#
#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          -0.70777672159089     -3.65428481757727      0.12869130153542
  C           0.54774952481039     -3.60622437728467     -0.49249390513548
  C           1.30869207293397     -2.44350424288889     -0.48841709356111
  C           0.83819075029089     -1.29555856687125      0.15786213118669
  C          -0.41915771713217     -1.32483616916725      0.76928030241210
  C          -1.17397453737834     -2.49434366190638      0.76081462738228
  H           0.94196483059550     -4.50087765180576     -0.98157877755618
  H           2.28913408333401     -2.43893212664198     -0.97295330703649
  H          -0.81255905145456     -0.43626183868578      1.27335447392525
  H          -2.14716959704601     -2.50677235659734      1.25845826211109
  C           1.67419757685926     -0.02003968878582      0.17363690859292
  H           1.81434291066859      0.35452906455549      1.19632153170084
  H           2.67180470490875     -0.25058577309572     -0.23608356025816
  H           1.02743965927864      0.68208635886637     -1.77745108264578
  C           0.40229501331210      2.15522635404986     -0.37897092053843
  C          -0.20999980102098      2.91298739373117     -1.42426006477782
  C           0.33893845042389      2.64264355866959      0.96291629850199
  C          -0.85425223239194      4.10002093684586     -1.14023163909593
  H          -0.16396367056336      2.53950886914687     -2.45073659552210
  C          -0.30665129294105      3.83001063164989      1.23356717565857
  H           0.80246337012929      2.07856973721298      1.77441647296192
  C          -0.90006800773775      4.55257758293222      0.18511455191835
  H          -1.32525274488017      4.68009382598074     -1.93558413645360
  H          -0.35854380511490      4.21069649292730      2.25508656033568
  H          -1.41141212668552      5.49270188928974      0.40990138251087
  C           1.04226365960525      0.96189573602965     -0.71510818408042
  C          -1.53981460578047     -4.90681188886432      0.09525772837057
  H          -2.22887847844628     -4.95645165671522      0.94913329311383
  H          -2.14641094862787     -4.93896787367339     -0.82402371732013
  H          -0.91131831835827     -5.80792964132670      0.10561416176327
*

