#
#Opt
#
! opt freq wb97x-d3bj def2-svp tightscf tightopt
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%geom constraints {A 13 12 15 C} end end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
 N                 -1.96104032   -0.41267868   -1.19131089
 O                 -0.66152783    0.04319737   -1.03592551
 C                 -2.78242201    0.05264515   -0.08340006
 C                 -1.95772868   -1.85485117   -1.32594328
 H                 -3.79778079   -0.34573155   -0.23865270
 C                 -2.83462358    1.57893065   -0.07729288
 H                 -1.43609129   -2.13029492   -2.25690575
 H                 -1.43925149   -2.36207332   -0.48381840
 H                 -2.99273487   -2.23281013   -1.38568566
 H                 -3.15722274    1.94965696   -1.06335293
 H                 -3.53697425    1.94427457    0.68823564
 H                 -1.83772399    1.99578239    0.13002941
 C                 -1.15703493   -0.07979518    1.76197234
 C                 -2.30939164   -0.48079866    1.28999937
 H                 -2.85925600   -1.24827686    1.84014151
 O                 -0.11651699    0.28229001    2.18813929
 Li                 0.68826853    0.13166551    0.09770556
 O                  1.78355203   -1.41069091    0.25753542
 O                  1.84440312    1.67672150   -0.12373875
 C                  2.74680404   -1.64728117    1.26254371
 H                  2.62629367   -2.65786242    1.69316939
 H                  3.77107743   -1.54851392    0.85885429
 H                  2.59811742   -0.89932606    2.05371364
 C                  1.84557058   -2.30246480   -0.83961725
 H                  1.60926543   -3.33380709   -0.52057249
 H                  1.09919633   -1.96641739   -1.57169147
 H                  2.85074561   -2.29128672   -1.29917711
 C                  2.51447132    1.53622039   -1.36515804
 H                  3.34591701    2.25892429   -1.44440401
 H                  2.92134983    0.51590648   -1.41005007
 H                  1.81866249    1.68816562   -2.20913698
 C                  1.26098467    2.95590283    0.05189676
 H                  0.52642154    3.16950444   -0.74472740
 H                  0.75538008    2.96343422    1.02739633
 H                  2.03802402    3.74131358    0.04460669
*

