#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%scf guess moread
moinp "TS0b.gbw" end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           0.14316319787192      1.17047685517428     -1.59548763556770
  O           1.43411758804905      1.03170859587895     -1.22059938385586
  C          -0.68160948954779      1.88824197057857     -0.82949048771700
  C          -0.37464334557018      0.07096612591191     -2.37962838079588
  H          -1.69303979205012      1.96562451577840     -1.23982743505871
  C          -0.13760092068265      3.10994016069905     -0.14432702292289
  H           0.27914710388918     -0.09118002062311     -3.24953380456567
  H          -0.39582745379895     -0.85420433856689     -1.77463431657454
  H          -1.39381366855520      0.29715480609986     -2.72605866886315
  H           0.19785778759570      3.83103136692141     -0.90906513562031
  H          -0.91678499799511      3.58144083366769      0.47016357923409
  H           0.72788606132135      2.86746787104683      0.48669834769367
  C          -0.20934285016910      0.54213580138310      1.42707657617392
  C          -1.25654977744617      0.69831355809348      0.71805722464495
  O           0.85823550413914      0.52847893943501      1.99321316526876
  Li          1.97493035834780      0.12910433322175      0.30723633556825
  O           1.79045244703957     -1.80022208373290      0.16469958487837
  O           3.83551246271751      0.63795833882293      0.64612336531481
  C           1.47266178010739     -2.70424114330623      1.20447615768981
  H           0.59851041451563     -3.32313046072008      0.93226386990052
  H           2.32713480278766     -3.37117890612829      1.42149150032132
  H           1.23606709803003     -2.11510116159817      2.10038063685753
  C           2.06404122588242     -2.42625740931291     -1.07376700091200
  H           1.19170476900208     -3.00973223707163     -1.41996072533545
  H           2.28235069161339     -1.63627457350643     -1.80507916441456
  H           2.93302497476460     -3.10425279691838     -0.98942815996606
  C           4.73382981762929      0.10321881152991     -0.30941996050134
  H           5.77945548810562      0.32337533745803     -0.02869836425372
  H           4.59304725665271     -0.98643002140965     -0.32943600936094
  H           4.53574915487284      0.51642238008365     -1.31481781848813
  C           3.96506921396381      2.04067513613782      0.80572036514900
  H           3.76157067803346      2.56659624620373     -0.14347077946123
  H           3.23439522366185      2.35928444075800      1.56220236835578
  H           4.98068788391826      2.29927180824106      1.15564706554691
  C          -2.51642913701484     -0.01478469842792      0.51529942048074
  C          -3.66678965790018      0.65355792285122      0.05657884559667
  C          -2.61203708149577     -1.40198727276983      0.75574672670619
  C          -4.86389683127358     -0.03573536271667     -0.15298965371275
  H          -3.62555294659234      1.73161637395767     -0.12500172154405
  C          -3.80852784885105     -2.08674538175002      0.55086499260956
  H          -1.72430910443452     -1.93964232227703      1.10378796313914
  C          -4.94275068573012     -1.40810915999034      0.09175326373601
  H          -5.74487498594411      0.50891074282081     -0.50684904937952
  H          -3.85586350812983     -3.16251398829375      0.74720125875181
  H          -5.88080590133065     -1.94658393363485     -0.07229193474632
*

