#
#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           1.63909627810091      1.05049439501075     -1.54963974469373
  O           2.87484285459835      0.69213207550770     -1.34979110031766
  C           1.18952538407027      2.21119350693285     -1.21097409470088
  C           0.78402777618863      0.03272946885142     -2.16547392232252
  H           0.13482378856187      2.40310178241287     -1.41997688642976
  C           2.06929334261133      3.20350686024330     -0.54431834639161
  H           1.24907433804517     -0.27494678396096     -3.11162042817547
  H           0.73613474855073     -0.82500011070363     -1.48109490903773
  H          -0.22041881454390      0.43643566799536     -2.34124761753187
  H           2.98212908748310      3.37055661301022     -1.13899956909383
  H           1.54100120159302      4.15483554853289     -0.39915039995985
  H           2.39155796065656      2.81125879741006      0.43537862653691
  C           1.01285649020223      0.39309150202438      1.55327411405482
  C          -0.19646527208330      0.23753000559834      1.34195729420027
  O           2.22011708229690      0.53771017833565      1.75452551373840
  Li          3.34681219487800     -0.11204067533544      0.32412225239199
  O           2.98314293370424     -2.01671440933465      0.19717290711807
  O           5.26119694010376      0.17364672948464      0.53075089289362
  C           2.39235082919244     -2.77676916223026      1.23450190382261
  H           1.35936402602909     -3.06626914017659      0.96943040530363
  H           2.98174485493581     -3.68959511927292      1.43559286039330
  H           2.37151961107390     -2.15138000942944      2.13681264293436
  C           3.10120197065938     -2.71441430774736     -1.02710799843161
  H           2.11267912814736     -3.05682589264703     -1.38373970525202
  H           3.52984156901752     -2.02454720541707     -1.76662944262415
  H           3.76174756794780     -3.59358291126624     -0.91638760413835
  C           6.14128593343329     -0.70376677080274     -0.14738792523618
  H           7.16650439074367     -0.61639249077831      0.25486907822234
  H           5.78060118756235     -1.72927642913687      0.01144503421060
  H           6.16186356865280     -0.48557960954849     -1.23076411536172
  C           5.64383407831368      1.53474373357822      0.43724865261907
  H           5.67710354582829      1.86548238627330     -0.61584414483036
  H           4.89835555342333      2.13056712056807      0.98194065181393
  H           6.63596145811796      1.69202870026196      0.89713630982450
  C          -1.55295623895811      0.11867366725899      0.95131114775301
  C          -2.43257205281429      1.22827334206985      1.01723615041381
  C          -2.06577963979049     -1.10921096942737      0.46230544556805
  C          -3.74784179473012      1.10226544297591      0.61779541602803
  H          -2.08418309527924      2.19903532101450      1.37383893997159
  C          -3.38038279114575     -1.20478631756308      0.05344356401476
  H          -1.43517435777486     -1.99805500488325      0.40644384565963
  C          -4.25834890704412     -0.10964254952637      0.12243497557255
  N          -5.63866814973528     -0.22484929886596     -0.30394109623806
  O          -5.87641056266602     -0.89260017412676     -1.29479709004969
  O          -6.48889283698245      0.35202045261717      0.35007336903279
  F          -3.83537336095701     -2.38008444318589     -0.37935456309956
  F          -4.53886435022000      2.17338656739827      0.66250968982403
*

