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

* xyz 0 1
N     0.867540179893      1.289601199332     -1.498340067202
O     2.147694792201      1.019857485181     -1.163650972094
C     0.119161900342      2.021911901446     -0.671654413540
C     0.248328443376      0.294639189991     -2.346177072731
H    -0.890025135378      2.208248193918     -1.052086179363
C     0.772256317671      3.140397349829      0.089292018215
H     0.865994256424      0.151158119415     -3.245413162515
H     0.173013307450     -0.669964117246     -1.810680241652
H    -0.759039585067      0.621085772449     -2.643362320587
H     1.168193091311      3.881997086443     -0.625484760969
H     0.038135230818      3.632288106971      0.742256256947
H     1.613500878088      2.778530136718      0.695195813570
C     0.493616469878      0.464757004487      1.474611663024
C    -0.543057742691      0.785410153121      0.810824924018
O     1.567574644993      0.291779643492      2.007768431889
Li    2.648399747993     -0.006279579758      0.302620369238
O     2.454550093175     -1.919177460444      0.003212609161
O     4.523383345977      0.468416481034      0.648528104877
C     2.279364202651     -2.923162830134      0.985144664626
H     1.432736277751     -3.606090005042      0.715567847166
H     3.210788333231     -3.530963503142      1.096147171911
H     2.051320343219     -2.410898691717      1.941511390055
C     2.668010318422     -2.429263882642     -1.302083726414
H     1.793697643074     -3.019847678043     -1.641489417258
H     2.807951197353     -1.569734711747     -1.971966726728
H     3.567754869867     -3.075102257040     -1.334897691319
C     5.351223292233      0.066652571587     -0.428669202587
H     6.412705749512      0.277608927803     -0.205989158083
H     5.224870310593     -1.016962258835     -0.562596538271
H     5.065548679148      0.586026307551     -1.360981230052
C     4.650958010935      1.845802577332      0.959247310503
H     4.375335583720      2.472105755814      0.092852258720
H     3.973366421642      2.062625043507      1.796751377601
H     5.686746123518      2.080411880888      1.264455853654
C    -1.892532544334      0.268482908618      0.590314708831
C    -2.969491182715      1.119940005880      0.308174839232
C    -2.153954959678     -1.119068704243      0.632846047099
C    -4.261909632061      0.627215012155      0.086028644787
H    -2.804279824247      2.201580316816      0.272132208045
C    -3.431117400773     -1.621981468785      0.420200639106
H    -1.315079854450     -1.797315499573      0.832294730936
C    -4.499154988349     -0.749779307360      0.143916601561
H    -3.624611367316     -2.698024906744      0.458319083882
H    -5.068930334822      1.331104197357     -0.124825896945
O    -5.717618987039     -1.325188803957     -0.054488581158
C    -6.821223802274     -0.483770598021     -0.338197631087
H    -6.664474677759      0.086593287238     -1.270296097045
H    -7.691800639632     -1.141985291878     -0.462647862337
H    -7.017069619133      0.218801893010      0.490473054841
*

