#!/bin/bash

# FQQM excitations calculation

$AMSBIN/ams << eor
system
  Atoms
    C     1.32246     0.46994    -0.44553
    C     0.03851     0.37791     0.32993
    O    -1.13145     0.98673    -0.28822
    C    -1.09292    -0.44743    -0.11660
    H    -0.99733    -1.01009    -1.04597
    H    -1.81522    -0.83104     0.60631
    H     0.10287     0.59921     1.39924
    H     2.07829    -0.18966     0.00080
    H     1.71275     1.49611    -0.42640
    H     1.17353     0.16408    -1.48893
  End
End

task SinglePoint

Engine adf
  Relativity
    Level None
  End
  basis
     type TZP
     core none
  End
  excitations
    lowest 10
    onlysing True
  End
  symmetry NOSYM
  title QM/FQ excitations calculation
  xc
    gga PBE
  End
  FQQM
    FORCEFIELD FQ
    TOTALCHARGE 0.00
  END

  FQPAR
    O
      CHI 0.189194
      ETA 0.523700
    SUBEND
    H
      CHI 0.012767
      ETA 0.537512
    SUBEND
    GROUP  1
    3
    O     6.179    -4.919    2.699
    H     7.008    -4.361    2.695
    H     5.687    -4.779    3.558
    SUBEND
    GROUP  2
    3
    O     3.341    2.501    5.245
    H     2.813    2.455    6.093
    H     3.93    1.695    5.175
    SUBEND
    GROUP  3
    3
    O     2.692    8.795    -4.87
    H     3.592    8.369    -4.781
    H     2.444    9.232    -4.005
    SUBEND
    GROUP  4
    3
    O     -2.039    5.881    6.772
    H     -3.025    6.045    6.742
    H     -1.597    6.604    7.301
    SUBEND
    GROUP  5
    3
    O     4.733    -3.969    5.277
    H     3.944    -3.36    5.362
    H     4.456    -4.904    5.497
    SUBEND
    GROUP  6
    3
    O     -0.143    3.368    -8.787
    H     0.262    2.454    -8.8
    H     -0.588    3.548    -9.665
    SUBEND
    GROUP  7
    3
    O     0.957    0.844    -8.505
    H     1.915    0.563    -8.573
    H     0.399    0.276    -9.11
    SUBEND
    GROUP  8
    3
    O     -2.971    -5.482    6.927
    H     -3.616    -6.141    7.313
    H     -3.473    -4.692    6.574
    SUBEND
    GROUP  9
    3
    O     3.049    3.883    -9.821
    H     2.387    4.418    -9.297
    H     2.574    3.376    -10.54
    SUBEND
    GROUP  10
    3
    O     6.079    8.112    2.853
    H     6.635    7.88    3.651
    H     5.245    7.56    2.855
    SUBEND
    GROUP  11
    3
    O     3.022    -6.207    8.919
    H     2.452    -6.216    9.74
    H     2.653    -5.546    8.265
    SUBEND
    GROUP  12
    3
    O     1.49    1.433    10.208
    H     2.352    1.441    10.715
    H     0.73    1.581    10.84
    SUBEND
    GROUP  13
    3
    O     -2.472    4.816    -5.151
    H     -1.53    5.086    -5.349
    H     -2.91    4.492    -5.99
    SUBEND
    GROUP  14
    3
    O     -6.138    7.963    -4.272
    H     -6.292    7.128    -3.744
    H     -5.371    7.824    -4.898
    SUBEND
    GROUP  15
    3
    O     6.384    -7.3    0.928
    H     5.462    -7.396    0.554
    H     6.379    -6.615    1.657
    SUBEND
    GROUP  16
    3
    O     8.759    -0.26    -1.401
    H     8.949    -1.242    -1.397
    H     7.993    -0.066    -0.788
    SUBEND
    GROUP  17
    3
    O     0.745    6.829    1.703
    H     0.439    6.196    0.992
    H     0.186    6.704    2.523
    SUBEND
    GROUP  18
    3
    O     -10.018    -4.546    3.877
    H     -9.098    -4.855    3.637
    H     -10.69    -5.035    3.321
    SUBEND
    GROUP  19
    3
    O     -3.63    -2.187    -1.384
    H     -2.767    -2.462    -1.807
    H     -3.822    -1.231    -1.607
    SUBEND
    GROUP  20
    3
    O     1.942    -6.524    -8.737
    H     0.996    -6.22    -8.852
    H     2.391    -6.563    -9.63
    SUBEND
    GROUP  21
    3
    O     -3.547    2.764    0.052
    H     -3.23    1.901    -0.342
    H     -2.83    3.455    -0.038
    SUBEND
    GROUP  22
    3
    O     1.904    8.539    -7.933
    H     2.085    8.395    -6.96
    H     0.923    8.447    -8.106
    SUBEND
    GROUP  23
    3
    O     5.07    6.46    -6.979
    H     5.462    5.945    -6.216
    H     5.106    7.438    -6.774
    SUBEND
    GROUP  24
    3
    O     1.317    1.858    -4.009
    H     0.789    2.105    -4.821
    H     1.565    0.891    -4.054
    SUBEND
    GROUP  25
    3
    O     -3.466    6.667    1.722
    H     -2.758    6.783    1.026
    H     -3.233    5.891    2.308
    SUBEND
    GROUP  26
    3
    O     9.374    -0.284    -4.021
    H     9.226    -0.462    -3.048
    H     8.904    0.56    -4.28
    SUBEND
    GROUP  27
    3
    O     -1.567    -0.699    -9.148
    H     -1.459    -1.69    -9.234
    H     -2.068    -0.348    -9.939
    SUBEND
    GROUP  28
    3
    O     2.355    -6.756    5.05
    H     3.312    -6.948    5.27
    H     2.119    -5.837    5.367
    SUBEND
    GROUP  29
    3
    O     -11.241    2.669    -0.446
    H     -10.442    2.227    -0.039
    H     -12.069    2.351    0.017
    SUBEND
    GROUP  30
    3
    O     -0.519    2.829    -2.219
    H     0.293    2.675    -2.782
    H     -0.756    1.984    -1.738
    SUBEND
    GROUP  31
    3
    O     2.736    2.528    1.949
    H     3.367    2.379    2.711
    H     1.894    2.946    2.29
    SUBEND
    GROUP  32
    3
    O     -3.662    -3.579    1.114
    H     -2.722    -3.33    1.349
    H     -3.879    -3.238    0.2
    SUBEND
    GROUP  33
    3
    O     -4.354    -0.05    9.809
    H     -4.059    -0.99    9.982
    H     -4.437    0.098    8.824
    SUBEND
    GROUP  34
    3
    O     -8.16    -1.139    0.546
    H     -8.636    -1.849    1.066
    H     -7.667    -1.558    -0.216
    SUBEND
    GROUP  35
    3
    O     -1.843    -1.194    6.421
    H     -1.115    -0.876    7.029
    H     -1.582    -1.022    5.471
    SUBEND
    GROUP  36
    3
    O     -1.16    -3.054    2.421
    H     -0.235    -2.945    2.057
    H     -1.147    -3.716    3.171
    SUBEND
    GROUP  37
    3
    O     -0.447    2.125    -6.198
    H     -0.425    2.996    -6.688
    H     0.061    1.437    -6.716
    SUBEND
    GROUP  38
    3
    O     0.34    -7.527    7.536
    H     0.901    -7.234    6.761
    H     0.225    -8.52    7.508
    SUBEND
    GROUP  39
    3
    O     -1.493    -5.793    -0.627
    H     -2.034    -5.067    -1.052
    H     -2.041    -6.249    0.074
    SUBEND
    GROUP  40
    3
    O     3.987    0.323    -6.433
    H     3.903    0.239    -7.426
    H     4.943    0.201    -6.168
    SUBEND
    GROUP  41
    3
    O     0.987    -6.627    0.39
    H     0.661    -7.469    0.819
    H     0.249    -6.221    -0.15
    SUBEND
    GROUP  42
    3
    O     -9.847    1.488    4.432
    H     -10.021    0.672    3.882
    H     -10.581    2.151    4.286
    SUBEND
    GROUP  43
    3
    O     2.111    10.191    -2.495
    H     2.186    10.37    -1.514
    H     1.935    11.049    -2.977
    SUBEND
    GROUP  44
    3
    O     -4.427    3.296    5.288
    H     -4.348    2.855    6.182
    H     -4.246    2.626    4.568
    SUBEND
    GROUP  45
    3
    O     10.082    3.061    -2.716
    H     10.773    3.744    -2.482
    H     10.172    2.812    -3.68
    SUBEND
    GROUP  46
    3
    O     4.76    -3.022    -4.717
    H     5.405    -3.261    -3.991
    H     4.172    -3.806    -4.913
    SUBEND
    GROUP  47
    3
    O     3.545    -7.379    0.472
    H     3.686    -8.159    -0.137
    H     2.571    -7.157    0.508
    SUBEND
    GROUP  48
    3
    O     7.795    2.559    -1.356
    H     7.891    1.812    -0.698
    H     8.689    2.776    -1.747
    SUBEND
    GROUP  49
    3
    O     3.429    -0.252    -9.178
    H     3.495    0.04    -10.133
    H     3.756    -1.193    -9.094
    SUBEND
    GROUP  50
    3
    O     -3.579    2.402    -10.241
    H     -3.406    1.508    -10.654
    H     -2.873    3.047    -10.534
    SUBEND
    GROUP  51
    3
    O     1.105    -2.91    -1.017
    H     0.927    -2.797    -0.04
    H     2.018    -3.296    -1.147
    SUBEND
    GROUP  52
    3
    O     -0.849    3.983    0.308
    H     -0.713    3.325    -0.433
    H     -0.973    4.898    -0.077
    SUBEND
    GROUP  53
    3
    O     6.657    2.671    4.09
    H     7.3    3.358    3.752
    H     5.874    3.127    4.513
    SUBEND
    GROUP  54
    3
    O     -1.501    6.653    -0.432
    H     -1.883    6.036    -1.12
    H     -0.862    7.286    -0.869
    SUBEND
    GROUP  55
    3
    O     3.395    -4.498    -1.626
    H     3.676    -4.53    -0.667
    H     4.202    -4.558    -2.213
    SUBEND
    GROUP  56
    3
    O     -0.792    1.114    -11.733
    H     -0.455    0.182    -11.865
    H     -0.023    1.721    -11.532
    SUBEND
    GROUP  57
    3
    O     9.721    -2.916    -1.66
    H     9.417    -2.736    -2.596
    H     9.34    -3.787    -1.348
    SUBEND
    GROUP  58
    3
    O     -7.087    -4.974    -5.981
    H     -7.388    -4.844    -6.925
    H     -6.088    -4.953    -5.943
    SUBEND
    GROUP  59
    3
    O     4.858    8.204    6.274
    H     4.557    8.898    6.929
    H     4.59    7.298    6.6
    SUBEND
    GROUP  60
    3
    O     -5.74    4.317    -0.952
    H     -4.795    3.992    -0.963
    H     -5.777    5.221    -0.525
    SUBEND
    GROUP  61
    3
    O     4.091    6.159    -2.019
    H     3.956    5.352    -1.444
    H     3.21    6.456    -2.388
    SUBEND
    GROUP  62
    3
    O     0.259    -1.583    -11.55
    H     0.456    -2.193    -10.783
    H     1.112    -1.18    -11.882
    SUBEND
    GROUP  63
    3
    O     0.167    8.19    -1.584
    H     -0.233    8.98    -2.049
    H     0.999    7.909    -2.062
    SUBEND
    GROUP  64
    3
    O     5.904    5.593    -4.57
    H     5.781    4.816    -3.953
    H     5.595    6.43    -4.118
    SUBEND
    GROUP  65
    3
    O     1.853    2.264    7.653
    H     2.031    1.992    8.599
    H     0.866    2.341    7.509
    SUBEND
    GROUP  66
    3
    O     -3.917    -8.529    3.889
    H     -3.102    -8.099    3.5
    H     -3.747    -8.76    4.847
    SUBEND
    GROUP  67
    3
    O     -5.078    7.76    3.832
    H     -4.485    7.317    3.159
    H     -5.5    7.064    4.413
    SUBEND
    GROUP  68
    3
    O     -5.333    -7.661    -6.49
    H     -5.485    -7.46    -7.457
    H     -4.51    -7.187    -6.176
    SUBEND
    GROUP  69
    3
    O     1.603    9.353    1.706
    H     1.306    8.406    1.576
    H     2.011    9.452    2.614
    SUBEND
    GROUP  70
    3
    O     -8.588    7.768    -2.072
    H     -8.096    8.409    -1.483
    H     -8.101    6.895    -2.096
    SUBEND
    GROUP  71
    3
    O     8.949    -5.62    0.186
    H     8.046    -5.232    0.372
    H     9.636    -5.141    0.731
    SUBEND
    GROUP  72
    3
    O     -2.56    -3.378    -9.638
    H     -2.169    -4.295    -9.725
    H     -2.903    -3.077    -10.528
    SUBEND
    GROUP  73
    3
    O     4.132    5.755    7.273
    H     3.367    5.418    7.822
    H     4.613    4.982    6.859
    SUBEND
    GROUP  74
    3
    O     -8.001    -0.706    -7.091
    H     -8.965    -0.793    -7.341
    H     -7.795    0.252    -6.889
    SUBEND
    GROUP  75
    3
    O     1.985    -9.965    1.717
    H     1.164    -10.041    1.152
    H     1.726    -9.72    2.651
    SUBEND
    GROUP  76
    3
    O     -0.889    -3.751    7.35
    H     -1.637    -4.413    7.286
    H     -1.14    -2.918    6.857
    SUBEND
    GROUP  77
    3
    O     6.447    -8.648    -3.384
    H     6.956    -8.025    -2.791
    H     7.079    -9.101    -4.013
    SUBEND
    GROUP  78
    3
    O     -10.087    1.376    -3.258
    H     -10.346    1.756    -2.37
    H     -10.584    1.853    -3.982
    SUBEND
    GROUP  79
    3
    O     -7.721    -6.978    -4.007
    H     -7.044    -7.461    -4.562
    H     -7.673    -5.998    -4.2
    SUBEND
    GROUP  80
    3
    O     3.742    -9.925    -0.53
    H     4.013    -10.88    -0.645
    H     3.147    -9.841    0.269
    SUBEND
    GROUP  81
    3
    O     2.643    11.407    0.185
    H     3.532    11.713    0.526
    H     2.357    10.591    0.686
    SUBEND
    GROUP  82
    3
    O     8.142    -2.725    7.39
    H     7.867    -3.625    7.728
    H     8.341    -2.124    8.164
    SUBEND
    GROUP  83
    3
    O     6.161    3.092    -3.472
    H     6.808    3.021    -2.713
    H     6.61    2.81    -4.32
    SUBEND
    GROUP  84
    3
    O     -0.296    -10.611    0.551
    H     0.082    -11.185    -0.175
    H     -1.124    -11.036    0.916
    SUBEND
    GROUP  85
    3
    O     8.597    -7.332    -1.93
    H     9.074    -6.978    -2.734
    H     8.663    -6.67    -1.184
    SUBEND
    GROUP  86
    3
    O     6.902    -2.876    0.076
    H     7.286    -2.931    0.998
    H     6.464    -1.986    -0.05
    SUBEND
    GROUP  87
    3
    O     -6.753    2.76    8.111
    H     -7.086    3.694    8.246
    H     -6.953    2.467    7.176
    SUBEND
    GROUP  88
    3
    O     -7.552    -4.988    2.842
    H     -7.782    -4.906    1.872
    H     -7.032    -5.829    2.991
    SUBEND
    GROUP  89
    3
    O     -8.182    -7.7    -1.006
    H     -7.682    -7.051    -1.581
    H     -7.896    -8.632    -1.23
    SUBEND
    GROUP  90
    3
    O     8.372    -3.157    2.438
    H     8.557    -3.167    3.421
    H     9.221    -2.98    1.941
    SUBEND
    GROUP  91
    3
    O     -6.198    -1.22    -3.217
    H     -6.53    -0.276    -3.211
    H     -5.626    -1.367    -4.024
    SUBEND
    GROUP  92
    3
    O     4.677    1.242    0.094
    H     4.368    1.864    -0.625
    H     4.105    1.361    0.906
    SUBEND
    GROUP  93
    3
    O     -2.993    -1.195    3.495
    H     -3.849    -1.308    2.99
    H     -2.282    -1.76    3.075
    SUBEND
    GROUP  94
    3
    O     -3.81    7.752    -5.745
    H     -3.268    7.416    -6.515
    H     -3.233    7.809    -4.93
    SUBEND
    GROUP  95
    3
    O     -2.693    4.73    3.854
    H     -2.342    3.925    3.376
    H     -3.179    4.443    4.679
    SUBEND
    GROUP  96
    3
    O     1.001    -0.574    4.81
    H     0.553    0.313    4.696
    H     1.648    -0.72    4.062
    SUBEND
    GROUP  97
    3
    O     -7.658    3.829    -5.601
    H     -7.06    3.029    -5.656
    H     -8.518    3.635    -6.073
    SUBEND
    GROUP  98
    3
    O     1.26    6.271    8.504
    H     1.441    6.387    7.527
    H     0.355    6.637    8.721
    SUBEND
    GROUP  99
    3
    O     -2.775    -9.109    0.291
    H     -2.86    -8.211    0.723
    H     -1.809    -9.316    0.139
    SUBEND
    GROUP  100
    3
    O     3.256    -1.013    2.987
    H     3.539    -1.259    2.06
    H     3.855    -0.293    3.338
    SUBEND
    GROUP  101
    3
    O     0.21    -0.312    8.228
    H     1.026    -0.659    7.765
    H     0.428    0.548    8.688
    SUBEND
    GROUP  102
    3
    O     5.422    -0.784    -1.655
    H     5.497    -0.764    -2.652
    H     4.972    0.05    -1.337
    SUBEND
    GROUP  103
    3
    O     -1.59    -4.154    -5.957
    H     -1.997    -4.976    -5.559
    H     -1.274    -3.551    -5.225
    SUBEND
    GROUP  104
    3
    O     0.51    -8.72    3.751
    H     1.317    -8.458    4.28
    H     -0.042    -9.364    4.281
    SUBEND
    GROUP  105
    3
    O     -2.594    -6.607    -5.182
    H     -3.233    -6.683    -4.416
    H     -1.761    -7.12    -4.974
    SUBEND
    GROUP  106
    3
    O     -5.857    7.025    -0.001
    H     -4.915    7.129    0.32
    H     -6.458    7.622    0.53
    SUBEND
    GROUP  107
    3
    O     -0.705    -2.368    10.335
    H     -0.302    -2.039    9.481
    H     -1.387    -3.071    10.133
    SUBEND
    GROUP  108
    3
    O     -0.613    6.667    3.919
    H     -0.003    6.582    4.707
    H     -1.404    6.068    4.044
    SUBEND
    GROUP  109
    3
    O     3.935    -9.377    -3.564
    H     4.784    -8.856    -3.476
    H     3.704    -9.789    -2.683
    SUBEND
    GROUP  110
    3
    O     6.435    -3.938    -2.832
    H     7.169    -3.555    -3.391
    H     6.591    -3.706    -1.872
    SUBEND
    GROUP  111
    3
    O     6.896    8.206    0.362
    H     6.777    8.065    1.345
    H     6.022    8.469    -0.045
    SUBEND
    GROUP  112
    3
    O     -0.931    -3.296    -2.501
    H     -0.842    -2.655    -3.264
    H     -0.122    -3.232    -1.917
    SUBEND
    GROUP  113
    3
    O     -2.26    -0.566    -6.382
    H     -3.181    -0.898    -6.176
    H     -2.061    -0.717    -7.35
    SUBEND
    GROUP  114
    3
    O     -3.942    -6.403    0.843
    H     -4.632    -6.735    1.485
    H     -3.718    -5.452    1.057
    SUBEND
    GROUP  115
    3
    O     -6.161    -3.718    7.927
    H     -6.312    -3.364    8.85
    H     -5.542    -3.107    7.433
    SUBEND
    GROUP  116
    3
    O     -3.529    2.117    11.116
    H     -2.591    2.344    11.376
    H     -3.524    1.334    10.494
    SUBEND
    GROUP  117
    3
    O     11.264    0.732    2.673
    H     10.509    1.161    2.179
    H     11.435    1.232    3.522
    SUBEND
    GROUP  118
    3
    O     5.878    4.725    -8.717
    H     5.363    5.296    -8.078
    H     5.285    4.457    -9.477
    SUBEND
    GROUP  119
    3
    O     6.383    -1.828    5.578
    H     5.775    -2.616    5.484
    H     7.277    -2.134    5.904
    SUBEND
    GROUP  120
    3
    O     5.055    -6.955    6.321
    H     4.585    -7.29    7.138
    H     5.653    -7.672    5.963
    SUBEND
    GROUP  121
    3
    O     -2.944    -5.135    9.603
    H     -2.164    -5.688    9.895
    H     -3.022    -5.167    8.607
    SUBEND
    GROUP  122
    3
    O     -7.242    2.071    5.296
    H     -8.153    1.824    4.966
    H     -6.948    2.921    4.859
    SUBEND
    GROUP  123
    3
    O     -4.801    -10.888    0.386
    H     -4.064    -10.22    0.494
    H     -5.563    -10.466    -0.105
    SUBEND
    GROUP  124
    3
    O     1.498    -2.946    1.749
    H     2.0    -2.206    2.198
    H     2.01    -3.8    1.842
    SUBEND
    GROUP  125
    3
    O     2.527    9.263    4.264
    H     1.982    9.895    4.815
    H     3.379    9.052    4.743
    SUBEND
    GROUP  126
    3
    O     7.852    1.576    -5.351
    H     7.338    0.737    -5.531
    H     8.162    1.969    -6.217
    SUBEND
    GROUP  127
    3
    O     -5.735    4.508    -7.708
    H     -6.255    4.132    -6.941
    H     -4.806    4.137    -7.694
    SUBEND
    GROUP  128
    3
    O     1.852    5.922    -3.635
    H     1.113    5.297    -3.387
    H     2.305    5.592    -4.463
    SUBEND
    GROUP  129
    3
    O     -4.456    1.801    2.702
    H     -3.992    2.104    1.869
    H     -4.646    0.821    2.64
    SUBEND
    GROUP  130
    3
    O     0.803    -5.527    -3.252
    H     1.341    -5.551    -2.41
    H     0.008    -4.934    -3.122
    SUBEND
    GROUP  131
    3
    O     -7.448    4.67    3.716
    H     -7.111    4.066    2.994
    H     -8.163    5.263    3.348
    SUBEND
    GROUP  132
    3
    O     3.596    -0.597    8.511
    H     3.424    -0.862    9.46
    H     4.549    -0.31    8.412
    SUBEND
    GROUP  133
    3
    O     8.133    5.499    3.039
    H     8.974    5.936    2.719
    H     7.642    5.11    2.26
    SUBEND
    GROUP  134
    3
    O     -1.186    3.025    6.358
    H     -1.453    3.989    6.371
    H     -1.716    2.523    7.041
    SUBEND
    GROUP  135
    3
    O     1.391    6.827    5.842
    H     1.717    6.033    5.329
    H     1.576    7.659    5.32
    SUBEND
    GROUP  136
    3
    O     8.48    0.178    3.175
    H     8.689    -0.233    4.062
    H     8.429    1.172    3.272
    SUBEND
    GROUP  137
    3
    O     5.491    -2.645    -8.951
    H     6.099    -3.205    -8.389
    H     5.372    -3.076    -9.846
    SUBEND
    GROUP  138
    3
    O     5.858    -6.18    -7.286
    H     5.479    -6.48    -8.161
    H     5.775    -6.917    -6.615
    SUBEND
    GROUP  139
    3
    O     4.819    -9.959    3.19
    H     5.303    -10.736    2.788
    H     4.151    -9.607    2.534
    SUBEND
    GROUP  140
    3
    O     -10.22    -2.106    -2.896
    H     -11.165    -1.943    -3.179
    H     -9.63    -2.132    -3.703
    SUBEND
    GROUP  141
    3
    O     9.523    0.622    5.574
    H     10.389    0.614    6.075
    H     8.774    0.824    6.205
    SUBEND
    GROUP  142
    3
    O     3.768    2.327    -2.459
    H     2.96    2.318    -3.048
    H     4.573    2.567    -3.002
    SUBEND
    GROUP  143
    3
    O     9.057    -3.727    5.016
    H     8.826    -3.519    5.967
    H     9.288    -4.696    4.934
    SUBEND
    GROUP  144
    3
    O     -3.865    -9.077    -2.573
    H     -3.642    -9.53    -1.71
    H     -3.999    -8.099    -2.412
    SUBEND
    GROUP  145
    3
    O     7.735    6.089    -1.411
    H     7.706    6.786    -0.695
    H     6.871    6.092    -1.914
    SUBEND
    GROUP  146
    3
    O     2.451    -7.59    -6.329
    H     2.186    -7.189    -7.206
    H     3.252    -8.175    -6.459
    SUBEND
    GROUP  147
    3
    O     10.049    4.728    0.155
    H     9.866    5.617    0.576
    H     10.223    4.852    -0.822
    SUBEND
    GROUP  148
    3
    O     -6.754    6.196    5.779
    H     -7.052    5.609    5.027
    H     -7.543    6.682    6.156
    SUBEND
    GROUP  149
    3
    O     0.795    -3.52    -9.602
    H     0.443    -4.455    -9.558
    H     1.511    -3.401    -8.915
    SUBEND
    GROUP  150
    3
    O     -7.039    1.511    -3.64
    H     -6.551    1.817    -2.823
    H     -8.024    1.548    -3.473
    SUBEND
    GROUP  151
    3
    O     -3.164    -9.103    6.758
    H     -3.773    -8.477    7.245
    H     -2.413    -9.373    7.36
    SUBEND
    GROUP  152
    3
    O     -5.629    1.786    -5.896
    H     -4.658    1.779    -5.658
    H     -6.169    1.508    -5.102
    SUBEND
    GROUP  153
    3
    O     7.288    2.496    7.375
    H     7.76    3.141    7.975
    H     7.083    2.941    6.503
    SUBEND
    GROUP  154
    3
    O     -0.563    -1.687    -4.735
    H     0.383    -1.395    -4.876
    H     -1.178    -1.082    -5.241
    SUBEND
    GROUP  155
    3
    O     0.097    5.872    -7.772
    H     -0.007    4.886    -7.9
    H     -0.289    6.353    -8.559
    SUBEND
    GROUP  156
    3
    O     0.263    3.329    2.77
    H     -0.195    2.506    3.107
    H     -0.167    3.625    1.917
    SUBEND
    GROUP  157
    3
    O     -5.112    -3.742    3.386
    H     -6.023    -4.152    3.352
    H     -4.724    -3.716    2.465
    SUBEND
    GROUP  158
    3
    O     5.173    0.414    4.591
    H     5.914    0.938    4.169
    H     5.536    -0.445    4.951
    SUBEND
    GROUP  159
    3
    O     -0.54    9.346    4.364
    H     -0.519    8.387    4.082
    H     -1.136    9.862    3.749
    SUBEND
    GROUP  160
    3
    O     -7.739    -2.707    -1.775
    H     -7.119    -2.238    -2.405
    H     -8.675    -2.642    -2.119
    SUBEND
    GROUP  161
    3
    O     4.069    -1.93    0.595
    H     4.054    -2.91    0.792
    H     4.477    -1.777    -0.306
    SUBEND
    GROUP  162
    3
    O     7.679    -4.202    -7.817
    H     8.547    -4.383    -7.354
    H     6.957    -4.751    -7.397
    SUBEND
    GROUP  163
    3
    O     -4.112    -3.518    -7.265
    H     -3.62    -3.431    -8.131
    H     -3.457    -3.538    -6.51
    SUBEND
    GROUP  164
    3
    O     -4.079    2.718    8.002
    H     -4.036    1.739    7.799
    H     -5.026    2.979    8.185
    SUBEND
    GROUP  165
    3
    O     -0.788    -5.992    -8.417
    H     -0.874    -5.596    -7.502
    H     -1.656    -6.413    -8.68
    SUBEND
    GROUP  166
    3
    O     -0.642    -8.0    -2.36
    H     -1.093    -7.251    -1.876
    H     -0.617    -7.798    -3.339
    SUBEND
    GROUP  167
    3
    O     -5.431    -4.01    -2.659
    H     -6.327    -3.586    -2.795
    H     -4.768    -3.311    -2.392
    SUBEND
    GROUP  168
    3
    O     1.622    -4.606    7.267
    H     0.644    -4.448    7.405
    H     2.063    -3.751    6.996
    SUBEND
    GROUP  169
    3
    O     -9.426    -1.829    3.261
    H     -8.578    -1.754    3.786
    H     -9.786    -2.759    3.34
    SUBEND
    GROUP  170
    3
    O     10.397    -2.728    0.938
    H     9.987    -2.336    0.114
    H     11.372    -2.508    0.962
    SUBEND
    GROUP  171
    3
    O     -3.49    -10.263    -4.969
    H     -2.767    -9.841    -5.517
    H     -3.819    -9.607    -4.289
    SUBEND
    GROUP  172
    3
    O     -1.521    -7.2    2.797
    H     -1.357    -6.413    3.392
    H     -0.828    -7.899    2.97
    SUBEND
    GROUP  173
    3
    O     2.563    -4.792    -5.31
    H     1.916    -4.727    -4.55
    H     2.546    -5.719    -5.685
    SUBEND
    GROUP  174
    3
    O     2.837    -2.181    6.366
    H     2.273    -1.594    5.785
    H     3.201    -1.646    7.128
    SUBEND
    GROUP  175
    3
    O     -4.032    -6.368    -2.157
    H     -4.673    -5.671    -2.479
    H     -4.118    -6.467    -1.165
    SUBEND
    GROUP  176
    3
    O     -3.248    1.69    -4.498
    H     -2.674    2.482    -4.291
    H     -2.676    0.943    -4.835
    SUBEND
    GROUP  177
    3
    O     9.532    2.335    1.199
    H     9.808    3.202    0.786
    H     8.539    2.233    1.129
    SUBEND
    GROUP  178
    3
    O     4.296    6.036    3.312
    H     4.884    5.765    4.074
    H     3.344    6.057    3.617
    SUBEND
    GROUP  179
    3
    O     -4.003    0.618    -2.093
    H     -3.993    0.617    -3.093
    H     -4.888    0.953    -1.769
    SUBEND
    GROUP  180
    3
    O     6.312    5.31    5.167
    H     6.936    5.315    4.386
    H     6.368    6.187    5.644
    SUBEND
    GROUP  181
    3
    O     -6.267    -0.421    5.288
    H     -7.045    -1.049    5.313
    H     -6.538    0.461    5.671
    SUBEND
    GROUP  182
    3
    O     -4.077    0.335    6.986
    H     -4.824    -0.155    6.539
    H     -3.207    -0.105    6.762
    SUBEND
    GROUP  183
    3
    O     -1.592    10.18    -2.288
    H     -2.521    10.21    -2.657
    H     -1.428    10.996    -1.734
    SUBEND
    GROUP  184
    3
    O     -1.179    1.277    4.006
    H     -1.662    0.404    3.942
    H     -1.541    1.802    4.776
    SUBEND
    GROUP  185
    3
    O     -5.857    -7.312    2.548
    H     -5.09    -7.722    3.042
    H     -6.533    -8.017    2.337
    SUBEND
    GROUP  186
    3
    O     8.543    -2.902    -4.126
    H     8.959    -3.487    -4.823
    H     8.449    -1.973    -4.484
    SUBEND
    GROUP  187
    3
    O     -2.288    4.779    9.339
    H     -2.796    3.953    9.585
    H     -2.061    4.754    8.366
    SUBEND
    GROUP  188
    3
    O     -3.934    -3.208    5.916
    H     -3.188    -2.542    5.928
    H     -4.429    -3.137    5.05
    SUBEND
    GROUP  189
    3
    O     -0.872    -9.88    -6.056
    H     -0.065    -10.416    -5.807
    H     -0.715    -8.918    -5.833
    SUBEND
    GROUP  190
    3
    O     -2.461    4.695    -2.278
    H     -2.779    4.946    -3.192
    H     -1.851    3.906    -2.342
    SUBEND
    GROUP  191
    3
    O     6.344    -0.092    7.977
    H     6.51    -0.546    7.101
    H     6.343    0.899    7.843
    SUBEND
    GROUP  192
    3
    O     -5.698    -0.661    2.606
    H     -5.841    -0.727    3.593
    H     -6.565    -0.816    2.132
    SUBEND
    GROUP  193
    3
    O     -4.029    -2.72    10.246
    H     -5.009    -2.685    10.442
    H     -3.786    -3.634    9.923
    SUBEND
    GROUP  194
    3
    O     2.832    -3.188    -7.657
    H     2.732    -3.704    -6.806
    H     3.768    -3.282    -7.996
    SUBEND
    GROUP  195
    3
    O     1.073    -10.115    -2.625
    H     0.46    -9.352    -2.419
    H     1.445    -10.004    -3.547
    SUBEND
    GROUP  196
    3
    O     -6.62    3.126    1.407
    H     -5.909    2.655    1.93
    H     -6.194    3.705    0.711
    SUBEND
    GROUP  197
    3
    O     -0.677    8.512    -5.231
    H     -0.896    9.254    -4.597
    H     0.11    8.001    -4.887
    SUBEND
    GROUP  198
    3
    O     4.12    4.53    0.653
    H     4.223    5.225    1.364
    H     3.485    3.824    0.967
    SUBEND
    GROUP  199
    3
    O     -8.221    -2.456    5.669
    H     -8.808    -2.293    6.463
    H     -7.852    -3.384    5.712
    SUBEND
    GROUP  200
    3
    O     2.898    4.605    -5.775
    H     3.521    4.999    -6.45
    H     2.968    3.608    -5.798
    SUBEND
    GROUP  201
    3
    O     -8.042    -4.503    0.126
    H     -7.787    -3.888    -0.62
    H     -9.001    -4.768    0.027
    SUBEND
    GROUP  202
    3
    O     0.142    -7.397    -5.046
    H     0.431    -6.604    -4.511
    H     0.919    -7.748    -5.568
    SUBEND
    GROUP  203
    3
    O     -5.157    -1.438    -5.812
    H     -5.788    -0.913    -6.384
    H     -4.908    -2.285    -6.281
    SUBEND
    GROUP  204
    3
    O     -1.04    -5.021    4.465
    H     -1.767    -5.433    5.015
    H     -0.158    -5.409    4.733
    SUBEND
    GROUP  205
    3
    O     6.958    4.266    0.911
    H     5.988    4.074    0.766
    H     7.395    4.46    0.033
    SUBEND
    GROUP  206
    3
    O     7.345    0.71    0.51
    H     7.532    0.27    1.389
    H     6.36    0.714    0.342
    SUBEND
    GROUP  207
    3
    O     2.18    -0.941    -4.851
    H     2.768    -1.736    -4.7
    H     2.46    -0.474    -5.689
    SUBEND
    GROUP  208
    3
    O     1.874    4.72    4.35
    H     1.127    4.286    3.847
    H     2.47    4.016    4.736
    SUBEND
    GROUP  209
    3
    O     -3.182    3.268    -7.397
    H     -2.609    2.52    -7.062
    H     -3.481    3.066    -8.33
    SUBEND
    GROUP  210
    3
    O     -6.334    1.42    -0.932
    H     -7.057    0.73    -0.933
    H     -6.418    1.991    -0.115
    SUBEND
    GROUP  211
    3
    O     -11.485    0.121    1.494
    H     -10.502    -0.004    1.358
    H     -11.916    -0.768    1.646
    SUBEND
    GROUP  212
    3
    O     -4.428    6.45    7.562
    H     -5.324    6.26    7.16
    H     -4.448    6.234    8.538
    SUBEND
    GROUP  213
    3
    O     -7.198    8.279    2.233
    H     -6.522    8.005    2.917
    H     -7.442    9.239    2.372
    SUBEND
    GROUP  214
    3
    O     -0.931    10.111    0.639
    H     -0.955    9.372    -0.034
    H     -0.074    10.065    1.154
    SUBEND
    GROUP  215
    3
    O     6.652    -0.975    -5.911
    H     6.955    -1.129    -6.852
    H     6.039    -1.715    -5.634
    SUBEND
    GROUP  216
    3
    O     11.643    1.502    -0.57
    H     10.975    1.438    0.171
    H     11.176    1.745    -1.42
    SUBEND
    GROUP  217
    3
    O     -8.267    -2.766    -5.204
    H     -8.194    -1.919    -5.73
    H     -7.565    -3.41    -5.509
    SUBEND
    GROUP  218
    3
    O     4.001    -4.795    1.063
    H     4.818    -4.764    1.639
    H     3.835    -5.737    0.771
    SUBEND
    GROUP  219
    3
    O     -3.518    -0.073    -11.143
    H     -4.375    -0.493    -11.442
    H     -2.889    -0.009    -11.918
    SUBEND
    GROUP  220
    3
    O     5.278    8.33    -4.17
    H     5.812    8.57    -3.36
    H     5.813    8.525    -4.992
    SUBEND
    GROUP  221
    3
    O     -7.165    5.42    -3.118
    H     -6.784    4.835    -2.402
    H     -7.286    4.886    -3.955
    SUBEND
    GROUP  222
    3
    O     4.501    8.636    -0.932
    H     4.421    7.683    -1.224
    H     3.623    9.097    -1.055
    SUBEND
    GROUP  223
    3
    O     -1.648    -10.25    4.458
    H     -2.159    -10.03    3.627
    H     -2.211    -10.044    5.259
    SUBEND
    GROUP  224
    3
    O     -1.212    7.616    8.694
    H     -0.792    8.473    8.398
    H     -2.05    7.814    9.203
    SUBEND
    GROUP  225
    3
    O     -9.049    1.489    0.827
    H     -8.587    2.255    1.272
    H     -8.522    0.652    0.972
    SUBEND
  END
EndEngine
eor