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

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

# 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)
7

# 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
"Peptide_AGTV"

# 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
N         -0.51975        0.38288        1.31661
C          0.00000        0.00000        0.00000
C          1.51802        0.00000        0.00000
O          2.12556        0.35735        1.00125
H         -0.26608        1.37506        1.53292
H         -0.34130       -1.03545       -0.21981
C         -0.55082        0.94433       -1.07943
H         -1.66112        0.91721       -1.07670
H         -0.21912        1.98765       -0.88916
H         -0.20729        0.64036       -2.08982
H         -1.56253        0.29985        1.32010
N          2.20412       -0.40799       -1.10380
C          3.65984       -0.41478       -1.13470
C          4.23384       -0.89751       -2.45084
O          3.49210       -1.25952       -3.35237
H          4.02849        0.61880       -0.95661
H          4.03845       -1.07653       -0.32552
H          1.66706       -0.71842       -1.92638
N          5.58870       -0.94837       -2.60321
C          6.26096       -1.39748       -3.82936
C          7.72320       -1.75543       -3.54041
O          8.25728       -1.36414       -2.51174
C          6.87829       -0.59521       -6.25864
C          6.15000       -0.29339       -4.93852
O          4.80932        0.00894       -5.22519
H          6.72025        0.24507       -6.96784
H          6.48420       -1.52517       -6.72076
H          7.97276       -0.68061       -6.10722
H          6.61482        0.63214       -4.53329
H          5.77803       -2.34779       -4.14895
H          4.41760       -0.77946       -5.68583
H          6.15056       -0.69223       -1.77774
N          8.42789       -2.52678       -4.42099
C          9.82919       -2.90935       -4.21555
C         10.42956       -3.51436       -5.48738
O          9.71938       -3.82003       -6.43286
C          9.95197       -3.86577       -2.97882
C          9.14958       -5.16150       -3.18380
C         11.40019       -4.20690       -2.60098
H         10.39793       -1.97095       -4.03146
H          7.93878       -2.83818       -5.27143
H          9.52909       -3.35034       -2.09331
H          8.07972       -4.93284       -3.37324
H          9.20430       -5.79585       -2.27330
H          9.54846       -5.74226       -4.04250
H         11.41504       -4.79404       -1.65771
H         11.98325       -3.27633       -2.43471
H         11.89106       -4.82784       -3.37664
O         11.76574       -3.65666       -5.62417
H         12.39318       -3.32693       -4.96751
