# Name of the theory (B3LYP, SVWN, BOP etc. or HF for the Hartree-Fock)
"B3LYP3"

# Name of the basis set (STO-3G, 6-31Gxx etc.)
"6-31Gxx"

# Type of job and times of optimization (dryrun,energy,gradient,optimize,vibration)
"energy" 0

# Additional calculation (0=off,1=Polarizability,2=Atomic BSSE,4=Raman)
0

# Cube files output (0=off,1=Orbital,2=Density,4=Potential)
0

# File name to load the initial Rho etc, if it exists. (eg ./abc.bin)
""

# Suffix attached to output files (eg "_2nd")
""

# Ghost atoms from #-th to #-th (eg 0 0 for no ghost)
0 0

# Name of the molecule
"H2O+"

# Charge of the molecule (Cation>0, Anion<0)
1

# Spin multiplicity of the molecule (Singlet=1)
2

# Symbol and cartesian coordinate[Ang] of atoms in the molecule
O          0d0            0d0            0.11718625d0
H          0d0            0.75701359d0  -0.46874499d0
H          0d0           -0.75701359d0  -0.46874499d0
