# 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
"Valinomycin"

# 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      2.980     2.984     1.224
C      2.288     3.512     2.400
C      0.808     3.268     2.176
C      2.768     2.832     3.664
C      4.272     3.148     3.956
C      1.920     3.248     4.876
O      0.312     2.208     1.860
O      0.088     4.372     2.440
C     -1.372     4.204     2.396
C     -1.828     4.144     0.920
C     -1.944     5.468     3.040
O     -3.012     3.704     0.768
N     -1.068     4.456    -0.064
C     -1.528     4.340    -1.448
C     -1.924     2.900    -1.676
C     -0.488     4.760    -2.500
C     -0.236     6.276    -2.284
C     -0.916     4.440    -3.876
O     -1.260     1.944    -1.360
O     -3.136     2.784    -2.244
C     -3.612     1.476    -2.624
C     -4.144     0.692    -1.480
C     -4.644     1.652    -3.728
C     -5.836     2.448    -3.208
C     -4.052     2.304    -4.948
O     -4.584    -0.444    -1.732
N     -4.220     1.212    -0.272
C     -4.740     0.408     0.828
C     -3.892    -0.840     0.936
C     -4.764     1.180     2.168
C     -5.716     2.352     2.052
C     -5.176     0.304     3.316
O     -2.664    -0.864     1.020
O     -4.636    -1.964     0.960
C     -3.960    -3.248     1.132
C     -3.076    -3.564    -0.056
C     -5.036    -4.320     1.256
O     -2.132    -4.356     0.092
N     -3.340    -3.036    -1.252
C     -2.516    -3.388    -2.408
C     -1.092    -2.984    -2.112
C     -3.032    -2.732    -3.672
C     -4.476    -3.164    -3.984
C     -2.164    -3.116    -4.872
O     -0.752    -1.904    -1.672
O     -0.224    -3.968    -2.408
C      1.184    -3.656    -2.236
C      1.668    -3.888    -0.860
C      1.960    -4.548    -3.224
C      1.740    -6.008    -3.052
C      1.728    -4.100    -4.652
O      2.860    -3.672    -0.580
N      0.840    -4.248     0.144
C      1.316    -4.260     1.532
C      1.816    -2.844     1.856
C      0.260    -4.728     2.512
C     -0.124    -6.196     2.236
C      0.736    -4.552     3.956
O      1.200    -1.840     1.644
O      3.028    -2.880     2.424
C      3.576    -1.604     2.856
C      4.032    -0.736     1.672
C      4.728    -1.932     3.820
O      4.344     0.436     1.888
N      4.184    -1.340     0.480
C      4.596    -0.492    -0.656
C      3.568     0.616    -0.800
C      4.704    -1.340    -1.928
C      5.744    -2.428    -1.756
C      5.100    -0.452    -3.092
O      2.404     0.468    -0.824
O      4.188     1.796    -0.936
C      3.360     2.956    -1.252
C      2.652     3.492     0.016
C      4.256     3.992    -1.900
C      5.264     4.512    -0.948
C      3.444     5.092    -2.568
O      1.828     4.392    -0.108
H      3.960     3.140     1.356
H      2.476     4.488     2.516
H      2.668     1.848     3.516
H      4.552     2.684     4.796
H      4.388     4.136     4.064
H      4.832     2.828     3.192
H      2.256     2.784     5.696
H      0.964     2.992     4.720
H      1.984     4.240     5.004
H     -1.672     3.372     2.864
H     -2.944     5.416     3.044
H     -1.652     6.268     2.520
H     -1.612     5.544     3.980
H     -0.816     5.416     0.068
H     -2.296     4.968    -1.568
H      0.364     4.244    -2.388
H      0.440     6.600    -2.948
H      0.108     6.428    -1.360
H     -1.092     6.776    -2.408
H     -0.212     4.728    -4.524
H     -1.772     4.920    -4.080
H     -1.060     3.452    -3.960
H     -2.840     0.936    -2.960
H     -4.960     0.744    -4.004
H     -6.508     2.560    -3.936
H     -5.528     3.348    -2.900
H     -6.256     1.960    -2.440
H     -4.756     2.404    -5.652
H     -3.308     1.732    -5.304
H     -3.692     3.204    -4.704
H     -3.296     1.488    -0.016
H     -5.692     0.172     0.632
H     -3.836     1.500     2.352
H     -5.732     2.852     2.920
H     -6.632     2.016     1.844
H     -5.408     2.960     1.324
H     -5.180     0.844     4.160
H     -4.532    -0.452     3.408
H     -6.092    -0.056     3.148
H     -3.380    -3.216     1.948
H     -4.604    -5.216     1.376
H     -5.596    -4.332     0.428
H     -5.616    -4.124     2.044
H     -4.280    -3.288    -1.480
H     -2.560    -4.376    -2.564
H     -3.000    -1.748    -3.512
H     -4.784    -2.712    -4.824
H     -5.076    -2.900    -3.228
H     -4.512    -4.156    -4.108
H     -2.520    -2.672    -5.696
H     -2.180    -4.108    -4.996
H     -1.224    -2.816    -4.716
H      1.328    -2.680    -2.408
H      2.924    -4.416    -3.004
H      2.280    -6.508    -3.732
H      0.772    -6.216    -3.176
H      2.028    -6.280    -2.132
H      2.240    -4.692    -5.276
H      2.036    -3.156    -4.760
H      0.752    -4.160    -4.864
H      0.064    -3.620     0.112
H      2.056    -4.924     1.628
H     -0.556    -4.160     2.388
H     -0.820    -6.492     2.892
H      0.688    -6.776     2.332
H     -0.484    -6.280     1.308
H      0.024    -4.868     4.584
H      0.928    -3.588     4.128
H      1.568    -5.088     4.100
H      2.876    -1.056     3.316
H      5.144    -1.084     4.148
H      5.420    -2.476     3.340
H      4.376    -2.452     4.596
H      4.876    -2.052     0.592
H      5.500    -0.088    -0.496
H      3.816    -1.764    -2.108
H      5.800    -2.972    -2.592
H      5.484    -3.020    -0.992
H      6.636    -2.012    -1.568
H      5.168    -1.004    -3.924
H      5.984    -0.024    -2.904
H      4.408     0.260    -3.224
H      2.628     2.708    -1.888
H      4.768     3.544    -2.632
H      5.836     5.192    -1.404
H      5.836     3.760    -0.624
H      4.804     4.940    -0.168
H      4.064     5.760    -2.984
H      2.876     5.548    -1.884
H      2.860     4.692    -3.276
