#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 20 13 24 C }
{ A 13 24 9 108.5 C }
end end

* xyz 1 1
  C           0.12395177406457     -3.58591644165474      0.44032849911250
  C           1.21163277708538     -2.99465631184294      1.11389211033879
  C           1.55575539262443     -1.70422663505972      0.81219080130685
  C           0.83499394335213     -0.94677474264856     -0.17329973168555
  C          -0.27607055016503     -1.57044239014137     -0.84903184388635
  C          -0.62079867937860     -2.85462055717896     -0.55197869171043
  H           1.74690636235407     -3.58615007568436      1.85796759539055
  H           2.39597089376234     -1.23098131664490      1.32639127406129
  H          -0.84161397262802     -1.01614826738286     -1.60101780913043
  C           1.24430600392720      0.34389503701795     -0.42840531480183
  H           2.09988686078621      0.70975917061938      0.15366341971875
  H           1.44808686065203      1.71032517680053     -2.00786824991253
  H          -0.13420624909069      0.91129255145566     -1.98678785590693
  C           0.10927749106014      2.49872557587435     -0.51731994776645
  C          -1.04442833474000      2.33426512595224      0.25635582775769
  C           0.77300154182842      3.72944894638676     -0.51127712606428
  C          -1.54001781884857      3.39698968648466      1.00889175972181
  H          -1.57028063415672      1.37408595338962      0.26485368556520
  C           0.27740024698786      4.79014691540862      0.24305016518641
  H           1.67554293194415      3.86747717571071     -1.11339862910968
  C          -0.87993732710247      4.62564934010710      1.00199208044053
  H          -2.44785924659055      3.26638728565061      1.60199860207778
  H           0.79524790383805      5.75172381015971      0.23231955456657
  H          -1.27077110580810      5.45851653166539      1.59074806132136
  C           0.64875931519513      1.33877856150340     -1.34589777586545
  O          -0.21964528157835     -4.81019818708719      0.71219711718744
  H          -0.98294103308619     -5.07529827039574      0.16789520379759
  O          -1.61735425719324     -3.58368703324462     -1.08198323085860
  H          -2.12219282909557     -3.11338267522071     -1.75538528085260
*

