#
#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                  0.87930325    1.47348865   -1.55787444
 O                  2.06135216    0.95431066   -1.05836831
 C                  0.05714713    1.97177730   -0.47252046
 C                  0.20653959    0.47172988   -2.36056539
 H                 -0.85323603    2.39012970   -0.92761225
 C                  0.78277845    3.07357699    0.29184564
 H                  0.82167174    0.24546281   -3.24646200
 H                  0.04513836   -0.47799085   -1.80768893
 H                 -0.76963890    0.85356464   -2.70492154
 H                  1.10428211    3.86207960   -0.40666215
 H                  0.12250461    3.51915642    1.05213417
 H                  1.68198944    2.68038804    0.78858479
 C                  0.51168378    0.30011635    1.21943318
 C                 -0.43837778    0.83787368    0.48508697
 O                  1.36230170   -0.18135353    1.87691483
 Li                 2.78178518   -0.16348120    0.08444681
 O                  2.67563287   -2.02261763   -0.28627452
 O                  4.56523613    0.25616838    0.73080906
 C                  2.86014439   -3.07517227    0.63736595
 H                  2.03217628   -3.80417009    0.57246827
 H                  3.81590338   -3.59894475    0.45332311
 H                  2.87711789   -2.63906785    1.64580214
 C                  2.63459659   -2.42991545   -1.64118909
 H                  1.76278589   -3.08271606   -1.82804343
 H                  2.54553994   -1.52113417   -2.25126976
 H                  3.55619981   -2.97436865   -1.91630788
 C                  5.50684025   -0.00947207   -0.29554121
 H                  6.53492961   -0.01043121    0.10793170
 H                  5.28168871   -1.00475308   -0.70476542
 H                  5.43526830    0.74171353   -1.10227474
 C                  4.74405307    1.52550534    1.33603643
 H                  4.64178790    2.33656264    0.59342672
 H                  3.97294273    1.64014189    2.11058607
 H                  5.74004513    1.59287980    1.80915076
 C                 -1.84008523    0.35006469    0.43091433
 C                 -2.86988926    1.28590721    0.23343587
 C                 -2.17187475   -1.01455335    0.50813778
 C                 -4.18009035    0.85922535    0.07788516
 H                 -2.67293232    2.35864031    0.19168118
 C                 -3.49613686   -1.41212613    0.35897634
 H                 -1.40630812   -1.78317924    0.64121072
 C                 -4.51458947   -0.49071361    0.12529942
 F                 -3.82680511   -2.70816926    0.39986112
 F                 -5.77523395   -0.89026318   -0.06177959
 F                 -5.15828927    1.74699390   -0.13038875
*

