MT from job 1405 (LKD) GPU test-2       
           1
    16.680000    0.000000    0.000000
     0.000000   16.680000    0.041700
     0.000000    0.041700   16.680000
   Si   O    C    H 
    69   102    45   208
Direct configuration=     1
   0.00983469  0.04950797  0.95011505
   0.22994814  0.07684807  0.47498302
   0.06540712  0.24417101  0.11598380
   0.25872124  0.32493554  0.29985996
   0.05110464  0.08598161  0.51502668
   0.17494529  0.07636469  0.89572539
   0.00766374  0.18880091  0.66281930
   0.17400250  0.20341077  0.75691298
   0.05755058  0.37249606  0.98170017
   0.26977658  0.43837387  0.44965033
   0.08385447  0.65010199  0.14167762
   0.26212395  0.59695887  0.15629720
   0.10144258  0.38922119  0.48055114
   0.21201167  0.33280402  0.88311836
   0.02005951  0.71958797  0.63526644
   0.25436847  0.64429679  0.76904818
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   0.23574313  0.85651830  0.27487974
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   0.20677326  0.01273244  0.18089276
   0.13429009  0.75760544  0.48693796
   0.25584724  0.77039124  0.90470386
   0.04020684  0.96541507  0.64847061
   0.17135307  0.91418346  0.81041156
   0.34456963  0.06379392  0.96054844
   0.64383391  0.01021221  0.37217288
   0.47931312  0.18653651  0.01911713
   0.64236069  0.28620337  0.17584194
   0.38799780  0.01562183  0.54662419
   0.56498063  0.07820818  0.80022334
   0.48869144  0.16240761  0.48959395
   0.59471605  0.30189831  0.56402177
   0.46920012  0.30004592  0.87787588
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   0.72801849  0.48631935  0.55963810
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   0.97504314  0.79974038  0.38805738
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   0.27562565  0.68780700  0.85487240
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   0.63628981  0.79583130  0.93435926
   0.73288246  0.89290005  0.13994551
   0.81671391  0.20252189  0.07789711
   0.86260005  0.31052957  0.18624484
   0.68928554  0.05533895  0.44851440
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Direct configuration=     6
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Direct configuration=     7
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Direct configuration=     8
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Direct configuration=     9
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Direct configuration=    17
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Direct configuration=    18
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Direct configuration=    25
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Direct configuration=    27
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Direct configuration=    34
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Direct configuration=    35
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Direct configuration=    36
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Direct configuration=    41
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Direct configuration=    42
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Direct configuration=    43
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Direct configuration=    44
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Direct configuration=    45
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Direct configuration=    49
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Direct configuration=    51
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Direct configuration=    53
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Direct configuration=    54
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Direct configuration=    61
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Direct configuration=    62
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Direct configuration=    68
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Direct configuration=    71
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Direct configuration=    79
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Direct configuration=    80
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Direct configuration=    85
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Direct configuration=    87
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Direct configuration=    88
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   0.79178086  0.01100721  0.74756047
Direct configuration=    89
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Direct configuration=    98
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Direct configuration=   100
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Direct configuration=   101
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Direct configuration=   102
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   0.79185349  0.01095369  0.74751126
Direct configuration=   103
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Direct configuration=   104
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Direct configuration=   105
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Direct configuration=   106
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   0.92213041  0.11803678  0.94436347
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   0.33413130  0.66405317  0.10673503
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   0.75691850  0.56555211  0.67959299
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   0.13784573  0.56467505  0.72181654
   0.03208858  0.86206949  0.50615106
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   0.90237452  0.32200941  0.99675162
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   0.03986213  0.14677318  0.38112450
   0.90449253  0.13957150  0.00410863
   0.29423555  0.46715762  0.09080905
   0.24028148  0.54345506  0.29186086
   0.15398365  0.55322525  0.82687272
   0.09044618  0.88119327  0.42079941
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   0.80044824  0.51130652  0.30573864
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   0.82628990  0.08475646  0.11736223
   0.69785904  0.07357819  0.91619740
   0.91735761  0.29761191  0.32928797
   0.79756027  0.10574276  0.31957047
   0.90114394  0.62208850  0.26669100
   0.71536142  0.56970409  0.33207501
   0.06967896  0.75404269  0.70095657
   0.10803694  0.64159434  0.78943369
   0.58633223  0.38340966  0.53110360
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   0.57020564  0.00776940  0.92043370
   0.32145176  0.52719129  0.75887962
   0.41958787  0.58042506  0.59749847
   0.53740353  0.74235312  0.72617415
   0.33912243  0.63097591  0.46716025
   0.52369873  0.59747055  0.61703053
   0.47512273  0.50857059  0.65368395
   0.47579584  0.70558133  0.86996517
   0.68020681  0.42707654  0.75341772
   0.25100889  0.51493559  0.40920305
   0.21273320  0.51397828  0.04078462
   0.70244553  0.21582867  0.40282234
   0.53661534  0.43117625  0.36692483
   0.62570707  0.70598107  0.56041803
   0.54221082  0.82858491  0.28851961
   0.79280445  0.31892487  0.34634580
   0.45230983  0.64427626  0.25457650
   0.31001499  0.62386640  0.29491451
   0.24335751  0.78059888  0.23048726
   0.26584155  0.07572419  0.16479183
   0.18980607  0.03409423  0.34915508
   0.85988693  0.68784827  0.51722353
   0.60809077  0.50422915  0.49877512
   0.29471428  0.86044917  0.34157675
   0.36956511  0.81476539  0.39848214
   0.71203076  0.41368360  0.60637137
   0.81669484  0.74759960  0.70602329
   0.79456154  0.69594660  0.38431998
   0.77310834  0.81276220  0.59393639
   0.01922197  0.18611267  0.06904051
   0.14617164  0.39703986  0.30118323
   0.08598026  0.90108961  0.79227938
   0.30794591  0.78696364  0.70388941
   0.81497728  0.84483352  0.97932383
   0.79185898  0.01092866  0.74750726
Direct configuration=   107
   0.00980075  0.05026152  0.94947308
   0.22964031  0.07667633  0.47445579
   0.06802144  0.24479858  0.11518754
   0.25918982  0.32633012  0.29935206
   0.05087169  0.08602055  0.51497861
   0.17523108  0.07696394  0.89521128
   0.00698184  0.18918771  0.66255746
   0.17352882  0.20496653  0.75626827
   0.05856176  0.37350050  0.98132849
   0.27019402  0.43857114  0.44993495
   0.08295183  0.65016534  0.14225745
   0.26102210  0.59625378  0.15676902
   0.10185541  0.38907406  0.48028802
   0.21234754  0.33376303  0.88202568
   0.02007732  0.71938270  0.63523113
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Direct configuration=   108
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Direct configuration=   109
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   0.79186031  0.01092610  0.74750704
Direct configuration=   110
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Direct configuration=   111
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Direct configuration=   112
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Direct configuration=   113
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Direct configuration=   114
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   0.36956510  0.81476549  0.39848220
   0.71203093  0.41368341  0.60637122
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   0.81497750  0.84483364  0.97932399
   0.79185902  0.01092858  0.74750725
Direct configuration=   115
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   0.00562027  0.46952099  0.34172144
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   0.92213045  0.11803685  0.94436341
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   0.13784575  0.56467499  0.72181661
   0.03208849  0.86206951  0.50615112
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   0.90449250  0.13957151  0.00410854
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   0.24028148  0.54345475  0.29186076
   0.15398373  0.55322521  0.82687279
   0.09044619  0.88119326  0.42079946
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   0.82629020  0.08475644  0.11736250
   0.69785910  0.07357817  0.91619745
   0.91735787  0.29761178  0.32928815
   0.79756028  0.10574288  0.31957046
   0.90114392  0.62208850  0.26669108
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   0.06967898  0.75404267  0.70095654
   0.10803694  0.64159428  0.78943377
   0.58633217  0.38340976  0.53110370
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   0.57020565  0.00776936  0.92043367
   0.32145181  0.52719128  0.75887965
   0.41958784  0.58042507  0.59749852
   0.53740360  0.74235311  0.72617415
   0.33912241  0.63097588  0.46716021
   0.52369869  0.59747052  0.61703068
   0.47512267  0.50857047  0.65368386
   0.47579591  0.70558132  0.86996512
   0.68020692  0.42707649  0.75341764
   0.25100882  0.51493572  0.40920322
   0.21273310  0.51397835  0.04078442
   0.70244562  0.21582871  0.40282219
   0.53661534  0.43117646  0.36692470
   0.62570708  0.70598097  0.56041807
   0.54221077  0.82858475  0.28851954
   0.79280440  0.31892491  0.34634574
   0.45230971  0.64427637  0.25457643
   0.31001486  0.62386614  0.29491453
   0.24335745  0.78059891  0.23048722
   0.26584145  0.07572422  0.16479174
   0.18980605  0.03409426  0.34915507
   0.85988701  0.68784824  0.51722348
   0.60809079  0.50422919  0.49877515
   0.29471425  0.86044914  0.34157675
   0.36956511  0.81476544  0.39848217
   0.71203085  0.41368351  0.60637129
   0.81669485  0.74759953  0.70602336
   0.79456159  0.69594664  0.38431992
   0.77310834  0.81276216  0.59393643
   0.01922222  0.18611287  0.06904042
   0.14617166  0.39703992  0.30118313
   0.08598029  0.90108956  0.79227941
   0.30794591  0.78696372  0.70388938
   0.81497739  0.84483358  0.97932391
   0.79185900  0.01092862  0.74750725
Direct configuration=   116
   0.00980085  0.05025738  0.94948077
   0.22962963  0.07667336  0.47445204
   0.06800758  0.24477042  0.11524376
   0.25918608  0.32630793  0.29935474
   0.05087791  0.08602586  0.51497925
   0.17522306  0.07696662  0.89521956
   0.00700640  0.18917996  0.66255215
   0.17353438  0.20496100  0.75629449
   0.05852726  0.37347668  0.98132618
   0.27018120  0.43856673  0.44993489
   0.08296957  0.65015690  0.14224659
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Direct configuration=   117
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Direct configuration=   118
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Direct configuration=   119
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   0.50882688  0.32693682  0.21298769
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   0.90247573  0.00273583  0.67681043
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   0.28940953  0.45818200  0.86048278
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   0.32810097  0.54159336  0.96715898
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   0.93896478  0.17199696  0.90980092
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   0.13786044  0.56467122  0.72183338
   0.03207488  0.86205662  0.50614561
   0.04541898  0.64307653  0.51378372
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   0.90242802  0.32199941  0.99674529
   0.70421357  0.46612609  0.31037161
   0.03986353  0.14676999  0.38111284
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   0.29422171  0.46714550  0.09079077
   0.24028607  0.54338276  0.29185448
   0.15399195  0.55320814  0.82688917
   0.09045084  0.88120023  0.42080703
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   0.82633632  0.08474223  0.11743710
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   0.79754833  0.10576988  0.31956783
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   0.33911889  0.63097813  0.46715933
   0.52369266  0.59745278  0.61704312
   0.47511056  0.50853035  0.65366424
   0.47581236  0.70558428  0.86995172
   0.68023127  0.42706823  0.75340135
   0.25099425  0.51496966  0.40923365
   0.21270793  0.51400680  0.04073429
   0.70246563  0.21582493  0.40280443
   0.53662850  0.43122084  0.36690506
   0.62572113  0.70596491  0.56041674
   0.54219804  0.82854725  0.28851596
   0.79276525  0.31892556  0.34633925
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   0.30998683  0.62381796  0.29491426
   0.24334513  0.78060991  0.23048105
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   0.18979306  0.03410496  0.34914820
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   0.60808300  0.50423292  0.49879376
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   0.36956644  0.81477100  0.39848554
   0.71205808  0.41366147  0.60636619
   0.81669656  0.74760548  0.70602269
   0.79456728  0.69596137  0.38430734
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   0.30793855  0.78696784  0.70388542
   0.81499497  0.84484188  0.97933442
   0.79187608  0.01093967  0.74751618
Direct configuration=   120
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Direct configuration=   121
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   0.81500360  0.84484297  0.97934133
   0.79187545  0.01093709  0.74752688
Direct configuration=   122
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Direct configuration=   123
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   0.81500774  0.84484212  0.97934766
   0.79188077  0.01094246  0.74753359
Direct configuration=   124
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   0.52370173  0.59743442  0.61704507
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   0.47584446  0.70558795  0.86992686
   0.68026105  0.42706729  0.75337705
   0.25097432  0.51501650  0.40927861
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   0.53664203  0.43128675  0.36689205
   0.62575163  0.70593154  0.56042606
   0.54217739  0.82848989  0.28851134
   0.79270403  0.31893036  0.34633589
   0.45228344  0.64431270  0.25451160
   0.30994853  0.62375852  0.29491203
   0.24332624  0.78063455  0.23047631
   0.26580156  0.07575833  0.16476418
   0.18977675  0.03410975  0.34916410
   0.85991592  0.68784861  0.51721268
   0.60809822  0.50423155  0.49882705
   0.29470690  0.86041988  0.34156729
   0.36956143  0.81477814  0.39848292
   0.71211205  0.41364074  0.60636197
   0.81670088  0.74760937  0.70602034
   0.79457130  0.69598972  0.38428956
   0.77310878  0.81273674  0.59394982
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   0.14617223  0.39701653  0.30112712
   0.08601265  0.90109363  0.79230832
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   0.81501129  0.84484138  0.97935308
   0.79188532  0.01094706  0.74753933
Direct configuration=   125
   0.00978888  0.05028706  0.94944134
   0.22963835  0.07666646  0.47443641
   0.06808426  0.24481764  0.11529132
   0.25920752  0.32635532  0.29932850
   0.05087010  0.08602670  0.51498510
   0.17524507  0.07698715  0.89519377
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Direct configuration=   126
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Direct configuration=   127
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Direct configuration=   128
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Direct configuration=   129
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Direct configuration=   130
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Direct configuration=   131
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Direct configuration=   132
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   0.81503207  0.84483735  0.97938466
   0.79189143  0.01095483  0.74756716
Direct configuration=   133
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   0.53745018  0.74241686  0.72616099
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   0.52370919  0.59740198  0.61705697
   0.47507305  0.50841266  0.65352319
   0.47588462  0.70560415  0.86989068
   0.68031766  0.42706673  0.75332663
   0.25094270  0.51507900  0.40936415
   0.21266367  0.51412866  0.04066243
   0.70256870  0.21578136  0.40277564
   0.53667850  0.43139990  0.36685988
   0.62580102  0.70586239  0.56045517
   0.54214380  0.82839383  0.28850424
   0.79270683  0.31898205  0.34631023
   0.45223799  0.64436661  0.25443581
   0.30987792  0.62364337  0.29490202
   0.24328993  0.78067503  0.23046535
   0.26575826  0.07579204  0.16474238
   0.18974188  0.03412127  0.34917296
   0.85994102  0.68784788  0.51720190
   0.60810578  0.50424271  0.49888822
   0.29469061  0.86039367  0.34154711
   0.36954929  0.81479037  0.39847760
   0.71220080  0.41360531  0.60634554
   0.81670092  0.74760099  0.70602153
   0.79457720  0.69603235  0.38425959
   0.77310653  0.81272020  0.59397045
   0.01941212  0.18628337  0.06897177
   0.14616509  0.39698316  0.30106501
   0.08604896  0.90110809  0.79233391
   0.30790306  0.78698479  0.70388056
   0.81503774  0.84483704  0.97939127
   0.79188861  0.01095313  0.74757177
Direct configuration=   134
   0.00977051  0.05032755  0.94940995
   0.22964195  0.07666645  0.47441691
   0.06813635  0.24494004  0.11520954
   0.25925748  0.32642300  0.29930360
   0.05087738  0.08601145  0.51497088
   0.17526075  0.07700135  0.89515440
   0.00697181  0.18916745  0.66250406
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Direct configuration=   135
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Direct configuration=   137
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Direct configuration=   139
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   0.79187664  0.01095346  0.74760668
Direct configuration=   140
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Direct configuration=   141
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Direct configuration=   142
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   0.29391608  0.46712486  0.09059340
   0.24031558  0.54265925  0.29181306
   0.15403950  0.55308538  0.82699700
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   0.91836913  0.29751206  0.32972806
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   0.71496078  0.56931540  0.33211446
   0.06987473  0.75420976  0.70084847
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   0.69660361  0.10908491  0.73991570
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   0.57025539  0.00754082  0.92052952
   0.32157483  0.52739106  0.75883536
   0.41957954  0.58050880  0.59757716
   0.53752219  0.74244059  0.72615232
   0.33906341  0.63106785  0.46717492
   0.52370850  0.59733400  0.61713501
   0.47502917  0.50827225  0.65334160
   0.47594236  0.70565913  0.86981914
   0.68039807  0.42706213  0.75317445
   0.25086311  0.51518509  0.40959939
   0.21258242  0.51427636  0.04053665
   0.70274169  0.21559009  0.40280802
   0.53675669  0.43170443  0.36674477
   0.62591812  0.70571016  0.56050228
   0.54206301  0.82816542  0.28845691
   0.79268229  0.31911656  0.34625687
   0.45212690  0.64448860  0.25428112
   0.30970459  0.62333035  0.29490182
   0.24318053  0.78075430  0.23041543
   0.26563698  0.07585089  0.16469034
   0.18966314  0.03413565  0.34916396
   0.85999532  0.68782444  0.51714953
   0.60813451  0.50432183  0.49901589
   0.29464436  0.86035647  0.34151110
   0.36952657  0.81481006  0.39847675
   0.71239222  0.41350643  0.60625680
   0.81668759  0.74754996  0.70603983
   0.79460147  0.69611805  0.38420945
   0.77309458  0.81268859  0.59402924
   0.01953300  0.18648328  0.06880606
   0.14615479  0.39692879  0.30091194
   0.08612625  0.90113608  0.79236903
   0.30787200  0.78703306  0.70386967
   0.81512601  0.84484590  0.97948760
   0.79185633  0.01094329  0.74762432
Direct configuration=   143
   0.00977648  0.05036326  0.94935724
   0.22964484  0.07665232  0.47437734
   0.06825216  0.24504396  0.11515137
   0.25933446  0.32650543  0.29926294
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Direct configuration=   144
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Direct configuration=   145
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Direct configuration=   146
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   0.19712775  0.46392369  0.13378761
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   0.13802345  0.56466942  0.72192647
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   0.90257985  0.32204374  0.99679504
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   0.03988081  0.14669720  0.38097158
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   0.24031591  0.54275039  0.29183232
   0.15402857  0.55309646  0.82698464
   0.09046252  0.88125591  0.42092986
   0.13042994  0.64015824  0.57793125
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   0.39756731  0.14840958  0.60498280
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   0.82672079  0.08477831  0.11793673
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   0.41957036  0.58050134  0.59757535
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   0.52371200  0.59735131  0.61711498
   0.47503817  0.50830191  0.65337802
   0.47593000  0.70564871  0.86983527
   0.68038345  0.42706496  0.75320842
   0.25088211  0.51515974  0.40954890
   0.21259805  0.51424673  0.04055835
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   0.53674044  0.43163439  0.36677275
   0.62589354  0.70574096  0.56049493
   0.54208136  0.82821631  0.28846720
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   0.36953561  0.81480386  0.39847734
   0.71235272  0.41352920  0.60627972
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   0.79459497  0.69610070  0.38421818
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   0.81510491  0.84484213  0.97946323
   0.79186818  0.01094922  0.74761402
Direct configuration=   147
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Direct configuration=   148
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Direct configuration=   149
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   0.79186850  0.01094938  0.74761375
Direct configuration=   150
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   0.17673812  0.64995088  0.16501583
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   0.81669141  0.74757224  0.70602971
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   0.81510432  0.84484203  0.97946256
   0.79186851  0.01094939  0.74761374
Direct configuration=   151
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   0.54785172  0.36408656  0.73333960
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Direct configuration=   153
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Direct configuration=   154
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Direct configuration=   155
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Direct configuration=   156
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Direct configuration=   157
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