#
#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           1.69739692891193      1.66492041388951     -1.28215346787550
  O           2.89710856965863      1.10059847164831     -1.03003951462288
  C           1.10971674884353      2.37911233629782     -0.31600413281803
  C           0.88649262786019      0.94703392783752     -2.24088962524949
  H           0.15535584626335      2.81556537720516     -0.62759406722426
  C           1.97506550485235      3.23995673812504      0.56228741471523
  H           1.46079389223234      0.81145503130308     -3.16920042736015
  H           0.61477024606429     -0.04892614203900     -1.84409317519579
  H          -0.03188078515425      1.51111483666086     -2.46056206170003
  H           2.44405639187939      4.02246049044237     -0.05759016945120
  H           1.36886963677920      3.72130428226110      1.34178841939072
  H           2.78042115296549      2.65796922381214      1.02984774957156
  C           1.30739550629454      0.46452798167362      1.54257108439493
  C           0.32690700554263      1.05016337491175      0.95568295337968
  O           2.31534302715271      0.04882077138769      2.03361872691389
  Li          3.26553455180843     -0.26311132183963      0.15095731544412
  O           2.51826973026587     -1.98730539351038     -0.31475873512537
  O           5.18318719989597     -0.34702549994956      0.46053001312125
  C           2.08385027398537     -3.01000563186899      0.56172721885674
  H           1.06164058214045     -3.34056990334105      0.30281753796273
  H           2.76199660269491     -3.88128422906420      0.51482783560838
  H           2.08857315937273     -2.60419786357536      1.58204917186060
  C           2.52616756887284     -2.37117098600232     -1.67786269573144
  H           1.50946881552972     -2.64341157588672     -2.01390088441860
  H           2.88339864133710     -1.51356900101334     -2.26396613915518
  H           3.19720879783902     -3.23424134454866     -1.83889756147038
  C           5.90933931834927     -0.84499853513453     -0.64999618859435
  H           6.96104238422673     -1.03819912580166     -0.37315496903347
  H           5.44271992761202     -1.79091525423911     -0.95921299094152
  H           5.88330130424627     -0.13179042918095     -1.49336752899302
  C           5.71248635341746      0.86368468611664      0.97568466969114
  H           5.68353831126506      1.66323517573617      0.21465296973225
  H           5.09633030866119      1.15804651453319      1.83671264015986
  H           6.75454647448430      0.71914798405940      1.31248606786942
  C          -1.02669414773866      0.62134338893345      0.68051279122001
  C          -2.04279790938500      1.55120461147851      0.39112066513776
  C          -1.37192624420659     -0.74702685019140      0.66469436100173
  C          -3.34806622255397      1.14138880687119      0.10202877390500
  H          -1.82291506793348      2.62007837413310      0.40007506671623
  C          -2.66394447350707     -1.17306247861931      0.36063203654172
  H          -0.60997671299990     -1.49669244900736      0.88703817416517
  C          -3.66067829778738     -0.22440806523432      0.07777733035335
  N          -5.01950474846812     -0.66353080575902     -0.24435669913181
  O          -5.14321105448137     -1.70477422037735     -0.85831149203616
  O          -5.94096855545125      0.03859468747590      0.12109446105258
  C          -4.31443369832635      2.17184171458445     -0.20720145443058
  N          -5.02019846383012      3.05151608806290     -0.46163461601557
  C          -2.91586326966651     -2.59650384631122      0.39026878757843
  N          -3.03314905981524     -3.74521506694546      0.45044796023035
*

