#
#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          -0.15849863922918     -3.41739781836971      0.00416789149394
  C           1.11760610099890     -3.20057027790205     -0.53754511799608
  C           1.74093587307778     -1.96266511536749     -0.44191016949785
  C           1.10501697254470     -0.90431857890535      0.21385350687175
  C          -0.17919639013933     -1.09879378819299      0.73761995986497
  C          -0.79595862607852     -2.33938269633743      0.64070035542664
  H           1.63414030025296     -4.02433105515797     -1.03662820981504
  H           2.74076847294725     -1.82898862742060     -0.86429363636561
  H          -0.70214542185072     -0.27906176158294      1.24016216814188
  H          -1.79395719489190     -2.46720225284365      1.06455695360584
  C           1.78808184822444      0.45426901780942      0.32721077822813
  H           1.77214979722545      0.82254229296807      1.36144179371344
  H           2.84396517342644      0.34132507106615      0.03078982123266
  H           1.29342930342487      1.12759765119714     -1.67948850465070
  C           0.33264401485564      2.47502645604221     -0.34650442966969
  C          -0.24223701671744      3.18178375180854     -1.44752399517948
  C           0.05347946479202      2.91491449073689      0.98417467138413
  C          -1.05609751928559      4.27450717760479     -1.22717553720746
  H          -0.03036610989859      2.84613256100843     -2.46624705922617
  C          -0.76122280108294      4.00714674817092      1.19116902372990
  H           0.48637762106773      2.39038705278153      1.83792878913458
  C          -1.31267292458518      4.68150840868699      0.08883990870478
  H          -1.49864339414109      4.81512885897740     -2.06555222588736
  H          -0.97917652295737      4.34936686182690      2.20433405746843
  H          -1.95838215874406      5.54653658187707      0.26374532761828
  C           1.14943764460942      1.37721360668405     -0.61929455519074
  C          -0.77233247328050     -4.75465359836491     -0.11857918974472
  C          -1.91551788257079     -5.15777124794347      0.44174390773880
  H          -0.20632489430132     -5.46768773809037     -0.72730634681047
  H          -2.28244610225882     -6.17500979055233      0.28956485550207
  H          -2.52841192543430     -4.51002207221523      1.07479570738114
*

