#
#Opt slowconv
#
! opt freq wb97x-d3bj def2-svp def2/J tightscf tightopt slowconv
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%geom calc_hess true end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.47218457266077      1.79498275044665     -1.39151275765030
  O           1.94408678685884      1.10725567030422     -0.22419990442426
  C           0.06798282212863      2.14906640050326     -1.05311736551141
  C           1.56565643354660      0.85313726947039     -2.50043347003012
  H          -0.51468030236615      2.09638695700149     -1.98730811360888
  C           0.00063955529466      3.56814596298461     -0.49135741544884
  H           2.61244575282917      0.53880177092687     -2.61806425102238
  H           0.92671087486882     -0.03878036386491     -2.36123167683422
  H           1.25720327429812      1.37999741568815     -3.41526772029198
  H           0.33444452880973      4.30519479245136     -1.23978479565483
  H          -1.02988690703780      3.81564664288642     -0.19183654466159
  H           0.64389070673073      3.65513897107018      0.39905114480860
  C           0.84680592625660      0.54718208827565      0.45410759779729
  C          -0.32835147001117      1.07269596475052     -0.06163934509913
  O           1.16836710523675     -0.28736163721185      1.32853335888692
  Li          2.82397337415718     -0.72629549176091      0.41277774763083
  O           2.40054706079218     -2.07508852668051     -0.85963949236265
  O           4.64951821518048     -0.57474755784069      0.87981218490814
  C           1.14488153563377     -2.73810244891696     -0.87645059732167
  H           0.60100124993669     -2.51490713955488     -1.81113205109416
  H           1.28360852905558     -3.83076463136542     -0.79287608908436
  H           0.56273839951369     -2.37560613135740     -0.01989859750467
  C           3.24058453641838     -2.42240474858207     -1.94626875271411
  H           2.73221365999011     -2.23441484374716     -2.90824197685711
  H           4.14560658258510     -1.80161850469834     -1.89207430532174
  H           3.52830215334179     -3.48764719130846     -1.89361996390871
  C           5.61910987333288     -1.59735908158562      0.71491685104474
  H           6.23584425707228     -1.69475422940209      1.62529771524008
  H           5.08731184538034     -2.54297888782035      0.53903206038823
  H           6.27678377452304     -1.37937001452531     -0.14522014463558
  C           5.20785012425798      0.70210222684929      1.15493046634369
  H           5.82678821997398      1.04697476581473      0.30783544703422
  H           4.37776412272275      1.40556329247326      1.30767909136495
  H           5.82687731421577      0.66432144696780      2.06797916935020
  C          -1.65993445280380      0.68243041773658      0.29160711316969
  C          -2.78813422201815      1.31296413428202     -0.30433448595857
  C          -1.91698260300243     -0.36027990290554      1.22905591249278
  C          -4.08184211138039      0.93664927443560      0.01345048286305
  H          -2.63800949971306      2.11507286581125     -1.03030144442018
  C          -3.20772115929141     -0.73870790610512      1.54950570027052
  H          -1.07112303005028     -0.86967767098789      1.69368047220301
  C          -4.29342475399648     -0.08899548861538      0.94365708920237
  H          -3.38749356812843     -1.53970656735995      2.26855412823396
  H          -4.93468829397571      1.43263071841643     -0.45289107330657
  N          -5.64497244511784     -0.48255973621296      1.28084667239955
  O          -5.80682101847225     -1.37254681205549      2.10447360432305
  O          -6.57602139368791      0.08885893021376      0.72978402571242
*

