# 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.)
"6-31Gx"

# 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
"Alanine_UFF"

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

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

# Symbol and cartesian coordinate[Ang] of atoms in the molecule
H         -0.34657       -0.50184        0.92940
C          0.00000        0.00000        0.00000
N         -0.54683       -0.72680       -1.14916
H         -0.23177       -1.72392       -1.11873
H         -0.22142       -0.29396       -2.04497
C         -0.53465        1.43389       -0.00000
H         -0.16665        1.98620        0.89101
H         -1.64487        1.42216        0.03179
H         -0.20902        1.97256       -0.91623
C          1.51387        0.00000        0.00000
O          2.14255       -0.53575       -0.90180
O          2.17677        0.59032        1.01759
H          3.14392        0.60239        1.05160
