#
#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           0.93132890579674      1.61965138007235     -1.78518361788513
  O           2.00907812236671      1.28971275454263     -0.97685505442864
  C          -0.17592426524435      1.94321820204859     -0.90759412833342
  C           0.63137600872901      0.51146378416745     -2.67162042713579
  H          -1.08038595278160      2.00744017547802     -1.53268329755918
  C           0.04505152123982      3.28634856040060     -0.21550162002453
  H           1.48534320561247      0.35425808185392     -3.34921574839272
  H           0.44870445777850     -0.43675203967867     -2.12160887970905
  H          -0.25607469787926      0.74455066002638     -3.28305076199557
  H           0.15233940069814      4.08723874261493     -0.96489815851837
  H          -0.80183966330610      3.53332743613121      0.44422061005896
  H           0.96202665904925      3.24642846383395      0.39082624370545
  C           0.58694374731650      0.23416318035843      0.75210163830676
  C          -0.42679645310879      0.82377679817958      0.12576374590063
  O           1.48330955498751     -0.28718305459088      1.30591993689402
  Li          3.03026888204671     -0.10816536937328     -0.58507992820611
  O           3.12787176624856     -1.93936926940745     -1.12973266930678
  O           4.52771184171886      0.28625877764283      0.54385444085956
  C           2.97845451154209     -2.98334189727176     -0.18324088153761
  H           1.97305663719296     -3.43531266239945     -0.25517221624228
  H           3.74091992623621     -3.76613994205169     -0.34398854783955
  H           3.10713628097452     -2.55385424738503      0.81919638131478
  C           3.01610495297909     -2.37027039291133     -2.47493310164823
  H           2.01384979313858     -2.79021465244656     -2.67306590125418
  H           3.17923777557992     -1.49886181827695     -3.12364833654376
  H           3.77916024274224     -3.13630096142165     -2.70056288318183
  C           5.52328705261439     -0.59875363877352      1.01811104528524
  H           5.28373756323255     -0.95315441623304      2.03722918967565
  H           5.56423354429116     -1.45808449163128      0.33442483517190
  H           6.51090769632888     -0.10379583889148      1.03420860253563
  C           4.38726015244344      1.46607178511929      1.31875846464294
  H           5.32025862499339      2.05726073222722      1.29865634745025
  H           3.56948450595244      2.04904451452854      0.87242327483092
  H           4.13899366643971      1.21892549732810      2.36631850866697
  C          -1.80043200907038      0.42495700977013      0.51402180607110
  C          -2.90034487338836      1.24730607322227      0.21167832343884
  C          -2.04049797199088     -0.78474537217342      1.19774660854730
  C          -4.18159069103123      0.86323231799275      0.58618647079415
  H          -2.79047819729055      2.20308757629666     -0.30210733491845
  C          -3.32857776713319     -1.13640211281475      1.56675410297984
  H          -1.23361828835463     -1.47959157802306      1.44445473466361
  C          -4.42148845200211     -0.32508216581215      1.26730939894825
  F          -3.55451267309028     -2.28577936314643      2.21334475633284
  F          -5.66048053913808     -0.68146687867376      1.62085136485009
  F          -5.22651553546063      1.64776378955176      0.29762132273552
*

