008214371092
  C          -0.16991041608366      4.71945337987755      0.50510631917615
  H           1.83055223648060      3.94472324459982      0.30335879585316
  C          -1.53190659587207      4.46945372987914      0.33684492977194
  H          -3.02748230676653      3.04391261118076     -0.29452853566432
  H           0.16895325234625      5.68455282065863      0.88778571519613
  H          -2.26384400339270      5.23857274220839      0.59294656929124
  C           1.36062274588476      1.43918753831741     -0.70522970419797
  C          -0.45832362954592     -4.94695800825772     -0.12866031872290
  N          -0.82322048825656     -6.04090861168454     -0.20964816876791
*

