#
#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           0.85513168040391      1.35477351078240     -1.47430145762742
  O           2.08129111178229      0.88722701071088     -1.15294621921852
  C           0.21801336346893      2.15015738876749     -0.61130410919618
  C           0.09710839061430      0.49471038533718     -2.35622863088961
  H          -0.75108582759067      2.49762207496897     -0.98206902183811
  C           1.02610801718677      3.13970117881343      0.18029817662244
  H           0.69158643287570      0.28943159835794     -3.25897665969443
  H          -0.12897144033441     -0.46462622385581     -1.85522435886227
  H          -0.84648130236983      0.98168988081753     -2.64331721777477
  H           1.50529069016171      3.84945593868509     -0.51526338469627
  H           0.37641350068844      3.69981842412812      0.86672022198319
  H           1.82258307771986      2.64611386254088      0.75288201739860
  C           0.40548766792957      0.49748189807801      1.47613447388472
  C          -0.58629400046003      0.95272391223707      0.81492832857581
  O           1.44329930795280      0.19421786428365      2.01084273480614
  Li          2.43029927781375     -0.26873307025101      0.25387058290521
  O           1.81227500144960     -2.08174080955323     -0.06730244907169
  O           4.35644513782284     -0.21512902171193      0.58454629646546
  C           1.33480925251294     -3.00693990360974      0.88951274158775
  H           0.34204512883897     -3.39516684821486      0.59803793692090
  H           2.03228786098624     -3.85780495515348      0.99670115634112
  H           1.25275058459751     -2.48311766326840      1.85112011395728
  C           1.91985697073548     -2.61357102201443     -1.37380449636294
  H           0.93595472486943     -2.95956657403112     -1.73905795969486
  H           2.28636895438746     -1.81218137220269     -2.02946145727445
  H           2.62577442612725     -3.46389768591114     -1.39644743381287
  C           5.10982963082798     -0.80050138478072     -0.46243365910549
  H           6.18041093515286     -0.84793151581149     -0.19402822498311
  H           4.73563272636692     -1.82260656621991     -0.61413043206346
  H           4.99767926569302     -0.22693109791434     -1.40006169288330
  C           4.78938631148010      1.09335042103941      0.91686461744142
  H           4.70877313458141      1.76910790551722      0.04746295686773
  H           4.14377371390463      1.46242984735219      1.72599928074363
  H           5.83604825214037      1.07788832226726      1.27047381429484
  C          -1.96327548562814      0.53411581551680      0.58058374680425
  C          -2.95651219636519      1.46176106559301      0.21235190893992
  C          -2.34191395227794     -0.82122342768162      0.69740835532761
  C          -4.26782284874025      1.05845695617722     -0.02851965985489
  H          -2.69925883923530      2.52113209401189      0.12783263243483
  C          -3.64939760259704     -1.22825805446648      0.46266693730613
  H          -1.58418258426056     -1.56071530346510      0.97320863098932
  C          -4.63280009854861     -0.29207479551910      0.09257487455754
  H          -3.91936227226159     -2.28327445418390      0.56076153955958
  H          -5.02324271410049      1.79755226194458     -0.30882866062974
  C          -5.99113843169672     -0.71318462922450     -0.15474249170660
  C          -7.13206035328867     -1.06896419071098     -0.35973406354452
  H          -8.14766200131758     -1.38539501817222     -0.54176102592990
*

