#
#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           1.72828862319930      1.89791485830806     -1.12830454889181
  O           2.13584603960273      1.17361506860297      0.03572848857372
  C           0.33213041960464      2.30386521457856     -0.81325691406325
  C           1.80376620818039      0.96423312700993     -2.24455084870382
  H          -0.23068171264688      2.31097110569292     -1.76132270989215
  C           0.32098880979166      3.70932711860803     -0.21199399860285
  H           2.84448546326872      0.62976203923170     -2.36461549844048
  H           1.14758778596779      0.08196140697219     -2.10936322379807
  H           1.50530035985847      1.49780413458084     -3.15930460479522
  H           0.71008468800209      4.45158371546667     -0.92866627514929
  H          -0.70469174729849      3.99978371618673      0.07073548324611
  H           0.94382585223252      3.73474602896087      0.69290579245689
  C           0.97263417295939      0.61819536429720      0.65410337608354
  C          -0.14244842568934      1.20999321113402      0.12364760764645
  O           1.25558921890525     -0.27881486377882      1.49483240170137
  Li          2.90643591337919     -0.69999215592113      0.54983782756328
  O           2.51737439135229     -2.35154167781156     -0.34649348438199
  O           4.80033328667244     -0.37985351370030      0.61764747075552
  C           1.65479767282282     -3.25100177635250      0.33322439403703
  H           0.65272689652637     -3.25299021547499     -0.12760221441146
  H           2.06930230331723     -4.27355526137691      0.30849123005817
  H           1.56789514060531     -2.91259417237203      1.37353257455898
  C           2.71973818469786     -2.68466683174783     -1.70744648553770
  H           1.75732030226862     -2.71954282873558     -2.24920932458294
  H           3.35797288250140     -1.91199065973398     -2.15794762574320
  H           3.21974893633086     -3.66571858153328     -1.79895695312519
  C           5.66950083349669     -1.02040478629813     -0.30167293533934
  H           6.69831781468155     -1.05488823675069      0.09767840414686
  H           5.30841222944898     -2.04746861763617     -0.44753811119169
  H           5.67785005972863     -0.48925399562951     -1.27068554210421
  C           5.21548421600504      0.93508466290134      0.95771225264311
  H           5.22757251502852      1.58620544736598      0.06620085047090
  H           4.49917554434400      1.33666573692368      1.68661957786345
  H           6.22309969499110      0.91408439727281      1.40861932049484
  C          -1.53122668382674      0.78768569674876      0.29407924857552
  C          -2.60324680200136      1.54453661200111     -0.21430536805331
  C          -1.87477703037475     -0.44145973439277      0.89880500628588
  C          -3.92648778468210      1.10194735562268     -0.15334370523188
  H          -2.40620708549426      2.50829804329764     -0.69116104591839
  C          -3.18993108310651     -0.89517687994644      0.95863673884006
  H          -1.07677752807680     -1.06749588934717      1.30743325843697
  C          -4.26053054721504     -0.13656159519750      0.43216829916035
  H          -3.37887642845887     -1.86468197494417      1.41593749196250
  H          -4.70147197820105      1.73857938725334     -0.58305284497415
  N          -5.57937421514470     -0.59706017463233      0.48682872462839
  C          -6.58862840869481      0.13052569322452     -0.25361245691970
  C          -5.79809633518828     -2.02035575208183      0.65584093815676
  H          -7.57008263141132     -0.32855932989927     -0.07214911030535
  H          -6.64972456875250      1.17696923180625      0.08349321570101
  H          -6.40858429838368      0.13757431180164     -1.34819367716098
  H          -6.87801470498780     -2.22267824469787      0.64250819524083
  H          -5.32324094666232     -2.62748770010443     -0.14210249072079
  H          -5.41309954252485     -2.37758953818949      1.62452405776304
*

