#
#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           0.21160136544910     -3.16529421872697      0.01441961533708
  C           0.29940031544179     -2.66211079293869      1.31040159958799
  C           0.62361914301069     -1.32679288935268      1.46176756139916
  C           0.85921433651587     -0.50609523841642      0.32009956961788
  C           0.75689784905602     -1.07246672833824     -0.98461896218464
  C           0.43208446152296     -2.40528431887858     -1.13622471953580
  H           0.11121730266534     -3.32222276213837      2.15803998339347
  H           0.69977832770281     -0.89291903885166      2.46216015674004
  H           0.93425926487193     -0.45937862810067     -1.86979845337729
  H           0.34285545668171     -2.87964420496179     -2.11440069273808
  C           1.18794188550562      0.84110319763942      0.53055796565205
  H           1.23296623742286      1.17341482385617      1.57702128792721
  H           2.34833695553714      2.40710269181082     -0.20330007165084
  H           1.51275848493177      1.50357434082074     -1.48582212721239
  C           0.26552666485387      2.90002978194840     -0.36533657695592
  C          -1.01559265853945      2.55137369652968     -0.80792794696977
  C           0.49197753422439      4.16374906190774      0.19191391294449
  C          -2.05381963849571      3.47740639369575     -0.72606805029757
  H          -1.20565439389169      1.56243563979041     -1.23671038612794
  C          -0.54804234087862      5.08423580589192      0.27174794158286
  H           1.49000218482754      4.44068611554546      0.54257353333258
  C          -1.82087559241826      4.74146697605435     -0.18539825334598
  H          -3.04984918208477      3.20834362691528     -1.08396063132853
  H          -0.36353613698101      6.07645501412888      0.68900396457679
  H          -2.63663367816860      5.46475843736343     -0.11993066487647
  C           1.40853951926437      1.89121833561143     -0.46391380984943
  N          -0.14119311248629     -4.60757249607262     -0.15667595698062
  O          -0.31419230767757     -5.23969380528527      0.85292776552147
  O          -0.22164299786382     -5.00793048744797     -1.28923769418179
*

