#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.57438068029489      1.76415652684338     -1.49030595129393
  O           2.00590114491800      1.04793234238889     -0.33163649953226
  C           0.15254169040922      2.08846747432796     -1.19795249791886
  C           1.72367670521164      0.85908719274996     -2.62302293003915
  H          -0.39096711905302      2.05537337111502     -2.15760524650802
  C           0.03987412988095      3.49389898967624     -0.60739567915318
  H           2.78156059125197      0.57475251910943     -2.71952221276039
  H           1.10763294608154     -0.05470374850665     -2.52515023252662
  H           1.42609501009204      1.40046567480635     -3.53325876596490
  H           0.38522787592764      4.25647654870293     -1.32508244710610
  H          -1.00435047021743      3.71702488672673     -0.33705273848781
  H           0.65094121215693      3.56930166504321      0.30664695970206
  C           0.86574617114160      0.43421726924929      0.27417412136588
  C          -0.27237689638718      0.98244744437585     -0.25155304747126
  O           1.18325137365048     -0.45742290422536      1.11086775956064
  Li          2.91779010365116     -0.69071503409548      0.27697564450238
  O           2.86157642121883     -2.05965239048340     -1.04667547467530
  O           4.70717640457297     -0.42215376490816      0.85333288659962
  C           1.68539375625287     -2.81973390647302     -1.27202078770629
  H           1.27406472554567     -2.61345205892211     -2.27596360744766
  H           1.89873015300472     -3.90024667797790     -1.18635480803408
  H           0.95135642259395     -2.52765733952445     -0.50902541742619
  C           3.87667205242006     -2.27682312518784     -2.00875171149967
  H           3.50296764230681     -2.06643681068121     -3.02659066676764
  H           4.70937615605765     -1.59614486660789     -1.78342891791759
  H           4.23898214897101     -3.31968022304047     -1.96823665707487
  C           5.63819485084627     -1.46417263704827      1.08893756724866
  H           5.88229761969888     -1.53402711306269      2.16370985644624
  H           5.18014825095987     -2.40811738683444      0.76180069297077
  H           6.56775954646610     -1.29363790730704      0.51734993096746
  C           5.17060457572034      0.86131046316784      1.24251538354573
  H           6.08816320119941      1.12667889407385      0.68823132239504
  H           4.37991492160653      1.58613953811341      1.00484052889132
  H           5.38048348941787      0.88800792683377      2.32644503335210
  C          -1.65314591220470      0.62720047994476      0.06975038098324
  C          -2.74496806299369      1.24417534995783     -0.57114071661394
  C          -1.97668887964234     -0.36179235233371      1.02311422721466
  C          -4.06875701001091      0.90712299924897     -0.28375742954365
  H          -2.56486316616352      2.01323931894479     -1.32826544265575
  C          -3.29423280814964     -0.70717006061026      1.31647654909394
  H          -1.16404934313028     -0.87546489065875      1.54285903762827
  C          -4.38558549567512     -0.07193779609504      0.68172644997060
  H          -3.46777167835580     -1.48487574062364      2.06208701445634
  H          -4.86118401844384      1.42670079983714     -0.82486422597642
  N          -5.70589274399416     -0.39259838934346      0.99791214230221
  C          -6.76140616884666      0.07921343724824      0.12665702701038
  C          -5.96360027345170     -1.58983060347672      1.77031467337167
  H          -7.73151155026361     -0.24803695348391      0.52557067468093
  H          -6.78153481220947      1.18033992266461      0.08063287230632
  H          -6.67022459601276     -0.29987293373492     -0.91193490333295
  H          -7.04494245806829     -1.68215051656613      1.94133123907899
  H          -5.61383817152171     -2.51501737230042      1.26812821498261
  H          -5.47920436778265     -1.54167783347333      2.75908105381874
*

