#
#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                  1.07378201    2.07157907   -0.79643459
 O                  1.48017668    1.13035458    0.20137251
 C                 -0.39067204    2.21188962   -0.57677430
 C                  1.39638391    1.47722124   -2.08794788
 H                 -0.85287726    2.36786352   -1.56599297
 C                 -0.67988339    3.42265918    0.30953398
 H                  2.48011130    1.29877594   -2.14089145
 H                  0.86042395    0.52619267   -2.26835688
 H                  1.12487192    2.20000832   -2.87142508
 H                 -0.34858875    4.35638529   -0.17405745
 H                 -1.75888895    3.50114380    0.51681305
 H                 -0.15537605    3.32059062    1.27338057
 C                  0.36853735    0.31145791    0.53754055
 C                 -0.77899894    0.88290859    0.04218392
 O                  0.69667036   -0.72342909    1.17339651
 Li                 2.51655678   -0.63494166    0.48947896
 O                  2.68035125   -1.64449422   -1.11704478
 O                  4.21542058   -0.35664173    1.28326202
 C                  1.60307616   -2.40861749   -1.63511954
 H                  1.26132083   -1.99568596   -2.60063175
 H                  1.90787359   -3.46019802   -1.78159839
 H                  0.78255442   -2.36173656   -0.90666769
 C                  3.78981902   -1.55373202   -1.99220877
 H                  3.48501013   -1.13549165   -2.96784682
 H                  4.53230883   -0.88757888   -1.53127900
 H                  4.24403473   -2.54766555   -2.15360640
 C                  5.22710728   -1.34504125    1.37666658
 H                  5.41144239   -1.61578861    2.43125238
 H                  4.88285244   -2.23511172    0.83146858
 H                  6.16844681   -0.98370109    0.92611050
 C                  4.53155707    0.85406188    1.95323197
 H                  5.44788641    1.30262588    1.53053120
 H                  3.68906080    1.54406399    1.80824938
 H                  4.67870997    0.67494184    3.03283889
 C                 -2.12434999    0.34521151    0.13001644
 C                 -3.22111160    1.02159708   -0.45202461
 C                 -2.39940063   -0.87904240    0.78731632
 C                 -4.51661717    0.51018490   -0.38762325
 H                 -3.06160877    1.97069432   -0.97033699
 C                 -3.69038280   -1.39568810    0.85430674
 H                 -1.57545504   -1.42601483    1.25033039
 C                 -4.74773803   -0.69911868    0.26605829
 H                 -3.88019005   -2.34271756    1.36656952
 H                 -5.34829515    1.05148972   -0.84621292
 C                 -6.17642935   -1.26897337    0.34160138
 N                 -7.25258644   -1.69821456    0.39850397
*

