#
#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           0.86973654126135      1.36142833228663     -1.48741244741880
  O           2.15933915098930      1.11174095016222     -1.16856201281691
  C           0.11921832479988      2.07615254480871     -0.64573229748150
  C           0.25461096413341      0.35451609258232     -2.32359100848242
  H          -0.89575495849928      2.25189015160732     -1.01549012789504
  C           0.76773996944529      3.20338687208225      0.10717746702818
  H           0.86924614184306      0.20851418742661     -3.22434037641372
  H           0.18872692712320     -0.60596819730214     -1.77978197184703
  H          -0.75684800238093      0.67048317769352     -2.61861006598620
  H           1.14278586193872      3.94971678751492     -0.61365589735916
  H           0.03870353687734      3.68690168362658      0.77192989433551
  H           1.62361552778316      2.85289349890724      0.69923768187888
  C           0.54103908538161      0.53691387051055      1.49065632567601
  C          -0.50924377253612      0.82332729497257      0.83131699479098
  O           1.62440596724424      0.39684653318218      2.01233626381961
  Li          2.66964139090943      0.06224322986483      0.27497898757698
  O           2.38047538896001     -1.83836669190300     -0.02617012218562
  O           4.56050590882383      0.44618032600074      0.61332310774665
  C           1.90597858815011     -2.79201659688113      0.90370827420761
  H           0.95856206140479     -3.24158471831584      0.55464345998521
  H           2.64764956367931     -3.59771979646819      1.05458603712894
  H           1.73384086111673     -2.27469078937904      1.85680509004881
  C           2.60443553369966     -2.36526503037781     -1.31955420315807
  H           1.67738041556196     -2.80311998197114     -1.73202894806941
  H           2.92886266963774     -1.53838463846796     -1.96570106333408
  H           3.38601420762800     -3.14662051430027     -1.29623041348326
  C           5.42352437500340     -0.03731833633623     -0.39977035461354
  H           6.48105373620988      0.10114178166920     -0.11126464882250
  H           5.22684784025463     -1.11141358383550     -0.52366070230260
  H           5.24069874657470      0.48161936348927     -1.35793807580423
  C           4.75993895309883      1.81875481574516      0.90537023242221
  H           4.57923813998641      2.44292999129314      0.01279949362489
  H           4.04863165881409      2.09806896310392      1.69509303285252
  H           5.78852556532834      1.99278413792654      1.26964610272930
  C          -1.84320746556840      0.26098278554685      0.62069594012238
  C          -2.93972715490874      1.07384541746106      0.30222827007331
  C          -2.07458058276235     -1.13010102623301      0.70799919113966
  C          -4.21672411851642      0.54249073641864      0.08015883450587
  H          -2.80425822011972      2.15755204276045      0.23556869919270
  C          -3.33499549628405     -1.67076317475313      0.49424902284940
  H          -1.23633502731950     -1.79247193357723      0.94568400885717
  C          -4.42004691082234     -0.83712325790089      0.17515531700957
  H          -3.50125712585450     -2.74920660747799      0.56592289916199
  H          -5.03812028104041      1.21916119921935     -0.16077860276915
  O          -5.61848624747031     -1.45175132593606     -0.02326626876298
  C          -6.74014252256205     -0.65015371054659     -0.34625647495400
  H          -6.58559833087386     -0.10238693433710     -1.29194480936463
  H          -7.59042534072555     -1.33532405257662     -0.46390273261995
  H          -6.96687426667688      0.06975108404610      0.45908267073848
*

