#
#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           1.37661974563712      1.88439944371163     -1.23554455747659
  O           2.16875104359218      1.38097980866943     -0.21633522501203
  C           0.06237362146208      2.08830263713292     -0.66088266182040
  C           1.35872998024739      0.95118174706147     -2.34791080481401
  H          -0.64710599694713      2.23223437083529     -1.49036670657119
  C           0.03650473008090      3.32283712564605      0.23769620288170
  H           2.38450153908659      0.83675407514335     -2.73258733938118
  H           0.98635101892851     -0.05376703848805     -2.05796437782394
  H           0.72554163047719      1.34387328538293     -3.16025171590295
  H           0.29017568619306      4.22255980202671     -0.34578926533648
  H          -0.95985291453649      3.46367632124234      0.68581292428847
  H           0.77254347075430      3.20746946149441      1.04707923200826
  C           0.48506839411033      0.14730467884852      0.86207276282619
  C          -0.38659318006036      0.83288924808512      0.11845839992852
  O           1.25484412990349     -0.45814473698748      1.51876931535818
  Li          2.98050298498602     -0.18926383069582      0.11940699239460
  O           3.10068657222240     -1.82245969438538     -0.88033110648400
  O           4.58199750576681     -0.04010813587145      1.14941756470353
  C           2.02466830930092     -2.68923078739469     -1.19257240746988
  H           1.70212221919497     -2.55499484942950     -2.24020176609691
  H           2.31847189191579     -3.74296747665423     -1.03906945158302
  H           1.18834536779813     -2.44857583600033     -0.52240462578734
  C           4.23855809010350     -2.01272419852859     -1.70285881066357
  H           3.98539713796136     -1.85151030823230     -2.76580358122519
  H           5.00201307987169     -1.28238372631084     -1.39978520665199
  H           4.64479409623659     -3.03238120417501     -1.57885468214811
  C           5.41909150795149     -1.08103890296336      1.61384691422616
  H           5.44539128032612     -1.10008468220942      2.71821501009859
  H           5.00929685503439     -2.03265381621639      1.24776707932892
  H           6.44857516574017     -0.95749534695904      1.23154500875118
  C           4.97666706574483      1.25567713597575      1.56983186975693
  H           5.98903789381721      1.49481922396563      1.19721000378026
  H           4.24893853450214      1.96412704721814      1.14961965474143
  H           4.97191842323963      1.32579032218087      2.67245186223216
  C          -1.79600580272191      0.39982620224383      0.14330602682763
  C          -2.82042650583774      1.21315395334185     -0.38570862209774
  C          -2.16965381672520     -0.84735469925252      0.69888678552170
  C          -4.14957284403290      0.80542053683288     -0.36617107283844
  H          -2.58603161932391      2.18903555584599     -0.81284680054683
  C          -3.49090341789386     -1.26391532813413      0.72804232378124
  H          -1.40621764450502     -1.51435487703454      1.10982825379963
  C          -4.47549137336380     -0.43048724110252      0.19016586946740
  H          -3.76083431340496     -2.22985911243516      1.15710009121274
  H          -4.93112067705291      1.44639461391816     -0.77662763137745
  N          -5.87146934598999     -0.86321664913064      0.21118705567155
  O          -6.13202642654695     -1.94652279831168      0.70609904245406
  O          -6.71329795324435     -0.12235594990024     -0.26691784693179
*

