#
#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           1.59259318123322     -2.11793012418766      2.65798709411741
  H           1.78444353918491     -1.69484362903005      3.65688765481832
  H           0.50375335881106     -2.20989886334896      2.53302122067772
  C           1.12732333525714      0.20120297594275      1.66380009722170
  C           1.44437898129213      1.67357612305656      0.93677880769764
  C           1.51604513633124      1.93836569144222     -0.45550944641243
  C           1.28225996502785      2.89847932127867      1.65656192239409
  C           1.45629358381586      3.23206409747410     -1.03841916742233
  H           1.58978630030601      1.10310642048311     -1.15968601038934
  C           1.21212019522507      4.20961773514896      1.08216203235609
  H           1.18575073608466      2.86001657735316      2.74756585792751
  C           1.31114688218294      4.48235995258939     -0.32230046164841
  H           1.50485590420493      3.24120033899432     -2.12665200658108
  H           1.08864526828034      5.04053980353869      1.78376128725555
  O           2.03827281122521     -1.02771245914839      1.67089236614772
  C          -0.21431171420476     -0.22053008730218      1.09364263108607
  C          -0.28880859387242     -1.11458676723687      0.02036767890447
  C          -1.41162920261344      0.31355398569053      1.59713997099816
  C          -1.51650812481283     -1.47094777005579     -0.54904927886963
  H           0.63298927986417     -1.55364809105327     -0.36622687440288
  C          -2.64104449467314     -0.03070617155534      1.04364979606341
  H          -1.37764768598291      1.01656628981960      2.43442081075158
  C          -2.70500954698432     -0.92575333546094     -0.03918361878705
  H          -1.53306047721532     -2.17327885813262     -1.38253037965059
  H          -3.57381638904571      0.37999058915289      1.43675816499168
  C           1.85740156825108      5.62245702141528     -2.40838759084048
  H           1.08329957594290      5.25938834596643     -3.11458434069232
  H           2.19681199355956      6.60224339393535     -2.77398209665919
  H           2.71698845999670      4.93753244663176     -2.47311031502678
  C           0.89181293213288      7.28373449862027     -0.88558753428181
  H           1.77903583526012      7.91204045839837     -1.03089570238196
  H           0.13643297025929      7.46881139663195     -1.66180074146705
  H           0.46253266689983      7.44318635963774      0.11243133136245
  C          -4.07136472662392     -2.09716434499613     -1.60749155952753
  H          -3.68183116875097     -3.10066442533997     -1.36040471130170
  H          -5.14453218407549     -2.17281323916324     -1.82784948143569
  H          -3.54404201057694     -1.72242894148282     -2.50258829576740
  N           1.37695146675662      5.75644583212297     -1.03530121763304
  H           0.99838905390825      0.48656050546853      2.72027136086097
  C           2.08684686064507     -3.68982711120537      2.80356769361569
  C           1.35909656172852     -4.79910924128058      2.28051979698003
  C           3.05010286343055     -4.12989514025164      3.75642586672689
  C           1.55025569059101     -6.15925617151166      2.68086877803108
  H           0.57016679402382     -4.61640721839270      1.54275005675433
  C           3.23860279000499     -5.49199385486172      4.15489115867788
  H           3.68124009972796     -3.38815790984242      4.25776764284511
  C           2.49173120243687     -6.60006827031158      3.65880505499383
  H           0.89925621083730     -6.89605427068618      2.19732166073321
  H           4.01026974641621     -5.66691077631656      4.91268918056774
  C           2.67617391691836     -8.18901807004091      4.17019986879580
  H           1.82807534936164     -8.45048773535066      4.81903580755045
  H           2.68736402069233     -8.84579635316984      3.28986811435236
  H           3.61872167173730     -8.27160314266111      4.72661670734990
  O          -3.94531373256089     -1.20557048300433     -0.51674239039731
*