#
#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           1.06263881322923      1.71418085825716     -1.60673656297391
  O           1.62259086538409      1.21965942817741     -0.38750285445622
  C          -0.38051922447479      1.89048539854519     -1.29218859705964
  C           1.29568570876366      0.69261046734988     -2.62007457252682
  H          -0.94291652394182      1.65080580831720     -2.21066363626758
  C          -0.66540077481728      3.33868142127700     -0.89549534836349
  H           2.37805215291329      0.52812607737781     -2.72319058377043
  H           0.80119582792502     -0.26791870118510     -2.38156126258966
  H           0.90930763753635      1.07004739486492     -3.57843501716051
  H          -0.44258167910698      4.02933556530266     -1.72559296163523
  H          -1.72342287670958      3.46132709404468     -0.61430750087120
  H          -0.04807430536462      3.62166416100805     -0.02750816604816
  C           0.59536180161883      0.56400308355955      0.35316862570862
  C          -0.62340937316654      0.88446859995385     -0.18411907063755
  O           1.05099924425084     -0.15398720767993      1.28554131463024
  Li          2.75964683783748     -0.32377109430266      0.38812352588285
  O           2.78575045958803     -1.85688500044768     -0.74366875970323
  O           4.53953184993934      0.18922738101210      0.80213912318081
  C           1.68249403593742     -2.74599076869185     -0.81252565014122
  H           1.21210240100645     -2.70784845142321     -1.81095460235355
  H           2.00535695699023     -3.78219376710072     -0.60706027746405
  H           0.95465248384430     -2.42992328066858     -0.05323800189465
  C           3.77780578609944     -2.09865921962453     -1.72425626308163
  H           3.34548028345124     -2.04961445834341     -2.73937225484740
  H           4.55023033358226     -1.32344964249353     -1.62394927434999
  H           4.23897561688811     -3.09181683768521     -1.57839740815044
  C           5.55707322711965     -0.72666420949759      1.16940315656087
  H           5.77649243548241     -0.65524265130742      2.24937792999871
  H           5.19876610098350     -1.74033824173185      0.94175329180721
  H           6.48124916806008     -0.53113478535080      0.59729030290128
  C           4.86689541572634      1.54556653502832      1.06266074692161
  H           5.77862356202284      1.83670667154903      0.51188807102074
  H           4.02388136159917      2.16207402861582      0.72157576666835
  H           5.02712631425394      1.70772409856783      2.14337514036973
  C          -1.92910402010408      0.40016972278420      0.25091646052522
  C          -3.10915665194353      0.75535435542209     -0.42717410767054
  C          -2.07447802820690     -0.46035139898130      1.36739776968759
  C          -4.36897570961792      0.28730772369405     -0.03080152933876
  H          -3.05720375208776      1.41768507791735     -1.29580940601075
  C          -3.31901294038505     -0.93024803371445      1.76661794963684
  H          -1.18145593943374     -0.75761549682033      1.92191663142274
  C          -4.48188037098358     -0.56238364789547      1.07209536315737
  H          -3.41103295589371     -1.59409136108571      2.63130736085771
  H          -5.24936223710766      0.59755664642823     -0.59662999962847
  O          -5.66168023861993     -1.07030271971355      1.53950246811179
  C          -6.84838523537850     -0.74777131955912      0.84375958878146
  H          -6.81266809615333     -1.09978306444836     -0.20209386538542
  H          -7.66877647469912     -1.25966305173613      1.36509890551638
  H          -7.04196444546164      0.33905811184920      0.85295336916688
*

