#
#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          -0.28702359480920     -3.52634089777837      0.05267838441190
  C           1.00836615649152     -3.34885589678688     -0.44904083279311
  C           1.63750714485200     -2.11748338237125     -0.31188529775517
  C           0.98781455188777     -1.05928457793281      0.33192445062908
  C          -0.31069297044092     -1.23632253182222      0.82014810929210
  C          -0.94586365839818     -2.46650420304418      0.68962021614374
  H           1.51928170568654     -4.17918056689695     -0.93987636257584
  H           2.65292576127563     -1.98998899952465     -0.69619800661116
  H          -0.83193816448223     -0.41609344006550      1.32235302216288
  H          -1.95418004766472     -2.61194546593067      1.08150592385993
  C           1.68491572586234      0.28973959719366      0.48462066582064
  H           1.61256503640958      0.65849925056030      1.51583369753757
  H           2.75503500595450      0.16534635101443      0.24846255873548
  H           1.28781908953484      0.94810981778483     -1.55196173506564
  C           0.35587444770898      2.36694301994059     -0.27954197844842
  C          -0.12466641201351      3.09183368947484     -1.41659871329618
  C           0.04284100775822      2.84410451668189      1.03332562453912
  C          -0.87647950348305      4.23581025903251     -1.24783337113802
  H           0.11256279042903      2.72834120834626     -2.42013909042877
  C          -0.71106234759655      3.98609048716212      1.18763680735038
  H           0.40094461957038      2.30643072924578      1.91321040803283
  C          -1.16646354895515      4.67694767273263      0.05082063046312
  H          -1.24368368618012      4.79232988371657     -2.11178418262943
  H          -0.95538400514577      4.35716148591820      2.18449335871262
  H          -1.76308896244573      5.58375318047430      0.18430488466334
  C           1.11661624472453      1.22379759847394     -0.50218734494059
  C          -0.94631567964942     -4.80077342806786     -0.08834004317970
  N          -1.47870572688131     -5.81991228753148     -0.20573557349268
*

