#
#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
%geom constraints {A 13 12 14 C} end end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
 N                  0.95766359    1.50694806   -1.49093147
 O                  2.06800806    0.93982450   -0.88803238
 C                  0.12262754    2.11797222   -0.47016793
 C                  0.24876729    0.49969388   -2.25808459
 H                 -0.76107888    2.53293619   -0.97824305
 C                  0.86746524    3.24697200    0.23321942
 H                  0.88926420    0.16198278   -3.08869692
 H                 -0.01571811   -0.38998914   -1.64982864
 H                 -0.67496948    0.92739943   -2.68331786
 H                  1.22026503    3.98217257   -0.50763596
 H                  0.20958920    3.75742854    0.95401679
 H                  1.74682009    2.85750739    0.76770332
 C                  0.50335902    0.47725046    1.28203204
 C                 -0.41142811    1.06001658    0.53518348
 O                  1.32286530   -0.04481688    1.95109160
 Li                 2.60880151   -0.35831174    0.17797622
 O                  2.08674320   -2.17986671   -0.11526114
 O                  4.49701409   -0.14586670    0.63438520
 C                  1.47872686   -3.10955232    0.75995326
 H                  0.45627378   -3.35588806    0.42084572
 H                  2.07049377   -4.04115386    0.81472527
 H                  1.43067494   -2.65337490    1.75743009
 C                  2.17542241   -2.62825308   -1.45524507
 H                  1.17276979   -2.84589537   -1.86454527
 H                  2.63775214   -1.82740324   -2.04875504
 H                  2.79683805   -3.53953761   -1.52240164
 C                  5.31628511   -0.70752124   -0.37706972
 H                  6.37721379   -0.69891243   -0.06964872
 H                  4.99796929   -1.74902599   -0.52673228
 H                  5.21220309   -0.15205239   -1.32653041
 C                  4.84046555    1.19607952    0.94354713
 H                  4.70277302    1.84941590    0.06501864
 H                  4.17720911    1.53361506    1.75205905
 H                  5.88776027    1.25612420    1.28957671
 C                 -1.81373253    0.57744684    0.46731671
 C                 -2.84748578    1.48955725    0.19686597
 C                 -2.14793698   -0.78137952    0.60380703
 C                 -4.16344288    1.06344172    0.02993681
 H                 -2.62494698    2.55582390    0.10907587
 C                 -3.46356165   -1.22017372    0.44870425
 H                 -1.36145753   -1.51653954    0.80163029
 C                 -4.46128745   -0.29347623    0.14387608
 H                 -3.70907309   -2.28103094    0.53880771
 H                 -4.95545873    1.78212044   -0.19337742
 Cl                -6.09857197   -0.82953318   -0.12172354
*

