
 Pairs from center to site

center             site_B            number of pairs
    1 [Ni 3dxy]   1 Ni          201
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total      11 pairs      12
                 2    -3.947638     -3.947638      0.000000      5.582803   :       1.0000
                 3    -3.947638      0.000000     -3.947638      5.582803   :       1.0000
                 4    -3.947638      0.000000      3.947638      5.582803   :       1.0000
                 5    -3.947638      3.947638      0.000000      5.582803   :       1.0000
                 6     0.000000     -3.947638     -3.947638      5.582803   :       1.0000
                 7     0.000000     -3.947638      3.947638      5.582803   :       1.0000
                 8     0.000000      3.947638     -3.947638      5.582803   :       1.0000
                 9     0.000000      3.947638      3.947638      5.582803   :       1.0000
                10     3.947638     -3.947638      0.000000      5.582803   :       1.0000
                11     3.947638      0.000000     -3.947638      5.582803   :       1.0000
                12     3.947638      0.000000      3.947638      5.582803   :       1.0000
                13     3.947638      3.947638      0.000000      5.582803   :       1.0000
shell       3 of total      11 pairs       6
                14    -7.895276      0.000000      0.000000      7.895276   :       1.0000
                15     0.000000     -7.895276      0.000000      7.895276   :       1.0000
                16     0.000000      0.000000     -7.895276      7.895276   :       1.0000
                17     0.000000      0.000000      7.895276      7.895276   :       1.0000
                18     0.000000      7.895276      0.000000      7.895276   :       1.0000
                19     7.895276      0.000000      0.000000      7.895276   :       1.0000
shell       4 of total      11 pairs      24
                20    -7.895276     -3.947638     -3.947638      9.669698   :       1.0000
                21    -7.895276     -3.947638      3.947638      9.669698   :       1.0000
                22    -7.895276      3.947638     -3.947638      9.669698   :       1.0000
                23    -7.895276      3.947638      3.947638      9.669698   :       1.0000
                24    -3.947638     -7.895276     -3.947638      9.669698   :       1.0000
                25    -3.947638     -7.895276      3.947638      9.669698   :       1.0000
                26    -3.947638     -3.947638     -7.895276      9.669698   :       1.0000
                27    -3.947638     -3.947638      7.895276      9.669698   :       1.0000
                28    -3.947638      3.947638     -7.895276      9.669698   :       1.0000
                29    -3.947638      3.947638      7.895276      9.669698   :       1.0000
                30    -3.947638      7.895276     -3.947638      9.669698   :       1.0000
                31    -3.947638      7.895276      3.947638      9.669698   :       1.0000
                32     3.947638     -7.895276     -3.947638      9.669698   :       1.0000
                33     3.947638     -7.895276      3.947638      9.669698   :       1.0000
                34     3.947638     -3.947638     -7.895276      9.669698   :       1.0000
                35     3.947638     -3.947638      7.895276      9.669698   :       1.0000
                36     3.947638      3.947638     -7.895276      9.669698   :       1.0000
                37     3.947638      3.947638      7.895276      9.669698   :       1.0000
                38     3.947638      7.895276     -3.947638      9.669698   :       1.0000
                39     3.947638      7.895276      3.947638      9.669698   :       1.0000
                40     7.895276     -3.947638     -3.947638      9.669698   :       1.0000
                41     7.895276     -3.947638      3.947638      9.669698   :       1.0000
                42     7.895276      3.947638     -3.947638      9.669698   :       1.0000
                43     7.895276      3.947638      3.947638      9.669698   :       1.0000
shell       5 of total      11 pairs      12
                44    -7.895276     -7.895276      0.000000     11.165606   :       1.0000
                45    -7.895276      0.000000     -7.895276     11.165606   :       1.0000
                46    -7.895276      0.000000      7.895276     11.165606   :       1.0000
                47    -7.895276      7.895276      0.000000     11.165606   :       1.0000
                48     0.000000     -7.895276     -7.895276     11.165606   :       1.0000
                49     0.000000     -7.895276      7.895276     11.165606   :       1.0000
                50     0.000000      7.895276     -7.895276     11.165606   :       1.0000
                51     0.000000      7.895276      7.895276     11.165606   :       1.0000
                52     7.895276     -7.895276      0.000000     11.165606   :       1.0000
                53     7.895276      0.000000     -7.895276     11.165606   :       1.0000
                54     7.895276      0.000000      7.895276     11.165606   :       1.0000
                55     7.895276      7.895276      0.000000     11.165606   :       1.0000
shell       6 of total      11 pairs      24
                56   -11.842914     -3.947638      0.000000     12.483527   :       1.0000
                57   -11.842914      0.000000     -3.947638     12.483527   :       1.0000
                58   -11.842914      0.000000      3.947638     12.483527   :       1.0000
                59   -11.842914      3.947638      0.000000     12.483527   :       1.0000
                60    -3.947638    -11.842914      0.000000     12.483527   :       1.0000
                61    -3.947638      0.000000    -11.842914     12.483527   :       1.0000
                62    -3.947638      0.000000     11.842914     12.483527   :       1.0000
                63    -3.947638     11.842914      0.000000     12.483527   :       1.0000
                64     0.000000    -11.842914     -3.947638     12.483527   :       1.0000
                65     0.000000    -11.842914      3.947638     12.483527   :       1.0000
                66     0.000000     -3.947638    -11.842914     12.483527   :       1.0000
                67     0.000000     -3.947638     11.842914     12.483527   :       1.0000
                68     0.000000      3.947638    -11.842914     12.483527   :       1.0000
                69     0.000000      3.947638     11.842914     12.483527   :       1.0000
                70     0.000000     11.842914     -3.947638     12.483527   :       1.0000
                71     0.000000     11.842914      3.947638     12.483527   :       1.0000
                72     3.947638    -11.842914      0.000000     12.483527   :       1.0000
                73     3.947638      0.000000    -11.842914     12.483527   :       1.0000
                74     3.947638      0.000000     11.842914     12.483527   :       1.0000
                75     3.947638     11.842914      0.000000     12.483527   :       1.0000
                76    11.842914     -3.947638      0.000000     12.483527   :       1.0000
                77    11.842914      0.000000     -3.947638     12.483527   :       1.0000
                78    11.842914      0.000000      3.947638     12.483527   :       1.0000
                79    11.842914      3.947638      0.000000     12.483527   :       1.0000
shell       7 of total      11 pairs       8
                80    -7.895276     -7.895276     -7.895276     13.675019   :       1.0000
                81    -7.895276     -7.895276      7.895276     13.675019   :       1.0000
                82    -7.895276      7.895276     -7.895276     13.675019   :       1.0000
                83    -7.895276      7.895276      7.895276     13.675019   :       1.0000
                84     7.895276     -7.895276     -7.895276     13.675019   :       1.0000
                85     7.895276     -7.895276      7.895276     13.675019   :       1.0000
                86     7.895276      7.895276     -7.895276     13.675019   :       1.0000
                87     7.895276      7.895276      7.895276     13.675019   :       1.0000
shell       8 of total      11 pairs      48
                88   -11.842914     -7.895276     -3.947638     14.770708   :       1.0000
                89   -11.842914     -7.895276      3.947638     14.770708   :       1.0000
                90   -11.842914     -3.947638     -7.895276     14.770708   :       1.0000
                91   -11.842914     -3.947638      7.895276     14.770708   :       1.0000
                92   -11.842914      3.947638     -7.895276     14.770708   :       1.0000
                93   -11.842914      3.947638      7.895276     14.770708   :       1.0000
                94   -11.842914      7.895276     -3.947638     14.770708   :       1.0000
                95   -11.842914      7.895276      3.947638     14.770708   :       1.0000
                96    -7.895276    -11.842914     -3.947638     14.770708   :       1.0000
                97    -7.895276    -11.842914      3.947638     14.770708   :       1.0000
                98    -7.895276     -3.947638    -11.842914     14.770708   :       1.0000
                99    -7.895276     -3.947638     11.842914     14.770708   :       1.0000
               100    -7.895276      3.947638    -11.842914     14.770708   :       1.0000
               101    -7.895276      3.947638     11.842914     14.770708   :       1.0000
               102    -7.895276     11.842914     -3.947638     14.770708   :       1.0000
               103    -7.895276     11.842914      3.947638     14.770708   :       1.0000
               104    -3.947638    -11.842914     -7.895276     14.770708   :       1.0000
               105    -3.947638    -11.842914      7.895276     14.770708   :       1.0000
               106    -3.947638     -7.895276    -11.842914     14.770708   :       1.0000
               107    -3.947638     -7.895276     11.842914     14.770708   :       1.0000
               108    -3.947638      7.895276    -11.842914     14.770708   :       1.0000
               109    -3.947638      7.895276     11.842914     14.770708   :       1.0000
               110    -3.947638     11.842914     -7.895276     14.770708   :       1.0000
               111    -3.947638     11.842914      7.895276     14.770708   :       1.0000
               112     3.947638    -11.842914     -7.895276     14.770708   :       1.0000
               113     3.947638    -11.842914      7.895276     14.770708   :       1.0000
               114     3.947638     -7.895276    -11.842914     14.770708   :       1.0000
               115     3.947638     -7.895276     11.842914     14.770708   :       1.0000
               116     3.947638      7.895276    -11.842914     14.770708   :       1.0000
               117     3.947638      7.895276     11.842914     14.770708   :       1.0000
               118     3.947638     11.842914     -7.895276     14.770708   :       1.0000
               119     3.947638     11.842914      7.895276     14.770708   :       1.0000
               120     7.895276    -11.842914     -3.947638     14.770708   :       1.0000
               121     7.895276    -11.842914      3.947638     14.770708   :       1.0000
               122     7.895276     -3.947638    -11.842914     14.770708   :       1.0000
               123     7.895276     -3.947638     11.842914     14.770708   :       1.0000
               124     7.895276      3.947638    -11.842914     14.770708   :       1.0000
               125     7.895276      3.947638     11.842914     14.770708   :       1.0000
               126     7.895276     11.842914     -3.947638     14.770708   :       1.0000
               127     7.895276     11.842914      3.947638     14.770708   :       1.0000
               128    11.842914     -7.895276     -3.947638     14.770708   :       1.0000
               129    11.842914     -7.895276      3.947638     14.770708   :       1.0000
               130    11.842914     -3.947638     -7.895276     14.770708   :       1.0000
               131    11.842914     -3.947638      7.895276     14.770708   :       1.0000
               132    11.842914      3.947638     -7.895276     14.770708   :       1.0000
               133    11.842914      3.947638      7.895276     14.770708   :       1.0000
               134    11.842914      7.895276     -3.947638     14.770708   :       1.0000
               135    11.842914      7.895276      3.947638     14.770708   :       1.0000
shell       9 of total      11 pairs       6
               136   -15.790552      0.000000      0.000000     15.790552   :       1.0000
               137     0.000000    -15.790552      0.000000     15.790552   :       1.0000
               138     0.000000      0.000000    -15.790552     15.790552   :       1.0000
               139     0.000000      0.000000     15.790552     15.790552   :       1.0000
               140     0.000000     15.790552      0.000000     15.790552   :       1.0000
               141    15.790552      0.000000      0.000000     15.790552   :       1.0000
shell      10 of total      11 pairs      36
               142   -15.790552     -3.947638     -3.947638     16.748409   :       1.0000
               143   -15.790552     -3.947638      3.947638     16.748409   :       1.0000
               144   -15.790552      3.947638     -3.947638     16.748409   :       1.0000
               145   -15.790552      3.947638      3.947638     16.748409   :       1.0000
               146   -11.842914    -11.842914      0.000000     16.748409   :       1.0000
               147   -11.842914      0.000000    -11.842914     16.748409   :       1.0000
               148   -11.842914      0.000000     11.842914     16.748409   :       1.0000
               149   -11.842914     11.842914      0.000000     16.748409   :       1.0000
               150    -3.947638    -15.790552     -3.947638     16.748409   :       1.0000
               151    -3.947638    -15.790552      3.947638     16.748409   :       1.0000
               152    -3.947638     -3.947638    -15.790552     16.748409   :       1.0000
               153    -3.947638     -3.947638     15.790552     16.748409   :       1.0000
               154    -3.947638      3.947638    -15.790552     16.748409   :       1.0000
               155    -3.947638      3.947638     15.790552     16.748409   :       1.0000
               156    -3.947638     15.790552     -3.947638     16.748409   :       1.0000
               157    -3.947638     15.790552      3.947638     16.748409   :       1.0000
               158     0.000000    -11.842914    -11.842914     16.748409   :       1.0000
               159     0.000000    -11.842914     11.842914     16.748409   :       1.0000
               160     0.000000     11.842914    -11.842914     16.748409   :       1.0000
               161     0.000000     11.842914     11.842914     16.748409   :       1.0000
               162     3.947638    -15.790552     -3.947638     16.748409   :       1.0000
               163     3.947638    -15.790552      3.947638     16.748409   :       1.0000
               164     3.947638     -3.947638    -15.790552     16.748409   :       1.0000
               165     3.947638     -3.947638     15.790552     16.748409   :       1.0000
               166     3.947638      3.947638    -15.790552     16.748409   :       1.0000
               167     3.947638      3.947638     15.790552     16.748409   :       1.0000
               168     3.947638     15.790552     -3.947638     16.748409   :       1.0000
               169     3.947638     15.790552      3.947638     16.748409   :       1.0000
               170    11.842914    -11.842914      0.000000     16.748409   :       1.0000
               171    11.842914      0.000000    -11.842914     16.748409   :       1.0000
               172    11.842914      0.000000     11.842914     16.748409   :       1.0000
               173    11.842914     11.842914      0.000000     16.748409   :       1.0000
               174    15.790552     -3.947638     -3.947638     16.748409   :       1.0000
               175    15.790552     -3.947638      3.947638     16.748409   :       1.0000
               176    15.790552      3.947638     -3.947638     16.748409   :       1.0000
               177    15.790552      3.947638      3.947638     16.748409   :       1.0000
shell      11 of total      11 pairs      24
               178   -15.790552     -7.895276      0.000000     17.654373   :       1.0000
               179   -15.790552      0.000000     -7.895276     17.654373   :       1.0000
               180   -15.790552      0.000000      7.895276     17.654373   :       1.0000
               181   -15.790552      7.895276      0.000000     17.654373   :       1.0000
               182    -7.895276    -15.790552      0.000000     17.654373   :       1.0000
               183    -7.895276      0.000000    -15.790552     17.654373   :       1.0000
               184    -7.895276      0.000000     15.790552     17.654373   :       1.0000
               185    -7.895276     15.790552      0.000000     17.654373   :       1.0000
               186     0.000000    -15.790552     -7.895276     17.654373   :       1.0000
               187     0.000000    -15.790552      7.895276     17.654373   :       1.0000
               188     0.000000     -7.895276    -15.790552     17.654373   :       1.0000
               189     0.000000     -7.895276     15.790552     17.654373   :       1.0000
               190     0.000000      7.895276    -15.790552     17.654373   :       1.0000
               191     0.000000      7.895276     15.790552     17.654373   :       1.0000
               192     0.000000     15.790552     -7.895276     17.654373   :       1.0000
               193     0.000000     15.790552      7.895276     17.654373   :       1.0000
               194     7.895276    -15.790552      0.000000     17.654373   :       1.0000
               195     7.895276      0.000000    -15.790552     17.654373   :       1.0000
               196     7.895276      0.000000     15.790552     17.654373   :       1.0000
               197     7.895276     15.790552      0.000000     17.654373   :       1.0000
               198    15.790552     -7.895276      0.000000     17.654373   :       1.0000
               199    15.790552      0.000000     -7.895276     17.654373   :       1.0000
               200    15.790552      0.000000      7.895276     17.654373   :       1.0000
               201    15.790552      7.895276      0.000000     17.654373   :       1.0000
center             site_B            number of pairs
    1 [Ni 3dxy]   2 O           188
               no        px            py            pz           |p|               weight
max shells:       8
shell       1 of total       8 pairs       6
                 1    -3.947638      0.000000      0.000000      3.947638   :       1.0000
                 2     0.000000     -3.947638      0.000000      3.947638   :       1.0000
                 3     0.000000      0.000000     -3.947638      3.947638   :       1.0000
                 4     0.000000      0.000000      3.947638      3.947638   :       1.0000
                 5     0.000000      3.947638      0.000000      3.947638   :       1.0000
                 6     3.947638      0.000000      0.000000      3.947638   :       1.0000
shell       2 of total       8 pairs       8
                 7    -3.947638     -3.947638     -3.947638      6.837509   :       1.0000
                 8    -3.947638     -3.947638      3.947638      6.837509   :       1.0000
                 9    -3.947638      3.947638     -3.947638      6.837509   :       1.0000
                10    -3.947638      3.947638      3.947638      6.837509   :       1.0000
                11     3.947638     -3.947638     -3.947638      6.837509   :       1.0000
                12     3.947638     -3.947638      3.947638      6.837509   :       1.0000
                13     3.947638      3.947638     -3.947638      6.837509   :       1.0000
                14     3.947638      3.947638      3.947638      6.837509   :       1.0000
shell       3 of total       8 pairs      24
                15    -7.895276     -3.947638      0.000000      8.827187   :       1.0000
                16    -7.895276      0.000000     -3.947638      8.827187   :       1.0000
                17    -7.895276      0.000000      3.947638      8.827187   :       1.0000
                18    -7.895276      3.947638      0.000000      8.827187   :       1.0000
                19    -3.947638     -7.895276      0.000000      8.827187   :       1.0000
                20    -3.947638      0.000000     -7.895276      8.827187   :       1.0000
                21    -3.947638      0.000000      7.895276      8.827187   :       1.0000
                22    -3.947638      7.895276      0.000000      8.827187   :       1.0000
                23     0.000000     -7.895276     -3.947638      8.827187   :       1.0000
                24     0.000000     -7.895276      3.947638      8.827187   :       1.0000
                25     0.000000     -3.947638     -7.895276      8.827187   :       1.0000
                26     0.000000     -3.947638      7.895276      8.827187   :       1.0000
                27     0.000000      3.947638     -7.895276      8.827187   :       1.0000
                28     0.000000      3.947638      7.895276      8.827187   :       1.0000
                29     0.000000      7.895276     -3.947638      8.827187   :       1.0000
                30     0.000000      7.895276      3.947638      8.827187   :       1.0000
                31     3.947638     -7.895276      0.000000      8.827187   :       1.0000
                32     3.947638      0.000000     -7.895276      8.827187   :       1.0000
                33     3.947638      0.000000      7.895276      8.827187   :       1.0000
                34     3.947638      7.895276      0.000000      8.827187   :       1.0000
                35     7.895276     -3.947638      0.000000      8.827187   :       1.0000
                36     7.895276      0.000000     -3.947638      8.827187   :       1.0000
                37     7.895276      0.000000      3.947638      8.827187   :       1.0000
                38     7.895276      3.947638      0.000000      8.827187   :       1.0000
shell       4 of total       8 pairs      30
                39   -11.842914      0.000000      0.000000     11.842914   :       1.0000
                40    -7.895276     -7.895276     -3.947638     11.842914   :       1.0000
                41    -7.895276     -7.895276      3.947638     11.842914   :       1.0000
                42    -7.895276     -3.947638     -7.895276     11.842914   :       1.0000
                43    -7.895276     -3.947638      7.895276     11.842914   :       1.0000
                44    -7.895276      3.947638     -7.895276     11.842914   :       1.0000
                45    -7.895276      3.947638      7.895276     11.842914   :       1.0000
                46    -7.895276      7.895276     -3.947638     11.842914   :       1.0000
                47    -7.895276      7.895276      3.947638     11.842914   :       1.0000
                48    -3.947638     -7.895276     -7.895276     11.842914   :       1.0000
                49    -3.947638     -7.895276      7.895276     11.842914   :       1.0000
                50    -3.947638      7.895276     -7.895276     11.842914   :       1.0000
                51    -3.947638      7.895276      7.895276     11.842914   :       1.0000
                52     0.000000    -11.842914      0.000000     11.842914   :       1.0000
                53     0.000000      0.000000    -11.842914     11.842914   :       1.0000
                54     0.000000      0.000000     11.842914     11.842914   :       1.0000
                55     0.000000     11.842914      0.000000     11.842914   :       1.0000
                56     3.947638     -7.895276     -7.895276     11.842914   :       1.0000
                57     3.947638     -7.895276      7.895276     11.842914   :       1.0000
                58     3.947638      7.895276     -7.895276     11.842914   :       1.0000
                59     3.947638      7.895276      7.895276     11.842914   :       1.0000
                60     7.895276     -7.895276     -3.947638     11.842914   :       1.0000
                61     7.895276     -7.895276      3.947638     11.842914   :       1.0000
                62     7.895276     -3.947638     -7.895276     11.842914   :       1.0000
                63     7.895276     -3.947638      7.895276     11.842914   :       1.0000
                64     7.895276      3.947638     -7.895276     11.842914   :       1.0000
                65     7.895276      3.947638      7.895276     11.842914   :       1.0000
                66     7.895276      7.895276     -3.947638     11.842914   :       1.0000
                67     7.895276      7.895276      3.947638     11.842914   :       1.0000
                68    11.842914      0.000000      0.000000     11.842914   :       1.0000
shell       5 of total       8 pairs      24
                69   -11.842914     -3.947638     -3.947638     13.092834   :       1.0000
                70   -11.842914     -3.947638      3.947638     13.092834   :       1.0000
                71   -11.842914      3.947638     -3.947638     13.092834   :       1.0000
                72   -11.842914      3.947638      3.947638     13.092834   :       1.0000
                73    -3.947638    -11.842914     -3.947638     13.092834   :       1.0000
                74    -3.947638    -11.842914      3.947638     13.092834   :       1.0000
                75    -3.947638     -3.947638    -11.842914     13.092834   :       1.0000
                76    -3.947638     -3.947638     11.842914     13.092834   :       1.0000
                77    -3.947638      3.947638    -11.842914     13.092834   :       1.0000
                78    -3.947638      3.947638     11.842914     13.092834   :       1.0000
                79    -3.947638     11.842914     -3.947638     13.092834   :       1.0000
                80    -3.947638     11.842914      3.947638     13.092834   :       1.0000
                81     3.947638    -11.842914     -3.947638     13.092834   :       1.0000
                82     3.947638    -11.842914      3.947638     13.092834   :       1.0000
                83     3.947638     -3.947638    -11.842914     13.092834   :       1.0000
                84     3.947638     -3.947638     11.842914     13.092834   :       1.0000
                85     3.947638      3.947638    -11.842914     13.092834   :       1.0000
                86     3.947638      3.947638     11.842914     13.092834   :       1.0000
                87     3.947638     11.842914     -3.947638     13.092834   :       1.0000
                88     3.947638     11.842914      3.947638     13.092834   :       1.0000
                89    11.842914     -3.947638     -3.947638     13.092834   :       1.0000
                90    11.842914     -3.947638      3.947638     13.092834   :       1.0000
                91    11.842914      3.947638     -3.947638     13.092834   :       1.0000
                92    11.842914      3.947638      3.947638     13.092834   :       1.0000
shell       6 of total       8 pairs      24
                93   -11.842914     -7.895276      0.000000     14.233411   :       1.0000
                94   -11.842914      0.000000     -7.895276     14.233411   :       1.0000
                95   -11.842914      0.000000      7.895276     14.233411   :       1.0000
                96   -11.842914      7.895276      0.000000     14.233411   :       1.0000
                97    -7.895276    -11.842914      0.000000     14.233411   :       1.0000
                98    -7.895276      0.000000    -11.842914     14.233411   :       1.0000
                99    -7.895276      0.000000     11.842914     14.233411   :       1.0000
               100    -7.895276     11.842914      0.000000     14.233411   :       1.0000
               101     0.000000    -11.842914     -7.895276     14.233411   :       1.0000
               102     0.000000    -11.842914      7.895276     14.233411   :       1.0000
               103     0.000000     -7.895276    -11.842914     14.233411   :       1.0000
               104     0.000000     -7.895276     11.842914     14.233411   :       1.0000
               105     0.000000      7.895276    -11.842914     14.233411   :       1.0000
               106     0.000000      7.895276     11.842914     14.233411   :       1.0000
               107     0.000000     11.842914     -7.895276     14.233411   :       1.0000
               108     0.000000     11.842914      7.895276     14.233411   :       1.0000
               109     7.895276    -11.842914      0.000000     14.233411   :       1.0000
               110     7.895276      0.000000    -11.842914     14.233411   :       1.0000
               111     7.895276      0.000000     11.842914     14.233411   :       1.0000
               112     7.895276     11.842914      0.000000     14.233411   :       1.0000
               113    11.842914     -7.895276      0.000000     14.233411   :       1.0000
               114    11.842914      0.000000     -7.895276     14.233411   :       1.0000
               115    11.842914      0.000000      7.895276     14.233411   :       1.0000
               116    11.842914      7.895276      0.000000     14.233411   :       1.0000
shell       7 of total       8 pairs      48
               117   -15.790552     -3.947638      0.000000     16.276528   :       1.0000
               118   -15.790552      0.000000     -3.947638     16.276528   :       1.0000
               119   -15.790552      0.000000      3.947638     16.276528   :       1.0000
               120   -15.790552      3.947638      0.000000     16.276528   :       1.0000
               121   -11.842914     -7.895276     -7.895276     16.276528   :       1.0000
               122   -11.842914     -7.895276      7.895276     16.276528   :       1.0000
               123   -11.842914      7.895276     -7.895276     16.276528   :       1.0000
               124   -11.842914      7.895276      7.895276     16.276528   :       1.0000
               125    -7.895276    -11.842914     -7.895276     16.276528   :       1.0000
               126    -7.895276    -11.842914      7.895276     16.276528   :       1.0000
               127    -7.895276     -7.895276    -11.842914     16.276528   :       1.0000
               128    -7.895276     -7.895276     11.842914     16.276528   :       1.0000
               129    -7.895276      7.895276    -11.842914     16.276528   :       1.0000
               130    -7.895276      7.895276     11.842914     16.276528   :       1.0000
               131    -7.895276     11.842914     -7.895276     16.276528   :       1.0000
               132    -7.895276     11.842914      7.895276     16.276528   :       1.0000
               133    -3.947638    -15.790552      0.000000     16.276528   :       1.0000
               134    -3.947638      0.000000    -15.790552     16.276528   :       1.0000
               135    -3.947638      0.000000     15.790552     16.276528   :       1.0000
               136    -3.947638     15.790552      0.000000     16.276528   :       1.0000
               137     0.000000    -15.790552     -3.947638     16.276528   :       1.0000
               138     0.000000    -15.790552      3.947638     16.276528   :       1.0000
               139     0.000000     -3.947638    -15.790552     16.276528   :       1.0000
               140     0.000000     -3.947638     15.790552     16.276528   :       1.0000
               141     0.000000      3.947638    -15.790552     16.276528   :       1.0000
               142     0.000000      3.947638     15.790552     16.276528   :       1.0000
               143     0.000000     15.790552     -3.947638     16.276528   :       1.0000
               144     0.000000     15.790552      3.947638     16.276528   :       1.0000
               145     3.947638    -15.790552      0.000000     16.276528   :       1.0000
               146     3.947638      0.000000    -15.790552     16.276528   :       1.0000
               147     3.947638      0.000000     15.790552     16.276528   :       1.0000
               148     3.947638     15.790552      0.000000     16.276528   :       1.0000
               149     7.895276    -11.842914     -7.895276     16.276528   :       1.0000
               150     7.895276    -11.842914      7.895276     16.276528   :       1.0000
               151     7.895276     -7.895276    -11.842914     16.276528   :       1.0000
               152     7.895276     -7.895276     11.842914     16.276528   :       1.0000
               153     7.895276      7.895276    -11.842914     16.276528   :       1.0000
               154     7.895276      7.895276     11.842914     16.276528   :       1.0000
               155     7.895276     11.842914     -7.895276     16.276528   :       1.0000
               156     7.895276     11.842914      7.895276     16.276528   :       1.0000
               157    11.842914     -7.895276     -7.895276     16.276528   :       1.0000
               158    11.842914     -7.895276      7.895276     16.276528   :       1.0000
               159    11.842914      7.895276     -7.895276     16.276528   :       1.0000
               160    11.842914      7.895276      7.895276     16.276528   :       1.0000
               161    15.790552     -3.947638      0.000000     16.276528   :       1.0000
               162    15.790552      0.000000     -3.947638     16.276528   :       1.0000
               163    15.790552      0.000000      3.947638     16.276528   :       1.0000
               164    15.790552      3.947638      0.000000     16.276528   :       1.0000
shell       8 of total       8 pairs      24
               165   -11.842914    -11.842914     -3.947638     17.207355   :       1.0000
               166   -11.842914    -11.842914      3.947638     17.207355   :       1.0000
               167   -11.842914     -3.947638    -11.842914     17.207355   :       1.0000
               168   -11.842914     -3.947638     11.842914     17.207355   :       1.0000
               169   -11.842914      3.947638    -11.842914     17.207355   :       1.0000
               170   -11.842914      3.947638     11.842914     17.207355   :       1.0000
               171   -11.842914     11.842914     -3.947638     17.207355   :       1.0000
               172   -11.842914     11.842914      3.947638     17.207355   :       1.0000
               173    -3.947638    -11.842914    -11.842914     17.207355   :       1.0000
               174    -3.947638    -11.842914     11.842914     17.207355   :       1.0000
               175    -3.947638     11.842914    -11.842914     17.207355   :       1.0000
               176    -3.947638     11.842914     11.842914     17.207355   :       1.0000
               177     3.947638    -11.842914    -11.842914     17.207355   :       1.0000
               178     3.947638    -11.842914     11.842914     17.207355   :       1.0000
               179     3.947638     11.842914    -11.842914     17.207355   :       1.0000
               180     3.947638     11.842914     11.842914     17.207355   :       1.0000
               181    11.842914    -11.842914     -3.947638     17.207355   :       1.0000
               182    11.842914    -11.842914      3.947638     17.207355   :       1.0000
               183    11.842914     -3.947638    -11.842914     17.207355   :       1.0000
               184    11.842914     -3.947638     11.842914     17.207355   :       1.0000
               185    11.842914      3.947638    -11.842914     17.207355   :       1.0000
               186    11.842914      3.947638     11.842914     17.207355   :       1.0000
               187    11.842914     11.842914     -3.947638     17.207355   :       1.0000
               188    11.842914     11.842914      3.947638     17.207355   :       1.0000
center             site_B            number of pairs
    2 [O 2py]   1 Ni          188
               no        px            py            pz           |p|               weight
max shells:       8
shell       1 of total       8 pairs       6
                 1    -3.947638      0.000000      0.000000      3.947638   :       1.0000
                 2     0.000000     -3.947638      0.000000      3.947638   :       1.0000
                 3     0.000000      0.000000     -3.947638      3.947638   :       1.0000
                 4     0.000000      0.000000      3.947638      3.947638   :       1.0000
                 5     0.000000      3.947638      0.000000      3.947638   :       1.0000
                 6     3.947638      0.000000      0.000000      3.947638   :       1.0000
shell       2 of total       8 pairs       8
                 7    -3.947638     -3.947638     -3.947638      6.837509   :       1.0000
                 8    -3.947638     -3.947638      3.947638      6.837509   :       1.0000
                 9    -3.947638      3.947638     -3.947638      6.837509   :       1.0000
                10    -3.947638      3.947638      3.947638      6.837509   :       1.0000
                11     3.947638     -3.947638     -3.947638      6.837509   :       1.0000
                12     3.947638     -3.947638      3.947638      6.837509   :       1.0000
                13     3.947638      3.947638     -3.947638      6.837509   :       1.0000
                14     3.947638      3.947638      3.947638      6.837509   :       1.0000
shell       3 of total       8 pairs      24
                15    -7.895276     -3.947638      0.000000      8.827187   :       1.0000
                16    -7.895276      0.000000     -3.947638      8.827187   :       1.0000
                17    -7.895276      0.000000      3.947638      8.827187   :       1.0000
                18    -7.895276      3.947638      0.000000      8.827187   :       1.0000
                19    -3.947638     -7.895276      0.000000      8.827187   :       1.0000
                20    -3.947638      0.000000     -7.895276      8.827187   :       1.0000
                21    -3.947638      0.000000      7.895276      8.827187   :       1.0000
                22    -3.947638      7.895276      0.000000      8.827187   :       1.0000
                23     0.000000     -7.895276     -3.947638      8.827187   :       1.0000
                24     0.000000     -7.895276      3.947638      8.827187   :       1.0000
                25     0.000000     -3.947638     -7.895276      8.827187   :       1.0000
                26     0.000000     -3.947638      7.895276      8.827187   :       1.0000
                27     0.000000      3.947638     -7.895276      8.827187   :       1.0000
                28     0.000000      3.947638      7.895276      8.827187   :       1.0000
                29     0.000000      7.895276     -3.947638      8.827187   :       1.0000
                30     0.000000      7.895276      3.947638      8.827187   :       1.0000
                31     3.947638     -7.895276      0.000000      8.827187   :       1.0000
                32     3.947638      0.000000     -7.895276      8.827187   :       1.0000
                33     3.947638      0.000000      7.895276      8.827187   :       1.0000
                34     3.947638      7.895276      0.000000      8.827187   :       1.0000
                35     7.895276     -3.947638      0.000000      8.827187   :       1.0000
                36     7.895276      0.000000     -3.947638      8.827187   :       1.0000
                37     7.895276      0.000000      3.947638      8.827187   :       1.0000
                38     7.895276      3.947638      0.000000      8.827187   :       1.0000
shell       4 of total       8 pairs      30
                39   -11.842914      0.000000      0.000000     11.842914   :       1.0000
                40    -7.895276     -7.895276     -3.947638     11.842914   :       1.0000
                41    -7.895276     -7.895276      3.947638     11.842914   :       1.0000
                42    -7.895276     -3.947638     -7.895276     11.842914   :       1.0000
                43    -7.895276     -3.947638      7.895276     11.842914   :       1.0000
                44    -7.895276      3.947638     -7.895276     11.842914   :       1.0000
                45    -7.895276      3.947638      7.895276     11.842914   :       1.0000
                46    -7.895276      7.895276     -3.947638     11.842914   :       1.0000
                47    -7.895276      7.895276      3.947638     11.842914   :       1.0000
                48    -3.947638     -7.895276     -7.895276     11.842914   :       1.0000
                49    -3.947638     -7.895276      7.895276     11.842914   :       1.0000
                50    -3.947638      7.895276     -7.895276     11.842914   :       1.0000
                51    -3.947638      7.895276      7.895276     11.842914   :       1.0000
                52     0.000000    -11.842914      0.000000     11.842914   :       1.0000
                53     0.000000      0.000000    -11.842914     11.842914   :       1.0000
                54     0.000000      0.000000     11.842914     11.842914   :       1.0000
                55     0.000000     11.842914      0.000000     11.842914   :       1.0000
                56     3.947638     -7.895276     -7.895276     11.842914   :       1.0000
                57     3.947638     -7.895276      7.895276     11.842914   :       1.0000
                58     3.947638      7.895276     -7.895276     11.842914   :       1.0000
                59     3.947638      7.895276      7.895276     11.842914   :       1.0000
                60     7.895276     -7.895276     -3.947638     11.842914   :       1.0000
                61     7.895276     -7.895276      3.947638     11.842914   :       1.0000
                62     7.895276     -3.947638     -7.895276     11.842914   :       1.0000
                63     7.895276     -3.947638      7.895276     11.842914   :       1.0000
                64     7.895276      3.947638     -7.895276     11.842914   :       1.0000
                65     7.895276      3.947638      7.895276     11.842914   :       1.0000
                66     7.895276      7.895276     -3.947638     11.842914   :       1.0000
                67     7.895276      7.895276      3.947638     11.842914   :       1.0000
                68    11.842914      0.000000      0.000000     11.842914   :       1.0000
shell       5 of total       8 pairs      24
                69   -11.842914     -3.947638     -3.947638     13.092834   :       1.0000
                70   -11.842914     -3.947638      3.947638     13.092834   :       1.0000
                71   -11.842914      3.947638     -3.947638     13.092834   :       1.0000
                72   -11.842914      3.947638      3.947638     13.092834   :       1.0000
                73    -3.947638    -11.842914     -3.947638     13.092834   :       1.0000
                74    -3.947638    -11.842914      3.947638     13.092834   :       1.0000
                75    -3.947638     -3.947638    -11.842914     13.092834   :       1.0000
                76    -3.947638     -3.947638     11.842914     13.092834   :       1.0000
                77    -3.947638      3.947638    -11.842914     13.092834   :       1.0000
                78    -3.947638      3.947638     11.842914     13.092834   :       1.0000
                79    -3.947638     11.842914     -3.947638     13.092834   :       1.0000
                80    -3.947638     11.842914      3.947638     13.092834   :       1.0000
                81     3.947638    -11.842914     -3.947638     13.092834   :       1.0000
                82     3.947638    -11.842914      3.947638     13.092834   :       1.0000
                83     3.947638     -3.947638    -11.842914     13.092834   :       1.0000
                84     3.947638     -3.947638     11.842914     13.092834   :       1.0000
                85     3.947638      3.947638    -11.842914     13.092834   :       1.0000
                86     3.947638      3.947638     11.842914     13.092834   :       1.0000
                87     3.947638     11.842914     -3.947638     13.092834   :       1.0000
                88     3.947638     11.842914      3.947638     13.092834   :       1.0000
                89    11.842914     -3.947638     -3.947638     13.092834   :       1.0000
                90    11.842914     -3.947638      3.947638     13.092834   :       1.0000
                91    11.842914      3.947638     -3.947638     13.092834   :       1.0000
                92    11.842914      3.947638      3.947638     13.092834   :       1.0000
shell       6 of total       8 pairs      24
                93   -11.842914     -7.895276      0.000000     14.233411   :       1.0000
                94   -11.842914      0.000000     -7.895276     14.233411   :       1.0000
                95   -11.842914      0.000000      7.895276     14.233411   :       1.0000
                96   -11.842914      7.895276      0.000000     14.233411   :       1.0000
                97    -7.895276    -11.842914      0.000000     14.233411   :       1.0000
                98    -7.895276      0.000000    -11.842914     14.233411   :       1.0000
                99    -7.895276      0.000000     11.842914     14.233411   :       1.0000
               100    -7.895276     11.842914      0.000000     14.233411   :       1.0000
               101     0.000000    -11.842914     -7.895276     14.233411   :       1.0000
               102     0.000000    -11.842914      7.895276     14.233411   :       1.0000
               103     0.000000     -7.895276    -11.842914     14.233411   :       1.0000
               104     0.000000     -7.895276     11.842914     14.233411   :       1.0000
               105    -0.000000      7.895276    -11.842914     14.233411   :       1.0000
               106     0.000000      7.895276     11.842914     14.233411   :       1.0000
               107    -0.000000     11.842914     -7.895276     14.233411   :       1.0000
               108     0.000000     11.842914      7.895276     14.233411   :       1.0000
               109     7.895276    -11.842914     -0.000000     14.233411   :       1.0000
               110     7.895276     -0.000000    -11.842914     14.233411   :       1.0000
               111     7.895276      0.000000     11.842914     14.233411   :       1.0000
               112     7.895276     11.842914      0.000000     14.233411   :       1.0000
               113    11.842914     -7.895276     -0.000000     14.233411   :       1.0000
               114    11.842914     -0.000000     -7.895276     14.233411   :       1.0000
               115    11.842914      0.000000      7.895276     14.233411   :       1.0000
               116    11.842914      7.895276      0.000000     14.233411   :       1.0000
shell       7 of total       8 pairs      48
               117   -15.790552     -3.947638      0.000000     16.276528   :       1.0000
               118   -15.790552      0.000000     -3.947638     16.276528   :       1.0000
               119   -15.790552      0.000000      3.947638     16.276528   :       1.0000
               120   -15.790552      3.947638      0.000000     16.276528   :       1.0000
               121   -11.842914     -7.895276     -7.895276     16.276528   :       1.0000
               122   -11.842914     -7.895276      7.895276     16.276528   :       1.0000
               123   -11.842914      7.895276     -7.895276     16.276528   :       1.0000
               124   -11.842914      7.895276      7.895276     16.276528   :       1.0000
               125    -7.895276    -11.842914     -7.895276     16.276528   :       1.0000
               126    -7.895276    -11.842914      7.895276     16.276528   :       1.0000
               127    -7.895276     -7.895276    -11.842914     16.276528   :       1.0000
               128    -7.895276     -7.895276     11.842914     16.276528   :       1.0000
               129    -7.895276      7.895276    -11.842914     16.276528   :       1.0000
               130    -7.895276      7.895276     11.842914     16.276528   :       1.0000
               131    -7.895276     11.842914     -7.895276     16.276528   :       1.0000
               132    -7.895276     11.842914      7.895276     16.276528   :       1.0000
               133    -3.947638    -15.790552      0.000000     16.276528   :       1.0000
               134    -3.947638      0.000000    -15.790552     16.276528   :       1.0000
               135    -3.947638      0.000000     15.790552     16.276528   :       1.0000
               136    -3.947638     15.790552      0.000000     16.276528   :       1.0000
               137     0.000000    -15.790552     -3.947638     16.276528   :       1.0000
               138     0.000000    -15.790552      3.947638     16.276528   :       1.0000
               139     0.000000     -3.947638    -15.790552     16.276528   :       1.0000
               140     0.000000     -3.947638     15.790552     16.276528   :       1.0000
               141    -0.000000      3.947638    -15.790552     16.276528   :       1.0000
               142     0.000000      3.947638     15.790552     16.276528   :       1.0000
               143    -0.000000     15.790552     -3.947638     16.276528   :       1.0000
               144     0.000000     15.790552      3.947638     16.276528   :       1.0000
               145     3.947638    -15.790552     -0.000000     16.276528   :       1.0000
               146     3.947638     -0.000000    -15.790552     16.276528   :       1.0000
               147     3.947638      0.000000     15.790552     16.276528   :       1.0000
               148     3.947638     15.790552      0.000000     16.276528   :       1.0000
               149     7.895276    -11.842914     -7.895276     16.276528   :       1.0000
               150     7.895276    -11.842914      7.895276     16.276528   :       1.0000
               151     7.895276     -7.895276    -11.842914     16.276528   :       1.0000
               152     7.895276     -7.895276     11.842914     16.276528   :       1.0000
               153     7.895276      7.895276    -11.842914     16.276528   :       1.0000
               154     7.895276      7.895276     11.842914     16.276528   :       1.0000
               155     7.895276     11.842914     -7.895276     16.276528   :       1.0000
               156     7.895276     11.842914      7.895276     16.276528   :       1.0000
               157    11.842914     -7.895276     -7.895276     16.276528   :       1.0000
               158    11.842914     -7.895276      7.895276     16.276528   :       1.0000
               159    11.842914      7.895276     -7.895276     16.276528   :       1.0000
               160    11.842914      7.895276      7.895276     16.276528   :       1.0000
               161    15.790552     -3.947638     -0.000000     16.276528   :       1.0000
               162    15.790552     -0.000000     -3.947638     16.276528   :       1.0000
               163    15.790552      0.000000      3.947638     16.276528   :       1.0000
               164    15.790552      3.947638      0.000000     16.276528   :       1.0000
shell       8 of total       8 pairs      24
               165   -11.842914    -11.842914     -3.947638     17.207355   :       1.0000
               166   -11.842914    -11.842914      3.947638     17.207355   :       1.0000
               167   -11.842914     -3.947638    -11.842914     17.207355   :       1.0000
               168   -11.842914     -3.947638     11.842914     17.207355   :       1.0000
               169   -11.842914      3.947638    -11.842914     17.207355   :       1.0000
               170   -11.842914      3.947638     11.842914     17.207355   :       1.0000
               171   -11.842914     11.842914     -3.947638     17.207355   :       1.0000
               172   -11.842914     11.842914      3.947638     17.207355   :       1.0000
               173    -3.947638    -11.842914    -11.842914     17.207355   :       1.0000
               174    -3.947638    -11.842914     11.842914     17.207355   :       1.0000
               175    -3.947638     11.842914    -11.842914     17.207355   :       1.0000
               176    -3.947638     11.842914     11.842914     17.207355   :       1.0000
               177     3.947638    -11.842914    -11.842914     17.207355   :       1.0000
               178     3.947638    -11.842914     11.842914     17.207355   :       1.0000
               179     3.947638     11.842914    -11.842914     17.207355   :       1.0000
               180     3.947638     11.842914     11.842914     17.207355   :       1.0000
               181    11.842914    -11.842914     -3.947638     17.207355   :       1.0000
               182    11.842914    -11.842914      3.947638     17.207355   :       1.0000
               183    11.842914     -3.947638    -11.842914     17.207355   :       1.0000
               184    11.842914     -3.947638     11.842914     17.207355   :       1.0000
               185    11.842914      3.947638    -11.842914     17.207355   :       1.0000
               186    11.842914      3.947638     11.842914     17.207355   :       1.0000
               187    11.842914     11.842914     -3.947638     17.207355   :       1.0000
               188    11.842914     11.842914      3.947638     17.207355   :       1.0000
center             site_B            number of pairs
    2 [O 2py]   2 O           201
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total      11 pairs      12
                 2    -3.947638     -3.947638      0.000000      5.582803   :       1.0000
                 3    -3.947638      0.000000     -3.947638      5.582803   :       1.0000
                 4    -3.947638      0.000000      3.947638      5.582803   :       1.0000
                 5    -3.947638      3.947638      0.000000      5.582803   :       1.0000
                 6     0.000000     -3.947638     -3.947638      5.582803   :       1.0000
                 7     0.000000     -3.947638      3.947638      5.582803   :       1.0000
                 8     0.000000      3.947638     -3.947638      5.582803   :       1.0000
                 9     0.000000      3.947638      3.947638      5.582803   :       1.0000
                10     3.947638     -3.947638      0.000000      5.582803   :       1.0000
                11     3.947638      0.000000     -3.947638      5.582803   :       1.0000
                12     3.947638      0.000000      3.947638      5.582803   :       1.0000
                13     3.947638      3.947638      0.000000      5.582803   :       1.0000
shell       3 of total      11 pairs       6
                14    -7.895276      0.000000      0.000000      7.895276   :       1.0000
                15     0.000000     -7.895276      0.000000      7.895276   :       1.0000
                16     0.000000      0.000000     -7.895276      7.895276   :       1.0000
                17     0.000000      0.000000      7.895276      7.895276   :       1.0000
                18     0.000000      7.895276      0.000000      7.895276   :       1.0000
                19     7.895276      0.000000      0.000000      7.895276   :       1.0000
shell       4 of total      11 pairs      24
                20    -7.895276     -3.947638     -3.947638      9.669698   :       1.0000
                21    -7.895276     -3.947638      3.947638      9.669698   :       1.0000
                22    -7.895276      3.947638     -3.947638      9.669698   :       1.0000
                23    -7.895276      3.947638      3.947638      9.669698   :       1.0000
                24    -3.947638     -7.895276     -3.947638      9.669698   :       1.0000
                25    -3.947638     -7.895276      3.947638      9.669698   :       1.0000
                26    -3.947638     -3.947638     -7.895276      9.669698   :       1.0000
                27    -3.947638     -3.947638      7.895276      9.669698   :       1.0000
                28    -3.947638      3.947638     -7.895276      9.669698   :       1.0000
                29    -3.947638      3.947638      7.895276      9.669698   :       1.0000
                30    -3.947638      7.895276     -3.947638      9.669698   :       1.0000
                31    -3.947638      7.895276      3.947638      9.669698   :       1.0000
                32     3.947638     -7.895276     -3.947638      9.669698   :       1.0000
                33     3.947638     -7.895276      3.947638      9.669698   :       1.0000
                34     3.947638     -3.947638     -7.895276      9.669698   :       1.0000
                35     3.947638     -3.947638      7.895276      9.669698   :       1.0000
                36     3.947638      3.947638     -7.895276      9.669698   :       1.0000
                37     3.947638      3.947638      7.895276      9.669698   :       1.0000
                38     3.947638      7.895276     -3.947638      9.669698   :       1.0000
                39     3.947638      7.895276      3.947638      9.669698   :       1.0000
                40     7.895276     -3.947638     -3.947638      9.669698   :       1.0000
                41     7.895276     -3.947638      3.947638      9.669698   :       1.0000
                42     7.895276      3.947638     -3.947638      9.669698   :       1.0000
                43     7.895276      3.947638      3.947638      9.669698   :       1.0000
shell       5 of total      11 pairs      12
                44    -7.895276     -7.895276      0.000000     11.165606   :       1.0000
                45    -7.895276      0.000000     -7.895276     11.165606   :       1.0000
                46    -7.895276      0.000000      7.895276     11.165606   :       1.0000
                47    -7.895276      7.895276      0.000000     11.165606   :       1.0000
                48     0.000000     -7.895276     -7.895276     11.165606   :       1.0000
                49     0.000000     -7.895276      7.895276     11.165606   :       1.0000
                50     0.000000      7.895276     -7.895276     11.165606   :       1.0000
                51     0.000000      7.895276      7.895276     11.165606   :       1.0000
                52     7.895276     -7.895276      0.000000     11.165606   :       1.0000
                53     7.895276      0.000000     -7.895276     11.165606   :       1.0000
                54     7.895276      0.000000      7.895276     11.165606   :       1.0000
                55     7.895276      7.895276      0.000000     11.165606   :       1.0000
shell       6 of total      11 pairs      24
                56   -11.842914     -3.947638      0.000000     12.483527   :       1.0000
                57   -11.842914      0.000000     -3.947638     12.483527   :       1.0000
                58   -11.842914      0.000000      3.947638     12.483527   :       1.0000
                59   -11.842914      3.947638      0.000000     12.483527   :       1.0000
                60    -3.947638    -11.842914      0.000000     12.483527   :       1.0000
                61    -3.947638      0.000000    -11.842914     12.483527   :       1.0000
                62    -3.947638      0.000000     11.842914     12.483527   :       1.0000
                63    -3.947638     11.842914      0.000000     12.483527   :       1.0000
                64     0.000000    -11.842914     -3.947638     12.483527   :       1.0000
                65     0.000000    -11.842914      3.947638     12.483527   :       1.0000
                66     0.000000     -3.947638    -11.842914     12.483527   :       1.0000
                67     0.000000     -3.947638     11.842914     12.483527   :       1.0000
                68     0.000000      3.947638    -11.842914     12.483527   :       1.0000
                69     0.000000      3.947638     11.842914     12.483527   :       1.0000
                70     0.000000     11.842914     -3.947638     12.483527   :       1.0000
                71     0.000000     11.842914      3.947638     12.483527   :       1.0000
                72     3.947638    -11.842914      0.000000     12.483527   :       1.0000
                73     3.947638      0.000000    -11.842914     12.483527   :       1.0000
                74     3.947638      0.000000     11.842914     12.483527   :       1.0000
                75     3.947638     11.842914      0.000000     12.483527   :       1.0000
                76    11.842914     -3.947638      0.000000     12.483527   :       1.0000
                77    11.842914      0.000000     -3.947638     12.483527   :       1.0000
                78    11.842914      0.000000      3.947638     12.483527   :       1.0000
                79    11.842914      3.947638      0.000000     12.483527   :       1.0000
shell       7 of total      11 pairs       8
                80    -7.895276     -7.895276     -7.895276     13.675019   :       1.0000
                81    -7.895276     -7.895276      7.895276     13.675019   :       1.0000
                82    -7.895276      7.895276     -7.895276     13.675019   :       1.0000
                83    -7.895276      7.895276      7.895276     13.675019   :       1.0000
                84     7.895276     -7.895276     -7.895276     13.675019   :       1.0000
                85     7.895276     -7.895276      7.895276     13.675019   :       1.0000
                86     7.895276      7.895276     -7.895276     13.675019   :       1.0000
                87     7.895276      7.895276      7.895276     13.675019   :       1.0000
shell       8 of total      11 pairs      48
                88   -11.842914     -7.895276     -3.947638     14.770708   :       1.0000
                89   -11.842914     -7.895276      3.947638     14.770708   :       1.0000
                90   -11.842914     -3.947638     -7.895276     14.770708   :       1.0000
                91   -11.842914     -3.947638      7.895276     14.770708   :       1.0000
                92   -11.842914      3.947638     -7.895276     14.770708   :       1.0000
                93   -11.842914      3.947638      7.895276     14.770708   :       1.0000
                94   -11.842914      7.895276     -3.947638     14.770708   :       1.0000
                95   -11.842914      7.895276      3.947638     14.770708   :       1.0000
                96    -7.895276    -11.842914     -3.947638     14.770708   :       1.0000
                97    -7.895276    -11.842914      3.947638     14.770708   :       1.0000
                98    -7.895276     -3.947638    -11.842914     14.770708   :       1.0000
                99    -7.895276     -3.947638     11.842914     14.770708   :       1.0000
               100    -7.895276      3.947638    -11.842914     14.770708   :       1.0000
               101    -7.895276      3.947638     11.842914     14.770708   :       1.0000
               102    -7.895276     11.842914     -3.947638     14.770708   :       1.0000
               103    -7.895276     11.842914      3.947638     14.770708   :       1.0000
               104    -3.947638    -11.842914     -7.895276     14.770708   :       1.0000
               105    -3.947638    -11.842914      7.895276     14.770708   :       1.0000
               106    -3.947638     -7.895276    -11.842914     14.770708   :       1.0000
               107    -3.947638     -7.895276     11.842914     14.770708   :       1.0000
               108    -3.947638      7.895276    -11.842914     14.770708   :       1.0000
               109    -3.947638      7.895276     11.842914     14.770708   :       1.0000
               110    -3.947638     11.842914     -7.895276     14.770708   :       1.0000
               111    -3.947638     11.842914      7.895276     14.770708   :       1.0000
               112     3.947638    -11.842914     -7.895276     14.770708   :       1.0000
               113     3.947638    -11.842914      7.895276     14.770708   :       1.0000
               114     3.947638     -7.895276    -11.842914     14.770708   :       1.0000
               115     3.947638     -7.895276     11.842914     14.770708   :       1.0000
               116     3.947638      7.895276    -11.842914     14.770708   :       1.0000
               117     3.947638      7.895276     11.842914     14.770708   :       1.0000
               118     3.947638     11.842914     -7.895276     14.770708   :       1.0000
               119     3.947638     11.842914      7.895276     14.770708   :       1.0000
               120     7.895276    -11.842914     -3.947638     14.770708   :       1.0000
               121     7.895276    -11.842914      3.947638     14.770708   :       1.0000
               122     7.895276     -3.947638    -11.842914     14.770708   :       1.0000
               123     7.895276     -3.947638     11.842914     14.770708   :       1.0000
               124     7.895276      3.947638    -11.842914     14.770708   :       1.0000
               125     7.895276      3.947638     11.842914     14.770708   :       1.0000
               126     7.895276     11.842914     -3.947638     14.770708   :       1.0000
               127     7.895276     11.842914      3.947638     14.770708   :       1.0000
               128    11.842914     -7.895276     -3.947638     14.770708   :       1.0000
               129    11.842914     -7.895276      3.947638     14.770708   :       1.0000
               130    11.842914     -3.947638     -7.895276     14.770708   :       1.0000
               131    11.842914     -3.947638      7.895276     14.770708   :       1.0000
               132    11.842914      3.947638     -7.895276     14.770708   :       1.0000
               133    11.842914      3.947638      7.895276     14.770708   :       1.0000
               134    11.842914      7.895276     -3.947638     14.770708   :       1.0000
               135    11.842914      7.895276      3.947638     14.770708   :       1.0000
shell       9 of total      11 pairs       6
               136   -15.790552      0.000000      0.000000     15.790552   :       1.0000
               137     0.000000    -15.790552      0.000000     15.790552   :       1.0000
               138     0.000000      0.000000    -15.790552     15.790552   :       1.0000
               139     0.000000      0.000000     15.790552     15.790552   :       1.0000
               140     0.000000     15.790552      0.000000     15.790552   :       1.0000
               141    15.790552      0.000000      0.000000     15.790552   :       1.0000
shell      10 of total      11 pairs      36
               142   -15.790552     -3.947638     -3.947638     16.748409   :       1.0000
               143   -15.790552     -3.947638      3.947638     16.748409   :       1.0000
               144   -15.790552      3.947638     -3.947638     16.748409   :       1.0000
               145   -15.790552      3.947638      3.947638     16.748409   :       1.0000
               146   -11.842914    -11.842914      0.000000     16.748409   :       1.0000
               147   -11.842914      0.000000    -11.842914     16.748409   :       1.0000
               148   -11.842914      0.000000     11.842914     16.748409   :       1.0000
               149   -11.842914     11.842914      0.000000     16.748409   :       1.0000
               150    -3.947638    -15.790552     -3.947638     16.748409   :       1.0000
               151    -3.947638    -15.790552      3.947638     16.748409   :       1.0000
               152    -3.947638     -3.947638    -15.790552     16.748409   :       1.0000
               153    -3.947638     -3.947638     15.790552     16.748409   :       1.0000
               154    -3.947638      3.947638    -15.790552     16.748409   :       1.0000
               155    -3.947638      3.947638     15.790552     16.748409   :       1.0000
               156    -3.947638     15.790552     -3.947638     16.748409   :       1.0000
               157    -3.947638     15.790552      3.947638     16.748409   :       1.0000
               158     0.000000    -11.842914    -11.842914     16.748409   :       1.0000
               159     0.000000    -11.842914     11.842914     16.748409   :       1.0000
               160     0.000000     11.842914    -11.842914     16.748409   :       1.0000
               161     0.000000     11.842914     11.842914     16.748409   :       1.0000
               162     3.947638    -15.790552     -3.947638     16.748409   :       1.0000
               163     3.947638    -15.790552      3.947638     16.748409   :       1.0000
               164     3.947638     -3.947638    -15.790552     16.748409   :       1.0000
               165     3.947638     -3.947638     15.790552     16.748409   :       1.0000
               166     3.947638      3.947638    -15.790552     16.748409   :       1.0000
               167     3.947638      3.947638     15.790552     16.748409   :       1.0000
               168     3.947638     15.790552     -3.947638     16.748409   :       1.0000
               169     3.947638     15.790552      3.947638     16.748409   :       1.0000
               170    11.842914    -11.842914      0.000000     16.748409   :       1.0000
               171    11.842914      0.000000    -11.842914     16.748409   :       1.0000
               172    11.842914      0.000000     11.842914     16.748409   :       1.0000
               173    11.842914     11.842914      0.000000     16.748409   :       1.0000
               174    15.790552     -3.947638     -3.947638     16.748409   :       1.0000
               175    15.790552     -3.947638      3.947638     16.748409   :       1.0000
               176    15.790552      3.947638     -3.947638     16.748409   :       1.0000
               177    15.790552      3.947638      3.947638     16.748409   :       1.0000
shell      11 of total      11 pairs      24
               178   -15.790552     -7.895276      0.000000     17.654373   :       1.0000
               179   -15.790552      0.000000     -7.895276     17.654373   :       1.0000
               180   -15.790552      0.000000      7.895276     17.654373   :       1.0000
               181   -15.790552      7.895276      0.000000     17.654373   :       1.0000
               182    -7.895276    -15.790552      0.000000     17.654373   :       1.0000
               183    -7.895276      0.000000    -15.790552     17.654373   :       1.0000
               184    -7.895276      0.000000     15.790552     17.654373   :       1.0000
               185    -7.895276     15.790552      0.000000     17.654373   :       1.0000
               186     0.000000    -15.790552     -7.895276     17.654373   :       1.0000
               187     0.000000    -15.790552      7.895276     17.654373   :       1.0000
               188     0.000000     -7.895276    -15.790552     17.654373   :       1.0000
               189     0.000000     -7.895276     15.790552     17.654373   :       1.0000
               190     0.000000      7.895276    -15.790552     17.654373   :       1.0000
               191     0.000000      7.895276     15.790552     17.654373   :       1.0000
               192     0.000000     15.790552     -7.895276     17.654373   :       1.0000
               193     0.000000     15.790552      7.895276     17.654373   :       1.0000
               194     7.895276    -15.790552      0.000000     17.654373   :       1.0000
               195     7.895276      0.000000    -15.790552     17.654373   :       1.0000
               196     7.895276      0.000000     15.790552     17.654373   :       1.0000
               197     7.895276     15.790552      0.000000     17.654373   :       1.0000
               198    15.790552     -7.895276      0.000000     17.654373   :       1.0000
               199    15.790552      0.000000     -7.895276     17.654373   :       1.0000
               200    15.790552      0.000000      7.895276     17.654373   :       1.0000
               201    15.790552      7.895276      0.000000     17.654373   :       1.0000
