%Mem=100Gb
%NProcShared=24
%Chk=1.chk
#UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=None 
#guess=(mix,always)

optimization

0 1
H        0.024734   -0.232991   -1.467882
C       -0.051511    0.401329   -0.576298
C       -1.054423    1.405607   -0.662878
H       -2.030121    1.147906   -1.086856
C       -0.819475    2.683388   -0.175350
H       -1.619537    3.431988   -0.212365
C        0.440178    3.037343    0.336298
H        0.626622    4.048206    0.711149
C        1.482329    2.092957    0.296436
H        2.475520    2.367095    0.670897
C        1.249125    0.779399   -0.116421
C        2.251871   -0.288184    0.027920
C        3.646860   -0.084083    0.025135
H        4.015517    0.943372   -0.060914
C        4.558191   -1.130102    0.077006
H        5.632630   -0.925488    0.057400
C        4.083938   -2.448910    0.126609
H        4.783453   -3.290290    0.148962
C        2.718119   -2.686349    0.158025
H        2.322219   -3.703991    0.225974
C        1.790187   -1.627748    0.132250
O        0.366562   -1.888207    0.243836
C       -0.473665   -0.899351    0.620367
H       -0.688804   -0.609489    1.655229
C       -1.827121   -1.022502    0.253763
C       -2.315052   -2.084792   -0.566950
H       -1.637849   -2.903428   -0.827119
C       -3.627664   -2.097559   -1.025865
H       -3.963788   -2.935789   -1.648181
C       -4.524848   -1.068585   -0.710332
H       -5.555861   -1.087827   -1.075820
C       -4.061660   -0.011755    0.089083
H       -4.741289    0.807780    0.351532
C       -2.756966    0.018660    0.560365
H       -2.424432    0.854752    1.185581
H       -0.095150   -0.048965    1.185602

--Link1--
%Mem=100Gb
%NProcShared=24
%Chk=1.chk
#UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE
#SCF=Tight geom=check guess=read

wavefunction stability

0 1

--Link1--
%Mem=100Gb
%NProcShared=24
%Chk=1.chk
#UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NBORead
#SCF=Tight geom=check guess=read

frequencies and NBO

0 1

$NBO BNDIDX $END

--Link1--
%Mem=100Gb
%NProcShared=24
%Chk=1.chk
#UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE
#SCF=Tight geom=check guess=read output=wfn

wfn

0 1

1.wfn

--Link1--
%Mem=100Gb
%NProcShared=24
%Chk=1.chk
#UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE
#SCF=Tight geom=check guess=read output=wfx

wfx

0 1

1.wfx