#
#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                  1.84052092    0.94076197   -1.61689250
 O                  3.07607786    0.60020172   -1.38701824
 C                  1.39125910    2.12609609   -1.37782743
 C                  0.98519383   -0.12508852   -2.14478354
 H                  0.33678507    2.30010257   -1.60296172
 C                  2.27099054    3.17092624   -0.79686339
 H                  1.44937903   -0.51066058   -3.06239488
 H                  0.93808519   -0.92257814   -1.39105520
 H                 -0.01954563    0.26234419   -2.35250633
 H                  3.18451335    3.28644081   -1.40261212
 H                  1.74307733    4.13138469   -0.73343863
 H                  2.59202429    2.86308437    0.21294542
 C                  1.21488358    0.54080714    1.52800289
 C                  0.00629179    0.36651799    1.32738876
 O                  2.42111342    0.70502326    1.72004246
 Li                 3.54822888   -0.06164697    0.34796838
 O                  3.18408049   -1.97001812    0.37896434
 O                  5.46215055    0.24203698    0.53204563
 C                  2.59414626   -2.64316246    1.47512795
 H                  1.56239530   -2.95686396    1.23382154
 H                  3.18596886   -3.53435010    1.75191493
 H                  2.57020261   -1.94517293    2.32244863
 C                  3.30543406   -2.76643821   -0.78319723
 H                  2.31819247   -3.13972933   -1.11126806
 H                  3.73328699   -2.13906927   -1.57684925
 H                  3.96800376   -3.63172066   -0.59933452
 C                  6.34393056   -0.68745917   -0.07027138
 H                  7.36874024   -0.56549115    0.32394296
 H                  5.98455928   -1.69674193    0.17306382
 H                  6.36496805   -0.56007397   -1.16802468
 C                  5.84312460    1.59120211    0.32620996
 H                  5.87692491    1.83342526   -0.75067488
 H                  5.09636311    2.22913560    0.81898480
 H                  6.83463433    1.78745170    0.77224173
 C                 -1.34612708    0.20296351    0.93905063
 C                 -2.23936320    1.30338960    0.91881838
 C                 -1.84095211   -1.06356827    0.53785649
 C                 -3.55026640    1.13237462    0.52174560
 H                 -1.90496727    2.30178991    1.20570391
 C                 -3.15150385   -1.20496714    0.12939798
 H                 -1.19953682   -1.94630906    0.55079398
 C                 -4.04290751   -0.11861399    0.11297424
 N                 -5.41876503   -0.28175025   -0.31214158
 O                 -5.64167441   -1.02348682   -1.25256178
 O                 -6.28033296    0.33113614    0.29239859
 C                 -4.41921443    2.27990348    0.48043176
 N                 -5.11111431    3.19362333    0.44753561
 C                 -3.62499575   -2.51185310   -0.24670642
 N                 -4.00201367   -3.55246104   -0.54617954
*

