#
#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
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.24478345114994      1.77201332785838     -1.30807395308632
  O           1.74878028007861      1.00096852169197     -0.21342867244050
  C          -0.13374352162696      2.11733180248263     -0.86947127459194
  C           1.26069470500707      0.89638202567451     -2.47478966126326
  H          -0.76010999528449      2.18231264648061     -1.77347025086957
  C          -0.12961152282653      3.46857447966974     -0.15678587599887
  H           2.29739520603992      0.60651740057376     -2.69177870220858
  H           0.64727352931370     -0.01401254586541     -2.33437381897094
  H           0.87311024543270      1.46505778875082     -3.33236248014942
  H           0.20082196196600      4.27215461353977     -0.83534221068733
  H          -1.13810563056708      3.71482972100912      0.21132259787239
  H           0.55018110440914      3.43898981286582      0.70999585920264
  C           0.65914112860408      0.34815820010493      0.42009853080782
  C          -0.51413482752616      0.93555885943905      0.00312267667559
  O           1.01927626719705     -0.57717239193651      1.18808694770790
  Li          2.86563017465049     -0.57592770589046      0.52733323949509
  O           3.21817418485072     -2.31575368999959     -0.21398616117359
  O           4.55458715032434      0.27157921032560      0.88121387761159
  C           2.97288297321069     -3.35664445059682      0.71947437007809
  H           1.89855654101744     -3.60667136849694      0.75870832242093
  H           3.54870160263409     -4.25946903287223      0.45106901333425
  H           3.29928857417083     -3.00474950629981      1.70887720650213
  C           2.80787518988216     -2.63224311538862     -1.53354827191021
  H           1.71590527411919     -2.79641804208934     -1.57719906351487
  H           3.07575480549465     -1.78610945069750     -2.18149928740780
  H           3.32505015764044     -3.53918506822032     -1.89360939683119
  C           5.58908090183442      0.04888492599980     -0.06437323404320
  H           6.57695617154073      0.25045664944221      0.38567855112235
  H           5.53736943501138     -1.00433165184506     -0.37191061556517
  H           5.45586452047830      0.69691979781195     -0.94950016183024
  C           4.52710458653929      1.60190077505556      1.37634621118396
  H           4.36746269792288      2.32364183443318      0.55655779785863
  H           3.69596170050400      1.67817778011252      2.09087892347555
  H           5.47328429025084      1.83973586330849      1.89342330803193
  C          -1.85506398309154      0.41705603402610      0.17926072582805
  C          -2.98170375042596      1.19673389665090     -0.16755804235229
  C          -2.07867584819448     -0.91152962324228      0.61472700795595
  C          -4.25617477997116      0.65222454629234     -0.10695946379547
  H          -2.88292092949933      2.23380974137112     -0.49395164607405
  C          -3.36223949555347     -1.42838488989346      0.63929177346449
  H          -1.24354137531283     -1.55803950184613      0.88984820109598
  C          -4.47382769486076     -0.66673172797748      0.27894992344825
  F          -3.56684391693353     -2.70645558128349      0.99319405631993
  F          -5.70866502249455     -1.19101286688571      0.29528501032917
  F          -5.32144608992172      1.39875817679697     -0.43434138777489
*

