#
#Opt TS slowconv
#
! optts freq wb97x-d3bj def2-svp tightscf tightopt slowconv
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%geom calc_hess true end
%scf guess moread
moinp "preoptTS14b.gbw" end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.22346729918219      1.42173855137408     -1.44313426769678
  O           2.43364485980534      0.91033640106173     -1.13094097009809
  C           0.60791826348083      2.21428603537414     -0.56451125133344
  C           0.44457720063391      0.61473791695774     -2.35751935358619
  H          -0.34729649781945      2.60187338071577     -0.93102518594286
  C           1.44379020345726      3.16183615000692      0.24942788560693
  H           1.04279665930119      0.41162966842324     -3.25789734483137
  H           0.17549908771463     -0.34836136966848     -1.88613737207222
  H          -0.47600131902975      1.14503994636638     -2.64177004786667
  H           1.94857250638660      3.86692998600106     -0.43229338345698
  H           0.80878843933625      3.73108675582780      0.94181511165319
  H           2.22206705717463      2.63492048937047      0.81755237220265
  C           0.74189215926644      0.52209911374474      1.49357030525681
  C          -0.23864750085951      1.01535774908050      0.83799996050835
  O           1.77062115106699      0.19181435424513      2.02166664421084
  Li          2.73063733451640     -0.28187129228711      0.25375827542512
  O           2.06824250727016     -2.06686981364252     -0.09174069059309
  O           4.65835848535472     -0.27453523700580      0.58683373078686
  C           1.65747961253841     -3.01333499907846      0.87583867263499
  H           0.66300089345278     -3.42443439018217      0.62502541618667
  H           2.38099640035991     -3.84617297041092      0.94296771707167
  H           1.60498965279636     -2.50150953741658      1.84600502654649
  C           2.12824849210195     -2.58383649835775     -1.40782281362450
  H           1.13211332603707     -2.92848035506921     -1.73911721726033
  H           2.46933443148171     -1.77427052768294     -2.06684000472261
  H           2.83527568538513     -3.43132801382659     -1.46604020192115
  C           5.37219054090412     -0.86936509966510     -0.48271003862699
  H           6.44250836868475     -0.97151908245323     -0.22917248166266
  H           4.94938631546152     -1.86956606522737     -0.65191131899932
  H           5.27498495707813     -0.27003616913820     -1.40569791516360
  C           5.13563088401436      1.01831046227218      0.92044507772658
  H           5.03534108101972      1.70714127218599      0.06379565530936
  H           4.53246277626245      1.39000142442638      1.76032981720795
  H           6.19494704216415      0.97281717838389      1.23092728649716
  C          -1.60730121802092      0.59773488949201      0.59311196919384
  C          -2.59085704156750      1.52082673500096      0.17887147544411
  C          -1.99065164878046     -0.75596008697178      0.74862885811173
  C          -3.89767755818527      1.11846781842445     -0.07211621157965
  H          -2.32967673009337      2.57576228992751      0.06737987428218
  C          -3.29176135643037     -1.16976207038334      0.50734070067708
  H          -1.23949283826073     -1.48744124814900      1.05849811234322
  C          -4.23603335055740     -0.22488887657860      0.09382988716885
  H          -3.57819416021933     -2.21520169612101      0.63041471744456
  H          -4.65331642679621      1.83975136525948     -0.38659876374912
  N          -5.60830175712986     -0.65477507398690     -0.17001811400577
  O          -5.88859335111877     -1.82892269389644      0.00190298011168
  O          -6.41201565882127      0.17868610327697     -0.55140162081544
*

