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mirror of https://github.com/triqs/dft_tools synced 2024-11-14 10:03:46 +01:00
dft_tools/test/plovasp/proj_shell/projshells.out
Oleg E. Peil f86038a7fd Fixed tests to make them runnable with build pytriqs
All imports inside the test cases refer now to paths relative
to TRIQS python library path. For example,

`import vaspio`

is replaced with

`import applications.dft.converters.plovasp.vasio`

In this way all tests can be executed wtih `build_pytriqs` provided
that the package is installed (the same practice as with other
'dft_tools' tests).

Also, the underscore can now be removed from subdirectory names
because there is no more conflict with module names.
2016-03-10 12:24:05 +01:00

1789 lines
47 KiB
Plaintext

pars: {'ion_list': array([1]), 'user_index': 1, 'lshell': 2}
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10 22
1 0.000000 -0.000000
2 -0.000000 -0.000000
3 0.096400 0.049675
4 -0.311440 -0.160485
5 0.160218 0.082560
1 -0.000000 0.000000
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4 0.540345 0.080546
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5 -0.154163 0.223462
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5 -0.000000 0.000000
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4 -0.000734 0.003065
5 -0.015251 0.063699
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5 -0.000000 0.000000
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4 -0.000000 -0.000000
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4 -0.005227 -0.006798
5 -0.392203 -0.510100
10 22
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2 0.122358 -0.328296
3 0.037874 -0.101618
4 -0.000000 -0.000000
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4 -0.000000 -0.000000
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4 -0.108105 0.302386
5 -0.000000 -0.000000
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5 -0.000000 -0.000000
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4 -0.000000 -0.000000
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1 -0.000000 -0.000000
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10 21
1 0.027815 -0.191103
2 0.027815 -0.191103
3 -0.000000 0.000000
4 0.027815 -0.191103
5 0.000000 -0.000000
1 -0.014945 -0.012554
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4 -0.036454 -0.030661
5 -0.436703 -0.367232
1 -0.017451 0.063933
2 0.004266 -0.015662
3 0.150253 -0.550448
4 0.013185 -0.048271
5 0.044334 -0.162094
1 0.123480 0.321731
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5 0.000000 0.000000
1 -0.030240 -0.502397
2 0.015769 0.252186
3 -0.006401 -0.106336
4 0.014471 0.250211
5 0.000159 0.000241
1 0.000928 0.001001
2 0.415702 0.129092
3 0.000196 0.000212
4 -0.416630 -0.130093
5 0.101711 0.031672
1 -0.000836 0.001689
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3 -0.004090 0.008260
4 -0.008111 0.016379
5 0.048166 -0.097269
1 -0.021290 -0.006267
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3 -0.104124 -0.030648
4 0.012211 0.003594
5 -0.008842 -0.002602
1 -0.000000 -0.000000
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5 -0.000000 -0.000000
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4 -0.444511 -0.096088
5 -0.040086 -0.008665
1 0.520310 -0.090346
2 -0.255775 0.044412
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4 -0.264529 0.045932
5 -0.000393 0.000068
10 21
1 -0.181157 -0.066905
2 0.181157 0.066905
3 -0.000000 -0.000000
4 -0.181157 -0.066905
5 0.000000 0.000000
1 -0.016980 -0.009135
2 -0.059204 -0.031567
3 -0.146197 -0.078647
4 -0.042223 -0.022433
5 0.504179 0.268429
1 0.066186 0.004529
2 0.016429 0.001196
3 0.569850 0.038995
4 -0.049757 -0.003333
5 0.165669 0.010620
1 0.297146 0.174535
2 -0.297146 -0.174535
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4 0.297146 0.174535
5 -0.000000 -0.000000
1 0.126831 0.477979
2 0.085006 0.317160
3 -0.026845 -0.101167
4 -0.041825 -0.160819
5 0.005277 0.019105
1 0.093389 -0.006887
2 -0.380073 0.032366
3 -0.019766 0.001458
4 -0.473462 0.039252
5 -0.104302 0.008752
1 -0.010877 -0.012473
2 -0.013923 -0.015966
3 0.053195 0.061003
4 -0.003046 -0.003493
5 -0.047915 -0.054947
1 -0.009664 0.011350
2 0.004459 -0.005238
3 0.047262 -0.055509
4 0.014123 -0.016587
5 0.052471 -0.061627
1 0.000000 -0.000000
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5 -0.000000 0.000000
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1 -0.003760 -0.006789
2 -0.223444 -0.403452
3 -0.000292 -0.000527
4 -0.219684 -0.396663
5 0.019869 0.035875
1 -0.493998 -0.186594
2 -0.240708 -0.090921
3 -0.038364 -0.014491
4 0.253283 0.095671
5 -0.000564 -0.000213
10 22
1 -0.000000 0.000000
2 0.206567 -0.282984
3 -0.063939 0.087592
4 -0.000000 0.000000
5 0.106267 -0.145579
1 -0.000000 0.000000
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4 -0.000000 0.000000
5 -0.135293 -0.012492
1 -0.000000 0.000000
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4 0.000000 0.000000
5 0.271470 0.002293
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4 -0.226021 -0.228120
5 -0.000000 0.000000
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4 -0.300783 -0.289232
5 0.000000 0.000000
1 -0.000000 0.000000
2 0.003122 -0.000427
3 0.039046 -0.005344
4 0.000000 -0.000000
5 -0.064894 0.008882
1 -0.223192 0.132756
2 0.000000 -0.000000
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4 0.223192 -0.132756
5 0.000000 -0.000000
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4 -0.000000 -0.000000
5 0.082391 0.013862
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5 -0.029822 0.002866
1 -0.344780 -0.427776
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5 -0.000000 -0.000000
1 -0.473084 -0.278133
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4 -0.473081 -0.278131
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4 -0.000000 0.000000
5 0.020396 -0.030000
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2 -0.008573 -0.000143
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5 0.643358 0.010747
10 21
1 -0.192383 0.016815
2 -0.192383 0.016815
3 -0.000000 -0.000000
4 0.192383 -0.016815
5 0.000000 -0.000000
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2 -0.063669 -0.021398
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4 -0.045103 -0.015164
5 -0.540692 -0.181745
1 -0.063803 -0.017846
2 0.015570 0.004349
3 -0.549335 -0.153654
4 -0.048233 -0.013498
5 -0.162363 -0.045477
1 0.344409 0.011845
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4 -0.344409 -0.011845
5 -0.000000 -0.000000
1 -0.493511 0.034977
2 0.166930 -0.011559
3 0.104455 -0.007403
4 -0.326581 0.023418
5 0.019509 -0.001449
1 -0.065456 -0.065258
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3 0.013854 0.013812
4 0.271726 0.268850
5 -0.074409 -0.073681
1 -0.002555 0.016539
2 -0.000666 0.004310
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4 -0.003221 0.020849
5 0.010975 -0.071039
1 -0.014395 0.002965
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4 0.006997 -0.001441
5 -0.080165 0.016511
1 0.000000 -0.000000
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5 0.000000 -0.000000
1 -0.002389 0.000871
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4 0.428507 -0.156198
5 0.038533 -0.014046
1 -0.323313 0.417581
2 0.160306 -0.207047
3 -0.025109 0.032430
4 -0.163002 0.210529
5 -0.000121 0.000156
10 21
1 -0.039328 0.189070
2 0.039328 -0.189070
3 0.000000 -0.000000
4 0.039328 -0.189070
5 -0.000000 0.000000
1 0.008706 -0.017308
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3 -0.074954 0.149018
4 -0.021429 0.042663
5 0.256316 -0.510183
1 -0.018895 0.063565
2 -0.004674 0.015698
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4 -0.014220 0.047868
5 0.047452 -0.159915
1 -0.059241 0.339483
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4 0.059241 -0.339483
5 -0.000000 0.000000
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3 0.020168 0.104602
4 0.047626 0.246557
5 -0.000004 -0.000134
1 0.000111 -0.000621
2 -0.143683 0.411185
3 0.000024 -0.000132
4 0.143794 -0.411806
5 0.035130 -0.100569
1 -0.006922 -0.021125
2 -0.003834 -0.011702
3 -0.033855 -0.103316
4 -0.003088 -0.009423
5 0.002108 0.006435
1 -0.001156 0.000763
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3 -0.005652 0.003730
4 -0.016645 0.010986
5 -0.090740 0.059888
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4 -0.000000 0.000000
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1 -0.327693 -0.162547
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4 0.327698 0.162549
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2 0.438728 -0.138031
3 -0.000383 0.000121
4 -0.433792 0.136478
5 0.039122 -0.012308
1 -0.284411 0.444966
2 -0.139790 0.218704
3 0.022088 -0.034556
4 -0.144617 0.226256
5 0.000216 -0.000339
10 23
1 -0.000000 -0.000000
2 0.000000 -0.000000
3 -0.170188 -0.306497
4 0.000000 -0.000000
5 -0.000000 0.000000
1 -0.000000 -0.000000
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4 -0.090510 -0.137008
5 0.000000 0.000000
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2 0.132387 0.097145
3 0.000000 -0.000000
4 0.000016 0.000012
5 -0.000000 -0.000000
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3 0.000000 -0.000000
4 0.506570 0.234606
5 -0.000000 -0.000000
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2 -0.069652 -0.553897
3 0.000000 -0.000000
4 0.001765 0.003227
5 -0.000000 -0.000000
1 0.000000 -0.000000
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3 -0.047786 0.142749
4 0.000000 -0.000000
5 -0.000000 0.000000
1 -0.000000 -0.000000
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5 0.017885 -0.023215
1 0.000000 0.000000
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4 0.098195 0.050742
5 -0.000000 -0.000000
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4 -0.000039 -0.000002
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4 -0.000000 0.000000
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1 -0.000000 -0.000000
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5 0.000000 0.000000
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4 0.757402 -0.059487
5 -0.000000 0.000000
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4 -0.000000 0.000000
5 -0.383485 0.662415
1 0.000000 0.000000
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3 0.217807 -0.612357
4 -0.000000 0.000000
5 -0.000000 0.000000
10 22
1 0.000000 -0.000000
2 -0.000000 0.000000
3 0.075085 -0.078248
4 -0.242578 0.252796
5 0.124792 -0.130049
1 0.000000 -0.000000
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3 -0.032650 0.074945
4 -0.218195 0.500850
5 -0.054265 0.124561
1 0.000000 -0.000000
2 -0.000000 0.000000
3 -0.034080 -0.488849
4 -0.000000 -0.000001
5 0.018880 0.270823
1 0.134733 -0.291498
2 -0.134733 0.291498
3 -0.000000 -0.000000
4 0.000000 -0.000000
5 -0.000000 0.000000
1 -0.035023 -0.415811
2 -0.035023 -0.415811
3 0.000000 0.000000
4 -0.000000 0.000000
5 0.000000 -0.000000
1 0.000000 -0.000000
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3 -0.039039 0.005394
4 -0.003122 0.000431
5 -0.064883 0.008965
1 0.118338 -0.231160
2 -0.118338 0.231160
3 -0.000000 0.000000
4 -0.000000 0.000000
5 0.000000 -0.000000
1 -0.000000 -0.000000
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3 -0.107982 -0.105279
4 -0.000000 -0.000000
5 0.059822 0.058325
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3 -0.053358 -0.008791
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5 0.029560 0.004870
1 -0.398173 -0.378581
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4 -0.000000 -0.000000
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1 -0.278797 -0.472693
2 -0.278795 -0.472690
3 -0.000000 -0.000000
4 -0.000000 -0.000000
5 -0.000000 -0.000000
1 -0.000000 -0.000000
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3 -0.011117 -0.018784
4 0.301709 0.509812
5 -0.018476 -0.031219
1 0.000000 -0.000000
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3 -0.023966 0.386408
4 -0.000531 0.008558
5 -0.039831 0.642214
10 22
1 0.000000 0.000000
2 -0.000000 -0.000000
3 0.073726 0.079530
4 0.238186 0.256938
5 0.122533 0.132180
1 0.000000 0.000000
2 0.000000 -0.000000
3 -0.032660 -0.074940
4 0.218265 0.500820
5 -0.054282 -0.124554
1 0.000000 0.000000
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3 -0.142248 -0.468935
4 0.000000 0.000001
5 0.078805 0.259791
1 0.257353 -0.192076
2 0.257353 -0.192076
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4 0.000000 0.000000
5 -0.000000 0.000000
1 0.242856 -0.339332
2 -0.242856 0.339332
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4 -0.000000 0.000000
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2 -0.000000 -0.000000
3 -0.018102 -0.035006
4 0.001447 0.002799
5 -0.030086 -0.058181
1 -0.003759 0.259663
2 -0.003759 0.259663
3 -0.000000 0.000000
4 0.000000 -0.000000
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3 -0.121277 -0.089642
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5 0.067188 0.049662
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5 -0.020518 -0.021830
1 0.272774 -0.476927
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5 0.000000 -0.000000
1 -0.009454 -0.548705
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4 -0.000000 -0.000000
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4 0.113773 -0.581371
5 0.006967 -0.035602
1 -0.000000 0.000000
2 0.000000 -0.000000
3 -0.147566 0.357925
4 0.003268 -0.007927
5 -0.245256 0.594873
10 22
1 -0.000000 0.000000
2 -0.312479 0.158451
3 0.096722 -0.049046
4 0.000000 -0.000000
5 -0.160753 0.081514
1 0.000000 -0.000000
2 -0.413634 0.356885
3 -0.061895 0.053403
4 -0.000000 0.000000
5 0.102871 -0.088757
1 0.000000 -0.000000
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3 0.086464 0.482347
4 -0.000000 -0.000000
5 0.047901 0.267221
1 0.241882 -0.211228
2 -0.000000 -0.000000
3 -0.000000 -0.000000
4 -0.241882 0.211228
5 0.000000 -0.000000
1 -0.417228 -0.006811
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3 0.000000 0.000000
4 -0.417228 -0.006811
5 0.000000 0.000000
1 -0.000000 0.000000
2 -0.003022 0.000895
3 -0.037788 0.011191
4 0.000000 0.000000
5 0.062803 -0.018600
1 0.242586 0.092688
2 -0.000000 -0.000000
3 -0.000000 -0.000000
4 -0.242586 -0.092688
5 -0.000000 -0.000000
1 0.000000 -0.000000
2 0.000000 -0.000000
3 0.109155 -0.104062
4 -0.000000 0.000000
5 0.060472 -0.057651
1 -0.000000 0.000000
2 -0.000000 0.000000
3 0.002949 -0.053997
4 0.000000 -0.000000
5 0.001634 -0.029914
1 -0.364938 0.410713
2 -0.000000 0.000000
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4 0.364940 -0.410715
5 -0.000000 0.000000
1 -0.510648 -0.201011
2 -0.000000 -0.000000
3 -0.000000 -0.000000
4 -0.510645 -0.201010
5 0.000000 0.000000
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3 -0.021818 0.000626
4 -0.000000 0.000000
5 0.036262 -0.001040
1 -0.000000 0.000000
2 0.007062 -0.004864
3 0.318849 -0.219593
4 -0.000000 0.000000
5 -0.529930 0.364965
10 21
1 0.088801 -0.171489
2 -0.088801 0.171489
3 -0.000000 0.000000
4 -0.088801 0.171489
5 0.000000 -0.000000
1 -0.019138 -0.003195
2 -0.066208 -0.011050
3 0.164772 0.027510
4 0.047070 0.007855
5 -0.563091 -0.093972
1 0.065211 0.012001
2 0.016080 0.002960
3 -0.561450 -0.103325
4 0.049131 0.009041
5 -0.164296 -0.030224
1 0.190734 -0.287017
2 -0.190734 0.287017
3 -0.000000 0.000000
4 -0.190734 0.287017
5 0.000000 -0.000000
1 0.286569 -0.413761
2 0.143227 -0.206979
3 0.060654 -0.087575
4 0.143342 -0.206782
5 0.000014 0.000024
1 0.000122 0.000050
2 -0.319675 0.296266
3 0.000026 0.000011
4 0.319796 -0.296216
5 0.078143 -0.072401
1 0.017156 -0.014136
2 0.009504 -0.007831
3 0.083907 -0.069137
4 0.007653 -0.006306
5 -0.005227 0.004306
1 -0.001380 0.000114
2 0.018496 -0.001525
3 -0.006749 0.000557
4 -0.019877 0.001639
5 -0.108354 0.008933
1 0.000000 0.000000
2 0.000000 -0.000000
3 -0.000000 -0.000000
4 -0.000000 0.000000
5 0.000000 -0.000000
1 0.082856 -0.356285
2 -0.082857 0.356290
3 0.000000 -0.000000
4 -0.082857 0.356290
5 -0.000000 0.000000
1 -0.005013 0.001285
2 -0.445522 0.114217
3 0.000389 -0.000100
4 0.440509 -0.112932
5 -0.039727 0.010185
1 -0.175433 0.498104
2 -0.086227 0.244822
3 0.013624 -0.038683
4 -0.089204 0.253276
5 0.000134 -0.000379
10 21
1 0.178214 -0.074390
2 0.178214 -0.074390
3 0.000000 -0.000000
4 -0.178214 0.074390
5 -0.000000 0.000000
1 -0.000988 -0.019568
2 0.003239 0.067092
3 -0.008509 -0.168480
4 0.002251 0.047524
5 0.027292 0.569742
1 -0.055702 -0.035864
2 0.013608 0.008709
3 -0.479586 -0.308785
4 -0.042094 -0.027155
5 -0.141600 -0.091691
1 0.309494 -0.151563
2 0.309494 -0.151563
3 0.000000 -0.000000
4 -0.309494 0.151563
5 -0.000000 -0.000000
1 -0.100674 0.484454
2 0.033974 -0.164131
3 0.021308 -0.102538
4 -0.066700 0.320323
5 0.003999 -0.019087
1 0.001044 0.092130
2 -0.004672 -0.474557
3 -0.000221 -0.019500
4 -0.003628 -0.382428
5 0.001014 0.104723
1 -0.016426 0.003204
2 -0.004280 0.000835
3 0.080334 -0.015671
4 -0.020706 0.004039
5 0.070552 -0.013763
1 0.014581 0.001845
2 -0.021669 -0.002742
3 -0.071313 -0.009026
4 -0.007088 -0.000897
5 0.081200 0.010277
1 -0.000000 0.000000
2 -0.000000 0.000000
3 0.000000 -0.000000
4 -0.000000 0.000000
5 -0.000000 0.000000
1 -0.309685 -0.194678
2 -0.309689 -0.194681
3 0.000000 0.000000
4 0.309689 0.194681
5 -0.000000 -0.000000
1 -0.002287 -0.001111
2 0.412532 0.200395
3 -0.000178 -0.000086
4 0.410246 0.199284
5 0.036891 0.017921
1 -0.319950 -0.420163
2 0.158639 0.208327
3 -0.024847 -0.032630
4 -0.161307 -0.211831
5 -0.000120 -0.000157
10 22
1 -0.000000 -0.000000
2 -0.350048 -0.014718
3 -0.108351 -0.004556
4 0.000000 0.000000
5 0.180079 0.007572
1 -0.000000 -0.000000
2 -0.535538 0.107976
3 0.080136 -0.016157
4 0.000000 0.000000
5 -0.133188 0.026854
1 -0.000000 -0.000000
2 0.000001 0.000000
3 -0.420134 -0.252233
4 0.000000 0.000000
5 -0.232755 -0.139738
1 -0.119168 -0.298200
2 0.000000 -0.000000
3 0.000000 -0.000000
4 -0.119168 -0.298199
5 -0.000000 0.000000
1 0.330473 -0.254781
2 -0.000000 0.000000
3 -0.000000 0.000000
4 -0.330473 0.254781
5 0.000000 -0.000000
1 0.000000 0.000000
2 0.001991 0.002442
3 -0.024904 -0.030544
4 -0.000000 -0.000000
5 0.041391 0.050764
1 -0.000692 -0.259689
2 0.000000 0.000000
3 -0.000000 -0.000000
4 -0.000692 -0.259689
5 -0.000000 -0.000000
1 0.000000 -0.000000
2 0.000000 -0.000000
3 -0.150417 0.010885
4 0.000000 -0.000000
5 -0.083331 0.006031
1 -0.000000 0.000000
2 -0.000000 0.000000
3 -0.018141 0.050944
4 -0.000000 0.000000
5 -0.010050 0.028223
1 -0.264458 0.481588
2 -0.000000 0.000000
3 -0.000000 0.000000
4 -0.264460 0.481591
5 0.000000 -0.000000
1 -0.479619 0.266707
2 -0.000000 0.000000
3 0.000000 -0.000000
4 0.479616 -0.266705
5 -0.000000 0.000000
1 0.000000 -0.000000
2 -0.560417 0.192014
3 -0.020649 0.007075
4 -0.000000 0.000000
5 0.034318 -0.011758
1 0.000000 -0.000000
2 -0.005903 0.006219
3 0.266512 -0.280815
4 -0.000000 0.000000
5 -0.442945 0.466717
10 21
1 0.120732 -0.150725
2 -0.120732 0.150725
3 0.000000 -0.000000
4 0.120732 -0.150725
5 -0.000000 0.000000
1 -0.018708 0.005039
2 -0.064807 0.017457
3 -0.161075 0.043385
4 -0.046098 0.012418
5 0.551296 -0.148508
1 -0.043493 0.050058
2 -0.010742 0.012363
3 -0.374467 0.430994
4 0.032751 -0.037696
5 -0.109405 0.125928
1 -0.199498 0.280996
2 0.199498 -0.280996
3 -0.000000 0.000000
4 -0.199498 0.280996
5 0.000000 0.000000
1 0.226789 -0.439592
2 0.150233 -0.291397
3 -0.048001 0.093042
4 -0.076556 0.148196
5 0.009003 -0.017499
1 0.073495 -0.056951
2 -0.301573 0.234289
3 -0.015556 0.012054
4 -0.375068 0.291240
5 -0.082685 0.064219
1 -0.015217 0.006505
2 -0.019479 0.008327
3 0.074423 -0.031817
4 -0.004262 0.001822
5 -0.067035 0.028658
1 0.008200 -0.012449
2 -0.003784 0.005745
3 -0.040103 0.060883
4 -0.011984 0.018193
5 -0.044523 0.067593
1 0.000000 -0.000000
2 0.000000 -0.000000
3 -0.000000 0.000000
4 0.000000 -0.000000
5 -0.000000 0.000000
1 -0.154146 0.331728
2 0.154148 -0.331732
3 0.000000 -0.000000
4 -0.154148 0.331732
5 -0.000000 0.000000
1 0.002736 -0.007262
2 0.162599 -0.431581
3 0.000212 -0.000564
4 0.159863 -0.424319
5 -0.014458 0.038376
1 0.494776 -0.184520
2 0.241088 -0.089910
3 0.038425 -0.014330
4 -0.253682 0.094607
5 0.000565 -0.000211
10 21
1 0.191384 0.025813
2 0.191384 0.025813
3 -0.000000 -0.000000
4 0.191384 0.025813
5 0.000000 0.000000
1 0.013365 0.014235
2 -0.045965 -0.048958
3 -0.115069 -0.122561
4 0.032600 0.034723
5 0.390539 0.415964
1 -0.064561 -0.014951
2 0.015807 0.003661
3 0.555856 0.128727
4 0.048754 0.011291
5 0.163779 0.037928
1 -0.331987 -0.092426
2 -0.331987 -0.092426
3 0.000000 0.000000
4 -0.331987 -0.092426
5 -0.000000 -0.000000
1 -0.426497 0.267243
2 0.213775 -0.133886
3 -0.090271 0.056564
4 0.212723 -0.133357
5 0.000129 -0.000065
1 -0.000680 -0.000008
2 -0.433137 -0.045683
3 -0.000144 -0.000002
4 0.433817 0.045691
5 -0.105942 -0.011166
1 0.000296 0.001861
2 -0.003173 -0.019911
3 0.001448 0.009102
4 0.002877 0.018050
5 -0.017082 -0.107189
1 -0.022021 -0.002756
2 0.009391 0.001176
3 -0.107701 -0.013480
4 0.012630 0.001580
5 -0.009146 -0.001142
1 -0.000000 0.000000
2 -0.000000 0.000000
3 0.000000 -0.000000
4 -0.000000 -0.000000
5 0.000000 -0.000000
1 -0.364475 0.031018
2 -0.364480 0.031018
3 -0.000000 0.000000
4 -0.364480 0.031018
5 0.000000 -0.000000
1 0.004617 0.002236
2 -0.413908 -0.200487
3 -0.000359 -0.000174
4 0.409291 0.198251
5 0.036910 0.017878
1 0.419031 -0.321400
2 -0.205988 0.157994
3 -0.032542 0.024960
4 -0.213038 0.163402
5 -0.000316 0.000242