%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP Opt=(CalcFC,TS,NoEigen) SCRF=(PCM,solvent=TetraHydroFuran)
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None

TScyc_a optimization

-1 1
 C                 -0.14904000    2.25560700    0.21652900
 C                 -0.27868800    3.65182500    0.36361400
 C                 -1.46131400    4.30598100    0.06030400
 C                 -2.55966000    3.57101900   -0.40922600
 C                 -2.43436300    2.19846100   -0.57089800
 C                 -1.24754300    1.49548600   -0.27035600
 H                  0.59155200    4.20013600    0.73625800
 H                 -1.53054300    5.39117900    0.18416700
 H                 -3.49635800    4.07266900   -0.66891000
 H                 -3.27167400    1.63404400   -0.99231100
 O                  1.05960000    1.77979000    0.58394000
 C                  1.32467600    0.42567900    0.79060500
 C                  2.64024000   -0.00787700    0.57152900
 H                  0.66207700   -0.07818500    1.50160700
 C                  3.05337900   -1.32338400    0.96216000
 C                  4.31136300   -1.81363700    0.64819700
 C                  5.24250300   -1.04195300   -0.06743000
 C                  4.85921800    0.24760600   -0.46011100
 C                  3.60234900    0.75996500   -0.15949000
 H                  2.34981200   -1.95128900    1.52059500
 H                  4.58125800   -2.82677900    0.97003200
 H                  6.23446100   -1.43513200   -0.30878600
 H                  5.56512100    0.87420700   -1.01912300
 H                  3.33488500    1.77079800   -0.48060300
 C                 -1.09618400    0.05803600   -0.56150800
 C                 -2.02761200   -0.94586600   -0.15055100
 C                  0.15923000   -0.33041600   -1.06005300
 C                 -3.23867700   -0.66972500    0.55707500
 C                 -1.72511300   -2.32752000   -0.39792900
 C                  0.43258600   -1.70589600   -1.33272800
 C                 -4.11161000   -1.67084100    0.92226900
 H                 -3.46928800    0.35945500    0.83960500
 C                 -2.65108400   -3.33262700   -0.02238700
 C                 -0.47655200   -2.67064100   -1.00503500
 C                 -3.83253200   -3.02305600    0.61682600
 H                 -5.02581500   -1.41531600    1.46786200
 H                 -2.40117600   -4.37688400   -0.24089600
 H                 -4.53435900   -3.81121400    0.90483100
 H                  0.79139400    0.41949700   -1.54532300
 C                 -0.19866698   -4.03957461   -1.26037927
 C                  1.67593505   -2.05658702   -1.92221842
 C                  2.00611227   -3.40534460   -2.11131614
 H                  2.36072719   -1.29103377   -2.22203159
 H                  2.94300183   -3.66959769   -2.55551007
 C                  1.09732270   -4.42131247   -1.71343323
 H                  1.37993124   -5.45255745   -1.75300848
 H                 -0.95743023   -4.77958958   -1.11355905

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran) geom=check guess=read
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None

TScyc_a wavefunction stability

-1 1

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran)
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None
#geom=check guess=read

TScyc_a frequencies and NBO

-1 1

$NBO BNDIDX $END

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) geom=check guess=read output=wfn
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None

TScyc_a wfn

-1 1

TScyc_a.wfn

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) geom=check guess=read output=wfx
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None

TScyc_a wfx

-1 1

TScyc_a.wfx