#
#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          -0.09432362130824     -2.96569869290968      0.05964825812820
  C           1.24798352202541     -2.73709365260406     -0.34788662441716
  C           1.83636968581543     -1.49637020753052     -0.19840861931569
  C           1.14242464877467     -0.42344040344372      0.38170463117774
  C          -0.19460859855172     -0.62847399989804      0.75362408885025
  C          -0.80014331600183     -1.86434721185720      0.61370886342772
  H           1.83948526933077     -3.54508362277145     -0.77637608860459
  H           2.87534147431086     -1.36600529244786     -0.51520953974066
  H          -0.77688578875159      0.19192819401209      1.18550632837709
  H          -1.83282245623161     -1.97834155916216      0.94043867213697
  C           1.80186840923700      0.93211106954416      0.55342774205286
  H           1.67875296693869      1.31639438477626      1.57545664339154
  H           2.88466067580836      0.82041684284459      0.38014428878034
  H           1.54820452181149      1.60583794318514     -1.49649756481054
  C           0.37496493897861      2.90938165984267     -0.28791917981363
  C          -0.06772958773008      3.61799476485498     -1.44329128482152
  C          -0.08188743474714      3.32462002365846      0.99760658702550
  C          -0.92216880034485      4.69606303255220     -1.31771715856999
  H           0.27861729900972      3.29814429477260     -2.42965191421392
  C          -0.93826828156953      4.40069834847485      1.11081046286671
  H           0.24472683708418      2.79316923797567      1.89336150418417
  C          -1.35435600235649      5.08274983428638     -0.04301282480315
  H          -1.25939662970811      5.24183305735695     -2.20059954625726
  H          -1.29060378445863      4.72471869008717      2.09168273750820
  H          -2.03184745982038      5.93510664904498      0.05636144816223
  C           1.26574942201381      1.84167362258276     -0.46168995680935
  N          -0.67669960906698     -4.18702025129380     -0.07750437897381
  C          -2.04998630819725     -4.39164294687822      0.33845590622117
  C           0.06351908834226     -5.28796743570488     -0.66289971732968
  H          -2.32803595817260     -5.43640830835214      0.16183330043025
  H          -2.18698836046647     -4.18524596222610      1.41298566991550
  H          -2.74995766895870     -3.75665504394354     -0.23069920249951
  H          -0.56934630807694     -6.18209529250314     -0.67598431936613
  H           0.36431670667728     -5.07394362171582     -1.70225085557553
  H           0.96816704836061     -5.52828165460959     -0.08011655671433
*

