#
#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           2.02327606198396      2.34161342557581     -0.20994273432297
  O           2.39478680453494      1.12878946634786      0.46249214373854
  C           0.56771797317610      2.47093462506844      0.06632126698934
  C           2.32031428549818      2.13884228034655     -1.62321993080893
  H           0.10762747703622      2.92786022560173     -0.82465352065346
  C           0.33268164363484      3.36778526483251      1.27985808691067
  H           3.39506853508883      1.94006071280692     -1.73871341053727
  H           1.74224125428488      1.30709801976162     -2.06832631053092
  H           2.08028779502723      3.07203096832447     -2.15304455323352
  H           0.70617018160471      4.38716306696813      1.09198121355787
  H          -0.74235043027982      3.42626775115054      1.51240792642299
  H           0.85069503048112      2.95939230751497      2.16239407556602
  C           1.27759544520302      0.29857606636393      0.57228879529260
  C           0.13044680371745      1.03432279456260      0.27257040830347
  O           1.53934096473231     -0.87678368943822      0.88809069365369
  Li          3.40303668069219     -0.71501054971466      0.26223908569017
  O           3.49312503563180     -1.18704273543085     -1.57143700563331
  O           5.07628723763789     -0.75665880653699      1.12525439242781
  C           2.41149166758483     -1.77927806680755     -2.27459673654386
  H           2.04210407156429     -1.10096664721335     -3.06364348552697
  H           2.72468774507048     -2.73231579900881     -2.73605267168963
  H           1.60695271358561     -1.97035315329075     -1.55198455202199
  C           4.59160679647643     -0.84448327575504     -2.39967629370657
  H           4.27479486893159     -0.15662239871788     -3.20308751570989
  H           5.34640089568378     -0.34643303495021     -1.77535041527227
  H           5.03464096832373     -1.74838205728915     -2.85377607916659
  C           6.08250846686016     -1.71935890905367      0.85254682256778
  H           6.27039445807258     -2.34710619410630      1.74098911032009
  H           5.72826055900688     -2.35627682819797      0.03000735462434
  H           7.02252083937980     -1.22453233107719      0.55145256440501
  C           5.40178903546698      0.12707784834762      2.18839316477942
  H           6.32220574304177      0.69035776763272      1.95510409180835
  H           4.56644094473919      0.83095887397956      2.30656547879733
  H           5.54488587380693     -0.43289996285314      3.12893174031703
  C          -1.19250914063650      0.52578256213431      0.22068799563219
  C          -2.29144196840605      1.36323010837749     -0.11464291723317
  C          -1.49227027176317     -0.84085082819712      0.48594080454878
  C          -3.59256748166494      0.87904727693254     -0.17750492808067
  H          -2.12372079185215      2.41795665353936     -0.33801121411534
  C          -2.78732489493069     -1.33355753846670      0.40772682732036
  H          -0.68413706353815     -1.51861638750801      0.76174461216431
  C          -3.86459135754729     -0.48108932961085      0.07909556749189
  N          -5.21632935475376     -0.99081506370901      0.00746877407941
  O          -5.37131688417422     -2.19309018459991     -0.12666422725121
  O          -6.13676623150732     -0.19423559408826      0.08372589622624
  C          -4.60717197034306      1.83547649154701     -0.56716805815224
  N          -5.32250909571893      2.67967970459908     -0.90408078460621
  C          -2.95035866512886     -2.73597535419114      0.72859525234562
  N          -2.96096118531587     -3.85578783250308      1.01810522881567
*

