#
#Opt TS
#
! optts freq wb97x-d3bj def2-svp def2/J tightscf tightopt
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%geom calc_hess true end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
N     1.550386430689      1.561024304413     -1.358969265140
O     2.752618509916      1.018875199092     -1.070455891373
C     0.938643788430      2.300914577168     -0.429307711561
C     0.764449028146      0.804972865638     -2.309117534300
H    -0.014122800029      2.716621201124     -0.771245786005
C     1.778585533341      3.193734906115      0.441115079294
H     1.355740892777      0.648989986056     -3.223515043516
H     0.498273726433     -0.181698694189     -1.886503439439
H    -0.157042292585      1.350556236182     -2.560102605800
H     2.262599347133      3.956152414697     -0.192327754818
H     1.150571643249      3.699633809399      1.187145372140
H     2.572439656932      2.631517729538      0.950640643953
C     1.098720231531      0.449770734418      1.497021315982
C     0.124004073744      1.006243383965      0.878332634402
O     2.109022577493      0.060743119620      2.011265247704
Li    3.098540378451     -0.291498661683      0.178267694255
O     2.398440062375     -2.044139439539     -0.253075698415
O     5.013355409639     -0.333729745187      0.528536928711
C     1.945773364605     -3.038719310466      0.645653624446
H     0.935777217620     -3.389133153458      0.365929527875
H     2.633549359072     -3.903864576829      0.653150438483
H     1.912937638092     -2.595406453530      1.649698640080
C     2.451188192588     -2.474201876735     -1.600816315621
H     1.447020062116     -2.764231657988     -1.959298920659
H     2.821832769678     -1.634633835771     -2.204609629859
H     3.131646566808     -3.337980818755     -1.711637521252
C     5.768699243731     -0.869895292493     -0.544116425304
H     6.822445030162     -1.014529470610     -0.244501294331
H     5.334706387513     -1.846369193503     -0.805135374846
H     5.732350192561     -0.205424357818     -1.427264104334
C     5.503498178367      0.916996308096      0.985936018599
H     5.474212554339      1.671999915535      0.179669135759
H     4.860247748072      1.243900944275      1.815224256752
H     6.540717832259      0.816941695695      1.354139019375
C    -1.243284263597      0.598629754868      0.625220567832
C    -2.226988588362      1.547292342254      0.279779627635
C    -1.616785698857     -0.763067922108      0.699082266719
C    -3.526871269600      1.143803094210      0.028802691211
H    -1.996943364444      2.612043588020      0.214794938134
C    -2.916319085263     -1.144891208398      0.433169245277
H    -0.887911794043     -1.532810806505      0.961267315215
C    -3.902160113667     -0.204565512827      0.092464192633
N    -5.266554102849     -0.618050408449     -0.188612360557
O    -5.428905458329     -1.624103228878     -0.853710234820
O    -6.170552957947      0.064286616344      0.255900007401
F    -3.247512250062     -2.431284344450      0.531118645510
F    -4.431584914331      2.059089618979     -0.311752235434
*

