#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 8 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.36859104387540      1.26271647504614     -1.49372228751724
  O           2.61645199912394      0.92162790242053     -1.34163417472458
  C           0.87589506120087      2.34193046088303     -0.98791419144356
  C           0.54837052664905      0.31336365979262     -2.24876205812439
  H          -0.18488011749297      2.52439343591403     -1.17219042125006
  C           1.71520630897860      3.25028071969589     -0.16761643782529
  H           1.02276037714065      0.15302618493208     -3.22623604387995
  H           0.52765585261299     -0.63090205338922     -1.68763361983617
  H          -0.46960281171965      0.70340181978631     -2.36953438192133
  H           2.62301165208448      3.54295454403547     -0.71991608450878
  H           1.15054701859824      4.14682073660808      0.12019005272146
  H           2.04618766255242      2.71685899924480      0.74028444597714
  C           0.75095662551962      0.22255755298283      1.53472548310055
  C          -0.44988854343626      0.06022027622275      1.30482791601877
  O           1.97095928766946      0.37325249254317      1.75543758808512
  Li          3.08393968920499     -0.03741672967419      0.25994337222184
  O           2.81978788345416     -1.93574343272625     -0.11704184299187
  O           5.00233540329833      0.26809486639290      0.49259192113918
  C           2.25704781233197     -2.82897469103246      0.82461196347595
  H           1.23350143560296     -3.11983260553582      0.52656067049796
  H           2.87675895269325     -3.73929491686093      0.92013156370847
  H           2.21681667498655     -2.31010050675285      1.79142722349207
  C           2.94542828590445     -2.47696601395203     -1.41597109322127
  H           1.96439876527311     -2.80706907258196     -1.80390915440644
  H           3.34191625722596     -1.68903920352612     -2.07052106802936
  H           3.63491200084811     -3.34117776361308     -1.41834648669382
  C           5.89826002819195     -0.48506809718228     -0.30221742908317
  H           6.92596834996509     -0.42045435151577      0.09864563201667
  H           5.56910051318132     -1.53284917187270     -0.27647148403148
  H           5.89953223448652     -0.12692236291502     -1.34808495613715
  C           5.34423090936942      1.63976316853058      0.57609565404562
  H           5.35766838381425      2.10694937688808     -0.42458896400166
  H           4.58723464738988      2.13647713361118      1.19863206930380
  H           6.33612031501401      1.76595364818623      1.04658444626398
  C          -1.84123090397575     -0.03489275013047      0.94018214810053
  C          -2.64514967222402      1.11018399582867      0.76464813276813
  C          -2.47801939487187     -1.27396945909288      0.72592375325275
  C          -3.98637908463042      1.03076597048077      0.39443712783843
  H          -2.20348688438046      2.09750616219216      0.93206615390331
  C          -3.81786937938332     -1.36994689236800      0.35576400424047
  H          -1.90222999690669     -2.19509578636564      0.85896761471248
  C          -4.61227600816665     -0.21593869998146      0.16526016456749
  H          -4.24458887931656     -2.36367071024570      0.21203172731146
  H          -4.54774479265572      1.95961506558016      0.28279211964052
  N          -5.94089719078966     -0.30360927120471     -0.22799637538829
  C          -6.76930399125887      0.88327604513619     -0.18299618843210
  C          -6.59506120081077     -1.59545612657663     -0.21374692119224
  H          -7.77488340175616      0.63439651142790     -0.54796401202134
  H          -6.86742002498374      1.30309277152755      0.83819983228922
  H          -6.37033445440117      1.67756787767193     -0.83548815544410
  H          -7.63077069804850     -1.47868413909492     -0.56017559654602
  H          -6.09861095847197     -2.30628152514161     -0.89512338476107
  H          -6.61934556856068     -2.05537352022932      0.79436803271939
*

