$RunGaus
%mem=28000Mb
%nproc=16
%Chk=pelargonidin.chk
#wb97xd/def2svp  SCF=tight Integral(UltraFineGrid)
#POP=NONE   OPT=(calcFC) #P IOP(6/7=3) GFINPUT
scrf=(solvent=dichloromethane)

pelargonidin optimizacion minimo

1 1
C        0.000000    0.000000    0.000000
C        0.000000    0.000000    1.468579
C        1.238376    0.000000    2.121591
C        2.507712    0.000000    1.322349
C        2.456540    0.000000   -0.011670
C        1.129709    0.000000   -0.711325
C       -1.184713    0.000000    2.214538
C       -1.131050    0.000000    3.613509
C        0.107327    0.000000    4.266522
O        1.292040    0.000000    3.520563
O       -2.298838    0.000000    4.348812
C        0.164823    0.000000    5.765419
H        3.480721    0.000000    1.835430
H        1.087545    0.000000   -1.810517
H       -2.147992    0.000000    1.706589
O        3.624329    0.000000   -0.746973
O       -1.220685    0.000000   -0.643683
C        1.403199    0.000000    6.418431
C        1.456862    0.000000    7.817402
C        0.272149    0.000000    8.563362
C       -0.966227    0.000000    7.910350
C       -1.019890    0.000000    6.511379
H        2.324736    0.000000    5.838182
H        2.420142    0.000000    8.325352
O        0.325046    0.000000    9.942348
H       -1.887764    0.000000    8.490599
H       -1.983170    0.000000    6.003429
H        3.415723    0.000000   -1.670711
H       -1.083456    0.000000   -1.580687
H       -3.041693    0.000000    3.761466
H       -0.555039    0.000000   10.292005

--Link1--
%mem=28000Mb
%nproc=16
%Chk=pelargonidin.chk
#wb97xd/ChkBasis  SCF=tight gfinput Integral(UltraFineGrid)
#P iop(6/7=3) pop=full geom=check guess=read
#freq=NoRaman
scrf=(solvent=dichloromethane)

pelargonidin frequency and population

1 1

--Link1--
%mem=28000Mb
%nproc=16
%Chk=pelargonidin.chk
#wb97xd/ChkBasis  SCF=tight gfinput Integral(UltraFineGrid)
#P iop(6/7=3)  geom=check guess=read
#stable
scrf=(solvent=dichloromethane)

pelargonidin wfn stability

1 1

--Link1--
%mem=28000Mb
%nproc=16
%Chk=pelargonidin.chk
#wb97xd/ChkBasis  SCF=tight gfinput Integral(UltraFineGrid)
#P iop(6/7=3)  geom=check guess=read pop=NBOread
scrf=(solvent=dichloromethane)

pelargonidin NBO analysis

1 1

$NBO BNDIDX RESONANCE $END

--Link1--
%mem=28000Mb
%nproc=16
%Chk=pelargonidin.chk
#wb97xd/ChkBasis  SCF=tight gfinput Integral(UltraFineGrid)
#P iop(6/7=3)  geom=check guess=read  output=wfx
scrf=(solvent=dichloromethane)

pelargonidin wfn analysis

1 1

pelargonidin.wfx