#
#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           1.30552780556766      1.21089406085035     -1.69546017419565
  O           2.55693755577323      0.94739527499239     -1.44708062430324
  C           0.76586282310336      2.34760714853324     -1.41149536716300
  C           0.54387302221081      0.11339103745541     -2.29661533394979
  H          -0.29196378493220      2.45948861718913     -1.65894594205180
  C           1.55461357559918      3.42075668545052     -0.75699674840494
  H           1.04695497851018     -0.18065840149369     -3.22746587398222
  H           0.55483962000130     -0.72608741031234     -1.58898635829880
  H          -0.48729989922496      0.42975797098616     -2.49472156451496
  H           2.43386361636632      3.68186780458517     -1.36884582084417
  H           0.93756724790835      4.31514388903584     -0.60038751640277
  H           1.93138659592340      3.05724590004526      0.21375289356617
  C           0.38233031865004      0.51683963556907      1.34619382271723
  C          -0.79692534594902      0.21572428785426      1.13946765847825
  O           1.56859376998094      0.81392884944670      1.55339951108536
  Li          2.86824289090121      0.19458333729892      0.29864631725218
  O           2.65440534606735     -1.73324328936054      0.13882087059535
  O           4.71477348607096      0.62597237226012      0.75838558381028
  C           1.99063683279259     -2.52620883663429      1.10501697583173
  H           1.00839707785493     -2.86525657472253      0.72899030899974
  H           2.59880495212133     -3.41002681436487      1.37037840114406
  H           1.83979114183621     -1.90750923170924      1.99967697280772
  C           2.95813341227518     -2.42416491447445     -1.05697765407409
  H           2.04327045220163     -2.84138353436662     -1.51617161224838
  H           3.41240589099464     -1.70618803197648     -1.75327622971056
  H           3.66633772168570     -3.25068638806886     -0.86410586224411
  C           5.70116008381563      0.00715637661092     -0.04679673334864
  H           6.70699314169711      0.15277092596421      0.38617172215964
  H           5.48014957491469     -1.06860955708529     -0.07993692799421
  H           5.68990107069803      0.41520777065494     -1.07377712172457
  C           4.92580426959940      2.01574660004428      0.93503551139574
  H           4.91853013818341      2.54478416745528     -0.03444948171592
  H           4.11168189475754      2.39821153593730      1.56599652530163
  H           5.89095176989051      2.20163291883288      1.43952674280531
  C          -2.14255873881587     -0.15098244900768      0.82239005028774
  C          -3.24051647828557      0.47636738536102      1.45381752920185
  C          -2.41378902199307     -1.15209333147238     -0.13847721433604
  C          -4.53712787745607      0.10946300654595      1.12755954196670
  H          -3.08760547430418      1.25492966940633      2.20379169850086
  C          -3.72241678517430     -1.49507351061553     -0.44147715199435
  H          -1.60426162483432     -1.66973899861644     -0.65652556984102
  C          -4.80428692461167     -0.87617432459199      0.17994875423390
  F          -3.97647968236663     -2.44407593569000     -1.35340247677410
  F          -6.06261374194345     -1.21835892233989     -0.12403285030254
  F          -5.57786909562078      0.70503310935241      1.72558975002347
*

