
 Pairs from center to center

center             center            number of pairs
  1 [Cr 3dxy]   1 [Cr 3dxy]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842     -1.376312      2.510723      3.725676   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321      3.115567      2.510723      6.717944   :           11 [        11          0          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321     -5.868191      2.510723      8.358210   :          143 [        11         11          0 ] :       1.0000
                 4     2.383842      7.607446      2.510723      8.358210   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842    -10.360070      2.510723     10.923254   :          132 [         0         11          0 ] :       1.0000
                 6    10.164004      3.115567      2.510723     10.923254   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164004     -5.868191      2.510723     12.001932   :            1 [         1          0          0 ] :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176483     -1.376312      2.510723     13.483979   :          142 [        10         11          0 ] :       1.0000
                 9    -5.396321     12.099325      2.510723     13.483979   :           23 [        11          1          0 ] :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176483      7.607446      2.510723     15.420658   :           10 [        10          0          0 ] :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396321    -14.851949      2.510723     16.000137   :          131 [        11         10          0 ] :       1.0000
                12    10.164004     12.099325      2.510723     16.000137   :           25 [         1          2          0 ] :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176483    -10.360070      2.510723     16.948584   :          130 [        10         10          0 ] :       1.0000
                14     2.383842     16.591204      2.510723     16.948584   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842     -1.376312      2.510723      3.725676   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321      3.115567      2.510723      6.717944   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842      7.607446      2.510723      8.358210   :           12 [         0          1          0 ] :       1.0000
                 4     5.396321     -5.868191      2.510723      8.358210   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004      3.115567      2.510723     10.923254   :           11 [        11          0          0 ] :       1.0000
                 6    -2.383842    -10.360070      2.510723     10.923254   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164004     -5.868191      2.510723     12.001932   :          143 [        11         11          0 ] :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396321     12.099325      2.510723     13.483979   :           25 [         1          2          0 ] :       1.0000
                 9    13.176483     -1.376312      2.510723     13.483979   :           14 [         2          1          0 ] :       1.0000
shell       7 of total       9 pairs       1
                10    13.176483      7.607446      2.510723     15.420658   :           26 [         2          2          0 ] :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164004     12.099325      2.510723     16.000137   :           23 [        11          1          0 ] :       1.0000
                12     5.396321    -14.851949      2.510723     16.000137   :          133 [         1         11          0 ] :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383842     16.591204      2.510723     16.948584   :           24 [         0          2          0 ] :       1.0000
                14    13.176483    -10.360070      2.510723     16.948584   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752623      2.510723      3.725676   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231135      2.510723      6.717944   :          132 [         0         11          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739256      2.510723      8.358210   :          143 [        11         11          0 ] :       1.0000
                 4     7.780163     -1.739256      2.510723      8.358210   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244502      2.510723     10.923254   :           11 [        11          0          0 ] :       1.0000
                 6     7.780163      7.244502      2.510723     10.923254   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     11.736381      2.510723     12.001932   :           12 [         0          1          0 ] :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163    -10.723014      2.510723     13.483979   :          131 [        11         10          0 ] :       1.0000
                 9     7.780163    -10.723014      2.510723     13.483979   :          133 [         1         11          0 ] :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000    -15.214893      2.510723     15.420658   :          120 [         0         10          0 ] :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325      2.752623      2.510723     16.000137   :          142 [        10         11          0 ] :       1.0000
                12    15.560325      2.752623      2.510723     16.000137   :           14 [         2          1          0 ] :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325     -6.231135      2.510723     16.948584   :          130 [        10         10          0 ] :       1.0000
                14    15.560325     -6.231135      2.510723     16.948584   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]   5 [O_4_2py]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842      1.376312     -9.763049     10.143671   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321     -3.115567     -9.763049     11.582062   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842     -7.607446     -9.763049     12.604486   :          132 [         0         11          0 ] :       1.0000
                 4     5.396321      5.868191     -9.763049     12.604486   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004     -3.115567     -9.763049     14.433671   :          143 [        11         11          0 ] :       1.0000
                 6    -2.383842     10.360070     -9.763049     14.433671   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383842      1.376312     14.784494     15.038557   :          144 [         0          0          1 ] :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164004      5.868191     -9.763049     15.266295   :           11 [        11          0          0 ] :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396321     -3.115567     14.784494     16.043949   :          145 [         1          0          1 ] :       1.0000
shell       8 of total       9 pairs       2
                10     5.396321    -12.099325     -9.763049     16.456946   :          133 [         1         11          0 ] :       1.0000
                11    13.176483      1.376312     -9.763049     16.456946   :           14 [         2          1          0 ] :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383842     -7.607446     14.784494     16.796940   :          276 [         0         11          1 ] :       1.0000
                13     5.396321      5.868191     14.784494     16.796940   :          157 [         1          1          1 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]   6 [O_5_2py]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842      1.376312     -9.763049     10.143671   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321     -3.115567     -9.763049     11.582062   :          143 [        11         11          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321      5.868191     -9.763049     12.604486   :           11 [        11          0          0 ] :       1.0000
                 4     2.383842     -7.607446     -9.763049     12.604486   :          132 [         0         11          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842     10.360070     -9.763049     14.433671   :           12 [         0          1          0 ] :       1.0000
                 6    10.164004     -3.115567     -9.763049     14.433671   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383842      1.376312     14.784494     15.038557   :          144 [         0          0          1 ] :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164004      5.868191     -9.763049     15.266295   :           13 [         1          1          0 ] :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396321     -3.115567     14.784494     16.043949   :          287 [        11         11          1 ] :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176483      1.376312     -9.763049     16.456946   :          142 [        10         11          0 ] :       1.0000
                11    -5.396321    -12.099325     -9.763049     16.456946   :          131 [        11         10          0 ] :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396321      5.868191     14.784494     16.796940   :          155 [        11          0          1 ] :       1.0000
                13     2.383842     -7.607446     14.784494     16.796940   :          276 [         0         11          1 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]   7 [O_6_2py]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752623     -9.763049     10.143671   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231135     -9.763049     11.582062   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739256     -9.763049     12.604486   :           11 [        11          0          0 ] :       1.0000
                 4     7.780163      1.739256     -9.763049     12.604486   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244502     -9.763049     14.433671   :          143 [        11         11          0 ] :       1.0000
                 6     7.780163     -7.244502     -9.763049     14.433671   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     -2.752623     14.784494     15.038557   :          144 [         0          0          1 ] :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000    -11.736381     -9.763049     15.266295   :          132 [         0         11          0 ] :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000      6.231135     14.784494     16.043949   :          156 [         0          1          1 ] :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163     10.723014     -9.763049     16.456946   :           23 [        11          1          0 ] :       1.0000
                11     7.780163     10.723014     -9.763049     16.456946   :           25 [         1          2          0 ] :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163      1.739256     14.784494     16.796940   :          155 [        11          0          1 ] :       1.0000
                13     7.780163      1.739256     14.784494     16.796940   :          157 [         1          1          1 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]   8 [O_7_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -0.209286      3.115418     10.693237     11.139791   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -0.209286     -5.868340     10.693237     12.199448   :          276 [         0         11          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     7.570876     -1.376461     10.693237     13.174146   :          145 [         1          0          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -7.989449     -1.376461     10.693237     13.419063   :          287 [        11         11          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -0.209286      3.115418    -13.854306     14.201810   :            0 [         0          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -0.209286     -5.868340    -13.854306     15.047359   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     7.570876      7.607297     10.693237     15.150394   :          157 [         1          1          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -7.989449      7.607297     10.693237     15.363840   :          155 [        11          0          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     7.570876     -1.376461    -13.854306     15.847858   :            1 [         1          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -7.989449     -1.376461    -13.854306     16.052032   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -0.209286     12.099176     10.693237     16.148658   :          156 [         0          1          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12     7.570876    -10.360219     10.693237     16.703222   :          277 [         1         11          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -7.989449    -10.360219     10.693237     16.897064   :          275 [        11         10          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     7.570876      7.607297    -13.854306     17.525151   :           13 [         1          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -7.989449      7.607297    -13.854306     17.709998   :           11 [        11          0          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]   9 [O_8_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674     -1.376461     10.693237     11.139791   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489      3.115418     10.693237     12.199448   :          155 [        11          0          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -4.977489     -5.868340     10.693237     13.174146   :          287 [        11         11          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     2.802674      7.607297     10.693237     13.419063   :          156 [         0          1          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     2.802674     -1.376461    -13.854306     14.201810   :            0 [         0          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489      3.115418    -13.854306     15.047359   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674    -10.360219     10.693237     15.150394   :          276 [         0         11          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    10.582837      3.115418     10.693237     15.363840   :          157 [         1          1          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -4.977489     -5.868340    -13.854306     15.847858   :          143 [        11         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.802674      7.607297    -13.854306     16.052032   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837     -5.868340     10.693237     16.148658   :          145 [         1          0          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -12.757651     -1.376461     10.693237     16.703222   :          286 [        10         11          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977489     12.099176     10.693237     16.897064   :          167 [        11          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.802674    -10.360219    -13.854306     17.525151   :          132 [         0         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    10.582837      3.115418    -13.854306     17.709998   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  10 [O_9_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -1.738956     10.693237     11.139791   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      2.752923     10.693237     12.199448   :          157 [         1          1          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      7.244802     10.693237     13.174146   :          156 [         0          1          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -6.230835     10.693237     13.419063   :          145 [         1          0          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.593388     -1.738956    -13.854306     14.201810   :            0 [         0          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      2.752923    -13.854306     15.047359   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373550      2.752923     10.693237     15.150394   :          155 [        11          0          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593388    -10.722714     10.693237     15.363840   :          276 [         0         11          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593388      7.244802    -13.854306     15.847858   :           12 [         0          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     5.186775     -6.230835    -13.854306     16.052032   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550     -6.230835     10.693237     16.148658   :          287 [        11         11          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12     5.186775     11.736681     10.693237     16.703222   :          169 [         1          2          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13    12.966938     -1.738956     10.693237     16.897064   :          158 [         2          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14   -10.373550      2.752923    -13.854306     17.525151   :           11 [        11          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388    -10.722714    -13.854306     17.709998   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193      1.376162     -1.580534      3.499971   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970     -3.115717     -1.580534      6.080790   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970      5.868041     -1.580534      7.855076   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193     -7.607596     -1.580534      8.260236   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193     10.359920     -1.580534     10.848222   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355     -3.115717     -1.580534     11.145097   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355      5.868041     -1.580534     12.204073   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133      1.376162     -1.580534     12.928122   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970    -12.099475     -1.580534     13.178225   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133     -7.607596     -1.580534     14.937136   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970     14.851799     -1.580534     15.743070   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355    -12.099475     -1.580534     16.152486   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133     10.359920     -1.580534     16.509708   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193    -16.591354     -1.580534     16.900562   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -3.115717     -1.580534      3.499971   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805      5.868041     -1.580534      6.080790   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358      1.376162     -1.580534      7.855076   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968      1.376162     -1.580534      8.260236   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358     -7.607596     -1.580534     10.848222   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968     -7.607596     -1.580534     11.145097   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805    -12.099475     -1.580534     12.204073   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358     10.359920     -1.580534     12.928122   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968     10.359920     -1.580534     13.178225   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805     14.851799     -1.580534     14.937136   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520     -3.115717     -1.580534     15.743070   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130     -3.115717     -1.580534     16.152486   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520      5.868041     -1.580534     16.509708   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130      5.868041     -1.580534     16.900562   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739555     -1.580534      3.499971   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752324     -1.580534      6.080790   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244203     -1.580534      7.855076   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231434     -1.580534      8.260236   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752324     -1.580534     10.848222   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723313     -1.580534     11.145097   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231434     -1.580534     12.204073   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736082     -1.580534     12.928122   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739555     -1.580534     13.178225   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244203     -1.580534     14.937136   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736082     -1.580534     15.743070   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.215192     -1.580534     16.152486   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.227961     -1.580534     16.509708   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723313     -1.580534     16.900562   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193     -1.376162     -5.671791      6.474637   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970      3.115717     -5.671791      8.163770   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970     -5.868041     -5.671791      9.558941   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193      7.607596     -5.671791      9.894576   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193    -10.359920     -5.671791     12.138989   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355      3.115717     -5.671791     12.405012   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355     -5.868041     -5.671791     13.364525   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133     -1.376162     -5.671791     14.028809   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970     12.099475     -5.671791     14.259619   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133      7.607596     -5.671791     15.899345   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970    -14.851799     -5.671791     16.658793   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355     12.099475     -5.671791     17.046229   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133    -10.359920     -5.671791     17.385097   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193     16.591354     -5.671791     17.756693   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      3.115717     -5.671791      6.474637   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805     -5.868041     -5.671791      8.163770   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358     -1.376162     -5.671791      9.558941   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968     -1.376162     -5.671791      9.894576   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358      7.607596     -5.671791     12.138989   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968      7.607596     -5.671791     12.405012   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805     12.099475     -5.671791     13.364525   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358    -10.359920     -5.671791     14.028809   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968    -10.359920     -5.671791     14.259619   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805    -14.851799     -5.671791     15.899345   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520      3.115717     -5.671791     16.658793   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130      3.115717     -5.671791     17.046229   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520     -5.868041     -5.671791     17.385097   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130     -5.868041     -5.671791     17.756693   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739555     -5.671791      6.474637   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752324     -5.671791      8.163770   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244203     -5.671791      9.558941   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231434     -5.671791      9.894576   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752324     -5.671791     12.138989   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723313     -5.671791     12.405012   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231434     -5.671791     13.364525   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736082     -5.671791     14.028809   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739555     -5.671791     14.259619   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244203     -5.671791     15.899345   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736082     -5.671791     16.658793   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.215192     -5.671791     17.046229   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.227961     -5.671791     17.385097   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723313     -5.671791     17.756693   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  17 [O_16_2py]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     0.209286     -3.115418      6.601980      7.303134   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      13 pairs       1
                 2     0.209286      5.868340      6.601980      8.835573   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      13 pairs       1
                 3    -7.570876      1.376461      6.601980     10.138982   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      13 pairs       1
                 4     7.989449      1.376461      6.601980     10.455242   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      13 pairs       1
                 5    -7.570876     -7.607297      6.601980     12.600606   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      13 pairs       1
                 6     7.989449     -7.607297      6.601980     12.856453   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      13 pairs       1
                 7     0.209286    -12.099176      6.601980     13.784774   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      13 pairs       1
                 8    -7.570876     10.360219      6.601980     14.430470   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      13 pairs       1
                 9     7.989449     10.360219      6.601980     14.654405   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      13 pairs       1
                10     0.209286     14.852098      6.601980     16.254684   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      13 pairs       1
                11   -15.351039     -3.115418      6.601980     16.998422   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      13 pairs       1
                12    15.769612     -3.115418      6.601980     17.377359   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      13 pairs       1
                13   -15.351039      5.868340      6.601980     17.710956   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  18 [O_17_2py]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.802674      1.376461      6.601980      7.303134   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      13 pairs       1
                 2     4.977489     -3.115418      6.601980      8.835573   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      13 pairs       1
                 3     4.977489      5.868340      6.601980     10.138982   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      13 pairs       1
                 4    -2.802674     -7.607297      6.601980     10.455242   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      13 pairs       1
                 5    -2.802674     10.360219      6.601980     12.600606   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      13 pairs       1
                 6   -10.582837     -3.115418      6.601980     12.856453   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.582837      5.868340      6.601980     13.784774   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      13 pairs       1
                 8    12.757651      1.376461      6.601980     14.430470   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      13 pairs       1
                 9     4.977489    -12.099176      6.601980     14.654405   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      13 pairs       1
                10    12.757651     -7.607297      6.601980     16.254684   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      13 pairs       1
                11     4.977489     14.852098      6.601980     16.998422   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      13 pairs       1
                12   -10.582837    -12.099176      6.601980     17.377359   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      13 pairs       1
                13    12.757651     10.360219      6.601980     17.710956   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  1 [Cr 3dxy]  19 [O_18_2py]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.593388      1.738956      6.601980      7.303134   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      13 pairs       1
                 2    -5.186775     -2.752923      6.601980      8.835573   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      13 pairs       1
                 3     2.593388     -7.244802      6.601980     10.138982   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      13 pairs       1
                 4    -5.186775      6.230835      6.601980     10.455242   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      13 pairs       1
                 5    10.373550     -2.752923      6.601980     12.600606   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      13 pairs       1
                 6     2.593388     10.722714      6.601980     12.856453   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      13 pairs       1
                 7    10.373550      6.230835      6.601980     13.784774   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      13 pairs       1
                 8    -5.186775    -11.736681      6.601980     14.430470   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      13 pairs       1
                 9   -12.966938      1.738956      6.601980     14.654405   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      13 pairs       1
                10   -12.966938     -7.244802      6.601980     16.254684   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      13 pairs       1
                11    10.373550    -11.736681      6.601980     16.998422   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      13 pairs       1
                12    -5.186775     15.214593      6.601980     17.377359   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      13 pairs       1
                13     2.593388    -16.228560      6.601980     17.710956   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]   1 [Cr 3dxy]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842      1.376312     -2.510723      3.725676   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321     -3.115567     -2.510723      6.717944   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842     -7.607446     -2.510723      8.358210   :          132 [         0         11          0 ] :       1.0000
                 4     5.396321      5.868191     -2.510723      8.358210   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004     -3.115567     -2.510723     10.923254   :          143 [        11         11          0 ] :       1.0000
                 6    -2.383842     10.360070     -2.510723     10.923254   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164004      5.868191     -2.510723     12.001932   :           11 [        11          0          0 ] :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396321    -12.099325     -2.510723     13.483979   :          133 [         1         11          0 ] :       1.0000
                 9    13.176483      1.376312     -2.510723     13.483979   :           14 [         2          1          0 ] :       1.0000
shell       7 of total       9 pairs       1
                10    13.176483     -7.607446     -2.510723     15.420658   :            2 [         2          0          0 ] :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164004    -12.099325     -2.510723     16.000137   :          131 [        11         10          0 ] :       1.0000
                12     5.396321     14.851949     -2.510723     16.000137   :           25 [         1          2          0 ] :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383842    -16.591204     -2.510723     16.948584   :          120 [         0         10          0 ] :       1.0000
                14    13.176483     10.360070     -2.510723     16.948584   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]   2 [O_1_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]   3 [O_2_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.767684     -0.000000      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2     3.012479     -4.491879      0.000000      5.408512   :            1 [         1          0          0 ] :       1.0000
                 3     3.012479      4.491879      0.000000      5.408512   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.767684     -8.983758      0.000000     10.170483   :          132 [         0         11          0 ] :       1.0000
                 5    -4.767684      8.983758      0.000000     10.170483   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    10.792642      0.000000      0.000000     10.792642   :           14 [         2          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.547846     -4.491879      0.000000     13.327619   :          143 [        11         11          0 ] :       1.0000
                 8   -12.547846      4.491879      0.000000     13.327619   :           11 [        11          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9     3.012479    -13.475637      0.000000     13.808252   :          133 [         1         11          0 ] :       1.0000
                10     3.012479     13.475637      0.000000     13.808252   :           25 [         1          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    10.792642     -8.983758      0.000000     14.042401   :            2 [         2          0          0 ] :       1.0000
                12    10.792642      8.983758      0.000000     14.042401   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]   4 [O_3_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383842      4.128935      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383842     -4.854823      0.000000      5.408512   :          132 [         0         11          0 ] :       1.0000
                 3     5.396321     -0.362944      0.000000      5.408512   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164004     -0.362944      0.000000     10.170483   :          143 [        11         11          0 ] :       1.0000
                 5     5.396321      8.620814      0.000000     10.170483   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396321     -9.346702      0.000000     10.792642   :          133 [         1         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164004      8.620814      0.000000     13.327619   :           11 [        11          0          0 ] :       1.0000
                 8    -2.383842     13.112693      0.000000     13.327619   :           12 [         0          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164004     -9.346702      0.000000     13.808252   :          131 [        11         10          0 ] :       1.0000
                10    13.176483      4.128935      0.000000     13.808252   :           14 [         2          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383842    -13.838581      0.000000     14.042401   :          120 [         0         10          0 ] :       1.0000
                12    13.176483     -4.854823      0.000000     14.042401   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]   5 [O_4_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479     -1.739256    -12.273771     12.757174   :            1 [         1          0          0 ] :       1.0000
                 2     3.012479     -1.739256     12.273771     12.757174   :          145 [         1          0          1 ] :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684      2.752623    -12.273771     13.451885   :            0 [         0          0          0 ] :       1.0000
                 4    -4.767684      2.752623     12.273771     13.451885   :          144 [         0          0          1 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684     -6.231135    -12.273771     14.567200   :          132 [         0         11          0 ] :       1.0000
                 6    -4.767684     -6.231135     12.273771     14.567200   :          276 [         0         11          1 ] :       1.0000
                 7     3.012479      7.244502    -12.273771     14.567200   :           13 [         1          1          0 ] :       1.0000
                 8     3.012479      7.244502     12.273771     14.567200   :          157 [         1          1          1 ] :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479    -10.723014    -12.273771     16.574182   :          133 [         1         11          0 ] :       1.0000
                10     3.012479    -10.723014     12.273771     16.574182   :          277 [         1         11          1 ] :       1.0000
                11    10.792642      2.752623    -12.273771     16.574182   :           14 [         2          1          0 ] :       1.0000
                12    10.792642      2.752623     12.273771     16.574182   :          158 [         2          1          1 ] :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642     -6.231135    -12.273771     17.491530   :            2 [         2          0          0 ] :       1.0000
                14    10.792642     -6.231135     12.273771     17.491530   :          146 [         2          0          1 ] :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846     -1.739256    -12.273771     17.638563   :          143 [        11         11          0 ] :       1.0000
                16   -12.547846     -1.739256     12.273771     17.638563   :          287 [        11         11          1 ] :       1.0000
                17    -4.767684     11.736381    -12.273771     17.638563   :           12 [         0          1          0 ] :       1.0000
                18    -4.767684     11.736381     12.273771     17.638563   :          156 [         0          1          1 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     0.000000      2.752623    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2     0.000000      2.752623     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       5 pairs       2
                 3     0.000000     -6.231135    -12.273771     13.764901   :          132 [         0         11          0 ] :       1.0000
                 4     0.000000     -6.231135     12.273771     13.764901   :          276 [         0         11          1 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -7.780163     -1.739256    -12.273771     14.635621   :          143 [        11         11          0 ] :       1.0000
                 6    -7.780163     -1.739256     12.273771     14.635621   :          287 [        11         11          1 ] :       1.0000
                 7     7.780163     -1.739256    -12.273771     14.635621   :            1 [         1          0          0 ] :       1.0000
                 8     7.780163     -1.739256     12.273771     14.635621   :          145 [         1          0          1 ] :       1.0000
shell       4 of total       5 pairs       4
                 9    -7.780163      7.244502    -12.273771     16.237586   :           11 [        11          0          0 ] :       1.0000
                10    -7.780163      7.244502     12.273771     16.237586   :          155 [        11          0          1 ] :       1.0000
                11     7.780163      7.244502    -12.273771     16.237586   :           13 [         1          1          0 ] :       1.0000
                12     7.780163      7.244502     12.273771     16.237586   :          157 [         1          1          1 ] :       1.0000
shell       5 of total       5 pairs       2
                13     0.000000     11.736381    -12.273771     16.981994   :           12 [         0          1          0 ] :       1.0000
                14     0.000000     11.736381     12.273771     16.981994   :          156 [         0          1          1 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1    -2.383842     -1.376312    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2    -2.383842     -1.376312     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       5 pairs       2
                 3     5.396321      3.115567    -12.273771     13.764901   :           13 [         1          1          0 ] :       1.0000
                 4     5.396321      3.115567     12.273771     13.764901   :          157 [         1          1          1 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -2.383842      7.607446    -12.273771     14.635621   :           12 [         0          1          0 ] :       1.0000
                 6    -2.383842      7.607446     12.273771     14.635621   :          156 [         0          1          1 ] :       1.0000
                 7     5.396321     -5.868191    -12.273771     14.635621   :            1 [         1          0          0 ] :       1.0000
                 8     5.396321     -5.868191     12.273771     14.635621   :          145 [         1          0          1 ] :       1.0000
shell       4 of total       5 pairs       4
                 9   -10.164004      3.115567    -12.273771     16.237586   :           11 [        11          0          0 ] :       1.0000
                10   -10.164004      3.115567     12.273771     16.237586   :          155 [        11          0          1 ] :       1.0000
                11    -2.383842    -10.360070    -12.273771     16.237586   :          132 [         0         11          0 ] :       1.0000
                12    -2.383842    -10.360070     12.273771     16.237586   :          276 [         0         11          1 ] :       1.0000
shell       5 of total       5 pairs       2
                13   -10.164004     -5.868191    -12.273771     16.981994   :          143 [        11         11          0 ] :       1.0000
                14   -10.164004     -5.868191     12.273771     16.981994   :          287 [        11         11          1 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]   8 [O_7_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593128      4.491729      8.182514      9.687801   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593128     -4.492029      8.182514      9.687940   :          276 [         0         11          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187034     -0.000150      8.182514      9.688078   :          145 [         1          0          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373291     -0.000150      8.182514     13.212066   :          287 [        11         11          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187034      8.983608      8.182514     13.212270   :          157 [         1          1          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187034     -8.983908      8.182514     13.212474   :          277 [         1         11          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373291      8.983608      8.182514     15.976981   :          155 [        11          0          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593128     13.475487      8.182514     15.977065   :          156 [         0          1          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373291     -8.983908      8.182514     15.977149   :          275 [        11         10          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.593128    -13.475787      8.182514     15.977318   :          264 [         0         10          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11    12.967197      4.491729      8.182514     15.977402   :          158 [         2          1          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12    12.967197     -4.492029      8.182514     15.977486   :          146 [         2          0          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593128      4.491729    -16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593128     -4.492029    -16.365028     17.167317   :          132 [         0         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.187034     -0.000150    -16.365028     17.167396   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418832     -0.000150      8.182514      8.193226   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.361331      4.491729      8.182514     11.887740   :          155 [        11          0          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361331     -4.492029      8.182514     11.887853   :          287 [        11         11          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     0.418832      8.983608      8.182514     12.158708   :          156 [         0          1          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     0.418832     -8.983908      8.182514     12.158929   :          276 [         0         11          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198995      4.491729      8.182514     12.423876   :          157 [         1          1          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     8.198995     -4.492029      8.182514     12.423984   :          145 [         1          0          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.418832     -0.000150    -16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.141493     -0.000150      8.182514     17.210995   :          286 [        10         11          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.361331     13.475487      8.182514     17.399180   :          167 [        11          1          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.361331    -13.475787      8.182514     17.399412   :          275 [        11         10          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12     8.198995     13.475487      8.182514     17.769800   :          169 [         1          2          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13     8.198995    -13.475787      8.182514     17.770028   :          277 [         1         11          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979157     -0.000150      8.182514     17.952354   :          158 [         2          1          1 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  10 [O_9_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.977229     -0.362644      8.182514      9.584251   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.802933      4.129235      8.182514      9.584391   :          157 [         1          1          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802933     -4.854523      8.182514      9.918486   :          145 [         1          0          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977229      8.621114      8.182514     12.886037   :          156 [         0          1          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.977229     -9.346402      8.182514     13.382137   :          276 [         0         11          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583096     -0.362644      8.182514     13.382338   :          158 [         2          1          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757392      4.129235      8.182514     15.708443   :          155 [        11          0          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.802933     13.112993      8.182514     15.708614   :          169 [         1          2          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757392     -4.854523      8.182514     15.914490   :          287 [        11         11          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.583096      8.621114      8.182514     15.914743   :          170 [         2          2          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.802933    -13.838281      8.182514     16.318946   :          277 [         1         11          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.583096     -9.346402      8.182514     16.319029   :          146 [         2          0          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977229     -0.362644    -16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.802933      4.129235    -16.365028     17.109096   :           13 [         1          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.802933     -4.854523    -16.365028     17.298468   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419351      2.752474     -4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.419351     -6.231284     -4.091257      7.466133   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360812     -1.739405     -4.091257      8.599155   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     8.199513     -1.739405     -4.091257      9.327161   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.360812      7.244353     -4.091257     11.108581   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199513      7.244353     -4.091257     11.681226   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.419351     11.736232     -4.091257     12.435971   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.360812    -10.723163     -4.091257     13.634741   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     8.199513    -10.723163     -4.091257     14.105199   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.419351    -15.215042     -4.091257     15.761083   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.140975      2.752474     -4.091257     15.923681   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.979676      2.752474     -4.091257     16.723174   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.140975     -6.231284     -4.091257     16.876504   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979676     -6.231284     -4.091257     17.632848   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593647     -1.739405     -4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186516      2.752474     -4.091257      7.156427   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593647      7.244353     -4.091257      8.714702   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186516     -6.231284     -4.091257      9.081147   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373810      2.752474     -4.091257     11.486097   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593647    -10.723163     -4.091257     11.766547   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373810     -6.231284     -4.091257     12.774318   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186516     11.736232     -4.091257     13.467645   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966678     -1.739405     -4.091257     13.707613   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966678      7.244353     -4.091257     15.406290   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373810     11.736232     -4.091257     16.189300   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186516    -15.215042     -4.091257     16.587219   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593647     16.228111     -4.091257     16.935671   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966678    -10.723163     -4.091257     17.316448   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933     -1.376012     -4.091257      5.146672   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229      3.115867     -4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229     -5.867891     -4.091257      8.714548   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933      7.607746     -4.091257      9.081443   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933    -10.359770     -4.091257     11.485628   :          133 [         1         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096      3.115867     -4.091257     11.766432   :           14 [         2          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096     -5.867891     -4.091257     12.773897   :            2 [         2          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392     -1.376012     -4.091257     13.467845   :          143 [        11         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229     12.099625     -4.091257     13.708104   :           12 [         0          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392      7.607746     -4.091257     15.406727   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229    -14.851649     -4.091257     16.188968   :          120 [         0         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096     12.099625     -4.091257     16.587381   :           26 [         2          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392    -10.359770     -4.091257     16.935592   :          131 [        11         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933     16.591504     -4.091257     17.316836   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  14 [O_13_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593128     -4.491729     -8.182514      9.687801   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593128      4.492029     -8.182514      9.687940   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187034      0.000150     -8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373291      0.000150     -8.182514     13.212066   :           14 [         2          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187034     -8.983608     -8.182514     13.212270   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187034      8.983908     -8.182514     13.212474   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373291     -8.983608     -8.182514     15.976981   :            2 [         2          0          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593128    -13.475487     -8.182514     15.977065   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373291      8.983908     -8.182514     15.977149   :           26 [         2          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.593128     13.475787     -8.182514     15.977318   :           25 [         1          2          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967197     -4.491729     -8.182514     15.977402   :          143 [        11         11          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967197      4.492029     -8.182514     15.977486   :           11 [        11          0          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593128     -4.491729     16.365028     17.167239   :          145 [         1          0          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593128      4.492029     16.365028     17.167317   :          157 [         1          1          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187034      0.000150     16.365028     17.167396   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  15 [O_14_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174037     -4.491729     -8.182514      9.584133   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174037      4.492029     -8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.606126      0.000150     -8.182514      9.918779   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954199      0.000150     -8.182514     12.885636   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.606126     -8.983608     -8.182514     13.382354   :          133 [         1         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.606126      8.983908     -8.182514     13.382555   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954199     -8.983608     -8.182514     15.708114   :          131 [        11         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954199      8.983908     -8.182514     15.708285   :           11 [        11          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174037    -13.475487     -8.182514     15.914419   :          120 [         0         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174037     13.475787     -8.182514     15.914673   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    13.386289     -4.491729     -8.182514     16.319372   :            2 [         2          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    13.386289      4.492029     -8.182514     16.319454   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174037     -4.491729     16.365028     17.108951   :          276 [         0         11          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174037      4.492029     16.365028     17.109030   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.606126      0.000150     16.365028     17.298636   :          145 [         1          0          1 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -0.363243     -8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      8.620515     -8.182514     11.887419   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      4.128636     -8.182514     11.887532   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      4.128636     -8.182514     12.158726   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -4.855122     -8.182514     12.158947   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -4.855122     -8.182514     12.424218   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     -9.347001     -8.182514     12.424326   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209546     -0.363243     16.365028     16.370400   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570617     13.112394     -8.182514     17.210539   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.989708     13.112394     -8.182514     17.398961   :           25 [         1          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -0.363243     -8.182514     17.399193   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -0.363243     -8.182514     17.770040   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570617    -13.838880     -8.182514     17.770267   :          131 [        11         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989708    -13.838880     -8.182514     17.952816   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174555     -1.739106      4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.605607      2.752773      4.091257      7.465854   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174555      7.244652      4.091257      8.599538   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.605607     -6.230985      4.091257      9.326649   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954718      2.752773      4.091257     11.109120   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174555    -10.722864      4.091257     11.681048   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954718     -6.230985      4.091257     12.436236   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.605607     11.736531      4.091257     13.634786   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    13.385770     -1.739106      4.091257     14.104670   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    13.385770      7.244652      4.091257     15.760781   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954718     11.736531      4.091257     15.924226   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.605607    -15.214743      4.091257     16.722728   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174555     16.228410      4.091257     16.876859   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    13.385770    -10.722864      4.091257     17.632272   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593647     -1.739106      4.091257      5.146832   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186516      2.752773      4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593647      7.244652      4.091257      8.714951   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186516     -6.230985      4.091257      9.080942   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373810      2.752773      4.091257     11.486169   :           14 [         2          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593647    -10.722864      4.091257     11.766274   :          133 [         1         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373810     -6.230985      4.091257     12.774172   :            2 [         2          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186516     11.736531      4.091257     13.467906   :           12 [         0          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966678     -1.739106      4.091257     13.707575   :          143 [        11         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966678      7.244652      4.091257     15.406431   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373810     11.736531      4.091257     16.189517   :           26 [         2          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186516    -15.214743      4.091257     16.586945   :          120 [         0         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593647     16.228410      4.091257     16.935958   :           25 [         1          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966678    -10.722864      4.091257     17.316262   :          131 [        11         10          0 ] :       1.0000
center             center            number of pairs
  2 [O_1_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      3.115268      4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546     -5.868490      4.091257      7.156918   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617     -1.376611      4.091257      8.714797   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708     -1.376611      4.091257      9.081238   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617      7.607147      4.091257     11.485700   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708      7.607147      4.091257     11.766159   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     12.099026      4.091257     12.773751   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617    -10.360369      4.091257     13.468106   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708    -10.360369      4.091257     13.708066   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546    -14.852248      4.091257     15.406868   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780      3.115268      4.091257     16.189185   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871      3.115268      4.091257     16.587107   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780     -5.868490      4.091257     16.935879   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871     -5.868490      4.091257     17.316651   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]   1 [Cr 3dxy]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842      1.376312     -2.510723      3.725676   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321     -3.115567     -2.510723      6.717944   :          143 [        11         11          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321      5.868191     -2.510723      8.358210   :           11 [        11          0          0 ] :       1.0000
                 4     2.383842     -7.607446     -2.510723      8.358210   :          132 [         0         11          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842     10.360070     -2.510723     10.923254   :           12 [         0          1          0 ] :       1.0000
                 6    10.164004     -3.115567     -2.510723     10.923254   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164004      5.868191     -2.510723     12.001932   :           13 [         1          1          0 ] :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176483      1.376312     -2.510723     13.483979   :          142 [        10         11          0 ] :       1.0000
                 9    -5.396321    -12.099325     -2.510723     13.483979   :          131 [        11         10          0 ] :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176483     -7.607446     -2.510723     15.420658   :          130 [        10         10          0 ] :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396321     14.851949     -2.510723     16.000137   :           23 [        11          1          0 ] :       1.0000
                12    10.164004    -12.099325     -2.510723     16.000137   :          133 [         1         11          0 ] :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176483     10.360070     -2.510723     16.948584   :           10 [        10          0          0 ] :       1.0000
                14     2.383842    -16.591204     -2.510723     16.948584   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]   2 [O_1_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.767684      0.000000      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.012479     -4.491879      0.000000      5.408512   :          143 [        11         11          0 ] :       1.0000
                 3    -3.012479      4.491879      0.000000      5.408512   :           11 [        11          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4     4.767684     -8.983758      0.000000     10.170483   :          132 [         0         11          0 ] :       1.0000
                 5     4.767684      8.983758      0.000000     10.170483   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.792642     -0.000000      0.000000     10.792642   :          142 [        10         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7    12.547846     -4.491879      0.000000     13.327619   :            1 [         1          0          0 ] :       1.0000
                 8    12.547846      4.491879      0.000000     13.327619   :           13 [         1          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.012479    -13.475637      0.000000     13.808252   :          131 [        11         10          0 ] :       1.0000
                10    -3.012479     13.475637      0.000000     13.808252   :           23 [        11          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -10.792642     -8.983758      0.000000     14.042401   :          130 [        10         10          0 ] :       1.0000
                12   -10.792642      8.983758      0.000000     14.042401   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]   3 [O_2_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]   4 [O_3_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383842      4.128935      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396321     -0.362944      0.000000      5.408512   :          143 [        11         11          0 ] :       1.0000
                 3     2.383842     -4.854823      0.000000      5.408512   :          132 [         0         11          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396321      8.620814      0.000000     10.170483   :           11 [        11          0          0 ] :       1.0000
                 5    10.164004     -0.362944      0.000000     10.170483   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396321     -9.346702      0.000000     10.792642   :          131 [        11         10          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383842     13.112693      0.000000     13.327619   :           12 [         0          1          0 ] :       1.0000
                 8    10.164004      8.620814      0.000000     13.327619   :           13 [         1          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176483      4.128935      0.000000     13.808252   :          142 [        10         11          0 ] :       1.0000
                10    10.164004     -9.346702      0.000000     13.808252   :          133 [         1         11          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176483     -4.854823      0.000000     14.042401   :          130 [        10         10          0 ] :       1.0000
                12     2.383842    -13.838581      0.000000     14.042401   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     0.000000      2.752623    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2     0.000000      2.752623     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       5 pairs       2
                 3     0.000000     -6.231135    -12.273771     13.764901   :          132 [         0         11          0 ] :       1.0000
                 4     0.000000     -6.231135     12.273771     13.764901   :          276 [         0         11          1 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -7.780163     -1.739256    -12.273771     14.635621   :          143 [        11         11          0 ] :       1.0000
                 6    -7.780163     -1.739256     12.273771     14.635621   :          287 [        11         11          1 ] :       1.0000
                 7     7.780163     -1.739256    -12.273771     14.635621   :            1 [         1          0          0 ] :       1.0000
                 8     7.780163     -1.739256     12.273771     14.635621   :          145 [         1          0          1 ] :       1.0000
shell       4 of total       5 pairs       4
                 9    -7.780163      7.244502    -12.273771     16.237586   :           11 [        11          0          0 ] :       1.0000
                10    -7.780163      7.244502     12.273771     16.237586   :          155 [        11          0          1 ] :       1.0000
                11     7.780163      7.244502    -12.273771     16.237586   :           13 [         1          1          0 ] :       1.0000
                12     7.780163      7.244502     12.273771     16.237586   :          157 [         1          1          1 ] :       1.0000
shell       5 of total       5 pairs       2
                13     0.000000     11.736381    -12.273771     16.981994   :           12 [         0          1          0 ] :       1.0000
                14     0.000000     11.736381     12.273771     16.981994   :          156 [         0          1          1 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]   6 [O_5_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479     -1.739256    -12.273771     12.757174   :          143 [        11         11          0 ] :       1.0000
                 2    -3.012479     -1.739256     12.273771     12.757174   :          287 [        11         11          1 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684      2.752623    -12.273771     13.451885   :            0 [         0          0          0 ] :       1.0000
                 4     4.767684      2.752623     12.273771     13.451885   :          144 [         0          0          1 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479      7.244502    -12.273771     14.567200   :           11 [        11          0          0 ] :       1.0000
                 6    -3.012479      7.244502     12.273771     14.567200   :          155 [        11          0          1 ] :       1.0000
                 7     4.767684     -6.231135    -12.273771     14.567200   :          132 [         0         11          0 ] :       1.0000
                 8     4.767684     -6.231135     12.273771     14.567200   :          276 [         0         11          1 ] :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642      2.752623    -12.273771     16.574182   :          142 [        10         11          0 ] :       1.0000
                10   -10.792642      2.752623     12.273771     16.574182   :          286 [        10         11          1 ] :       1.0000
                11    -3.012479    -10.723014    -12.273771     16.574182   :          131 [        11         10          0 ] :       1.0000
                12    -3.012479    -10.723014     12.273771     16.574182   :          275 [        11         10          1 ] :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642     -6.231135    -12.273771     17.491530   :          130 [        10         10          0 ] :       1.0000
                14   -10.792642     -6.231135     12.273771     17.491530   :          274 [        10         10          1 ] :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684     11.736381    -12.273771     17.638563   :           12 [         0          1          0 ] :       1.0000
                16     4.767684     11.736381     12.273771     17.638563   :          156 [         0          1          1 ] :       1.0000
                17    12.547846     -1.739256    -12.273771     17.638563   :            1 [         1          0          0 ] :       1.0000
                18    12.547846     -1.739256     12.273771     17.638563   :          145 [         1          0          1 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     2.383842     -1.376312    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2     2.383842     -1.376312     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       5 pairs       2
                 3    -5.396321      3.115567    -12.273771     13.764901   :           11 [        11          0          0 ] :       1.0000
                 4    -5.396321      3.115567     12.273771     13.764901   :          155 [        11          0          1 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -5.396321     -5.868191    -12.273771     14.635621   :          143 [        11         11          0 ] :       1.0000
                 6    -5.396321     -5.868191     12.273771     14.635621   :          287 [        11         11          1 ] :       1.0000
                 7     2.383842      7.607446    -12.273771     14.635621   :           12 [         0          1          0 ] :       1.0000
                 8     2.383842      7.607446     12.273771     14.635621   :          156 [         0          1          1 ] :       1.0000
shell       4 of total       5 pairs       4
                 9     2.383842    -10.360070    -12.273771     16.237586   :          132 [         0         11          0 ] :       1.0000
                10     2.383842    -10.360070     12.273771     16.237586   :          276 [         0         11          1 ] :       1.0000
                11    10.164004      3.115567    -12.273771     16.237586   :           13 [         1          1          0 ] :       1.0000
                12    10.164004      3.115567     12.273771     16.237586   :          157 [         1          1          1 ] :       1.0000
shell       5 of total       5 pairs       2
                13    10.164004     -5.868191    -12.273771     16.981994   :            1 [         1          0          0 ] :       1.0000
                14    10.164004     -5.868191     12.273771     16.981994   :          145 [         1          0          1 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]   8 [O_7_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174555      4.491729      8.182514      9.584251   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174555     -4.492029      8.182514      9.584391   :          276 [         0         11          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.605607     -0.000150      8.182514      9.918486   :          287 [        11         11          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954718     -0.000150      8.182514     12.886037   :          145 [         1          0          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.605607      8.983608      8.182514     13.382137   :          155 [        11          0          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.605607     -8.983908      8.182514     13.382338   :          275 [        11         10          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954718      8.983608      8.182514     15.708443   :          157 [         1          1          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954718     -8.983908      8.182514     15.708614   :          277 [         1         11          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174555     13.475487      8.182514     15.914490   :          156 [         0          1          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.174555    -13.475787      8.182514     15.914743   :          264 [         0         10          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -13.385770      4.491729      8.182514     16.318946   :          286 [        10         11          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -13.385770     -4.492029      8.182514     16.319029   :          274 [        10         10          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.174555      4.491729    -16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.174555     -4.492029    -16.365028     17.109096   :          132 [         0         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.605607     -0.000150    -16.365028     17.298468   :          143 [        11         11          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]   9 [O_8_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186516     -0.000150      8.182514      9.687801   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593647      4.491729      8.182514      9.687940   :          155 [        11          0          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593647     -4.492029      8.182514      9.688078   :          287 [        11         11          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186516      8.983608      8.182514     13.212066   :          156 [         0          1          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186516     -8.983908      8.182514     13.212270   :          276 [         0         11          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.373810     -0.000150      8.182514     13.212474   :          286 [        10         11          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966678      4.491729      8.182514     15.976981   :          157 [         1          1          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966678     -4.492029      8.182514     15.977065   :          145 [         1          0          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593647     13.475487      8.182514     15.977149   :          167 [        11          1          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.373810      8.983608      8.182514     15.977318   :          154 [        10          0          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593647    -13.475787      8.182514     15.977402   :          275 [        11         10          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.373810     -8.983908      8.182514     15.977486   :          274 [        10         10          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13     5.186516     -0.000150    -16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593647      4.491729    -16.365028     17.167317   :           11 [        11          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593647     -4.492029    -16.365028     17.167396   :          143 [        11         11          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -0.362644      8.182514      8.193226   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570617      4.129235      8.182514     11.887740   :          157 [         1          1          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209546      8.621114      8.182514     11.887853   :          156 [         0          1          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570617     -4.854523      8.182514     12.158708   :          145 [         1          0          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989708      4.129235      8.182514     12.158929   :          155 [        11          0          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209546     -9.346402      8.182514     12.423876   :          276 [         0         11          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989708     -4.854523      8.182514     12.423984   :          287 [        11         11          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209546     -0.362644    -16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570617     13.112993      8.182514     17.210995   :          169 [         1          2          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    15.350780     -0.362644      8.182514     17.399180   :          158 [         2          1          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989708     13.112993      8.182514     17.399412   :          167 [        11          1          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12     7.570617    -13.838281      8.182514     17.769800   :          277 [         1         11          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.769871     -0.362644      8.182514     17.770028   :          286 [        10         11          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989708    -13.838281      8.182514     17.952354   :          275 [        11         10          1 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593128     -1.739405     -4.091257      5.146672   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.187034      2.752474     -4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593128      7.244353     -4.091257      8.714548   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.187034     -6.231284     -4.091257      9.081443   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373291      2.752474     -4.091257     11.485628   :          142 [        10         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593128    -10.723163     -4.091257     11.766432   :          131 [        11         10          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373291     -6.231284     -4.091257     12.773897   :          130 [        10         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.187034     11.736232     -4.091257     13.467845   :           12 [         0          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.967197     -1.739405     -4.091257     13.708104   :            1 [         1          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.967197      7.244353     -4.091257     15.406727   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373291     11.736232     -4.091257     16.188968   :           10 [        10          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.187034    -15.215042     -4.091257     16.587381   :          120 [         0         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593128     16.228111     -4.091257     16.935592   :           23 [        11          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.967197    -10.723163     -4.091257     17.316836   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174037     -1.739405     -4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.606126      2.752474     -4.091257      7.466133   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174037      7.244353     -4.091257      8.599155   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.606126     -6.231284     -4.091257      9.327161   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954199      2.752474     -4.091257     11.108581   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174037    -10.723163     -4.091257     11.681226   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954199     -6.231284     -4.091257     12.435971   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.606126     11.736232     -4.091257     13.634741   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.386289     -1.739405     -4.091257     14.105199   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -13.386289      7.244353     -4.091257     15.761083   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     9.954199     11.736232     -4.091257     15.923681   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.606126    -15.215042     -4.091257     16.723174   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.174037     16.228111     -4.091257     16.876504   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -13.386289    -10.723163     -4.091257     17.632848   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      3.115867     -4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -5.867891     -4.091257      7.156427   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -1.376012     -4.091257      8.714702   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -1.376012     -4.091257      9.081147   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      7.607746     -4.091257     11.486097   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      7.607746     -4.091257     11.766547   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546     12.099625     -4.091257     12.774318   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617    -10.359770     -4.091257     13.467645   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708    -10.359770     -4.091257     13.707613   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546    -14.851649     -4.091257     15.406290   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      3.115867     -4.091257     16.189300   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      3.115867     -4.091257     16.587219   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780     -5.867891     -4.091257     16.935671   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871     -5.867891     -4.091257     17.316448   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419351      0.000150     -8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.360812     -4.491729     -8.182514     11.887419   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360812      4.492029     -8.182514     11.887532   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.419351     -8.983608     -8.182514     12.158726   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.419351      8.983908     -8.182514     12.158947   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199513     -4.491729     -8.182514     12.424218   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.199513      4.492029     -8.182514     12.424326   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.419351      0.000150     16.365028     16.370400   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    15.140975      0.000150     -8.182514     17.210539   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.360812    -13.475487     -8.182514     17.398961   :          133 [         1         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.360812     13.475787     -8.182514     17.399193   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -8.199513    -13.475487     -8.182514     17.770040   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -8.199513     13.475787     -8.182514     17.770267   :           23 [        11          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979676      0.000150     -8.182514     17.952816   :          142 [        10         11          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  15 [O_14_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186516      0.000150     -8.182514      9.687801   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593647     -4.491729     -8.182514      9.687940   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593647      4.492029     -8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186516     -8.983608     -8.182514     13.212066   :          131 [        11         10          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186516      8.983908     -8.182514     13.212270   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.373810      0.000150     -8.182514     13.212474   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966678     -4.491729     -8.182514     15.976981   :          130 [        10         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966678      4.492029     -8.182514     15.977065   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593647    -13.475487     -8.182514     15.977149   :          120 [         0         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.373810     -8.983608     -8.182514     15.977318   :          133 [         1         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.593647     13.475787     -8.182514     15.977402   :           12 [         0          1          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.373810      8.983908     -8.182514     15.977486   :           13 [         1          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186516      0.000150     16.365028     17.167239   :          287 [        11         11          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593647     -4.491729     16.365028     17.167317   :          276 [         0         11          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593647      4.492029     16.365028     17.167396   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  16 [O_15_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802933      4.128636     -8.182514      9.584133   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977229     -0.363243     -8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802933     -4.855122     -8.182514      9.918779   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977229      8.620515     -8.182514     12.885636   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.583096     -0.363243     -8.182514     13.382354   :          142 [        10         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977229     -9.347001     -8.182514     13.382555   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802933     13.112394     -8.182514     15.708114   :           23 [        11          1          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757392      4.128636     -8.182514     15.708285   :           13 [         1          1          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.583096      8.620515     -8.182514     15.914419   :           10 [        10          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.757392     -4.855122     -8.182514     15.914673   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.583096     -9.347001     -8.182514     16.319372   :          130 [        10         10          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802933    -13.838880     -8.182514     16.319454   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802933      4.128636     16.365028     17.108951   :          155 [        11          0          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     4.977229     -0.363243     16.365028     17.109030   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802933     -4.855122     16.365028     17.298636   :          287 [        11         11          1 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593128     -1.739106      4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.187034      2.752773      4.091257      7.156918   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593128      7.244652      4.091257      8.714797   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.187034     -6.230985      4.091257      9.081238   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373291      2.752773      4.091257     11.485700   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593128    -10.722864      4.091257     11.766159   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373291     -6.230985      4.091257     12.773751   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.187034     11.736531      4.091257     13.468106   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.967197     -1.739106      4.091257     13.708066   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.967197      7.244652      4.091257     15.406868   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373291     11.736531      4.091257     16.189185   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.187034    -15.214743      4.091257     16.587107   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593128     16.228410      4.091257     16.935879   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.967197    -10.722864      4.091257     17.316651   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418832      2.752773      4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.418832     -6.230985      4.091257      7.465854   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361331     -1.739106      4.091257      8.599538   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.198995     -1.739106      4.091257      9.326649   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.361331      7.244652      4.091257     11.109120   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198995      7.244652      4.091257     11.681048   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.418832     11.736531      4.091257     12.436236   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.361331    -10.722864      4.091257     13.634786   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.198995    -10.722864      4.091257     14.104670   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.418832    -15.214743      4.091257     15.760781   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.141493      2.752773      4.091257     15.924226   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979157      2.752773      4.091257     16.722728   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.141493     -6.230985      4.091257     16.876859   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979157     -6.230985      4.091257     17.632272   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
  3 [O_2_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933     -1.376611      4.091257      5.146832   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229      3.115268      4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229     -5.868490      4.091257      8.714951   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933      7.607147      4.091257      9.080942   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933    -10.360369      4.091257     11.486169   :          131 [        11         10          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096      3.115268      4.091257     11.766274   :          142 [        10         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096     -5.868490      4.091257     12.774172   :          130 [        10         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392     -1.376611      4.091257     13.467906   :            1 [         1          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229     12.099026      4.091257     13.707575   :           12 [         0          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392      7.607147      4.091257     15.406431   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229    -14.852248      4.091257     16.189517   :          120 [         0         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096     12.099026      4.091257     16.586945   :           10 [        10          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392    -10.360369      4.091257     16.935958   :          133 [         1         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933     16.590905      4.091257     17.316262   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]   1 [Cr 3dxy]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752623     -2.510723      3.725676   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231135     -2.510723      6.717944   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739256     -2.510723      8.358210   :           11 [        11          0          0 ] :       1.0000
                 4     7.780163      1.739256     -2.510723      8.358210   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244502     -2.510723     10.923254   :          143 [        11         11          0 ] :       1.0000
                 6     7.780163     -7.244502     -2.510723     10.923254   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000    -11.736381     -2.510723     12.001932   :          132 [         0         11          0 ] :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163     10.723014     -2.510723     13.483979   :           23 [        11          1          0 ] :       1.0000
                 9     7.780163     10.723014     -2.510723     13.483979   :           25 [         1          2          0 ] :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000     15.214893     -2.510723     15.420658   :           24 [         0          2          0 ] :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325     -2.752623     -2.510723     16.000137   :          142 [        10         11          0 ] :       1.0000
                12    15.560325     -2.752623     -2.510723     16.000137   :           14 [         2          1          0 ] :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325      6.231135     -2.510723     16.948584   :           10 [        10          0          0 ] :       1.0000
                14    15.560325      6.231135     -2.510723     16.948584   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]   2 [O_1_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383842     -4.128935      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396321      0.362944      0.000000      5.408512   :           11 [        11          0          0 ] :       1.0000
                 3     2.383842      4.854823      0.000000      5.408512   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396321     -8.620814      0.000000     10.170483   :          143 [        11         11          0 ] :       1.0000
                 5    10.164004      0.362944      0.000000     10.170483   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396321      9.346702      0.000000     10.792642   :           23 [        11          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383842    -13.112693      0.000000     13.327619   :          132 [         0         11          0 ] :       1.0000
                 8    10.164004     -8.620814      0.000000     13.327619   :            1 [         1          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176483     -4.128935      0.000000     13.808252   :          142 [        10         11          0 ] :       1.0000
                10    10.164004      9.346702      0.000000     13.808252   :           25 [         1          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176483      4.854823      0.000000     14.042401   :           10 [        10          0          0 ] :       1.0000
                12     2.383842     13.838581      0.000000     14.042401   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]   3 [O_2_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383842     -4.128935      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383842      4.854823      0.000000      5.408512   :           12 [         0          1          0 ] :       1.0000
                 3     5.396321      0.362944      0.000000      5.408512   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164004      0.362944      0.000000     10.170483   :           11 [        11          0          0 ] :       1.0000
                 5     5.396321     -8.620814      0.000000     10.170483   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396321      9.346702      0.000000     10.792642   :           25 [         1          2          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164004     -8.620814      0.000000     13.327619   :          143 [        11         11          0 ] :       1.0000
                 8    -2.383842    -13.112693      0.000000     13.327619   :          132 [         0         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164004      9.346702      0.000000     13.808252   :           23 [        11          1          0 ] :       1.0000
                10    13.176483     -4.128935      0.000000     13.808252   :           14 [         2          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383842     13.838581      0.000000     14.042401   :           24 [         0          2          0 ] :       1.0000
                12    13.176483      4.854823      0.000000     14.042401   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]   4 [O_3_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1    -2.383842     -1.376312    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2    -2.383842     -1.376312     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       5 pairs       2
                 3     5.396321      3.115567    -12.273771     13.764901   :           13 [         1          1          0 ] :       1.0000
                 4     5.396321      3.115567     12.273771     13.764901   :          157 [         1          1          1 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -2.383842      7.607446    -12.273771     14.635621   :           12 [         0          1          0 ] :       1.0000
                 6    -2.383842      7.607446     12.273771     14.635621   :          156 [         0          1          1 ] :       1.0000
                 7     5.396321     -5.868191    -12.273771     14.635621   :            1 [         1          0          0 ] :       1.0000
                 8     5.396321     -5.868191     12.273771     14.635621   :          145 [         1          0          1 ] :       1.0000
shell       4 of total       5 pairs       4
                 9   -10.164004      3.115567    -12.273771     16.237586   :           11 [        11          0          0 ] :       1.0000
                10   -10.164004      3.115567     12.273771     16.237586   :          155 [        11          0          1 ] :       1.0000
                11    -2.383842    -10.360070    -12.273771     16.237586   :          132 [         0         11          0 ] :       1.0000
                12    -2.383842    -10.360070     12.273771     16.237586   :          276 [         0         11          1 ] :       1.0000
shell       5 of total       5 pairs       2
                13   -10.164004     -5.868191    -12.273771     16.981994   :          143 [        11         11          0 ] :       1.0000
                14   -10.164004     -5.868191     12.273771     16.981994   :          287 [        11         11          1 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     2.383842     -1.376312    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2     2.383842     -1.376312     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       5 pairs       2
                 3    -5.396321      3.115567    -12.273771     13.764901   :           11 [        11          0          0 ] :       1.0000
                 4    -5.396321      3.115567     12.273771     13.764901   :          155 [        11          0          1 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -5.396321     -5.868191    -12.273771     14.635621   :          143 [        11         11          0 ] :       1.0000
                 6    -5.396321     -5.868191     12.273771     14.635621   :          287 [        11         11          1 ] :       1.0000
                 7     2.383842      7.607446    -12.273771     14.635621   :           12 [         0          1          0 ] :       1.0000
                 8     2.383842      7.607446     12.273771     14.635621   :          156 [         0          1          1 ] :       1.0000
shell       4 of total       5 pairs       4
                 9     2.383842    -10.360070    -12.273771     16.237586   :          132 [         0         11          0 ] :       1.0000
                10     2.383842    -10.360070     12.273771     16.237586   :          276 [         0         11          1 ] :       1.0000
                11    10.164004      3.115567    -12.273771     16.237586   :           13 [         1          1          0 ] :       1.0000
                12    10.164004      3.115567     12.273771     16.237586   :          157 [         1          1          1 ] :       1.0000
shell       5 of total       5 pairs       2
                13    10.164004     -5.868191    -12.273771     16.981994   :            1 [         1          0          0 ] :       1.0000
                14    10.164004     -5.868191     12.273771     16.981994   :          145 [         1          0          1 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]   7 [O_6_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000      3.478511    -12.273771     12.757174   :           12 [         0          1          0 ] :       1.0000
                 2     0.000000      3.478511     12.273771     12.757174   :          156 [         0          1          1 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000     -5.505247    -12.273771     13.451885   :            0 [         0          0          0 ] :       1.0000
                 4     0.000000     -5.505247     12.273771     13.451885   :          144 [         0          0          1 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163     -1.013368    -12.273771     14.567200   :           11 [        11          0          0 ] :       1.0000
                 6    -7.780163     -1.013368     12.273771     14.567200   :          155 [        11          0          1 ] :       1.0000
                 7     7.780163     -1.013368    -12.273771     14.567200   :           13 [         1          1          0 ] :       1.0000
                 8     7.780163     -1.013368     12.273771     14.567200   :          157 [         1          1          1 ] :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163      7.970390    -12.273771     16.574182   :           23 [        11          1          0 ] :       1.0000
                10    -7.780163      7.970390     12.273771     16.574182   :          167 [        11          1          1 ] :       1.0000
                11     7.780163      7.970390    -12.273771     16.574182   :           25 [         1          2          0 ] :       1.0000
                12     7.780163      7.970390     12.273771     16.574182   :          169 [         1          2          1 ] :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000     12.462269    -12.273771     17.491530   :           24 [         0          2          0 ] :       1.0000
                14     0.000000     12.462269     12.273771     17.491530   :          168 [         0          2          1 ] :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163     -9.997126    -12.273771     17.638563   :          143 [        11         11          0 ] :       1.0000
                16    -7.780163     -9.997126     12.273771     17.638563   :          287 [        11         11          1 ] :       1.0000
                17     7.780163     -9.997126    -12.273771     17.638563   :            1 [         1          0          0 ] :       1.0000
                18     7.780163     -9.997126     12.273771     17.638563   :          145 [         1          0          1 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      0.362794      8.182514      8.193226   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -8.620964      8.182514     11.887740   :          276 [         0         11          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -4.129085      8.182514     11.887853   :          145 [         1          0          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -4.129085      8.182514     12.158708   :          287 [        11         11          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      4.854673      8.182514     12.158929   :          157 [         1          1          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      4.854673      8.182514     12.423876   :          155 [        11          0          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286      9.346552      8.182514     12.423984   :          156 [         0          1          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209286      0.362794    -16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570876    -13.112843      8.182514     17.210995   :          277 [         1         11          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989449    -13.112843      8.182514     17.399180   :          275 [        11         10          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      0.362794      8.182514     17.399412   :          158 [         2          1          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      0.362794      8.182514     17.769800   :          286 [        10         11          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13     7.570876     13.838431      8.182514     17.770028   :          169 [         1          2          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989449     13.838431      8.182514     17.952354   :          167 [        11          1          1 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]   9 [O_8_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674     -4.129085      8.182514      9.584251   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489      0.362794      8.182514      9.584391   :          155 [        11          0          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802674      4.854673      8.182514      9.918486   :          156 [         0          1          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977489     -8.620964      8.182514     12.886037   :          287 [        11         11          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.582837      0.362794      8.182514     13.382137   :          157 [         1          1          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489      9.346552      8.182514     13.382338   :          167 [        11          1          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674    -13.112843      8.182514     15.708443   :          276 [         0         11          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757651     -4.129085      8.182514     15.708614   :          286 [        10         11          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.582837     -8.620964      8.182514     15.914490   :          145 [         1          0          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757651      4.854673      8.182514     15.914743   :          154 [        10          0          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837      9.346552      8.182514     16.318946   :          169 [         1          2          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.802674     13.838431      8.182514     16.319029   :          168 [         0          2          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.802674     -4.129085    -16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977489      0.362794    -16.365028     17.109096   :           11 [        11          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.802674      4.854673    -16.365028     17.298468   :           12 [         0          1          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  10 [O_9_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -4.491580      8.182514      9.687801   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      0.000299      8.182514      9.687940   :          157 [         1          1          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      4.492178      8.182514      9.688078   :          156 [         0          1          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -8.983459      8.182514     13.212066   :          145 [         1          0          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550      0.000299      8.182514     13.212270   :          155 [        11          0          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      8.984057      8.182514     13.212474   :          169 [         1          2          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388    -13.475338      8.182514     15.976981   :          276 [         0         11          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550     -8.983459      8.182514     15.977065   :          287 [        11         11          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938     -4.491580      8.182514     15.977149   :          158 [         2          1          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938      4.492178      8.182514     15.977318   :          170 [         2          2          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      8.984057      8.182514     15.977402   :          167 [        11          1          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388     13.475936      8.182514     15.977486   :          168 [         0          2          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388     -4.491580    -16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775      0.000299    -16.365028     17.167317   :           13 [         1          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388      4.492178    -16.365028     17.167396   :           12 [         0          1          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193     -1.376461     -4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970      3.115418     -4.091257      7.156427   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970     -5.868340     -4.091257      8.714702   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193      7.607297     -4.091257      9.081147   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193    -10.360219     -4.091257     11.486097   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355      3.115418     -4.091257     11.766547   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355     -5.868340     -4.091257     12.774318   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133     -1.376461     -4.091257     13.467645   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970     12.099176     -4.091257     13.707613   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133      7.607297     -4.091257     15.406290   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970    -14.852098     -4.091257     16.189300   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355     12.099176     -4.091257     16.587219   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133    -10.360219     -4.091257     16.935671   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193     16.591055     -4.091257     17.316448   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      3.115418     -4.091257      5.146672   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805     -5.868340     -4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358     -1.376461     -4.091257      8.714548   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968     -1.376461     -4.091257      9.081443   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358      7.607297     -4.091257     11.485628   :           25 [         1          2          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968      7.607297     -4.091257     11.766432   :           23 [        11          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805     12.099176     -4.091257     12.773897   :           24 [         0          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358    -10.360219     -4.091257     13.467845   :            1 [         1          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968    -10.360219     -4.091257     13.708104   :          143 [        11         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805    -14.852098     -4.091257     15.406727   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520      3.115418     -4.091257     16.188968   :           26 [         2          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130      3.115418     -4.091257     16.587381   :           10 [        10          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520     -5.868340     -4.091257     16.935592   :           14 [         2          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130     -5.868340     -4.091257     17.316836   :          142 [        10         11          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.013068     -4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      3.478811     -4.091257      7.466133   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775     -5.504947     -4.091257      8.599155   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388      7.970690     -4.091257      9.327161   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388     -9.996826     -4.091257     11.108581   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550      3.478811     -4.091257     11.681226   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -5.504947     -4.091257     12.435971   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938     -1.013068     -4.091257     13.634741   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775     12.462569     -4.091257     14.105199   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.970690     -4.091257     15.761083   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775    -14.488705     -4.091257     15.923681   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550     12.462569     -4.091257     16.723174   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938     -9.996826     -4.091257     16.876504   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388     16.954448     -4.091257     17.632848   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  14 [O_13_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.976970      0.363094     -8.182514      9.584133   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.803193     -4.128785     -8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.803193      4.854973     -8.182514      9.918779   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.976970     -8.620664     -8.182514     12.885636   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     4.976970      9.346852     -8.182514     13.382354   :           25 [         1          2          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583355      0.363094     -8.182514     13.382555   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757133     -4.128785     -8.182514     15.708114   :           14 [         2          1          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.803193    -13.112543     -8.182514     15.708285   :          132 [         0         11          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757133      4.854973     -8.182514     15.914419   :           26 [         2          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583355     -8.620664     -8.182514     15.914673   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.803193     13.838731     -8.182514     16.319372   :           24 [         0          2          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583355      9.346852     -8.182514     16.319454   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970      0.363094     16.365028     17.108951   :          157 [         1          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193     -4.128785     16.365028     17.109030   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.803193      4.854973     16.365028     17.298636   :          156 [         0          1          1 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      0.363094     -8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570358     -4.128785     -8.182514     11.887419   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209805     -8.620664     -8.182514     11.887532   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570358      4.854973     -8.182514     12.158726   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989968     -4.128785     -8.182514     12.158947   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209805      9.346852     -8.182514     12.424218   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989968      4.854973     -8.182514     12.424326   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209805      0.363094     16.365028     16.370400   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570358    -13.112543     -8.182514     17.210539   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350520      0.363094     -8.182514     17.398961   :          142 [        10         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.989968    -13.112543     -8.182514     17.399193   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570358     13.838731     -8.182514     17.770040   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.770130      0.363094     -8.182514     17.770267   :           14 [         2          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989968     13.838731     -8.182514     17.952816   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  16 [O_15_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      4.491580     -8.182514      9.687801   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -0.000299     -8.182514      9.687940   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -4.492178     -8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      8.983459     -8.182514     13.212066   :           23 [        11          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550     -0.000299     -8.182514     13.212270   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -8.984057     -8.182514     13.212474   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388     13.475338     -8.182514     15.976981   :           24 [         0          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550      8.983459     -8.182514     15.977065   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938      4.491580     -8.182514     15.977149   :           10 [        10          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938     -4.492178     -8.182514     15.977318   :          142 [        10         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -8.984057     -8.182514     15.977402   :            1 [         1          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388    -13.475936     -8.182514     15.977486   :          132 [         0         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388      4.491580     16.365028     17.167239   :          156 [         0          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775     -0.000299     16.365028     17.167317   :          155 [        11          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     -4.492178     16.365028     17.167396   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      3.115717      4.091257      5.146832   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -5.868041      4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -1.376162      4.091257      8.714951   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -1.376162      4.091257      9.080942   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      7.607596      4.091257     11.486169   :           23 [        11          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      7.607596      4.091257     11.766274   :           25 [         1          2          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     12.099475      4.091257     12.774172   :           24 [         0          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876    -10.359920      4.091257     13.467906   :          143 [        11         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449    -10.359920      4.091257     13.707575   :            1 [         1          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286    -14.851799      4.091257     15.406431   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      3.115717      4.091257     16.189517   :           10 [        10          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      3.115717      4.091257     16.586945   :           26 [         2          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039     -5.868041      4.091257     16.935958   :          142 [        10         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612     -5.868041      4.091257     17.316262   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674     -1.376162      4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489      3.115717      4.091257      7.156918   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489     -5.868041      4.091257      8.714797   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674      7.607596      4.091257      9.081238   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674    -10.359920      4.091257     11.485700   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837      3.115717      4.091257     11.766159   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837     -5.868041      4.091257     12.773751   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651     -1.376162      4.091257     13.468106   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489     12.099475      4.091257     13.708066   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651      7.607596      4.091257     15.406868   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489    -14.851799      4.091257     16.189185   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837     12.099475      4.091257     16.587107   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651    -10.359920      4.091257     16.935879   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674     16.591354      4.091257     17.316651   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  4 [O_3_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.013667      4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      3.478212      4.091257      7.465854   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775     -5.505546      4.091257      8.599538   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388      7.970091      4.091257      9.326649   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388     -9.997425      4.091257     11.109120   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550      3.478212      4.091257     11.681048   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -5.505546      4.091257     12.436236   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938     -1.013667      4.091257     13.634786   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775     12.461970      4.091257     14.104670   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.970091      4.091257     15.760781   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775    -14.489304      4.091257     15.924226   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550     12.461970      4.091257     16.722728   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938     -9.997425      4.091257     16.876859   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388     16.953849      4.091257     17.632272   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]   1 [Cr 3dxy]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842     -1.376312      9.763049     10.143671   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321      3.115567      9.763049     11.582062   :           11 [        11          0          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321     -5.868191      9.763049     12.604486   :          143 [        11         11          0 ] :       1.0000
                 4     2.383842      7.607446      9.763049     12.604486   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842    -10.360070      9.763049     14.433671   :          132 [         0         11          0 ] :       1.0000
                 6    10.164004      3.115567      9.763049     14.433671   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383842     -1.376312    -14.784494     15.038557   :         1584 [         0          0         11 ] :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164004     -5.868191      9.763049     15.266295   :            1 [         1          0          0 ] :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396321      3.115567    -14.784494     16.043949   :         1595 [        11          0         11 ] :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176483     -1.376312      9.763049     16.456946   :          142 [        10         11          0 ] :       1.0000
                11    -5.396321     12.099325      9.763049     16.456946   :           23 [        11          1          0 ] :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396321     -5.868191    -14.784494     16.796940   :         1727 [        11         11         11 ] :       1.0000
                13     2.383842      7.607446    -14.784494     16.796940   :         1596 [         0          1         11 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]   2 [O_1_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479      1.739256    -12.273771     12.757174   :         1595 [        11          0         11 ] :       1.0000
                 2    -3.012479      1.739256     12.273771     12.757174   :           11 [        11          0          0 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684     -2.752623    -12.273771     13.451885   :         1584 [         0          0         11 ] :       1.0000
                 4     4.767684     -2.752623     12.273771     13.451885   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479     -7.244502    -12.273771     14.567200   :         1727 [        11         11         11 ] :       1.0000
                 6    -3.012479     -7.244502     12.273771     14.567200   :          143 [        11         11          0 ] :       1.0000
                 7     4.767684      6.231135    -12.273771     14.567200   :         1596 [         0          1         11 ] :       1.0000
                 8     4.767684      6.231135     12.273771     14.567200   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642     -2.752623    -12.273771     16.574182   :         1726 [        10         11         11 ] :       1.0000
                10   -10.792642     -2.752623     12.273771     16.574182   :          142 [        10         11          0 ] :       1.0000
                11    -3.012479     10.723014    -12.273771     16.574182   :         1607 [        11          1         11 ] :       1.0000
                12    -3.012479     10.723014     12.273771     16.574182   :           23 [        11          1          0 ] :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642      6.231135    -12.273771     17.491530   :         1594 [        10          0         11 ] :       1.0000
                14   -10.792642      6.231135     12.273771     17.491530   :           10 [        10          0          0 ] :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684    -11.736381    -12.273771     17.638563   :         1716 [         0         11         11 ] :       1.0000
                16     4.767684    -11.736381     12.273771     17.638563   :          132 [         0         11          0 ] :       1.0000
                17    12.547846      1.739256    -12.273771     17.638563   :         1597 [         1          1         11 ] :       1.0000
                18    12.547846      1.739256     12.273771     17.638563   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     0.000000     -2.752623    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2     0.000000     -2.752623     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       5 pairs       2
                 3     0.000000      6.231135    -12.273771     13.764901   :         1596 [         0          1         11 ] :       1.0000
                 4     0.000000      6.231135     12.273771     13.764901   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -7.780163      1.739256    -12.273771     14.635621   :         1595 [        11          0         11 ] :       1.0000
                 6    -7.780163      1.739256     12.273771     14.635621   :           11 [        11          0          0 ] :       1.0000
                 7     7.780163      1.739256    -12.273771     14.635621   :         1597 [         1          1         11 ] :       1.0000
                 8     7.780163      1.739256     12.273771     14.635621   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       5 pairs       4
                 9    -7.780163     -7.244502    -12.273771     16.237586   :         1727 [        11         11         11 ] :       1.0000
                10    -7.780163     -7.244502     12.273771     16.237586   :          143 [        11         11          0 ] :       1.0000
                11     7.780163     -7.244502    -12.273771     16.237586   :         1585 [         1          0         11 ] :       1.0000
                12     7.780163     -7.244502     12.273771     16.237586   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       5 pairs       2
                13     0.000000    -11.736381    -12.273771     16.981994   :         1716 [         0         11         11 ] :       1.0000
                14     0.000000    -11.736381     12.273771     16.981994   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     2.383842      1.376312    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2     2.383842      1.376312     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       5 pairs       2
                 3    -5.396321     -3.115567    -12.273771     13.764901   :         1727 [        11         11         11 ] :       1.0000
                 4    -5.396321     -3.115567     12.273771     13.764901   :          143 [        11         11          0 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -5.396321      5.868191    -12.273771     14.635621   :         1595 [        11          0         11 ] :       1.0000
                 6    -5.396321      5.868191     12.273771     14.635621   :           11 [        11          0          0 ] :       1.0000
                 7     2.383842     -7.607446    -12.273771     14.635621   :         1716 [         0         11         11 ] :       1.0000
                 8     2.383842     -7.607446     12.273771     14.635621   :          132 [         0         11          0 ] :       1.0000
shell       4 of total       5 pairs       4
                 9     2.383842     10.360070    -12.273771     16.237586   :         1596 [         0          1         11 ] :       1.0000
                10     2.383842     10.360070     12.273771     16.237586   :           12 [         0          1          0 ] :       1.0000
                11    10.164004     -3.115567    -12.273771     16.237586   :         1585 [         1          0         11 ] :       1.0000
                12    10.164004     -3.115567     12.273771     16.237586   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       5 pairs       2
                13    10.164004      5.868191    -12.273771     16.981994   :         1597 [         1          1         11 ] :       1.0000
                14    10.164004      5.868191     12.273771     16.981994   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]   5 [O_4_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]   6 [O_5_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.767684      0.000000      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.012479     -4.491879      0.000000      5.408512   :          143 [        11         11          0 ] :       1.0000
                 3    -3.012479      4.491879      0.000000      5.408512   :           11 [        11          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4     4.767684     -8.983758      0.000000     10.170483   :          132 [         0         11          0 ] :       1.0000
                 5     4.767684      8.983758      0.000000     10.170483   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.792642     -0.000000      0.000000     10.792642   :          142 [        10         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7    12.547846     -4.491879      0.000000     13.327619   :            1 [         1          0          0 ] :       1.0000
                 8    12.547846      4.491879      0.000000     13.327619   :           13 [         1          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.012479    -13.475637      0.000000     13.808252   :          131 [        11         10          0 ] :       1.0000
                10    -3.012479     13.475637      0.000000     13.808252   :           23 [        11          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -10.792642     -8.983758      0.000000     14.042401   :          130 [        10         10          0 ] :       1.0000
                12   -10.792642      8.983758      0.000000     14.042401   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]   7 [O_6_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383842     -4.128935      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396321      0.362944      0.000000      5.408512   :           11 [        11          0          0 ] :       1.0000
                 3     2.383842      4.854823      0.000000      5.408512   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396321     -8.620814      0.000000     10.170483   :          143 [        11         11          0 ] :       1.0000
                 5    10.164004      0.362944      0.000000     10.170483   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396321      9.346702      0.000000     10.792642   :           23 [        11          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383842    -13.112693      0.000000     13.327619   :          132 [         0         11          0 ] :       1.0000
                 8    10.164004     -8.620814      0.000000     13.327619   :            1 [         1          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176483     -4.128935      0.000000     13.808252   :          142 [        10         11          0 ] :       1.0000
                10    10.164004      9.346702      0.000000     13.808252   :           25 [         1          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176483      4.854823      0.000000     14.042401   :           10 [        10          0          0 ] :       1.0000
                12     2.383842     13.838581      0.000000     14.042401   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174555      1.739106     -4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.605607     -2.752773     -4.091257      7.465854   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174555     -7.244652     -4.091257      8.599538   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.605607      6.230985     -4.091257      9.326649   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954718     -2.752773     -4.091257     11.109120   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174555     10.722864     -4.091257     11.681048   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954718      6.230985     -4.091257     12.436236   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.605607    -11.736531     -4.091257     13.634786   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.385770      1.739106     -4.091257     14.104670   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -13.385770     -7.244652     -4.091257     15.760781   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     9.954718    -11.736531     -4.091257     15.924226   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.605607     15.214743     -4.091257     16.722728   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.174555    -16.228410     -4.091257     16.876859   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -13.385770     10.722864     -4.091257     17.632272   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593647      1.739106     -4.091257      5.146832   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186516     -2.752773     -4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593647     -7.244652     -4.091257      8.714951   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186516      6.230985     -4.091257      9.080942   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373810     -2.752773     -4.091257     11.486169   :          142 [        10         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593647     10.722864     -4.091257     11.766274   :           23 [        11          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373810      6.230985     -4.091257     12.774172   :           10 [        10          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186516    -11.736531     -4.091257     13.467906   :          132 [         0         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966678      1.739106     -4.091257     13.707575   :           13 [         1          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966678     -7.244652     -4.091257     15.406431   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373810    -11.736531     -4.091257     16.189517   :          130 [        10         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186516     15.214743     -4.091257     16.586945   :           24 [         0          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593647    -16.228410     -4.091257     16.935958   :          131 [        11         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966678     10.722864     -4.091257     17.316262   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -3.115268     -4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546      5.868490     -4.091257      7.156918   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617      1.376611     -4.091257      8.714797   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708      1.376611     -4.091257      9.081238   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617     -7.607147     -4.091257     11.485700   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708     -7.607147     -4.091257     11.766159   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546    -12.099026     -4.091257     12.773751   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617     10.360369     -4.091257     13.468106   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708     10.360369     -4.091257     13.708066   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546     14.852248     -4.091257     15.406868   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780     -3.115268     -4.091257     16.189185   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871     -3.115268     -4.091257     16.587107   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780      5.868490     -4.091257     16.935879   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871      5.868490     -4.091257     17.316651   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  11 [O_10_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593128      4.491729      8.182514      9.687801   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593128     -4.492029      8.182514      9.687940   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187034     -0.000150      8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373291     -0.000150      8.182514     13.212066   :          142 [        10         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187034      8.983608      8.182514     13.212270   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187034     -8.983908      8.182514     13.212474   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373291      8.983608      8.182514     15.976981   :           10 [        10          0          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593128     13.475487      8.182514     15.977065   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373291     -8.983908      8.182514     15.977149   :          130 [        10         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.593128    -13.475787      8.182514     15.977318   :          131 [        11         10          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    12.967197      4.491729      8.182514     15.977402   :           13 [         1          1          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    12.967197     -4.492029      8.182514     15.977486   :            1 [         1          0          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593128      4.491729    -16.365028     17.167239   :         1595 [        11          0         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593128     -4.492029    -16.365028     17.167317   :         1727 [        11         11         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.187034     -0.000150    -16.365028     17.167396   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  12 [O_11_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174037      4.491729      8.182514      9.584133   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174037     -4.492029      8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.606126     -0.000150      8.182514      9.918779   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954199     -0.000150      8.182514     12.885636   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.606126      8.983608      8.182514     13.382354   :           23 [        11          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.606126     -8.983908      8.182514     13.382555   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954199      8.983608      8.182514     15.708114   :           25 [         1          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954199     -8.983908      8.182514     15.708285   :            1 [         1          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174037     13.475487      8.182514     15.914419   :           24 [         0          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.174037    -13.475787      8.182514     15.914673   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -13.386289      4.491729      8.182514     16.319372   :           10 [        10          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -13.386289     -4.492029      8.182514     16.319454   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.174037      4.491729    -16.365028     17.108951   :         1596 [         0          1         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.174037     -4.492029    -16.365028     17.109030   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.606126     -0.000150    -16.365028     17.298636   :         1595 [        11          0         11 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      0.363243      8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -8.620515      8.182514     11.887419   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -4.128636      8.182514     11.887532   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -4.128636      8.182514     12.158726   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      4.855122      8.182514     12.158947   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      4.855122      8.182514     12.424218   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546      9.347001      8.182514     12.424326   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209546      0.363243    -16.365028     16.370400   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570617    -13.112394      8.182514     17.210539   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989708    -13.112394      8.182514     17.398961   :          131 [        11         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      0.363243      8.182514     17.399193   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      0.363243      8.182514     17.770040   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     7.570617     13.838880      8.182514     17.770267   :           25 [         1          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989708     13.838880      8.182514     17.952816   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419351     -2.752474      4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.419351      6.231284      4.091257      7.466133   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360812      1.739405      4.091257      8.599155   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.199513      1.739405      4.091257      9.327161   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.360812     -7.244353      4.091257     11.108581   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199513     -7.244353      4.091257     11.681226   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.419351    -11.736232      4.091257     12.435971   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.360812     10.723163      4.091257     13.634741   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.199513     10.723163      4.091257     14.105199   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.419351     15.215042      4.091257     15.761083   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.140975     -2.752474      4.091257     15.923681   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979676     -2.752474      4.091257     16.723174   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.140975      6.231284      4.091257     16.876504   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979676      6.231284      4.091257     17.632848   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593647      1.739405      4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186516     -2.752474      4.091257      7.156427   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593647     -7.244353      4.091257      8.714702   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186516      6.231284      4.091257      9.081147   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373810     -2.752474      4.091257     11.486097   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593647     10.723163      4.091257     11.766547   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373810      6.231284      4.091257     12.774318   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186516    -11.736232      4.091257     13.467645   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966678      1.739405      4.091257     13.707613   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966678     -7.244353      4.091257     15.406290   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373810    -11.736232      4.091257     16.189300   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186516     15.215042      4.091257     16.587219   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593647    -16.228111      4.091257     16.935671   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966678     10.723163      4.091257     17.316448   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933      1.376012      4.091257      5.146672   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229     -3.115867      4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229      5.867891      4.091257      8.714548   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933     -7.607746      4.091257      9.081443   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933     10.359770      4.091257     11.485628   :           23 [        11          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096     -3.115867      4.091257     11.766432   :          142 [        10         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096      5.867891      4.091257     12.773897   :           10 [        10          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392      1.376012      4.091257     13.467845   :           13 [         1          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229    -12.099625      4.091257     13.708104   :          132 [         0         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392     -7.607746      4.091257     15.406727   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229     14.851649      4.091257     16.188968   :           24 [         0          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096    -12.099625      4.091257     16.587381   :          130 [        10         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392     10.359770      4.091257     16.935592   :           25 [         1          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933    -16.591504      4.091257     17.316836   :          131 [        11         10          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  17 [O_16_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593128     -4.491729     -8.182514      9.687801   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593128      4.492029     -8.182514      9.687940   :         1596 [         0          1         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187034      0.000150     -8.182514      9.688078   :         1595 [        11          0         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373291      0.000150     -8.182514     13.212066   :         1597 [         1          1         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187034     -8.983608     -8.182514     13.212270   :         1727 [        11         11         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187034      8.983908     -8.182514     13.212474   :         1607 [        11          1         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373291     -8.983608     -8.182514     15.976981   :         1585 [         1          0         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593128    -13.475487     -8.182514     15.977065   :         1716 [         0         11         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373291      8.983908     -8.182514     15.977149   :         1609 [         1          2         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.593128     13.475787     -8.182514     15.977318   :         1608 [         0          2         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967197     -4.491729     -8.182514     15.977402   :         1726 [        10         11         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967197      4.492029     -8.182514     15.977486   :         1594 [        10          0         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593128     -4.491729     16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593128      4.492029     16.365028     17.167317   :           12 [         0          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187034      0.000150     16.365028     17.167396   :           11 [        11          0          0 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418832      0.000150     -8.182514      8.193226   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.361331     -4.491729     -8.182514     11.887740   :         1585 [         1          0         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361331      4.492029     -8.182514     11.887853   :         1597 [         1          1         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.418832     -8.983608     -8.182514     12.158708   :         1716 [         0         11         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.418832      8.983908     -8.182514     12.158929   :         1596 [         0          1         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198995     -4.491729     -8.182514     12.423876   :         1727 [        11         11         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.198995      4.492029     -8.182514     12.423984   :         1595 [        11          0         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.418832      0.000150     16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    15.141493      0.000150     -8.182514     17.210995   :         1598 [         2          1         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.361331    -13.475487     -8.182514     17.399180   :         1717 [         1         11         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.361331     13.475787     -8.182514     17.399412   :         1609 [         1          2         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -8.198995    -13.475487     -8.182514     17.769800   :         1715 [        11         10         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -8.198995     13.475787     -8.182514     17.770028   :         1607 [        11          1         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979157      0.000150     -8.182514     17.952354   :         1726 [        10         11         11 ] :       1.0000
center             center            number of pairs
  5 [O_4_2py]  19 [O_18_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.977229      0.362644     -8.182514      9.584251   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.802933     -4.129235     -8.182514      9.584391   :         1727 [        11         11         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802933      4.854523     -8.182514      9.918486   :         1595 [        11          0         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977229     -8.621114     -8.182514     12.886037   :         1716 [         0         11         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     4.977229      9.346402     -8.182514     13.382137   :         1596 [         0          1         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583096      0.362644     -8.182514     13.382338   :         1726 [        10         11         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757392     -4.129235     -8.182514     15.708443   :         1585 [         1          0         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.802933    -13.112993     -8.182514     15.708614   :         1715 [        11         10         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757392      4.854523     -8.182514     15.914490   :         1597 [         1          1         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583096     -8.621114     -8.182514     15.914743   :         1714 [        10         10         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.802933     13.838281     -8.182514     16.318946   :         1607 [        11          1         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583096      9.346402     -8.182514     16.319029   :         1594 [        10          0         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13     4.977229      0.362644     16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.802933     -4.129235     16.365028     17.109096   :          143 [        11         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802933      4.854523     16.365028     17.298468   :           11 [        11          0          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]   1 [Cr 3dxy]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842     -1.376312      9.763049     10.143671   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321      3.115567      9.763049     11.582062   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842      7.607446      9.763049     12.604486   :           12 [         0          1          0 ] :       1.0000
                 4     5.396321     -5.868191      9.763049     12.604486   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004      3.115567      9.763049     14.433671   :           11 [        11          0          0 ] :       1.0000
                 6    -2.383842    -10.360070      9.763049     14.433671   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383842     -1.376312    -14.784494     15.038557   :         1584 [         0          0         11 ] :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164004     -5.868191      9.763049     15.266295   :          143 [        11         11          0 ] :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396321      3.115567    -14.784494     16.043949   :         1597 [         1          1         11 ] :       1.0000
shell       8 of total       9 pairs       2
                10     5.396321     12.099325      9.763049     16.456946   :           25 [         1          2          0 ] :       1.0000
                11    13.176483     -1.376312      9.763049     16.456946   :           14 [         2          1          0 ] :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383842      7.607446    -14.784494     16.796940   :         1596 [         0          1         11 ] :       1.0000
                13     5.396321     -5.868191    -14.784494     16.796940   :         1585 [         1          0         11 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     0.000000     -2.752623    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2     0.000000     -2.752623     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       5 pairs       2
                 3     0.000000      6.231135    -12.273771     13.764901   :         1596 [         0          1         11 ] :       1.0000
                 4     0.000000      6.231135     12.273771     13.764901   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -7.780163      1.739256    -12.273771     14.635621   :         1595 [        11          0         11 ] :       1.0000
                 6    -7.780163      1.739256     12.273771     14.635621   :           11 [        11          0          0 ] :       1.0000
                 7     7.780163      1.739256    -12.273771     14.635621   :         1597 [         1          1         11 ] :       1.0000
                 8     7.780163      1.739256     12.273771     14.635621   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       5 pairs       4
                 9    -7.780163     -7.244502    -12.273771     16.237586   :         1727 [        11         11         11 ] :       1.0000
                10    -7.780163     -7.244502     12.273771     16.237586   :          143 [        11         11          0 ] :       1.0000
                11     7.780163     -7.244502    -12.273771     16.237586   :         1585 [         1          0         11 ] :       1.0000
                12     7.780163     -7.244502     12.273771     16.237586   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       5 pairs       2
                13     0.000000    -11.736381    -12.273771     16.981994   :         1716 [         0         11         11 ] :       1.0000
                14     0.000000    -11.736381     12.273771     16.981994   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]   3 [O_2_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479      1.739256    -12.273771     12.757174   :         1597 [         1          1         11 ] :       1.0000
                 2     3.012479      1.739256     12.273771     12.757174   :           13 [         1          1          0 ] :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684     -2.752623    -12.273771     13.451885   :         1584 [         0          0         11 ] :       1.0000
                 4    -4.767684     -2.752623     12.273771     13.451885   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684      6.231135    -12.273771     14.567200   :         1596 [         0          1         11 ] :       1.0000
                 6    -4.767684      6.231135     12.273771     14.567200   :           12 [         0          1          0 ] :       1.0000
                 7     3.012479     -7.244502    -12.273771     14.567200   :         1585 [         1          0         11 ] :       1.0000
                 8     3.012479     -7.244502     12.273771     14.567200   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479     10.723014    -12.273771     16.574182   :         1609 [         1          2         11 ] :       1.0000
                10     3.012479     10.723014     12.273771     16.574182   :           25 [         1          2          0 ] :       1.0000
                11    10.792642     -2.752623    -12.273771     16.574182   :         1598 [         2          1         11 ] :       1.0000
                12    10.792642     -2.752623     12.273771     16.574182   :           14 [         2          1          0 ] :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642      6.231135    -12.273771     17.491530   :         1610 [         2          2         11 ] :       1.0000
                14    10.792642      6.231135     12.273771     17.491530   :           26 [         2          2          0 ] :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846      1.739256    -12.273771     17.638563   :         1595 [        11          0         11 ] :       1.0000
                16   -12.547846      1.739256     12.273771     17.638563   :           11 [        11          0          0 ] :       1.0000
                17    -4.767684    -11.736381    -12.273771     17.638563   :         1716 [         0         11         11 ] :       1.0000
                18    -4.767684    -11.736381     12.273771     17.638563   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1    -2.383842      1.376312    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2    -2.383842      1.376312     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       5 pairs       2
                 3     5.396321     -3.115567    -12.273771     13.764901   :         1585 [         1          0         11 ] :       1.0000
                 4     5.396321     -3.115567     12.273771     13.764901   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -2.383842     -7.607446    -12.273771     14.635621   :         1716 [         0         11         11 ] :       1.0000
                 6    -2.383842     -7.607446     12.273771     14.635621   :          132 [         0         11          0 ] :       1.0000
                 7     5.396321      5.868191    -12.273771     14.635621   :         1597 [         1          1         11 ] :       1.0000
                 8     5.396321      5.868191     12.273771     14.635621   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       5 pairs       4
                 9   -10.164004     -3.115567    -12.273771     16.237586   :         1727 [        11         11         11 ] :       1.0000
                10   -10.164004     -3.115567     12.273771     16.237586   :          143 [        11         11          0 ] :       1.0000
                11    -2.383842     10.360070    -12.273771     16.237586   :         1596 [         0          1         11 ] :       1.0000
                12    -2.383842     10.360070     12.273771     16.237586   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       5 pairs       2
                13   -10.164004      5.868191    -12.273771     16.981994   :         1595 [        11          0         11 ] :       1.0000
                14   -10.164004      5.868191     12.273771     16.981994   :           11 [        11          0          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]   5 [O_4_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.767684     -0.000000      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2     3.012479     -4.491879      0.000000      5.408512   :            1 [         1          0          0 ] :       1.0000
                 3     3.012479      4.491879      0.000000      5.408512   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.767684     -8.983758      0.000000     10.170483   :          132 [         0         11          0 ] :       1.0000
                 5    -4.767684      8.983758      0.000000     10.170483   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    10.792642      0.000000      0.000000     10.792642   :           14 [         2          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.547846     -4.491879      0.000000     13.327619   :          143 [        11         11          0 ] :       1.0000
                 8   -12.547846      4.491879      0.000000     13.327619   :           11 [        11          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9     3.012479    -13.475637      0.000000     13.808252   :          133 [         1         11          0 ] :       1.0000
                10     3.012479     13.475637      0.000000     13.808252   :           25 [         1          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    10.792642     -8.983758      0.000000     14.042401   :            2 [         2          0          0 ] :       1.0000
                12    10.792642      8.983758      0.000000     14.042401   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]   6 [O_5_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]   7 [O_6_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383842     -4.128935      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383842      4.854823      0.000000      5.408512   :           12 [         0          1          0 ] :       1.0000
                 3     5.396321      0.362944      0.000000      5.408512   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164004      0.362944      0.000000     10.170483   :           11 [        11          0          0 ] :       1.0000
                 5     5.396321     -8.620814      0.000000     10.170483   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396321      9.346702      0.000000     10.792642   :           25 [         1          2          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164004     -8.620814      0.000000     13.327619   :          143 [        11         11          0 ] :       1.0000
                 8    -2.383842    -13.112693      0.000000     13.327619   :          132 [         0         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164004      9.346702      0.000000     13.808252   :           23 [        11          1          0 ] :       1.0000
                10    13.176483     -4.128935      0.000000     13.808252   :           14 [         2          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383842     13.838581      0.000000     14.042401   :           24 [         0          2          0 ] :       1.0000
                12    13.176483      4.854823      0.000000     14.042401   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593128      1.739106     -4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.187034     -2.752773     -4.091257      7.156918   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593128     -7.244652     -4.091257      8.714797   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.187034      6.230985     -4.091257      9.081238   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373291     -2.752773     -4.091257     11.485700   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593128     10.722864     -4.091257     11.766159   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373291      6.230985     -4.091257     12.773751   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.187034    -11.736531     -4.091257     13.468106   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.967197      1.739106     -4.091257     13.708066   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.967197     -7.244652     -4.091257     15.406868   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373291    -11.736531     -4.091257     16.189185   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.187034     15.214743     -4.091257     16.587107   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593128    -16.228410     -4.091257     16.935879   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.967197     10.722864     -4.091257     17.316651   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418832     -2.752773     -4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.418832      6.230985     -4.091257      7.465854   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361331      1.739106     -4.091257      8.599538   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     8.198995      1.739106     -4.091257      9.326649   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.361331     -7.244652     -4.091257     11.109120   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198995     -7.244652     -4.091257     11.681048   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.418832    -11.736531     -4.091257     12.436236   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.361331     10.722864     -4.091257     13.634786   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     8.198995     10.722864     -4.091257     14.104670   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.418832     15.214743     -4.091257     15.760781   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.141493     -2.752773     -4.091257     15.924226   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.979157     -2.752773     -4.091257     16.722728   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.141493      6.230985     -4.091257     16.876859   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979157      6.230985     -4.091257     17.632272   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933      1.376611     -4.091257      5.146832   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229     -3.115268     -4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229      5.868490     -4.091257      8.714951   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933     -7.607147     -4.091257      9.080942   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933     10.360369     -4.091257     11.486169   :           25 [         1          2          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096     -3.115268     -4.091257     11.766274   :           14 [         2          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096      5.868490     -4.091257     12.774172   :           26 [         2          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392      1.376611     -4.091257     13.467906   :           11 [        11          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229    -12.099026     -4.091257     13.707575   :          132 [         0         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392     -7.607147     -4.091257     15.406431   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229     14.852248     -4.091257     16.189517   :           24 [         0          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096    -12.099026     -4.091257     16.586945   :            2 [         2          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392     10.360369     -4.091257     16.935958   :           23 [        11          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933    -16.590905     -4.091257     17.316262   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419351     -0.000150      8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.360812      4.491729      8.182514     11.887419   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360812     -4.492029      8.182514     11.887532   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     0.419351      8.983608      8.182514     12.158726   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     0.419351     -8.983908      8.182514     12.158947   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199513      4.491729      8.182514     12.424218   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     8.199513     -4.492029      8.182514     12.424326   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.419351     -0.000150    -16.365028     16.370400   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.140975     -0.000150      8.182514     17.210539   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.360812     13.475487      8.182514     17.398961   :           23 [        11          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.360812    -13.475787      8.182514     17.399193   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     8.199513     13.475487      8.182514     17.770040   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     8.199513    -13.475787      8.182514     17.770267   :          133 [         1         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979676     -0.000150      8.182514     17.952816   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  12 [O_11_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186516     -0.000150      8.182514      9.687801   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593647      4.491729      8.182514      9.687940   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593647     -4.492029      8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186516      8.983608      8.182514     13.212066   :           25 [         1          2          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186516     -8.983908      8.182514     13.212270   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.373810     -0.000150      8.182514     13.212474   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966678      4.491729      8.182514     15.976981   :           26 [         2          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966678     -4.492029      8.182514     15.977065   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593647     13.475487      8.182514     15.977149   :           24 [         0          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.373810      8.983608      8.182514     15.977318   :           23 [        11          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593647    -13.475787      8.182514     15.977402   :          132 [         0         11          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.373810     -8.983908      8.182514     15.977486   :          143 [        11         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     5.186516     -0.000150    -16.365028     17.167239   :         1597 [         1          1         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593647      4.491729    -16.365028     17.167317   :         1596 [         0          1         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593647     -4.492029    -16.365028     17.167396   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  13 [O_12_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802933     -4.128636      8.182514      9.584133   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977229      0.363243      8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802933      4.855122      8.182514      9.918779   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977229     -8.620515      8.182514     12.885636   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.583096      0.363243      8.182514     13.382354   :           14 [         2          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977229      9.347001      8.182514     13.382555   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802933    -13.112394      8.182514     15.708114   :          133 [         1         11          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757392     -4.128636      8.182514     15.708285   :          143 [        11         11          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.583096     -8.620515      8.182514     15.914419   :            2 [         2          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757392      4.855122      8.182514     15.914673   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.583096      9.347001      8.182514     16.319372   :           26 [         2          2          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.802933     13.838880      8.182514     16.319454   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.802933     -4.128636    -16.365028     17.108951   :         1585 [         1          0         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977229      0.363243    -16.365028     17.109030   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.802933      4.855122    -16.365028     17.298636   :         1597 [         1          1         11 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593128      1.739405      4.091257      5.146672   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.187034     -2.752474      4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593128     -7.244353      4.091257      8.714548   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.187034      6.231284      4.091257      9.081443   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373291     -2.752474      4.091257     11.485628   :           14 [         2          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593128     10.723163      4.091257     11.766432   :           25 [         1          2          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373291      6.231284      4.091257     12.773897   :           26 [         2          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.187034    -11.736232      4.091257     13.467845   :          132 [         0         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.967197      1.739405      4.091257     13.708104   :           11 [        11          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.967197     -7.244353      4.091257     15.406727   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373291    -11.736232      4.091257     16.188968   :            2 [         2          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.187034     15.215042      4.091257     16.587381   :           24 [         0          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593128    -16.228111      4.091257     16.935592   :          133 [         1         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.967197     10.723163      4.091257     17.316836   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174037      1.739405      4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.606126     -2.752474      4.091257      7.466133   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174037     -7.244353      4.091257      8.599155   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.606126      6.231284      4.091257      9.327161   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954199     -2.752474      4.091257     11.108581   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174037     10.723163      4.091257     11.681226   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954199      6.231284      4.091257     12.435971   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.606126    -11.736232      4.091257     13.634741   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    13.386289      1.739405      4.091257     14.105199   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    13.386289     -7.244353      4.091257     15.761083   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954199    -11.736232      4.091257     15.923681   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.606126     15.215042      4.091257     16.723174   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174037    -16.228111      4.091257     16.876504   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    13.386289     10.723163      4.091257     17.632848   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -3.115867      4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      5.867891      4.091257      7.156427   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      1.376012      4.091257      8.714702   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      1.376012      4.091257      9.081147   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -7.607746      4.091257     11.486097   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -7.607746      4.091257     11.766547   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546    -12.099625      4.091257     12.774318   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617     10.359770      4.091257     13.467645   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708     10.359770      4.091257     13.707613   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546     14.851649      4.091257     15.406290   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -3.115867      4.091257     16.189300   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -3.115867      4.091257     16.587219   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780      5.867891      4.091257     16.935671   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871      5.867891      4.091257     17.316448   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  17 [O_16_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174555     -4.491729     -8.182514      9.584251   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174555      4.492029     -8.182514      9.584391   :         1596 [         0          1         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.605607      0.000150     -8.182514      9.918486   :         1597 [         1          1         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954718      0.000150     -8.182514     12.886037   :         1595 [        11          0         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.605607     -8.983608     -8.182514     13.382137   :         1585 [         1          0         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.605607      8.983908     -8.182514     13.382338   :         1609 [         1          2         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954718     -8.983608     -8.182514     15.708443   :         1727 [        11         11         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954718      8.983908     -8.182514     15.708614   :         1607 [        11          1         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174555    -13.475487     -8.182514     15.914490   :         1716 [         0         11         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174555     13.475787     -8.182514     15.914743   :         1608 [         0          2         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11    13.385770     -4.491729     -8.182514     16.318946   :         1598 [         2          1         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12    13.385770      4.492029     -8.182514     16.319029   :         1610 [         2          2         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174555     -4.491729     16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174555      4.492029     16.365028     17.109096   :           12 [         0          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.605607      0.000150     16.365028     17.298468   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  18 [O_17_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186516      0.000150     -8.182514      9.687801   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593647     -4.491729     -8.182514      9.687940   :         1585 [         1          0         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593647      4.492029     -8.182514      9.688078   :         1597 [         1          1         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186516     -8.983608     -8.182514     13.212066   :         1716 [         0         11         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186516      8.983908     -8.182514     13.212270   :         1596 [         0          1         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.373810      0.000150     -8.182514     13.212474   :         1598 [         2          1         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966678     -4.491729     -8.182514     15.976981   :         1727 [        11         11         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966678      4.492029     -8.182514     15.977065   :         1595 [        11          0         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593647    -13.475487     -8.182514     15.977149   :         1717 [         1         11         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.373810     -8.983608     -8.182514     15.977318   :         1586 [         2          0         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.593647     13.475787     -8.182514     15.977402   :         1609 [         1          2         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.373810      8.983908     -8.182514     15.977486   :         1610 [         2          2         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186516      0.000150     16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593647     -4.491729     16.365028     17.167317   :            1 [         1          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593647      4.492029     16.365028     17.167396   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
  6 [O_5_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      0.362644     -8.182514      8.193226   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570617     -4.129235     -8.182514     11.887740   :         1727 [        11         11         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209546     -8.621114     -8.182514     11.887853   :         1716 [         0         11         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570617      4.854523     -8.182514     12.158708   :         1595 [        11          0         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989708     -4.129235     -8.182514     12.158929   :         1585 [         1          0         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209546      9.346402     -8.182514     12.423876   :         1596 [         0          1         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989708      4.854523     -8.182514     12.423984   :         1597 [         1          1         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209546      0.362644     16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570617    -13.112993     -8.182514     17.210995   :         1715 [        11         10         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350780      0.362644     -8.182514     17.399180   :         1726 [        10         11         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.989708    -13.112993     -8.182514     17.399412   :         1717 [         1         11         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570617     13.838281     -8.182514     17.769800   :         1607 [        11          1         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.769871      0.362644     -8.182514     17.770028   :         1598 [         2          1         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989708     13.838281     -8.182514     17.952354   :         1609 [         1          2         11 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]   1 [Cr 3dxy]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752623      9.763049     10.143671   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231135      9.763049     11.582062   :          132 [         0         11          0 ] :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739256      9.763049     12.604486   :          143 [        11         11          0 ] :       1.0000
                 4     7.780163     -1.739256      9.763049     12.604486   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244502      9.763049     14.433671   :           11 [        11          0          0 ] :       1.0000
                 6     7.780163      7.244502      9.763049     14.433671   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000      2.752623    -14.784494     15.038557   :         1584 [         0          0         11 ] :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000     11.736381      9.763049     15.266295   :           12 [         0          1          0 ] :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000     -6.231135    -14.784494     16.043949   :         1716 [         0         11         11 ] :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163    -10.723014      9.763049     16.456946   :          131 [        11         10          0 ] :       1.0000
                11     7.780163    -10.723014      9.763049     16.456946   :          133 [         1         11          0 ] :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163     -1.739256    -14.784494     16.796940   :         1727 [        11         11         11 ] :       1.0000
                13     7.780163     -1.739256    -14.784494     16.796940   :         1585 [         1          0         11 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     2.383842      1.376312    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2     2.383842      1.376312     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       5 pairs       2
                 3    -5.396321     -3.115567    -12.273771     13.764901   :         1727 [        11         11         11 ] :       1.0000
                 4    -5.396321     -3.115567     12.273771     13.764901   :          143 [        11         11          0 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -5.396321      5.868191    -12.273771     14.635621   :         1595 [        11          0         11 ] :       1.0000
                 6    -5.396321      5.868191     12.273771     14.635621   :           11 [        11          0          0 ] :       1.0000
                 7     2.383842     -7.607446    -12.273771     14.635621   :         1716 [         0         11         11 ] :       1.0000
                 8     2.383842     -7.607446     12.273771     14.635621   :          132 [         0         11          0 ] :       1.0000
shell       4 of total       5 pairs       4
                 9     2.383842     10.360070    -12.273771     16.237586   :         1596 [         0          1         11 ] :       1.0000
                10     2.383842     10.360070     12.273771     16.237586   :           12 [         0          1          0 ] :       1.0000
                11    10.164004     -3.115567    -12.273771     16.237586   :         1585 [         1          0         11 ] :       1.0000
                12    10.164004     -3.115567     12.273771     16.237586   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       5 pairs       2
                13    10.164004      5.868191    -12.273771     16.981994   :         1597 [         1          1         11 ] :       1.0000
                14    10.164004      5.868191     12.273771     16.981994   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       5
shell       1 of total       5 pairs       2
                 1    -2.383842      1.376312    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2    -2.383842      1.376312     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       5 pairs       2
                 3     5.396321     -3.115567    -12.273771     13.764901   :         1585 [         1          0         11 ] :       1.0000
                 4     5.396321     -3.115567     12.273771     13.764901   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       5 pairs       4
                 5    -2.383842     -7.607446    -12.273771     14.635621   :         1716 [         0         11         11 ] :       1.0000
                 6    -2.383842     -7.607446     12.273771     14.635621   :          132 [         0         11          0 ] :       1.0000
                 7     5.396321      5.868191    -12.273771     14.635621   :         1597 [         1          1         11 ] :       1.0000
                 8     5.396321      5.868191     12.273771     14.635621   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       5 pairs       4
                 9   -10.164004     -3.115567    -12.273771     16.237586   :         1727 [        11         11         11 ] :       1.0000
                10   -10.164004     -3.115567     12.273771     16.237586   :          143 [        11         11          0 ] :       1.0000
                11    -2.383842     10.360070    -12.273771     16.237586   :         1596 [         0          1         11 ] :       1.0000
                12    -2.383842     10.360070     12.273771     16.237586   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       5 pairs       2
                13   -10.164004      5.868191    -12.273771     16.981994   :         1595 [        11          0         11 ] :       1.0000
                14   -10.164004      5.868191     12.273771     16.981994   :           11 [        11          0          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]   4 [O_3_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000     -3.478511    -12.273771     12.757174   :         1716 [         0         11         11 ] :       1.0000
                 2     0.000000     -3.478511     12.273771     12.757174   :          132 [         0         11          0 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000      5.505247    -12.273771     13.451885   :         1584 [         0          0         11 ] :       1.0000
                 4     0.000000      5.505247     12.273771     13.451885   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163      1.013368    -12.273771     14.567200   :         1727 [        11         11         11 ] :       1.0000
                 6    -7.780163      1.013368     12.273771     14.567200   :          143 [        11         11          0 ] :       1.0000
                 7     7.780163      1.013368    -12.273771     14.567200   :         1585 [         1          0         11 ] :       1.0000
                 8     7.780163      1.013368     12.273771     14.567200   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163     -7.970390    -12.273771     16.574182   :         1715 [        11         10         11 ] :       1.0000
                10    -7.780163     -7.970390     12.273771     16.574182   :          131 [        11         10          0 ] :       1.0000
                11     7.780163     -7.970390    -12.273771     16.574182   :         1717 [         1         11         11 ] :       1.0000
                12     7.780163     -7.970390     12.273771     16.574182   :          133 [         1         11          0 ] :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000    -12.462269    -12.273771     17.491530   :         1704 [         0         10         11 ] :       1.0000
                14     0.000000    -12.462269     12.273771     17.491530   :          120 [         0         10          0 ] :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163      9.997126    -12.273771     17.638563   :         1595 [        11          0         11 ] :       1.0000
                16    -7.780163      9.997126     12.273771     17.638563   :           11 [        11          0          0 ] :       1.0000
                17     7.780163      9.997126    -12.273771     17.638563   :         1597 [         1          1         11 ] :       1.0000
                18     7.780163      9.997126     12.273771     17.638563   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]   5 [O_4_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383842      4.128935      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383842     -4.854823      0.000000      5.408512   :          132 [         0         11          0 ] :       1.0000
                 3     5.396321     -0.362944      0.000000      5.408512   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164004     -0.362944      0.000000     10.170483   :          143 [        11         11          0 ] :       1.0000
                 5     5.396321      8.620814      0.000000     10.170483   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396321     -9.346702      0.000000     10.792642   :          133 [         1         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164004      8.620814      0.000000     13.327619   :           11 [        11          0          0 ] :       1.0000
                 8    -2.383842     13.112693      0.000000     13.327619   :           12 [         0          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164004     -9.346702      0.000000     13.808252   :          131 [        11         10          0 ] :       1.0000
                10    13.176483      4.128935      0.000000     13.808252   :           14 [         2          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383842    -13.838581      0.000000     14.042401   :          120 [         0         10          0 ] :       1.0000
                12    13.176483     -4.854823      0.000000     14.042401   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]   6 [O_5_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383842      4.128935      0.000000      4.767684   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396321     -0.362944      0.000000      5.408512   :          143 [        11         11          0 ] :       1.0000
                 3     2.383842     -4.854823      0.000000      5.408512   :          132 [         0         11          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396321      8.620814      0.000000     10.170483   :           11 [        11          0          0 ] :       1.0000
                 5    10.164004     -0.362944      0.000000     10.170483   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396321     -9.346702      0.000000     10.792642   :          131 [        11         10          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383842     13.112693      0.000000     13.327619   :           12 [         0          1          0 ] :       1.0000
                 8    10.164004      8.620814      0.000000     13.327619   :           13 [         1          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176483      4.128935      0.000000     13.808252   :          142 [        10         11          0 ] :       1.0000
                10    10.164004     -9.346702      0.000000     13.808252   :          133 [         1         11          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176483     -4.854823      0.000000     14.042401   :          130 [        10         10          0 ] :       1.0000
                12     2.383842    -13.838581      0.000000     14.042401   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]   7 [O_6_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -3.115717     -4.091257      5.146832   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      5.868041     -4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      1.376162     -4.091257      8.714951   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      1.376162     -4.091257      9.080942   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -7.607596     -4.091257     11.486169   :          133 [         1         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -7.607596     -4.091257     11.766274   :          131 [        11         10          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286    -12.099475     -4.091257     12.774172   :          120 [         0         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876     10.359920     -4.091257     13.467906   :           13 [         1          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449     10.359920     -4.091257     13.707575   :           11 [        11          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286     14.851799     -4.091257     15.406431   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -3.115717     -4.091257     16.189517   :            2 [         2          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -3.115717     -4.091257     16.586945   :          130 [        10         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039      5.868041     -4.091257     16.935958   :           14 [         2          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612      5.868041     -4.091257     17.316262   :          142 [        10         11          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674      1.376162     -4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489     -3.115717     -4.091257      7.156918   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489      5.868041     -4.091257      8.714797   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674     -7.607596     -4.091257      9.081238   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674     10.359920     -4.091257     11.485700   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837     -3.115717     -4.091257     11.766159   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837      5.868041     -4.091257     12.773751   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651      1.376162     -4.091257     13.468106   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489    -12.099475     -4.091257     13.708066   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651     -7.607596     -4.091257     15.406868   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489     14.851799     -4.091257     16.189185   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837    -12.099475     -4.091257     16.587107   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651     10.359920     -4.091257     16.935879   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674    -16.591354     -4.091257     17.316651   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.013667     -4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -3.478212     -4.091257      7.465854   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775      5.505546     -4.091257      8.599538   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388     -7.970091     -4.091257      9.326649   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388      9.997425     -4.091257     11.109120   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550     -3.478212     -4.091257     11.681048   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      5.505546     -4.091257     12.436236   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938      1.013667     -4.091257     13.634786   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775    -12.461970     -4.091257     14.104670   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.970091     -4.091257     15.760781   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775     14.489304     -4.091257     15.924226   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550    -12.461970     -4.091257     16.722728   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938      9.997425     -4.091257     16.876859   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388    -16.953849     -4.091257     17.632272   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  11 [O_10_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.976970     -0.363094      8.182514      9.584133   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.803193      4.128785      8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.803193     -4.854973      8.182514      9.918779   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.976970      8.620664      8.182514     12.885636   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.976970     -9.346852      8.182514     13.382354   :          131 [        11         10          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583355     -0.363094      8.182514     13.382555   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757133      4.128785      8.182514     15.708114   :          142 [        10         11          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.803193     13.112543      8.182514     15.708285   :           12 [         0          1          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757133     -4.854973      8.182514     15.914419   :          130 [        10         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.583355      8.620664      8.182514     15.914673   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.803193    -13.838731      8.182514     16.319372   :          120 [         0         10          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.583355     -9.346852      8.182514     16.319454   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970     -0.363094    -16.365028     17.108951   :         1727 [        11         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193      4.128785    -16.365028     17.109030   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.803193     -4.854973    -16.365028     17.298636   :         1716 [         0         11         11 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -0.363094      8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570358      4.128785      8.182514     11.887419   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209805      8.620664      8.182514     11.887532   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570358     -4.854973      8.182514     12.158726   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989968      4.128785      8.182514     12.158947   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209805     -9.346852      8.182514     12.424218   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989968     -4.854973      8.182514     12.424326   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209805     -0.363094    -16.365028     16.370400   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570358     13.112543      8.182514     17.210539   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    15.350520     -0.363094      8.182514     17.398961   :           14 [         2          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989968     13.112543      8.182514     17.399193   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     7.570358    -13.838731      8.182514     17.770040   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.770130     -0.363094      8.182514     17.770267   :          142 [        10         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989968    -13.838731      8.182514     17.952816   :          131 [        11         10          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  13 [O_12_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -4.491580      8.182514      9.687801   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      0.000299      8.182514      9.687940   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      4.492178      8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -8.983459      8.182514     13.212066   :          133 [         1         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550      0.000299      8.182514     13.212270   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      8.984057      8.182514     13.212474   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388    -13.475338      8.182514     15.976981   :          120 [         0         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550     -8.983459      8.182514     15.977065   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938     -4.491580      8.182514     15.977149   :            2 [         2          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938      4.492178      8.182514     15.977318   :           14 [         2          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      8.984057      8.182514     15.977402   :           11 [        11          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388     13.475936      8.182514     15.977486   :           12 [         0          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388     -4.491580    -16.365028     17.167239   :         1716 [         0         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775      0.000299    -16.365028     17.167317   :         1585 [         1          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388      4.492178    -16.365028     17.167396   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193      1.376461      4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970     -3.115418      4.091257      7.156427   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970      5.868340      4.091257      8.714702   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193     -7.607297      4.091257      9.081147   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193     10.360219      4.091257     11.486097   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355     -3.115418      4.091257     11.766547   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355      5.868340      4.091257     12.774318   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133      1.376461      4.091257     13.467645   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970    -12.099176      4.091257     13.707613   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133     -7.607297      4.091257     15.406290   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970     14.852098      4.091257     16.189300   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355    -12.099176      4.091257     16.587219   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133     10.360219      4.091257     16.935671   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193    -16.591055      4.091257     17.316448   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -3.115418      4.091257      5.146672   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805      5.868340      4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358      1.376461      4.091257      8.714548   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968      1.376461      4.091257      9.081443   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358     -7.607297      4.091257     11.485628   :          131 [        11         10          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968     -7.607297      4.091257     11.766432   :          133 [         1         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805    -12.099176      4.091257     12.773897   :          120 [         0         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358     10.360219      4.091257     13.467845   :           11 [        11          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968     10.360219      4.091257     13.708104   :           13 [         1          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805     14.852098      4.091257     15.406727   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520     -3.115418      4.091257     16.188968   :          130 [        10         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130     -3.115418      4.091257     16.587381   :            2 [         2          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520      5.868340      4.091257     16.935592   :          142 [        10         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130      5.868340      4.091257     17.316836   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.013068      4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -3.478811      4.091257      7.466133   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775      5.504947      4.091257      8.599155   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388     -7.970690      4.091257      9.327161   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388      9.996826      4.091257     11.108581   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550     -3.478811      4.091257     11.681226   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      5.504947      4.091257     12.435971   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938      1.013068      4.091257     13.634741   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775    -12.462569      4.091257     14.105199   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.970690      4.091257     15.761083   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775     14.488705      4.091257     15.923681   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550    -12.462569      4.091257     16.723174   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938      9.996826      4.091257     16.876504   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388    -16.954448      4.091257     17.632848   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -0.362794     -8.182514      8.193226   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      8.620964     -8.182514     11.887740   :         1596 [         0          1         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      4.129085     -8.182514     11.887853   :         1595 [        11          0         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      4.129085     -8.182514     12.158708   :         1597 [         1          1         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -4.854673     -8.182514     12.158929   :         1727 [        11         11         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -4.854673     -8.182514     12.423876   :         1585 [         1          0         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     -9.346552     -8.182514     12.423984   :         1716 [         0         11         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209286     -0.362794     16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570876     13.112843     -8.182514     17.210995   :         1607 [        11          1         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.989449     13.112843     -8.182514     17.399180   :         1609 [         1          2         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -0.362794     -8.182514     17.399412   :         1726 [        10         11         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -0.362794     -8.182514     17.769800   :         1598 [         2          1         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570876    -13.838431     -8.182514     17.770028   :         1715 [        11         10         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989449    -13.838431     -8.182514     17.952354   :         1717 [         1         11         11 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  18 [O_17_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674      4.129085     -8.182514      9.584251   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489     -0.362794     -8.182514      9.584391   :         1585 [         1          0         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802674     -4.854673     -8.182514      9.918486   :         1716 [         0         11         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977489      8.620964     -8.182514     12.886037   :         1597 [         1          1         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.582837     -0.362794     -8.182514     13.382137   :         1727 [        11         11         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489     -9.346552     -8.182514     13.382338   :         1717 [         1         11         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674     13.112843     -8.182514     15.708443   :         1596 [         0          1         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757651      4.129085     -8.182514     15.708614   :         1598 [         2          1         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.582837      8.620964     -8.182514     15.914490   :         1595 [        11          0         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.757651     -4.854673     -8.182514     15.914743   :         1586 [         2          0         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837     -9.346552     -8.182514     16.318946   :         1715 [        11         10         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802674    -13.838431     -8.182514     16.319029   :         1704 [         0         10         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802674      4.129085     16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     4.977489     -0.362794     16.365028     17.109096   :            1 [         1          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802674     -4.854673     16.365028     17.298468   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
  7 [O_6_2py]  19 [O_18_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      4.491580     -8.182514      9.687801   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -0.000299     -8.182514      9.687940   :         1727 [        11         11         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -4.492178     -8.182514      9.688078   :         1716 [         0         11         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      8.983459     -8.182514     13.212066   :         1595 [        11          0         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550     -0.000299     -8.182514     13.212270   :         1585 [         1          0         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -8.984057     -8.182514     13.212474   :         1715 [        11         10         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388     13.475338     -8.182514     15.976981   :         1596 [         0          1         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550      8.983459     -8.182514     15.977065   :         1597 [         1          1         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938      4.491580     -8.182514     15.977149   :         1726 [        10         11         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938     -4.492178     -8.182514     15.977318   :         1714 [        10         10         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -8.984057     -8.182514     15.977402   :         1717 [         1         11         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388    -13.475936     -8.182514     15.977486   :         1704 [         0         10         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388      4.491580     16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775     -0.000299     16.365028     17.167317   :          143 [        11         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     -4.492178     16.365028     17.167396   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]   1 [Cr 3dxy]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     0.209286     -3.115418    -10.693237     11.139791   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     0.209286      5.868340    -10.693237     12.199448   :         1596 [         0          1         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -7.570876      1.376461    -10.693237     13.174146   :         1595 [        11          0         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     7.989449      1.376461    -10.693237     13.419063   :         1597 [         1          1         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     0.209286     -3.115418     13.854306     14.201810   :            0 [         0          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     0.209286      5.868340     13.854306     15.047359   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -7.570876     -7.607297    -10.693237     15.150394   :         1727 [        11         11         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     7.989449     -7.607297    -10.693237     15.363840   :         1585 [         1          0         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -7.570876      1.376461     13.854306     15.847858   :           11 [        11          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     7.989449      1.376461     13.854306     16.052032   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11     0.209286    -12.099176    -10.693237     16.148658   :         1716 [         0         11         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -7.570876     10.360219    -10.693237     16.703222   :         1607 [        11          1         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13     7.989449     10.360219    -10.693237     16.897064   :         1609 [         1          2         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -7.570876     -7.607297     13.854306     17.525151   :          143 [        11         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     7.989449     -7.607297     13.854306     17.709998   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]   2 [O_1_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593128     -4.491729     -8.182514      9.687801   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593128      4.492029     -8.182514      9.687940   :         1596 [         0          1         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187034      0.000150     -8.182514      9.688078   :         1595 [        11          0         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373291      0.000150     -8.182514     13.212066   :         1597 [         1          1         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187034     -8.983608     -8.182514     13.212270   :         1727 [        11         11         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187034      8.983908     -8.182514     13.212474   :         1607 [        11          1         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373291     -8.983608     -8.182514     15.976981   :         1585 [         1          0         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593128    -13.475487     -8.182514     15.977065   :         1716 [         0         11         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373291      8.983908     -8.182514     15.977149   :         1609 [         1          2         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.593128     13.475787     -8.182514     15.977318   :         1608 [         0          2         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967197     -4.491729     -8.182514     15.977402   :         1726 [        10         11         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967197      4.492029     -8.182514     15.977486   :         1594 [        10          0         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593128     -4.491729     16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593128      4.492029     16.365028     17.167317   :           12 [         0          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187034      0.000150     16.365028     17.167396   :           11 [        11          0          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]   3 [O_2_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174555     -4.491729     -8.182514      9.584251   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174555      4.492029     -8.182514      9.584391   :         1596 [         0          1         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.605607      0.000150     -8.182514      9.918486   :         1597 [         1          1         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954718      0.000150     -8.182514     12.886037   :         1595 [        11          0         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.605607     -8.983608     -8.182514     13.382137   :         1585 [         1          0         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.605607      8.983908     -8.182514     13.382338   :         1609 [         1          2         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954718     -8.983608     -8.182514     15.708443   :         1727 [        11         11         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954718      8.983908     -8.182514     15.708614   :         1607 [        11          1         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174555    -13.475487     -8.182514     15.914490   :         1716 [         0         11         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174555     13.475787     -8.182514     15.914743   :         1608 [         0          2         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11    13.385770     -4.491729     -8.182514     16.318946   :         1598 [         2          1         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12    13.385770      4.492029     -8.182514     16.319029   :         1610 [         2          2         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174555     -4.491729     16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174555      4.492029     16.365028     17.109096   :           12 [         0          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.605607      0.000150     16.365028     17.298468   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -0.362794     -8.182514      8.193226   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      8.620964     -8.182514     11.887740   :         1596 [         0          1         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      4.129085     -8.182514     11.887853   :         1595 [        11          0         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      4.129085     -8.182514     12.158708   :         1597 [         1          1         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -4.854673     -8.182514     12.158929   :         1727 [        11         11         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -4.854673     -8.182514     12.423876   :         1585 [         1          0         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     -9.346552     -8.182514     12.423984   :         1716 [         0         11         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209286     -0.362794     16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570876     13.112843     -8.182514     17.210995   :         1607 [        11          1         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.989449     13.112843     -8.182514     17.399180   :         1609 [         1          2         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -0.362794     -8.182514     17.399412   :         1726 [        10         11         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -0.362794     -8.182514     17.769800   :         1598 [         2          1         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570876    -13.838431     -8.182514     17.770028   :         1715 [        11         10         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989449    -13.838431     -8.182514     17.952354   :         1717 [         1         11         11 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174555     -1.739106      4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.605607      2.752773      4.091257      7.465854   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174555      7.244652      4.091257      8.599538   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.605607     -6.230985      4.091257      9.326649   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954718      2.752773      4.091257     11.109120   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174555    -10.722864      4.091257     11.681048   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954718     -6.230985      4.091257     12.436236   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.605607     11.736531      4.091257     13.634786   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    13.385770     -1.739106      4.091257     14.104670   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    13.385770      7.244652      4.091257     15.760781   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954718     11.736531      4.091257     15.924226   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.605607    -15.214743      4.091257     16.722728   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174555     16.228410      4.091257     16.876859   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    13.385770    -10.722864      4.091257     17.632272   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593128     -1.739106      4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.187034      2.752773      4.091257      7.156918   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593128      7.244652      4.091257      8.714797   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.187034     -6.230985      4.091257      9.081238   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373291      2.752773      4.091257     11.485700   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593128    -10.722864      4.091257     11.766159   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373291     -6.230985      4.091257     12.773751   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.187034     11.736531      4.091257     13.468106   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.967197     -1.739106      4.091257     13.708066   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.967197      7.244652      4.091257     15.406868   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373291     11.736531      4.091257     16.189185   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.187034    -15.214743      4.091257     16.587107   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593128     16.228410      4.091257     16.935879   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.967197    -10.722864      4.091257     17.316651   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      3.115717      4.091257      5.146832   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -5.868041      4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -1.376162      4.091257      8.714951   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -1.376162      4.091257      9.080942   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      7.607596      4.091257     11.486169   :           23 [        11          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      7.607596      4.091257     11.766274   :           25 [         1          2          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     12.099475      4.091257     12.774172   :           24 [         0          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876    -10.359920      4.091257     13.467906   :          143 [        11         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449    -10.359920      4.091257     13.707575   :            1 [         1          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286    -14.851799      4.091257     15.406431   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      3.115717      4.091257     16.189517   :           10 [        10          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      3.115717      4.091257     16.586945   :           26 [         2          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039     -5.868041      4.091257     16.935958   :          142 [        10         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612     -5.868041      4.091257     17.316262   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]   8 [O_7_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]   9 [O_8_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.768202     -0.000000      0.000000      4.768202   :           11 [        11          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2     3.011960     -4.491879      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
                 3     3.011960      4.491879      0.000000      5.408224   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.768202     -8.983758      0.000000     10.170726   :          143 [        11         11          0 ] :       1.0000
                 5    -4.768202      8.983758      0.000000     10.170726   :           23 [        11          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    10.792123      0.000000      0.000000     10.792123   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.548365     -4.491879      0.000000     13.328107   :          142 [        10         11          0 ] :       1.0000
                 8   -12.548365      4.491879      0.000000     13.328107   :           10 [        10          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9     3.011960    -13.475637      0.000000     13.808139   :          132 [         0         11          0 ] :       1.0000
                10     3.011960     13.475637      0.000000     13.808139   :           24 [         0          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    10.792123     -8.983758      0.000000     14.042002   :            1 [         1          0          0 ] :       1.0000
                12    10.792123      8.983758      0.000000     14.042002   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  10 [O_9_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.384101      4.129384      0.000000      4.768202   :           12 [         0          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.384101     -4.854374      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
                 3     5.396061     -0.362495      0.000000      5.408224   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164264     -0.362495      0.000000     10.170726   :           11 [        11          0          0 ] :       1.0000
                 5     5.396061      8.621263      0.000000     10.170726   :           25 [         1          2          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396061     -9.346253      0.000000     10.792123   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164264      8.621263      0.000000     13.328107   :           23 [        11          1          0 ] :       1.0000
                 8    -2.384101     13.113142      0.000000     13.328107   :           24 [         0          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164264     -9.346253      0.000000     13.808139   :          143 [        11         11          0 ] :       1.0000
                10    13.176224      4.129384      0.000000     13.808139   :           26 [         2          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.384101    -13.838132      0.000000     14.042002   :          132 [         0         11          0 ] :       1.0000
                12    13.176224     -4.854374      0.000000     14.042002   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  11 [O_10_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479     -1.739256    -12.273771     12.757174   :         1584 [         0          0         11 ] :       1.0000
                 2     3.012479     -1.739256     12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684      2.752623    -12.273771     13.451885   :         1595 [        11          0         11 ] :       1.0000
                 4    -4.767684      2.752623     12.273771     13.451885   :           11 [        11          0          0 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684     -6.231135    -12.273771     14.567200   :         1727 [        11         11         11 ] :       1.0000
                 6    -4.767684     -6.231135     12.273771     14.567200   :          143 [        11         11          0 ] :       1.0000
                 7     3.012479      7.244502    -12.273771     14.567200   :         1596 [         0          1         11 ] :       1.0000
                 8     3.012479      7.244502     12.273771     14.567200   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479    -10.723014    -12.273771     16.574182   :         1716 [         0         11         11 ] :       1.0000
                10     3.012479    -10.723014     12.273771     16.574182   :          132 [         0         11          0 ] :       1.0000
                11    10.792642      2.752623    -12.273771     16.574182   :         1597 [         1          1         11 ] :       1.0000
                12    10.792642      2.752623     12.273771     16.574182   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642     -6.231135    -12.273771     17.491530   :         1585 [         1          0         11 ] :       1.0000
                14    10.792642     -6.231135     12.273771     17.491530   :            1 [         1          0          0 ] :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846     -1.739256    -12.273771     17.638563   :         1726 [        10         11         11 ] :       1.0000
                16   -12.547846     -1.739256     12.273771     17.638563   :          142 [        10         11          0 ] :       1.0000
                17    -4.767684     11.736381    -12.273771     17.638563   :         1607 [        11          1         11 ] :       1.0000
                18    -4.767684     11.736381     12.273771     17.638563   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -0.000519      2.752623    -12.273771     12.578648   :         1596 [         0          1         11 ] :       1.0000
                 2    -0.000519      2.752623     12.273771     12.578648   :           12 [         0          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -0.000519     -6.231135    -12.273771     13.764901   :         1584 [         0          0         11 ] :       1.0000
                 4    -0.000519     -6.231135     12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     7.779644     -1.739256    -12.273771     14.635345   :         1597 [         1          1         11 ] :       1.0000
                 6     7.779644     -1.739256     12.273771     14.635345   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -7.780681     -1.739256    -12.273771     14.635897   :         1595 [        11          0         11 ] :       1.0000
                 8    -7.780681     -1.739256     12.273771     14.635897   :           11 [        11          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9     7.779644      7.244502    -12.273771     16.237338   :         1609 [         1          2         11 ] :       1.0000
                10     7.779644      7.244502     12.273771     16.237338   :           25 [         1          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11    -7.780681      7.244502    -12.273771     16.237835   :         1607 [        11          1         11 ] :       1.0000
                12    -7.780681      7.244502     12.273771     16.237835   :           23 [        11          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13    -0.000519     11.736381    -12.273771     16.981994   :         1608 [         0          2         11 ] :       1.0000
                14    -0.000519     11.736381     12.273771     16.981994   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.384101     -1.375863    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2    -2.384101     -1.375863     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396061      3.116016    -12.273771     13.764901   :         1597 [         1          1         11 ] :       1.0000
                 4     5.396061      3.116016     12.273771     13.764901   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     5.396061     -5.867742    -12.273771     14.635345   :         1585 [         1          0         11 ] :       1.0000
                 6     5.396061     -5.867742     12.273771     14.635345   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -2.384101      7.607895    -12.273771     14.635897   :         1596 [         0          1         11 ] :       1.0000
                 8    -2.384101      7.607895     12.273771     14.635897   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    -2.384101    -10.359621    -12.273771     16.237338   :         1716 [         0         11         11 ] :       1.0000
                10    -2.384101    -10.359621     12.273771     16.237338   :          132 [         0         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11   -10.164264      3.116016    -12.273771     16.237835   :         1595 [        11          0         11 ] :       1.0000
                12   -10.164264      3.116016     12.273771     16.237835   :           11 [        11          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13   -10.164264     -5.867742    -12.273771     16.981994   :         1727 [        11         11         11 ] :       1.0000
                14   -10.164264     -5.867742     12.273771     16.981994   :          143 [        11         11          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  14 [O_13_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186256      0.000299      8.182514      9.687662   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593906     -4.491580      8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593906      4.492178      8.182514      9.688217   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186256     -8.983459      8.182514     13.211863   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186256      8.984057      8.182514     13.212270   :           25 [         1          2          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.374069      0.000299      8.182514     13.212677   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966419     -4.491580      8.182514     15.976728   :           14 [         2          1          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966419      4.492178      8.182514     15.976897   :           26 [         2          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593906    -13.475338      8.182514     15.977065   :          132 [         0         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.374069     -8.983459      8.182514     15.977402   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593906     13.475936      8.182514     15.977570   :           24 [         0          2          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.374069      8.984057      8.182514     15.977739   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     5.186256      0.000299    -16.365028     17.167161   :         1597 [         1          1         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593906     -4.491580    -16.365028     17.167317   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593906      4.492178    -16.365028     17.167474   :         1596 [         0          1         11 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419091      0.000299      8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.361071     -4.491580      8.182514     11.887523   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361071      4.492178      8.182514     11.887749   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     0.419091     -8.983459      8.182514     12.158606   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     0.419091      8.984057      8.182514     12.159049   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199254     -4.491580      8.182514     12.423993   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     8.199254      4.492178      8.182514     12.424209   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.419091      0.000299    -16.365028     16.370394   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.141234      0.000299      8.182514     17.210767   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.361071    -13.475338      8.182514     17.398955   :          131 [        11         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.361071     13.475936      8.182514     17.399419   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     8.199254    -13.475338      8.182514     17.769807   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     8.199254     13.475936      8.182514     17.770261   :           25 [         1          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979417      0.000299      8.182514     17.952585   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  16 [O_15_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674      4.128785      8.182514      9.584122   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489     -0.363094      8.182514      9.584402   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802674     -4.854973      8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977489      8.620664      8.182514     12.885837   :           23 [        11          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.582837     -0.363094      8.182514     13.382145   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489     -9.346852      8.182514     13.382547   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674     13.112543      8.182514     15.708193   :           24 [         0          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757651      4.128785      8.182514     15.708535   :           10 [        10          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.582837      8.620664      8.182514     15.914328   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757651     -4.854973      8.182514     15.914835   :          142 [        10         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837     -9.346852      8.182514     16.319118   :            1 [         1          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.802674    -13.838731      8.182514     16.319283   :          132 [         0         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.802674      4.128785    -16.365028     17.108945   :         1596 [         0          1         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977489     -0.363094    -16.365028     17.109102   :         1595 [        11          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.802674     -4.854973    -16.365028     17.298552   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418573      2.752923     -4.091257      4.948957   :         1596 [         0          1         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.418573     -6.230835     -4.091257      7.465715   :         1584 [         0          0         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361590     -1.738956     -4.091257      8.599730   :         1595 [        11          0         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     8.198735     -1.738956     -4.091257      9.326393   :         1597 [         1          1         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.361590      7.244802     -4.091257     11.109390   :         1607 [        11          1         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198735      7.244802     -4.091257     11.680959   :         1609 [         1          2         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.418573     11.736681     -4.091257     12.436369   :         1608 [         0          2         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.361590    -10.722714     -4.091257     13.634808   :         1727 [        11         11         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     8.198735    -10.722714     -4.091257     14.104405   :         1585 [         1          0         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.418573    -15.214593     -4.091257     15.760629   :         1716 [         0         11         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.141753      2.752923     -4.091257     15.924498   :         1594 [        10          0         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.978898      2.752923     -4.091257     16.722504   :         1610 [         2          2         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.141753     -6.230835     -4.091257     16.877036   :         1726 [        10         11         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.978898     -6.230835     -4.091257     17.631984   :         1598 [         2          1         11 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.738956     -4.091257      5.146651   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752923     -4.091257      7.156787   :         1597 [         1          1         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244802     -4.091257      8.714998   :         1596 [         0          1         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.230835     -4.091257      9.080987   :         1585 [         1          0         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752923     -4.091257     11.485970   :         1595 [        11          0         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.722714     -4.091257     11.766080   :         1716 [         0         11         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.230835     -4.091257     12.773889   :         1727 [        11         11         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736681     -4.091257     13.468136   :         1609 [         1          2         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.738956     -4.091257     13.707802   :         1598 [         2          1         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244802     -4.091257     15.406720   :         1610 [         2          2         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736681     -4.091257     16.189460   :         1607 [        11          1         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.214593     -4.091257     16.586888   :         1717 [         1         11         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.228560     -4.091257     16.936062   :         1608 [         0          2         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.722714     -4.091257     17.316364   :         1586 [         2          0         11 ] :       1.0000
center             center            number of pairs
  8 [O_7_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674     -1.376461     -4.091257      5.146651   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489      3.115418     -4.091257      7.156787   :         1595 [        11          0         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489     -5.868340     -4.091257      8.714998   :         1727 [        11         11         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674      7.607297     -4.091257      9.080987   :         1596 [         0          1         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674    -10.360219     -4.091257     11.485970   :         1716 [         0         11         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837      3.115418     -4.091257     11.766080   :         1597 [         1          1         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837     -5.868340     -4.091257     12.773889   :         1585 [         1          0         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651     -1.376461     -4.091257     13.468136   :         1726 [        10         11         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489     12.099176     -4.091257     13.707802   :         1607 [        11          1         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651      7.607297     -4.091257     15.406720   :         1594 [        10          0         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489    -14.852098     -4.091257     16.189460   :         1715 [        11         10         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837     12.099176     -4.091257     16.586888   :         1609 [         1          2         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651    -10.360219     -4.091257     16.936062   :         1714 [        10         10         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674     16.591055     -4.091257     17.316364   :         1608 [         0          2         11 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]   1 [Cr 3dxy]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674      1.376461    -10.693237     11.139791   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489     -3.115418    -10.693237     12.199448   :         1585 [         1          0         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     4.977489      5.868340    -10.693237     13.174146   :         1597 [         1          1         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -2.802674     -7.607297    -10.693237     13.419063   :         1716 [         0         11         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.802674      1.376461     13.854306     14.201810   :            0 [         0          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489     -3.115418     13.854306     15.047359   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674     10.360219    -10.693237     15.150394   :         1596 [         0          1         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.582837     -3.115418    -10.693237     15.363840   :         1727 [        11         11         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     4.977489      5.868340     13.854306     15.847858   :           13 [         1          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.802674     -7.607297     13.854306     16.052032   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837      5.868340    -10.693237     16.148658   :         1595 [        11          0         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12    12.757651      1.376461    -10.693237     16.703222   :         1598 [         2          1         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13     4.977489    -12.099176    -10.693237     16.897064   :         1717 [         1         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.802674     10.360219     13.854306     17.525151   :           12 [         0          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15   -10.582837     -3.115418     13.854306     17.709998   :          143 [        11         11          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418832      0.000150     -8.182514      8.193226   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.361331     -4.491729     -8.182514     11.887740   :         1585 [         1          0         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361331      4.492029     -8.182514     11.887853   :         1597 [         1          1         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.418832     -8.983608     -8.182514     12.158708   :         1716 [         0         11         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.418832      8.983908     -8.182514     12.158929   :         1596 [         0          1         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198995     -4.491729     -8.182514     12.423876   :         1727 [        11         11         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.198995      4.492029     -8.182514     12.423984   :         1595 [        11          0         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.418832      0.000150     16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    15.141493      0.000150     -8.182514     17.210995   :         1598 [         2          1         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.361331    -13.475487     -8.182514     17.399180   :         1717 [         1         11         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.361331     13.475787     -8.182514     17.399412   :         1609 [         1          2         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -8.198995    -13.475487     -8.182514     17.769800   :         1715 [        11         10         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -8.198995     13.475787     -8.182514     17.770028   :         1607 [        11          1         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979157      0.000150     -8.182514     17.952354   :         1726 [        10         11         11 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]   3 [O_2_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186516      0.000150     -8.182514      9.687801   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593647     -4.491729     -8.182514      9.687940   :         1585 [         1          0         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593647      4.492029     -8.182514      9.688078   :         1597 [         1          1         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186516     -8.983608     -8.182514     13.212066   :         1716 [         0         11         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186516      8.983908     -8.182514     13.212270   :         1596 [         0          1         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.373810      0.000150     -8.182514     13.212474   :         1598 [         2          1         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966678     -4.491729     -8.182514     15.976981   :         1727 [        11         11         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966678      4.492029     -8.182514     15.977065   :         1595 [        11          0         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593647    -13.475487     -8.182514     15.977149   :         1717 [         1         11         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.373810     -8.983608     -8.182514     15.977318   :         1586 [         2          0         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.593647     13.475787     -8.182514     15.977402   :         1609 [         1          2         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.373810      8.983908     -8.182514     15.977486   :         1610 [         2          2         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186516      0.000150     16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593647     -4.491729     16.365028     17.167317   :            1 [         1          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593647      4.492029     16.365028     17.167396   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]   4 [O_3_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674      4.129085     -8.182514      9.584251   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489     -0.362794     -8.182514      9.584391   :         1585 [         1          0         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802674     -4.854673     -8.182514      9.918486   :         1716 [         0         11         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977489      8.620964     -8.182514     12.886037   :         1597 [         1          1         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.582837     -0.362794     -8.182514     13.382137   :         1727 [        11         11         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489     -9.346552     -8.182514     13.382338   :         1717 [         1         11         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674     13.112843     -8.182514     15.708443   :         1596 [         0          1         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757651      4.129085     -8.182514     15.708614   :         1598 [         2          1         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.582837      8.620964     -8.182514     15.914490   :         1595 [        11          0         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.757651     -4.854673     -8.182514     15.914743   :         1586 [         2          0         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837     -9.346552     -8.182514     16.318946   :         1715 [        11         10         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802674    -13.838431     -8.182514     16.319029   :         1704 [         0         10         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802674      4.129085     16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     4.977489     -0.362794     16.365028     17.109096   :            1 [         1          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802674     -4.854673     16.365028     17.298468   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593647     -1.739106      4.091257      5.146832   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186516      2.752773      4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593647      7.244652      4.091257      8.714951   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186516     -6.230985      4.091257      9.080942   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373810      2.752773      4.091257     11.486169   :           14 [         2          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593647    -10.722864      4.091257     11.766274   :          133 [         1         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373810     -6.230985      4.091257     12.774172   :            2 [         2          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186516     11.736531      4.091257     13.467906   :           12 [         0          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966678     -1.739106      4.091257     13.707575   :          143 [        11         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966678      7.244652      4.091257     15.406431   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373810     11.736531      4.091257     16.189517   :           26 [         2          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186516    -15.214743      4.091257     16.586945   :          120 [         0         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593647     16.228410      4.091257     16.935958   :           25 [         1          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966678    -10.722864      4.091257     17.316262   :          131 [        11         10          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418832      2.752773      4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.418832     -6.230985      4.091257      7.465854   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361331     -1.739106      4.091257      8.599538   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.198995     -1.739106      4.091257      9.326649   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.361331      7.244652      4.091257     11.109120   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198995      7.244652      4.091257     11.681048   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.418832     11.736531      4.091257     12.436236   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.361331    -10.722864      4.091257     13.634786   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.198995    -10.722864      4.091257     14.104670   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.418832    -15.214743      4.091257     15.760781   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.141493      2.752773      4.091257     15.924226   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979157      2.752773      4.091257     16.722728   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.141493     -6.230985      4.091257     16.876859   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979157     -6.230985      4.091257     17.632272   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674     -1.376162      4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489      3.115717      4.091257      7.156918   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489     -5.868041      4.091257      8.714797   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674      7.607596      4.091257      9.081238   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674    -10.359920      4.091257     11.485700   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837      3.115717      4.091257     11.766159   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837     -5.868041      4.091257     12.773751   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651     -1.376162      4.091257     13.468106   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489     12.099475      4.091257     13.708066   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651      7.607596      4.091257     15.406868   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489    -14.851799      4.091257     16.189185   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837     12.099475      4.091257     16.587107   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651    -10.359920      4.091257     16.935879   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674     16.591354      4.091257     17.316651   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]   8 [O_7_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.768202      0.000000      0.000000      4.768202   :            1 [         1          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.011960     -4.491879      0.000000      5.408224   :          132 [         0         11          0 ] :       1.0000
                 3    -3.011960      4.491879      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4     4.768202     -8.983758      0.000000     10.170726   :          133 [         1         11          0 ] :       1.0000
                 5     4.768202      8.983758      0.000000     10.170726   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.792123     -0.000000      0.000000     10.792123   :          143 [        11         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7    12.548365     -4.491879      0.000000     13.328107   :            2 [         2          0          0 ] :       1.0000
                 8    12.548365      4.491879      0.000000     13.328107   :           14 [         2          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.011960    -13.475637      0.000000     13.808139   :          120 [         0         10          0 ] :       1.0000
                10    -3.011960     13.475637      0.000000     13.808139   :           12 [         0          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -10.792123     -8.983758      0.000000     14.042002   :          131 [        11         10          0 ] :       1.0000
                12   -10.792123      8.983758      0.000000     14.042002   :           11 [        11          0          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]   9 [O_8_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  10 [O_9_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.384101      4.129384      0.000000      4.768202   :           13 [         1          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396061     -0.362495      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
                 3     2.384101     -4.854374      0.000000      5.408224   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396061      8.621263      0.000000     10.170726   :           12 [         0          1          0 ] :       1.0000
                 5    10.164264     -0.362495      0.000000     10.170726   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396061     -9.346253      0.000000     10.792123   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.384101     13.113142      0.000000     13.328107   :           25 [         1          2          0 ] :       1.0000
                 8    10.164264      8.621263      0.000000     13.328107   :           26 [         2          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176224      4.129384      0.000000     13.808139   :           11 [        11          0          0 ] :       1.0000
                10    10.164264     -9.346253      0.000000     13.808139   :            2 [         2          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176224     -4.854374      0.000000     14.042002   :          143 [        11         11          0 ] :       1.0000
                12     2.384101    -13.838132      0.000000     14.042002   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     0.000519      2.752623    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2     0.000519      2.752623     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     0.000519     -6.231135    -12.273771     13.764901   :         1716 [         0         11         11 ] :       1.0000
                 4     0.000519     -6.231135     12.273771     13.764901   :          132 [         0         11          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -7.779644     -1.739256    -12.273771     14.635345   :         1727 [        11         11         11 ] :       1.0000
                 6    -7.779644     -1.739256     12.273771     14.635345   :          143 [        11         11          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     7.780681     -1.739256    -12.273771     14.635897   :         1585 [         1          0         11 ] :       1.0000
                 8     7.780681     -1.739256     12.273771     14.635897   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    -7.779644      7.244502    -12.273771     16.237338   :         1595 [        11          0         11 ] :       1.0000
                10    -7.779644      7.244502     12.273771     16.237338   :           11 [        11          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11     7.780681      7.244502    -12.273771     16.237835   :         1597 [         1          1         11 ] :       1.0000
                12     7.780681      7.244502     12.273771     16.237835   :           13 [         1          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13     0.000519     11.736381    -12.273771     16.981994   :         1596 [         0          1         11 ] :       1.0000
                14     0.000519     11.736381     12.273771     16.981994   :           12 [         0          1          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  12 [O_11_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479     -1.739256    -12.273771     12.757174   :         1584 [         0          0         11 ] :       1.0000
                 2    -3.012479     -1.739256     12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684      2.752623    -12.273771     13.451885   :         1597 [         1          1         11 ] :       1.0000
                 4     4.767684      2.752623     12.273771     13.451885   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479      7.244502    -12.273771     14.567200   :         1596 [         0          1         11 ] :       1.0000
                 6    -3.012479      7.244502     12.273771     14.567200   :           12 [         0          1          0 ] :       1.0000
                 7     4.767684     -6.231135    -12.273771     14.567200   :         1585 [         1          0         11 ] :       1.0000
                 8     4.767684     -6.231135     12.273771     14.567200   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642      2.752623    -12.273771     16.574182   :         1595 [        11          0         11 ] :       1.0000
                10   -10.792642      2.752623     12.273771     16.574182   :           11 [        11          0          0 ] :       1.0000
                11    -3.012479    -10.723014    -12.273771     16.574182   :         1716 [         0         11         11 ] :       1.0000
                12    -3.012479    -10.723014     12.273771     16.574182   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642     -6.231135    -12.273771     17.491530   :         1727 [        11         11         11 ] :       1.0000
                14   -10.792642     -6.231135     12.273771     17.491530   :          143 [        11         11          0 ] :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684     11.736381    -12.273771     17.638563   :         1609 [         1          2         11 ] :       1.0000
                16     4.767684     11.736381     12.273771     17.638563   :           25 [         1          2          0 ] :       1.0000
                17    12.547846     -1.739256    -12.273771     17.638563   :         1598 [         2          1         11 ] :       1.0000
                18    12.547846     -1.739256     12.273771     17.638563   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.384101     -1.375863    -12.273771     12.578648   :         1585 [         1          0         11 ] :       1.0000
                 2     2.384101     -1.375863     12.273771     12.578648   :            1 [         1          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396061      3.116016    -12.273771     13.764901   :         1584 [         0          0         11 ] :       1.0000
                 4    -5.396061      3.116016     12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -5.396061     -5.867742    -12.273771     14.635345   :         1716 [         0         11         11 ] :       1.0000
                 6    -5.396061     -5.867742     12.273771     14.635345   :          132 [         0         11          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     2.384101      7.607895    -12.273771     14.635897   :         1597 [         1          1         11 ] :       1.0000
                 8     2.384101      7.607895     12.273771     14.635897   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9     2.384101    -10.359621    -12.273771     16.237338   :         1717 [         1         11         11 ] :       1.0000
                10     2.384101    -10.359621     12.273771     16.237338   :          133 [         1         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11    10.164264      3.116016    -12.273771     16.237835   :         1598 [         2          1         11 ] :       1.0000
                12    10.164264      3.116016     12.273771     16.237835   :           14 [         2          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13    10.164264     -5.867742    -12.273771     16.981994   :         1586 [         2          0         11 ] :       1.0000
                14    10.164264     -5.867742     12.273771     16.981994   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  14 [O_13_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174296     -4.491580      8.182514      9.584122   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174296      4.492178      8.182514      9.584402   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.605867      0.000299      8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954459      0.000299      8.182514     12.885837   :           14 [         2          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.605867     -8.983459      8.182514     13.382145   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.605867      8.984057      8.182514     13.382547   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954459     -8.983459      8.182514     15.708193   :            2 [         2          0          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954459      8.984057      8.182514     15.708535   :           26 [         2          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174296    -13.475338      8.182514     15.914328   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.174296     13.475936      8.182514     15.914835   :           25 [         1          2          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -13.386029     -4.491580      8.182514     16.319118   :          143 [        11         11          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -13.386029      4.492178      8.182514     16.319283   :           11 [        11          0          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.174296     -4.491580    -16.365028     17.108945   :         1585 [         1          0         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.174296      4.492178    -16.365028     17.109102   :         1597 [         1          1         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.605867      0.000299    -16.365028     17.298552   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  15 [O_14_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.592869     -4.491580      8.182514      9.687662   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.592869      4.492178      8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187294      0.000299      8.182514      9.688217   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373032      0.000299      8.182514     13.211863   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187294     -8.983459      8.182514     13.212270   :          133 [         1         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187294      8.984057      8.182514     13.212677   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373032     -8.983459      8.182514     15.976728   :          131 [        11         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.592869    -13.475338      8.182514     15.976897   :          120 [         0         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373032      8.984057      8.182514     15.977065   :           11 [        11          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.592869     13.475936      8.182514     15.977402   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    12.967456     -4.491580      8.182514     15.977570   :            2 [         2          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    12.967456      4.492178      8.182514     15.977739   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.592869     -4.491580    -16.365028     17.167161   :         1716 [         0         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.592869      4.492178    -16.365028     17.167317   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.187294      0.000299    -16.365028     17.167474   :         1585 [         1          0         11 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -0.363094      8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      8.620664      8.182514     11.887523   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      4.128785      8.182514     11.887749   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      4.128785      8.182514     12.158606   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -4.854973      8.182514     12.159049   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -4.854973      8.182514     12.423993   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     -9.346852      8.182514     12.424209   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209286     -0.363094    -16.365028     16.370394   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570876     13.112543      8.182514     17.210767   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989449     13.112543      8.182514     17.398955   :           23 [        11          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -0.363094      8.182514     17.399419   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -0.363094      8.182514     17.769807   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     7.570876    -13.838731      8.182514     17.770261   :          133 [         1         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989449    -13.838731      8.182514     17.952585   :          131 [        11         10          0 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.738956     -4.091257      5.146651   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752923     -4.091257      7.156787   :         1597 [         1          1         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244802     -4.091257      8.714998   :         1596 [         0          1         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.230835     -4.091257      9.080987   :         1585 [         1          0         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752923     -4.091257     11.485970   :         1595 [        11          0         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.722714     -4.091257     11.766080   :         1716 [         0         11         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.230835     -4.091257     12.773889   :         1727 [        11         11         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736681     -4.091257     13.468136   :         1609 [         1          2         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.738956     -4.091257     13.707802   :         1598 [         2          1         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244802     -4.091257     15.406720   :         1610 [         2          2         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736681     -4.091257     16.189460   :         1607 [        11          1         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.214593     -4.091257     16.586888   :         1717 [         1         11         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.228560     -4.091257     16.936062   :         1608 [         0          2         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.722714     -4.091257     17.316364   :         1586 [         2          0         11 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174815     -1.738956     -4.091257      4.948957   :         1585 [         1          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.605348      2.752923     -4.091257      7.465715   :         1584 [         0          0         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174815      7.244802     -4.091257      8.599730   :         1597 [         1          1         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.605348     -6.230835     -4.091257      9.326393   :         1716 [         0         11         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954977      2.752923     -4.091257     11.109390   :         1598 [         2          1         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174815    -10.722714     -4.091257     11.680959   :         1717 [         1         11         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954977     -6.230835     -4.091257     12.436369   :         1586 [         2          0         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.605348     11.736681     -4.091257     13.634808   :         1596 [         0          1         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.385510     -1.738956     -4.091257     14.104405   :         1727 [        11         11         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -13.385510      7.244802     -4.091257     15.760629   :         1595 [        11          0         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11     9.954977     11.736681     -4.091257     15.924498   :         1610 [         2          2         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.605348    -15.214593     -4.091257     16.722504   :         1704 [         0         10         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.174815     16.228560     -4.091257     16.877036   :         1609 [         1          2         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -13.385510    -10.722714     -4.091257     17.631984   :         1715 [        11         10         11 ] :       1.0000
center             center            number of pairs
  9 [O_8_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      3.115418     -4.091257      5.146651   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -5.868340     -4.091257      7.156787   :         1716 [         0         11         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -1.376461     -4.091257      8.714998   :         1585 [         1          0         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -1.376461     -4.091257      9.080987   :         1727 [        11         11         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      7.607297     -4.091257     11.485970   :         1597 [         1          1         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      7.607297     -4.091257     11.766080   :         1595 [        11          0         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     12.099176     -4.091257     12.773889   :         1596 [         0          1         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876    -10.360219     -4.091257     13.468136   :         1717 [         1         11         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449    -10.360219     -4.091257     13.707802   :         1715 [        11         10         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286    -14.852098     -4.091257     15.406720   :         1704 [         0         10         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      3.115418     -4.091257     16.189460   :         1598 [         2          1         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      3.115418     -4.091257     16.586888   :         1726 [        10         11         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039     -5.868340     -4.091257     16.936062   :         1586 [         2          0         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612     -5.868340     -4.091257     17.316364   :         1714 [        10         10         11 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]   1 [Cr 3dxy]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      1.738956    -10.693237     11.139791   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -2.752923    -10.693237     12.199448   :         1727 [        11         11         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -7.244802    -10.693237     13.174146   :         1716 [         0         11         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      6.230835    -10.693237     13.419063   :         1595 [        11          0         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     2.593388      1.738956     13.854306     14.201810   :            0 [         0          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -2.752923     13.854306     15.047359   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373550     -2.752923    -10.693237     15.150394   :         1585 [         1          0         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593388     10.722714    -10.693237     15.363840   :         1596 [         0          1         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593388     -7.244802     13.854306     15.847858   :          132 [         0         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -5.186775      6.230835     13.854306     16.052032   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550      6.230835    -10.693237     16.148658   :         1597 [         1          1         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -5.186775    -11.736681    -10.693237     16.703222   :         1715 [        11         10         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13   -12.966938      1.738956    -10.693237     16.897064   :         1726 [        10         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    10.373550     -2.752923     13.854306     17.525151   :            1 [         1          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     10.722714     13.854306     17.709998   :           12 [         0          1          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]   2 [O_1_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.977229      0.362644     -8.182514      9.584251   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.802933     -4.129235     -8.182514      9.584391   :         1727 [        11         11         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802933      4.854523     -8.182514      9.918486   :         1595 [        11          0         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977229     -8.621114     -8.182514     12.886037   :         1716 [         0         11         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     4.977229      9.346402     -8.182514     13.382137   :         1596 [         0          1         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583096      0.362644     -8.182514     13.382338   :         1726 [        10         11         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757392     -4.129235     -8.182514     15.708443   :         1585 [         1          0         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.802933    -13.112993     -8.182514     15.708614   :         1715 [        11         10         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757392      4.854523     -8.182514     15.914490   :         1597 [         1          1         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583096     -8.621114     -8.182514     15.914743   :         1714 [        10         10         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.802933     13.838281     -8.182514     16.318946   :         1607 [        11          1         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583096      9.346402     -8.182514     16.319029   :         1594 [        10          0         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13     4.977229      0.362644     16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.802933     -4.129235     16.365028     17.109096   :          143 [        11         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802933      4.854523     16.365028     17.298468   :           11 [        11          0          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      0.362644     -8.182514      8.193226   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570617     -4.129235     -8.182514     11.887740   :         1727 [        11         11         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209546     -8.621114     -8.182514     11.887853   :         1716 [         0         11         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570617      4.854523     -8.182514     12.158708   :         1595 [        11          0         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989708     -4.129235     -8.182514     12.158929   :         1585 [         1          0         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209546      9.346402     -8.182514     12.423876   :         1596 [         0          1         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989708      4.854523     -8.182514     12.423984   :         1597 [         1          1         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209546      0.362644     16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570617    -13.112993     -8.182514     17.210995   :         1715 [        11         10         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350780      0.362644     -8.182514     17.399180   :         1726 [        10         11         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.989708    -13.112993     -8.182514     17.399412   :         1717 [         1         11         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570617     13.838281     -8.182514     17.769800   :         1607 [        11          1         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.769871      0.362644     -8.182514     17.770028   :         1598 [         2          1         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989708     13.838281     -8.182514     17.952354   :         1609 [         1          2         11 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]   4 [O_3_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      4.491580     -8.182514      9.687801   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -0.000299     -8.182514      9.687940   :         1727 [        11         11         11 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -4.492178     -8.182514      9.688078   :         1716 [         0         11         11 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      8.983459     -8.182514     13.212066   :         1595 [        11          0         11 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550     -0.000299     -8.182514     13.212270   :         1585 [         1          0         11 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -8.984057     -8.182514     13.212474   :         1715 [        11         10         11 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388     13.475338     -8.182514     15.976981   :         1596 [         0          1         11 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550      8.983459     -8.182514     15.977065   :         1597 [         1          1         11 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938      4.491580     -8.182514     15.977149   :         1726 [        10         11         11 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938     -4.492178     -8.182514     15.977318   :         1714 [        10         10         11 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -8.984057     -8.182514     15.977402   :         1717 [         1         11         11 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388    -13.475936     -8.182514     15.977486   :         1704 [         0         10         11 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388      4.491580     16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775     -0.000299     16.365028     17.167317   :          143 [        11         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     -4.492178     16.365028     17.167396   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      3.115268      4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546     -5.868490      4.091257      7.156918   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617     -1.376611      4.091257      8.714797   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708     -1.376611      4.091257      9.081238   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617      7.607147      4.091257     11.485700   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708      7.607147      4.091257     11.766159   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     12.099026      4.091257     12.773751   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617    -10.360369      4.091257     13.468106   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708    -10.360369      4.091257     13.708066   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546    -14.852248      4.091257     15.406868   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780      3.115268      4.091257     16.189185   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871      3.115268      4.091257     16.587107   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780     -5.868490      4.091257     16.935879   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871     -5.868490      4.091257     17.316651   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933     -1.376611      4.091257      5.146832   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229      3.115268      4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229     -5.868490      4.091257      8.714951   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933      7.607147      4.091257      9.080942   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933    -10.360369      4.091257     11.486169   :          131 [        11         10          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096      3.115268      4.091257     11.766274   :          142 [        10         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096     -5.868490      4.091257     12.774172   :          130 [        10         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392     -1.376611      4.091257     13.467906   :            1 [         1          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229     12.099026      4.091257     13.707575   :           12 [         0          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392      7.607147      4.091257     15.406431   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229    -14.852248      4.091257     16.189517   :          120 [         0         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096     12.099026      4.091257     16.586945   :           10 [        10          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392    -10.360369      4.091257     16.935958   :          133 [         1         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933     16.590905      4.091257     17.316262   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.013667      4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      3.478212      4.091257      7.465854   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775     -5.505546      4.091257      8.599538   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388      7.970091      4.091257      9.326649   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388     -9.997425      4.091257     11.109120   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550      3.478212      4.091257     11.681048   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -5.505546      4.091257     12.436236   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938     -1.013667      4.091257     13.634786   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775     12.461970      4.091257     14.104670   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.970091      4.091257     15.760781   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775    -14.489304      4.091257     15.924226   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550     12.461970      4.091257     16.722728   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938     -9.997425      4.091257     16.876859   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388     16.953849      4.091257     17.632272   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]   8 [O_7_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.384101     -4.129384      0.000000      4.768202   :          132 [         0         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396061      0.362495      0.000000      5.408224   :          143 [        11         11          0 ] :       1.0000
                 3     2.384101      4.854374      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396061     -8.621263      0.000000     10.170726   :          131 [        11         10          0 ] :       1.0000
                 5    10.164264      0.362495      0.000000     10.170726   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396061      9.346253      0.000000     10.792123   :           11 [        11          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.384101    -13.113142      0.000000     13.328107   :          120 [         0         10          0 ] :       1.0000
                 8    10.164264     -8.621263      0.000000     13.328107   :          133 [         1         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176224     -4.129384      0.000000     13.808139   :          130 [        10         10          0 ] :       1.0000
                10    10.164264      9.346253      0.000000     13.808139   :           13 [         1          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176224      4.854374      0.000000     14.042002   :          142 [        10         11          0 ] :       1.0000
                12     2.384101     13.838132      0.000000     14.042002   :           12 [         0          1          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]   9 [O_8_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.384101     -4.129384      0.000000      4.768202   :          143 [        11         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.384101      4.854374      0.000000      5.408224   :           11 [        11          0          0 ] :       1.0000
                 3     5.396061      0.362495      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164264      0.362495      0.000000     10.170726   :          142 [        10         11          0 ] :       1.0000
                 5     5.396061     -8.621263      0.000000     10.170726   :          132 [         0         11          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396061      9.346253      0.000000     10.792123   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164264     -8.621263      0.000000     13.328107   :          130 [        10         10          0 ] :       1.0000
                 8    -2.384101    -13.113142      0.000000     13.328107   :          131 [        11         10          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164264      9.346253      0.000000     13.808139   :           10 [        10          0          0 ] :       1.0000
                10    13.176224     -4.129384      0.000000     13.808139   :            1 [         1          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.384101     13.838132      0.000000     14.042002   :           23 [        11          1          0 ] :       1.0000
                12    13.176224      4.854374      0.000000     14.042002   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  10 [O_9_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.383582     -1.376761    -12.273771     12.578648   :         1727 [        11         11         11 ] :       1.0000
                 2    -2.383582     -1.376761     12.273771     12.578648   :          143 [        11         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396580      3.115118    -12.273771     13.764901   :         1584 [         0          0         11 ] :       1.0000
                 4     5.396580      3.115118     12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -2.383582      7.606997    -12.273771     14.635345   :         1595 [        11          0         11 ] :       1.0000
                 6    -2.383582      7.606997     12.273771     14.635345   :           11 [        11          0          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     5.396580     -5.868640    -12.273771     14.635897   :         1716 [         0         11         11 ] :       1.0000
                 8     5.396580     -5.868640     12.273771     14.635897   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9   -10.163745      3.115118    -12.273771     16.237338   :         1726 [        10         11         11 ] :       1.0000
                10   -10.163745      3.115118     12.273771     16.237338   :          142 [        10         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11    -2.383582    -10.360519    -12.273771     16.237835   :         1715 [        11         10         11 ] :       1.0000
                12    -2.383582    -10.360519     12.273771     16.237835   :          131 [        11         10          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13   -10.163745     -5.868640    -12.273771     16.981994   :         1714 [        10         10         11 ] :       1.0000
                14   -10.163745     -5.868640     12.273771     16.981994   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.383582     -1.376761    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2     2.383582     -1.376761     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396580      3.115118    -12.273771     13.764901   :         1595 [        11          0         11 ] :       1.0000
                 4    -5.396580      3.115118     12.273771     13.764901   :           11 [        11          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     2.383582      7.606997    -12.273771     14.635345   :         1596 [         0          1         11 ] :       1.0000
                 6     2.383582      7.606997     12.273771     14.635345   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -5.396580     -5.868640    -12.273771     14.635897   :         1727 [        11         11         11 ] :       1.0000
                 8    -5.396580     -5.868640     12.273771     14.635897   :          143 [        11         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    10.163745      3.115118    -12.273771     16.237338   :         1597 [         1          1         11 ] :       1.0000
                10    10.163745      3.115118     12.273771     16.237338   :           13 [         1          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11     2.383582    -10.360519    -12.273771     16.237835   :         1716 [         0         11         11 ] :       1.0000
                12     2.383582    -10.360519     12.273771     16.237835   :          132 [         0         11          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13    10.163745     -5.868640    -12.273771     16.981994   :         1585 [         1          0         11 ] :       1.0000
                14    10.163745     -5.868640     12.273771     16.981994   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  13 [O_12_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000      3.478511    -12.273771     12.757174   :         1584 [         0          0         11 ] :       1.0000
                 2     0.000000      3.478511     12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000     -5.505247    -12.273771     13.451885   :         1716 [         0         11         11 ] :       1.0000
                 4     0.000000     -5.505247     12.273771     13.451885   :          132 [         0         11          0 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163     -1.013368    -12.273771     14.567200   :         1727 [        11         11         11 ] :       1.0000
                 6    -7.780163     -1.013368     12.273771     14.567200   :          143 [        11         11          0 ] :       1.0000
                 7     7.780163     -1.013368    -12.273771     14.567200   :         1585 [         1          0         11 ] :       1.0000
                 8     7.780163     -1.013368     12.273771     14.567200   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163      7.970390    -12.273771     16.574182   :         1595 [        11          0         11 ] :       1.0000
                10    -7.780163      7.970390     12.273771     16.574182   :           11 [        11          0          0 ] :       1.0000
                11     7.780163      7.970390    -12.273771     16.574182   :         1597 [         1          1         11 ] :       1.0000
                12     7.780163      7.970390     12.273771     16.574182   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000     12.462269    -12.273771     17.491530   :         1596 [         0          1         11 ] :       1.0000
                14     0.000000     12.462269     12.273771     17.491530   :           12 [         0          1          0 ] :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163     -9.997126    -12.273771     17.638563   :         1715 [        11         10         11 ] :       1.0000
                16    -7.780163     -9.997126     12.273771     17.638563   :          131 [        11         10          0 ] :       1.0000
                17     7.780163     -9.997126    -12.273771     17.638563   :         1717 [         1         11         11 ] :       1.0000
                18     7.780163     -9.997126     12.273771     17.638563   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      0.362794      8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570358     -4.129085      8.182514     11.887523   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209805     -8.620964      8.182514     11.887749   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570358      4.854673      8.182514     12.158606   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989968     -4.129085      8.182514     12.159049   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209805      9.346552      8.182514     12.423993   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989968      4.854673      8.182514     12.424209   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209805      0.362794    -16.365028     16.370394   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570358    -13.112843      8.182514     17.210767   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    15.350520      0.362794      8.182514     17.398955   :           14 [         2          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989968    -13.112843      8.182514     17.399419   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     7.570358     13.838431      8.182514     17.769807   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.770130      0.362794      8.182514     17.770261   :          142 [        10         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989968     13.838431      8.182514     17.952585   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  15 [O_14_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.976970      0.362794      8.182514      9.584122   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.803193     -4.129085      8.182514      9.584402   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.803193      4.854673      8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.976970     -8.620964      8.182514     12.885837   :          131 [        11         10          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.976970      9.346552      8.182514     13.382145   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583355      0.362794      8.182514     13.382547   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757133     -4.129085      8.182514     15.708193   :          130 [        10         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.803193    -13.112843      8.182514     15.708535   :          120 [         0         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757133      4.854673      8.182514     15.914328   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.583355     -8.620964      8.182514     15.914835   :          133 [         1         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.803193     13.838431      8.182514     16.319118   :           12 [         0          1          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.583355      9.346552      8.182514     16.319283   :           13 [         1          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970      0.362794    -16.365028     17.108945   :         1727 [        11         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193     -4.129085    -16.365028     17.109102   :         1716 [         0         11         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.803193      4.854673    -16.365028     17.298552   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  16 [O_15_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388      4.491280      8.182514      9.687662   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775     -0.000599      8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388     -4.492478      8.182514      9.688217   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775      8.983159      8.182514     13.211863   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550     -0.000599      8.182514     13.212270   :          142 [        10         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775     -8.984357      8.182514     13.212677   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388     13.475038      8.182514     15.976728   :           23 [        11          1          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550      8.983159      8.182514     15.976897   :           10 [        10          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938      4.491280      8.182514     15.977065   :           13 [         1          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938     -4.492478      8.182514     15.977402   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550     -8.984357      8.182514     15.977570   :          130 [        10         10          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388    -13.476236      8.182514     15.977739   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388      4.491280    -16.365028     17.167161   :         1595 [        11          0         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775     -0.000599    -16.365028     17.167317   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388     -4.492478    -16.365028     17.167474   :         1727 [        11         11         11 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674     -1.376461     -4.091257      5.146651   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489      3.115418     -4.091257      7.156787   :         1595 [        11          0         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489     -5.868340     -4.091257      8.714998   :         1727 [        11         11         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674      7.607297     -4.091257      9.080987   :         1596 [         0          1         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674    -10.360219     -4.091257     11.485970   :         1716 [         0         11         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837      3.115418     -4.091257     11.766080   :         1597 [         1          1         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837     -5.868340     -4.091257     12.773889   :         1585 [         1          0         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651     -1.376461     -4.091257     13.468136   :         1726 [        10         11         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489     12.099176     -4.091257     13.707802   :         1607 [        11          1         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651      7.607297     -4.091257     15.406720   :         1594 [        10          0         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489    -14.852098     -4.091257     16.189460   :         1715 [        11         10         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837     12.099176     -4.091257     16.586888   :         1609 [         1          2         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651    -10.360219     -4.091257     16.936062   :         1714 [        10         10         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674     16.591055     -4.091257     17.316364   :         1608 [         0          2         11 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      3.115418     -4.091257      5.146651   :         1584 [         0          0         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -5.868340     -4.091257      7.156787   :         1716 [         0         11         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -1.376461     -4.091257      8.714998   :         1585 [         1          0         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -1.376461     -4.091257      9.080987   :         1727 [        11         11         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      7.607297     -4.091257     11.485970   :         1597 [         1          1         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      7.607297     -4.091257     11.766080   :         1595 [        11          0         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     12.099176     -4.091257     12.773889   :         1596 [         0          1         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876    -10.360219     -4.091257     13.468136   :         1717 [         1         11         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449    -10.360219     -4.091257     13.707802   :         1715 [        11         10         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286    -14.852098     -4.091257     15.406720   :         1704 [         0         10         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      3.115418     -4.091257     16.189460   :         1598 [         2          1         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      3.115418     -4.091257     16.586888   :         1726 [        10         11         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039     -5.868340     -4.091257     16.936062   :         1586 [         2          0         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612     -5.868340     -4.091257     17.316364   :         1714 [        10         10         11 ] :       1.0000
center             center            number of pairs
 10 [O_9_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.013967     -4.091257      4.948957   :         1727 [        11         11         11 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      3.477912     -4.091257      7.465715   :         1584 [         0          0         11 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775     -5.505846     -4.091257      8.599730   :         1716 [         0         11         11 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388      7.969791     -4.091257      9.326393   :         1595 [        11          0         11 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388     -9.997725     -4.091257     11.109390   :         1715 [        11         10         11 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550      3.477912     -4.091257     11.680959   :         1726 [        10         11         11 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -5.505846     -4.091257     12.436369   :         1714 [        10         10         11 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938     -1.013967     -4.091257     13.634808   :         1585 [         1          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775     12.461670     -4.091257     14.104405   :         1596 [         0          1         11 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.969791     -4.091257     15.760629   :         1597 [         1          1         11 ] :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775    -14.489604     -4.091257     15.924498   :         1704 [         0         10         11 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550     12.461670     -4.091257     16.722504   :         1594 [        10          0         11 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938     -9.997725     -4.091257     16.877036   :         1717 [         1         11         11 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388     16.953549     -4.091257     17.631984   :         1607 [        11          1         11 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]   1 [Cr 3dxy]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193     -1.376162      1.580534      3.499971   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970      3.115717      1.580534      6.080790   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970     -5.868041      1.580534      7.855076   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193      7.607596      1.580534      8.260236   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193    -10.359920      1.580534     10.848222   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355      3.115717      1.580534     11.145097   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355     -5.868041      1.580534     12.204073   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133     -1.376162      1.580534     12.928122   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970     12.099475      1.580534     13.178225   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133      7.607596      1.580534     14.937136   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970    -14.851799      1.580534     15.743070   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355     12.099475      1.580534     16.152486   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133    -10.359920      1.580534     16.509708   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193     16.591354      1.580534     16.900562   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419351     -2.752474      4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.419351      6.231284      4.091257      7.466133   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360812      1.739405      4.091257      8.599155   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.199513      1.739405      4.091257      9.327161   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.360812     -7.244353      4.091257     11.108581   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199513     -7.244353      4.091257     11.681226   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.419351    -11.736232      4.091257     12.435971   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.360812     10.723163      4.091257     13.634741   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.199513     10.723163      4.091257     14.105199   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.419351     15.215042      4.091257     15.761083   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.140975     -2.752474      4.091257     15.923681   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979676     -2.752474      4.091257     16.723174   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.140975      6.231284      4.091257     16.876504   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979676      6.231284      4.091257     17.632848   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593128      1.739405      4.091257      5.146672   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.187034     -2.752474      4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593128     -7.244353      4.091257      8.714548   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.187034      6.231284      4.091257      9.081443   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373291     -2.752474      4.091257     11.485628   :           14 [         2          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593128     10.723163      4.091257     11.766432   :           25 [         1          2          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373291      6.231284      4.091257     12.773897   :           26 [         2          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.187034    -11.736232      4.091257     13.467845   :          132 [         0         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.967197      1.739405      4.091257     13.708104   :           11 [        11          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.967197     -7.244353      4.091257     15.406727   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373291    -11.736232      4.091257     16.188968   :            2 [         2          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.187034     15.215042      4.091257     16.587381   :           24 [         0          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593128    -16.228111      4.091257     16.935592   :          133 [         1         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.967197     10.723163      4.091257     17.316836   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193      1.376461      4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970     -3.115418      4.091257      7.156427   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970      5.868340      4.091257      8.714702   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193     -7.607297      4.091257      9.081147   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193     10.360219      4.091257     11.486097   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355     -3.115418      4.091257     11.766547   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355      5.868340      4.091257     12.774318   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133      1.376461      4.091257     13.467645   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970    -12.099176      4.091257     13.707613   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133     -7.607297      4.091257     15.406290   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970     14.852098      4.091257     16.189300   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355    -12.099176      4.091257     16.587219   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133     10.360219      4.091257     16.935671   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193    -16.591055      4.091257     17.316448   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]   5 [O_4_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593128     -4.491729     -8.182514      9.687801   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593128      4.492029     -8.182514      9.687940   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187034      0.000150     -8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373291      0.000150     -8.182514     13.212066   :           14 [         2          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187034     -8.983608     -8.182514     13.212270   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187034      8.983908     -8.182514     13.212474   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373291     -8.983608     -8.182514     15.976981   :            2 [         2          0          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593128    -13.475487     -8.182514     15.977065   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373291      8.983908     -8.182514     15.977149   :           26 [         2          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.593128     13.475787     -8.182514     15.977318   :           25 [         1          2          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967197     -4.491729     -8.182514     15.977402   :          143 [        11         11          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967197      4.492029     -8.182514     15.977486   :           11 [        11          0          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593128     -4.491729     16.365028     17.167239   :          145 [         1          0          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593128      4.492029     16.365028     17.167317   :          157 [         1          1          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187034      0.000150     16.365028     17.167396   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419351      0.000150     -8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.360812     -4.491729     -8.182514     11.887419   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360812      4.492029     -8.182514     11.887532   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.419351     -8.983608     -8.182514     12.158726   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.419351      8.983908     -8.182514     12.158947   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199513     -4.491729     -8.182514     12.424218   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.199513      4.492029     -8.182514     12.424326   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.419351      0.000150     16.365028     16.370400   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    15.140975      0.000150     -8.182514     17.210539   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.360812    -13.475487     -8.182514     17.398961   :          133 [         1         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.360812     13.475787     -8.182514     17.399193   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -8.199513    -13.475487     -8.182514     17.770040   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -8.199513     13.475787     -8.182514     17.770267   :           23 [        11          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979676      0.000150     -8.182514     17.952816   :          142 [        10         11          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]   7 [O_6_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.976970      0.363094     -8.182514      9.584133   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.803193     -4.128785     -8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.803193      4.854973     -8.182514      9.918779   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.976970     -8.620664     -8.182514     12.885636   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     4.976970      9.346852     -8.182514     13.382354   :           25 [         1          2          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583355      0.363094     -8.182514     13.382555   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757133     -4.128785     -8.182514     15.708114   :           14 [         2          1          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.803193    -13.112543     -8.182514     15.708285   :          132 [         0         11          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757133      4.854973     -8.182514     15.914419   :           26 [         2          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583355     -8.620664     -8.182514     15.914673   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.803193     13.838731     -8.182514     16.319372   :           24 [         0          2          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583355      9.346852     -8.182514     16.319454   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970      0.363094     16.365028     17.108951   :          157 [         1          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193     -4.128785     16.365028     17.109030   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.803193      4.854973     16.365028     17.298636   :          156 [         0          1          1 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]   8 [O_7_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479      1.739256    -12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
                 2    -3.012479      1.739256     12.273771     12.757174   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684     -2.752623    -12.273771     13.451885   :            1 [         1          0          0 ] :       1.0000
                 4     4.767684     -2.752623     12.273771     13.451885   :          145 [         1          0          1 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479     -7.244502    -12.273771     14.567200   :          132 [         0         11          0 ] :       1.0000
                 6    -3.012479     -7.244502     12.273771     14.567200   :          276 [         0         11          1 ] :       1.0000
                 7     4.767684      6.231135    -12.273771     14.567200   :           13 [         1          1          0 ] :       1.0000
                 8     4.767684      6.231135     12.273771     14.567200   :          157 [         1          1          1 ] :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642     -2.752623    -12.273771     16.574182   :          143 [        11         11          0 ] :       1.0000
                10   -10.792642     -2.752623     12.273771     16.574182   :          287 [        11         11          1 ] :       1.0000
                11    -3.012479     10.723014    -12.273771     16.574182   :           12 [         0          1          0 ] :       1.0000
                12    -3.012479     10.723014     12.273771     16.574182   :          156 [         0          1          1 ] :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642      6.231135    -12.273771     17.491530   :           11 [        11          0          0 ] :       1.0000
                14   -10.792642      6.231135     12.273771     17.491530   :          155 [        11          0          1 ] :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684    -11.736381    -12.273771     17.638563   :          133 [         1         11          0 ] :       1.0000
                16     4.767684    -11.736381     12.273771     17.638563   :          277 [         1         11          1 ] :       1.0000
                17    12.547846      1.739256    -12.273771     17.638563   :           14 [         2          1          0 ] :       1.0000
                18    12.547846      1.739256     12.273771     17.638563   :          158 [         2          1          1 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -0.000519     -2.752623    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2    -0.000519     -2.752623     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -0.000519      6.231135    -12.273771     13.764901   :           12 [         0          1          0 ] :       1.0000
                 4    -0.000519      6.231135     12.273771     13.764901   :          156 [         0          1          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     7.779644      1.739256    -12.273771     14.635345   :           13 [         1          1          0 ] :       1.0000
                 6     7.779644      1.739256     12.273771     14.635345   :          157 [         1          1          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -7.780681      1.739256    -12.273771     14.635897   :           11 [        11          0          0 ] :       1.0000
                 8    -7.780681      1.739256     12.273771     14.635897   :          155 [        11          0          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9     7.779644     -7.244502    -12.273771     16.237338   :            1 [         1          0          0 ] :       1.0000
                10     7.779644     -7.244502     12.273771     16.237338   :          145 [         1          0          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11    -7.780681     -7.244502    -12.273771     16.237835   :          143 [        11         11          0 ] :       1.0000
                12    -7.780681     -7.244502     12.273771     16.237835   :          287 [        11         11          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13    -0.000519    -11.736381    -12.273771     16.981994   :          132 [         0         11          0 ] :       1.0000
                14    -0.000519    -11.736381     12.273771     16.981994   :          276 [         0         11          1 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.383582      1.376761    -12.273771     12.578648   :           13 [         1          1          0 ] :       1.0000
                 2     2.383582      1.376761     12.273771     12.578648   :          157 [         1          1          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396580     -3.115118    -12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
                 4    -5.396580     -3.115118     12.273771     13.764901   :          144 [         0          0          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     2.383582     -7.606997    -12.273771     14.635345   :            1 [         1          0          0 ] :       1.0000
                 6     2.383582     -7.606997     12.273771     14.635345   :          145 [         1          0          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -5.396580      5.868640    -12.273771     14.635897   :           12 [         0          1          0 ] :       1.0000
                 8    -5.396580      5.868640     12.273771     14.635897   :          156 [         0          1          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    10.163745     -3.115118    -12.273771     16.237338   :           14 [         2          1          0 ] :       1.0000
                10    10.163745     -3.115118     12.273771     16.237338   :          158 [         2          1          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11     2.383582     10.360519    -12.273771     16.237835   :           25 [         1          2          0 ] :       1.0000
                12     2.383582     10.360519     12.273771     16.237835   :          169 [         1          2          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13    10.163745      5.868640    -12.273771     16.981994   :           26 [         2          2          0 ] :       1.0000
                14    10.163745      5.868640     12.273771     16.981994   :          170 [         2          2          1 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  11 [O_10_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  12 [O_11_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.767165      0.000000      0.000000      4.767165   :           13 [         1          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.012998     -4.491879      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
                 3    -3.012998      4.491879      0.000000      5.408801   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4     4.767165     -8.983758      0.000000     10.170239   :            1 [         1          0          0 ] :       1.0000
                 5     4.767165      8.983758      0.000000     10.170239   :           25 [         1          2          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.793160     -0.000000      0.000000     10.793160   :           11 [        11          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7    12.547328     -4.491879      0.000000     13.327131   :           14 [         2          1          0 ] :       1.0000
                 8    12.547328      4.491879      0.000000     13.327131   :           26 [         2          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.012998    -13.475637      0.000000     13.808365   :          132 [         0         11          0 ] :       1.0000
                10    -3.012998     13.475637      0.000000     13.808365   :           24 [         0          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -10.793160     -8.983758      0.000000     14.042799   :          143 [        11         11          0 ] :       1.0000
                12   -10.793160      8.983758      0.000000     14.042799   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  13 [O_12_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383582     -4.128486      0.000000      4.767165   :            1 [         1          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396580      0.363393      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
                 3     2.383582      4.855272      0.000000      5.408801   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396580     -8.620365      0.000000     10.170239   :          132 [         0         11          0 ] :       1.0000
                 5    10.163745      0.363393      0.000000     10.170239   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396580      9.347151      0.000000     10.793160   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383582    -13.112244      0.000000     13.327131   :          133 [         1         11          0 ] :       1.0000
                 8    10.163745     -8.620365      0.000000     13.327131   :            2 [         2          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176743     -4.128486      0.000000     13.808365   :          143 [        11         11          0 ] :       1.0000
                10    10.163745      9.347151      0.000000     13.808365   :           26 [         2          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176743      4.855272      0.000000     14.042799   :           11 [        11          0          0 ] :       1.0000
                12     2.383582     13.839030      0.000000     14.042799   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.173777      1.739555     -4.091257      4.948711   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.606385     -2.752324     -4.091257      7.466273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.173777     -7.244203     -4.091257      8.598963   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.606385      6.231434     -4.091257      9.327417   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     9.953940     -2.752324     -4.091257     11.108312   :           14 [         2          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.173777     10.723313     -4.091257     11.681316   :           25 [         1          2          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     9.953940      6.231434     -4.091257     12.435838   :           26 [         2          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.606385    -11.736082     -4.091257     13.634719   :          132 [         0         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.386548      1.739555     -4.091257     14.105463   :           11 [        11          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -13.386548     -7.244203     -4.091257     15.761235   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     9.953940    -11.736082     -4.091257     15.923408   :            2 [         2          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.606385     15.215192     -4.091257     16.723397   :           24 [         0          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.173777    -16.227961     -4.091257     16.876327   :          133 [         1         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -13.386548     10.723313     -4.091257     17.633136   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739555     -4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752324     -4.091257      7.156557   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244203     -4.091257      8.714501   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231434     -4.091257      9.081398   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752324     -4.091257     11.485827   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723313     -4.091257     11.766626   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231434     -4.091257     12.774181   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736082     -4.091257     13.467615   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739555     -4.091257     13.707878   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244203     -4.091257     15.406438   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736082     -4.091257     16.189026   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.215192     -4.091257     16.587438   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.227961     -4.091257     16.935488   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723313     -4.091257     17.316735   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -3.115717     -4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805      5.868041     -4.091257      7.156557   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358      1.376162     -4.091257      8.714501   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968      1.376162     -4.091257      9.081398   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358     -7.607596     -4.091257     11.485827   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968     -7.607596     -4.091257     11.766626   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805    -12.099475     -4.091257     12.774181   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358     10.359920     -4.091257     13.467615   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968     10.359920     -4.091257     13.707878   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805     14.851799     -4.091257     15.406438   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520     -3.115717     -4.091257     16.189026   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130     -3.115717     -4.091257     16.587438   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520      5.868041     -4.091257     16.935488   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130      5.868041     -4.091257     17.316735   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  17 [O_16_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186256      0.000299      8.182514      9.687662   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593906     -4.491580      8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593906      4.492178      8.182514      9.688217   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186256     -8.983459      8.182514     13.211863   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186256      8.984057      8.182514     13.212270   :           25 [         1          2          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.374069      0.000299      8.182514     13.212677   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966419     -4.491580      8.182514     15.976728   :           14 [         2          1          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966419      4.492178      8.182514     15.976897   :           26 [         2          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593906    -13.475338      8.182514     15.977065   :          132 [         0         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.374069     -8.983459      8.182514     15.977402   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593906     13.475936      8.182514     15.977570   :           24 [         0          2          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.374069      8.984057      8.182514     15.977739   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     5.186256      0.000299    -16.365028     17.167161   :         1597 [         1          1         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593906     -4.491580    -16.365028     17.167317   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593906      4.492178    -16.365028     17.167474   :         1596 [         0          1         11 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  18 [O_17_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174296     -4.491580      8.182514      9.584122   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174296      4.492178      8.182514      9.584402   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.605867      0.000299      8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954459      0.000299      8.182514     12.885837   :           14 [         2          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.605867     -8.983459      8.182514     13.382145   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.605867      8.984057      8.182514     13.382547   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954459     -8.983459      8.182514     15.708193   :            2 [         2          0          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954459      8.984057      8.182514     15.708535   :           26 [         2          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174296    -13.475338      8.182514     15.914328   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.174296     13.475936      8.182514     15.914835   :           25 [         1          2          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -13.386029     -4.491580      8.182514     16.319118   :          143 [        11         11          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -13.386029      4.492178      8.182514     16.319283   :           11 [        11          0          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.174296     -4.491580    -16.365028     17.108945   :         1585 [         1          0         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.174296      4.492178    -16.365028     17.109102   :         1597 [         1          1         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.605867      0.000299    -16.365028     17.298552   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
 11 [O_10_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      0.362794      8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570358     -4.129085      8.182514     11.887523   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209805     -8.620964      8.182514     11.887749   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570358      4.854673      8.182514     12.158606   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989968     -4.129085      8.182514     12.159049   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209805      9.346552      8.182514     12.423993   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989968      4.854673      8.182514     12.424209   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209805      0.362794    -16.365028     16.370394   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570358    -13.112843      8.182514     17.210767   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    15.350520      0.362794      8.182514     17.398955   :           14 [         2          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989968    -13.112843      8.182514     17.399419   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     7.570358     13.838431      8.182514     17.769807   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.770130      0.362794      8.182514     17.770261   :          142 [        10         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989968     13.838431      8.182514     17.952585   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]   1 [Cr 3dxy]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      3.115717      1.580534      3.499971   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805     -5.868041      1.580534      6.080790   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358     -1.376162      1.580534      7.855076   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968     -1.376162      1.580534      8.260236   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358      7.607596      1.580534     10.848222   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968      7.607596      1.580534     11.145097   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805     12.099475      1.580534     12.204073   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358    -10.359920      1.580534     12.928122   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968    -10.359920      1.580534     13.178225   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805    -14.851799      1.580534     14.937136   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520      3.115717      1.580534     15.743070   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130      3.115717      1.580534     16.152486   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520     -5.868041      1.580534     16.509708   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130     -5.868041      1.580534     16.900562   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593647      1.739405      4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186516     -2.752474      4.091257      7.156427   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593647     -7.244353      4.091257      8.714702   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186516      6.231284      4.091257      9.081147   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373810     -2.752474      4.091257     11.486097   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593647     10.723163      4.091257     11.766547   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373810      6.231284      4.091257     12.774318   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186516    -11.736232      4.091257     13.467645   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966678      1.739405      4.091257     13.707613   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966678     -7.244353      4.091257     15.406290   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373810    -11.736232      4.091257     16.189300   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186516     15.215042      4.091257     16.587219   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593647    -16.228111      4.091257     16.935671   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966678     10.723163      4.091257     17.316448   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174037      1.739405      4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.606126     -2.752474      4.091257      7.466133   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174037     -7.244353      4.091257      8.599155   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.606126      6.231284      4.091257      9.327161   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954199     -2.752474      4.091257     11.108581   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174037     10.723163      4.091257     11.681226   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954199      6.231284      4.091257     12.435971   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.606126    -11.736232      4.091257     13.634741   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    13.386289      1.739405      4.091257     14.105199   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    13.386289     -7.244353      4.091257     15.761083   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954199    -11.736232      4.091257     15.923681   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.606126     15.215042      4.091257     16.723174   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174037    -16.228111      4.091257     16.876504   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    13.386289     10.723163      4.091257     17.632848   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -3.115418      4.091257      5.146672   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805      5.868340      4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358      1.376461      4.091257      8.714548   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968      1.376461      4.091257      9.081443   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358     -7.607297      4.091257     11.485628   :          131 [        11         10          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968     -7.607297      4.091257     11.766432   :          133 [         1         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805    -12.099176      4.091257     12.773897   :          120 [         0         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358     10.360219      4.091257     13.467845   :           11 [        11          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968     10.360219      4.091257     13.708104   :           13 [         1          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805     14.852098      4.091257     15.406727   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520     -3.115418      4.091257     16.188968   :          130 [        10         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130     -3.115418      4.091257     16.587381   :            2 [         2          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520      5.868340      4.091257     16.935592   :          142 [        10         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130      5.868340      4.091257     17.316836   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]   5 [O_4_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174037     -4.491729     -8.182514      9.584133   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174037      4.492029     -8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.606126      0.000150     -8.182514      9.918779   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954199      0.000150     -8.182514     12.885636   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.606126     -8.983608     -8.182514     13.382354   :          133 [         1         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.606126      8.983908     -8.182514     13.382555   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954199     -8.983608     -8.182514     15.708114   :          131 [        11         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954199      8.983908     -8.182514     15.708285   :           11 [        11          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174037    -13.475487     -8.182514     15.914419   :          120 [         0         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174037     13.475787     -8.182514     15.914673   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    13.386289     -4.491729     -8.182514     16.319372   :            2 [         2          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    13.386289      4.492029     -8.182514     16.319454   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174037     -4.491729     16.365028     17.108951   :          276 [         0         11          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174037      4.492029     16.365028     17.109030   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.606126      0.000150     16.365028     17.298636   :          145 [         1          0          1 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]   6 [O_5_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186516      0.000150     -8.182514      9.687801   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593647     -4.491729     -8.182514      9.687940   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593647      4.492029     -8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186516     -8.983608     -8.182514     13.212066   :          131 [        11         10          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186516      8.983908     -8.182514     13.212270   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.373810      0.000150     -8.182514     13.212474   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966678     -4.491729     -8.182514     15.976981   :          130 [        10         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966678      4.492029     -8.182514     15.977065   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593647    -13.475487     -8.182514     15.977149   :          120 [         0         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.373810     -8.983608     -8.182514     15.977318   :          133 [         1         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.593647     13.475787     -8.182514     15.977402   :           12 [         0          1          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.373810      8.983908     -8.182514     15.977486   :           13 [         1          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186516      0.000150     16.365028     17.167239   :          287 [        11         11          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593647     -4.491729     16.365028     17.167317   :          276 [         0         11          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593647      4.492029     16.365028     17.167396   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      0.363094     -8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570358     -4.128785     -8.182514     11.887419   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209805     -8.620664     -8.182514     11.887532   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570358      4.854973     -8.182514     12.158726   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989968     -4.128785     -8.182514     12.158947   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209805      9.346852     -8.182514     12.424218   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989968      4.854973     -8.182514     12.424326   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209805      0.363094     16.365028     16.370400   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570358    -13.112543     -8.182514     17.210539   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350520      0.363094     -8.182514     17.398961   :          142 [        10         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.989968    -13.112543     -8.182514     17.399193   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570358     13.838731     -8.182514     17.770040   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.770130      0.363094     -8.182514     17.770267   :           14 [         2          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989968     13.838731     -8.182514     17.952816   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     0.000519     -2.752623    -12.273771     12.578648   :          132 [         0         11          0 ] :       1.0000
                 2     0.000519     -2.752623     12.273771     12.578648   :          276 [         0         11          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     0.000519      6.231135    -12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
                 4     0.000519      6.231135     12.273771     13.764901   :          144 [         0          0          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -7.779644      1.739256    -12.273771     14.635345   :          143 [        11         11          0 ] :       1.0000
                 6    -7.779644      1.739256     12.273771     14.635345   :          287 [        11         11          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     7.780681      1.739256    -12.273771     14.635897   :            1 [         1          0          0 ] :       1.0000
                 8     7.780681      1.739256     12.273771     14.635897   :          145 [         1          0          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    -7.779644     -7.244502    -12.273771     16.237338   :          131 [        11         10          0 ] :       1.0000
                10    -7.779644     -7.244502     12.273771     16.237338   :          275 [        11         10          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11     7.780681     -7.244502    -12.273771     16.237835   :          133 [         1         11          0 ] :       1.0000
                12     7.780681     -7.244502     12.273771     16.237835   :          277 [         1         11          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13     0.000519    -11.736381    -12.273771     16.981994   :          120 [         0         10          0 ] :       1.0000
                14     0.000519    -11.736381     12.273771     16.981994   :          264 [         0         10          1 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]   9 [O_8_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479      1.739256    -12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
                 2     3.012479      1.739256     12.273771     12.757174   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684     -2.752623    -12.273771     13.451885   :          143 [        11         11          0 ] :       1.0000
                 4    -4.767684     -2.752623     12.273771     13.451885   :          287 [        11         11          1 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684      6.231135    -12.273771     14.567200   :           11 [        11          0          0 ] :       1.0000
                 6    -4.767684      6.231135     12.273771     14.567200   :          155 [        11          0          1 ] :       1.0000
                 7     3.012479     -7.244502    -12.273771     14.567200   :          132 [         0         11          0 ] :       1.0000
                 8     3.012479     -7.244502     12.273771     14.567200   :          276 [         0         11          1 ] :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479     10.723014    -12.273771     16.574182   :           12 [         0          1          0 ] :       1.0000
                10     3.012479     10.723014     12.273771     16.574182   :          156 [         0          1          1 ] :       1.0000
                11    10.792642     -2.752623    -12.273771     16.574182   :            1 [         1          0          0 ] :       1.0000
                12    10.792642     -2.752623     12.273771     16.574182   :          145 [         1          0          1 ] :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642      6.231135    -12.273771     17.491530   :           13 [         1          1          0 ] :       1.0000
                14    10.792642      6.231135     12.273771     17.491530   :          157 [         1          1          1 ] :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846      1.739256    -12.273771     17.638563   :          142 [        10         11          0 ] :       1.0000
                16   -12.547846      1.739256     12.273771     17.638563   :          286 [        10         11          1 ] :       1.0000
                17    -4.767684    -11.736381    -12.273771     17.638563   :          131 [        11         10          0 ] :       1.0000
                18    -4.767684    -11.736381     12.273771     17.638563   :          275 [        11         10          1 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.383582      1.376761    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2    -2.383582      1.376761     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396580     -3.115118    -12.273771     13.764901   :            1 [         1          0          0 ] :       1.0000
                 4     5.396580     -3.115118     12.273771     13.764901   :          145 [         1          0          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -2.383582     -7.606997    -12.273771     14.635345   :          132 [         0         11          0 ] :       1.0000
                 6    -2.383582     -7.606997     12.273771     14.635345   :          276 [         0         11          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     5.396580      5.868640    -12.273771     14.635897   :           13 [         1          1          0 ] :       1.0000
                 8     5.396580      5.868640     12.273771     14.635897   :          157 [         1          1          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9   -10.163745     -3.115118    -12.273771     16.237338   :          143 [        11         11          0 ] :       1.0000
                10   -10.163745     -3.115118     12.273771     16.237338   :          287 [        11         11          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11    -2.383582     10.360519    -12.273771     16.237835   :           12 [         0          1          0 ] :       1.0000
                12    -2.383582     10.360519     12.273771     16.237835   :          156 [         0          1          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13   -10.163745      5.868640    -12.273771     16.981994   :           11 [        11          0          0 ] :       1.0000
                14   -10.163745      5.868640     12.273771     16.981994   :          155 [        11          0          1 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  11 [O_10_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.767165     -0.000000      0.000000      4.767165   :          143 [        11         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2     3.012998     -4.491879      0.000000      5.408801   :          132 [         0         11          0 ] :       1.0000
                 3     3.012998      4.491879      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.767165     -8.983758      0.000000     10.170239   :          131 [        11         10          0 ] :       1.0000
                 5    -4.767165      8.983758      0.000000     10.170239   :           11 [        11          0          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    10.793160      0.000000      0.000000     10.793160   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.547328     -4.491879      0.000000     13.327131   :          130 [        10         10          0 ] :       1.0000
                 8   -12.547328      4.491879      0.000000     13.327131   :          142 [        10         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9     3.012998    -13.475637      0.000000     13.808365   :          120 [         0         10          0 ] :       1.0000
                10     3.012998     13.475637      0.000000     13.808365   :           12 [         0          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    10.793160     -8.983758      0.000000     14.042799   :          133 [         1         11          0 ] :       1.0000
                12    10.793160      8.983758      0.000000     14.042799   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  12 [O_11_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  13 [O_12_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383582     -4.128486      0.000000      4.767165   :          132 [         0         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383582      4.855272      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
                 3     5.396580      0.363393      0.000000      5.408801   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.163745      0.363393      0.000000     10.170239   :          143 [        11         11          0 ] :       1.0000
                 5     5.396580     -8.620365      0.000000     10.170239   :          133 [         1         11          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396580      9.347151      0.000000     10.793160   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.163745     -8.620365      0.000000     13.327131   :          131 [        11         10          0 ] :       1.0000
                 8    -2.383582    -13.112244      0.000000     13.327131   :          120 [         0         10          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.163745      9.347151      0.000000     13.808365   :           11 [        11          0          0 ] :       1.0000
                10    13.176743     -4.128486      0.000000     13.808365   :            2 [         2          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383582     13.839030      0.000000     14.042799   :           12 [         0          1          0 ] :       1.0000
                12    13.176743      4.855272      0.000000     14.042799   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739555     -4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752324     -4.091257      7.156557   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244203     -4.091257      8.714501   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231434     -4.091257      9.081398   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752324     -4.091257     11.485827   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723313     -4.091257     11.766626   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231434     -4.091257     12.774181   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736082     -4.091257     13.467615   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739555     -4.091257     13.707878   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244203     -4.091257     15.406438   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736082     -4.091257     16.189026   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.215192     -4.091257     16.587438   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.227961     -4.091257     16.935488   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723313     -4.091257     17.316735   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419610     -2.752324     -4.091257      4.948711   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.419610      6.231434     -4.091257      7.466273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360553      1.739555     -4.091257      8.598963   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     8.199773      1.739555     -4.091257      9.327417   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.360553     -7.244203     -4.091257     11.108312   :          131 [        11         10          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199773     -7.244203     -4.091257     11.681316   :          133 [         1         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.419610    -11.736082     -4.091257     12.435838   :          120 [         0         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.360553     10.723313     -4.091257     13.634719   :           11 [        11          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     8.199773     10.723313     -4.091257     14.105463   :           13 [         1          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.419610     15.215192     -4.091257     15.761235   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.140715     -2.752324     -4.091257     15.923408   :          130 [        10         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.979935     -2.752324     -4.091257     16.723397   :            2 [         2          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.140715      6.231434     -4.091257     16.876327   :          142 [        10         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979935      6.231434     -4.091257     17.633136   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193      1.376162     -4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970     -3.115717     -4.091257      7.156557   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970      5.868041     -4.091257      8.714501   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193     -7.607596     -4.091257      9.081398   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193     10.359920     -4.091257     11.485827   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355     -3.115717     -4.091257     11.766626   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355      5.868041     -4.091257     12.774181   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133      1.376162     -4.091257     13.467615   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970    -12.099475     -4.091257     13.707878   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133     -7.607596     -4.091257     15.406438   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970     14.851799     -4.091257     16.189026   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355    -12.099475     -4.091257     16.587438   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133     10.359920     -4.091257     16.935488   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193    -16.591354     -4.091257     17.316735   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419091      0.000299      8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.361071     -4.491580      8.182514     11.887523   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361071      4.492178      8.182514     11.887749   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     0.419091     -8.983459      8.182514     12.158606   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     0.419091      8.984057      8.182514     12.159049   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199254     -4.491580      8.182514     12.423993   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     8.199254      4.492178      8.182514     12.424209   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.419091      0.000299    -16.365028     16.370394   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.141234      0.000299      8.182514     17.210767   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.361071    -13.475338      8.182514     17.398955   :          131 [        11         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.361071     13.475936      8.182514     17.399419   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     8.199254    -13.475338      8.182514     17.769807   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     8.199254     13.475936      8.182514     17.770261   :           25 [         1          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979417      0.000299      8.182514     17.952585   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  18 [O_17_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.592869     -4.491580      8.182514      9.687662   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.592869      4.492178      8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187294      0.000299      8.182514      9.688217   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373032      0.000299      8.182514     13.211863   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187294     -8.983459      8.182514     13.212270   :          133 [         1         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187294      8.984057      8.182514     13.212677   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373032     -8.983459      8.182514     15.976728   :          131 [        11         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.592869    -13.475338      8.182514     15.976897   :          120 [         0         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373032      8.984057      8.182514     15.977065   :           11 [        11          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.592869     13.475936      8.182514     15.977402   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    12.967456     -4.491580      8.182514     15.977570   :            2 [         2          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    12.967456      4.492178      8.182514     15.977739   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.592869     -4.491580    -16.365028     17.167161   :         1716 [         0         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.592869      4.492178    -16.365028     17.167317   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.187294      0.000299    -16.365028     17.167474   :         1585 [         1          0         11 ] :       1.0000
center             center            number of pairs
 12 [O_11_2py]  19 [O_18_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.976970      0.362794      8.182514      9.584122   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.803193     -4.129085      8.182514      9.584402   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.803193      4.854673      8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.976970     -8.620964      8.182514     12.885837   :          131 [        11         10          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.976970      9.346552      8.182514     13.382145   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583355      0.362794      8.182514     13.382547   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757133     -4.129085      8.182514     15.708193   :          130 [        10         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.803193    -13.112843      8.182514     15.708535   :          120 [         0         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757133      4.854673      8.182514     15.914328   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.583355     -8.620964      8.182514     15.914835   :          133 [         1         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.803193     13.838431      8.182514     16.319118   :           12 [         0          1          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.583355      9.346552      8.182514     16.319283   :           13 [         1          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970      0.362794    -16.365028     17.108945   :         1727 [        11         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193     -4.129085    -16.365028     17.109102   :         1716 [         0         11         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.803193      4.854673    -16.365028     17.298552   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]   1 [Cr 3dxy]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739555      1.580534      3.499971   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752324      1.580534      6.080790   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244203      1.580534      7.855076   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231434      1.580534      8.260236   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752324      1.580534     10.848222   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723313      1.580534     11.145097   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231434      1.580534     12.204073   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736082      1.580534     12.928122   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739555      1.580534     13.178225   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244203      1.580534     14.937136   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736082      1.580534     15.743070   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.215192      1.580534     16.152486   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.227961      1.580534     16.509708   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723313      1.580534     16.900562   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933      1.376012      4.091257      5.146672   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229     -3.115867      4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229      5.867891      4.091257      8.714548   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933     -7.607746      4.091257      9.081443   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933     10.359770      4.091257     11.485628   :           23 [        11          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096     -3.115867      4.091257     11.766432   :          142 [        10         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096      5.867891      4.091257     12.773897   :           10 [        10          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392      1.376012      4.091257     13.467845   :           13 [         1          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229    -12.099625      4.091257     13.708104   :          132 [         0         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392     -7.607746      4.091257     15.406727   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229     14.851649      4.091257     16.188968   :           24 [         0          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096    -12.099625      4.091257     16.587381   :          130 [        10         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392     10.359770      4.091257     16.935592   :           25 [         1          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933    -16.591504      4.091257     17.316836   :          131 [        11         10          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -3.115867      4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      5.867891      4.091257      7.156427   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      1.376012      4.091257      8.714702   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      1.376012      4.091257      9.081147   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -7.607746      4.091257     11.486097   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -7.607746      4.091257     11.766547   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546    -12.099625      4.091257     12.774318   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617     10.359770      4.091257     13.467645   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708     10.359770      4.091257     13.707613   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546     14.851649      4.091257     15.406290   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -3.115867      4.091257     16.189300   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -3.115867      4.091257     16.587219   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780      5.867891      4.091257     16.935671   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871      5.867891      4.091257     17.316448   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.013068      4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -3.478811      4.091257      7.466133   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775      5.504947      4.091257      8.599155   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388     -7.970690      4.091257      9.327161   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388      9.996826      4.091257     11.108581   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550     -3.478811      4.091257     11.681226   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      5.504947      4.091257     12.435971   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938      1.013068      4.091257     13.634741   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775    -12.462569      4.091257     14.105199   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.970690      4.091257     15.761083   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775     14.488705      4.091257     15.923681   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550    -12.462569      4.091257     16.723174   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938      9.996826      4.091257     16.876504   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388    -16.954448      4.091257     17.632848   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -0.363243     -8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      8.620515     -8.182514     11.887419   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      4.128636     -8.182514     11.887532   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      4.128636     -8.182514     12.158726   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -4.855122     -8.182514     12.158947   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -4.855122     -8.182514     12.424218   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     -9.347001     -8.182514     12.424326   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209546     -0.363243     16.365028     16.370400   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570617     13.112394     -8.182514     17.210539   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.989708     13.112394     -8.182514     17.398961   :           25 [         1          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -0.363243     -8.182514     17.399193   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -0.363243     -8.182514     17.770040   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570617    -13.838880     -8.182514     17.770267   :          131 [        11         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989708    -13.838880     -8.182514     17.952816   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]   6 [O_5_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802933      4.128636     -8.182514      9.584133   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977229     -0.363243     -8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802933     -4.855122     -8.182514      9.918779   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977229      8.620515     -8.182514     12.885636   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.583096     -0.363243     -8.182514     13.382354   :          142 [        10         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977229     -9.347001     -8.182514     13.382555   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802933     13.112394     -8.182514     15.708114   :           23 [        11          1          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757392      4.128636     -8.182514     15.708285   :           13 [         1          1          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.583096      8.620515     -8.182514     15.914419   :           10 [        10          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.757392     -4.855122     -8.182514     15.914673   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.583096     -9.347001     -8.182514     16.319372   :          130 [        10         10          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802933    -13.838880     -8.182514     16.319454   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802933      4.128636     16.365028     17.108951   :          155 [        11          0          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     4.977229     -0.363243     16.365028     17.109030   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802933     -4.855122     16.365028     17.298636   :          287 [        11         11          1 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]   7 [O_6_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      4.491580     -8.182514      9.687801   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -0.000299     -8.182514      9.687940   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -4.492178     -8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      8.983459     -8.182514     13.212066   :           23 [        11          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550     -0.000299     -8.182514     13.212270   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -8.984057     -8.182514     13.212474   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388     13.475338     -8.182514     15.976981   :           24 [         0          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550      8.983459     -8.182514     15.977065   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938      4.491580     -8.182514     15.977149   :           10 [        10          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938     -4.492178     -8.182514     15.977318   :          142 [        10         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -8.984057     -8.182514     15.977402   :            1 [         1          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388    -13.475936     -8.182514     15.977486   :          132 [         0         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388      4.491580     16.365028     17.167239   :          156 [         0          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775     -0.000299     16.365028     17.167317   :          155 [        11          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     -4.492178     16.365028     17.167396   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.384101      1.375863    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2     2.384101      1.375863     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396061     -3.116016    -12.273771     13.764901   :          143 [        11         11          0 ] :       1.0000
                 4    -5.396061     -3.116016     12.273771     13.764901   :          287 [        11         11          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -5.396061      5.867742    -12.273771     14.635345   :           11 [        11          0          0 ] :       1.0000
                 6    -5.396061      5.867742     12.273771     14.635345   :          155 [        11          0          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     2.384101     -7.607895    -12.273771     14.635897   :          132 [         0         11          0 ] :       1.0000
                 8     2.384101     -7.607895     12.273771     14.635897   :          276 [         0         11          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9     2.384101     10.359621    -12.273771     16.237338   :           12 [         0          1          0 ] :       1.0000
                10     2.384101     10.359621     12.273771     16.237338   :          156 [         0          1          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11    10.164264     -3.116016    -12.273771     16.237835   :            1 [         1          0          0 ] :       1.0000
                12    10.164264     -3.116016     12.273771     16.237835   :          145 [         1          0          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13    10.164264      5.867742    -12.273771     16.981994   :           13 [         1          1          0 ] :       1.0000
                14    10.164264      5.867742     12.273771     16.981994   :          157 [         1          1          1 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.384101      1.375863    -12.273771     12.578648   :           11 [        11          0          0 ] :       1.0000
                 2    -2.384101      1.375863     12.273771     12.578648   :          155 [        11          0          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396061     -3.116016    -12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
                 4     5.396061     -3.116016     12.273771     13.764901   :          144 [         0          0          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     5.396061      5.867742    -12.273771     14.635345   :           12 [         0          1          0 ] :       1.0000
                 6     5.396061      5.867742     12.273771     14.635345   :          156 [         0          1          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -2.384101     -7.607895    -12.273771     14.635897   :          143 [        11         11          0 ] :       1.0000
                 8    -2.384101     -7.607895     12.273771     14.635897   :          287 [        11         11          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    -2.384101     10.359621    -12.273771     16.237338   :           23 [        11          1          0 ] :       1.0000
                10    -2.384101     10.359621     12.273771     16.237338   :          167 [        11          1          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11   -10.164264     -3.116016    -12.273771     16.237835   :          142 [        10         11          0 ] :       1.0000
                12   -10.164264     -3.116016     12.273771     16.237835   :          286 [        10         11          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13   -10.164264      5.867742    -12.273771     16.981994   :           10 [        10          0          0 ] :       1.0000
                14   -10.164264      5.867742     12.273771     16.981994   :          154 [        10          0          1 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  10 [O_9_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000     -3.478511    -12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
                 2     0.000000     -3.478511     12.273771     12.757174   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000      5.505247    -12.273771     13.451885   :           12 [         0          1          0 ] :       1.0000
                 4     0.000000      5.505247     12.273771     13.451885   :          156 [         0          1          1 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163      1.013368    -12.273771     14.567200   :           11 [        11          0          0 ] :       1.0000
                 6    -7.780163      1.013368     12.273771     14.567200   :          155 [        11          0          1 ] :       1.0000
                 7     7.780163      1.013368    -12.273771     14.567200   :           13 [         1          1          0 ] :       1.0000
                 8     7.780163      1.013368     12.273771     14.567200   :          157 [         1          1          1 ] :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163     -7.970390    -12.273771     16.574182   :          143 [        11         11          0 ] :       1.0000
                10    -7.780163     -7.970390     12.273771     16.574182   :          287 [        11         11          1 ] :       1.0000
                11     7.780163     -7.970390    -12.273771     16.574182   :            1 [         1          0          0 ] :       1.0000
                12     7.780163     -7.970390     12.273771     16.574182   :          145 [         1          0          1 ] :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000    -12.462269    -12.273771     17.491530   :          132 [         0         11          0 ] :       1.0000
                14     0.000000    -12.462269     12.273771     17.491530   :          276 [         0         11          1 ] :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163      9.997126    -12.273771     17.638563   :           23 [        11          1          0 ] :       1.0000
                16    -7.780163      9.997126     12.273771     17.638563   :          167 [        11          1          1 ] :       1.0000
                17     7.780163      9.997126    -12.273771     17.638563   :           25 [         1          2          0 ] :       1.0000
                18     7.780163      9.997126     12.273771     17.638563   :          169 [         1          2          1 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  11 [O_10_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383582      4.128486      0.000000      4.767165   :           11 [        11          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383582     -4.855272      0.000000      5.408801   :          143 [        11         11          0 ] :       1.0000
                 3     5.396580     -0.363393      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.163745     -0.363393      0.000000     10.170239   :          142 [        10         11          0 ] :       1.0000
                 5     5.396580      8.620365      0.000000     10.170239   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396580     -9.347151      0.000000     10.793160   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.163745      8.620365      0.000000     13.327131   :           10 [        10          0          0 ] :       1.0000
                 8    -2.383582     13.112244      0.000000     13.327131   :           23 [        11          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.163745     -9.347151      0.000000     13.808365   :          130 [        10         10          0 ] :       1.0000
                10    13.176743      4.128486      0.000000     13.808365   :           13 [         1          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383582    -13.839030      0.000000     14.042799   :          131 [        11         10          0 ] :       1.0000
                12    13.176743     -4.855272      0.000000     14.042799   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  12 [O_11_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383582      4.128486      0.000000      4.767165   :           12 [         0          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396580     -0.363393      0.000000      5.408801   :           11 [        11          0          0 ] :       1.0000
                 3     2.383582     -4.855272      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396580      8.620365      0.000000     10.170239   :           23 [        11          1          0 ] :       1.0000
                 5    10.163745     -0.363393      0.000000     10.170239   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396580     -9.347151      0.000000     10.793160   :          143 [        11         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383582     13.112244      0.000000     13.327131   :           24 [         0          2          0 ] :       1.0000
                 8    10.163745      8.620365      0.000000     13.327131   :           25 [         1          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176743      4.128486      0.000000     13.808365   :           10 [        10          0          0 ] :       1.0000
                10    10.163745     -9.347151      0.000000     13.808365   :            1 [         1          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176743     -4.855272      0.000000     14.042799   :          142 [        10         11          0 ] :       1.0000
                12     2.383582    -13.839030      0.000000     14.042799   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  13 [O_12_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -3.115717     -4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805      5.868041     -4.091257      7.156557   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358      1.376162     -4.091257      8.714501   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968      1.376162     -4.091257      9.081398   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358     -7.607596     -4.091257     11.485827   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968     -7.607596     -4.091257     11.766626   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805    -12.099475     -4.091257     12.774181   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358     10.359920     -4.091257     13.467615   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968     10.359920     -4.091257     13.707878   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805     14.851799     -4.091257     15.406438   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520     -3.115717     -4.091257     16.189026   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130     -3.115717     -4.091257     16.587438   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520      5.868041     -4.091257     16.935488   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130      5.868041     -4.091257     17.316735   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193      1.376162     -4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970     -3.115717     -4.091257      7.156557   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970      5.868041     -4.091257      8.714501   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193     -7.607596     -4.091257      9.081398   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193     10.359920     -4.091257     11.485827   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355     -3.115717     -4.091257     11.766626   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355      5.868041     -4.091257     12.774181   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133      1.376162     -4.091257     13.467615   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970    -12.099475     -4.091257     13.707878   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133     -7.607596     -4.091257     15.406438   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970     14.851799     -4.091257     16.189026   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355    -12.099475     -4.091257     16.587438   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133     10.359920     -4.091257     16.935488   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193    -16.591354     -4.091257     17.316735   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.012769     -4.091257      4.948711   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -3.479110     -4.091257      7.466273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775      5.504648     -4.091257      8.598963   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388     -7.970989     -4.091257      9.327417   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388      9.996527     -4.091257     11.108312   :           23 [        11          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550     -3.479110     -4.091257     11.681316   :          142 [        10         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      5.504648     -4.091257     12.435838   :           10 [        10          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938      1.012769     -4.091257     13.634719   :           13 [         1          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775    -12.462868     -4.091257     14.105463   :          132 [         0         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.970989     -4.091257     15.761235   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775     14.488406     -4.091257     15.923408   :           24 [         0          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550    -12.462868     -4.091257     16.723397   :          130 [        10         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938      9.996527     -4.091257     16.876327   :           25 [         1          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388    -16.954747     -4.091257     17.633136   :          131 [        11         10          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  17 [O_16_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674      4.128785      8.182514      9.584122   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489     -0.363094      8.182514      9.584402   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802674     -4.854973      8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977489      8.620664      8.182514     12.885837   :           23 [        11          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.582837     -0.363094      8.182514     13.382145   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489     -9.346852      8.182514     13.382547   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674     13.112543      8.182514     15.708193   :           24 [         0          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757651      4.128785      8.182514     15.708535   :           10 [        10          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.582837      8.620664      8.182514     15.914328   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757651     -4.854973      8.182514     15.914835   :          142 [        10         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837     -9.346852      8.182514     16.319118   :            1 [         1          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.802674    -13.838731      8.182514     16.319283   :          132 [         0         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.802674      4.128785    -16.365028     17.108945   :         1596 [         0          1         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977489     -0.363094    -16.365028     17.109102   :         1595 [        11          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.802674     -4.854973    -16.365028     17.298552   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -0.363094      8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      8.620664      8.182514     11.887523   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      4.128785      8.182514     11.887749   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      4.128785      8.182514     12.158606   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -4.854973      8.182514     12.159049   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -4.854973      8.182514     12.423993   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     -9.346852      8.182514     12.424209   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209286     -0.363094    -16.365028     16.370394   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570876     13.112543      8.182514     17.210767   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989449     13.112543      8.182514     17.398955   :           23 [        11          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -0.363094      8.182514     17.399419   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -0.363094      8.182514     17.769807   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     7.570876    -13.838731      8.182514     17.770261   :          133 [         1         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989449    -13.838731      8.182514     17.952585   :          131 [        11         10          0 ] :       1.0000
center             center            number of pairs
 13 [O_12_2py]  19 [O_18_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388      4.491280      8.182514      9.687662   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775     -0.000599      8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388     -4.492478      8.182514      9.688217   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775      8.983159      8.182514     13.211863   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550     -0.000599      8.182514     13.212270   :          142 [        10         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775     -8.984357      8.182514     13.212677   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388     13.475038      8.182514     15.976728   :           23 [        11          1          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550      8.983159      8.182514     15.976897   :           10 [        10          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938      4.491280      8.182514     15.977065   :           13 [         1          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938     -4.492478      8.182514     15.977402   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550     -8.984357      8.182514     15.977570   :          130 [        10         10          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388    -13.476236      8.182514     15.977739   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388      4.491280    -16.365028     17.167161   :         1595 [        11          0         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775     -0.000599    -16.365028     17.167317   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388     -4.492478    -16.365028     17.167474   :         1727 [        11         11         11 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]   1 [Cr 3dxy]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193      1.376162      5.671791      6.474637   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970     -3.115717      5.671791      8.163770   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970      5.868041      5.671791      9.558941   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193     -7.607596      5.671791      9.894576   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193     10.359920      5.671791     12.138989   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355     -3.115717      5.671791     12.405012   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355      5.868041      5.671791     13.364525   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133      1.376162      5.671791     14.028809   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970    -12.099475      5.671791     14.259619   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133     -7.607596      5.671791     15.899345   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970     14.851799      5.671791     16.658793   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355    -12.099475      5.671791     17.046229   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133     10.359920      5.671791     17.385097   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193    -16.591354      5.671791     17.756693   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]   2 [O_1_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593128      4.491729      8.182514      9.687801   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593128     -4.492029      8.182514      9.687940   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187034     -0.000150      8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373291     -0.000150      8.182514     13.212066   :          142 [        10         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187034      8.983608      8.182514     13.212270   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187034     -8.983908      8.182514     13.212474   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373291      8.983608      8.182514     15.976981   :           10 [        10          0          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593128     13.475487      8.182514     15.977065   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373291     -8.983908      8.182514     15.977149   :          130 [        10         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.593128    -13.475787      8.182514     15.977318   :          131 [        11         10          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    12.967197      4.491729      8.182514     15.977402   :           13 [         1          1          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    12.967197     -4.492029      8.182514     15.977486   :            1 [         1          0          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593128      4.491729    -16.365028     17.167239   :         1595 [        11          0         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593128     -4.492029    -16.365028     17.167317   :         1727 [        11         11         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.187034     -0.000150    -16.365028     17.167396   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419351     -0.000150      8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.360812      4.491729      8.182514     11.887419   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360812     -4.492029      8.182514     11.887532   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     0.419351      8.983608      8.182514     12.158726   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     0.419351     -8.983908      8.182514     12.158947   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199513      4.491729      8.182514     12.424218   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     8.199513     -4.492029      8.182514     12.424326   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.419351     -0.000150    -16.365028     16.370400   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.140975     -0.000150      8.182514     17.210539   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.360812     13.475487      8.182514     17.398961   :           23 [        11          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.360812    -13.475787      8.182514     17.399193   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     8.199513     13.475487      8.182514     17.770040   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     8.199513    -13.475787      8.182514     17.770267   :          133 [         1         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979676     -0.000150      8.182514     17.952816   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]   4 [O_3_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.976970     -0.363094      8.182514      9.584133   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.803193      4.128785      8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.803193     -4.854973      8.182514      9.918779   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.976970      8.620664      8.182514     12.885636   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.976970     -9.346852      8.182514     13.382354   :          131 [        11         10          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583355     -0.363094      8.182514     13.382555   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757133      4.128785      8.182514     15.708114   :          142 [        10         11          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.803193     13.112543      8.182514     15.708285   :           12 [         0          1          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757133     -4.854973      8.182514     15.914419   :          130 [        10         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.583355      8.620664      8.182514     15.914673   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.803193    -13.838731      8.182514     16.319372   :          120 [         0         10          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.583355     -9.346852      8.182514     16.319454   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970     -0.363094    -16.365028     17.108951   :         1727 [        11         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193      4.128785    -16.365028     17.109030   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.803193     -4.854973    -16.365028     17.298636   :         1716 [         0         11         11 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419351      2.752474     -4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.419351     -6.231284     -4.091257      7.466133   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360812     -1.739405     -4.091257      8.599155   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     8.199513     -1.739405     -4.091257      9.327161   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.360812      7.244353     -4.091257     11.108581   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199513      7.244353     -4.091257     11.681226   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.419351     11.736232     -4.091257     12.435971   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.360812    -10.723163     -4.091257     13.634741   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     8.199513    -10.723163     -4.091257     14.105199   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.419351    -15.215042     -4.091257     15.761083   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.140975      2.752474     -4.091257     15.923681   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.979676      2.752474     -4.091257     16.723174   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.140975     -6.231284     -4.091257     16.876504   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979676     -6.231284     -4.091257     17.632848   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593128     -1.739405     -4.091257      5.146672   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.187034      2.752474     -4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593128      7.244353     -4.091257      8.714548   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.187034     -6.231284     -4.091257      9.081443   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373291      2.752474     -4.091257     11.485628   :          142 [        10         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593128    -10.723163     -4.091257     11.766432   :          131 [        11         10          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373291     -6.231284     -4.091257     12.773897   :          130 [        10         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.187034     11.736232     -4.091257     13.467845   :           12 [         0          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.967197     -1.739405     -4.091257     13.708104   :            1 [         1          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.967197      7.244353     -4.091257     15.406727   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373291     11.736232     -4.091257     16.188968   :           10 [        10          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.187034    -15.215042     -4.091257     16.587381   :          120 [         0         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593128     16.228111     -4.091257     16.935592   :           23 [        11          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.967197    -10.723163     -4.091257     17.316836   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193     -1.376461     -4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970      3.115418     -4.091257      7.156427   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970     -5.868340     -4.091257      8.714702   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193      7.607297     -4.091257      9.081147   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193    -10.360219     -4.091257     11.486097   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355      3.115418     -4.091257     11.766547   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355     -5.868340     -4.091257     12.774318   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133     -1.376461     -4.091257     13.467645   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970     12.099176     -4.091257     13.707613   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133      7.607297     -4.091257     15.406290   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970    -14.852098     -4.091257     16.189300   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355     12.099176     -4.091257     16.587219   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133    -10.360219     -4.091257     16.935671   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193     16.591055     -4.091257     17.316448   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]   8 [O_7_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186256     -0.000299     -8.182514      9.687662   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593906      4.491580     -8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593906     -4.492178     -8.182514      9.688217   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186256      8.983459     -8.182514     13.211863   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186256     -8.984057     -8.182514     13.212270   :          131 [        11         10          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.374069     -0.000299     -8.182514     13.212677   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966419      4.491580     -8.182514     15.976728   :          142 [        10         11          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966419     -4.492178     -8.182514     15.976897   :          130 [        10         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593906     13.475338     -8.182514     15.977065   :           12 [         0          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.374069      8.983459     -8.182514     15.977402   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.593906    -13.475936     -8.182514     15.977570   :          120 [         0         10          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.374069     -8.984057     -8.182514     15.977739   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186256     -0.000299     16.365028     17.167161   :          287 [        11         11          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593906      4.491580     16.365028     17.167317   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593906     -4.492178     16.365028     17.167474   :          276 [         0         11          1 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]   9 [O_8_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174296      4.491580     -8.182514      9.584122   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174296     -4.492178     -8.182514      9.584402   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.605867     -0.000299     -8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954459     -0.000299     -8.182514     12.885837   :          142 [        10         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.605867      8.983459     -8.182514     13.382145   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.605867     -8.984057     -8.182514     13.382547   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954459      8.983459     -8.182514     15.708193   :           10 [        10          0          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954459     -8.984057     -8.182514     15.708535   :          130 [        10         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174296     13.475338     -8.182514     15.914328   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174296    -13.475936     -8.182514     15.914835   :          131 [        11         10          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    13.386029      4.491580     -8.182514     16.319118   :           13 [         1          1          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    13.386029     -4.492178     -8.182514     16.319283   :            1 [         1          0          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174296      4.491580     16.365028     17.108945   :          155 [        11          0          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174296     -4.492178     16.365028     17.109102   :          287 [        11         11          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.605867     -0.000299     16.365028     17.298552   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -0.362794     -8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570358      4.129085     -8.182514     11.887523   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209805      8.620964     -8.182514     11.887749   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570358     -4.854673     -8.182514     12.158606   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989968      4.129085     -8.182514     12.159049   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209805     -9.346552     -8.182514     12.423993   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989968     -4.854673     -8.182514     12.424209   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209805     -0.362794     16.365028     16.370394   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570358     13.112843     -8.182514     17.210767   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350520     -0.362794     -8.182514     17.398955   :          142 [        10         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.989968     13.112843     -8.182514     17.399419   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570358    -13.838431     -8.182514     17.769807   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.770130     -0.362794     -8.182514     17.770261   :           14 [         2          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989968    -13.838431     -8.182514     17.952585   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.173777     -1.739555      4.091257      4.948711   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.606385      2.752324      4.091257      7.466273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.173777      7.244203      4.091257      8.598963   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.606385     -6.231434      4.091257      9.327417   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.953940      2.752324      4.091257     11.108312   :          142 [        10         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.173777    -10.723313      4.091257     11.681316   :          131 [        11         10          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.953940     -6.231434      4.091257     12.435838   :          130 [        10         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.606385     11.736082      4.091257     13.634719   :           12 [         0          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    13.386548     -1.739555      4.091257     14.105463   :            1 [         1          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    13.386548      7.244203      4.091257     15.761235   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -9.953940     11.736082      4.091257     15.923408   :           10 [        10          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.606385    -15.215192      4.091257     16.723397   :          120 [         0         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.173777     16.227961      4.091257     16.876327   :           23 [        11          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    13.386548    -10.723313      4.091257     17.633136   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739555      4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752324      4.091257      7.156557   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244203      4.091257      8.714501   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231434      4.091257      9.081398   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752324      4.091257     11.485827   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723313      4.091257     11.766626   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231434      4.091257     12.774181   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736082      4.091257     13.467615   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739555      4.091257     13.707878   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244203      4.091257     15.406438   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736082      4.091257     16.189026   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.215192      4.091257     16.587438   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.227961      4.091257     16.935488   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723313      4.091257     17.316735   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      3.115717      4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805     -5.868041      4.091257      7.156557   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358     -1.376162      4.091257      8.714501   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968     -1.376162      4.091257      9.081398   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358      7.607596      4.091257     11.485827   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968      7.607596      4.091257     11.766626   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805     12.099475      4.091257     12.774181   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358    -10.359920      4.091257     13.467615   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968    -10.359920      4.091257     13.707878   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805    -14.851799      4.091257     15.406438   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520      3.115717      4.091257     16.189026   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130      3.115717      4.091257     16.587438   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520     -5.868041      4.091257     16.935488   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130     -5.868041      4.091257     17.316735   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  14 [O_13_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  15 [O_14_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.767165     -0.000000      0.000000      4.767165   :          143 [        11         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2     3.012998     -4.491879      0.000000      5.408801   :          132 [         0         11          0 ] :       1.0000
                 3     3.012998      4.491879      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.767165     -8.983758      0.000000     10.170239   :          131 [        11         10          0 ] :       1.0000
                 5    -4.767165      8.983758      0.000000     10.170239   :           11 [        11          0          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    10.793160      0.000000      0.000000     10.793160   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.547328     -4.491879      0.000000     13.327131   :          130 [        10         10          0 ] :       1.0000
                 8   -12.547328      4.491879      0.000000     13.327131   :          142 [        10         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9     3.012998    -13.475637      0.000000     13.808365   :          120 [         0         10          0 ] :       1.0000
                10     3.012998     13.475637      0.000000     13.808365   :           12 [         0          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    10.793160     -8.983758      0.000000     14.042799   :          133 [         1         11          0 ] :       1.0000
                12    10.793160      8.983758      0.000000     14.042799   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  16 [O_15_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383582      4.128486      0.000000      4.767165   :           11 [        11          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383582     -4.855272      0.000000      5.408801   :          143 [        11         11          0 ] :       1.0000
                 3     5.396580     -0.363393      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.163745     -0.363393      0.000000     10.170239   :          142 [        10         11          0 ] :       1.0000
                 5     5.396580      8.620365      0.000000     10.170239   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396580     -9.347151      0.000000     10.793160   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.163745      8.620365      0.000000     13.327131   :           10 [        10          0          0 ] :       1.0000
                 8    -2.383582     13.112244      0.000000     13.327131   :           23 [        11          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.163745     -9.347151      0.000000     13.808365   :          130 [        10         10          0 ] :       1.0000
                10    13.176743      4.128486      0.000000     13.808365   :           13 [         1          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383582    -13.839030      0.000000     14.042799   :          131 [        11         10          0 ] :       1.0000
                12    13.176743     -4.855272      0.000000     14.042799   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  17 [O_16_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479     -1.739256    -12.273771     12.757174   :         1584 [         0          0         11 ] :       1.0000
                 2     3.012479     -1.739256     12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684      2.752623    -12.273771     13.451885   :         1595 [        11          0         11 ] :       1.0000
                 4    -4.767684      2.752623     12.273771     13.451885   :           11 [        11          0          0 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684     -6.231135    -12.273771     14.567200   :         1727 [        11         11         11 ] :       1.0000
                 6    -4.767684     -6.231135     12.273771     14.567200   :          143 [        11         11          0 ] :       1.0000
                 7     3.012479      7.244502    -12.273771     14.567200   :         1596 [         0          1         11 ] :       1.0000
                 8     3.012479      7.244502     12.273771     14.567200   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479    -10.723014    -12.273771     16.574182   :         1716 [         0         11         11 ] :       1.0000
                10     3.012479    -10.723014     12.273771     16.574182   :          132 [         0         11          0 ] :       1.0000
                11    10.792642      2.752623    -12.273771     16.574182   :         1597 [         1          1         11 ] :       1.0000
                12    10.792642      2.752623     12.273771     16.574182   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642     -6.231135    -12.273771     17.491530   :         1585 [         1          0         11 ] :       1.0000
                14    10.792642     -6.231135     12.273771     17.491530   :            1 [         1          0          0 ] :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846     -1.739256    -12.273771     17.638563   :         1726 [        10         11         11 ] :       1.0000
                16   -12.547846     -1.739256     12.273771     17.638563   :          142 [        10         11          0 ] :       1.0000
                17    -4.767684     11.736381    -12.273771     17.638563   :         1607 [        11          1         11 ] :       1.0000
                18    -4.767684     11.736381     12.273771     17.638563   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     0.000519      2.752623    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2     0.000519      2.752623     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     0.000519     -6.231135    -12.273771     13.764901   :         1716 [         0         11         11 ] :       1.0000
                 4     0.000519     -6.231135     12.273771     13.764901   :          132 [         0         11          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -7.779644     -1.739256    -12.273771     14.635345   :         1727 [        11         11         11 ] :       1.0000
                 6    -7.779644     -1.739256     12.273771     14.635345   :          143 [        11         11          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     7.780681     -1.739256    -12.273771     14.635897   :         1585 [         1          0         11 ] :       1.0000
                 8     7.780681     -1.739256     12.273771     14.635897   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    -7.779644      7.244502    -12.273771     16.237338   :         1595 [        11          0         11 ] :       1.0000
                10    -7.779644      7.244502     12.273771     16.237338   :           11 [        11          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11     7.780681      7.244502    -12.273771     16.237835   :         1597 [         1          1         11 ] :       1.0000
                12     7.780681      7.244502     12.273771     16.237835   :           13 [         1          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13     0.000519     11.736381    -12.273771     16.981994   :         1596 [         0          1         11 ] :       1.0000
                14     0.000519     11.736381     12.273771     16.981994   :           12 [         0          1          0 ] :       1.0000
center             center            number of pairs
 14 [O_13_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.383582     -1.376761    -12.273771     12.578648   :         1727 [        11         11         11 ] :       1.0000
                 2    -2.383582     -1.376761     12.273771     12.578648   :          143 [        11         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396580      3.115118    -12.273771     13.764901   :         1584 [         0          0         11 ] :       1.0000
                 4     5.396580      3.115118     12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -2.383582      7.606997    -12.273771     14.635345   :         1595 [        11          0         11 ] :       1.0000
                 6    -2.383582      7.606997     12.273771     14.635345   :           11 [        11          0          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     5.396580     -5.868640    -12.273771     14.635897   :         1716 [         0         11         11 ] :       1.0000
                 8     5.396580     -5.868640     12.273771     14.635897   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9   -10.163745      3.115118    -12.273771     16.237338   :         1726 [        10         11         11 ] :       1.0000
                10   -10.163745      3.115118     12.273771     16.237338   :          142 [        10         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11    -2.383582    -10.360519    -12.273771     16.237835   :         1715 [        11         10         11 ] :       1.0000
                12    -2.383582    -10.360519     12.273771     16.237835   :          131 [        11         10          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13   -10.163745     -5.868640    -12.273771     16.981994   :         1714 [        10         10         11 ] :       1.0000
                14   -10.163745     -5.868640     12.273771     16.981994   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]   1 [Cr 3dxy]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -3.115717      5.671791      6.474637   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805      5.868041      5.671791      8.163770   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358      1.376162      5.671791      9.558941   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968      1.376162      5.671791      9.894576   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358     -7.607596      5.671791     12.138989   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968     -7.607596      5.671791     12.405012   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805    -12.099475      5.671791     13.364525   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358     10.359920      5.671791     14.028809   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968     10.359920      5.671791     14.259619   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805     14.851799      5.671791     15.899345   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520     -3.115717      5.671791     16.658793   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130     -3.115717      5.671791     17.046229   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520      5.868041      5.671791     17.385097   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130      5.868041      5.671791     17.756693   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]   2 [O_1_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174037      4.491729      8.182514      9.584133   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174037     -4.492029      8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.606126     -0.000150      8.182514      9.918779   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954199     -0.000150      8.182514     12.885636   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.606126      8.983608      8.182514     13.382354   :           23 [        11          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.606126     -8.983908      8.182514     13.382555   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954199      8.983608      8.182514     15.708114   :           25 [         1          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954199     -8.983908      8.182514     15.708285   :            1 [         1          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174037     13.475487      8.182514     15.914419   :           24 [         0          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.174037    -13.475787      8.182514     15.914673   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -13.386289      4.491729      8.182514     16.319372   :           10 [        10          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -13.386289     -4.492029      8.182514     16.319454   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.174037      4.491729    -16.365028     17.108951   :         1596 [         0          1         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.174037     -4.492029    -16.365028     17.109030   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.606126     -0.000150    -16.365028     17.298636   :         1595 [        11          0         11 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]   3 [O_2_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186516     -0.000150      8.182514      9.687801   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593647      4.491729      8.182514      9.687940   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593647     -4.492029      8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186516      8.983608      8.182514     13.212066   :           25 [         1          2          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186516     -8.983908      8.182514     13.212270   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.373810     -0.000150      8.182514     13.212474   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966678      4.491729      8.182514     15.976981   :           26 [         2          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966678     -4.492029      8.182514     15.977065   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593647     13.475487      8.182514     15.977149   :           24 [         0          2          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.373810      8.983608      8.182514     15.977318   :           23 [        11          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593647    -13.475787      8.182514     15.977402   :          132 [         0         11          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.373810     -8.983908      8.182514     15.977486   :          143 [        11         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     5.186516     -0.000150    -16.365028     17.167239   :         1597 [         1          1         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593647      4.491729    -16.365028     17.167317   :         1596 [         0          1         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593647     -4.492029    -16.365028     17.167396   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -0.363094      8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570358      4.128785      8.182514     11.887419   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209805      8.620664      8.182514     11.887532   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570358     -4.854973      8.182514     12.158726   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989968      4.128785      8.182514     12.158947   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209805     -9.346852      8.182514     12.424218   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989968     -4.854973      8.182514     12.424326   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209805     -0.363094    -16.365028     16.370400   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570358     13.112543      8.182514     17.210539   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    15.350520     -0.363094      8.182514     17.398961   :           14 [         2          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989968     13.112543      8.182514     17.399193   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     7.570358    -13.838731      8.182514     17.770040   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.770130     -0.363094      8.182514     17.770267   :          142 [        10         11          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989968    -13.838731      8.182514     17.952816   :          131 [        11         10          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593647     -1.739405     -4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186516      2.752474     -4.091257      7.156427   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593647      7.244353     -4.091257      8.714702   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186516     -6.231284     -4.091257      9.081147   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373810      2.752474     -4.091257     11.486097   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593647    -10.723163     -4.091257     11.766547   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373810     -6.231284     -4.091257     12.774318   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186516     11.736232     -4.091257     13.467645   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966678     -1.739405     -4.091257     13.707613   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966678      7.244353     -4.091257     15.406290   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373810     11.736232     -4.091257     16.189300   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186516    -15.215042     -4.091257     16.587219   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593647     16.228111     -4.091257     16.935671   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966678    -10.723163     -4.091257     17.316448   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174037     -1.739405     -4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.606126      2.752474     -4.091257      7.466133   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174037      7.244353     -4.091257      8.599155   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.606126     -6.231284     -4.091257      9.327161   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954199      2.752474     -4.091257     11.108581   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174037    -10.723163     -4.091257     11.681226   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954199     -6.231284     -4.091257     12.435971   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.606126     11.736232     -4.091257     13.634741   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.386289     -1.739405     -4.091257     14.105199   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -13.386289      7.244353     -4.091257     15.761083   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     9.954199     11.736232     -4.091257     15.923681   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.606126    -15.215042     -4.091257     16.723174   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.174037     16.228111     -4.091257     16.876504   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -13.386289    -10.723163     -4.091257     17.632848   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      3.115418     -4.091257      5.146672   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805     -5.868340     -4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358     -1.376461     -4.091257      8.714548   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968     -1.376461     -4.091257      9.081443   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358      7.607297     -4.091257     11.485628   :           25 [         1          2          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968      7.607297     -4.091257     11.766432   :           23 [        11          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805     12.099176     -4.091257     12.773897   :           24 [         0          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358    -10.360219     -4.091257     13.467845   :            1 [         1          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968    -10.360219     -4.091257     13.708104   :          143 [        11         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805    -14.852098     -4.091257     15.406727   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520      3.115418     -4.091257     16.188968   :           26 [         2          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130      3.115418     -4.091257     16.587381   :           10 [        10          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520     -5.868340     -4.091257     16.935592   :           14 [         2          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130     -5.868340     -4.091257     17.316836   :          142 [        10         11          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419091     -0.000299     -8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.361071      4.491580     -8.182514     11.887523   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361071     -4.492178     -8.182514     11.887749   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.419091      8.983459     -8.182514     12.158606   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.419091     -8.984057     -8.182514     12.159049   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199254      4.491580     -8.182514     12.423993   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.199254     -4.492178     -8.182514     12.424209   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.419091     -0.000299     16.365028     16.370394   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    15.141234     -0.000299     -8.182514     17.210767   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.361071     13.475338     -8.182514     17.398955   :           25 [         1          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.361071    -13.475936     -8.182514     17.399419   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -8.199254     13.475338     -8.182514     17.769807   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -8.199254    -13.475936     -8.182514     17.770261   :          131 [        11         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979417     -0.000299     -8.182514     17.952585   :          142 [        10         11          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]   9 [O_8_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.592869      4.491580     -8.182514      9.687662   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.592869     -4.492178     -8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187294     -0.000299     -8.182514      9.688217   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373032     -0.000299     -8.182514     13.211863   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187294      8.983459     -8.182514     13.212270   :           23 [        11          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187294     -8.984057     -8.182514     13.212677   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373032      8.983459     -8.182514     15.976728   :           25 [         1          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.592869     13.475338     -8.182514     15.976897   :           24 [         0          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373032     -8.984057     -8.182514     15.977065   :            1 [         1          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.592869    -13.475936     -8.182514     15.977402   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967456      4.491580     -8.182514     15.977570   :           10 [        10          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967456     -4.492178     -8.182514     15.977739   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.592869      4.491580     16.365028     17.167161   :          156 [         0          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.592869     -4.492178     16.365028     17.167317   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187294     -0.000299     16.365028     17.167474   :          155 [        11          0          1 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  10 [O_9_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.976970     -0.362794     -8.182514      9.584122   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.803193      4.129085     -8.182514      9.584402   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.803193     -4.854673     -8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.976970      8.620964     -8.182514     12.885837   :           25 [         1          2          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     4.976970     -9.346552     -8.182514     13.382145   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583355     -0.362794     -8.182514     13.382547   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757133      4.129085     -8.182514     15.708193   :           26 [         2          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.803193     13.112843     -8.182514     15.708535   :           24 [         0          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757133     -4.854673     -8.182514     15.914328   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583355      8.620964     -8.182514     15.914835   :           23 [        11          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.803193    -13.838431     -8.182514     16.319118   :          132 [         0         11          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583355     -9.346552     -8.182514     16.319283   :          143 [        11         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970     -0.362794     16.365028     17.108945   :          157 [         1          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193      4.129085     16.365028     17.109102   :          156 [         0          1          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.803193     -4.854673     16.365028     17.298552   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739555      4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752324      4.091257      7.156557   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244203      4.091257      8.714501   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231434      4.091257      9.081398   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752324      4.091257     11.485827   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723313      4.091257     11.766626   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231434      4.091257     12.774181   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736082      4.091257     13.467615   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739555      4.091257     13.707878   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244203      4.091257     15.406438   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736082      4.091257     16.189026   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.215192      4.091257     16.587438   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.227961      4.091257     16.935488   :           24 [         0          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723313      4.091257     17.316735   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419610      2.752324      4.091257      4.948711   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.419610     -6.231434      4.091257      7.466273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360553     -1.739555      4.091257      8.598963   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.199773     -1.739555      4.091257      9.327417   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.360553      7.244203      4.091257     11.108312   :           25 [         1          2          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199773      7.244203      4.091257     11.681316   :           23 [        11          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.419610     11.736082      4.091257     12.435838   :           24 [         0          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.360553    -10.723313      4.091257     13.634719   :            1 [         1          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.199773    -10.723313      4.091257     14.105463   :          143 [        11         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.419610    -15.215192      4.091257     15.761235   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.140715      2.752324      4.091257     15.923408   :           26 [         2          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979935      2.752324      4.091257     16.723397   :           10 [        10          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.140715     -6.231434      4.091257     16.876327   :           14 [         2          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979935     -6.231434      4.091257     17.633136   :          142 [        10         11          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193     -1.376162      4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970      3.115717      4.091257      7.156557   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970     -5.868041      4.091257      8.714501   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193      7.607596      4.091257      9.081398   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193    -10.359920      4.091257     11.485827   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355      3.115717      4.091257     11.766626   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355     -5.868041      4.091257     12.774181   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133     -1.376162      4.091257     13.467615   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970     12.099475      4.091257     13.707878   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133      7.607596      4.091257     15.406438   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970    -14.851799      4.091257     16.189026   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355     12.099475      4.091257     16.587438   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133    -10.359920      4.091257     16.935488   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193     16.591354      4.091257     17.316735   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  14 [O_13_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.767165      0.000000      0.000000      4.767165   :           13 [         1          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.012998     -4.491879      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
                 3    -3.012998      4.491879      0.000000      5.408801   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4     4.767165     -8.983758      0.000000     10.170239   :            1 [         1          0          0 ] :       1.0000
                 5     4.767165      8.983758      0.000000     10.170239   :           25 [         1          2          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.793160     -0.000000      0.000000     10.793160   :           11 [        11          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7    12.547328     -4.491879      0.000000     13.327131   :           14 [         2          1          0 ] :       1.0000
                 8    12.547328      4.491879      0.000000     13.327131   :           26 [         2          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.012998    -13.475637      0.000000     13.808365   :          132 [         0         11          0 ] :       1.0000
                10    -3.012998     13.475637      0.000000     13.808365   :           24 [         0          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -10.793160     -8.983758      0.000000     14.042799   :          143 [        11         11          0 ] :       1.0000
                12   -10.793160      8.983758      0.000000     14.042799   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  15 [O_14_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  16 [O_15_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383582      4.128486      0.000000      4.767165   :           12 [         0          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396580     -0.363393      0.000000      5.408801   :           11 [        11          0          0 ] :       1.0000
                 3     2.383582     -4.855272      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396580      8.620365      0.000000     10.170239   :           23 [        11          1          0 ] :       1.0000
                 5    10.163745     -0.363393      0.000000     10.170239   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396580     -9.347151      0.000000     10.793160   :          143 [        11         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383582     13.112244      0.000000     13.327131   :           24 [         0          2          0 ] :       1.0000
                 8    10.163745      8.620365      0.000000     13.327131   :           25 [         1          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176743      4.128486      0.000000     13.808365   :           10 [        10          0          0 ] :       1.0000
                10    10.163745     -9.347151      0.000000     13.808365   :            1 [         1          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176743     -4.855272      0.000000     14.042799   :          142 [        10         11          0 ] :       1.0000
                12     2.383582    -13.839030      0.000000     14.042799   :          132 [         0         11          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -0.000519      2.752623    -12.273771     12.578648   :         1596 [         0          1         11 ] :       1.0000
                 2    -0.000519      2.752623     12.273771     12.578648   :           12 [         0          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -0.000519     -6.231135    -12.273771     13.764901   :         1584 [         0          0         11 ] :       1.0000
                 4    -0.000519     -6.231135     12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     7.779644     -1.739256    -12.273771     14.635345   :         1597 [         1          1         11 ] :       1.0000
                 6     7.779644     -1.739256     12.273771     14.635345   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -7.780681     -1.739256    -12.273771     14.635897   :         1595 [        11          0         11 ] :       1.0000
                 8    -7.780681     -1.739256     12.273771     14.635897   :           11 [        11          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9     7.779644      7.244502    -12.273771     16.237338   :         1609 [         1          2         11 ] :       1.0000
                10     7.779644      7.244502     12.273771     16.237338   :           25 [         1          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11    -7.780681      7.244502    -12.273771     16.237835   :         1607 [        11          1         11 ] :       1.0000
                12    -7.780681      7.244502     12.273771     16.237835   :           23 [        11          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13    -0.000519     11.736381    -12.273771     16.981994   :         1608 [         0          2         11 ] :       1.0000
                14    -0.000519     11.736381     12.273771     16.981994   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  18 [O_17_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479     -1.739256    -12.273771     12.757174   :         1584 [         0          0         11 ] :       1.0000
                 2    -3.012479     -1.739256     12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684      2.752623    -12.273771     13.451885   :         1597 [         1          1         11 ] :       1.0000
                 4     4.767684      2.752623     12.273771     13.451885   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479      7.244502    -12.273771     14.567200   :         1596 [         0          1         11 ] :       1.0000
                 6    -3.012479      7.244502     12.273771     14.567200   :           12 [         0          1          0 ] :       1.0000
                 7     4.767684     -6.231135    -12.273771     14.567200   :         1585 [         1          0         11 ] :       1.0000
                 8     4.767684     -6.231135     12.273771     14.567200   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642      2.752623    -12.273771     16.574182   :         1595 [        11          0         11 ] :       1.0000
                10   -10.792642      2.752623     12.273771     16.574182   :           11 [        11          0          0 ] :       1.0000
                11    -3.012479    -10.723014    -12.273771     16.574182   :         1716 [         0         11         11 ] :       1.0000
                12    -3.012479    -10.723014     12.273771     16.574182   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642     -6.231135    -12.273771     17.491530   :         1727 [        11         11         11 ] :       1.0000
                14   -10.792642     -6.231135     12.273771     17.491530   :          143 [        11         11          0 ] :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684     11.736381    -12.273771     17.638563   :         1609 [         1          2         11 ] :       1.0000
                16     4.767684     11.736381     12.273771     17.638563   :           25 [         1          2          0 ] :       1.0000
                17    12.547846     -1.739256    -12.273771     17.638563   :         1598 [         2          1         11 ] :       1.0000
                18    12.547846     -1.739256     12.273771     17.638563   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
 15 [O_14_2py]  19 [O_18_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.383582     -1.376761    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2     2.383582     -1.376761     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396580      3.115118    -12.273771     13.764901   :         1595 [        11          0         11 ] :       1.0000
                 4    -5.396580      3.115118     12.273771     13.764901   :           11 [        11          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     2.383582      7.606997    -12.273771     14.635345   :         1596 [         0          1         11 ] :       1.0000
                 6     2.383582      7.606997     12.273771     14.635345   :           12 [         0          1          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -5.396580     -5.868640    -12.273771     14.635897   :         1727 [        11         11         11 ] :       1.0000
                 8    -5.396580     -5.868640     12.273771     14.635897   :          143 [        11         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    10.163745      3.115118    -12.273771     16.237338   :         1597 [         1          1         11 ] :       1.0000
                10    10.163745      3.115118     12.273771     16.237338   :           13 [         1          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11     2.383582    -10.360519    -12.273771     16.237835   :         1716 [         0         11         11 ] :       1.0000
                12     2.383582    -10.360519     12.273771     16.237835   :          132 [         0         11          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13    10.163745     -5.868640    -12.273771     16.981994   :         1585 [         1          0         11 ] :       1.0000
                14    10.163745     -5.868640     12.273771     16.981994   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]   1 [Cr 3dxy]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739555      5.671791      6.474637   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752324      5.671791      8.163770   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244203      5.671791      9.558941   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231434      5.671791      9.894576   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752324      5.671791     12.138989   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723313      5.671791     12.405012   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231434      5.671791     13.364525   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736082      5.671791     14.028809   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739555      5.671791     14.259619   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244203      5.671791     15.899345   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736082      5.671791     16.658793   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.215192      5.671791     17.046229   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.227961      5.671791     17.385097   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723313      5.671791     17.756693   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      0.363243      8.182514      8.193253   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -8.620515      8.182514     11.887419   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -4.128636      8.182514     11.887532   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -4.128636      8.182514     12.158726   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      4.855122      8.182514     12.158947   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      4.855122      8.182514     12.424218   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546      9.347001      8.182514     12.424326   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209546      0.363243    -16.365028     16.370400   :         1584 [         0          0         11 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570617    -13.112394      8.182514     17.210539   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989708    -13.112394      8.182514     17.398961   :          131 [        11         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      0.363243      8.182514     17.399193   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      0.363243      8.182514     17.770040   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     7.570617     13.838880      8.182514     17.770267   :           25 [         1          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989708     13.838880      8.182514     17.952816   :           23 [        11          1          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]   3 [O_2_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802933     -4.128636      8.182514      9.584133   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977229      0.363243      8.182514      9.584273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802933      4.855122      8.182514      9.918779   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977229     -8.620515      8.182514     12.885636   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.583096      0.363243      8.182514     13.382354   :           14 [         2          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977229      9.347001      8.182514     13.382555   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802933    -13.112394      8.182514     15.708114   :          133 [         1         11          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757392     -4.128636      8.182514     15.708285   :          143 [        11         11          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.583096     -8.620515      8.182514     15.914419   :            2 [         2          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757392      4.855122      8.182514     15.914673   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.583096      9.347001      8.182514     16.319372   :           26 [         2          2          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.802933     13.838880      8.182514     16.319454   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.802933     -4.128636    -16.365028     17.108951   :         1585 [         1          0         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977229      0.363243    -16.365028     17.109030   :         1584 [         0          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.802933      4.855122    -16.365028     17.298636   :         1597 [         1          1         11 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]   4 [O_3_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -4.491580      8.182514      9.687801   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      0.000299      8.182514      9.687940   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      4.492178      8.182514      9.688078   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -8.983459      8.182514     13.212066   :          133 [         1         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550      0.000299      8.182514     13.212270   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      8.984057      8.182514     13.212474   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388    -13.475338      8.182514     15.976981   :          120 [         0         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550     -8.983459      8.182514     15.977065   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938     -4.491580      8.182514     15.977149   :            2 [         2          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938      4.492178      8.182514     15.977318   :           14 [         2          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      8.984057      8.182514     15.977402   :           11 [        11          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388     13.475936      8.182514     15.977486   :           12 [         0          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388     -4.491580    -16.365028     17.167239   :         1716 [         0         11         11 ] :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775      0.000299    -16.365028     17.167317   :         1585 [         1          0         11 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388      4.492178    -16.365028     17.167396   :         1584 [         0          0         11 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933     -1.376012     -4.091257      5.146672   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229      3.115867     -4.091257      7.156803   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229     -5.867891     -4.091257      8.714548   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933      7.607746     -4.091257      9.081443   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933    -10.359770     -4.091257     11.485628   :          133 [         1         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096      3.115867     -4.091257     11.766432   :           14 [         2          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096     -5.867891     -4.091257     12.773897   :            2 [         2          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392     -1.376012     -4.091257     13.467845   :          143 [        11         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229     12.099625     -4.091257     13.708104   :           12 [         0          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392      7.607746     -4.091257     15.406727   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229    -14.851649     -4.091257     16.188968   :          120 [         0         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096     12.099625     -4.091257     16.587381   :           26 [         2          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392    -10.359770     -4.091257     16.935592   :          131 [        11         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933     16.591504     -4.091257     17.316836   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      3.115867     -4.091257      5.146933   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -5.867891     -4.091257      7.156427   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -1.376012     -4.091257      8.714702   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -1.376012     -4.091257      9.081147   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      7.607746     -4.091257     11.486097   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      7.607746     -4.091257     11.766547   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546     12.099625     -4.091257     12.774318   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617    -10.359770     -4.091257     13.467645   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708    -10.359770     -4.091257     13.707613   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546    -14.851649     -4.091257     15.406290   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      3.115867     -4.091257     16.189300   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      3.115867     -4.091257     16.587219   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780     -5.867891     -4.091257     16.935671   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871     -5.867891     -4.091257     17.316448   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.013068     -4.091257      4.948773   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      3.478811     -4.091257      7.466133   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775     -5.504947     -4.091257      8.599155   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388      7.970690     -4.091257      9.327161   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388     -9.996826     -4.091257     11.108581   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550      3.478811     -4.091257     11.681226   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -5.504947     -4.091257     12.435971   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938     -1.013068     -4.091257     13.634741   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775     12.462569     -4.091257     14.105199   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.970690     -4.091257     15.761083   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775    -14.488705     -4.091257     15.923681   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550     12.462569     -4.091257     16.723174   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938     -9.996826     -4.091257     16.876504   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388     16.954448     -4.091257     17.632848   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]   8 [O_7_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674     -4.128785     -8.182514      9.584122   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489      0.363094     -8.182514      9.584402   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802674      4.854973     -8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977489     -8.620664     -8.182514     12.885837   :          133 [         1         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.582837      0.363094     -8.182514     13.382145   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489      9.346852     -8.182514     13.382547   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674    -13.112543     -8.182514     15.708193   :          120 [         0         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757651     -4.128785     -8.182514     15.708535   :            2 [         2          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.582837     -8.620664     -8.182514     15.914328   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.757651      4.854973     -8.182514     15.914835   :           14 [         2          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837      9.346852     -8.182514     16.319118   :           11 [        11          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802674     13.838731     -8.182514     16.319283   :           12 [         0          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802674     -4.128785     16.365028     17.108945   :          276 [         0         11          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     4.977489      0.363094     16.365028     17.109102   :          145 [         1          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802674      4.854973     16.365028     17.298552   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      0.363094     -8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -8.620664     -8.182514     11.887523   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -4.128785     -8.182514     11.887749   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -4.128785     -8.182514     12.158606   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      4.854973     -8.182514     12.159049   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      4.854973     -8.182514     12.423993   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286      9.346852     -8.182514     12.424209   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209286      0.363094     16.365028     16.370394   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570876    -13.112543     -8.182514     17.210767   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.989449    -13.112543     -8.182514     17.398955   :          133 [         1         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      0.363094     -8.182514     17.399419   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      0.363094     -8.182514     17.769807   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570876     13.838731     -8.182514     17.770261   :           23 [        11          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989449     13.838731     -8.182514     17.952585   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  10 [O_9_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388     -4.491280     -8.182514      9.687662   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775      0.000599     -8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388      4.492478     -8.182514      9.688217   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775     -8.983159     -8.182514     13.211863   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550      0.000599     -8.182514     13.212270   :           14 [         2          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775      8.984357     -8.182514     13.212677   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388    -13.475038     -8.182514     15.976728   :          133 [         1         11          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550     -8.983159     -8.182514     15.976897   :            2 [         2          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938     -4.491280     -8.182514     15.977065   :          143 [        11         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938      4.492478     -8.182514     15.977402   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550      8.984357     -8.182514     15.977570   :           26 [         2          2          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388     13.476236     -8.182514     15.977739   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388     -4.491280     16.365028     17.167161   :          145 [         1          0          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775      0.000599     16.365028     17.167317   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388      4.492478     16.365028     17.167474   :          157 [         1          1          1 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      3.115717      4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805     -5.868041      4.091257      7.156557   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358     -1.376162      4.091257      8.714501   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968     -1.376162      4.091257      9.081398   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358      7.607596      4.091257     11.485827   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968      7.607596      4.091257     11.766626   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805     12.099475      4.091257     12.774181   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358    -10.359920      4.091257     13.467615   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968    -10.359920      4.091257     13.707878   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805    -14.851799      4.091257     15.406438   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520      3.115717      4.091257     16.189026   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130      3.115717      4.091257     16.587438   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520     -5.868041      4.091257     16.935488   :          130 [        10         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130     -5.868041      4.091257     17.316735   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193     -1.376162      4.091257      5.146853   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970      3.115717      4.091257      7.156557   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970     -5.868041      4.091257      8.714501   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193      7.607596      4.091257      9.081398   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193    -10.359920      4.091257     11.485827   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355      3.115717      4.091257     11.766626   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355     -5.868041      4.091257     12.774181   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133     -1.376162      4.091257     13.467615   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970     12.099475      4.091257     13.707878   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133      7.607596      4.091257     15.406438   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970    -14.851799      4.091257     16.189026   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355     12.099475      4.091257     16.587438   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133    -10.359920      4.091257     16.935488   :            2 [         2          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193     16.591354      4.091257     17.316735   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.012769      4.091257      4.948711   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      3.479110      4.091257      7.466273   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775     -5.504648      4.091257      8.598963   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388      7.970989      4.091257      9.327417   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388     -9.996527      4.091257     11.108312   :          133 [         1         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550      3.479110      4.091257     11.681316   :           14 [         2          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -5.504648      4.091257     12.435838   :            2 [         2          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938     -1.012769      4.091257     13.634719   :          143 [        11         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775     12.462868      4.091257     14.105463   :           12 [         0          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.970989      4.091257     15.761235   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775    -14.488406      4.091257     15.923408   :          120 [         0         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550     12.462868      4.091257     16.723397   :           26 [         2          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938     -9.996527      4.091257     16.876327   :          131 [        11         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388     16.954747      4.091257     17.633136   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  14 [O_13_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383582     -4.128486      0.000000      4.767165   :            1 [         1          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396580      0.363393      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
                 3     2.383582      4.855272      0.000000      5.408801   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396580     -8.620365      0.000000     10.170239   :          132 [         0         11          0 ] :       1.0000
                 5    10.163745      0.363393      0.000000     10.170239   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396580      9.347151      0.000000     10.793160   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383582    -13.112244      0.000000     13.327131   :          133 [         1         11          0 ] :       1.0000
                 8    10.163745     -8.620365      0.000000     13.327131   :            2 [         2          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176743     -4.128486      0.000000     13.808365   :          143 [        11         11          0 ] :       1.0000
                10    10.163745      9.347151      0.000000     13.808365   :           26 [         2          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176743      4.855272      0.000000     14.042799   :           11 [        11          0          0 ] :       1.0000
                12     2.383582     13.839030      0.000000     14.042799   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  15 [O_14_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383582     -4.128486      0.000000      4.767165   :          132 [         0         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383582      4.855272      0.000000      5.408801   :            0 [         0          0          0 ] :       1.0000
                 3     5.396580      0.363393      0.000000      5.408801   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.163745      0.363393      0.000000     10.170239   :          143 [        11         11          0 ] :       1.0000
                 5     5.396580     -8.620365      0.000000     10.170239   :          133 [         1         11          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396580      9.347151      0.000000     10.793160   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.163745     -8.620365      0.000000     13.327131   :          131 [        11         10          0 ] :       1.0000
                 8    -2.383582    -13.112244      0.000000     13.327131   :          120 [         0         10          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.163745      9.347151      0.000000     13.808365   :           11 [        11          0          0 ] :       1.0000
                10    13.176743     -4.128486      0.000000     13.808365   :            2 [         2          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383582     13.839030      0.000000     14.042799   :           12 [         0          1          0 ] :       1.0000
                12    13.176743      4.855272      0.000000     14.042799   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  16 [O_15_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  17 [O_16_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.384101     -1.375863    -12.273771     12.578648   :         1584 [         0          0         11 ] :       1.0000
                 2    -2.384101     -1.375863     12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396061      3.116016    -12.273771     13.764901   :         1597 [         1          1         11 ] :       1.0000
                 4     5.396061      3.116016     12.273771     13.764901   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     5.396061     -5.867742    -12.273771     14.635345   :         1585 [         1          0         11 ] :       1.0000
                 6     5.396061     -5.867742     12.273771     14.635345   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -2.384101      7.607895    -12.273771     14.635897   :         1596 [         0          1         11 ] :       1.0000
                 8    -2.384101      7.607895     12.273771     14.635897   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    -2.384101    -10.359621    -12.273771     16.237338   :         1716 [         0         11         11 ] :       1.0000
                10    -2.384101    -10.359621     12.273771     16.237338   :          132 [         0         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11   -10.164264      3.116016    -12.273771     16.237835   :         1595 [        11          0         11 ] :       1.0000
                12   -10.164264      3.116016     12.273771     16.237835   :           11 [        11          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13   -10.164264     -5.867742    -12.273771     16.981994   :         1727 [        11         11         11 ] :       1.0000
                14   -10.164264     -5.867742     12.273771     16.981994   :          143 [        11         11          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  18 [O_17_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.384101     -1.375863    -12.273771     12.578648   :         1585 [         1          0         11 ] :       1.0000
                 2     2.384101     -1.375863     12.273771     12.578648   :            1 [         1          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396061      3.116016    -12.273771     13.764901   :         1584 [         0          0         11 ] :       1.0000
                 4    -5.396061      3.116016     12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -5.396061     -5.867742    -12.273771     14.635345   :         1716 [         0         11         11 ] :       1.0000
                 6    -5.396061     -5.867742     12.273771     14.635345   :          132 [         0         11          0 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     2.384101      7.607895    -12.273771     14.635897   :         1597 [         1          1         11 ] :       1.0000
                 8     2.384101      7.607895     12.273771     14.635897   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 9     2.384101    -10.359621    -12.273771     16.237338   :         1717 [         1         11         11 ] :       1.0000
                10     2.384101    -10.359621     12.273771     16.237338   :          133 [         1         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                11    10.164264      3.116016    -12.273771     16.237835   :         1598 [         2          1         11 ] :       1.0000
                12    10.164264      3.116016     12.273771     16.237835   :           14 [         2          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                13    10.164264     -5.867742    -12.273771     16.981994   :         1586 [         2          0         11 ] :       1.0000
                14    10.164264     -5.867742     12.273771     16.981994   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
 16 [O_15_2py]  19 [O_18_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000      3.478511    -12.273771     12.757174   :         1584 [         0          0         11 ] :       1.0000
                 2     0.000000      3.478511     12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000     -5.505247    -12.273771     13.451885   :         1716 [         0         11         11 ] :       1.0000
                 4     0.000000     -5.505247     12.273771     13.451885   :          132 [         0         11          0 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163     -1.013368    -12.273771     14.567200   :         1727 [        11         11         11 ] :       1.0000
                 6    -7.780163     -1.013368     12.273771     14.567200   :          143 [        11         11          0 ] :       1.0000
                 7     7.780163     -1.013368    -12.273771     14.567200   :         1585 [         1          0         11 ] :       1.0000
                 8     7.780163     -1.013368     12.273771     14.567200   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163      7.970390    -12.273771     16.574182   :         1595 [        11          0         11 ] :       1.0000
                10    -7.780163      7.970390     12.273771     16.574182   :           11 [        11          0          0 ] :       1.0000
                11     7.780163      7.970390    -12.273771     16.574182   :         1597 [         1          1         11 ] :       1.0000
                12     7.780163      7.970390     12.273771     16.574182   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000     12.462269    -12.273771     17.491530   :         1596 [         0          1         11 ] :       1.0000
                14     0.000000     12.462269     12.273771     17.491530   :           12 [         0          1          0 ] :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163     -9.997126    -12.273771     17.638563   :         1715 [        11         10         11 ] :       1.0000
                16    -7.780163     -9.997126     12.273771     17.638563   :          131 [        11         10          0 ] :       1.0000
                17     7.780163     -9.997126    -12.273771     17.638563   :         1717 [         1         11         11 ] :       1.0000
                18     7.780163     -9.997126     12.273771     17.638563   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]   1 [Cr 3dxy]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -0.209286      3.115418     -6.601980      7.303134   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      13 pairs       1
                 2    -0.209286     -5.868340     -6.601980      8.835573   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      13 pairs       1
                 3     7.570876     -1.376461     -6.601980     10.138982   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      13 pairs       1
                 4    -7.989449     -1.376461     -6.601980     10.455242   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      13 pairs       1
                 5     7.570876      7.607297     -6.601980     12.600606   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      13 pairs       1
                 6    -7.989449      7.607297     -6.601980     12.856453   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      13 pairs       1
                 7    -0.209286     12.099176     -6.601980     13.784774   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      13 pairs       1
                 8     7.570876    -10.360219     -6.601980     14.430470   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      13 pairs       1
                 9    -7.989449    -10.360219     -6.601980     14.654405   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      13 pairs       1
                10    -0.209286    -14.852098     -6.601980     16.254684   :          120 [         0         10          0 ] :       1.0000
shell      11 of total      13 pairs       1
                11    15.351039      3.115418     -6.601980     16.998422   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      13 pairs       1
                12   -15.769612      3.115418     -6.601980     17.377359   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      13 pairs       1
                13    15.351039     -5.868340     -6.601980     17.710956   :            2 [         2          0          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174555      1.739106     -4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.605607     -2.752773     -4.091257      7.465854   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174555     -7.244652     -4.091257      8.599538   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.605607      6.230985     -4.091257      9.326649   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954718     -2.752773     -4.091257     11.109120   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174555     10.722864     -4.091257     11.681048   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954718      6.230985     -4.091257     12.436236   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.605607    -11.736531     -4.091257     13.634786   :          131 [        11         10          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.385770      1.739106     -4.091257     14.104670   :          142 [        10         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -13.385770     -7.244652     -4.091257     15.760781   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     9.954718    -11.736531     -4.091257     15.924226   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.605607     15.214743     -4.091257     16.722728   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.174555    -16.228410     -4.091257     16.876859   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -13.385770     10.722864     -4.091257     17.632272   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593128      1.739106     -4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.187034     -2.752773     -4.091257      7.156918   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593128     -7.244652     -4.091257      8.714797   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.187034      6.230985     -4.091257      9.081238   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373291     -2.752773     -4.091257     11.485700   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593128     10.722864     -4.091257     11.766159   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373291      6.230985     -4.091257     12.773751   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.187034    -11.736531     -4.091257     13.468106   :          133 [         1         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.967197      1.739106     -4.091257     13.708066   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.967197     -7.244652     -4.091257     15.406868   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373291    -11.736531     -4.091257     16.189185   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.187034     15.214743     -4.091257     16.587107   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593128    -16.228410     -4.091257     16.935879   :          120 [         0         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.967197     10.722864     -4.091257     17.316651   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -3.115717     -4.091257      5.146832   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      5.868041     -4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      1.376162     -4.091257      8.714951   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      1.376162     -4.091257      9.080942   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -7.607596     -4.091257     11.486169   :          133 [         1         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -7.607596     -4.091257     11.766274   :          131 [        11         10          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286    -12.099475     -4.091257     12.774172   :          120 [         0         10          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876     10.359920     -4.091257     13.467906   :           13 [         1          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449     10.359920     -4.091257     13.707575   :           11 [        11          0          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286     14.851799     -4.091257     15.406431   :           12 [         0          1          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -3.115717     -4.091257     16.189517   :            2 [         2          0          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -3.115717     -4.091257     16.586945   :          130 [        10         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039      5.868041     -4.091257     16.935958   :           14 [         2          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612      5.868041     -4.091257     17.316262   :          142 [        10         11          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]   5 [O_4_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593128      4.491729      8.182514      9.687801   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593128     -4.492029      8.182514      9.687940   :          276 [         0         11          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187034     -0.000150      8.182514      9.688078   :          145 [         1          0          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373291     -0.000150      8.182514     13.212066   :          287 [        11         11          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187034      8.983608      8.182514     13.212270   :          157 [         1          1          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187034     -8.983908      8.182514     13.212474   :          277 [         1         11          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373291      8.983608      8.182514     15.976981   :          155 [        11          0          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593128     13.475487      8.182514     15.977065   :          156 [         0          1          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373291     -8.983908      8.182514     15.977149   :          275 [        11         10          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.593128    -13.475787      8.182514     15.977318   :          264 [         0         10          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11    12.967197      4.491729      8.182514     15.977402   :          158 [         2          1          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12    12.967197     -4.492029      8.182514     15.977486   :          146 [         2          0          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593128      4.491729    -16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593128     -4.492029    -16.365028     17.167317   :          132 [         0         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.187034     -0.000150    -16.365028     17.167396   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]   6 [O_5_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174555      4.491729      8.182514      9.584251   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174555     -4.492029      8.182514      9.584391   :          276 [         0         11          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.605607     -0.000150      8.182514      9.918486   :          287 [        11         11          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954718     -0.000150      8.182514     12.886037   :          145 [         1          0          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.605607      8.983608      8.182514     13.382137   :          155 [        11          0          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.605607     -8.983908      8.182514     13.382338   :          275 [        11         10          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954718      8.983608      8.182514     15.708443   :          157 [         1          1          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954718     -8.983908      8.182514     15.708614   :          277 [         1         11          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174555     13.475487      8.182514     15.914490   :          156 [         0          1          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.174555    -13.475787      8.182514     15.914743   :          264 [         0         10          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -13.385770      4.491729      8.182514     16.318946   :          286 [        10         11          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -13.385770     -4.492029      8.182514     16.319029   :          274 [        10         10          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.174555      4.491729    -16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.174555     -4.492029    -16.365028     17.109096   :          132 [         0         11          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.605607     -0.000150    -16.365028     17.298468   :          143 [        11         11          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]   7 [O_6_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      0.362794      8.182514      8.193226   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -8.620964      8.182514     11.887740   :          276 [         0         11          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -4.129085      8.182514     11.887853   :          145 [         1          0          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -4.129085      8.182514     12.158708   :          287 [        11         11          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      4.854673      8.182514     12.158929   :          157 [         1          1          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      4.854673      8.182514     12.423876   :          155 [        11          0          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286      9.346552      8.182514     12.423984   :          156 [         0          1          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209286      0.362794    -16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570876    -13.112843      8.182514     17.210995   :          277 [         1         11          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989449    -13.112843      8.182514     17.399180   :          275 [        11         10          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      0.362794      8.182514     17.399412   :          158 [         2          1          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      0.362794      8.182514     17.769800   :          286 [        10         11          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13     7.570876     13.838431      8.182514     17.770028   :          169 [         1          2          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989449     13.838431      8.182514     17.952354   :          167 [        11          1          1 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418573     -2.752923      4.091257      4.948957   :          276 [         0         11          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.418573      6.230835      4.091257      7.465715   :          144 [         0          0          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361590      1.738956      4.091257      8.599730   :          145 [         1          0          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.198735      1.738956      4.091257      9.326393   :          287 [        11         11          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.361590     -7.244802      4.091257     11.109390   :          277 [         1         11          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198735     -7.244802      4.091257     11.680959   :          275 [        11         10          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.418573    -11.736681      4.091257     12.436369   :          264 [         0         10          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.361590     10.722714      4.091257     13.634808   :          157 [         1          1          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.198735     10.722714      4.091257     14.104405   :          155 [        11          0          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.418573     15.214593      4.091257     15.760629   :          156 [         0          1          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.141753     -2.752923      4.091257     15.924498   :          146 [         2          0          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.978898     -2.752923      4.091257     16.722504   :          274 [        10         10          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.141753      6.230835      4.091257     16.877036   :          158 [         2          1          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.978898      6.230835      4.091257     17.631984   :          286 [        10         11          1 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.738956      4.091257      5.146651   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752923      4.091257      7.156787   :          287 [        11         11          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244802      4.091257      8.714998   :          276 [         0         11          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.230835      4.091257      9.080987   :          155 [        11          0          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752923      4.091257     11.485970   :          145 [         1          0          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.722714      4.091257     11.766080   :          156 [         0          1          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.230835      4.091257     12.773889   :          157 [         1          1          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736681      4.091257     13.468136   :          275 [        11         10          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.738956      4.091257     13.707802   :          286 [        10         11          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244802      4.091257     15.406720   :          274 [        10         10          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736681      4.091257     16.189460   :          277 [         1         11          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.214593      4.091257     16.586888   :          167 [        11          1          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.228560      4.091257     16.936062   :          264 [         0         10          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.722714      4.091257     17.316364   :          154 [        10          0          1 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674      1.376461      4.091257      5.146651   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489     -3.115418      4.091257      7.156787   :          145 [         1          0          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489      5.868340      4.091257      8.714998   :          157 [         1          1          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674     -7.607297      4.091257      9.080987   :          276 [         0         11          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674     10.360219      4.091257     11.485970   :          156 [         0          1          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837     -3.115418      4.091257     11.766080   :          287 [        11         11          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837      5.868340      4.091257     12.773889   :          155 [        11          0          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651      1.376461      4.091257     13.468136   :          158 [         2          1          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489    -12.099176      4.091257     13.707802   :          277 [         1         11          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651     -7.607297      4.091257     15.406720   :          146 [         2          0          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489     14.852098      4.091257     16.189460   :          169 [         1          2          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837    -12.099176      4.091257     16.586888   :          275 [        11         10          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651     10.360219      4.091257     16.936062   :          170 [         2          2          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674    -16.591055      4.091257     17.316364   :          264 [         0         10          1 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  11 [O_10_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186256     -0.000299     -8.182514      9.687662   :          143 [        11         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593906      4.491580     -8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593906     -4.492178     -8.182514      9.688217   :          132 [         0         11          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186256      8.983459     -8.182514     13.211863   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186256     -8.984057     -8.182514     13.212270   :          131 [        11         10          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.374069     -0.000299     -8.182514     13.212677   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966419      4.491580     -8.182514     15.976728   :          142 [        10         11          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966419     -4.492178     -8.182514     15.976897   :          130 [        10         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593906     13.475338     -8.182514     15.977065   :           12 [         0          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.374069      8.983459     -8.182514     15.977402   :           13 [         1          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.593906    -13.475936     -8.182514     15.977570   :          120 [         0         10          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.374069     -8.984057     -8.182514     15.977739   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186256     -0.000299     16.365028     17.167161   :          287 [        11         11          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.593906      4.491580     16.365028     17.167317   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593906     -4.492178     16.365028     17.167474   :          276 [         0         11          1 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  12 [O_11_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419091     -0.000299     -8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.361071      4.491580     -8.182514     11.887523   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361071     -4.492178     -8.182514     11.887749   :            1 [         1          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.419091      8.983459     -8.182514     12.158606   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.419091     -8.984057     -8.182514     12.159049   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199254      4.491580     -8.182514     12.423993   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.199254     -4.492178     -8.182514     12.424209   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.419091     -0.000299     16.365028     16.370394   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    15.141234     -0.000299     -8.182514     17.210767   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.361071     13.475338     -8.182514     17.398955   :           25 [         1          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.361071    -13.475936     -8.182514     17.399419   :          133 [         1         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -8.199254     13.475338     -8.182514     17.769807   :           23 [        11          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -8.199254    -13.475936     -8.182514     17.770261   :          131 [        11         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979417     -0.000299     -8.182514     17.952585   :          142 [        10         11          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  13 [O_12_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674     -4.128785     -8.182514      9.584122   :          132 [         0         11          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489      0.363094     -8.182514      9.584402   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802674      4.854973     -8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977489     -8.620664     -8.182514     12.885837   :          133 [         1         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.582837      0.363094     -8.182514     13.382145   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489      9.346852     -8.182514     13.382547   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674    -13.112543     -8.182514     15.708193   :          120 [         0         10          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757651     -4.128785     -8.182514     15.708535   :            2 [         2          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.582837     -8.620664     -8.182514     15.914328   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.757651      4.854973     -8.182514     15.914835   :           14 [         2          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837      9.346852     -8.182514     16.319118   :           11 [        11          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802674     13.838731     -8.182514     16.319283   :           12 [         0          1          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802674     -4.128785     16.365028     17.108945   :          276 [         0         11          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     4.977489      0.363094     16.365028     17.109102   :          145 [         1          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802674      4.854973     16.365028     17.298552   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  14 [O_13_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479      1.739256    -12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
                 2    -3.012479      1.739256     12.273771     12.757174   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684     -2.752623    -12.273771     13.451885   :            1 [         1          0          0 ] :       1.0000
                 4     4.767684     -2.752623     12.273771     13.451885   :          145 [         1          0          1 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479     -7.244502    -12.273771     14.567200   :          132 [         0         11          0 ] :       1.0000
                 6    -3.012479     -7.244502     12.273771     14.567200   :          276 [         0         11          1 ] :       1.0000
                 7     4.767684      6.231135    -12.273771     14.567200   :           13 [         1          1          0 ] :       1.0000
                 8     4.767684      6.231135     12.273771     14.567200   :          157 [         1          1          1 ] :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642     -2.752623    -12.273771     16.574182   :          143 [        11         11          0 ] :       1.0000
                10   -10.792642     -2.752623     12.273771     16.574182   :          287 [        11         11          1 ] :       1.0000
                11    -3.012479     10.723014    -12.273771     16.574182   :           12 [         0          1          0 ] :       1.0000
                12    -3.012479     10.723014     12.273771     16.574182   :          156 [         0          1          1 ] :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642      6.231135    -12.273771     17.491530   :           11 [        11          0          0 ] :       1.0000
                14   -10.792642      6.231135     12.273771     17.491530   :          155 [        11          0          1 ] :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684    -11.736381    -12.273771     17.638563   :          133 [         1         11          0 ] :       1.0000
                16     4.767684    -11.736381     12.273771     17.638563   :          277 [         1         11          1 ] :       1.0000
                17    12.547846      1.739256    -12.273771     17.638563   :           14 [         2          1          0 ] :       1.0000
                18    12.547846      1.739256     12.273771     17.638563   :          158 [         2          1          1 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     0.000519     -2.752623    -12.273771     12.578648   :          132 [         0         11          0 ] :       1.0000
                 2     0.000519     -2.752623     12.273771     12.578648   :          276 [         0         11          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     0.000519      6.231135    -12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
                 4     0.000519      6.231135     12.273771     13.764901   :          144 [         0          0          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -7.779644      1.739256    -12.273771     14.635345   :          143 [        11         11          0 ] :       1.0000
                 6    -7.779644      1.739256     12.273771     14.635345   :          287 [        11         11          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     7.780681      1.739256    -12.273771     14.635897   :            1 [         1          0          0 ] :       1.0000
                 8     7.780681      1.739256     12.273771     14.635897   :          145 [         1          0          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    -7.779644     -7.244502    -12.273771     16.237338   :          131 [        11         10          0 ] :       1.0000
                10    -7.779644     -7.244502     12.273771     16.237338   :          275 [        11         10          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11     7.780681     -7.244502    -12.273771     16.237835   :          133 [         1         11          0 ] :       1.0000
                12     7.780681     -7.244502     12.273771     16.237835   :          277 [         1         11          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13     0.000519    -11.736381    -12.273771     16.981994   :          120 [         0         10          0 ] :       1.0000
                14     0.000519    -11.736381     12.273771     16.981994   :          264 [         0         10          1 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.384101      1.375863    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2     2.384101      1.375863     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396061     -3.116016    -12.273771     13.764901   :          143 [        11         11          0 ] :       1.0000
                 4    -5.396061     -3.116016     12.273771     13.764901   :          287 [        11         11          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -5.396061      5.867742    -12.273771     14.635345   :           11 [        11          0          0 ] :       1.0000
                 6    -5.396061      5.867742     12.273771     14.635345   :          155 [        11          0          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     2.384101     -7.607895    -12.273771     14.635897   :          132 [         0         11          0 ] :       1.0000
                 8     2.384101     -7.607895     12.273771     14.635897   :          276 [         0         11          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9     2.384101     10.359621    -12.273771     16.237338   :           12 [         0          1          0 ] :       1.0000
                10     2.384101     10.359621     12.273771     16.237338   :          156 [         0          1          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11    10.164264     -3.116016    -12.273771     16.237835   :            1 [         1          0          0 ] :       1.0000
                12    10.164264     -3.116016     12.273771     16.237835   :          145 [         1          0          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13    10.164264      5.867742    -12.273771     16.981994   :           13 [         1          1          0 ] :       1.0000
                14    10.164264      5.867742     12.273771     16.981994   :          157 [         1          1          1 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  17 [O_16_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  18 [O_17_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.768202      0.000000      0.000000      4.768202   :            1 [         1          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.011960     -4.491879      0.000000      5.408224   :          132 [         0         11          0 ] :       1.0000
                 3    -3.011960      4.491879      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4     4.768202     -8.983758      0.000000     10.170726   :          133 [         1         11          0 ] :       1.0000
                 5     4.768202      8.983758      0.000000     10.170726   :           13 [         1          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.792123     -0.000000      0.000000     10.792123   :          143 [        11         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7    12.548365     -4.491879      0.000000     13.328107   :            2 [         2          0          0 ] :       1.0000
                 8    12.548365      4.491879      0.000000     13.328107   :           14 [         2          1          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.011960    -13.475637      0.000000     13.808139   :          120 [         0         10          0 ] :       1.0000
                10    -3.011960     13.475637      0.000000     13.808139   :           12 [         0          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -10.792123     -8.983758      0.000000     14.042002   :          131 [        11         10          0 ] :       1.0000
                12   -10.792123      8.983758      0.000000     14.042002   :           11 [        11          0          0 ] :       1.0000
center             center            number of pairs
 17 [O_16_2py]  19 [O_18_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.384101     -4.129384      0.000000      4.768202   :          132 [         0         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396061      0.362495      0.000000      5.408224   :          143 [        11         11          0 ] :       1.0000
                 3     2.384101      4.854374      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396061     -8.621263      0.000000     10.170726   :          131 [        11         10          0 ] :       1.0000
                 5    10.164264      0.362495      0.000000     10.170726   :            1 [         1          0          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396061      9.346253      0.000000     10.792123   :           11 [        11          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.384101    -13.113142      0.000000     13.328107   :          120 [         0         10          0 ] :       1.0000
                 8    10.164264     -8.621263      0.000000     13.328107   :          133 [         1         11          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176224     -4.129384      0.000000     13.808139   :          130 [        10         10          0 ] :       1.0000
                10    10.164264      9.346253      0.000000     13.808139   :           13 [         1          1          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176224      4.854374      0.000000     14.042002   :          142 [        10         11          0 ] :       1.0000
                12     2.384101     13.838132      0.000000     14.042002   :           12 [         0          1          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]   1 [Cr 3dxy]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.802674     -1.376461     -6.601980      7.303134   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      13 pairs       1
                 2    -4.977489      3.115418     -6.601980      8.835573   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      13 pairs       1
                 3    -4.977489     -5.868340     -6.601980     10.138982   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      13 pairs       1
                 4     2.802674      7.607297     -6.601980     10.455242   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      13 pairs       1
                 5     2.802674    -10.360219     -6.601980     12.600606   :          132 [         0         11          0 ] :       1.0000
shell       6 of total      13 pairs       1
                 6    10.582837      3.115418     -6.601980     12.856453   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      13 pairs       1
                 7    10.582837     -5.868340     -6.601980     13.784774   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      13 pairs       1
                 8   -12.757651     -1.376461     -6.601980     14.430470   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      13 pairs       1
                 9    -4.977489     12.099176     -6.601980     14.654405   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      13 pairs       1
                10   -12.757651      7.607297     -6.601980     16.254684   :           10 [        10          0          0 ] :       1.0000
shell      11 of total      13 pairs       1
                11    -4.977489    -14.852098     -6.601980     16.998422   :          131 [        11         10          0 ] :       1.0000
shell      12 of total      13 pairs       1
                12    10.582837     12.099176     -6.601980     17.377359   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      13 pairs       1
                13   -12.757651    -10.360219     -6.601980     17.710956   :          130 [        10         10          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593647      1.739106     -4.091257      5.146832   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186516     -2.752773     -4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593647     -7.244652     -4.091257      8.714951   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186516      6.230985     -4.091257      9.080942   :           12 [         0          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373810     -2.752773     -4.091257     11.486169   :          142 [        10         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593647     10.722864     -4.091257     11.766274   :           23 [        11          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373810      6.230985     -4.091257     12.774172   :           10 [        10          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186516    -11.736531     -4.091257     13.467906   :          132 [         0         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966678      1.739106     -4.091257     13.707575   :           13 [         1          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966678     -7.244652     -4.091257     15.406431   :            1 [         1          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373810    -11.736531     -4.091257     16.189517   :          130 [        10         10          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.186516     15.214743     -4.091257     16.586945   :           24 [         0          2          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593647    -16.228410     -4.091257     16.935958   :          131 [        11         10          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    12.966678     10.722864     -4.091257     17.316262   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418832     -2.752773     -4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.418832      6.230985     -4.091257      7.465854   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361331      1.739106     -4.091257      8.599538   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     8.198995      1.739106     -4.091257      9.326649   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.361331     -7.244652     -4.091257     11.109120   :          143 [        11         11          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198995     -7.244652     -4.091257     11.681048   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.418832    -11.736531     -4.091257     12.436236   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.361331     10.722864     -4.091257     13.634786   :           23 [        11          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     8.198995     10.722864     -4.091257     14.104670   :           25 [         1          2          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.418832     15.214743     -4.091257     15.760781   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.141493     -2.752773     -4.091257     15.924226   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.979157     -2.752773     -4.091257     16.722728   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.141493      6.230985     -4.091257     16.876859   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979157      6.230985     -4.091257     17.632272   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674      1.376162     -4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489     -3.115717     -4.091257      7.156918   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489      5.868041     -4.091257      8.714797   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674     -7.607596     -4.091257      9.081238   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674     10.359920     -4.091257     11.485700   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837     -3.115717     -4.091257     11.766159   :            1 [         1          0          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837      5.868041     -4.091257     12.773751   :           13 [         1          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651      1.376162     -4.091257     13.468106   :          142 [        10         11          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489    -12.099475     -4.091257     13.708066   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651     -7.607596     -4.091257     15.406868   :          130 [        10         10          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489     14.851799     -4.091257     16.189185   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837    -12.099475     -4.091257     16.587107   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651     10.359920     -4.091257     16.935879   :           10 [        10          0          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674    -16.591354     -4.091257     17.316651   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]   5 [O_4_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418832     -0.000150      8.182514      8.193226   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.361331      4.491729      8.182514     11.887740   :          155 [        11          0          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361331     -4.492029      8.182514     11.887853   :          287 [        11         11          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     0.418832      8.983608      8.182514     12.158708   :          156 [         0          1          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     0.418832     -8.983908      8.182514     12.158929   :          276 [         0         11          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198995      4.491729      8.182514     12.423876   :          157 [         1          1          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     8.198995     -4.492029      8.182514     12.423984   :          145 [         1          0          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.418832     -0.000150    -16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.141493     -0.000150      8.182514     17.210995   :          286 [        10         11          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -7.361331     13.475487      8.182514     17.399180   :          167 [        11          1          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.361331    -13.475787      8.182514     17.399412   :          275 [        11         10          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12     8.198995     13.475487      8.182514     17.769800   :          169 [         1          2          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13     8.198995    -13.475787      8.182514     17.770028   :          277 [         1         11          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.979157     -0.000150      8.182514     17.952354   :          158 [         2          1          1 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]   6 [O_5_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186516     -0.000150      8.182514      9.687801   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593647      4.491729      8.182514      9.687940   :          155 [        11          0          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593647     -4.492029      8.182514      9.688078   :          287 [        11         11          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186516      8.983608      8.182514     13.212066   :          156 [         0          1          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186516     -8.983908      8.182514     13.212270   :          276 [         0         11          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.373810     -0.000150      8.182514     13.212474   :          286 [        10         11          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966678      4.491729      8.182514     15.976981   :          157 [         1          1          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966678     -4.492029      8.182514     15.977065   :          145 [         1          0          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593647     13.475487      8.182514     15.977149   :          167 [        11          1          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.373810      8.983608      8.182514     15.977318   :          154 [        10          0          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593647    -13.475787      8.182514     15.977402   :          275 [        11         10          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.373810     -8.983908      8.182514     15.977486   :          274 [        10         10          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13     5.186516     -0.000150    -16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593647      4.491729    -16.365028     17.167317   :           11 [        11          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593647     -4.492029    -16.365028     17.167396   :          143 [        11         11          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]   7 [O_6_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674     -4.129085      8.182514      9.584251   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489      0.362794      8.182514      9.584391   :          155 [        11          0          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802674      4.854673      8.182514      9.918486   :          156 [         0          1          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977489     -8.620964      8.182514     12.886037   :          287 [        11         11          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.582837      0.362794      8.182514     13.382137   :          157 [         1          1          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489      9.346552      8.182514     13.382338   :          167 [        11          1          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674    -13.112843      8.182514     15.708443   :          276 [         0         11          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757651     -4.129085      8.182514     15.708614   :          286 [        10         11          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.582837     -8.620964      8.182514     15.914490   :          145 [         1          0          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757651      4.854673      8.182514     15.914743   :          154 [        10          0          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837      9.346552      8.182514     16.318946   :          169 [         1          2          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.802674     13.838431      8.182514     16.319029   :          168 [         0          2          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.802674     -4.129085    -16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977489      0.362794    -16.365028     17.109096   :           11 [        11          0          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.802674      4.854673    -16.365028     17.298468   :           12 [         0          1          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.738956      4.091257      5.146651   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752923      4.091257      7.156787   :          287 [        11         11          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244802      4.091257      8.714998   :          276 [         0         11          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.230835      4.091257      9.080987   :          155 [        11          0          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752923      4.091257     11.485970   :          145 [         1          0          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.722714      4.091257     11.766080   :          156 [         0          1          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.230835      4.091257     12.773889   :          157 [         1          1          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736681      4.091257     13.468136   :          275 [        11         10          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.738956      4.091257     13.707802   :          286 [        10         11          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244802      4.091257     15.406720   :          274 [        10         10          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736681      4.091257     16.189460   :          277 [         1         11          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.214593      4.091257     16.586888   :          167 [        11          1          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.228560      4.091257     16.936062   :          264 [         0         10          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.722714      4.091257     17.316364   :          154 [        10          0          1 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174815      1.738956      4.091257      4.948957   :          155 [        11          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.605348     -2.752923      4.091257      7.465715   :          144 [         0          0          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174815     -7.244802      4.091257      8.599730   :          287 [        11         11          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     5.605348      6.230835      4.091257      9.326393   :          156 [         0          1          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954977     -2.752923      4.091257     11.109390   :          286 [        10         11          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174815     10.722714      4.091257     11.680959   :          167 [        11          1          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954977      6.230835      4.091257     12.436369   :          154 [        10          0          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     5.605348    -11.736681      4.091257     13.634808   :          276 [         0         11          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    13.385510      1.738956      4.091257     14.104405   :          157 [         1          1          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    13.385510     -7.244802      4.091257     15.760629   :          145 [         1          0          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954977    -11.736681      4.091257     15.924498   :          274 [        10         10          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12     5.605348     15.214593      4.091257     16.722504   :          168 [         0          2          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174815    -16.228560      4.091257     16.877036   :          275 [        11         10          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    13.385510     10.722714      4.091257     17.631984   :          169 [         1          2          1 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -3.115418      4.091257      5.146651   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      5.868340      4.091257      7.156787   :          156 [         0          1          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      1.376461      4.091257      8.714998   :          155 [        11          0          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      1.376461      4.091257      9.080987   :          157 [         1          1          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -7.607297      4.091257     11.485970   :          287 [        11         11          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -7.607297      4.091257     11.766080   :          145 [         1          0          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286    -12.099176      4.091257     12.773889   :          276 [         0         11          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876     10.360219      4.091257     13.468136   :          167 [        11          1          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449     10.360219      4.091257     13.707802   :          169 [         1          2          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286     14.852098      4.091257     15.406720   :          168 [         0          2          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -3.115418      4.091257     16.189460   :          286 [        10         11          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -3.115418      4.091257     16.586888   :          158 [         2          1          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039      5.868340      4.091257     16.936062   :          154 [        10          0          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612      5.868340      4.091257     17.316364   :          170 [         2          2          1 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  11 [O_10_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174296      4.491580     -8.182514      9.584122   :           11 [        11          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174296     -4.492178     -8.182514      9.584402   :          143 [        11         11          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     5.605867     -0.000299     -8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954459     -0.000299     -8.182514     12.885837   :          142 [        10         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     5.605867      8.983459     -8.182514     13.382145   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.605867     -8.984057     -8.182514     13.382547   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954459      8.983459     -8.182514     15.708193   :           10 [        10          0          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954459     -8.984057     -8.182514     15.708535   :          130 [        10         10          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174296     13.475338     -8.182514     15.914328   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174296    -13.475936     -8.182514     15.914835   :          131 [        11         10          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    13.386029      4.491580     -8.182514     16.319118   :           13 [         1          1          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12    13.386029     -4.492178     -8.182514     16.319283   :            1 [         1          0          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174296      4.491580     16.365028     17.108945   :          155 [        11          0          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174296     -4.492178     16.365028     17.109102   :          287 [        11         11          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     5.605867     -0.000299     16.365028     17.298552   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  12 [O_11_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.592869      4.491580     -8.182514      9.687662   :           12 [         0          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.592869     -4.492178     -8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187294     -0.000299     -8.182514      9.688217   :           11 [        11          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373032     -0.000299     -8.182514     13.211863   :           13 [         1          1          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187294      8.983459     -8.182514     13.212270   :           23 [        11          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187294     -8.984057     -8.182514     13.212677   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373032      8.983459     -8.182514     15.976728   :           25 [         1          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.592869     13.475338     -8.182514     15.976897   :           24 [         0          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373032     -8.984057     -8.182514     15.977065   :            1 [         1          0          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10     2.592869    -13.475936     -8.182514     15.977402   :          132 [         0         11          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967456      4.491580     -8.182514     15.977570   :           10 [        10          0          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967456     -4.492178     -8.182514     15.977739   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.592869      4.491580     16.365028     17.167161   :          156 [         0          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.592869     -4.492178     16.365028     17.167317   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187294     -0.000299     16.365028     17.167474   :          155 [        11          0          1 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  13 [O_12_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      0.363094     -8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -8.620664     -8.182514     11.887523   :          132 [         0         11          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -4.128785     -8.182514     11.887749   :          143 [        11         11          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -4.128785     -8.182514     12.158606   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      4.854973     -8.182514     12.159049   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      4.854973     -8.182514     12.423993   :           13 [         1          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286      9.346852     -8.182514     12.424209   :           12 [         0          1          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209286      0.363094     16.365028     16.370394   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570876    -13.112543     -8.182514     17.210767   :          131 [        11         10          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10     7.989449    -13.112543     -8.182514     17.398955   :          133 [         1         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      0.363094     -8.182514     17.399419   :          142 [        10         11          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      0.363094     -8.182514     17.769807   :           14 [         2          1          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570876     13.838731     -8.182514     17.770261   :           23 [        11          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989449     13.838731     -8.182514     17.952585   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -0.000519     -2.752623    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2    -0.000519     -2.752623     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -0.000519      6.231135    -12.273771     13.764901   :           12 [         0          1          0 ] :       1.0000
                 4    -0.000519      6.231135     12.273771     13.764901   :          156 [         0          1          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     7.779644      1.739256    -12.273771     14.635345   :           13 [         1          1          0 ] :       1.0000
                 6     7.779644      1.739256     12.273771     14.635345   :          157 [         1          1          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -7.780681      1.739256    -12.273771     14.635897   :           11 [        11          0          0 ] :       1.0000
                 8    -7.780681      1.739256     12.273771     14.635897   :          155 [        11          0          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9     7.779644     -7.244502    -12.273771     16.237338   :            1 [         1          0          0 ] :       1.0000
                10     7.779644     -7.244502     12.273771     16.237338   :          145 [         1          0          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11    -7.780681     -7.244502    -12.273771     16.237835   :          143 [        11         11          0 ] :       1.0000
                12    -7.780681     -7.244502     12.273771     16.237835   :          287 [        11         11          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13    -0.000519    -11.736381    -12.273771     16.981994   :          132 [         0         11          0 ] :       1.0000
                14    -0.000519    -11.736381     12.273771     16.981994   :          276 [         0         11          1 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  15 [O_14_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479      1.739256    -12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
                 2     3.012479      1.739256     12.273771     12.757174   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684     -2.752623    -12.273771     13.451885   :          143 [        11         11          0 ] :       1.0000
                 4    -4.767684     -2.752623     12.273771     13.451885   :          287 [        11         11          1 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684      6.231135    -12.273771     14.567200   :           11 [        11          0          0 ] :       1.0000
                 6    -4.767684      6.231135     12.273771     14.567200   :          155 [        11          0          1 ] :       1.0000
                 7     3.012479     -7.244502    -12.273771     14.567200   :          132 [         0         11          0 ] :       1.0000
                 8     3.012479     -7.244502     12.273771     14.567200   :          276 [         0         11          1 ] :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479     10.723014    -12.273771     16.574182   :           12 [         0          1          0 ] :       1.0000
                10     3.012479     10.723014     12.273771     16.574182   :          156 [         0          1          1 ] :       1.0000
                11    10.792642     -2.752623    -12.273771     16.574182   :            1 [         1          0          0 ] :       1.0000
                12    10.792642     -2.752623     12.273771     16.574182   :          145 [         1          0          1 ] :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642      6.231135    -12.273771     17.491530   :           13 [         1          1          0 ] :       1.0000
                14    10.792642      6.231135     12.273771     17.491530   :          157 [         1          1          1 ] :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846      1.739256    -12.273771     17.638563   :          142 [        10         11          0 ] :       1.0000
                16   -12.547846      1.739256     12.273771     17.638563   :          286 [        10         11          1 ] :       1.0000
                17    -4.767684    -11.736381    -12.273771     17.638563   :          131 [        11         10          0 ] :       1.0000
                18    -4.767684    -11.736381     12.273771     17.638563   :          275 [        11         10          1 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  16 [O_15_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.384101      1.375863    -12.273771     12.578648   :           11 [        11          0          0 ] :       1.0000
                 2    -2.384101      1.375863     12.273771     12.578648   :          155 [        11          0          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396061     -3.116016    -12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
                 4     5.396061     -3.116016     12.273771     13.764901   :          144 [         0          0          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     5.396061      5.867742    -12.273771     14.635345   :           12 [         0          1          0 ] :       1.0000
                 6     5.396061      5.867742     12.273771     14.635345   :          156 [         0          1          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -2.384101     -7.607895    -12.273771     14.635897   :          143 [        11         11          0 ] :       1.0000
                 8    -2.384101     -7.607895     12.273771     14.635897   :          287 [        11         11          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    -2.384101     10.359621    -12.273771     16.237338   :           23 [        11          1          0 ] :       1.0000
                10    -2.384101     10.359621     12.273771     16.237338   :          167 [        11          1          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11   -10.164264     -3.116016    -12.273771     16.237835   :          142 [        10         11          0 ] :       1.0000
                12   -10.164264     -3.116016     12.273771     16.237835   :          286 [        10         11          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13   -10.164264      5.867742    -12.273771     16.981994   :           10 [        10          0          0 ] :       1.0000
                14   -10.164264      5.867742     12.273771     16.981994   :          154 [        10          0          1 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  17 [O_16_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.768202     -0.000000      0.000000      4.768202   :           11 [        11          0          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2     3.011960     -4.491879      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
                 3     3.011960      4.491879      0.000000      5.408224   :           12 [         0          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.768202     -8.983758      0.000000     10.170726   :          143 [        11         11          0 ] :       1.0000
                 5    -4.768202      8.983758      0.000000     10.170726   :           23 [        11          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    10.792123      0.000000      0.000000     10.792123   :           13 [         1          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.548365     -4.491879      0.000000     13.328107   :          142 [        10         11          0 ] :       1.0000
                 8   -12.548365      4.491879      0.000000     13.328107   :           10 [        10          0          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9     3.011960    -13.475637      0.000000     13.808139   :          132 [         0         11          0 ] :       1.0000
                10     3.011960     13.475637      0.000000     13.808139   :           24 [         0          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    10.792123     -8.983758      0.000000     14.042002   :            1 [         1          0          0 ] :       1.0000
                12    10.792123      8.983758      0.000000     14.042002   :           25 [         1          2          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  18 [O_17_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
center             center            number of pairs
 18 [O_17_2py]  19 [O_18_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.384101     -4.129384      0.000000      4.768202   :          143 [        11         11          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.384101      4.854374      0.000000      5.408224   :           11 [        11          0          0 ] :       1.0000
                 3     5.396061      0.362495      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164264      0.362495      0.000000     10.170726   :          142 [        10         11          0 ] :       1.0000
                 5     5.396061     -8.621263      0.000000     10.170726   :          132 [         0         11          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396061      9.346253      0.000000     10.792123   :           12 [         0          1          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164264     -8.621263      0.000000     13.328107   :          130 [        10         10          0 ] :       1.0000
                 8    -2.384101    -13.113142      0.000000     13.328107   :          131 [        11         10          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164264      9.346253      0.000000     13.808139   :           10 [        10          0          0 ] :       1.0000
                10    13.176224     -4.129384      0.000000     13.808139   :            1 [         1          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.384101     13.838132      0.000000     14.042002   :           23 [        11          1          0 ] :       1.0000
                12    13.176224      4.854374      0.000000     14.042002   :           13 [         1          1          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]   1 [Cr 3dxy]        13
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.593388     -1.738956     -6.601980      7.303134   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      13 pairs       1
                 2     5.186775      2.752923     -6.601980      8.835573   :           13 [         1          1          0 ] :       1.0000
shell       3 of total      13 pairs       1
                 3    -2.593388      7.244802     -6.601980     10.138982   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      13 pairs       1
                 4     5.186775     -6.230835     -6.601980     10.455242   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      13 pairs       1
                 5   -10.373550      2.752923     -6.601980     12.600606   :           11 [        11          0          0 ] :       1.0000
shell       6 of total      13 pairs       1
                 6    -2.593388    -10.722714     -6.601980     12.856453   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.373550     -6.230835     -6.601980     13.784774   :          143 [        11         11          0 ] :       1.0000
shell       8 of total      13 pairs       1
                 8     5.186775     11.736681     -6.601980     14.430470   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      13 pairs       1
                 9    12.966938     -1.738956     -6.601980     14.654405   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      13 pairs       1
                10    12.966938      7.244802     -6.601980     16.254684   :           26 [         2          2          0 ] :       1.0000
shell      11 of total      13 pairs       1
                11   -10.373550     11.736681     -6.601980     16.998422   :           23 [        11          1          0 ] :       1.0000
shell      12 of total      13 pairs       1
                12     5.186775    -15.214593     -6.601980     17.377359   :          133 [         1         11          0 ] :       1.0000
shell      13 of total      13 pairs       1
                13    -2.593388     16.228560     -6.601980     17.710956   :           24 [         0          2          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]   2 [O_1_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -3.115268     -4.091257      5.146570   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546      5.868490     -4.091257      7.156918   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617      1.376611     -4.091257      8.714797   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708      1.376611     -4.091257      9.081238   :           11 [        11          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617     -7.607147     -4.091257     11.485700   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708     -7.607147     -4.091257     11.766159   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546    -12.099026     -4.091257     12.773751   :          132 [         0         11          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617     10.360369     -4.091257     13.468106   :           25 [         1          2          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708     10.360369     -4.091257     13.708066   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546     14.852248     -4.091257     15.406868   :           24 [         0          2          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780     -3.115268     -4.091257     16.189185   :           14 [         2          1          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871     -3.115268     -4.091257     16.587107   :          142 [        10         11          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780      5.868490     -4.091257     16.935879   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871      5.868490     -4.091257     17.316651   :           10 [        10          0          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]   3 [O_2_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933      1.376611     -4.091257      5.146832   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229     -3.115268     -4.091257      7.156542   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229      5.868490     -4.091257      8.714951   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933     -7.607147     -4.091257      9.080942   :            1 [         1          0          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933     10.360369     -4.091257     11.486169   :           25 [         1          2          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096     -3.115268     -4.091257     11.766274   :           14 [         2          1          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096      5.868490     -4.091257     12.774172   :           26 [         2          2          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392      1.376611     -4.091257     13.467906   :           11 [        11          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229    -12.099026     -4.091257     13.707575   :          132 [         0         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392     -7.607147     -4.091257     15.406431   :          143 [        11         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229     14.852248     -4.091257     16.189517   :           24 [         0          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096    -12.099026     -4.091257     16.586945   :            2 [         2          0          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392     10.360369     -4.091257     16.935958   :           23 [        11          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933    -16.590905     -4.091257     17.316262   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]   4 [O_3_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.013667     -4.091257      4.948895   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -3.478212     -4.091257      7.465854   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775      5.505546     -4.091257      8.599538   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388     -7.970091     -4.091257      9.326649   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388      9.997425     -4.091257     11.109120   :           12 [         0          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550     -3.478212     -4.091257     11.681048   :          143 [        11         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      5.505546     -4.091257     12.436236   :           11 [        11          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938      1.013667     -4.091257     13.634786   :           14 [         2          1          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775    -12.461970     -4.091257     14.104670   :          133 [         1         11          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.970091     -4.091257     15.760781   :            2 [         2          0          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775     14.489304     -4.091257     15.924226   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550    -12.461970     -4.091257     16.722728   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938      9.997425     -4.091257     16.876859   :           26 [         2          2          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388    -16.953849     -4.091257     17.632272   :          120 [         0         10          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]   5 [O_4_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.977229     -0.362644      8.182514      9.584251   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     2.802933      4.129235      8.182514      9.584391   :          157 [         1          1          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802933     -4.854523      8.182514      9.918486   :          145 [         1          0          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977229      8.621114      8.182514     12.886037   :          156 [         0          1          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.977229     -9.346402      8.182514     13.382137   :          276 [         0         11          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583096     -0.362644      8.182514     13.382338   :          158 [         2          1          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757392      4.129235      8.182514     15.708443   :          155 [        11          0          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8     2.802933     13.112993      8.182514     15.708614   :          169 [         1          2          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757392     -4.854523      8.182514     15.914490   :          287 [        11         11          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10    10.583096      8.621114      8.182514     15.914743   :          170 [         2          2          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11     2.802933    -13.838281      8.182514     16.318946   :          277 [         1         11          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12    10.583096     -9.346402      8.182514     16.319029   :          146 [         2          0          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977229     -0.362644    -16.365028     17.109017   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     2.802933      4.129235    -16.365028     17.109096   :           13 [         1          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.802933     -4.854523    -16.365028     17.298468   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]   6 [O_5_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -0.362644      8.182514      8.193226   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570617      4.129235      8.182514     11.887740   :          157 [         1          1          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209546      8.621114      8.182514     11.887853   :          156 [         0          1          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570617     -4.854523      8.182514     12.158708   :          145 [         1          0          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989708      4.129235      8.182514     12.158929   :          155 [        11          0          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209546     -9.346402      8.182514     12.423876   :          276 [         0         11          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989708     -4.854523      8.182514     12.423984   :          287 [        11         11          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209546     -0.362644    -16.365028     16.370387   :            0 [         0          0          0 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570617     13.112993      8.182514     17.210995   :          169 [         1          2          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    15.350780     -0.362644      8.182514     17.399180   :          158 [         2          1          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989708     13.112993      8.182514     17.399412   :          167 [        11          1          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12     7.570617    -13.838281      8.182514     17.769800   :          277 [         1         11          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.769871     -0.362644      8.182514     17.770028   :          286 [        10         11          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989708    -13.838281      8.182514     17.952354   :          275 [        11         10          1 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]   7 [O_6_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -4.491580      8.182514      9.687801   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      0.000299      8.182514      9.687940   :          157 [         1          1          1 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      4.492178      8.182514      9.688078   :          156 [         0          1          1 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -8.983459      8.182514     13.212066   :          145 [         1          0          1 ] :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550      0.000299      8.182514     13.212270   :          155 [        11          0          1 ] :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      8.984057      8.182514     13.212474   :          169 [         1          2          1 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388    -13.475338      8.182514     15.976981   :          276 [         0         11          1 ] :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550     -8.983459      8.182514     15.977065   :          287 [        11         11          1 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938     -4.491580      8.182514     15.977149   :          158 [         2          1          1 ] :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938      4.492178      8.182514     15.977318   :          170 [         2          2          1 ] :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      8.984057      8.182514     15.977402   :          167 [        11          1          1 ] :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388     13.475936      8.182514     15.977486   :          168 [         0          2          1 ] :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388     -4.491580    -16.365028     17.167239   :            0 [         0          0          0 ] :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775      0.000299    -16.365028     17.167317   :           13 [         1          1          0 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388      4.492178    -16.365028     17.167396   :           12 [         0          1          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]   8 [O_7_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674      1.376461      4.091257      5.146651   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489     -3.115418      4.091257      7.156787   :          145 [         1          0          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489      5.868340      4.091257      8.714998   :          157 [         1          1          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674     -7.607297      4.091257      9.080987   :          276 [         0         11          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674     10.360219      4.091257     11.485970   :          156 [         0          1          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837     -3.115418      4.091257     11.766080   :          287 [        11         11          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837      5.868340      4.091257     12.773889   :          155 [        11          0          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651      1.376461      4.091257     13.468136   :          158 [         2          1          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489    -12.099176      4.091257     13.707802   :          277 [         1         11          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651     -7.607297      4.091257     15.406720   :          146 [         2          0          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489     14.852098      4.091257     16.189460   :          169 [         1          2          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837    -12.099176      4.091257     16.586888   :          275 [        11         10          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651     10.360219      4.091257     16.936062   :          170 [         2          2          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674    -16.591055      4.091257     17.316364   :          264 [         0         10          1 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]   9 [O_8_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -3.115418      4.091257      5.146651   :          144 [         0          0          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      5.868340      4.091257      7.156787   :          156 [         0          1          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      1.376461      4.091257      8.714998   :          155 [        11          0          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      1.376461      4.091257      9.080987   :          157 [         1          1          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -7.607297      4.091257     11.485970   :          287 [        11         11          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -7.607297      4.091257     11.766080   :          145 [         1          0          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286    -12.099176      4.091257     12.773889   :          276 [         0         11          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876     10.360219      4.091257     13.468136   :          167 [        11          1          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449     10.360219      4.091257     13.707802   :          169 [         1          2          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286     14.852098      4.091257     15.406720   :          168 [         0          2          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -3.115418      4.091257     16.189460   :          286 [        10         11          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -3.115418      4.091257     16.586888   :          158 [         2          1          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039      5.868340      4.091257     16.936062   :          154 [        10          0          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612      5.868340      4.091257     17.316364   :          170 [         2          2          1 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  10 [O_9_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.013967      4.091257      4.948957   :          157 [         1          1          1 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -3.477912      4.091257      7.465715   :          144 [         0          0          1 ] :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775      5.505846      4.091257      8.599730   :          156 [         0          1          1 ] :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388     -7.969791      4.091257      9.326393   :          145 [         1          0          1 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388      9.997725      4.091257     11.109390   :          169 [         1          2          1 ] :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550     -3.477912      4.091257     11.680959   :          158 [         2          1          1 ] :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      5.505846      4.091257     12.436369   :          170 [         2          2          1 ] :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938      1.013967      4.091257     13.634808   :          155 [        11          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775    -12.461670      4.091257     14.104405   :          276 [         0         11          1 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.969791      4.091257     15.760629   :          287 [        11         11          1 ] :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775     14.489604      4.091257     15.924498   :          168 [         0          2          1 ] :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550    -12.461670      4.091257     16.722504   :          146 [         2          0          1 ] :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938      9.997725      4.091257     16.877036   :          167 [        11          1          1 ] :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388    -16.953549      4.091257     17.631984   :          277 [         1         11          1 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  11 [O_10_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -0.362794     -8.182514      8.193240   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570358      4.129085     -8.182514     11.887523   :           11 [        11          0          0 ] :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209805      8.620964     -8.182514     11.887749   :           12 [         0          1          0 ] :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570358     -4.854673     -8.182514     12.158606   :          143 [        11         11          0 ] :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989968      4.129085     -8.182514     12.159049   :           13 [         1          1          0 ] :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209805     -9.346552     -8.182514     12.423993   :          132 [         0         11          0 ] :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989968     -4.854673     -8.182514     12.424209   :            1 [         1          0          0 ] :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209805     -0.362794     16.365028     16.370394   :          144 [         0          0          1 ] :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570358     13.112843     -8.182514     17.210767   :           23 [        11          1          0 ] :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350520     -0.362794     -8.182514     17.398955   :          142 [        10         11          0 ] :       1.0000
shell      11 of total      14 pairs       1
                11     7.989968     13.112843     -8.182514     17.399419   :           25 [         1          2          0 ] :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570358    -13.838431     -8.182514     17.769807   :          131 [        11         10          0 ] :       1.0000
shell      13 of total      14 pairs       1
                13    15.770130     -0.362794     -8.182514     17.770261   :           14 [         2          1          0 ] :       1.0000
shell      14 of total      14 pairs       1
                14     7.989968    -13.838431     -8.182514     17.952585   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  12 [O_11_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.976970     -0.362794     -8.182514      9.584122   :           13 [         1          1          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.803193      4.129085     -8.182514      9.584402   :           12 [         0          1          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.803193     -4.854673     -8.182514      9.918633   :            0 [         0          0          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4     4.976970      8.620964     -8.182514     12.885837   :           25 [         1          2          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5     4.976970     -9.346552     -8.182514     13.382145   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583355     -0.362794     -8.182514     13.382547   :           11 [        11          0          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757133      4.129085     -8.182514     15.708193   :           26 [         2          2          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.803193     13.112843     -8.182514     15.708535   :           24 [         0          2          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757133     -4.854673     -8.182514     15.914328   :           14 [         2          1          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583355      8.620964     -8.182514     15.914835   :           23 [        11          1          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    -2.803193    -13.838431     -8.182514     16.319118   :          132 [         0         11          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583355     -9.346552     -8.182514     16.319283   :          143 [        11         11          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970     -0.362794     16.365028     17.108945   :          157 [         1          1          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193      4.129085     16.365028     17.109102   :          156 [         0          1          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15    -2.803193     -4.854673     16.365028     17.298552   :          144 [         0          0          1 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  13 [O_12_2py]        15
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388     -4.491280     -8.182514      9.687662   :            1 [         1          0          0 ] :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775      0.000599     -8.182514      9.687940   :            0 [         0          0          0 ] :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388      4.492478     -8.182514      9.688217   :           13 [         1          1          0 ] :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775     -8.983159     -8.182514     13.211863   :          132 [         0         11          0 ] :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550      0.000599     -8.182514     13.212270   :           14 [         2          1          0 ] :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775      8.984357     -8.182514     13.212677   :           12 [         0          1          0 ] :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388    -13.475038     -8.182514     15.976728   :          133 [         1         11          0 ] :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550     -8.983159     -8.182514     15.976897   :            2 [         2          0          0 ] :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938     -4.491280     -8.182514     15.977065   :          143 [        11         11          0 ] :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938      4.492478     -8.182514     15.977402   :           11 [        11          0          0 ] :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550      8.984357     -8.182514     15.977570   :           26 [         2          2          0 ] :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388     13.476236     -8.182514     15.977739   :           25 [         1          2          0 ] :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388     -4.491280     16.365028     17.167161   :          145 [         1          0          1 ] :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775      0.000599     16.365028     17.167317   :          144 [         0          0          1 ] :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388      4.492478     16.365028     17.167474   :          157 [         1          1          1 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  14 [O_13_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.383582      1.376761    -12.273771     12.578648   :           13 [         1          1          0 ] :       1.0000
                 2     2.383582      1.376761     12.273771     12.578648   :          157 [         1          1          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396580     -3.115118    -12.273771     13.764901   :            0 [         0          0          0 ] :       1.0000
                 4    -5.396580     -3.115118     12.273771     13.764901   :          144 [         0          0          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5     2.383582     -7.606997    -12.273771     14.635345   :            1 [         1          0          0 ] :       1.0000
                 6     2.383582     -7.606997     12.273771     14.635345   :          145 [         1          0          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7    -5.396580      5.868640    -12.273771     14.635897   :           12 [         0          1          0 ] :       1.0000
                 8    -5.396580      5.868640     12.273771     14.635897   :          156 [         0          1          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9    10.163745     -3.115118    -12.273771     16.237338   :           14 [         2          1          0 ] :       1.0000
                10    10.163745     -3.115118     12.273771     16.237338   :          158 [         2          1          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11     2.383582     10.360519    -12.273771     16.237835   :           25 [         1          2          0 ] :       1.0000
                12     2.383582     10.360519     12.273771     16.237835   :          169 [         1          2          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13    10.163745      5.868640    -12.273771     16.981994   :           26 [         2          2          0 ] :       1.0000
                14    10.163745      5.868640     12.273771     16.981994   :          170 [         2          2          1 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  15 [O_14_2py]        14
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.383582      1.376761    -12.273771     12.578648   :            0 [         0          0          0 ] :       1.0000
                 2    -2.383582      1.376761     12.273771     12.578648   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396580     -3.115118    -12.273771     13.764901   :            1 [         1          0          0 ] :       1.0000
                 4     5.396580     -3.115118     12.273771     13.764901   :          145 [         1          0          1 ] :       1.0000
shell       3 of total       7 pairs       2
                 5    -2.383582     -7.606997    -12.273771     14.635345   :          132 [         0         11          0 ] :       1.0000
                 6    -2.383582     -7.606997     12.273771     14.635345   :          276 [         0         11          1 ] :       1.0000
shell       4 of total       7 pairs       2
                 7     5.396580      5.868640    -12.273771     14.635897   :           13 [         1          1          0 ] :       1.0000
                 8     5.396580      5.868640     12.273771     14.635897   :          157 [         1          1          1 ] :       1.0000
shell       5 of total       7 pairs       2
                 9   -10.163745     -3.115118    -12.273771     16.237338   :          143 [        11         11          0 ] :       1.0000
                10   -10.163745     -3.115118     12.273771     16.237338   :          287 [        11         11          1 ] :       1.0000
shell       6 of total       7 pairs       2
                11    -2.383582     10.360519    -12.273771     16.237835   :           12 [         0          1          0 ] :       1.0000
                12    -2.383582     10.360519     12.273771     16.237835   :          156 [         0          1          1 ] :       1.0000
shell       7 of total       7 pairs       2
                13   -10.163745      5.868640    -12.273771     16.981994   :           11 [        11          0          0 ] :       1.0000
                14   -10.163745      5.868640     12.273771     16.981994   :          155 [        11          0          1 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  16 [O_15_2py]        18
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000     -3.478511    -12.273771     12.757174   :            0 [         0          0          0 ] :       1.0000
                 2     0.000000     -3.478511     12.273771     12.757174   :          144 [         0          0          1 ] :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000      5.505247    -12.273771     13.451885   :           12 [         0          1          0 ] :       1.0000
                 4     0.000000      5.505247     12.273771     13.451885   :          156 [         0          1          1 ] :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163      1.013368    -12.273771     14.567200   :           11 [        11          0          0 ] :       1.0000
                 6    -7.780163      1.013368     12.273771     14.567200   :          155 [        11          0          1 ] :       1.0000
                 7     7.780163      1.013368    -12.273771     14.567200   :           13 [         1          1          0 ] :       1.0000
                 8     7.780163      1.013368     12.273771     14.567200   :          157 [         1          1          1 ] :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163     -7.970390    -12.273771     16.574182   :          143 [        11         11          0 ] :       1.0000
                10    -7.780163     -7.970390     12.273771     16.574182   :          287 [        11         11          1 ] :       1.0000
                11     7.780163     -7.970390    -12.273771     16.574182   :            1 [         1          0          0 ] :       1.0000
                12     7.780163     -7.970390     12.273771     16.574182   :          145 [         1          0          1 ] :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000    -12.462269    -12.273771     17.491530   :          132 [         0         11          0 ] :       1.0000
                14     0.000000    -12.462269     12.273771     17.491530   :          276 [         0         11          1 ] :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163      9.997126    -12.273771     17.638563   :           23 [        11          1          0 ] :       1.0000
                16    -7.780163      9.997126     12.273771     17.638563   :          167 [        11          1          1 ] :       1.0000
                17     7.780163      9.997126    -12.273771     17.638563   :           25 [         1          2          0 ] :       1.0000
                18     7.780163      9.997126     12.273771     17.638563   :          169 [         1          2          1 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  17 [O_16_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.384101      4.129384      0.000000      4.768202   :           12 [         0          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.384101     -4.854374      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
                 3     5.396061     -0.362495      0.000000      5.408224   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164264     -0.362495      0.000000     10.170726   :           11 [        11          0          0 ] :       1.0000
                 5     5.396061      8.621263      0.000000     10.170726   :           25 [         1          2          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396061     -9.346253      0.000000     10.792123   :            1 [         1          0          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164264      8.621263      0.000000     13.328107   :           23 [        11          1          0 ] :       1.0000
                 8    -2.384101     13.113142      0.000000     13.328107   :           24 [         0          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164264     -9.346253      0.000000     13.808139   :          143 [        11         11          0 ] :       1.0000
                10    13.176224      4.129384      0.000000     13.808139   :           26 [         2          2          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11    -2.384101    -13.838132      0.000000     14.042002   :          132 [         0         11          0 ] :       1.0000
                12    13.176224     -4.854374      0.000000     14.042002   :           14 [         2          1          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  18 [O_17_2py]        12
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.384101      4.129384      0.000000      4.768202   :           13 [         1          1          0 ] :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396061     -0.362495      0.000000      5.408224   :            0 [         0          0          0 ] :       1.0000
                 3     2.384101     -4.854374      0.000000      5.408224   :            1 [         1          0          0 ] :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396061      8.621263      0.000000     10.170726   :           12 [         0          1          0 ] :       1.0000
                 5    10.164264     -0.362495      0.000000     10.170726   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396061     -9.346253      0.000000     10.792123   :          132 [         0         11          0 ] :       1.0000
shell       5 of total       7 pairs       2
                 7     2.384101     13.113142      0.000000     13.328107   :           25 [         1          2          0 ] :       1.0000
                 8    10.164264      8.621263      0.000000     13.328107   :           26 [         2          2          0 ] :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176224      4.129384      0.000000     13.808139   :           11 [        11          0          0 ] :       1.0000
                10    10.164264     -9.346253      0.000000     13.808139   :            2 [         2          0          0 ] :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176224     -4.854374      0.000000     14.042002   :          143 [        11         11          0 ] :       1.0000
                12     2.384101    -13.838132      0.000000     14.042002   :          133 [         1         11          0 ] :       1.0000
center             center            number of pairs
 19 [O_18_2py]  19 [O_18_2py]        19
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :          143 [        11         11          0 ] :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :           11 [        11          0          0 ] :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :          132 [         0         11          0 ] :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :           12 [         0          1          0 ] :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :            1 [         1          0          0 ] :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :           13 [         1          1          0 ] :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :          142 [        10         11          0 ] :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :          131 [        11         10          0 ] :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :           23 [        11          1          0 ] :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :          133 [         1         11          0 ] :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :           25 [         1          2          0 ] :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :           14 [         2          1          0 ] :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :          130 [        10         10          0 ] :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :           10 [        10          0          0 ] :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :          120 [         0         10          0 ] :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :           24 [         0          2          0 ] :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :            2 [         2          0          0 ] :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :           26 [         2          2          0 ] :       1.0000
