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

* xyz 0 1
  N           0.39046084282542      1.64928142826755     -1.40150914680278
  O           0.97333912812808      1.22604402924731     -0.16464937543027
  C          -1.03989408556144      1.85446581918140     -1.05002899150222
  C           0.58198047405147      0.55700807055852     -2.34796392239310
  H          -1.63573535013263      1.62315384295119     -1.94681284223708
  C          -1.27014893656620      3.31073396300359     -0.64765711013157
  H           1.66224960999147      0.38187509794167     -2.48076588205712
  H           0.09536845690412     -0.38217230720233     -2.02332895437330
  H           0.16095364409383      0.86557126144868     -3.31655159594472
  H          -1.05490266895073      3.99395105871589     -1.48591024442672
  H          -2.31324341752051      3.46495348897766     -0.32810936362637
  H          -0.61415808479975      3.57504823583921      0.19769840172475
  C          -0.03074467357219      0.57494354058688      0.60782324588679
  C          -1.26288276868748      0.84782415931378      0.06305714975086
  O           0.44430195565953     -0.09149593779166      1.56245653672706
  Li          2.15030568109610     -0.30670287324053      0.65309501860259
  O           2.13570719451269     -2.12760472804027      0.06100360636501
  O           3.90415557748851      0.46730653158769      0.66953412199953
  C           1.47861713212210     -3.06401717123808      0.90219607286540
  H           0.48330257231811     -3.31880676403697      0.49777212521830
  H           2.08109006414466     -3.98475246368434      0.99713704741783
  H           1.35505342333944     -2.60117340272591      1.88972607470744
  C           2.37094822793682     -2.61308419879276     -1.24823487107639
  H           1.42237198533201     -2.90001201467142     -1.73603895969864
  H           2.84696833624660     -1.81130771295117     -1.82925542425774
  H           3.04259297556909     -3.48972994998210     -1.22397768887867
  C           4.89939370548629     -0.03864487416033     -0.20521704992585
  H           5.90732655714881      0.22072045394547      0.16334226910635
  H           4.79968284625260     -1.13242606919620     -0.23219418952856
  H           4.77244429164640      0.37008102175813     -1.22396966377661
  C           3.98193489365247      1.87344610916902      0.85481928229068
  H           3.83716170373938      2.40454112072575     -0.10196339808910
  H           3.18612523754152      2.16529205804919      1.55305507910084
  H           4.96171301890673      2.14982271961821      1.28202223387509
  C          -2.51275087076905      0.16252500130638      0.34908380028977
  C          -3.73009222190620      0.59714845415489     -0.22232879483482
  C          -2.55287469653237     -1.01067881303205      1.14177286866774
  C          -4.91618110547184     -0.11404925597958     -0.03203501027075
  H          -3.74584856782981      1.50464171033965     -0.83267957716156
  C          -3.73907277493621     -1.71903541534589      1.32071982076958
  H          -1.62616472392493     -1.36892599928378      1.59710169105288
  C          -4.93283597678540     -1.28211703364338      0.73417582858052
  H          -5.83994394133588      0.25023511962180     -0.49372168246185
  H          -3.73156329398848     -2.63229074324995      1.92526619747818
  H          -5.86132286193367     -1.84313876059350      0.87551162431909
*

