#
#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          -0.07246757099849     -3.36924482259885     -0.05548082050214
  C           1.28473980795071     -3.15707022687350     -0.36482520686960
  C           1.85846322677096     -1.91578453580109     -0.17252175782996
  C           1.10544426443437     -0.85118051402908      0.35163364486036
  C          -0.24665299515518     -1.05903232161237      0.63514490635387
  C          -0.83767623226590     -2.30627795431464      0.44728122688624
  H           1.86361601637400     -3.99879780504082     -0.74900178323999
  H           2.91659519420350     -1.77352701758732     -0.40948142526372
  H          -0.86046054393382     -0.24257183396950      1.02882734454182
  H          -1.89076259693348     -2.44036157370554      0.69487434848662
  C           1.74337861077665      0.51255423136390      0.57211917148515
  H           1.60111923126657      0.86585797527794      1.60230032460865
  H           2.82960980422381      0.42151481124767      0.40483319981353
  H           1.47928084754734      1.20763591414805     -1.46921405621729
  C           0.36194908057530      2.53466847734064     -0.23765525673742
  C          -0.06288841708144      3.27314309391338     -1.38363245728046
  C          -0.07784733753191      2.94662963906642      1.05709181483400
  C          -0.88141899150093      4.37554387132150     -1.23975189117958
  H           0.26991632713580      2.95607281853323     -2.37560414237513
  C          -0.89839699667695      4.04697283752131      1.18769261858229
  H           0.23269023574764      2.39141425732156      1.94413242019733
  C          -1.29516296079974      4.75751042272859      0.04311745992104
  H          -1.20441941954139      4.94496489217966     -2.11294089430520
  H          -1.23831420036493      4.36893423510286      2.17358977461902
  H          -1.94399675901165      5.63034821132053      0.15665449672392
  C           1.21189432480804      1.44245905174646     -0.42990844367835
  O          -0.53581739619278     -4.60038156340918     -0.27033314750043
  C          -1.88249625208629     -4.90642067154795      0.02062899378381
  H          -2.10709103132911     -4.75060131911026      1.08862117418590
  H          -2.57127269304381     -4.30418804766777     -0.59449551152742
  H          -2.01860676736690     -5.96587146286585     -0.22236022537684
*

