# DFT Calculation with the PBE XC-Functional
# Geometry Optimization is done to minimize the energy
# Numerical Frequencies are performe to see de IR spectra
# Analitycal Frequencies do not deliver Absorbance

! UKS PBE TZVP           # Restricted Kohn-Sham Method
! Direct                 # Avoid writting all integrals
! PModel                 # Initial density Guess
! XYZFile                # Type of Coordinates
! TightSCF               # SCF threshold criteria
! PAL8                   # Number of CPU's

! Opt                    # Geometry Optimization Run
! NumFreq                # Alternative Anfreq (no absorbance)

%method
 Grid        2           # Lebedev 110 points (default for SCF iterations)
 FinalGrid   4           # Lebedev 302 points (default for FinalGrid)
end

%output
 Print [ P_Hirshfeld ] 1  # Hirshfeld Charge Population
 Print [ P_Mayer ] 1      # Mayer Bond Orders
end


# Coordinate type     Charge  Multiplicity
* xyz 0 1
C -0.2638 -0.1109 -0.0000
C -1.3682 -0.8722 -0.0000
C -2.6947 -0.2665 -0.0000
C -3.8458 -0.9410 -0.0000
C -1.2885 -2.3550 -0.0000
H -0.3045 0.9856 -0.0000
H 0.7449 -0.5425 -0.0000
H -2.7008 0.8389 -0.0000
H -3.8994 -2.0373 -0.0000
H -4.8166 -0.4284 -0.0000
H -0.2275 -2.7055 -0.0000
H -1.7967 -2.7689 0.9064
H -1.7967 -2.7689 -0.9064
*