#
#Freq
#
! freq wb97x-d3bj def2-svp def2/J tightscf
%pal nprocs 8 end
%maxcore 8000
%scf guess moread
moinp "TS21b_PsMin.gbw" end
%basis newgto O "ma-def2-svp" end end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.78226830134277      2.09952816367026     -0.88099061941008
  O           2.50613526505240      1.42670678238219      0.08853506926069
  C           0.43771657463950      2.20915358811812     -0.35290395261498
  C           1.82878583329477      1.35886511226837     -2.13023335152333
  H          -0.23454423101951      2.45480825667442     -1.18921013613381
  C           0.33782451888349      3.30728106557119      0.70344084578100
  H           2.87618771603441      1.29109758093715     -2.46361835170404
  H           1.42891976117245      0.32814243871622     -2.03205077775529
  H           1.25316379412937      1.89159309966275     -2.90440060605137
  H           0.59565489816720      4.28343254826569      0.26216672623579
  H          -0.68301310511079      3.36612281294133      1.11328069875669
  H           1.03512511207479      3.09639054593447      1.52790438619326
  C           0.85996983160386      0.08003046180213      0.90309063167209
  C          -0.00544926070797      0.85146927784546      0.23121340169561
  O           1.62174347823220     -0.59901375180015      1.49449774170037
  Li          3.35379681337068     -0.16775840911224      0.16203434108570
  O           3.39266754908864     -1.62541839516445     -1.08591348640012
  O           5.00259904299087     -0.20554453191315      1.12056033658608
  C           2.29324868275244     -2.43938438431638     -1.45483365335471
  H           1.90138234913402     -2.14639911336517     -2.44493131912381
  H           2.59106423800842     -3.50260880237586     -1.48634758117715
  H           1.50535822239349     -2.30892377284780     -0.70082072637776
  C           4.46431278476429     -1.67077073182513     -2.01174577645254
  H           4.12933299576909     -1.35203718616805     -3.01477461092977
  H           5.24757805192843     -0.98499886819713     -1.65918326396078
  H           4.88085956447284     -2.69159608158087     -2.07834670936597
  C           5.85223929207056     -1.31674521059510      1.33338744196156
  H           5.96459216286260     -1.52240592781209      2.41301581853328
  H           5.39448583960104     -2.18906889897907      0.84679067766842
  H           6.85080948990724     -1.13721026370984      0.89557070403934
  C           5.45803543966687      0.99639384113719      1.72042567099874
  H           6.44299785076477      1.28682103058760      1.31252928745549
  H           4.71764104718650      1.77423591624894      1.48716028694996
  H           5.54089117020359      0.87806267304132      2.81564643196272
  C          -1.40455578078213      0.40665222216257      0.17182868263284
  C          -2.40884755318848      1.23789213148576     -0.36401488157078
  C          -1.78484366965516     -0.87000437649646      0.64857850706443
  C          -3.72028762792468      0.79982684222152     -0.42904540970028
  H          -2.20133910815981      2.24415117269652     -0.72718137031787
  C          -3.10094165025722     -1.27837206199642      0.59333634665254
  H          -1.05896395029436     -1.57459232127223      1.06146449411341
  C          -4.10282380725148     -0.46000124621517      0.04707244963973
  N          -5.48327168590456     -0.90554451808280     -0.02134818145507
  O          -5.93197746617325     -1.51219470481783      0.93335251728330
  O          -6.11431130146822     -0.64858896989734     -1.02969996967288
  F          -4.64428034573148      1.62105538594653     -0.92140182668063
  F          -3.41677912793487     -2.49593842177702      1.02821006581003
*

