#
#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 calc_hess true end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.06451490409356      1.69996679525246     -1.58614698877559
  O           1.61708688827761      1.19501172871578     -0.36814326470183
  C          -0.37779458427331      1.88503781905084     -1.27283948688717
  C           1.29250474584497      0.68152330184130     -2.60392386956963
  H          -0.94085308933503      1.65884882234721     -2.19432077816592
  C          -0.64993150778623      3.33208006728920     -0.86290754847897
  H           2.37409993750078      0.51226750740203     -2.70775578726519
  H           0.79376574666359     -0.27776996417665     -2.36913466454898
  H           0.90791490029680      1.06464701722203     -3.56073080862452
  H          -0.42059052160375      4.02828961568207     -1.68657940154774
  H          -1.70674099647983      3.46210492584999     -0.58062236214862
  H          -0.03019790485356      3.60148819132588      0.00770536606902
  C           0.58416517818737      0.53682503392232      0.36306973847273
  C          -0.63095101234221      0.87005661534066     -0.17509857681042
  O           1.03358565255271     -0.19148535640528      1.29004361174841
  Li          2.79572738760771     -0.43934087683897      0.42640386866933
  O           2.79903585073896     -1.86951750650938     -0.72889218988386
  O           4.51997242918577      0.20463180057977      0.84508418730681
  C           1.70329288193350     -2.76754348077272     -0.80247346913304
  H           1.24000146237132     -2.73614223600878     -1.80446082893320
  H           2.03282687448952     -3.80056082894509     -0.59129830494318
  H           0.96762777985119     -2.45456454042704     -0.04947595351931
  C           3.80016929165315     -2.10739727695354     -1.70104701263413
  H           3.37343463203586     -2.07337648685248     -2.71916010054527
  H           4.56174558203486     -1.32122251623681     -1.60393937145849
  H           4.27363889298548     -3.09297606005346     -1.54327300203008
  C           5.57506458434664     -0.68380893899463      1.17055675775949
  H           5.87738178228435     -0.56060771424303      2.22552583297188
  H           5.21319397838334     -1.71025382501841      1.01766052792214
  H           6.44996823417732     -0.50570360519491      0.52046695930497
  C           4.85227883372869      1.57483812838850      1.00652816483275
  H           5.70201646540400      1.84684318727103      0.35568163003039
  H           3.97170308780911      2.16623542770002      0.72061338041977
  H           5.11518380076055      1.79105884637217      2.05702920697056
  C          -1.94069644361724      0.38610739877937      0.24769116747001
  C          -3.11860460409012      0.77442839928934     -0.41594671129052
  C          -2.09261550891610     -0.50742523476300      1.33719049599993
  C          -4.38238113211296      0.30725612341328     -0.03111698798240
  H          -3.06191649070261      1.46310513115391     -1.26358692141452
  C          -3.34101964515901     -0.97687135152894      1.72457926029716
  H          -1.20159688534533     -0.83102008796522      1.88019754909344
  C          -4.50162538224329     -0.57543857298004      1.04485015735131
  H          -3.43794095847525     -1.66701025643142      2.56796335123581
  H          -5.26077267494915      0.64426078759936     -0.58471163462840
  O          -5.68520191771831     -1.03806587954844      1.49779296580018
  C          -6.87354617246922     -0.70760942264687      0.83396014264335
  H          -6.86077540991173     -1.01234478831124     -0.22733109404778
  H          -7.69810540597616     -1.22471543706977      1.34361430281370
  H          -7.04153870846270      0.38203687250271      0.89526382292006
*

