# 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
"Chignolin_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
N         -7.19999       -1.36111        4.51397
C         -7.34453       -0.87990        3.13855
C         -6.01169       -0.70795        2.44756
O         -4.97495       -0.96192        3.04435
H         -6.64815       -0.67581        5.07987
H         -6.72639       -2.29399        4.52190
H         -8.14890       -1.46253        4.94118
H         -7.95601       -1.60626        2.55942
H         -7.87294        0.09861        3.14604
N         -5.97709       -0.26843        1.15883
C         -4.73780       -0.08852        0.41192
C         -3.85455        0.94285        1.08781
O         -4.29827        2.06500        1.29136
C         -5.03963        0.36264       -1.03337
C         -3.77673        0.49900       -1.85466
C         -2.97114       -0.62325       -2.11799
C         -3.39287        1.75152       -2.36269
C         -1.80313       -0.49263       -2.87477
C         -2.22321        1.87968       -3.11704
C         -1.42520        0.75667       -3.37685
O         -0.29865        0.86573       -4.10861
H         -6.87489       -0.06674        0.69084
H         -4.21677       -1.06870        0.36048
H         -5.70349       -0.37568       -1.52998
H         -5.58621        1.33145       -0.99707
H         -3.24723       -1.59997       -1.74172
H         -3.99525        2.63099       -2.17246
H         -1.19237       -1.36426       -3.07266
H         -1.93963        2.85173       -3.50038
H         -0.00053        1.71183       -4.47186
N         -2.57194        0.62907        1.42520
C         -1.64932        1.56830        2.04360
C         -0.50948        1.84335        1.06896
O          0.19412        0.90560        0.71944
C         -1.14213        0.97592        3.37055
C         -0.21516        1.91246        4.09206
O         -0.64170        3.13362        4.46705
O          0.92432        1.56431        4.35490
H         -2.21977       -0.31390        1.20597
H         -2.18047        2.50829        2.28832
H         -2.01210        0.77167        4.03155
H         -0.62545        0.00927        3.17568
N         -0.27188        3.09169        0.55414
C          0.74263        3.37381       -0.45120
C          2.14769        3.50332        0.12832
O          3.05182        3.80421       -0.63920
C          0.25583        4.69615       -1.05562
C         -0.30599        5.40247        0.15866
C         -1.06529        4.27133        0.84565
H          0.74925        2.60920       -1.25985
H          1.01273        5.26178       -1.64012
H         -0.60646        4.47709       -1.72745
H          0.55694        5.69332        0.80041
H         -0.91671        6.30716       -0.04511
H         -1.13971        4.49488        1.93154
H         -2.07643        4.12842        0.40381
N          2.42130        3.29595        1.45090
C          3.76647        3.42265        2.00974
C          4.68819        2.42047        1.33853
O          5.70613        2.82446        0.79386
C          3.72420        3.24755        3.55128
C          4.94150        3.82001        4.31607
C          6.26118        3.11087        4.17961
O          6.38173        2.09576        3.52067
O          7.33275        3.59775        4.83326
H          1.65188        3.05450        2.08952
H          4.11743        4.46134        1.81443
H          2.87168        3.86559        3.91244
H          3.51499        2.19464        3.83823
H          5.07824        4.88038        4.01245
H          4.69259        3.80899        5.39927
N          4.34315        1.09952        1.27781
C          5.13318        0.08943        0.57548
C          4.49044       -0.29037       -0.75511
O          5.05200       -1.12228       -1.45511
C          5.31094       -1.17464        1.45390
O          4.05666       -1.75488        1.70930
C          6.01192       -0.87503        2.77855
H          3.43722        0.81127        1.67977
H          6.14065        0.49127        0.32781
H          5.94818       -1.89083        0.88222
H          4.21831       -2.71205        1.91801
H          7.00469       -0.41298        2.59341
H          6.16384       -1.81876        3.34395
H          5.38884       -0.20028        3.40051
N          3.33397        0.28882       -1.18934
C          2.69940       -0.04473       -2.44935
C          2.20644       -1.46602       -2.43994
O          2.56299       -2.22925       -3.32508
H          2.87022        1.00748       -0.62124
H          1.81729        0.61488       -2.58736
H          3.40033        0.13895       -3.29289
N          1.34071       -1.86757       -1.46777
C          0.75273       -3.20765       -1.38998
C         -0.51536       -3.19169       -0.53731
O         -0.83370       -2.18015        0.07285
C          1.73822       -4.24841       -0.77647
O          2.06398       -3.86098        0.53492
C          3.02790       -4.47405       -1.56617
H          1.04221       -1.14296       -0.79931
H          0.43153       -3.51076       -2.41131
H          1.20965       -5.23003       -0.76058
H          2.22787       -4.69085        1.05496
H          2.79475       -4.77949       -2.60806
H          3.61497       -5.28750       -1.08930
H          3.66526       -3.56797       -1.56064
N         -1.30535       -4.29978       -0.45746
C         -2.50064       -4.33556        0.37644
C         -2.10524       -4.20138        1.83292
O         -1.38182       -5.04948        2.33829
C         -3.28734       -5.64524        0.16738
C         -3.76781       -5.78426       -1.25121
C         -3.37234       -6.76481       -2.15558
C         -4.67818       -4.99012       -1.92768
N         -3.99632       -6.58487       -3.34133
C         -4.78665       -5.50723       -3.19497
C         -5.41721       -3.87233       -1.53033
C         -5.62843       -4.94063       -4.15091
C         -6.27614       -3.28217       -2.47470
C         -6.37956       -3.81179       -3.77891
H         -1.05468       -5.13088       -1.01425
H         -3.15652       -3.48852        0.08881
H         -2.62895       -6.50538        0.42129
H         -4.17209       -5.67536        0.83976
H         -2.66462       -7.55967       -1.95911
H         -3.88513       -7.17120       -4.19825
H         -5.34588       -3.46758       -0.53021
H         -5.70465       -5.35681       -5.14708
H         -6.86480       -2.41752       -2.19925
H         -7.04452       -3.34858       -4.49612
N         -2.53318       -3.13566        2.56425
C         -2.17640       -2.93402        3.95537
C         -2.74134       -4.02753        4.81444
O         -2.00031       -4.73402        5.47883
O         -4.07225       -4.22877        4.85832
H         -3.12095       -2.42363        2.11038
H         -1.06937       -2.88412        4.05150
H         -2.59610       -1.96733        4.30774
