dft
  xc LDA
  maxsub 5
end
  #xc GGA_X_PBE .75 GGA_C_PBE 1. HF_X .25

geometry
he 0. 0 0
end
# water*5
geometry
  units angstrom
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end


geometry
  Be 0 0 0
  Be 0 0 5
  Be 0 0 10
  Be 0 0 15
  Be 0 0 20
end


# water dimer
geometry
  units angstrom
  O -0.04537298   1.27083455    0.00000000
  H  0.11541692   1.82777013    0.77758805
  H  0.11541692   1.82777013   -0.77758805
  O -0.10561006  -0.47346262    0.00000000
  H -0.09896558  -1.45781563    0.00000000
  H  0.84226145  -1.68923759    0.00000000
end




# water*1
geometry
  O  0.0    0.0 0.0
  H  1.4375 0.0 1.15
  H -1.4375 0.0 1.15
end




geometry units angstrom
  C       0.00000000    -6.57066292     0.73848372
  C       0.00000000    -6.60225812    -0.65456736
  C       0.00000000    -5.43007368    -1.40076891
  C       0.00000000    -5.36330799     1.42585428
  C       0.00000000    -4.22967955    -0.71079219
  C       0.00000000    -4.19990875     0.67670900
  C       0.00000000    -2.80646371    -1.15976897
  C       0.00000000    -2.75378679     1.05397939
  N       0.00000000    -1.94216336     0.02203868
  N       0.00000000    -2.46973319    -2.40807441
  C       0.00000000    -1.13722934    -2.84316810
  C       0.00000000    -0.70829944    -4.17971422
  C       0.00000000     0.70829944    -4.17971422
  C       0.00000000    -1.42548100    -5.42108270
  C       0.00000000     1.42548100    -5.42108270
  C       0.00000000    -0.72166760    -6.57094565
  C       0.00000000     0.72166760    -6.57094565
  C       0.00000000     1.13722934    -2.84316810
  N       0.00000000     0.00000000    -2.05529773
  N       0.00000000     2.46973319    -2.40807441
  C       0.00000000     2.80646371    -1.15976897
  C       0.00000000     4.22967955    -0.71079219
  C       0.00000000     4.19990875     0.67670900
  C       0.00000000     5.43007368    -1.40076891
  C       0.00000000     5.36330799     1.42585428
  C       0.00000000     6.60225812    -0.65456736
  C       0.00000000     6.57066292     0.73848372
  C       0.00000000     2.75378679     1.05397939
  N       0.00000000     1.94216336     0.02203868
  N       0.00000000     2.41651496     2.44066365
  C       0.00000000     1.17102097     2.79221677
  C       0.00000000     0.69578802     4.21229953
  C       0.00000000     1.41225139     5.39603157
  C       0.00000000    -0.69578802     4.21229953
  C       0.00000000     0.69615018     6.58758069
  C       0.00000000    -0.69615018     6.58758069
  C       0.00000000    -1.41225139     5.39603157
  C       0.00000000    -1.17102097     2.79221677
  N       0.00000000     0.00000000     2.01190406
  N       0.00000000    -2.41651496     2.44066365
  H       0.00000000    -7.50221102     1.29023128
  H       0.00000000    -7.55905069    -1.16215824
  H       0.00000000    -5.45391076    -2.48342941
  H       0.00000000    -5.33214541     2.50849953
  H       0.00000000    -2.50817646    -5.41401885
  H       0.00000000     2.50817646    -5.41401885
  H       0.00000000    -1.23255280    -7.52549328
  H       0.00000000     1.23255280    -7.52549328
  H       0.00000000     0.00000000    -1.03062531
  H       0.00000000     5.45391076    -2.48342941
  H       0.00000000     5.33214541     2.50849953
  H       0.00000000     7.55905069    -1.16215824
  H       0.00000000     7.50221102     1.29023128
  H       0.00000000     2.49546971     5.38908289
  H       0.00000000     1.22750464     7.53136911
  H       0.00000000    -1.22750464     7.53136911
  H       0.00000000    -2.49546971     5.38908289
  H       0.00000000     0.00000000     0.99326200
end


#GGA_XC_HCTH_120

geometry
  ne 0 0 0
end

geometry
  Zn 0 0 0
end

#Jacob toluene
geometry
 C       0.016176   0.361483   2.280364
 C      -0.002845  -2.282501   2.284741
 C      -0.013637  -3.615233   0.000000
 C      -0.002845  -2.282501  -2.284741
 C       0.016176   0.361483  -2.280364
 C       0.019549   1.723708   0.000000
 C      -0.018082   4.583929   0.000000
 H       0.031955   1.382457   4.062369
 H      -0.001328  -3.298665   4.067518
 H      -0.022277  -5.666514   0.000000
 H      -0.001328  -3.298665  -4.067518
 H       0.031955   1.382457  -4.062369
 H      -1.962607   5.312185   0.000000
 H       0.924974   5.353492   1.674256
 H       0.924974   5.353492  -1.674256
end









geometry
  units atomic
  eprec 1e-7
  li 0 0 0
  h  0 0 3.015
end


#  nopen 1
#  charge 1









geometry 
  units angstrom
  eprec 1e-5
  si 0 0 0
  o  0 0 1.497
end

#Jacob toluene
geometry
 C       0.016176   0.361483   2.280364
 C      -0.002845  -2.282501   2.284741
 C      -0.013637  -3.615233   0.000000
 C      -0.002845  -2.282501  -2.284741
 C       0.016176   0.361483  -2.280364
 C       0.019549   1.723708   0.000000
 C      -0.018082   4.583929   0.000000
 H       0.031955   1.382457   4.062369
 H      -0.001328  -3.298665   4.067518
 H      -0.022277  -5.666514   0.000000
 H      -0.001328  -3.298665  -4.067518
 H       0.031955   1.382457  -4.062369
 H      -1.962607   5.312185   0.000000
 H       0.924974   5.353492   1.674256
 H       0.924974   5.353492  -1.674256
end

# nh3 planar  HF -56.21761126
geometry
  units angstrom
    n    0.00000000     0.00000000    -0.10626291
    h    0.00000000    -0.85288345    -0.59826899
    h    0.00000000     0.85288345    -0.59826899
    h    0.00000000     0.00000000     0.87853682
end

# nh3 pyramidal  HF -56.22520427
geometry
  units angstrom
    n     0.00000000     0.00000000     0.01177161
    h     0.65833757     0.65833757    -0.35033403
    h     0.24096828    -0.89930585    -0.35033403
    h    -0.89930585     0.24096828    -0.35033403
end





# cytosine dimer for Sekino
geometry
  units angstrom
  H   2.12463854     1.70188069    -1.38610952
  H   -3.23295934     1.69342623     0.47641891
  H   -2.26445415     1.69668213     1.95185410
  H   -2.05589366     1.69863264    -1.76964073
  H    0.22467961     1.70095283    -2.82770064
  H   -2.12463909    -1.69837138     1.38610899
  H    3.23296127    -1.70569692    -0.47641706
  H    2.26445518    -1.70319282    -1.95185311
  H    2.05589391    -1.70018333     1.76964096
  H   -0.22468003    -1.69826352     2.82770023
  C   1.15231868     1.70044276     0.43750993
  C  -1.16469474     1.69969004     0.25963531
  C  -1.14698144     1.69859730    -1.16654510
  C   0.08134323     1.70007399    -1.74393572
  C  -1.15231874    -1.70005345    -0.43750999
  C   1.16469480    -1.70002072    -0.25963526
  C   1.14698177    -1.70068799     1.16654541
  C  -0.08134333    -1.69942468     1.74393562
  N   1.18722048     1.70101377    -0.98184363
  N  -0.07878303     1.70014261     0.99488020
  N  -2.32904107     1.70092840     0.93594615
  N  -1.18722079    -1.69906446     0.98184334
  N   0.07878303    -1.70013330    -0.99488020
  N   2.32904070    -1.69861909    -0.93594650
  O   2.20383984     1.70004181     1.05300682
  O  -2.20383970    -1.70097249    -1.05300668  
end






# D6h benzene at 6-31g* SCF =m
geometry
  C  0.00000000    2.61951159     0.00000000
  C  0.00000000   -2.61951159     0.00000000
  C  2.26854281    1.30974042     0.00000000
  C -2.26854281    1.30974042     0.00000000
  C  2.26854281   -1.30974042     0.00000000
  C -2.26854281   -1.30974042     0.00000000
  H  0.00000000    4.65209154     0.00000000
  H  0.00000000   -4.65209154     0.00000000
  H  4.02886772    2.32598919     0.00000000
  H -4.02886772    2.32598919     0.00000000
  H  4.02886772   -2.32598919     0.00000000
  H -4.02886772   -2.32598919     0.00000000
end




geometry
  units angstrom
  eprec 1e-4
  N 0 0 0
  N 0 0 1
end



geometry
  I 0 0 0
end







geometry
  Na 0 0 0
end






# (LiF)*32 cube
geometry
F         15.21608       15.21608       11.41206
F         15.21608       15.21608        3.80402
F         15.21608       19.02010        7.60804
F         15.21608       22.82412       11.41206
F         19.02010       15.21608        7.60804
F         19.02010       19.02010       11.41206
F         22.82412       15.21608       11.41206
F         15.21608       19.02010        0.00000
F         15.21608       22.82412        3.80402
F         15.21608       26.62814        7.60804
F         19.02010       15.21608        0.00000
F         19.02010       19.02010        3.80402
F         19.02010       22.82412        7.60804
F         19.02010       26.62814       11.41206
F         22.82412       15.21608        3.80402
F         22.82412       19.02010        7.60804
F         22.82412       22.82412       11.41206
F         26.62814       15.21608        7.60804
F         26.62814       19.02010       11.41206
F         15.21608       26.62814        0.00000
F         19.02010       22.82412        0.00000
F         19.02010       26.62814        3.80402
F         22.82412       19.02010        0.00000
F         22.82412       22.82412        3.80402
F         22.82412       26.62814        7.60804
F         26.62814       15.21608        0.00000
F         26.62814       19.02010        3.80402
F         26.62814       22.82412        7.60804
F         26.62814       26.62814       11.41206
F         22.82412       26.62814        0.00000
F         26.62814       22.82412        0.00000
F         26.62814       26.62814        3.80402
Li        15.21608       15.21608        7.60804
Li        15.21608       19.02010       11.41206
Li        19.02010       15.21608       11.41206
Li        15.21608       15.21608        0.00000
Li        15.21608       19.02010        3.80402
Li        15.21608       22.82412        7.60804
Li        15.21608       26.62814       11.41206
Li        19.02010       15.21608        3.80402
Li        19.02010       19.02010        7.60804
Li        19.02010       22.82412       11.41206
Li        22.82412       15.21608        7.60804
Li        22.82412       19.02010       11.41206
Li        26.62814       15.21608       11.41206
Li        15.21608       22.82412        0.00000
Li        15.21608       26.62814        3.80402
Li        19.02010       19.02010        0.00000
Li        19.02010       22.82412        3.80402
Li        19.02010       26.62814        7.60804
Li        22.82412       15.21608        0.00000
Li        22.82412       19.02010        3.80402
Li        22.82412       22.82412        7.60804
Li        22.82412       26.62814       11.41206
Li        26.62814       15.21608        3.80402
Li        26.62814       19.02010        7.60804
Li        26.62814       22.82412       11.41206
Li        19.02010       26.62814        0.00000
Li        22.82412       22.82412        0.00000
Li        22.82412       26.62814        3.80402
Li        26.62814       19.02010        0.00000
Li        26.62814       22.82412        3.80402
Li        26.62814       26.62814        7.60804
Li        26.62814       26.62814        0.00000
end

#(LiF)256 cube
geometry
F    0.000000     0.000000    26.628140
F    0.000000     0.000000    19.020100
F    0.000000     3.804020    22.824120
F    0.000000     7.608040    26.628140
F    3.804020     0.000000    22.824120
F    3.804020     3.804020    26.628140
F    7.608040     0.000000    26.628140
F    0.000000     0.000000    11.412060
F    0.000000     3.804020    15.216080
F    0.000000     7.608040    19.020100
F    0.000000    11.412060    22.824120
F    0.000000    15.216080    26.628140
F    3.804020     0.000000    15.216080
F    3.804020     3.804020    19.020100
F    3.804020     7.608040    22.824120
F    3.804020    11.412060    26.628140
F    7.608040     0.000000    19.020100
F    7.608040     3.804020    22.824120
F    7.608040     7.608040    26.628140
F   11.412060     0.000000    22.824120
F   11.412060     3.804020    26.628140
F   15.216080     0.000000    26.628140
F    0.000000     0.000000     3.804020
F    0.000000     3.804020     7.608040
F    0.000000     7.608040    11.412060
F    0.000000    11.412060    15.216080
F    0.000000    15.216080    19.020100
F    0.000000    19.020100    22.824120
F    0.000000    22.824120    26.628140
F    3.804020     0.000000     7.608040
F    3.804020     3.804020    11.412060
F    3.804020     7.608040    15.216080
F    3.804020    11.412060    19.020100
F    3.804020    15.216080    22.824120
F    3.804020    19.020100    26.628140
F    7.608040     0.000000    11.412060
F    7.608040     3.804020    15.216080
F    7.608040     7.608040    19.020100
F    7.608040    11.412060    22.824120
F    7.608040    15.216080    26.628140
F   11.412060     0.000000    15.216080
F   11.412060     3.804020    19.020100
F   11.412060     7.608040    22.824120
F   11.412060    11.412060    26.628140
F   15.216080     0.000000    19.020100
F   15.216080     3.804020    22.824120
F   15.216080     7.608040    26.628140
F   19.020100     0.000000    22.824120
F   19.020100     3.804020    26.628140
F   22.824120     0.000000    26.628140
F    0.000000     3.804020     0.000000
F    0.000000     7.608040     3.804020
F    0.000000    11.412060     7.608040
F    0.000000    15.216080    11.412060
F    0.000000    19.020100    15.216080
F    0.000000    22.824120    19.020100
F    0.000000    26.628140    22.824120
F    3.804020     0.000000     0.000000
F    3.804020     3.804020     3.804020
F    3.804020     7.608040     7.608040
F    3.804020    11.412060    11.412060
F    3.804020    15.216080    15.216080
F    3.804020    19.020100    19.020100
F    3.804020    22.824120    22.824120
F    3.804020    26.628140    26.628140
F    7.608040     0.000000     3.804020
F    7.608040     3.804020     7.608040
F    7.608040     7.608040    11.412060
F    7.608040    11.412060    15.216080
F    7.608040    15.216080    19.020100
F    7.608040    19.020100    22.824120
F    7.608040    22.824120    26.628140
F   11.412060     0.000000     7.608040
F   11.412060     3.804020    11.412060
F   11.412060     7.608040    15.216080
F   11.412060    11.412060    19.020100
F   11.412060    15.216080    22.824120
F   11.412060    19.020100    26.628140
F   15.216080     0.000000    11.412060
F   15.216080     3.804020    15.216080
F   15.216080     7.608040    19.020100
F   15.216080    11.412060    22.824120
F   15.216080    15.216080    26.628140
F   19.020100     0.000000    15.216080
F   19.020100     3.804020    19.020100
F   19.020100     7.608040    22.824120
F   19.020100    11.412060    26.628140
F   22.824120     0.000000    19.020100
F   22.824120     3.804020    22.824120
F   22.824120     7.608040    26.628140
F   26.628140     0.000000    22.824120
F   26.628140     3.804020    26.628140
F    0.000000    11.412060     0.000000
F    0.000000    15.216080     3.804020
F    0.000000    19.020100     7.608040
F    0.000000    22.824120    11.412060
F    0.000000    26.628140    15.216080
F    3.804020     7.608040     0.000000
F    3.804020    11.412060     3.804020
F    3.804020    15.216080     7.608040
 F    3.804020    19.020100    11.412060
 F    3.804020    22.824120    15.216080
 F    3.804020    26.628140    19.020100
 F    7.608040     3.804020     0.000000
 F    7.608040     7.608040     3.804020
 F    7.608040    11.412060     7.608040
 F    7.608040    15.216080    11.412060
 F    7.608040    19.020100    15.216080
 F    7.608040    22.824120    19.020100
 F    7.608040    26.628140    22.824120
 F   11.412060     0.000000     0.000000
 F   11.412060     3.804020     3.804020
 F   11.412060     7.608040     7.608040
 F   11.412060    11.412060    11.412060
 F   11.412060    15.216080    15.216080
 F   11.412060    19.020100    19.020100
 F   11.412060    22.824120    22.824120
 F   11.412060    26.628140    26.628140
 F   15.216080     0.000000     3.804020
 F   15.216080     3.804020     7.608040
 F   15.216080     7.608040    11.412060
 F   15.216080    11.412060    15.216080
 F   15.216080    15.216080    19.020100
 F   15.216080    19.020100    22.824120
 F   15.216080    22.824120    26.628140
 F   19.020100     0.000000     7.608040
 F   19.020100     3.804020    11.412060
 F   19.020100     7.608040    15.216080
 F   19.020100    11.412060    19.020100
 F   19.020100    15.216080    22.824120
 F   19.020100    19.020100    26.628140
 F   22.824120     0.000000    11.412060
 F   22.824120     3.804020    15.216080
 F   22.824120     7.608040    19.020100
 F   22.824120    11.412060    22.824120
 F   22.824120    15.216080    26.628140
 F   26.628140     0.000000    15.216080
 F   26.628140     3.804020    19.020100
 F   26.628140     7.608040    22.824120
 F   26.628140    11.412060    26.628140
 F    0.000000    19.020100     0.000000
 F    0.000000    22.824120     3.804020
 F    0.000000    26.628140     7.608040
 F    3.804020    15.216080     0.000000
 F    3.804020    19.020100     3.804020
 F    3.804020    22.824120     7.608040
 F    3.804020    26.628140    11.412060
 F    7.608040    11.412060     0.000000
 F    7.608040    15.216080     3.804020
 F    7.608040    19.020100     7.608040
 F    7.608040    22.824120    11.412060
 F    7.608040    26.628140    15.216080
 F   11.412060     7.608040     0.000000
 F   11.412060    11.412060     3.804020
 F   11.412060    15.216080     7.608040
 F   11.412060    19.020100    11.412060
 F   11.412060    22.824120    15.216080
 F   11.412060    26.628140    19.020100
 F   15.216080     3.804020     0.000000
 F   15.216080     7.608040     3.804020
 F   15.216080    11.412060     7.608040
 F   15.216080    15.216080    11.412060
 F   15.216080    19.020100    15.216080
 F   15.216080    22.824120    19.020100
 F   15.216080    26.628140    22.824120
 F   19.020100     0.000000     0.000000
 F   19.020100     3.804020     3.804020
 F   19.020100     7.608040     7.608040
 F   19.020100    11.412060    11.412060
 F   19.020100    15.216080    15.216080
 F   19.020100    19.020100    19.020100
 F   19.020100    22.824120    22.824120
 F   19.020100    26.628140    26.628140
 F   22.824120     0.000000     3.804020
 F   22.824120     3.804020     7.608040
 F   22.824120     7.608040    11.412060
 F   22.824120    11.412060    15.216080
 F   22.824120    15.216080    19.020100
 F   22.824120    19.020100    22.824120
 F   22.824120    22.824120    26.628140
 F   26.628140     0.000000     7.608040
 F   26.628140     3.804020    11.412060
 F   26.628140     7.608040    15.216080
 F   26.628140    11.412060    19.020100
 F   26.628140    15.216080    22.824120
 F   26.628140    19.020100    26.628140
 F    0.000000    26.628140     0.000000
 F    3.804020    22.824120     0.000000
 F    3.804020    26.628140     3.804020
 F    7.608040    19.020100     0.000000
 F    7.608040    22.824120     3.804020
 F    7.608040    26.628140     7.608040
 F   11.412060    15.216080     0.000000
 F   11.412060    19.020100     3.804020
 F   11.412060    22.824120     7.608040
 F   11.412060    26.628140    11.412060
 F   15.216080    11.412060     0.000000
 F   15.216080    15.216080     3.804020
 F   15.216080    19.020100     7.608040
 F   15.216080    22.824120    11.412060
 F   15.216080    26.628140    15.216080
 F   19.020100     7.608040     0.000000
 F   19.020100    11.412060     3.804020
 F   19.020100    15.216080     7.608040
 F   19.020100    19.020100    11.412060
 F   19.020100    22.824120    15.216080
 F   19.020100    26.628140    19.020100
 F   22.824120     3.804020     0.000000
 F   22.824120     7.608040     3.804020
 F   22.824120    11.412060     7.608040
 F   22.824120    15.216080    11.412060
 F   22.824120    19.020100    15.216080
 F   22.824120    22.824120    19.020100
 F   22.824120    26.628140    22.824120
 F   26.628140     0.000000     0.000000
 F   26.628140     3.804020     3.804020
 F   26.628140     7.608040     7.608040
 F   26.628140    11.412060    11.412060
 F   26.628140    15.216080    15.216080
 F   26.628140    19.020100    19.020100
 F   26.628140    22.824120    22.824120
 F   26.628140    26.628140    26.628140
 F    7.608040    26.628140     0.000000
 F   11.412060    22.824120     0.000000
 F   11.412060    26.628140     3.804020
 F   15.216080    19.020100     0.000000
 F   15.216080    22.824120     3.804020
 F   15.216080    26.628140     7.608040
 F   19.020100    15.216080     0.000000
 F   19.020100    19.020100     3.804020
 F   19.020100    22.824120     7.608040
 F   19.020100    26.628140    11.412060
 F   22.824120    11.412060     0.000000
 F   22.824120    15.216080     3.804020
 F   22.824120    19.020100     7.608040
 F   22.824120    22.824120    11.412060
 F   22.824120    26.628140    15.216080
 F   26.628140     7.608040     0.000000
 F   26.628140    11.412060     3.804020
 F   26.628140    15.216080     7.608040
 F   26.628140    19.020100    11.412060
 F   26.628140    22.824120    15.216080
 F   26.628140    26.628140    19.020100
 F   15.216080    26.628140     0.000000
 F   19.020100    22.824120     0.000000
 F   19.020100    26.628140     3.804020
 F   22.824120    19.020100     0.000000
 F   22.824120    22.824120     3.804020
 F   22.824120    26.628140     7.608040
 F   26.628140    15.216080     0.000000
 F   26.628140    19.020100     3.804020
 F   26.628140    22.824120     7.608040
 F   26.628140    26.628140    11.412060
 F   22.824120    26.628140     0.000000
 F   26.628140    22.824120     0.000000
 F   26.628140    26.628140     3.804020
Li    0.000000     0.000000    22.824120
Li    0.000000     3.804020    26.628140
Li    3.804020     0.000000    26.628140
Li    0.000000     0.000000    15.216080
Li    0.000000     3.804020    19.020100
Li    0.000000     7.608040    22.824120
Li    0.000000    11.412060    26.628140
Li    3.804020     0.000000    19.020100
Li    3.804020     3.804020    22.824120
Li    3.804020     7.608040    26.628140
Li    7.608040     0.000000    22.824120
Li    7.608040     3.804020    26.628140
Li   11.412060     0.000000    26.628140
Li    0.000000     0.000000     7.608040
Li    0.000000     3.804020    11.412060
Li    0.000000     7.608040    15.216080
Li    0.000000    11.412060    19.020100
Li    0.000000    15.216080    22.824120
Li    0.000000    19.020100    26.628140
Li    3.804020     0.000000    11.412060
Li    3.804020     3.804020    15.216080
Li    3.804020     7.608040    19.020100
Li    3.804020    11.412060    22.824120
Li    3.804020    15.216080    26.628140
Li    7.608040     0.000000    15.216080
Li    7.608040     3.804020    19.020100
Li    7.608040     7.608040    22.824120
Li    7.608040    11.412060    26.628140
Li   11.412060     0.000000    19.020100
Li   11.412060     3.804020    22.824120
Li   11.412060     7.608040    26.628140
Li   15.216080     0.000000    22.824120
Li   15.216080     3.804020    26.628140
Li   19.020100     0.000000    26.628140
Li    0.000000     0.000000     0.000000
Li    0.000000     3.804020     3.804020
Li    0.000000     7.608040     7.608040
Li    0.000000    11.412060    11.412060
Li    0.000000    15.216080    15.216080
Li    0.000000    19.020100    19.020100
Li    0.000000    22.824120    22.824120
Li    0.000000    26.628140    26.628140
Li    3.804020     0.000000     3.804020
Li    3.804020     3.804020     7.608040
Li    3.804020     7.608040    11.412060
Li    3.804020    11.412060    15.216080
Li    3.804020    15.216080    19.020100
Li    3.804020    19.020100    22.824120
Li    3.804020    22.824120    26.628140
Li    7.608040     0.000000     7.608040
Li    7.608040     3.804020    11.412060
Li    7.608040     7.608040    15.216080
Li    7.608040    11.412060    19.020100
Li    7.608040    15.216080    22.824120
Li    7.608040    19.020100    26.628140
Li   11.412060     0.000000    11.412060
Li   11.412060     3.804020    15.216080
Li   11.412060     7.608040    19.020100
Li   11.412060    11.412060    22.824120
Li   11.412060    15.216080    26.628140
Li   15.216080     0.000000    15.216080
Li   15.216080     3.804020    19.020100
Li   15.216080     7.608040    22.824120
Li   15.216080    11.412060    26.628140
Li   19.020100     0.000000    19.020100
Li   19.020100     3.804020    22.824120
Li   19.020100     7.608040    26.628140
Li   22.824120     0.000000    22.824120
Li   22.824120     3.804020    26.628140
Li   26.628140     0.000000    26.628140
Li    0.000000     7.608040     0.000000
Li    0.000000    11.412060     3.804020
Li    0.000000    15.216080     7.608040
Li    0.000000    19.020100    11.412060
Li    0.000000    22.824120    15.216080
Li    0.000000    26.628140    19.020100
Li    3.804020     3.804020     0.000000
Li    3.804020     7.608040     3.804020
Li    3.804020    11.412060     7.608040
Li    3.804020    15.216080    11.412060
Li    3.804020    19.020100    15.216080
Li    3.804020    22.824120    19.020100
Li    3.804020    26.628140    22.824120
Li    7.608040     0.000000     0.000000
Li    7.608040     3.804020     3.804020
Li    7.608040     7.608040     7.608040
Li    7.608040    11.412060    11.412060
Li    7.608040    15.216080    15.216080
Li    7.608040    19.020100    19.020100
Li    7.608040    22.824120    22.824120
Li    7.608040    26.628140    26.628140
Li   11.412060     0.000000     3.804020
Li   11.412060     3.804020     7.608040
Li   11.412060     7.608040    11.412060
Li   11.412060    11.412060    15.216080
Li   11.412060    15.216080    19.020100
Li   11.412060    19.020100    22.824120
Li   11.412060    22.824120    26.628140
Li   15.216080     0.000000     7.608040
Li   15.216080     3.804020    11.412060
Li   15.216080     7.608040    15.216080
Li   15.216080    11.412060    19.020100
Li   15.216080    15.216080    22.824120
Li   15.216080    19.020100    26.628140
Li   19.020100     0.000000    11.412060
Li   19.020100     3.804020    15.216080
Li   19.020100     7.608040    19.020100
Li   19.020100    11.412060    22.824120
Li   19.020100    15.216080    26.628140
Li   22.824120     0.000000    15.216080
Li   22.824120     3.804020    19.020100
Li   22.824120     7.608040    22.824120
Li   22.824120    11.412060    26.628140
Li   26.628140     0.000000    19.020100
Li   26.628140     3.804020    22.824120
Li   26.628140     7.608040    26.628140
Li    0.000000    15.216080     0.000000
Li    0.000000    19.020100     3.804020
Li    0.000000    22.824120     7.608040
Li    0.000000    26.628140    11.412060
Li    3.804020    11.412060     0.000000
Li    3.804020    15.216080     3.804020
Li    3.804020    19.020100     7.608040
Li    3.804020    22.824120    11.412060
Li    3.804020    26.628140    15.216080
Li    7.608040     7.608040     0.000000
Li    7.608040    11.412060     3.804020
Li    7.608040    15.216080     7.608040
Li    7.608040    19.020100    11.412060
Li    7.608040    22.824120    15.216080
Li    7.608040    26.628140    19.020100
Li   11.412060     3.804020     0.000000
Li   11.412060     7.608040     3.804020
Li   11.412060    11.412060     7.608040
Li   11.412060    15.216080    11.412060
Li   11.412060    19.020100    15.216080
Li   11.412060    22.824120    19.020100
Li   11.412060    26.628140    22.824120
Li   15.216080     0.000000     0.000000
Li   15.216080     3.804020     3.804020
Li   15.216080     7.608040     7.608040
Li   15.216080    11.412060    11.412060
Li   15.216080    15.216080    15.216080
Li   15.216080    19.020100    19.020100
Li   15.216080    22.824120    22.824120
Li   15.216080    26.628140    26.628140
Li   19.020100     0.000000     3.804020
Li   19.020100     3.804020     7.608040
Li   19.020100     7.608040    11.412060
Li   19.020100    11.412060    15.216080
Li   19.020100    15.216080    19.020100
Li   19.020100    19.020100    22.824120
Li   19.020100    22.824120    26.628140
Li   22.824120     0.000000     7.608040
Li   22.824120     3.804020    11.412060
Li   22.824120     7.608040    15.216080
Li   22.824120    11.412060    19.020100
Li   22.824120    15.216080    22.824120
Li   22.824120    19.020100    26.628140
Li   26.628140     0.000000    11.412060
Li   26.628140     3.804020    15.216080
Li   26.628140     7.608040    19.020100
Li   26.628140    11.412060    22.824120
Li   26.628140    15.216080    26.628140
Li    0.000000    22.824120     0.000000
Li    0.000000    26.628140     3.804020
Li    3.804020    19.020100     0.000000
Li    3.804020    22.824120     3.804020
Li    3.804020    26.628140     7.608040
Li    7.608040    15.216080     0.000000
Li    7.608040    19.020100     3.804020
Li    7.608040    22.824120     7.608040
Li    7.608040    26.628140    11.412060
Li   11.412060    11.412060     0.000000
Li   11.412060    15.216080     3.804020
Li   11.412060    19.020100     7.608040
Li   11.412060    22.824120    11.412060
Li   11.412060    26.628140    15.216080
Li   15.216080     7.608040     0.000000
Li   15.216080    11.412060     3.804020
Li   15.216080    15.216080     7.608040
Li   15.216080    19.020100    11.412060
Li   15.216080    22.824120    15.216080
Li   15.216080    26.628140    19.020100
Li   19.020100     3.804020     0.000000
Li   19.020100     7.608040     3.804020
Li   19.020100    11.412060     7.608040
Li   19.020100    15.216080    11.412060
Li   19.020100    19.020100    15.216080
Li   19.020100    22.824120    19.020100
Li   19.020100    26.628140    22.824120
Li   22.824120     0.000000     0.000000
Li   22.824120     3.804020     3.804020
Li   22.824120     7.608040     7.608040
Li   22.824120    11.412060    11.412060
Li   22.824120    15.216080    15.216080
Li   22.824120    19.020100    19.020100
Li   22.824120    22.824120    22.824120
Li   22.824120    26.628140    26.628140
Li   26.628140     0.000000     3.804020
Li   26.628140     3.804020     7.608040
Li   26.628140     7.608040    11.412060
Li   26.628140    11.412060    15.216080
Li   26.628140    15.216080    19.020100
Li   26.628140    19.020100    22.824120
Li   26.628140    22.824120    26.628140
Li    3.804020    26.628140     0.000000
Li    7.608040    22.824120     0.000000
Li    7.608040    26.628140     3.804020
Li   11.412060    19.020100     0.000000
Li   11.412060    22.824120     3.804020
Li   11.412060    26.628140     7.608040
Li   15.216080    15.216080     0.000000
Li   15.216080    19.020100     3.804020
Li   15.216080    22.824120     7.608040
Li   15.216080    26.628140    11.412060
Li   19.020100    11.412060     0.000000
Li   19.020100    15.216080     3.804020
Li   19.020100    19.020100     7.608040
Li   19.020100    22.824120    11.412060
Li   19.020100    26.628140    15.216080
Li   22.824120     7.608040     0.000000
Li   22.824120    11.412060     3.804020
Li   22.824120    15.216080     7.608040
Li   22.824120    19.020100    11.412060
Li   22.824120    22.824120    15.216080
Li   22.824120    26.628140    19.020100
Li   26.628140     3.804020     0.000000
Li   26.628140     7.608040     3.804020
Li   26.628140    11.412060     7.608040
Li   26.628140    15.216080    11.412060
Li   26.628140    19.020100    15.216080
Li   26.628140    22.824120    19.020100
Li   26.628140    26.628140    22.824120
Li   11.412060    26.628140     0.000000
Li   15.216080    22.824120     0.000000
Li   15.216080    26.628140     3.804020
Li   19.020100    19.020100     0.000000
Li   19.020100    22.824120     3.804020
Li   19.020100    26.628140     7.608040
Li   22.824120    15.216080     0.000000
Li   22.824120    19.020100     3.804020
Li   22.824120    22.824120     7.608040
Li   22.824120    26.628140    11.412060
Li   26.628140    11.412060     0.000000
Li   26.628140    15.216080     3.804020
Li   26.628140    19.020100     7.608040
Li   26.628140    22.824120    11.412060
Li   26.628140    26.628140    15.216080
Li   19.020100    26.628140     0.000000
Li   22.824120    22.824120     0.000000
Li   22.824120    26.628140     3.804020
Li   26.628140    19.020100     0.000000
Li   26.628140    22.824120     3.804020
Li   26.628140    26.628140     7.608040
Li   26.628140    26.628140     0.000000
end




geometry
  eprec 1e-6
  Li 0 0 0
  Li 0 0 3
end



# Lithium atom
geometry
  eprec 1e-6
  Li 0 0 0
end


geometry
  Ne 0 0 0
end


geometry
  Be 0 0 0
  Be 0 0 5
  Be 0 0 10
  Be 0 0 15
  Be 0 0 20
end



geometry
  h 0 0 0
  f 0 0 1.0
end







# water dimer
geometry
  units angstrom
  O -0.04537298   1.27083455    0.00000000
  H  0.11541692   1.82777013    0.77758805
  H  0.11541692   1.82777013   -0.77758805
  O -0.10561006  -0.47346262    0.00000000
  H -0.09896558  -1.45781563    0.00000000
  H  0.84226145  -1.68923759    0.00000000
end














geometry
  li 0 0 0
  f  0 0 2.5
end

geometry
  units angstrom
  eprec 1e-5
  N 0 0 0
  N 0 0 1
end





geometry
  units atomic
  he 0 0 0
  he 4 0 0
  he 0 4 0
  he 0 0 4
  he 4 4 0
  he 4 0 4
  he 0 4 4
  he 4 4 4
end


geometry
  units angstrom
  h 0 0 0
  f 0 0 1.2
end






# D6h benzene at 6-31g* SCF =m
geometry
  C  0.00000000    2.61951159     0.00000000
  C  0.00000000   -2.61951159     0.00000000
  C  2.26854281    1.30974042     0.00000000
  C -2.26854281    1.30974042     0.00000000
  C  2.26854281   -1.30974042     0.00000000
  C -2.26854281   -1.30974042     0.00000000
  H  0.00000000    4.65209154     0.00000000
  H  0.00000000   -4.65209154     0.00000000
  H  4.02886772    2.32598919     0.00000000
  H -4.02886772    2.32598919     0.00000000
  H  4.02886772   -2.32598919     0.00000000
  H -4.02886772   -2.32598919     0.00000000
end



geometry
  units atomic
  he 0 0 0
  he 4 0 0
  he 0 4 0
  he 0 0 4
  he 4 4 0
  he 4 0 4
  he 0 4 4
  he 4 4 4
end


# water*5
geometry
  units angstrom
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end














# water*9
geometry
  units angstrom
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end
























# D6h benzene at 6-31g* SCF =m
geometry
  C  0.00000000    2.61951159     0.00000000
  C  0.00000000   -2.61951159     0.00000000
  C  2.26854281    1.30974042     0.00000000
  C -2.26854281    1.30974042     0.00000000
  C  2.26854281   -1.30974042     0.00000000
  C -2.26854281   -1.30974042     0.00000000
  H  0.00000000    4.65209154     0.00000000
  H  0.00000000   -4.65209154     0.00000000
  H  4.02886772    2.32598919     0.00000000
  H -4.02886772    2.32598919     0.00000000
  H  4.02886772   -2.32598919     0.00000000
  H -4.02886772   -2.32598919     0.00000000
end





# D6h benzene at 6-31g* SCF =m
geometry
  C  0.00000000    2.61951159     0.00000000
  C  0.00000000   -2.61951159     0.00000000
  C  2.26854281    1.30974042     0.00000000
  C -2.26854281    1.30974042     0.00000000
  C  2.26854281   -1.30974042     0.00000000
  C -2.26854281   -1.30974042     0.00000000
  H  0.00000000    4.65209154     0.00000000
  H  0.00000000   -4.65209154     0.00000000
  H  4.02886772    2.32598919     0.00000000
  H -4.02886772    2.32598919     0.00000000
  H  4.02886772   -2.32598919     0.00000000
  H -4.02886772   -2.32598919     0.00000000
end












# water*17
geometry
  units angstrom
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -1.562 1.556 -3.743
  H   -0.872 2.240 -3.503
  H   -2.461 1.867 -3.431
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   3.544 0.925 -1.230
  H   4.454 0.792 -1.623
  H   3.590 0.812 -0.237
  O   2.718 4.262 0.458
  H   3.685 4.442 0.273
  H   2.550 3.276 0.419
  O   4.068 1.601 1.434
  H   5.026 1.810 1.239
  H   3.871 1.805 2.394
  O   -0.077 3.440 -2.750
  H   0.503 2.709 -2.390
  H   -0.034 4.231 -2.140
  O   -3.562 -0.141 2.104
  H   -3.670 -1.112 1.889
  H   -4.304 0.150 2.708
  O   2.865 1.448 -3.822
  H   2.102 0.810 -3.928
  H   3.231 1.378 -2.894
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   -0.932 -3.524 2.530
  H   -0.441 -2.916 3.154
  H   -0.772 -4.475 2.796
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end







# water*5
geometry
  units angstrom
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end



# water*35
geometry
  units angstrom
  O   -2.591 -0.898 -4.405
  H   -1.704 -0.542 -4.109
  H   -2.513 -1.255 -5.336
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   1.451 3.499 2.870
  H   1.210 4.168 3.573
  H   1.914 3.961 2.113
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   3.690 2.403 3.993
  H   4.451 3.015 4.210
  H   2.853 2.938 3.877
  O   5.003 -2.167 2.276
  H   5.065 -1.570 3.076
  H   4.079 -2.121 1.897
  O   2.740 -5.205 -0.011
  H   2.359 -4.286 0.096
  H   2.592 -5.521 -0.948
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   -4.250 2.926 -3.199
  H   -3.744 3.772 -3.366
  H   -4.529 2.888 -2.239
  O   -5.179 -2.392 -0.345
  H   -4.607 -2.632 0.440
  H   -4.606 -2.005 -1.068
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -1.562 1.556 -3.743
  H   -0.872 2.240 -3.503
  H   -2.461 1.867 -3.431
  O   2.161 -0.896 4.600
  H   3.160 -0.935 4.567
  H   1.841 -0.115 4.063
  O   -2.020 -5.788 -0.763
  H   -1.639 -4.864 -0.801
  H   -2.820 -5.794 -0.163
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   3.544 0.925 -1.230
  H   4.454 0.792 -1.623
  H   3.590 0.812 -0.237
  O   -5.557 2.427 -0.659
  H   -6.083 1.596 -0.841
  H   -5.458 2.550 0.328
  O   2.718 4.262 0.458
  H   3.685 4.442 0.273
  H   2.550 3.276 0.419
  O   4.068 1.601 1.434
  H   5.026 1.810 1.239
  H   3.871 1.805 2.394
  O   5.833 -0.679 -0.244
  H   5.908 -1.110 0.656
  H   5.768 -1.386 -0.948
  O   0.185 -2.868 5.188
  H   0.595 -3.776 5.275
  H   0.903 -2.173 5.222
  O   -2.006 5.584 0.364
  H   -1.395 5.940 -0.343
  H   -1.706 4.668 0.634
  O   -0.077 3.440 -2.750
  H   0.503 2.709 -2.390
  H   -0.034 4.231 -2.140
  O   -3.562 -0.141 2.104
  H   -3.670 -1.112 1.889
  H   -4.304 0.150 2.708
  O   2.865 1.448 -3.822
  H   2.102 0.810 -3.928
  H   3.231 1.378 -2.894
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   0.536 5.441 -0.945
  H   1.398 5.073 -0.598
  H   0.599 6.437 -1.008
  O   -0.932 -3.524 2.530
  H   -0.441 -2.916 3.154
  H   -0.772 -4.475 2.796
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   -4.111 -2.648 2.417
  H   -3.284 -3.052 2.810
  H   -4.914 -2.999 2.898
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
  O   0.891 -0.095 -4.585
  H   1.370 -0.796 -5.115
  H   0.214 0.358 -5.166
  O   -1.675 3.224 3.349
  H   -1.164 3.751 4.028
  H   -1.596 3.666 2.455
  O   1.262 -3.954 -3.289
  H   0.410 -4.196 -3.754
  H   1.684 -4.780 -2.914
end





# water*70
geometry
  units angstrom
  O   -2.591 -0.898 -4.405
  H   -1.704 -0.542 -4.109
  H   -2.513 -1.255 -5.336
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   1.451 3.499 2.870
  H   1.210 4.168 3.573
  H   1.914 3.961 2.113
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   -4.066 4.005 3.885
  H   -3.995 4.957 4.183
  H   -3.156 3.656 3.661
  O   3.690 2.403 3.993
  H   4.451 3.015 4.210
  H   2.853 2.938 3.877
  O   -5.022 0.649 -4.243
  H   -4.273 -0.004 -4.353
  H   -4.660 1.516 -3.898
  O   -1.962 -2.092 7.241
  H   -1.271 -2.150 6.519
  H   -2.191 -1.132 7.406
  O   -5.658 0.190 3.826
  H   -6.561 0.552 3.590
  H   -5.729 -0.792 4.003
  O   5.003 -2.167 2.276
  H   5.065 -1.570 3.076
  H   4.079 -2.121 1.897
  O   2.740 -5.205 -0.011
  H   2.359 -4.286 0.096
  H   2.592 -5.521 -0.948
  O   -1.040 -5.189 -4.625
  H   -0.456 -5.402 -5.409
  H   -1.364 -6.038 -4.209
  O   3.101 6.996 1.942
  H   3.131 5.997 1.961
  H   2.165 7.299 1.760
  O   -3.064 -3.450 -4.998
  H   -2.319 -4.108 -4.887
  H   -2.886 -2.645 -4.432
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   -4.250 2.926 -3.199
  H   -3.744 3.772 -3.366
  H   -4.529 2.888 -2.239
  O   2.088 -2.599 -5.399
  H   1.534 -2.826 -6.201
  H   1.842 -3.205 -4.642
  O   0.089 3.928 -5.479
  H   0.674 4.692 -5.749
  H   0.099 3.835 -4.483
  O   -4.393 1.699 5.817
  H   -4.900 1.329 5.038
  H   -4.513 2.691 5.852
  O   -5.179 -2.392 -0.345
  H   -4.607 -2.632 0.440
  H   -4.606 -2.005 -1.068
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -0.184 -5.996 3.292
  H   0.634 -5.834 3.843
  H   -0.166 -6.929 2.933
  O   6.744 2.879 -1.799
  H   6.709 2.499 -2.723
  H   7.445 3.592 -1.757
  O   -1.799 -1.423 -6.793
  H   -2.095 -0.572 -7.227
  H   -0.887 -1.667 -7.123
  O   -1.562 1.556 -3.743
  H   -0.872 2.240 -3.503
  H   -2.461 1.867 -3.431
  O   2.161 -0.896 4.600
  H   3.160 -0.935 4.567
  H   1.841 -0.115 4.063
  O   0.107 1.468 -6.868
  H   -0.101 2.302 -6.356
  H   -0.572 1.343 -7.592
  O   0.219 7.296 1.815
  H   -0.497 7.981 1.682
  H   -0.094 6.413 1.464
  O   -6.699 -0.093 -0.118
  H   -7.620 -0.447 0.044
  H   -6.029 -0.693 0.319
  O   -2.020 -5.788 -0.763
  H   -1.639 -4.864 -0.801
  H   -2.820 -5.794 -0.163
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   3.544 0.925 -1.230
  H   4.454 0.792 -1.623
  H   3.590 0.812 -0.237
  O   -5.557 2.427 -0.659
  H   -6.083 1.596 -0.841
  H   -5.458 2.550 0.328
  O   -5.728 2.979 1.921
  H   -5.008 3.330 2.519
  H   -6.318 2.358 2.438
  O   2.718 4.262 0.458
  H   3.685 4.442 0.273
  H   2.550 3.276 0.419
  O   4.068 1.601 1.434
  H   5.026 1.810 1.239
  H   3.871 1.805 2.394
  O   5.833 -0.679 -0.244
  H   5.908 -1.110 0.656
  H   5.768 -1.386 -0.948
  O   -0.227 4.984 5.241
  H   -0.206 4.365 6.026
  H   -0.565 5.880 5.531
  O   0.185 -2.868 5.188
  H   0.595 -3.776 5.275
  H   0.903 -2.173 5.222
  O   1.567 -0.094 7.082
  H   1.675 -0.270 6.104
  H   1.702 -0.945 7.591
  O   -6.733 -3.792 -2.231
  H   -6.154 -3.985 -3.023
  H   -6.211 -3.273 -1.555
  O   -2.006 5.584 0.364
  H   -1.395 5.940 -0.343
  H   -1.706 4.668 0.634
  O   -3.940 -5.480 1.339
  H   -3.935 -6.239 1.991
  H   -4.884 -5.249 1.103
  O   -0.077 3.440 -2.750
  H   0.503 2.709 -2.390
  H   -0.034 4.231 -2.140
  O   -3.562 -0.141 2.104
  H   -3.670 -1.112 1.889
  H   -4.304 0.150 2.708
  O   2.145 -6.344 -2.231
  H   3.120 -6.559 -2.291
  H   1.719 -6.921 -1.534
  O   2.865 1.448 -3.822
  H   2.102 0.810 -3.928
  H   3.231 1.378 -2.894
  O   -2.134 0.325 6.016
  H   -2.949 0.903 5.987
  H   -1.804 0.168 5.085
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   -3.083 5.492 -3.884
  H   -2.244 6.034 -3.822
  H   -3.646 5.655 -3.073
  O   0.536 5.441 -0.945
  H   1.398 5.073 -0.598
  H   0.599 6.437 -1.008
  O   -0.932 -3.524 2.530
  H   -0.441 -2.916 3.154
  H   -0.772 -4.475 2.796
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   5.087 -4.778 1.625
  H   5.098 -3.800 1.833
  H   4.441 -4.954 0.882
  O   4.558 2.619 -5.781
  H   3.910 2.456 -5.038
  H   4.121 2.410 -6.657
  O   -1.128 -7.398 -2.954
  H   -1.640 -8.210 -2.673
  H   -1.178 -6.707 -2.233
  O   -4.227 5.725 -1.282
  H   -5.034 5.348 -0.826
  H   -3.445 5.688 -0.661
  O   4.106 -0.877 -4.871
  H   3.327 -1.490 -4.999
  H   3.782 0.067 -4.813
  O   -4.111 -2.648 2.417
  H   -3.284 -3.052 2.810
  H   -4.914 -2.999 2.898
  O   6.723 1.948 0.853
  H   6.382 1.169 0.328
  H   7.362 2.475 0.292
  O   -0.571 1.311 8.043
  H   0.313 0.914 8.291
  H   -0.891 0.901 7.188
  O   4.912 -0.265 4.360
  H   4.609 0.665 4.149
  H   5.640 -0.230 5.046
  O   5.352 4.701 -0.048
  H   5.850 4.342 0.742
  H   5.660 4.234 -0.877
  O   7.940 0.152 -2.111
  H   7.570 0.886 -2.681
  H   7.221 -0.517 -1.921
  O   5.888 -1.800 -2.940
  H   5.229 -1.345 -3.540
  H   5.794 -2.791 -3.031
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
  O   0.891 -0.095 -4.585
  H   1.370 -0.796 -5.115
  H   0.214 0.358 -5.166
  O   -1.675 3.224 3.349
  H   -1.164 3.751 4.028
  H   -1.596 3.666 2.455
  O   1.262 -3.954 -3.289
  H   0.410 -4.196 -3.754
  H   1.684 -4.780 -2.914
end

# water*144
geometry
  units angstrom
  O   -9.359 -1.472 -0.457
  H   -9.366 -2.333 -0.966
  H   -9.901 -0.789 -0.947
  O   2.377 7.497 -3.832
  H   2.957 6.974 -4.457
  H   2.434 8.470 -4.059
  O   -2.591 -0.898 -4.405
  H   -1.704 -0.542 -4.109
  H   -2.513 -1.255 -5.336
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   1.451 3.499 2.870
  H   1.210 4.168 3.573
  H   1.914 3.961 2.113
  O   -4.756 0.823 8.564
  H   -5.126 -0.107 8.583
  H   -4.725 1.150 7.619
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   6.787 4.926 2.613
  H   7.726 5.043 2.289
  H   6.421 5.811 2.902
  O   -4.066 4.005 3.885
  H   -3.995 4.957 4.183
  H   -3.156 3.656 3.661
  O   3.690 2.403 3.993
  H   4.451 3.015 4.210
  H   2.853 2.938 3.877
  O   -5.022 0.649 -4.243
  H   -4.273 -0.004 -4.353
  H   -4.660 1.516 -3.898
  O   -1.900 3.708 -7.094
  H   -2.721 4.275 -7.030
  H   -1.341 3.837 -6.275
  O   -1.962 -2.092 7.241
  H   -1.271 -2.150 6.519
  H   -2.191 -1.132 7.406
  O   -5.658 0.190 3.826
  H   -6.561 0.552 3.590
  H   -5.729 -0.792 4.003
  O   5.003 -2.167 2.276
  H   5.065 -1.570 3.076
  H   4.079 -2.121 1.897
  O   0.971 8.024 -1.417
  H   1.694 7.819 -2.078
  H   1.200 8.863 -0.923
  O   2.740 -5.205 -0.011
  H   2.359 -4.286 0.096
  H   2.592 -5.521 -0.948
  O   7.721 2.515 5.255
  H   7.920 1.866 5.989
  H   6.971 3.115 5.534
  O   5.750 7.146 3.481
  H   4.788 7.294 3.250
  H   6.087 7.920 4.018
  O   -8.152 4.383 -2.618
  H   -7.819 3.556 -3.071
  H   -7.829 5.189 -3.114
  O   5.092 -0.656 -8.134
  H   5.524 0.080 -8.655
  H   4.118 -0.456 -8.019
  O   1.593 -8.076 -0.089
  H   1.175 -8.479 0.726
  H   2.497 -7.716 0.143
  O   -1.040 -5.189 -4.625
  H   -0.456 -5.402 -5.409
  H   -1.364 -6.038 -4.209
  O   3.101 6.996 1.942
  H   3.131 5.997 1.961
  H   2.165 7.299 1.760
  O   8.020 0.899 2.975
  H   7.650 1.251 2.115
  H   7.768 1.513 3.723
  O   -3.064 -3.450 -4.998
  H   -2.319 -4.108 -4.887
  H   -2.886 -2.645 -4.432
  O   5.551 4.270 5.300
  H   4.695 4.701 5.588
  H   5.896 4.729 4.481
  O   -4.485 8.675 2.394
  H   -3.636 8.610 1.870
  H   -5.215 8.193 1.908
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   -4.250 2.926 -3.199
  H   -3.744 3.772 -3.366
  H   -4.529 2.888 -2.239
  O   2.088 -2.599 -5.399
  H   1.534 -2.826 -6.201
  H   1.842 -3.205 -4.642
  O   4.846 -1.699 7.968
  H   4.949 -1.460 8.933
  H   5.593 -1.292 7.442
  O   -7.933 1.521 3.421
  H   -8.812 1.071 3.261
  H   -8.050 2.249 4.097
  O   1.258 8.356 4.085
  H   0.797 7.935 3.303
  H   1.890 9.061 3.760
  O   0.089 3.928 -5.479
  H   0.674 4.692 -5.749
  H   0.099 3.835 -4.483
  O   -4.393 1.699 5.817
  H   -4.900 1.329 5.038
  H   -4.513 2.691 5.852
  O   -5.179 -2.392 -0.345
  H   -4.607 -2.632 0.440
  H   -4.606 -2.005 -1.068
  O   5.067 7.316 0.249
  H   5.259 6.361 0.022
  H   4.222 7.368 0.782
  O   0.595 4.467 -8.345
  H   -0.284 4.068 -8.085
  H   0.944 5.026 -7.592
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -0.184 -5.996 3.292
  H   0.634 -5.834 3.843
  H   -0.166 -6.929 2.933
  O   4.204 -4.197 -5.876
  H   3.601 -3.415 -5.719
  H   4.933 -4.199 -5.192
  O   -0.816 -5.669 8.301
  H   -1.275 -5.111 8.993
  H   -1.369 -5.689 7.468
  O   6.744 2.879 -1.799
  H   6.709 2.499 -2.723
  H   7.445 3.592 -1.757
  O   -1.799 -1.423 -6.793
  H   -2.095 -0.572 -7.227
  H   -0.887 -1.667 -7.123
  O   -1.562 1.556 -3.743
  H   -0.872 2.240 -3.503
  H   -2.461 1.867 -3.431
  O   0.893 -5.948 -6.780
  H   1.779 -6.403 -6.692
  H   0.268 -6.533 -7.297
  O   8.209 -5.281 0.671
  H   8.107 -4.554 -0.008
  H   8.981 -5.865 0.421
  O   2.161 -0.896 4.600
  H   3.160 -0.935 4.567
  H   1.841 -0.115 4.063
  O   0.107 1.468 -6.868
  H   -0.101 2.302 -6.356
  H   -0.572 1.343 -7.592
  O   0.219 7.296 1.815
  H   -0.497 7.981 1.682
  H   -0.094 6.413 1.464
  O   -6.810 4.999 -0.222
  H   -6.547 4.090 0.102
  H   -7.216 4.924 -1.133
  O   -2.260 8.292 0.709
  H   -2.309 8.665 -0.217
  H   -2.399 7.302 0.677
  O   -6.220 -4.150 6.077
  H   -5.228 -4.025 6.098
  H   -6.567 -4.220 7.012
  O   -6.699 -0.093 -0.118
  H   -7.620 -0.447 0.044
  H   -6.029 -0.693 0.319
  O   -2.020 -5.788 -0.763
  H   -1.639 -4.864 -0.801
  H   -2.820 -5.794 -0.163
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   3.139 -8.517 3.576
  H   2.717 -7.695 3.958
  H   3.625 -8.283 2.734
  O   3.544 0.925 -1.230
  H   4.454 0.792 -1.623
  H   3.590 0.812 -0.237
  O   -5.557 2.427 -0.659
  H   -6.083 1.596 -0.841
  H   -5.458 2.550 0.328
  O   -5.728 2.979 1.921
  H   -5.008 3.330 2.519
  H   -6.318 2.358 2.438
  O   -6.553 -4.656 0.861
  H   -7.471 -4.671 1.257
  H   -6.309 -3.717 0.618
  O   2.752 4.918 7.960
  H   3.595 4.382 7.904
  H   2.313 4.755 8.844
  O   2.718 4.262 0.458
  H   3.685 4.442 0.273
  H   2.550 3.276 0.419
  O   6.373 -5.511 3.795
  H   5.969 -5.397 2.887
  H   7.282 -5.093 3.810
  O   4.068 1.601 1.434
  H   5.026 1.810 1.239
  H   3.871 1.805 2.394
  O   5.833 -0.679 -0.244
  H   5.908 -1.110 0.656
  H   5.768 -1.386 -0.948
  O   -0.227 4.984 5.241
  H   -0.206 4.365 6.026
  H   -0.565 5.880 5.531
  O   0.185 -2.868 5.188
  H   0.595 -3.776 5.275
  H   0.903 -2.173 5.222
  O   1.482 -5.346 5.311
  H   1.044 -5.849 6.056
  H   2.463 -5.273 5.489
  O   -6.982 -6.493 -1.881
  H   -6.853 -5.502 -1.837
  H   -7.396 -6.813 -1.028
  O   1.567 -0.094 7.082
  H   1.675 -0.270 6.104
  H   1.702 -0.945 7.591
  O   -6.733 -3.792 -2.231
  H   -6.154 -3.985 -3.023
  H   -6.211 -3.273 -1.555
  O   -2.241 1.065 -8.099
  H   -2.838 1.811 -7.804
  H   -1.927 1.238 -9.033
  O   1.184 -8.406 -4.271
  H   0.289 -8.227 -3.862
  H   1.816 -7.671 -4.024
  O   -1.759 -5.986 5.639
  H   -1.238 -5.812 4.803
  H   -2.042 -6.945 5.662
  O   -2.006 5.584 0.364
  H   -1.395 5.940 -0.343
  H   -1.706 4.668 0.634
  O   -4.223 -3.032 -7.462
  H   -4.510 -2.086 -7.314
  H   -3.597 -3.309 -6.734
  O   -0.809 -7.960 1.390
  H   -1.522 -8.595 1.092
  H   -0.870 -7.116 0.857
  O   5.950 -4.502 -3.135
  H   6.883 -4.774 -2.897
  H   5.299 -5.061 -2.622
  O   -3.940 -5.480 1.339
  H   -3.935 -6.239 1.991
  H   -4.884 -5.249 1.103
  O   1.479 6.047 -6.364
  H   0.992 6.875 -6.088
  H   2.446 6.260 -6.505
  O   -5.989 7.555 0.510
  H   -6.325 6.623 0.371
  H   -6.104 8.080 -0.333
  O   -0.077 3.440 -2.750
  H   0.503 2.709 -2.390
  H   -0.034 4.231 -2.140
  O   -3.562 -0.141 2.104
  H   -3.670 -1.112 1.889
  H   -4.304 0.150 2.708
  O   2.145 -6.344 -2.231
  H   3.120 -6.559 -2.291
  H   1.719 -6.921 -1.534
  O   3.486 -6.707 -6.725
  H   3.931 -7.296 -6.051
  H   3.591 -5.750 -6.453
  O   3.117 5.630 4.947
  H   2.437 5.438 5.655
  H   2.900 6.500 4.504
  O   2.865 1.448 -3.822
  H   2.102 0.810 -3.928
  H   3.231 1.378 -2.894
  O   -2.134 0.325 6.016
  H   -2.949 0.903 5.987
  H   -1.804 0.168 5.085
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   2.245 -0.070 -7.994
  H   2.050 -0.872 -8.559
  H   1.385 0.356 -7.712
  O   -3.771 6.541 4.451
  H   -3.120 6.986 5.066
  H   -4.025 7.173 3.719
  O   -3.083 5.492 -3.884
  H   -2.244 6.034 -3.822
  H   -3.646 5.655 -3.073
  O   6.549 -1.629 -6.134
  H   6.179 -1.178 -6.947
  H   5.996 -1.385 -5.337
  O   -6.423 -2.669 3.744
  H   -7.133 -2.666 3.040
  H   -6.827 -2.922 4.624
  O   5.518 5.429 -5.599
  H   5.103 4.520 -5.550
  H   6.371 5.378 -6.119
  O   0.536 5.441 -0.945
  H   1.398 5.073 -0.598
  H   0.599 6.437 -1.008
  O   -0.412 4.121 7.686
  H   -0.671 3.161 7.796
  H   0.304 4.351 8.345
  O   -0.932 -3.524 2.530
  H   -0.441 -2.916 3.154
  H   -0.772 -4.475 2.796
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   5.087 -4.778 1.625
  H   5.098 -3.800 1.833
  H   4.441 -4.954 0.882
  O   9.306 -1.472 -0.457
  H   9.298 -2.333 -0.966
  H   8.763 -0.789 -0.947
  O   4.558 2.619 -5.781
  H   3.910 2.456 -5.038
  H   4.121 2.410 -6.657
  O   -1.128 -7.398 -2.954
  H   -1.640 -8.210 -2.673
  H   -1.178 -6.707 -2.233
  O   -4.850 6.232 -5.686
  H   -4.011 6.277 -5.143
  H   -4.619 6.249 -6.659
  O   2.889 2.658 -8.186
  H   2.770 1.706 -8.467
  H   1.994 3.097 -8.110
  O   6.997 -0.718 6.306
  H   7.672 -0.198 5.782
  H   7.437 -1.517 6.715
  O   -7.918 1.301 -3.143
  H   -6.959 1.023 -3.197
  H   -8.435 0.620 -2.624
  O   3.500 -3.912 7.720
  H   4.049 -3.076 7.711
  H   3.854 -4.550 7.036
  O   7.958 -1.838 3.365
  H   7.996 -0.854 3.190
  H   7.035 -2.174 3.179
  O   -4.191 -7.483 3.353
  H   -3.364 -7.577 3.908
  H   -4.449 -8.377 2.987
  O   -4.227 5.725 -1.282
  H   -5.034 5.348 -0.826
  H   -3.445 5.688 -0.661
  O   4.106 -0.877 -4.871
  H   3.327 -1.490 -4.999
  H   3.782 0.067 -4.813
  O   6.833 1.952 -4.327
  H   6.068 2.142 -4.943
  H   7.682 1.906 -4.855
  O   -4.111 -2.648 2.417
  H   -3.284 -3.052 2.810
  H   -4.914 -2.999 2.898
  O   -6.546 -6.100 4.045
  H   -6.395 -5.153 4.329
  H   -5.665 -6.541 3.872
  O   -7.147 -2.401 -6.115
  H   -6.641 -3.072 -5.572
  H   -8.083 -2.330 -5.769
  O   6.723 1.948 0.853
  H   6.382 1.169 0.328
  H   7.362 2.475 0.292
  O   -0.571 1.311 8.043
  H   0.313 0.914 8.291
  H   -0.891 0.901 7.188
  O   -8.493 -2.561 1.927
  H   -9.246 -2.330 2.543
  H   -8.752 -2.340 0.986
  O   4.912 -0.265 4.360
  H   4.609 0.665 4.149
  H   5.640 -0.230 5.046
  O   5.352 4.701 -0.048
  H   5.850 4.342 0.742
  H   5.660 4.234 -0.877
  O   7.940 0.152 -2.111
  H   7.570 0.886 -2.681
  H   7.221 -0.517 -1.921
  O   5.888 -1.800 -2.940
  H   5.229 -1.345 -3.540
  H   5.794 -2.791 -3.031
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
  O   -1.040 7.276 -4.144
  H   -0.192 7.211 -3.617
  H   -0.851 7.711 -5.025
  O   -3.497 -4.223 6.794
  H   -2.862 -3.458 6.906
  H   -3.107 -4.889 6.157
  O   8.413 4.473 -0.589
  H   8.692 4.954 0.242
  H   9.168 4.474 -1.245
  O   0.891 -0.095 -4.585
  H   1.370 -0.796 -5.115
  H   0.214 0.358 -5.166
  O   -7.160 5.526 3.647
  H   -7.450 6.336 4.157
  H   -6.268 5.696 3.229
  O   4.118 8.839 -1.791
  H   4.506 8.434 -0.963
  H   4.100 8.155 -2.520
  O   -1.675 3.224 3.349
  H   -1.164 3.751 4.028
  H   -1.596 3.666 2.455
  O   4.080 -7.695 1.256
  H   4.959 -8.005 0.894
  H   4.099 -6.702 1.373
  O   0.180 -3.354 -7.226
  H   -0.436 -3.427 -8.011
  H   0.492 -4.267 -6.963
  O   4.731 -7.308 -1.953
  H   4.528 -8.286 -2.008
  H   5.347 -7.138 -1.183
  O   4.713 -5.705 5.949
  H   5.264 -5.537 5.132
  H   5.295 -6.077 6.673
  O   -1.868 -3.701 -8.968
  H   -2.407 -3.382 -8.188
  H   -2.050 -3.118 -9.760
  O   1.262 -3.954 -3.289
  H   0.410 -4.196 -3.754
  H   1.684 -4.780 -2.914
  O   -6.482 1.649 -6.374
  H   -5.847 1.368 -5.654
  H   -7.076 2.376 -6.030
  O   -2.746 9.171 -2.040
  H   -3.551 9.761 -2.100
  H   -2.785 8.479 -2.762
  O   1.522 -2.362 9.024
  H   0.867 -2.777 9.656
  H   2.059 -3.080 8.580
  O   -5.387 -4.448 -4.788
  H   -5.604 -5.131 -5.485
  H   -4.530 -3.989 -5.025
end

# water*213
geometry
  units angstrom
  O   -9.564 5.657 1.611
  H   -8.967 5.042 2.126
  H   -9.118 6.546 1.508
  O   7.655 -9.405 -6.932
  H   7.028 -9.701 -7.653
  H   7.671 -8.406 -6.893
  O   2.377 7.497 -3.832
  H   2.957 6.974 -4.457
  H   2.434 8.470 -4.059
  O   -8.388 8.317 1.547
  H   -7.546 8.010 1.104
  H   -8.191 9.109 2.125
  O   8.817 1.831 7.613
  H   9.333 1.039 7.287
  H   9.315 2.669 7.389
  O   4.829 -4.894 -8.756
  H   4.134 -4.580 -9.403
  H   4.477 -4.815 -7.824
  O   -2.591 -0.898 -4.405
  H   -1.704 -0.542 -4.109
  H   -2.513 -1.255 -5.336
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   1.451 3.499 2.870
  H   1.210 4.168 3.573
  H   1.914 3.961 2.113
  O   -2.256 5.958 8.393
  H   -1.997 6.468 9.214
  H   -1.471 5.433 8.065
  O   -4.756 0.823 8.564
  H   -5.126 -0.107 8.583
  H   -4.725 1.150 7.619
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   8.630 6.074 -4.351
  H   8.102 6.484 -3.608
  H   9.551 6.464 -4.361
  O   6.787 4.926 2.613
  H   7.726 5.043 2.289
  H   6.421 5.811 2.902
  O   8.929 -2.526 -4.937
  H   8.779 -2.602 -3.951
  H   8.086 -2.220 -5.379
  O   -4.066 4.005 3.885
  H   -3.995 4.957 4.183
  H   -3.156 3.656 3.661
  O   -8.271 -7.802 2.803
  H   -7.536 -7.201 3.120
  H   -8.680 -8.269 3.587
  O   3.690 2.403 3.993
  H   4.451 3.015 4.210
  H   2.853 2.938 3.877
  O   -5.022 0.649 -4.243
  H   -4.273 -0.004 -4.353
  H   -4.660 1.516 -3.898
  O   -1.900 3.708 -7.094
  H   -2.721 4.275 -7.030
  H   -1.341 3.837 -6.275
  O   7.200 -3.179 7.917
  H   6.208 -3.233 7.801
  H   7.439 -3.415 8.859
  O   7.878 -6.324 -2.513
  H   7.752 -6.736 -1.610
  H   8.196 -7.021 -3.156
  O   8.176 -6.559 -7.069
  H   7.647 -5.733 -7.262
  H   8.425 -7.004 -7.929
  O   -1.962 -2.092 7.241
  H   -1.271 -2.150 6.519
  H   -2.191 -1.132 7.406
  O   -5.658 0.190 3.826
  H   -6.561 0.552 3.590
  H   -5.729 -0.792 4.003
  O   5.003 -2.167 2.276
  H   5.065 -1.570 3.076
  H   4.079 -2.121 1.897
  O   9.263 -2.788 5.762
  H   8.980 -2.922 4.812
  H   9.202 -3.657 6.254
  O   0.971 8.024 -1.417
  H   1.694 7.819 -2.078
  H   1.200 8.863 -0.923
  O   2.740 -5.205 -0.011
  H   2.359 -4.286 0.096
  H   2.592 -5.521 -0.948
  O   7.721 2.515 5.255
  H   7.920 1.866 5.989
  H   6.971 3.115 5.534
  O   5.750 7.146 3.481
  H   4.788 7.294 3.250
  H   6.087 7.920 4.018
  O   2.009 -8.898 -7.919
  H   1.412 -8.721 -8.702
  H   2.671 -8.154 -7.830
  O   -8.152 4.383 -2.618
  H   -7.819 3.556 -3.071
  H   -7.829 5.189 -3.114
  O   5.092 -0.656 -8.134
  H   5.524 0.080 -8.655
  H   4.118 -0.456 -8.019
  O   1.593 -8.076 -0.089
  H   1.175 -8.479 0.726
  H   2.497 -7.716 0.143
  O   -1.040 -5.189 -4.625
  H   -0.456 -5.402 -5.409
  H   -1.364 -6.038 -4.209
  O   3.101 6.996 1.942
  H   3.131 5.997 1.961
  H   2.165 7.299 1.760
  O   8.020 0.899 2.975
  H   7.650 1.251 2.115
  H   7.768 1.513 3.723
  O   -3.064 -3.450 -4.998
  H   -2.319 -4.108 -4.887
  H   -2.886 -2.645 -4.432
  O   5.551 4.270 5.300
  H   4.695 4.701 5.588
  H   5.896 4.729 4.481
  O   -4.485 8.675 2.394
  H   -3.636 8.610 1.870
  H   -5.215 8.193 1.908
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   7.260 5.621 8.730
  H   6.444 5.051 8.630
  H   7.652 5.485 9.641
  O   -4.250 2.926 -3.199
  H   -3.744 3.772 -3.366
  H   -4.529 2.888 -2.239
  O   2.088 -2.599 -5.399
  H   1.534 -2.826 -6.201
  H   1.842 -3.205 -4.642
  O   4.846 -1.699 7.968
  H   4.949 -1.460 8.933
  H   5.593 -1.292 7.442
  O   -7.602 7.912 5.278
  H   -7.852 7.213 5.949
  H   -8.331 8.595 5.221
  O   -7.933 1.521 3.421
  H   -8.812 1.071 3.261
  H   -8.050 2.249 4.097
  O   1.258 8.356 4.085
  H   0.797 7.935 3.303
  H   1.890 9.061 3.760
  O   -6.413 -1.265 8.476
  H   -7.005 -0.891 9.190
  H   -6.641 -2.227 8.324
  O   0.089 3.928 -5.479
  H   0.674 4.692 -5.749
  H   0.099 3.835 -4.483
  O   -7.176 4.229 7.879
  H   -6.193 4.390 7.971
  H   -7.384 3.966 6.936
  O   -4.393 1.699 5.817
  H   -4.900 1.329 5.038
  H   -4.513 2.691 5.852
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end
