#
#Single point
#
! b3lyp d3bj def2-tzvppd def2/J verytightscf defgrid3
%pal nprocs 6 end
%maxcore 8000
%cpcm epsilon 3.90
refrac 1.491 # Average from doi.org/10.1016/j.optmat.2006.07.010
rsolv 1.3 end

* xyz 0 1
  C           0.00224656680781     -1.26067353652607      0.48922888213102
  C           1.44905746210322     -0.70810247852269      0.09589911011824
  C           1.95458073947662     -0.36856701555306     -1.18151957199589
  C           2.31876411723430     -0.24746550664357      1.13204972297558
  C           3.15838858272345      0.34462556897307     -1.39347379376321
  H           1.39982215862437     -0.65296452605342     -2.07969147962931
  C           3.52391114933976      0.48049269945108      0.93437762644368
  H           2.04296224198619     -0.44155573694012      2.17424363148467
  C           4.03657259154105      0.82884050405001     -0.35622352636968
  H           3.39958777631817      0.53521460659975     -2.43753015596846
  H           4.07907176640662      0.77028910491064      1.83133853269246
  C          -1.06503094954166     -0.21370925283841      0.44842855248165
  C          -1.15260313214091      0.75461570710578     -0.56572331587818
  C          -2.07791399151359     -0.21100633672141      1.42498678714081
  C          -2.19431169054810      1.67609915612505     -0.61101819317175
  H          -0.38515849153682      0.79908885594405     -1.33940303592115
  C          -3.12439469774349      0.70414878219201      1.40213644226158
  H          -2.04334350578894     -0.95106142527519      2.23008785724873
  C          -3.21770318068675      1.67838911636557      0.37247542160774
  H          -2.20755841051131      2.40600160355925     -1.41911422145047
  H          -3.87320227627544      0.66307585212982      2.19199855455094
  C           5.57088933587104      1.51452174834304     -2.11924554004051
  H           4.90741645316155      2.18268856925711     -2.70196554550513
  H           6.60115223137018      1.86635137369330     -2.26167301012945
  H           5.50443648034263      0.50725769745395     -2.56192011213806
  C           6.31195563750783      2.37091390282017      0.05039780175210
  H           7.30038948997083      1.91393445792919     -0.09616636093494
  H           6.28982847622443      3.38712096055869     -0.37038791649733
  H           6.07744225524573      2.41198194688524      1.12324251339943
  C          -4.31591705252107      3.56622184791220     -0.73194656515896
  H          -4.37195988215524      3.08950676132621     -1.72747086563178
  H          -5.21331987958118      4.18350146802525     -0.60158435113588
  H          -3.43724301117316      4.23757261113583     -0.73476335032700
  C          -5.26692336134232      2.57368156121861      1.36702536897999
  H          -5.99854389460569      3.36588602321447      1.16550252544432
  H          -5.80935320499040      1.61103964023988      1.40285560703486
  H          -4.84044132086054      2.75166650848210      2.37152793978523
  N          -4.25015508355574      2.58618283535624      0.33425045492700
  N           5.25785525249264      1.50178265330918     -0.69321661201812
  H           0.08439982081957     -1.66960143775959      1.50357011518893
  C          -0.85537688748162     -2.78603072092700     -0.31652036616213
  C          -2.41122668410983     -3.38811660170952      0.06886003964652
  H          -3.13886536937028     -2.58313838930877     -0.08913200388675
  H          -2.57146583834364     -4.22306082122939     -0.62415510022317
  H          -2.40680730080413     -3.72405745636740      1.11284884065960
  C           0.10426940155224     -3.85072442863250     -0.07411686081012
  N           0.86620558180096     -4.68025793122509      0.20600356960519
  C          -0.88542859181617     -2.40846060692089     -1.71994463177210
  N          -0.94870402059521     -2.02946987071266     -2.81502001964673
*