#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.39843669542946      1.72607066655483     -1.44787987986582
  O           1.88205822453647      1.00554699546524     -0.30757827223495
  C           0.01475076006782      2.11042280558185     -1.06237553876844
  C           1.43730410046490      0.80014332044311     -2.57356027616850
  H          -0.59514224228770      2.08966137927274     -1.98028945752411
  C           0.00006924493458      3.52073982091877     -0.47538945530389
  H           2.47421152398862      0.47177513387525     -2.73313577198182
  H           0.79093062067029     -0.08503571235145     -2.42314963843429
  H           1.10374641857248      1.34466444487455     -3.46897856034636
  H           0.33213724211457      4.26187205225572     -1.22053027588705
  H          -1.01513442758198      3.78936600017409     -0.14338110316569
  H           0.66931375811103      3.57624439919990      0.39834105412927
  C           0.78828050241037      0.44781268900860      0.38344186200928
  C          -0.38360509961777      1.02830099488860     -0.07699816382596
  O           1.11569438057334     -0.42848996038568      1.21316718244833
  Li          2.81076820832168     -0.76401726869289      0.29326207888393
  O           2.57881940189823     -2.12401832131104     -1.01538228051814
  O           4.62711959668506     -0.53588956587946      0.76252800298202
  C           1.37407755691605     -2.86314376437430     -1.14198938680120
  H           0.89626792076088     -2.66519722380808     -2.11758825272898
  H           1.57185200060131     -3.94596023686155     -1.05124788568912
  H           0.70101254368420     -2.54448950810090     -0.33489383426488
  C           3.52041660806844     -2.38704514843639     -2.04077599450157
  H           3.08376995601093     -2.18176213278563     -3.03402883475743
  H           4.38584846988081     -1.72820595751744     -1.88451360495090
  H           3.85371180094357     -3.43943543771656     -2.00527299253333
  C           5.54570340597889     -1.60426846412509      0.92498877210724
  H           5.87179942051471     -1.68039289760037      1.97710323671871
  H           5.03742050600256     -2.53526174858244      0.63726692687222
  H           6.43043015127484     -1.45809451959153      0.28062690338890
  C           5.15579268842000      0.73344059131907      1.11637137870400
  H           6.03464462404529      0.97407961855094      0.49279980631275
  H           4.37115932911486      1.48233197284399      0.94151752659254
  H           5.44876948042970      0.74979856641057      2.18077354365318
  C          -1.71635331390641      0.69277607191507      0.32642137328179
  C          -2.84005993557075      1.35083860380298     -0.24806067402081
  C          -1.98010157727741     -0.31358287739184      1.30042850500905
  C          -4.13557497841851      1.02697243502424      0.11643811749242
  H          -2.68545693853315      2.13033623567810     -0.99741238210716
  C          -3.27272032659453     -0.64080383560010      1.66685874327335
  H          -1.13924862873128     -0.83303604329819      1.76240009292528
  C          -4.35360105014978      0.02906764178006      1.07496469054731
  H          -3.45729670618060     -1.41502112182513      2.41354680101546
  H          -4.98478135934879      1.54130281972387     -0.33656172495371
  N          -5.70711492017458     -0.31243455726382      1.45863369464690
  O          -5.87462115687967     -1.19099858041268      2.29334306924852
  O          -6.63386854362286      0.28954483964565      0.93361658003197
*

