#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 21 14 25 C }
{ A 14 25 10 108.5 C }
end end

* xyz 1 1
  C          -0.00841903710827     -3.09773046506939      0.04285133983195
  C           0.96237980404989     -2.53241697090427      0.94914866251181
  C           1.35570759532233     -1.23969596754679      0.81931208742579
  C           0.83660351314138     -0.37720781232621     -0.21698476935004
  C          -0.13792515185120     -0.95488848170175     -1.11350544017525
  C          -0.54307073118914     -2.24454531398551     -0.99460738340479
  H           1.38758139634459     -3.13989379919540      1.74593732437999
  H           2.09110879807167     -0.83133130525541      1.51769989909638
  H          -0.56490753954527     -0.34260036118009     -1.90992495183705
  H          -1.27972249453597     -2.63400521554454     -1.69507350198314
  C           1.27793178224662      0.91544454421441     -0.30984329518706
  H           2.01385170580630      1.24264846581665      0.43587489726545
  H           1.75624607820026      2.36963930482781     -1.75533545319370
  H           0.19411046781940      1.58668513156419     -2.05553649956097
  C           0.17673496681248      3.08753836439581     -0.48228599574660
  C          -1.06817948253696      2.87426105464752      0.11920344413021
  C           0.79775210893007      4.33263514213105     -0.34631666143676
  C          -1.68899775533334      3.89800157507112      0.83161713746642
  H          -1.56508262303868      1.90327307754913      0.02473495043917
  C           0.17709134957245      5.35583495451788      0.36709048197657
  H           1.77006095746146      4.51075734203421     -0.81463510371783
  C          -1.06715045844186      5.14036624776212      0.95614888137626
  H          -2.66546612754437      3.72696250142746      1.29057592485310
  H           0.66642345440005      6.32823450887783      0.45751690864985
  H          -1.55670043712700      5.94375248811088      1.51119525066971
  C           0.85378445888808      1.97017977697737     -1.26522914015336
  N          -0.39965601792458     -4.36206777192866      0.15773911533061
  C           0.14528663421860     -5.22497453890343      1.20606949679058
  C          -1.38103229598186     -4.93293136229217     -0.76505076738382
  H          -0.31810110964815     -6.21308144388991      1.13067503158583
  H           1.23261475807598     -5.34526678797286      1.09198850423936
  H          -0.07357097794256     -4.81934717835189      2.20441092348429
  H          -1.55984610993376     -5.97772913281805     -0.49442021934697
  H          -2.33840456118124     -4.39513924020780     -0.70533310138954
  H          -1.01162924849741     -4.90555031085129     -1.80048465763644
*

