#
#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           1.05740616644843      1.89762904404656     -1.18679118184762
  O           1.90729749492134      1.41027718369739     -0.20482047463609
  C          -0.22746313083453      2.12641197698853     -0.55339792774585
  C           0.97466134331534      0.94446746534690     -2.27843892669221
  H          -0.97265758479481      2.27483173669889     -1.35058909739553
  C          -0.19181789553205      3.37149774041952      0.32984978134078
  H           1.97525014888494      0.82578377384596     -2.72340563146272
  H           0.62223220299530     -0.05564307109521     -1.94862140017134
  H           0.29189638233741      1.32067287618088     -3.05797540096748
  H           0.05878334936931      4.25883387204660     -0.27389158958812
  H          -1.16720779828507      3.53850894231216      0.81382180303380
  H           0.57230786666438      3.25105411096470      1.11224619796082
  C           0.20593104819691      0.26363172502723      1.03743422810874
  C          -0.66746259939405      0.88520856019291      0.25256156942907
  O           0.98288254400143     -0.28930885122770      1.73563914099945
  Li          2.57256669857547     -0.21196475100189      0.21071830210119
  O           2.34808624765133     -1.94429168697493     -0.62117297839831
  O           4.37522824708651     -0.18934512606244      0.83926836764972
  C           1.18629864261667     -2.75194434905570     -0.54302163632012
  H           0.44407798341815     -2.45410727156100     -1.30566750512816
  H           1.44416722395397     -3.81601310180152     -0.68695016724017
  H           0.75501907244851     -2.62229092218198      0.45808793203712
  C           3.08998929826191     -2.13426891494497     -1.81324171492890
  H           2.46584776470264     -1.94225926618410     -2.70377914725967
  H           3.93274650043933     -1.42807817305171     -1.80448472906376
  H           3.48436594072426     -3.16475680833996     -1.86539474849886
  C           5.21860898418251     -1.29647510929378      1.08975705679398
  H           5.59434283328860     -1.27677654508369      2.12859669873552
  H           4.62745191842986     -2.20981264536571      0.93660296127169
  H           6.07939278025063     -1.29937407106489      0.39657657111400
  C           5.00188635801378      1.07118984239127      1.01027407542356
  H           5.87138058045995      1.16904070224749      0.33529611225722
  H           4.25434791430534      1.83712380164036      0.76022011504502
  H           5.33937548740896      1.20078064944629      2.05425390126972
  C          -2.06774084754332      0.39946751240834      0.23618079218721
  C          -3.12324429465389      1.23045487238929     -0.18278263078990
  C          -2.38995404175995     -0.91357893586062      0.63860930735767
  C          -4.43900047566559      0.77323491464929     -0.19535050119484
  H          -2.92406875735742      2.25821780080374     -0.49350808425381
  C          -3.70162509068141     -1.37148180867132      0.63590487376656
  H          -1.59377043323159     -1.59829956274235      0.94686934693650
  C          -4.74893828041736     -0.53255584688363      0.21548090048745
  H          -3.92214358293343     -2.39440394659233      0.95236523238136
  H          -5.24105361586348      1.44011006767438     -0.52278842415640
  C          -6.11252428080999     -1.00558882876035      0.20371777916322
  C          -7.25837238311722     -1.40172778657411      0.19401092260419
  H          -8.27836546047804     -1.75429204104278      0.18563939828431
*

