
 Pairs from center to center

center             center            number of pairs
  1 [Cu 3d-2]   1 [Cu 3d-2]        45
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :         7980 [         0         19         19 ] :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :         7619 [        19          0         19 ] :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :          401 [         1          0          1 ] :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :         7599 [        19         19         18 ] :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :          381 [         1         19          0 ] :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :           39 [        19          1          0 ] :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :          821 [         1          1          2 ] :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :         7999 [        19         19         19 ] :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :         7600 [         0          0         19 ] :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :          380 [         0         19          0 ] :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :            1 [         1          0          0 ] :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :           19 [        19          0          0 ] :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :           20 [         0          1          0 ] :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :          400 [         0          0          1 ] :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :          421 [         1          1          1 ] :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :         7560 [         0         18         18 ] :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :         7218 [        18          0         18 ] :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :          802 [         2          0          2 ] :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :          840 [         0          2          2 ] :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :         7179 [        19         18         17 ] :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :         7961 [         1         18         19 ] :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :         7198 [        18         19         17 ] :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :          782 [         2         19          1 ] :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :         7638 [        18          1         19 ] :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :         1222 [         2          1          3 ] :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :          459 [        19          2          1 ] :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :         1241 [         1          2          3 ] :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :         7579 [        19         18         18 ] :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :         7580 [         0         19         18 ] :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :         7960 [         0         18         19 ] :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :         7981 [         1         19         19 ] :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :         7598 [        18         19         18 ] :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :         7219 [        19          0         18 ] :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :          781 [         1         19          1 ] :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :          402 [         2          0          1 ] :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :         7618 [        18          0         19 ] :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :         7639 [        19          1         19 ] :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :          801 [         1          0          2 ] :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :          822 [         2          1          2 ] :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :          439 [        19          1          1 ] :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :          440 [         0          2          1 ] :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :          820 [         0          1          2 ] :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :          841 [         1          2          2 ] :       1.0000
center             center            number of pairs
  1 [Cu 3d-2]   2 [O 2p-1]        46
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      10
shell       1 of total      10 pairs       2
                 1     0.000000     -3.573189      0.000000      3.573189   :            0 [         0          0          0 ] :       1.0000
                 2     0.000000      3.573189      0.000000      3.573189   :          401 [         1          0          1 ] :       1.0000
shell       2 of total      10 pairs       4
                 3    -7.146377     -3.573189      0.000000      7.989893   :         7980 [         0         19         19 ] :       1.0000
                 4    -7.146377      3.573189      0.000000      7.989893   :          381 [         1         19          0 ] :       1.0000
                 5     7.146377     -3.573189      0.000000      7.989893   :          420 [         0          1          1 ] :       1.0000
                 6     7.146377      3.573189      0.000000      7.989893   :          821 [         1          1          2 ] :       1.0000
shell       3 of total      10 pairs       2
                 7     0.000000    -10.719566      0.000000     10.719566   :         7619 [        19          0         19 ] :       1.0000
                 8     0.000000     10.719566      0.000000     10.719566   :          802 [         2          0          2 ] :       1.0000
shell       4 of total      10 pairs       4
                 9    -7.146377    -10.719566      0.000000     12.883315   :         7599 [        19         19         18 ] :       1.0000
                10    -7.146377     10.719566      0.000000     12.883315   :          782 [         2         19          1 ] :       1.0000
                11     7.146377    -10.719566      0.000000     12.883315   :           39 [        19          1          0 ] :       1.0000
                12     7.146377     10.719566      0.000000     12.883315   :         1222 [         2          1          3 ] :       1.0000
shell       5 of total      10 pairs       4
                13    -3.573189      0.000000    -12.518207     13.018187   :          380 [         0         19          0 ] :       1.0000
                14    -3.573189      0.000000     12.518207     13.018187   :            1 [         1          0          0 ] :       1.0000
                15     3.573189      0.000000    -12.518207     13.018187   :          400 [         0          0          1 ] :       1.0000
                16     3.573189      0.000000     12.518207     13.018187   :          421 [         1          1          1 ] :       1.0000
shell       6 of total      10 pairs       4
                17   -14.292755     -3.573189      0.000000     14.732634   :         7560 [         0         18         18 ] :       1.0000
                18   -14.292755      3.573189      0.000000     14.732634   :         7961 [         1         18         19 ] :       1.0000
                19    14.292755     -3.573189      0.000000     14.732634   :          840 [         0          2          2 ] :       1.0000
                20    14.292755      3.573189      0.000000     14.732634   :         1241 [         1          2          3 ] :       1.0000
shell       7 of total      10 pairs       8
                21    -3.573189     -7.146377    -12.518207     14.850720   :         7999 [        19         19         19 ] :       1.0000
                22    -3.573189     -7.146377     12.518207     14.850720   :         7600 [         0          0         19 ] :       1.0000
                23    -3.573189      7.146377    -12.518207     14.850720   :          781 [         1         19          1 ] :       1.0000
                24    -3.573189      7.146377     12.518207     14.850720   :          402 [         2          0          1 ] :       1.0000
                25     3.573189     -7.146377    -12.518207     14.850720   :           19 [        19          0          0 ] :       1.0000
                26     3.573189     -7.146377     12.518207     14.850720   :           20 [         0          1          0 ] :       1.0000
                27     3.573189      7.146377    -12.518207     14.850720   :          801 [         1          0          2 ] :       1.0000
                28     3.573189      7.146377     12.518207     14.850720   :          822 [         2          1          2 ] :       1.0000
shell       8 of total      10 pairs       4
                29   -10.719566      0.000000    -12.518207     16.480734   :         7960 [         0         18         19 ] :       1.0000
                30   -10.719566      0.000000     12.518207     16.480734   :         7981 [         1         19         19 ] :       1.0000
                31    10.719566      0.000000    -12.518207     16.480734   :          820 [         0          1          2 ] :       1.0000
                32    10.719566      0.000000     12.518207     16.480734   :          841 [         1          2          2 ] :       1.0000
shell       9 of total      10 pairs       6
                33   -14.292755    -10.719566      0.000000     17.865943   :         7179 [        19         18         17 ] :       1.0000
                34   -14.292755     10.719566      0.000000     17.865943   :          362 [         2         18          0 ] :       1.0000
                35     0.000000    -17.865943      0.000000     17.865943   :         7218 [        18          0         18 ] :       1.0000
                36     0.000000     17.865943      0.000000     17.865943   :         1203 [         3          0          3 ] :       1.0000
                37    14.292755    -10.719566      0.000000     17.865943   :          459 [        19          2          1 ] :       1.0000
                38    14.292755     10.719566      0.000000     17.865943   :         1642 [         2          2          4 ] :       1.0000
shell      10 of total      10 pairs       8
                39   -10.719566     -7.146377    -12.518207     17.963444   :         7579 [        19         18         18 ] :       1.0000
                40   -10.719566     -7.146377     12.518207     17.963444   :         7580 [         0         19         18 ] :       1.0000
                41   -10.719566      7.146377    -12.518207     17.963444   :          361 [         1         18          0 ] :       1.0000
                42   -10.719566      7.146377     12.518207     17.963444   :          382 [         2         19          0 ] :       1.0000
                43    10.719566     -7.146377    -12.518207     17.963444   :          439 [        19          1          1 ] :       1.0000
                44    10.719566     -7.146377     12.518207     17.963444   :          440 [         0          2          1 ] :       1.0000
                45    10.719566      7.146377    -12.518207     17.963444   :         1221 [         1          1          3 ] :       1.0000
                46    10.719566      7.146377     12.518207     17.963444   :         1242 [         2          2          3 ] :       1.0000
center             center            number of pairs
  1 [Cu 3d-2]   3 [O 2p-1]        46
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      10
shell       1 of total      10 pairs       2
                 1    -3.573189      0.000000      0.000000      3.573189   :         7980 [         0         19         19 ] :       1.0000
                 2     3.573189      0.000000      0.000000      3.573189   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      10 pairs       4
                 3    -3.573189     -7.146377      0.000000      7.989893   :         7599 [        19         19         18 ] :       1.0000
                 4    -3.573189      7.146377      0.000000      7.989893   :          381 [         1         19          0 ] :       1.0000
                 5     3.573189     -7.146377      0.000000      7.989893   :         7619 [        19          0         19 ] :       1.0000
                 6     3.573189      7.146377      0.000000      7.989893   :          401 [         1          0          1 ] :       1.0000
shell       3 of total      10 pairs       2
                 7   -10.719566      0.000000      0.000000     10.719566   :         7560 [         0         18         18 ] :       1.0000
                 8    10.719566      0.000000      0.000000     10.719566   :          420 [         0          1          1 ] :       1.0000
shell       4 of total      10 pairs       4
                 9   -10.719566     -7.146377      0.000000     12.883315   :         7179 [        19         18         17 ] :       1.0000
                10   -10.719566      7.146377      0.000000     12.883315   :         7961 [         1         18         19 ] :       1.0000
                11    10.719566     -7.146377      0.000000     12.883315   :           39 [        19          1          0 ] :       1.0000
                12    10.719566      7.146377      0.000000     12.883315   :          821 [         1          1          2 ] :       1.0000
shell       5 of total      10 pairs       4
                13     0.000000     -3.573189    -12.518207     13.018187   :         7999 [        19         19         19 ] :       1.0000
                14     0.000000     -3.573189     12.518207     13.018187   :         7600 [         0          0         19 ] :       1.0000
                15     0.000000      3.573189    -12.518207     13.018187   :          380 [         0         19          0 ] :       1.0000
                16     0.000000      3.573189     12.518207     13.018187   :            1 [         1          0          0 ] :       1.0000
shell       6 of total      10 pairs       4
                17    -3.573189    -14.292755      0.000000     14.732634   :         7198 [        18         19         17 ] :       1.0000
                18    -3.573189     14.292755      0.000000     14.732634   :          782 [         2         19          1 ] :       1.0000
                19     3.573189    -14.292755      0.000000     14.732634   :         7218 [        18          0         18 ] :       1.0000
                20     3.573189     14.292755      0.000000     14.732634   :          802 [         2          0          2 ] :       1.0000
shell       7 of total      10 pairs       8
                21    -7.146377     -3.573189    -12.518207     14.850720   :         7579 [        19         18         18 ] :       1.0000
                22    -7.146377     -3.573189     12.518207     14.850720   :         7580 [         0         19         18 ] :       1.0000
                23    -7.146377      3.573189    -12.518207     14.850720   :         7960 [         0         18         19 ] :       1.0000
                24    -7.146377      3.573189     12.518207     14.850720   :         7981 [         1         19         19 ] :       1.0000
                25     7.146377     -3.573189    -12.518207     14.850720   :           19 [        19          0          0 ] :       1.0000
                26     7.146377     -3.573189     12.518207     14.850720   :           20 [         0          1          0 ] :       1.0000
                27     7.146377      3.573189    -12.518207     14.850720   :          400 [         0          0          1 ] :       1.0000
                28     7.146377      3.573189     12.518207     14.850720   :          421 [         1          1          1 ] :       1.0000
shell       8 of total      10 pairs       4
                29    -0.000000    -10.719566    -12.518207     16.480734   :         7598 [        18         19         18 ] :       1.0000
                30     0.000000    -10.719566     12.518207     16.480734   :         7219 [        19          0         18 ] :       1.0000
                31     0.000000     10.719566    -12.518207     16.480734   :          781 [         1         19          1 ] :       1.0000
                32     0.000000     10.719566     12.518207     16.480734   :          402 [         2          0          1 ] :       1.0000
shell       9 of total      10 pairs       6
                33   -17.865943      0.000000      0.000000     17.865943   :         7140 [         0         17         17 ] :       1.0000
                34   -10.719566    -14.292755      0.000000     17.865943   :         6778 [        18         18         16 ] :       1.0000
                35   -10.719566     14.292755      0.000000     17.865943   :          362 [         2         18          0 ] :       1.0000
                36    10.719566    -14.292755      0.000000     17.865943   :         7638 [        18          1         19 ] :       1.0000
                37    10.719566     14.292755      0.000000     17.865943   :         1222 [         2          1          3 ] :       1.0000
                38    17.865943      0.000000      0.000000     17.865943   :          840 [         0          2          2 ] :       1.0000
shell      10 of total      10 pairs       8
                39    -7.146377    -10.719566    -12.518207     17.963444   :         7178 [        18         18         17 ] :       1.0000
                40    -7.146377    -10.719566     12.518207     17.963444   :         7199 [        19         19         17 ] :       1.0000
                41    -7.146377     10.719566    -12.518207     17.963444   :          361 [         1         18          0 ] :       1.0000
                42    -7.146377     10.719566     12.518207     17.963444   :          382 [         2         19          0 ] :       1.0000
                43     7.146377    -10.719566    -12.518207     17.963444   :         7618 [        18          0         19 ] :       1.0000
                44     7.146377    -10.719566     12.518207     17.963444   :         7639 [        19          1         19 ] :       1.0000
                45     7.146377     10.719566    -12.518207     17.963444   :          801 [         1          0          2 ] :       1.0000
                46     7.146377     10.719566     12.518207     17.963444   :          822 [         2          1          2 ] :       1.0000
center             center            number of pairs
  1 [Cu 3d-2]   4 [O 2p-1]        41
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000      4.566642      4.566642   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000      4.566642      8.480857   :         7980 [         0         19         19 ] :       1.0000
                 3     0.000000     -7.146377      4.566642      8.480857   :         7619 [        19          0         19 ] :       1.0000
                 4     0.000000      7.146377      4.566642      8.480857   :          401 [         1          0          1 ] :       1.0000
                 5     7.146377      0.000000      4.566642      8.480857   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189     -7.951565      9.421398   :         7999 [        19         19         19 ] :       1.0000
                 7    -3.573189      3.573189     -7.951565      9.421398   :          380 [         0         19          0 ] :       1.0000
                 8     3.573189     -3.573189     -7.951565      9.421398   :           19 [        19          0          0 ] :       1.0000
                 9     3.573189      3.573189     -7.951565      9.421398   :          400 [         0          0          1 ] :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377      4.566642     11.090340   :         7599 [        19         19         18 ] :       1.0000
                11    -7.146377      7.146377      4.566642     11.090340   :          381 [         1         19          0 ] :       1.0000
                12     7.146377     -7.146377      4.566642     11.090340   :           39 [        19          1          0 ] :       1.0000
                13     7.146377      7.146377      4.566642     11.090340   :          821 [         1          1          2 ] :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189     -7.951565     13.816807   :         7579 [        19         18         18 ] :       1.0000
                15   -10.719566      3.573189     -7.951565     13.816807   :         7960 [         0         18         19 ] :       1.0000
                16    -3.573189    -10.719566     -7.951565     13.816807   :         7598 [        18         19         18 ] :       1.0000
                17    -3.573189     10.719566     -7.951565     13.816807   :          781 [         1         19          1 ] :       1.0000
                18     3.573189    -10.719566     -7.951565     13.816807   :         7618 [        18          0         19 ] :       1.0000
                19     3.573189     10.719566     -7.951565     13.816807   :          801 [         1          0          2 ] :       1.0000
                20    10.719566     -3.573189     -7.951565     13.816807   :          439 [        19          1          1 ] :       1.0000
                21    10.719566      3.573189     -7.951565     13.816807   :          820 [         0          1          2 ] :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000      4.566642     15.004568   :         7560 [         0         18         18 ] :       1.0000
                23     0.000000    -14.292755      4.566642     15.004568   :         7218 [        18          0         18 ] :       1.0000
                24     0.000000     14.292755      4.566642     15.004568   :          802 [         2          0          2 ] :       1.0000
                25    14.292755      0.000000      4.566642     15.004568   :          840 [         0          2          2 ] :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377      4.566642     16.619499   :         7179 [        19         18         17 ] :       1.0000
                27   -14.292755      7.146377      4.566642     16.619499   :         7961 [         1         18         19 ] :       1.0000
                28    -7.146377    -14.292755      4.566642     16.619499   :         7198 [        18         19         17 ] :       1.0000
                29    -7.146377     14.292755      4.566642     16.619499   :          782 [         2         19          1 ] :       1.0000
                30     7.146377    -14.292755      4.566642     16.619499   :         7638 [        18          1         19 ] :       1.0000
                31     7.146377     14.292755      4.566642     16.619499   :         1222 [         2          1          3 ] :       1.0000
                32    14.292755     -7.146377      4.566642     16.619499   :          459 [        19          2          1 ] :       1.0000
                33    14.292755      7.146377      4.566642     16.619499   :         1241 [         1          2          3 ] :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566     -7.951565     17.118574   :         7178 [        18         18         17 ] :       1.0000
                35   -10.719566     10.719566     -7.951565     17.118574   :          361 [         1         18          0 ] :       1.0000
                36    10.719566    -10.719566     -7.951565     17.118574   :           38 [        18          1          0 ] :       1.0000
                37    10.719566     10.719566     -7.951565     17.118574   :         1221 [         1          1          3 ] :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189     17.084849     17.816493   :         7600 [         0          0         19 ] :       1.0000
                39    -3.573189      3.573189     17.084849     17.816493   :            1 [         1          0          0 ] :       1.0000
                40     3.573189     -3.573189     17.084849     17.816493   :           20 [         0          1          0 ] :       1.0000
                41     3.573189      3.573189     17.084849     17.816493   :          421 [         1          1          1 ] :       1.0000
center             center            number of pairs
  1 [Cu 3d-2]   5 [O 2p-1]        41
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000     -4.566642      4.566642   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000     -4.566642      8.480857   :         7980 [         0         19         19 ] :       1.0000
                 3     0.000000     -7.146377     -4.566642      8.480857   :         7619 [        19          0         19 ] :       1.0000
                 4     0.000000      7.146377     -4.566642      8.480857   :          401 [         1          0          1 ] :       1.0000
                 5     7.146377      0.000000     -4.566642      8.480857   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189      7.951565      9.421398   :         7600 [         0          0         19 ] :       1.0000
                 7    -3.573189      3.573189      7.951565      9.421398   :            1 [         1          0          0 ] :       1.0000
                 8     3.573189     -3.573189      7.951565      9.421398   :           20 [         0          1          0 ] :       1.0000
                 9     3.573189      3.573189      7.951565      9.421398   :          421 [         1          1          1 ] :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377     -4.566642     11.090340   :         7599 [        19         19         18 ] :       1.0000
                11    -7.146377      7.146377     -4.566642     11.090340   :          381 [         1         19          0 ] :       1.0000
                12     7.146377     -7.146377     -4.566642     11.090340   :           39 [        19          1          0 ] :       1.0000
                13     7.146377      7.146377     -4.566642     11.090340   :          821 [         1          1          2 ] :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189      7.951565     13.816807   :         7580 [         0         19         18 ] :       1.0000
                15   -10.719566      3.573189      7.951565     13.816807   :         7981 [         1         19         19 ] :       1.0000
                16    -3.573189    -10.719566      7.951565     13.816807   :         7219 [        19          0         18 ] :       1.0000
                17    -3.573189     10.719566      7.951565     13.816807   :          402 [         2          0          1 ] :       1.0000
                18     3.573189    -10.719566      7.951565     13.816807   :         7639 [        19          1         19 ] :       1.0000
                19     3.573189     10.719566      7.951565     13.816807   :          822 [         2          1          2 ] :       1.0000
                20    10.719566     -3.573189      7.951565     13.816807   :          440 [         0          2          1 ] :       1.0000
                21    10.719566      3.573189      7.951565     13.816807   :          841 [         1          2          2 ] :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000     -4.566642     15.004568   :         7560 [         0         18         18 ] :       1.0000
                23     0.000000    -14.292755     -4.566642     15.004568   :         7218 [        18          0         18 ] :       1.0000
                24     0.000000     14.292755     -4.566642     15.004568   :          802 [         2          0          2 ] :       1.0000
                25    14.292755      0.000000     -4.566642     15.004568   :          840 [         0          2          2 ] :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377     -4.566642     16.619499   :         7179 [        19         18         17 ] :       1.0000
                27   -14.292755      7.146377     -4.566642     16.619499   :         7961 [         1         18         19 ] :       1.0000
                28    -7.146377    -14.292755     -4.566642     16.619499   :         7198 [        18         19         17 ] :       1.0000
                29    -7.146377     14.292755     -4.566642     16.619499   :          782 [         2         19          1 ] :       1.0000
                30     7.146377    -14.292755     -4.566642     16.619499   :         7638 [        18          1         19 ] :       1.0000
                31     7.146377     14.292755     -4.566642     16.619499   :         1222 [         2          1          3 ] :       1.0000
                32    14.292755     -7.146377     -4.566642     16.619499   :          459 [        19          2          1 ] :       1.0000
                33    14.292755      7.146377     -4.566642     16.619499   :         1241 [         1          2          3 ] :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566      7.951565     17.118574   :         7199 [        19         19         17 ] :       1.0000
                35   -10.719566     10.719566      7.951565     17.118574   :          382 [         2         19          0 ] :       1.0000
                36    10.719566    -10.719566      7.951565     17.118574   :           59 [        19          2          0 ] :       1.0000
                37    10.719566     10.719566      7.951565     17.118574   :         1242 [         2          2          3 ] :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189    -17.084849     17.816493   :         7999 [        19         19         19 ] :       1.0000
                39    -3.573189      3.573189    -17.084849     17.816493   :          380 [         0         19          0 ] :       1.0000
                40     3.573189     -3.573189    -17.084849     17.816493   :           19 [        19          0          0 ] :       1.0000
                41     3.573189      3.573189    -17.084849     17.816493   :          400 [         0          0          1 ] :       1.0000
center             center            number of pairs
  2 [O 2p-1]   1 [Cu 3d-2]        46
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      10
shell       1 of total      10 pairs       2
                 1     0.000000     -3.573189      0.000000      3.573189   :         7619 [        19          0         19 ] :       1.0000
                 2     0.000000      3.573189      0.000000      3.573189   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      10 pairs       4
                 3    -7.146377     -3.573189      0.000000      7.989893   :         7599 [        19         19         18 ] :       1.0000
                 4    -7.146377      3.573189      0.000000      7.989893   :         7980 [         0         19         19 ] :       1.0000
                 5     7.146377     -3.573189      0.000000      7.989893   :           39 [        19          1          0 ] :       1.0000
                 6     7.146377      3.573189      0.000000      7.989893   :          420 [         0          1          1 ] :       1.0000
shell       3 of total      10 pairs       2
                 7     0.000000    -10.719566      0.000000     10.719566   :         7218 [        18          0         18 ] :       1.0000
                 8     0.000000     10.719566      0.000000     10.719566   :          401 [         1          0          1 ] :       1.0000
shell       4 of total      10 pairs       4
                 9    -7.146377    -10.719566      0.000000     12.883315   :         7198 [        18         19         17 ] :       1.0000
                10    -7.146377     10.719566      0.000000     12.883315   :          381 [         1         19          0 ] :       1.0000
                11     7.146377    -10.719566      0.000000     12.883315   :         7638 [        18          1         19 ] :       1.0000
                12     7.146377     10.719566      0.000000     12.883315   :          821 [         1          1          2 ] :       1.0000
shell       5 of total      10 pairs       4
                13    -3.573189      0.000000    -12.518207     13.018187   :         7999 [        19         19         19 ] :       1.0000
                14    -3.573189      0.000000     12.518207     13.018187   :         7600 [         0          0         19 ] :       1.0000
                15     3.573189      0.000000    -12.518207     13.018187   :           19 [        19          0          0 ] :       1.0000
                16     3.573189      0.000000     12.518207     13.018187   :           20 [         0          1          0 ] :       1.0000
shell       6 of total      10 pairs       4
                17   -14.292755     -3.573189      0.000000     14.732634   :         7179 [        19         18         17 ] :       1.0000
                18   -14.292755      3.573189      0.000000     14.732634   :         7560 [         0         18         18 ] :       1.0000
                19    14.292755     -3.573189      0.000000     14.732634   :          459 [        19          2          1 ] :       1.0000
                20    14.292755      3.573189      0.000000     14.732634   :          840 [         0          2          2 ] :       1.0000
shell       7 of total      10 pairs       8
                21    -3.573189     -7.146377    -12.518207     14.850720   :         7598 [        18         19         18 ] :       1.0000
                22    -3.573189     -7.146377     12.518207     14.850720   :         7219 [        19          0         18 ] :       1.0000
                23    -3.573189      7.146377    -12.518207     14.850720   :          380 [         0         19          0 ] :       1.0000
                24    -3.573189      7.146377     12.518207     14.850720   :            1 [         1          0          0 ] :       1.0000
                25     3.573189     -7.146377    -12.518207     14.850720   :         7618 [        18          0         19 ] :       1.0000
                26     3.573189     -7.146377     12.518207     14.850720   :         7639 [        19          1         19 ] :       1.0000
                27     3.573189      7.146377    -12.518207     14.850720   :          400 [         0          0          1 ] :       1.0000
                28     3.573189      7.146377     12.518207     14.850720   :          421 [         1          1          1 ] :       1.0000
shell       8 of total      10 pairs       4
                29   -10.719566      0.000000    -12.518207     16.480734   :         7579 [        19         18         18 ] :       1.0000
                30   -10.719566      0.000000     12.518207     16.480734   :         7580 [         0         19         18 ] :       1.0000
                31    10.719566      0.000000    -12.518207     16.480734   :          439 [        19          1          1 ] :       1.0000
                32    10.719566      0.000000     12.518207     16.480734   :          440 [         0          2          1 ] :       1.0000
shell       9 of total      10 pairs       6
                33   -14.292755    -10.719566      0.000000     17.865943   :         6778 [        18         18         16 ] :       1.0000
                34   -14.292755     10.719566      0.000000     17.865943   :         7961 [         1         18         19 ] :       1.0000
                35     0.000000    -17.865943      0.000000     17.865943   :         6817 [        17          0         17 ] :       1.0000
                36     0.000000     17.865943      0.000000     17.865943   :          802 [         2          0          2 ] :       1.0000
                37    14.292755    -10.719566      0.000000     17.865943   :           58 [        18          2          0 ] :       1.0000
                38    14.292755     10.719566      0.000000     17.865943   :         1241 [         1          2          3 ] :       1.0000
shell      10 of total      10 pairs       8
                39   -10.719566     -7.146377    -12.518207     17.963444   :         7178 [        18         18         17 ] :       1.0000
                40   -10.719566     -7.146377     12.518207     17.963444   :         7199 [        19         19         17 ] :       1.0000
                41   -10.719566      7.146377    -12.518207     17.963444   :         7960 [         0         18         19 ] :       1.0000
                42   -10.719566      7.146377     12.518207     17.963444   :         7981 [         1         19         19 ] :       1.0000
                43    10.719566     -7.146377    -12.518207     17.963444   :           38 [        18          1          0 ] :       1.0000
                44    10.719566     -7.146377     12.518207     17.963444   :           59 [        19          2          0 ] :       1.0000
                45    10.719566      7.146377    -12.518207     17.963444   :          820 [         0          1          2 ] :       1.0000
                46    10.719566      7.146377     12.518207     17.963444   :          841 [         1          2          2 ] :       1.0000
center             center            number of pairs
  2 [O 2p-1]   2 [O 2p-1]        45
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :         7980 [         0         19         19 ] :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :         7619 [        19          0         19 ] :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :          401 [         1          0          1 ] :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :         7599 [        19         19         18 ] :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :          381 [         1         19          0 ] :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :           39 [        19          1          0 ] :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :          821 [         1          1          2 ] :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :         7999 [        19         19         19 ] :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :         7600 [         0          0         19 ] :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :          380 [         0         19          0 ] :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :            1 [         1          0          0 ] :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :           19 [        19          0          0 ] :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :           20 [         0          1          0 ] :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :          400 [         0          0          1 ] :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :          421 [         1          1          1 ] :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :         7560 [         0         18         18 ] :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :         7218 [        18          0         18 ] :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :          802 [         2          0          2 ] :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :          840 [         0          2          2 ] :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :         7179 [        19         18         17 ] :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :         7961 [         1         18         19 ] :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :         7198 [        18         19         17 ] :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :          782 [         2         19          1 ] :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :         7638 [        18          1         19 ] :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :         1222 [         2          1          3 ] :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :          459 [        19          2          1 ] :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :         1241 [         1          2          3 ] :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :         7579 [        19         18         18 ] :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :         7580 [         0         19         18 ] :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :         7960 [         0         18         19 ] :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :         7981 [         1         19         19 ] :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :         7598 [        18         19         18 ] :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :         7219 [        19          0         18 ] :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :          781 [         1         19          1 ] :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :          402 [         2          0          1 ] :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :         7618 [        18          0         19 ] :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :         7639 [        19          1         19 ] :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :          801 [         1          0          2 ] :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :          822 [         2          1          2 ] :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :          439 [        19          1          1 ] :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :          440 [         0          2          1 ] :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :          820 [         0          1          2 ] :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :          841 [         1          2          2 ] :       1.0000
center             center            number of pairs
  2 [O 2p-1]   3 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       4
                 1    -3.573189     -3.573189      0.000000      5.053252   :         7599 [        19         19         18 ] :       1.0000
                 2    -3.573189      3.573189      0.000000      5.053252   :         7980 [         0         19         19 ] :       1.0000
                 3     3.573189     -3.573189      0.000000      5.053252   :         7619 [        19          0         19 ] :       1.0000
                 4     3.573189      3.573189      0.000000      5.053252   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       6 pairs       8
                 5   -10.719566     -3.573189      0.000000     11.299415   :         7179 [        19         18         17 ] :       1.0000
                 6   -10.719566      3.573189      0.000000     11.299415   :         7560 [         0         18         18 ] :       1.0000
                 7    -3.573189    -10.719566      0.000000     11.299415   :         7198 [        18         19         17 ] :       1.0000
                 8    -3.573189     10.719566      0.000000     11.299415   :          381 [         1         19          0 ] :       1.0000
                 9     3.573189    -10.719566      0.000000     11.299415   :         7218 [        18          0         18 ] :       1.0000
                10     3.573189     10.719566      0.000000     11.299415   :          401 [         1          0          1 ] :       1.0000
                11    10.719566     -3.573189      0.000000     11.299415   :           39 [        19          1          0 ] :       1.0000
                12    10.719566      3.573189      0.000000     11.299415   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       6 pairs       2
                13     0.000000      0.000000    -12.518207     12.518207   :         7999 [        19         19         19 ] :       1.0000
                14     0.000000      0.000000     12.518207     12.518207   :         7600 [         0          0         19 ] :       1.0000
shell       4 of total       6 pairs       8
                15    -7.146377      0.000000    -12.518207     14.414445   :         7579 [        19         18         18 ] :       1.0000
                16    -7.146377      0.000000     12.518207     14.414445   :         7580 [         0         19         18 ] :       1.0000
                17    -0.000000     -7.146377    -12.518207     14.414445   :         7598 [        18         19         18 ] :       1.0000
                18     0.000000     -7.146377     12.518207     14.414445   :         7219 [        19          0         18 ] :       1.0000
                19     0.000000      7.146377    -12.518207     14.414445   :          380 [         0         19          0 ] :       1.0000
                20     0.000000      7.146377     12.518207     14.414445   :            1 [         1          0          0 ] :       1.0000
                21     7.146377      0.000000    -12.518207     14.414445   :           19 [        19          0          0 ] :       1.0000
                22     7.146377      0.000000     12.518207     14.414445   :           20 [         0          1          0 ] :       1.0000
shell       5 of total       6 pairs       4
                23   -10.719566    -10.719566      0.000000     15.159756   :         6778 [        18         18         16 ] :       1.0000
                24   -10.719566     10.719566      0.000000     15.159756   :         7961 [         1         18         19 ] :       1.0000
                25    10.719566    -10.719566      0.000000     15.159756   :         7638 [        18          1         19 ] :       1.0000
                26    10.719566     10.719566      0.000000     15.159756   :          821 [         1          1          2 ] :       1.0000
shell       6 of total       6 pairs       8
                27    -7.146377     -7.146377    -12.518207     16.088721   :         7178 [        18         18         17 ] :       1.0000
                28    -7.146377     -7.146377     12.518207     16.088721   :         7199 [        19         19         17 ] :       1.0000
                29    -7.146377      7.146377    -12.518207     16.088721   :         7960 [         0         18         19 ] :       1.0000
                30    -7.146377      7.146377     12.518207     16.088721   :         7981 [         1         19         19 ] :       1.0000
                31     7.146377     -7.146377    -12.518207     16.088721   :         7618 [        18          0         19 ] :       1.0000
                32     7.146377     -7.146377     12.518207     16.088721   :         7639 [        19          1         19 ] :       1.0000
                33     7.146377      7.146377    -12.518207     16.088721   :          400 [         0          0          1 ] :       1.0000
                34     7.146377      7.146377     12.518207     16.088721   :          421 [         1          1          1 ] :       1.0000
center             center            number of pairs
  2 [O 2p-1]   4 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       2
                 1     0.000000     -3.573189      4.566642      5.798439   :         7619 [        19          0         19 ] :       1.0000
                 2     0.000000      3.573189      4.566642      5.798439   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      11 pairs       2
                 3    -3.573189      0.000000     -7.951565      8.717515   :         7999 [        19         19         19 ] :       1.0000
                 4     3.573189      0.000000     -7.951565      8.717515   :           19 [        19          0          0 ] :       1.0000
shell       3 of total      11 pairs       4
                 5    -7.146377     -3.573189      4.566642      9.202859   :         7599 [        19         19         18 ] :       1.0000
                 6    -7.146377      3.573189      4.566642      9.202859   :         7980 [         0         19         19 ] :       1.0000
                 7     7.146377     -3.573189      4.566642      9.202859   :           39 [        19          1          0 ] :       1.0000
                 8     7.146377      3.573189      4.566642      9.202859   :          420 [         0          1          1 ] :       1.0000
shell       4 of total      11 pairs       4
                 9    -3.573189     -7.146377     -7.951565     11.272346   :         7598 [        18         19         18 ] :       1.0000
                10    -3.573189      7.146377     -7.951565     11.272346   :          380 [         0         19          0 ] :       1.0000
                11     3.573189     -7.146377     -7.951565     11.272346   :         7618 [        18          0         19 ] :       1.0000
                12     3.573189      7.146377     -7.951565     11.272346   :          400 [         0          0          1 ] :       1.0000
shell       5 of total      11 pairs       2
                13     0.000000    -10.719566      4.566642     11.651751   :         7218 [        18          0         18 ] :       1.0000
                14     0.000000     10.719566      4.566642     11.651751   :          401 [         1          0          1 ] :       1.0000
shell       6 of total      11 pairs       2
                15   -10.719566      0.000000     -7.951565     13.346778   :         7579 [        19         18         18 ] :       1.0000
                16    10.719566      0.000000     -7.951565     13.346778   :          439 [        19          1          1 ] :       1.0000
shell       7 of total      11 pairs       4
                17    -7.146377    -10.719566      4.566642     13.668724   :         7198 [        18         19         17 ] :       1.0000
                18    -7.146377     10.719566      4.566642     13.668724   :          381 [         1         19          0 ] :       1.0000
                19     7.146377    -10.719566      4.566642     13.668724   :         7638 [        18          1         19 ] :       1.0000
                20     7.146377     10.719566      4.566642     13.668724   :          821 [         1          1          2 ] :       1.0000
shell       8 of total      11 pairs       4
                21   -10.719566     -7.146377     -7.951565     15.139590   :         7178 [        18         18         17 ] :       1.0000
                22   -10.719566      7.146377     -7.951565     15.139590   :         7960 [         0         18         19 ] :       1.0000
                23    10.719566     -7.146377     -7.951565     15.139590   :           38 [        18          1          0 ] :       1.0000
                24    10.719566      7.146377     -7.951565     15.139590   :          820 [         0          1          2 ] :       1.0000
shell       9 of total      11 pairs       4
                25   -14.292755     -3.573189      4.566642     15.424161   :         7179 [        19         18         17 ] :       1.0000
                26   -14.292755      3.573189      4.566642     15.424161   :         7560 [         0         18         18 ] :       1.0000
                27    14.292755     -3.573189      4.566642     15.424161   :          459 [        19          2          1 ] :       1.0000
                28    14.292755      3.573189      4.566642     15.424161   :          840 [         0          2          2 ] :       1.0000
shell      10 of total      11 pairs       4
                29    -3.573189    -14.292755     -7.951565     16.741502   :         7197 [        17         19         17 ] :       1.0000
                30    -3.573189     14.292755     -7.951565     16.741502   :          781 [         1         19          1 ] :       1.0000
                31     3.573189    -14.292755     -7.951565     16.741502   :         7217 [        17          0         18 ] :       1.0000
                32     3.573189     14.292755     -7.951565     16.741502   :          801 [         1          0          2 ] :       1.0000
shell      11 of total      11 pairs       2
                33    -3.573189      0.000000     17.084849     17.454505   :         7600 [         0          0         19 ] :       1.0000
                34     3.573189      0.000000     17.084849     17.454505   :           20 [         0          1          0 ] :       1.0000
center             center            number of pairs
  2 [O 2p-1]   5 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       2
                 1     0.000000     -3.573189     -4.566642      5.798439   :         7619 [        19          0         19 ] :       1.0000
                 2     0.000000      3.573189     -4.566642      5.798439   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      11 pairs       2
                 3    -3.573189      0.000000      7.951565      8.717515   :         7600 [         0          0         19 ] :       1.0000
                 4     3.573189      0.000000      7.951565      8.717515   :           20 [         0          1          0 ] :       1.0000
shell       3 of total      11 pairs       4
                 5    -7.146377     -3.573189     -4.566642      9.202859   :         7599 [        19         19         18 ] :       1.0000
                 6    -7.146377      3.573189     -4.566642      9.202859   :         7980 [         0         19         19 ] :       1.0000
                 7     7.146377     -3.573189     -4.566642      9.202859   :           39 [        19          1          0 ] :       1.0000
                 8     7.146377      3.573189     -4.566642      9.202859   :          420 [         0          1          1 ] :       1.0000
shell       4 of total      11 pairs       4
                 9    -3.573189     -7.146377      7.951565     11.272346   :         7219 [        19          0         18 ] :       1.0000
                10    -3.573189      7.146377      7.951565     11.272346   :            1 [         1          0          0 ] :       1.0000
                11     3.573189     -7.146377      7.951565     11.272346   :         7639 [        19          1         19 ] :       1.0000
                12     3.573189      7.146377      7.951565     11.272346   :          421 [         1          1          1 ] :       1.0000
shell       5 of total      11 pairs       2
                13     0.000000    -10.719566     -4.566642     11.651751   :         7218 [        18          0         18 ] :       1.0000
                14     0.000000     10.719566     -4.566642     11.651751   :          401 [         1          0          1 ] :       1.0000
shell       6 of total      11 pairs       2
                15   -10.719566      0.000000      7.951565     13.346778   :         7580 [         0         19         18 ] :       1.0000
                16    10.719566      0.000000      7.951565     13.346778   :          440 [         0          2          1 ] :       1.0000
shell       7 of total      11 pairs       4
                17    -7.146377    -10.719566     -4.566642     13.668724   :         7198 [        18         19         17 ] :       1.0000
                18    -7.146377     10.719566     -4.566642     13.668724   :          381 [         1         19          0 ] :       1.0000
                19     7.146377    -10.719566     -4.566642     13.668724   :         7638 [        18          1         19 ] :       1.0000
                20     7.146377     10.719566     -4.566642     13.668724   :          821 [         1          1          2 ] :       1.0000
shell       8 of total      11 pairs       4
                21   -10.719566     -7.146377      7.951565     15.139590   :         7199 [        19         19         17 ] :       1.0000
                22   -10.719566      7.146377      7.951565     15.139590   :         7981 [         1         19         19 ] :       1.0000
                23    10.719566     -7.146377      7.951565     15.139590   :           59 [        19          2          0 ] :       1.0000
                24    10.719566      7.146377      7.951565     15.139590   :          841 [         1          2          2 ] :       1.0000
shell       9 of total      11 pairs       4
                25   -14.292755     -3.573189     -4.566642     15.424161   :         7179 [        19         18         17 ] :       1.0000
                26   -14.292755      3.573189     -4.566642     15.424161   :         7560 [         0         18         18 ] :       1.0000
                27    14.292755     -3.573189     -4.566642     15.424161   :          459 [        19          2          1 ] :       1.0000
                28    14.292755      3.573189     -4.566642     15.424161   :          840 [         0          2          2 ] :       1.0000
shell      10 of total      11 pairs       4
                29    -3.573189    -14.292755      7.951565     16.741502   :         6818 [        18          0         17 ] :       1.0000
                30    -3.573189     14.292755      7.951565     16.741502   :          402 [         2          0          1 ] :       1.0000
                31     3.573189    -14.292755      7.951565     16.741502   :         7238 [        18          1         18 ] :       1.0000
                32     3.573189     14.292755      7.951565     16.741502   :          822 [         2          1          2 ] :       1.0000
shell      11 of total      11 pairs       2
                33    -3.573189      0.000000    -17.084849     17.454505   :         7999 [        19         19         19 ] :       1.0000
                34     3.573189      0.000000    -17.084849     17.454505   :           19 [        19          0          0 ] :       1.0000
center             center            number of pairs
  3 [O 2p-1]   1 [Cu 3d-2]        46
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      10
shell       1 of total      10 pairs       2
                 1    -3.573189      0.000000      0.000000      3.573189   :            0 [         0          0          0 ] :       1.0000
                 2     3.573189      0.000000      0.000000      3.573189   :          420 [         0          1          1 ] :       1.0000
shell       2 of total      10 pairs       4
                 3    -3.573189     -7.146377      0.000000      7.989893   :         7619 [        19          0         19 ] :       1.0000
                 4    -3.573189      7.146377      0.000000      7.989893   :          401 [         1          0          1 ] :       1.0000
                 5     3.573189     -7.146377      0.000000      7.989893   :           39 [        19          1          0 ] :       1.0000
                 6     3.573189      7.146377      0.000000      7.989893   :          821 [         1          1          2 ] :       1.0000
shell       3 of total      10 pairs       2
                 7   -10.719566      0.000000      0.000000     10.719566   :         7980 [         0         19         19 ] :       1.0000
                 8    10.719566      0.000000      0.000000     10.719566   :          840 [         0          2          2 ] :       1.0000
shell       4 of total      10 pairs       4
                 9   -10.719566     -7.146377      0.000000     12.883315   :         7599 [        19         19         18 ] :       1.0000
                10   -10.719566      7.146377      0.000000     12.883315   :          381 [         1         19          0 ] :       1.0000
                11    10.719566     -7.146377      0.000000     12.883315   :          459 [        19          2          1 ] :       1.0000
                12    10.719566      7.146377      0.000000     12.883315   :         1241 [         1          2          3 ] :       1.0000
shell       5 of total      10 pairs       4
                13     0.000000     -3.573189    -12.518207     13.018187   :           19 [        19          0          0 ] :       1.0000
                14     0.000000     -3.573189     12.518207     13.018187   :           20 [         0          1          0 ] :       1.0000
                15     0.000000      3.573189    -12.518207     13.018187   :          400 [         0          0          1 ] :       1.0000
                16     0.000000      3.573189     12.518207     13.018187   :          421 [         1          1          1 ] :       1.0000
shell       6 of total      10 pairs       4
                17    -3.573189    -14.292755      0.000000     14.732634   :         7218 [        18          0         18 ] :       1.0000
                18    -3.573189     14.292755      0.000000     14.732634   :          802 [         2          0          2 ] :       1.0000
                19     3.573189    -14.292755      0.000000     14.732634   :         7638 [        18          1         19 ] :       1.0000
                20     3.573189     14.292755      0.000000     14.732634   :         1222 [         2          1          3 ] :       1.0000
shell       7 of total      10 pairs       8
                21    -7.146377     -3.573189    -12.518207     14.850720   :         7999 [        19         19         19 ] :       1.0000
                22    -7.146377     -3.573189     12.518207     14.850720   :         7600 [         0          0         19 ] :       1.0000
                23    -7.146377      3.573189    -12.518207     14.850720   :          380 [         0         19          0 ] :       1.0000
                24    -7.146377      3.573189     12.518207     14.850720   :            1 [         1          0          0 ] :       1.0000
                25     7.146377     -3.573189    -12.518207     14.850720   :          439 [        19          1          1 ] :       1.0000
                26     7.146377     -3.573189     12.518207     14.850720   :          440 [         0          2          1 ] :       1.0000
                27     7.146377      3.573189    -12.518207     14.850720   :          820 [         0          1          2 ] :       1.0000
                28     7.146377      3.573189     12.518207     14.850720   :          841 [         1          2          2 ] :       1.0000
shell       8 of total      10 pairs       4
                29     0.000000    -10.719566    -12.518207     16.480734   :         7618 [        18          0         19 ] :       1.0000
                30     0.000000    -10.719566     12.518207     16.480734   :         7639 [        19          1         19 ] :       1.0000
                31     0.000000     10.719566    -12.518207     16.480734   :          801 [         1          0          2 ] :       1.0000
                32     0.000000     10.719566     12.518207     16.480734   :          822 [         2          1          2 ] :       1.0000
shell       9 of total      10 pairs       6
                33   -17.865943      0.000000      0.000000     17.865943   :         7560 [         0         18         18 ] :       1.0000
                34   -10.719566    -14.292755      0.000000     17.865943   :         7198 [        18         19         17 ] :       1.0000
                35   -10.719566     14.292755      0.000000     17.865943   :          782 [         2         19          1 ] :       1.0000
                36    10.719566    -14.292755      0.000000     17.865943   :           58 [        18          2          0 ] :       1.0000
                37    10.719566     14.292755      0.000000     17.865943   :         1642 [         2          2          4 ] :       1.0000
                38    17.865943      0.000000      0.000000     17.865943   :         1260 [         0          3          3 ] :       1.0000
shell      10 of total      10 pairs       8
                39    -7.146377    -10.719566    -12.518207     17.963444   :         7598 [        18         19         18 ] :       1.0000
                40    -7.146377    -10.719566     12.518207     17.963444   :         7219 [        19          0         18 ] :       1.0000
                41    -7.146377     10.719566    -12.518207     17.963444   :          781 [         1         19          1 ] :       1.0000
                42    -7.146377     10.719566     12.518207     17.963444   :          402 [         2          0          1 ] :       1.0000
                43     7.146377    -10.719566    -12.518207     17.963444   :           38 [        18          1          0 ] :       1.0000
                44     7.146377    -10.719566     12.518207     17.963444   :           59 [        19          2          0 ] :       1.0000
                45     7.146377     10.719566    -12.518207     17.963444   :         1221 [         1          1          3 ] :       1.0000
                46     7.146377     10.719566     12.518207     17.963444   :         1242 [         2          2          3 ] :       1.0000
center             center            number of pairs
  3 [O 2p-1]   2 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       6
shell       1 of total       6 pairs       4
                 1    -3.573189     -3.573189      0.000000      5.053252   :            0 [         0          0          0 ] :       1.0000
                 2    -3.573189      3.573189      0.000000      5.053252   :          401 [         1          0          1 ] :       1.0000
                 3     3.573189     -3.573189      0.000000      5.053252   :          420 [         0          1          1 ] :       1.0000
                 4     3.573189      3.573189      0.000000      5.053252   :          821 [         1          1          2 ] :       1.0000
shell       2 of total       6 pairs       8
                 5   -10.719566     -3.573189      0.000000     11.299415   :         7980 [         0         19         19 ] :       1.0000
                 6   -10.719566      3.573189      0.000000     11.299415   :          381 [         1         19          0 ] :       1.0000
                 7    -3.573189    -10.719566      0.000000     11.299415   :         7619 [        19          0         19 ] :       1.0000
                 8    -3.573189     10.719566      0.000000     11.299415   :          802 [         2          0          2 ] :       1.0000
                 9     3.573189    -10.719566      0.000000     11.299415   :           39 [        19          1          0 ] :       1.0000
                10     3.573189     10.719566      0.000000     11.299415   :         1222 [         2          1          3 ] :       1.0000
                11    10.719566     -3.573189      0.000000     11.299415   :          840 [         0          2          2 ] :       1.0000
                12    10.719566      3.573189      0.000000     11.299415   :         1241 [         1          2          3 ] :       1.0000
shell       3 of total       6 pairs       2
                13     0.000000      0.000000    -12.518207     12.518207   :          400 [         0          0          1 ] :       1.0000
                14     0.000000      0.000000     12.518207     12.518207   :          421 [         1          1          1 ] :       1.0000
shell       4 of total       6 pairs       8
                15    -7.146377      0.000000    -12.518207     14.414445   :          380 [         0         19          0 ] :       1.0000
                16    -7.146377      0.000000     12.518207     14.414445   :            1 [         1          0          0 ] :       1.0000
                17     0.000000     -7.146377    -12.518207     14.414445   :           19 [        19          0          0 ] :       1.0000
                18     0.000000     -7.146377     12.518207     14.414445   :           20 [         0          1          0 ] :       1.0000
                19     0.000000      7.146377    -12.518207     14.414445   :          801 [         1          0          2 ] :       1.0000
                20     0.000000      7.146377     12.518207     14.414445   :          822 [         2          1          2 ] :       1.0000
                21     7.146377      0.000000    -12.518207     14.414445   :          820 [         0          1          2 ] :       1.0000
                22     7.146377      0.000000     12.518207     14.414445   :          841 [         1          2          2 ] :       1.0000
shell       5 of total       6 pairs       4
                23   -10.719566    -10.719566      0.000000     15.159756   :         7599 [        19         19         18 ] :       1.0000
                24   -10.719566     10.719566      0.000000     15.159756   :          782 [         2         19          1 ] :       1.0000
                25    10.719566    -10.719566      0.000000     15.159756   :          459 [        19          2          1 ] :       1.0000
                26    10.719566     10.719566      0.000000     15.159756   :         1642 [         2          2          4 ] :       1.0000
shell       6 of total       6 pairs       8
                27    -7.146377     -7.146377    -12.518207     16.088721   :         7999 [        19         19         19 ] :       1.0000
                28    -7.146377     -7.146377     12.518207     16.088721   :         7600 [         0          0         19 ] :       1.0000
                29    -7.146377      7.146377    -12.518207     16.088721   :          781 [         1         19          1 ] :       1.0000
                30    -7.146377      7.146377     12.518207     16.088721   :          402 [         2          0          1 ] :       1.0000
                31     7.146377     -7.146377    -12.518207     16.088721   :          439 [        19          1          1 ] :       1.0000
                32     7.146377     -7.146377     12.518207     16.088721   :          440 [         0          2          1 ] :       1.0000
                33     7.146377      7.146377    -12.518207     16.088721   :         1221 [         1          1          3 ] :       1.0000
                34     7.146377      7.146377     12.518207     16.088721   :         1242 [         2          2          3 ] :       1.0000
center             center            number of pairs
  3 [O 2p-1]   3 [O 2p-1]        45
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :         7980 [         0         19         19 ] :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :         7619 [        19          0         19 ] :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :          401 [         1          0          1 ] :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :         7599 [        19         19         18 ] :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :          381 [         1         19          0 ] :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :           39 [        19          1          0 ] :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :          821 [         1          1          2 ] :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :         7999 [        19         19         19 ] :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :         7600 [         0          0         19 ] :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :          380 [         0         19          0 ] :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :            1 [         1          0          0 ] :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :           19 [        19          0          0 ] :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :           20 [         0          1          0 ] :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :          400 [         0          0          1 ] :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :          421 [         1          1          1 ] :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :         7560 [         0         18         18 ] :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :         7218 [        18          0         18 ] :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :          802 [         2          0          2 ] :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :          840 [         0          2          2 ] :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :         7179 [        19         18         17 ] :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :         7961 [         1         18         19 ] :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :         7198 [        18         19         17 ] :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :          782 [         2         19          1 ] :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :         7638 [        18          1         19 ] :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :         1222 [         2          1          3 ] :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :          459 [        19          2          1 ] :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :         1241 [         1          2          3 ] :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :         7579 [        19         18         18 ] :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :         7580 [         0         19         18 ] :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :         7960 [         0         18         19 ] :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :         7981 [         1         19         19 ] :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :         7598 [        18         19         18 ] :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :         7219 [        19          0         18 ] :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :          781 [         1         19          1 ] :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :          402 [         2          0          1 ] :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :         7618 [        18          0         19 ] :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :         7639 [        19          1         19 ] :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :          801 [         1          0          2 ] :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :          822 [         2          1          2 ] :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :          439 [        19          1          1 ] :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :          440 [         0          2          1 ] :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :          820 [         0          1          2 ] :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :          841 [         1          2          2 ] :       1.0000
center             center            number of pairs
  3 [O 2p-1]   4 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       2
                 1    -3.573189      0.000000      4.566642      5.798439   :            0 [         0          0          0 ] :       1.0000
                 2     3.573189      0.000000      4.566642      5.798439   :          420 [         0          1          1 ] :       1.0000
shell       2 of total      11 pairs       2
                 3     0.000000     -3.573189     -7.951565      8.717515   :           19 [        19          0          0 ] :       1.0000
                 4     0.000000      3.573189     -7.951565      8.717515   :          400 [         0          0          1 ] :       1.0000
shell       3 of total      11 pairs       4
                 5    -3.573189     -7.146377      4.566642      9.202859   :         7619 [        19          0         19 ] :       1.0000
                 6    -3.573189      7.146377      4.566642      9.202859   :          401 [         1          0          1 ] :       1.0000
                 7     3.573189     -7.146377      4.566642      9.202859   :           39 [        19          1          0 ] :       1.0000
                 8     3.573189      7.146377      4.566642      9.202859   :          821 [         1          1          2 ] :       1.0000
shell       4 of total      11 pairs       4
                 9    -7.146377     -3.573189     -7.951565     11.272346   :         7999 [        19         19         19 ] :       1.0000
                10    -7.146377      3.573189     -7.951565     11.272346   :          380 [         0         19          0 ] :       1.0000
                11     7.146377     -3.573189     -7.951565     11.272346   :          439 [        19          1          1 ] :       1.0000
                12     7.146377      3.573189     -7.951565     11.272346   :          820 [         0          1          2 ] :       1.0000
shell       5 of total      11 pairs       2
                13   -10.719566      0.000000      4.566642     11.651751   :         7980 [         0         19         19 ] :       1.0000
                14    10.719566      0.000000      4.566642     11.651751   :          840 [         0          2          2 ] :       1.0000
shell       6 of total      11 pairs       2
                15     0.000000    -10.719566     -7.951565     13.346778   :         7618 [        18          0         19 ] :       1.0000
                16     0.000000     10.719566     -7.951565     13.346778   :          801 [         1          0          2 ] :       1.0000
shell       7 of total      11 pairs       4
                17   -10.719566     -7.146377      4.566642     13.668724   :         7599 [        19         19         18 ] :       1.0000
                18   -10.719566      7.146377      4.566642     13.668724   :          381 [         1         19          0 ] :       1.0000
                19    10.719566     -7.146377      4.566642     13.668724   :          459 [        19          2          1 ] :       1.0000
                20    10.719566      7.146377      4.566642     13.668724   :         1241 [         1          2          3 ] :       1.0000
shell       8 of total      11 pairs       4
                21    -7.146377    -10.719566     -7.951565     15.139590   :         7598 [        18         19         18 ] :       1.0000
                22    -7.146377     10.719566     -7.951565     15.139590   :          781 [         1         19          1 ] :       1.0000
                23     7.146377    -10.719566     -7.951565     15.139590   :           38 [        18          1          0 ] :       1.0000
                24     7.146377     10.719566     -7.951565     15.139590   :         1221 [         1          1          3 ] :       1.0000
shell       9 of total      11 pairs       4
                25    -3.573189    -14.292755      4.566642     15.424161   :         7218 [        18          0         18 ] :       1.0000
                26    -3.573189     14.292755      4.566642     15.424161   :          802 [         2          0          2 ] :       1.0000
                27     3.573189    -14.292755      4.566642     15.424161   :         7638 [        18          1         19 ] :       1.0000
                28     3.573189     14.292755      4.566642     15.424161   :         1222 [         2          1          3 ] :       1.0000
shell      10 of total      11 pairs       4
                29   -14.292755     -3.573189     -7.951565     16.741502   :         7579 [        19         18         18 ] :       1.0000
                30   -14.292755      3.573189     -7.951565     16.741502   :         7960 [         0         18         19 ] :       1.0000
                31    14.292755     -3.573189     -7.951565     16.741502   :          859 [        19          2          2 ] :       1.0000
                32    14.292755      3.573189     -7.951565     16.741502   :         1240 [         0          2          3 ] :       1.0000
shell      11 of total      11 pairs       2
                33     0.000000     -3.573189     17.084849     17.454505   :           20 [         0          1          0 ] :       1.0000
                34     0.000000      3.573189     17.084849     17.454505   :          421 [         1          1          1 ] :       1.0000
center             center            number of pairs
  3 [O 2p-1]   5 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       2
                 1    -3.573189      0.000000     -4.566642      5.798439   :            0 [         0          0          0 ] :       1.0000
                 2     3.573189      0.000000     -4.566642      5.798439   :          420 [         0          1          1 ] :       1.0000
shell       2 of total      11 pairs       2
                 3     0.000000     -3.573189      7.951565      8.717515   :           20 [         0          1          0 ] :       1.0000
                 4     0.000000      3.573189      7.951565      8.717515   :          421 [         1          1          1 ] :       1.0000
shell       3 of total      11 pairs       4
                 5    -3.573189     -7.146377     -4.566642      9.202859   :         7619 [        19          0         19 ] :       1.0000
                 6    -3.573189      7.146377     -4.566642      9.202859   :          401 [         1          0          1 ] :       1.0000
                 7     3.573189     -7.146377     -4.566642      9.202859   :           39 [        19          1          0 ] :       1.0000
                 8     3.573189      7.146377     -4.566642      9.202859   :          821 [         1          1          2 ] :       1.0000
shell       4 of total      11 pairs       4
                 9    -7.146377     -3.573189      7.951565     11.272346   :         7600 [         0          0         19 ] :       1.0000
                10    -7.146377      3.573189      7.951565     11.272346   :            1 [         1          0          0 ] :       1.0000
                11     7.146377     -3.573189      7.951565     11.272346   :          440 [         0          2          1 ] :       1.0000
                12     7.146377      3.573189      7.951565     11.272346   :          841 [         1          2          2 ] :       1.0000
shell       5 of total      11 pairs       2
                13   -10.719566      0.000000     -4.566642     11.651751   :         7980 [         0         19         19 ] :       1.0000
                14    10.719566      0.000000     -4.566642     11.651751   :          840 [         0          2          2 ] :       1.0000
shell       6 of total      11 pairs       2
                15     0.000000    -10.719566      7.951565     13.346778   :         7639 [        19          1         19 ] :       1.0000
                16     0.000000     10.719566      7.951565     13.346778   :          822 [         2          1          2 ] :       1.0000
shell       7 of total      11 pairs       4
                17   -10.719566     -7.146377     -4.566642     13.668724   :         7599 [        19         19         18 ] :       1.0000
                18   -10.719566      7.146377     -4.566642     13.668724   :          381 [         1         19          0 ] :       1.0000
                19    10.719566     -7.146377     -4.566642     13.668724   :          459 [        19          2          1 ] :       1.0000
                20    10.719566      7.146377     -4.566642     13.668724   :         1241 [         1          2          3 ] :       1.0000
shell       8 of total      11 pairs       4
                21    -7.146377    -10.719566      7.951565     15.139590   :         7219 [        19          0         18 ] :       1.0000
                22    -7.146377     10.719566      7.951565     15.139590   :          402 [         2          0          1 ] :       1.0000
                23     7.146377    -10.719566      7.951565     15.139590   :           59 [        19          2          0 ] :       1.0000
                24     7.146377     10.719566      7.951565     15.139590   :         1242 [         2          2          3 ] :       1.0000
shell       9 of total      11 pairs       4
                25    -3.573189    -14.292755     -4.566642     15.424161   :         7218 [        18          0         18 ] :       1.0000
                26    -3.573189     14.292755     -4.566642     15.424161   :          802 [         2          0          2 ] :       1.0000
                27     3.573189    -14.292755     -4.566642     15.424161   :         7638 [        18          1         19 ] :       1.0000
                28     3.573189     14.292755     -4.566642     15.424161   :         1222 [         2          1          3 ] :       1.0000
shell      10 of total      11 pairs       4
                29   -14.292755     -3.573189      7.951565     16.741502   :         7580 [         0         19         18 ] :       1.0000
                30   -14.292755      3.573189      7.951565     16.741502   :         7981 [         1         19         19 ] :       1.0000
                31    14.292755     -3.573189      7.951565     16.741502   :          860 [         0          3          2 ] :       1.0000
                32    14.292755      3.573189      7.951565     16.741502   :         1261 [         1          3          3 ] :       1.0000
shell      11 of total      11 pairs       2
                33     0.000000     -3.573189    -17.084849     17.454505   :           19 [        19          0          0 ] :       1.0000
                34     0.000000      3.573189    -17.084849     17.454505   :          400 [         0          0          1 ] :       1.0000
center             center            number of pairs
  4 [O 2p-1]   1 [Cu 3d-2]        41
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000     -4.566642      4.566642   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000     -4.566642      8.480857   :         7980 [         0         19         19 ] :       1.0000
                 3     0.000000     -7.146377     -4.566642      8.480857   :         7619 [        19          0         19 ] :       1.0000
                 4     0.000000      7.146377     -4.566642      8.480857   :          401 [         1          0          1 ] :       1.0000
                 5     7.146377      0.000000     -4.566642      8.480857   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189      7.951565      9.421398   :         7600 [         0          0         19 ] :       1.0000
                 7    -3.573189      3.573189      7.951565      9.421398   :            1 [         1          0          0 ] :       1.0000
                 8     3.573189     -3.573189      7.951565      9.421398   :           20 [         0          1          0 ] :       1.0000
                 9     3.573189      3.573189      7.951565      9.421398   :          421 [         1          1          1 ] :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377     -4.566642     11.090340   :         7599 [        19         19         18 ] :       1.0000
                11    -7.146377      7.146377     -4.566642     11.090340   :          381 [         1         19          0 ] :       1.0000
                12     7.146377     -7.146377     -4.566642     11.090340   :           39 [        19          1          0 ] :       1.0000
                13     7.146377      7.146377     -4.566642     11.090340   :          821 [         1          1          2 ] :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189      7.951565     13.816807   :         7580 [         0         19         18 ] :       1.0000
                15   -10.719566      3.573189      7.951565     13.816807   :         7981 [         1         19         19 ] :       1.0000
                16    -3.573189    -10.719566      7.951565     13.816807   :         7219 [        19          0         18 ] :       1.0000
                17    -3.573189     10.719566      7.951565     13.816807   :          402 [         2          0          1 ] :       1.0000
                18     3.573189    -10.719566      7.951565     13.816807   :         7639 [        19          1         19 ] :       1.0000
                19     3.573189     10.719566      7.951565     13.816807   :          822 [         2          1          2 ] :       1.0000
                20    10.719566     -3.573189      7.951565     13.816807   :          440 [         0          2          1 ] :       1.0000
                21    10.719566      3.573189      7.951565     13.816807   :          841 [         1          2          2 ] :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000     -4.566642     15.004568   :         7560 [         0         18         18 ] :       1.0000
                23     0.000000    -14.292755     -4.566642     15.004568   :         7218 [        18          0         18 ] :       1.0000
                24     0.000000     14.292755     -4.566642     15.004568   :          802 [         2          0          2 ] :       1.0000
                25    14.292755      0.000000     -4.566642     15.004568   :          840 [         0          2          2 ] :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377     -4.566642     16.619499   :         7179 [        19         18         17 ] :       1.0000
                27   -14.292755      7.146377     -4.566642     16.619499   :         7961 [         1         18         19 ] :       1.0000
                28    -7.146377    -14.292755     -4.566642     16.619499   :         7198 [        18         19         17 ] :       1.0000
                29    -7.146377     14.292755     -4.566642     16.619499   :          782 [         2         19          1 ] :       1.0000
                30     7.146377    -14.292755     -4.566642     16.619499   :         7638 [        18          1         19 ] :       1.0000
                31     7.146377     14.292755     -4.566642     16.619499   :         1222 [         2          1          3 ] :       1.0000
                32    14.292755     -7.146377     -4.566642     16.619499   :          459 [        19          2          1 ] :       1.0000
                33    14.292755      7.146377     -4.566642     16.619499   :         1241 [         1          2          3 ] :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566      7.951565     17.118574   :         7199 [        19         19         17 ] :       1.0000
                35   -10.719566     10.719566      7.951565     17.118574   :          382 [         2         19          0 ] :       1.0000
                36    10.719566    -10.719566      7.951565     17.118574   :           59 [        19          2          0 ] :       1.0000
                37    10.719566     10.719566      7.951565     17.118574   :         1242 [         2          2          3 ] :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189    -17.084849     17.816493   :         7999 [        19         19         19 ] :       1.0000
                39    -3.573189      3.573189    -17.084849     17.816493   :          380 [         0         19          0 ] :       1.0000
                40     3.573189     -3.573189    -17.084849     17.816493   :           19 [        19          0          0 ] :       1.0000
                41     3.573189      3.573189    -17.084849     17.816493   :          400 [         0          0          1 ] :       1.0000
center             center            number of pairs
  4 [O 2p-1]   2 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       2
                 1     0.000000     -3.573189     -4.566642      5.798439   :            0 [         0          0          0 ] :       1.0000
                 2     0.000000      3.573189     -4.566642      5.798439   :          401 [         1          0          1 ] :       1.0000
shell       2 of total      11 pairs       2
                 3    -3.573189      0.000000      7.951565      8.717515   :            1 [         1          0          0 ] :       1.0000
                 4     3.573189      0.000000      7.951565      8.717515   :          421 [         1          1          1 ] :       1.0000
shell       3 of total      11 pairs       4
                 5    -7.146377     -3.573189     -4.566642      9.202859   :         7980 [         0         19         19 ] :       1.0000
                 6    -7.146377      3.573189     -4.566642      9.202859   :          381 [         1         19          0 ] :       1.0000
                 7     7.146377     -3.573189     -4.566642      9.202859   :          420 [         0          1          1 ] :       1.0000
                 8     7.146377      3.573189     -4.566642      9.202859   :          821 [         1          1          2 ] :       1.0000
shell       4 of total      11 pairs       4
                 9    -3.573189     -7.146377      7.951565     11.272346   :         7600 [         0          0         19 ] :       1.0000
                10    -3.573189      7.146377      7.951565     11.272346   :          402 [         2          0          1 ] :       1.0000
                11     3.573189     -7.146377      7.951565     11.272346   :           20 [         0          1          0 ] :       1.0000
                12     3.573189      7.146377      7.951565     11.272346   :          822 [         2          1          2 ] :       1.0000
shell       5 of total      11 pairs       2
                13     0.000000    -10.719566     -4.566642     11.651751   :         7619 [        19          0         19 ] :       1.0000
                14     0.000000     10.719566     -4.566642     11.651751   :          802 [         2          0          2 ] :       1.0000
shell       6 of total      11 pairs       2
                15   -10.719566      0.000000      7.951565     13.346778   :         7981 [         1         19         19 ] :       1.0000
                16    10.719566      0.000000      7.951565     13.346778   :          841 [         1          2          2 ] :       1.0000
shell       7 of total      11 pairs       4
                17    -7.146377    -10.719566     -4.566642     13.668724   :         7599 [        19         19         18 ] :       1.0000
                18    -7.146377     10.719566     -4.566642     13.668724   :          782 [         2         19          1 ] :       1.0000
                19     7.146377    -10.719566     -4.566642     13.668724   :           39 [        19          1          0 ] :       1.0000
                20     7.146377     10.719566     -4.566642     13.668724   :         1222 [         2          1          3 ] :       1.0000
shell       8 of total      11 pairs       4
                21   -10.719566     -7.146377      7.951565     15.139590   :         7580 [         0         19         18 ] :       1.0000
                22   -10.719566      7.146377      7.951565     15.139590   :          382 [         2         19          0 ] :       1.0000
                23    10.719566     -7.146377      7.951565     15.139590   :          440 [         0          2          1 ] :       1.0000
                24    10.719566      7.146377      7.951565     15.139590   :         1242 [         2          2          3 ] :       1.0000
shell       9 of total      11 pairs       4
                25   -14.292755     -3.573189     -4.566642     15.424161   :         7560 [         0         18         18 ] :       1.0000
                26   -14.292755      3.573189     -4.566642     15.424161   :         7961 [         1         18         19 ] :       1.0000
                27    14.292755     -3.573189     -4.566642     15.424161   :          840 [         0          2          2 ] :       1.0000
                28    14.292755      3.573189     -4.566642     15.424161   :         1241 [         1          2          3 ] :       1.0000
shell      10 of total      11 pairs       4
                29    -3.573189    -14.292755      7.951565     16.741502   :         7219 [        19          0         18 ] :       1.0000
                30    -3.573189     14.292755      7.951565     16.741502   :          803 [         3          0          2 ] :       1.0000
                31     3.573189    -14.292755      7.951565     16.741502   :         7639 [        19          1         19 ] :       1.0000
                32     3.573189     14.292755      7.951565     16.741502   :         1223 [         3          1          3 ] :       1.0000
shell      11 of total      11 pairs       2
                33    -3.573189      0.000000    -17.084849     17.454505   :          380 [         0         19          0 ] :       1.0000
                34     3.573189      0.000000    -17.084849     17.454505   :          400 [         0          0          1 ] :       1.0000
center             center            number of pairs
  4 [O 2p-1]   3 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       2
                 1    -3.573189      0.000000     -4.566642      5.798439   :         7980 [         0         19         19 ] :       1.0000
                 2     3.573189      0.000000     -4.566642      5.798439   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      11 pairs       2
                 3     0.000000     -3.573189      7.951565      8.717515   :         7600 [         0          0         19 ] :       1.0000
                 4     0.000000      3.573189      7.951565      8.717515   :            1 [         1          0          0 ] :       1.0000
shell       3 of total      11 pairs       4
                 5    -3.573189     -7.146377     -4.566642      9.202859   :         7599 [        19         19         18 ] :       1.0000
                 6    -3.573189      7.146377     -4.566642      9.202859   :          381 [         1         19          0 ] :       1.0000
                 7     3.573189     -7.146377     -4.566642      9.202859   :         7619 [        19          0         19 ] :       1.0000
                 8     3.573189      7.146377     -4.566642      9.202859   :          401 [         1          0          1 ] :       1.0000
shell       4 of total      11 pairs       4
                 9    -7.146377     -3.573189      7.951565     11.272346   :         7580 [         0         19         18 ] :       1.0000
                10    -7.146377      3.573189      7.951565     11.272346   :         7981 [         1         19         19 ] :       1.0000
                11     7.146377     -3.573189      7.951565     11.272346   :           20 [         0          1          0 ] :       1.0000
                12     7.146377      3.573189      7.951565     11.272346   :          421 [         1          1          1 ] :       1.0000
shell       5 of total      11 pairs       2
                13   -10.719566      0.000000     -4.566642     11.651751   :         7560 [         0         18         18 ] :       1.0000
                14    10.719566      0.000000     -4.566642     11.651751   :          420 [         0          1          1 ] :       1.0000
shell       6 of total      11 pairs       2
                15     0.000000    -10.719566      7.951565     13.346778   :         7219 [        19          0         18 ] :       1.0000
                16     0.000000     10.719566      7.951565     13.346778   :          402 [         2          0          1 ] :       1.0000
shell       7 of total      11 pairs       4
                17   -10.719566     -7.146377     -4.566642     13.668724   :         7179 [        19         18         17 ] :       1.0000
                18   -10.719566      7.146377     -4.566642     13.668724   :         7961 [         1         18         19 ] :       1.0000
                19    10.719566     -7.146377     -4.566642     13.668724   :           39 [        19          1          0 ] :       1.0000
                20    10.719566      7.146377     -4.566642     13.668724   :          821 [         1          1          2 ] :       1.0000
shell       8 of total      11 pairs       4
                21    -7.146377    -10.719566      7.951565     15.139590   :         7199 [        19         19         17 ] :       1.0000
                22    -7.146377     10.719566      7.951565     15.139590   :          382 [         2         19          0 ] :       1.0000
                23     7.146377    -10.719566      7.951565     15.139590   :         7639 [        19          1         19 ] :       1.0000
                24     7.146377     10.719566      7.951565     15.139590   :          822 [         2          1          2 ] :       1.0000
shell       9 of total      11 pairs       4
                25    -3.573189    -14.292755     -4.566642     15.424161   :         7198 [        18         19         17 ] :       1.0000
                26    -3.573189     14.292755     -4.566642     15.424161   :          782 [         2         19          1 ] :       1.0000
                27     3.573189    -14.292755     -4.566642     15.424161   :         7218 [        18          0         18 ] :       1.0000
                28     3.573189     14.292755     -4.566642     15.424161   :          802 [         2          0          2 ] :       1.0000
shell      10 of total      11 pairs       4
                29   -14.292755     -3.573189      7.951565     16.741502   :         7160 [         0         18         17 ] :       1.0000
                30   -14.292755      3.573189      7.951565     16.741502   :         7561 [         1         18         18 ] :       1.0000
                31    14.292755     -3.573189      7.951565     16.741502   :          440 [         0          2          1 ] :       1.0000
                32    14.292755      3.573189      7.951565     16.741502   :          841 [         1          2          2 ] :       1.0000
shell      11 of total      11 pairs       2
                33     0.000000     -3.573189    -17.084849     17.454505   :         7999 [        19         19         19 ] :       1.0000
                34     0.000000      3.573189    -17.084849     17.454505   :          380 [         0         19          0 ] :       1.0000
center             center            number of pairs
  4 [O 2p-1]   4 [O 2p-1]        45
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :         7980 [         0         19         19 ] :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :         7619 [        19          0         19 ] :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :          401 [         1          0          1 ] :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :         7599 [        19         19         18 ] :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :          381 [         1         19          0 ] :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :           39 [        19          1          0 ] :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :          821 [         1          1          2 ] :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :         7999 [        19         19         19 ] :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :         7600 [         0          0         19 ] :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :          380 [         0         19          0 ] :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :            1 [         1          0          0 ] :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :           19 [        19          0          0 ] :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :           20 [         0          1          0 ] :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :          400 [         0          0          1 ] :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :          421 [         1          1          1 ] :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :         7560 [         0         18         18 ] :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :         7218 [        18          0         18 ] :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :          802 [         2          0          2 ] :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :          840 [         0          2          2 ] :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :         7179 [        19         18         17 ] :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :         7961 [         1         18         19 ] :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :         7198 [        18         19         17 ] :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :          782 [         2         19          1 ] :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :         7638 [        18          1         19 ] :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :         1222 [         2          1          3 ] :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :          459 [        19          2          1 ] :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :         1241 [         1          2          3 ] :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :         7579 [        19         18         18 ] :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :         7580 [         0         19         18 ] :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :         7960 [         0         18         19 ] :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :         7981 [         1         19         19 ] :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :         7598 [        18         19         18 ] :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :         7219 [        19          0         18 ] :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :          781 [         1         19          1 ] :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :          402 [         2          0          1 ] :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :         7618 [        18          0         19 ] :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :         7639 [        19          1         19 ] :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :          801 [         1          0          2 ] :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :          822 [         2          1          2 ] :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :          439 [        19          1          1 ] :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :          440 [         0          2          1 ] :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :          820 [         0          1          2 ] :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :          841 [         1          2          2 ] :       1.0000
center             center            number of pairs
  4 [O 2p-1]   5 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       4
                 1    -3.573189     -3.573189      3.384923      6.082192   :         7600 [         0          0         19 ] :       1.0000
                 2    -3.573189      3.573189      3.384923      6.082192   :            1 [         1          0          0 ] :       1.0000
                 3     3.573189     -3.573189      3.384923      6.082192   :           20 [         0          1          0 ] :       1.0000
                 4     3.573189      3.573189      3.384923      6.082192   :          421 [         1          1          1 ] :       1.0000
shell       2 of total       9 pairs       1
                 5     0.000000      0.000000     -9.133284      9.133284   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       9 pairs       4
                 6    -7.146377      0.000000     -9.133284     11.596878   :         7980 [         0         19         19 ] :       1.0000
                 7     0.000000     -7.146377     -9.133284     11.596878   :         7619 [        19          0         19 ] :       1.0000
                 8     0.000000      7.146377     -9.133284     11.596878   :          401 [         1          0          1 ] :       1.0000
                 9     7.146377      0.000000     -9.133284     11.596878   :          420 [         0          1          1 ] :       1.0000
shell       4 of total       9 pairs       8
                10   -10.719566     -3.573189      3.384923     11.795528   :         7580 [         0         19         18 ] :       1.0000
                11   -10.719566      3.573189      3.384923     11.795528   :         7981 [         1         19         19 ] :       1.0000
                12    -3.573189    -10.719566      3.384923     11.795528   :         7219 [        19          0         18 ] :       1.0000
                13    -3.573189     10.719566      3.384923     11.795528   :          402 [         2          0          1 ] :       1.0000
                14     3.573189    -10.719566      3.384923     11.795528   :         7639 [        19          1         19 ] :       1.0000
                15     3.573189     10.719566      3.384923     11.795528   :          822 [         2          1          2 ] :       1.0000
                16    10.719566     -3.573189      3.384923     11.795528   :          440 [         0          2          1 ] :       1.0000
                17    10.719566      3.573189      3.384923     11.795528   :          841 [         1          2          2 ] :       1.0000
shell       5 of total       9 pairs       4
                18    -7.146377     -7.146377     -9.133284     13.621978   :         7599 [        19         19         18 ] :       1.0000
                19    -7.146377      7.146377     -9.133284     13.621978   :          381 [         1         19          0 ] :       1.0000
                20     7.146377     -7.146377     -9.133284     13.621978   :           39 [        19          1          0 ] :       1.0000
                21     7.146377      7.146377     -9.133284     13.621978   :          821 [         1          1          2 ] :       1.0000
shell       6 of total       9 pairs       4
                22   -10.719566    -10.719566      3.384923     15.533058   :         7199 [        19         19         17 ] :       1.0000
                23   -10.719566     10.719566      3.384923     15.533058   :          382 [         2         19          0 ] :       1.0000
                24    10.719566    -10.719566      3.384923     15.533058   :           59 [        19          2          0 ] :       1.0000
                25    10.719566     10.719566      3.384923     15.533058   :         1242 [         2          2          3 ] :       1.0000
shell       7 of total       9 pairs       1
                26     0.000000      0.000000     15.903130     15.903130   :           21 [         1          1          0 ] :       1.0000
shell       8 of total       9 pairs       4
                27   -14.292755      0.000000     -9.133284     16.961713   :         7560 [         0         18         18 ] :       1.0000
                28     0.000000    -14.292755     -9.133284     16.961713   :         7218 [        18          0         18 ] :       1.0000
                29     0.000000     14.292755     -9.133284     16.961713   :          802 [         2          0          2 ] :       1.0000
                30    14.292755      0.000000     -9.133284     16.961713   :          840 [         0          2          2 ] :       1.0000
shell       9 of total       9 pairs       4
                31    -7.146377      0.000000     15.903130     17.435030   :         7601 [         1          0         19 ] :       1.0000
                32     0.000000     -7.146377     15.903130     17.435030   :         7620 [         0          1         19 ] :       1.0000
                33     0.000000      7.146377     15.903130     17.435030   :          422 [         2          1          1 ] :       1.0000
                34     7.146377      0.000000     15.903130     17.435030   :          441 [         1          2          1 ] :       1.0000
center             center            number of pairs
  5 [O 2p-1]   1 [Cu 3d-2]        41
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000      4.566642      4.566642   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000      4.566642      8.480857   :         7980 [         0         19         19 ] :       1.0000
                 3     0.000000     -7.146377      4.566642      8.480857   :         7619 [        19          0         19 ] :       1.0000
                 4     0.000000      7.146377      4.566642      8.480857   :          401 [         1          0          1 ] :       1.0000
                 5     7.146377      0.000000      4.566642      8.480857   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189     -7.951565      9.421398   :         7999 [        19         19         19 ] :       1.0000
                 7    -3.573189      3.573189     -7.951565      9.421398   :          380 [         0         19          0 ] :       1.0000
                 8     3.573189     -3.573189     -7.951565      9.421398   :           19 [        19          0          0 ] :       1.0000
                 9     3.573189      3.573189     -7.951565      9.421398   :          400 [         0          0          1 ] :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377      4.566642     11.090340   :         7599 [        19         19         18 ] :       1.0000
                11    -7.146377      7.146377      4.566642     11.090340   :          381 [         1         19          0 ] :       1.0000
                12     7.146377     -7.146377      4.566642     11.090340   :           39 [        19          1          0 ] :       1.0000
                13     7.146377      7.146377      4.566642     11.090340   :          821 [         1          1          2 ] :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189     -7.951565     13.816807   :         7579 [        19         18         18 ] :       1.0000
                15   -10.719566      3.573189     -7.951565     13.816807   :         7960 [         0         18         19 ] :       1.0000
                16    -3.573189    -10.719566     -7.951565     13.816807   :         7598 [        18         19         18 ] :       1.0000
                17    -3.573189     10.719566     -7.951565     13.816807   :          781 [         1         19          1 ] :       1.0000
                18     3.573189    -10.719566     -7.951565     13.816807   :         7618 [        18          0         19 ] :       1.0000
                19     3.573189     10.719566     -7.951565     13.816807   :          801 [         1          0          2 ] :       1.0000
                20    10.719566     -3.573189     -7.951565     13.816807   :          439 [        19          1          1 ] :       1.0000
                21    10.719566      3.573189     -7.951565     13.816807   :          820 [         0          1          2 ] :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000      4.566642     15.004568   :         7560 [         0         18         18 ] :       1.0000
                23     0.000000    -14.292755      4.566642     15.004568   :         7218 [        18          0         18 ] :       1.0000
                24     0.000000     14.292755      4.566642     15.004568   :          802 [         2          0          2 ] :       1.0000
                25    14.292755      0.000000      4.566642     15.004568   :          840 [         0          2          2 ] :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377      4.566642     16.619499   :         7179 [        19         18         17 ] :       1.0000
                27   -14.292755      7.146377      4.566642     16.619499   :         7961 [         1         18         19 ] :       1.0000
                28    -7.146377    -14.292755      4.566642     16.619499   :         7198 [        18         19         17 ] :       1.0000
                29    -7.146377     14.292755      4.566642     16.619499   :          782 [         2         19          1 ] :       1.0000
                30     7.146377    -14.292755      4.566642     16.619499   :         7638 [        18          1         19 ] :       1.0000
                31     7.146377     14.292755      4.566642     16.619499   :         1222 [         2          1          3 ] :       1.0000
                32    14.292755     -7.146377      4.566642     16.619499   :          459 [        19          2          1 ] :       1.0000
                33    14.292755      7.146377      4.566642     16.619499   :         1241 [         1          2          3 ] :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566     -7.951565     17.118574   :         7178 [        18         18         17 ] :       1.0000
                35   -10.719566     10.719566     -7.951565     17.118574   :          361 [         1         18          0 ] :       1.0000
                36    10.719566    -10.719566     -7.951565     17.118574   :           38 [        18          1          0 ] :       1.0000
                37    10.719566     10.719566     -7.951565     17.118574   :         1221 [         1          1          3 ] :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189     17.084849     17.816493   :         7600 [         0          0         19 ] :       1.0000
                39    -3.573189      3.573189     17.084849     17.816493   :            1 [         1          0          0 ] :       1.0000
                40     3.573189     -3.573189     17.084849     17.816493   :           20 [         0          1          0 ] :       1.0000
                41     3.573189      3.573189     17.084849     17.816493   :          421 [         1          1          1 ] :       1.0000
center             center            number of pairs
  5 [O 2p-1]   2 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       2
                 1     0.000000     -3.573189      4.566642      5.798439   :            0 [         0          0          0 ] :       1.0000
                 2     0.000000      3.573189      4.566642      5.798439   :          401 [         1          0          1 ] :       1.0000
shell       2 of total      11 pairs       2
                 3    -3.573189      0.000000     -7.951565      8.717515   :          380 [         0         19          0 ] :       1.0000
                 4     3.573189      0.000000     -7.951565      8.717515   :          400 [         0          0          1 ] :       1.0000
shell       3 of total      11 pairs       4
                 5    -7.146377     -3.573189      4.566642      9.202859   :         7980 [         0         19         19 ] :       1.0000
                 6    -7.146377      3.573189      4.566642      9.202859   :          381 [         1         19          0 ] :       1.0000
                 7     7.146377     -3.573189      4.566642      9.202859   :          420 [         0          1          1 ] :       1.0000
                 8     7.146377      3.573189      4.566642      9.202859   :          821 [         1          1          2 ] :       1.0000
shell       4 of total      11 pairs       4
                 9    -3.573189     -7.146377     -7.951565     11.272346   :         7999 [        19         19         19 ] :       1.0000
                10    -3.573189      7.146377     -7.951565     11.272346   :          781 [         1         19          1 ] :       1.0000
                11     3.573189     -7.146377     -7.951565     11.272346   :           19 [        19          0          0 ] :       1.0000
                12     3.573189      7.146377     -7.951565     11.272346   :          801 [         1          0          2 ] :       1.0000
shell       5 of total      11 pairs       2
                13     0.000000    -10.719566      4.566642     11.651751   :         7619 [        19          0         19 ] :       1.0000
                14     0.000000     10.719566      4.566642     11.651751   :          802 [         2          0          2 ] :       1.0000
shell       6 of total      11 pairs       2
                15   -10.719566      0.000000     -7.951565     13.346778   :         7960 [         0         18         19 ] :       1.0000
                16    10.719566      0.000000     -7.951565     13.346778   :          820 [         0          1          2 ] :       1.0000
shell       7 of total      11 pairs       4
                17    -7.146377    -10.719566      4.566642     13.668724   :         7599 [        19         19         18 ] :       1.0000
                18    -7.146377     10.719566      4.566642     13.668724   :          782 [         2         19          1 ] :       1.0000
                19     7.146377    -10.719566      4.566642     13.668724   :           39 [        19          1          0 ] :       1.0000
                20     7.146377     10.719566      4.566642     13.668724   :         1222 [         2          1          3 ] :       1.0000
shell       8 of total      11 pairs       4
                21   -10.719566     -7.146377     -7.951565     15.139590   :         7579 [        19         18         18 ] :       1.0000
                22   -10.719566      7.146377     -7.951565     15.139590   :          361 [         1         18          0 ] :       1.0000
                23    10.719566     -7.146377     -7.951565     15.139590   :          439 [        19          1          1 ] :       1.0000
                24    10.719566      7.146377     -7.951565     15.139590   :         1221 [         1          1          3 ] :       1.0000
shell       9 of total      11 pairs       4
                25   -14.292755     -3.573189      4.566642     15.424161   :         7560 [         0         18         18 ] :       1.0000
                26   -14.292755      3.573189      4.566642     15.424161   :         7961 [         1         18         19 ] :       1.0000
                27    14.292755     -3.573189      4.566642     15.424161   :          840 [         0          2          2 ] :       1.0000
                28    14.292755      3.573189      4.566642     15.424161   :         1241 [         1          2          3 ] :       1.0000
shell      10 of total      11 pairs       4
                29    -3.573189    -14.292755     -7.951565     16.741502   :         7598 [        18         19         18 ] :       1.0000
                30    -3.573189     14.292755     -7.951565     16.741502   :         1182 [         2         19          2 ] :       1.0000
                31     3.573189    -14.292755     -7.951565     16.741502   :         7618 [        18          0         19 ] :       1.0000
                32     3.573189     14.292755     -7.951565     16.741502   :         1202 [         2          0          3 ] :       1.0000
shell      11 of total      11 pairs       2
                33    -3.573189      0.000000     17.084849     17.454505   :            1 [         1          0          0 ] :       1.0000
                34     3.573189      0.000000     17.084849     17.454505   :          421 [         1          1          1 ] :       1.0000
center             center            number of pairs
  5 [O 2p-1]   3 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       2
                 1    -3.573189      0.000000      4.566642      5.798439   :         7980 [         0         19         19 ] :       1.0000
                 2     3.573189      0.000000      4.566642      5.798439   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      11 pairs       2
                 3     0.000000     -3.573189     -7.951565      8.717515   :         7999 [        19         19         19 ] :       1.0000
                 4     0.000000      3.573189     -7.951565      8.717515   :          380 [         0         19          0 ] :       1.0000
shell       3 of total      11 pairs       4
                 5    -3.573189     -7.146377      4.566642      9.202859   :         7599 [        19         19         18 ] :       1.0000
                 6    -3.573189      7.146377      4.566642      9.202859   :          381 [         1         19          0 ] :       1.0000
                 7     3.573189     -7.146377      4.566642      9.202859   :         7619 [        19          0         19 ] :       1.0000
                 8     3.573189      7.146377      4.566642      9.202859   :          401 [         1          0          1 ] :       1.0000
shell       4 of total      11 pairs       4
                 9    -7.146377     -3.573189     -7.951565     11.272346   :         7579 [        19         18         18 ] :       1.0000
                10    -7.146377      3.573189     -7.951565     11.272346   :         7960 [         0         18         19 ] :       1.0000
                11     7.146377     -3.573189     -7.951565     11.272346   :           19 [        19          0          0 ] :       1.0000
                12     7.146377      3.573189     -7.951565     11.272346   :          400 [         0          0          1 ] :       1.0000
shell       5 of total      11 pairs       2
                13   -10.719566      0.000000      4.566642     11.651751   :         7560 [         0         18         18 ] :       1.0000
                14    10.719566      0.000000      4.566642     11.651751   :          420 [         0          1          1 ] :       1.0000
shell       6 of total      11 pairs       2
                15    -0.000000    -10.719566     -7.951565     13.346778   :         7598 [        18         19         18 ] :       1.0000
                16     0.000000     10.719566     -7.951565     13.346778   :          781 [         1         19          1 ] :       1.0000
shell       7 of total      11 pairs       4
                17   -10.719566     -7.146377      4.566642     13.668724   :         7179 [        19         18         17 ] :       1.0000
                18   -10.719566      7.146377      4.566642     13.668724   :         7961 [         1         18         19 ] :       1.0000
                19    10.719566     -7.146377      4.566642     13.668724   :           39 [        19          1          0 ] :       1.0000
                20    10.719566      7.146377      4.566642     13.668724   :          821 [         1          1          2 ] :       1.0000
shell       8 of total      11 pairs       4
                21    -7.146377    -10.719566     -7.951565     15.139590   :         7178 [        18         18         17 ] :       1.0000
                22    -7.146377     10.719566     -7.951565     15.139590   :          361 [         1         18          0 ] :       1.0000
                23     7.146377    -10.719566     -7.951565     15.139590   :         7618 [        18          0         19 ] :       1.0000
                24     7.146377     10.719566     -7.951565     15.139590   :          801 [         1          0          2 ] :       1.0000
shell       9 of total      11 pairs       4
                25    -3.573189    -14.292755      4.566642     15.424161   :         7198 [        18         19         17 ] :       1.0000
                26    -3.573189     14.292755      4.566642     15.424161   :          782 [         2         19          1 ] :       1.0000
                27     3.573189    -14.292755      4.566642     15.424161   :         7218 [        18          0         18 ] :       1.0000
                28     3.573189     14.292755      4.566642     15.424161   :          802 [         2          0          2 ] :       1.0000
shell      10 of total      11 pairs       4
                29   -14.292755     -3.573189     -7.951565     16.741502   :         7159 [        19         17         17 ] :       1.0000
                30   -14.292755      3.573189     -7.951565     16.741502   :         7540 [         0         17         18 ] :       1.0000
                31    14.292755     -3.573189     -7.951565     16.741502   :          439 [        19          1          1 ] :       1.0000
                32    14.292755      3.573189     -7.951565     16.741502   :          820 [         0          1          2 ] :       1.0000
shell      11 of total      11 pairs       2
                33     0.000000     -3.573189     17.084849     17.454505   :         7600 [         0          0         19 ] :       1.0000
                34     0.000000      3.573189     17.084849     17.454505   :            1 [         1          0          0 ] :       1.0000
center             center            number of pairs
  5 [O 2p-1]   4 [O 2p-1]        34
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       9
shell       1 of total       9 pairs       4
                 1    -3.573189     -3.573189     -3.384923      6.082192   :         7999 [        19         19         19 ] :       1.0000
                 2    -3.573189      3.573189     -3.384923      6.082192   :          380 [         0         19          0 ] :       1.0000
                 3     3.573189     -3.573189     -3.384923      6.082192   :           19 [        19          0          0 ] :       1.0000
                 4     3.573189      3.573189     -3.384923      6.082192   :          400 [         0          0          1 ] :       1.0000
shell       2 of total       9 pairs       1
                 5     0.000000      0.000000      9.133284      9.133284   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       9 pairs       4
                 6    -7.146377      0.000000      9.133284     11.596878   :         7980 [         0         19         19 ] :       1.0000
                 7     0.000000     -7.146377      9.133284     11.596878   :         7619 [        19          0         19 ] :       1.0000
                 8     0.000000      7.146377      9.133284     11.596878   :          401 [         1          0          1 ] :       1.0000
                 9     7.146377      0.000000      9.133284     11.596878   :          420 [         0          1          1 ] :       1.0000
shell       4 of total       9 pairs       8
                10   -10.719566     -3.573189     -3.384923     11.795528   :         7579 [        19         18         18 ] :       1.0000
                11   -10.719566      3.573189     -3.384923     11.795528   :         7960 [         0         18         19 ] :       1.0000
                12    -3.573189    -10.719566     -3.384923     11.795528   :         7598 [        18         19         18 ] :       1.0000
                13    -3.573189     10.719566     -3.384923     11.795528   :          781 [         1         19          1 ] :       1.0000
                14     3.573189    -10.719566     -3.384923     11.795528   :         7618 [        18          0         19 ] :       1.0000
                15     3.573189     10.719566     -3.384923     11.795528   :          801 [         1          0          2 ] :       1.0000
                16    10.719566     -3.573189     -3.384923     11.795528   :          439 [        19          1          1 ] :       1.0000
                17    10.719566      3.573189     -3.384923     11.795528   :          820 [         0          1          2 ] :       1.0000
shell       5 of total       9 pairs       4
                18    -7.146377     -7.146377      9.133284     13.621978   :         7599 [        19         19         18 ] :       1.0000
                19    -7.146377      7.146377      9.133284     13.621978   :          381 [         1         19          0 ] :       1.0000
                20     7.146377     -7.146377      9.133284     13.621978   :           39 [        19          1          0 ] :       1.0000
                21     7.146377      7.146377      9.133284     13.621978   :          821 [         1          1          2 ] :       1.0000
shell       6 of total       9 pairs       4
                22   -10.719566    -10.719566     -3.384923     15.533058   :         7178 [        18         18         17 ] :       1.0000
                23   -10.719566     10.719566     -3.384923     15.533058   :          361 [         1         18          0 ] :       1.0000
                24    10.719566    -10.719566     -3.384923     15.533058   :           38 [        18          1          0 ] :       1.0000
                25    10.719566     10.719566     -3.384923     15.533058   :         1221 [         1          1          3 ] :       1.0000
shell       7 of total       9 pairs       1
                26     0.000000      0.000000    -15.903130     15.903130   :          399 [        19         19          0 ] :       1.0000
shell       8 of total       9 pairs       4
                27   -14.292755      0.000000      9.133284     16.961713   :         7560 [         0         18         18 ] :       1.0000
                28     0.000000    -14.292755      9.133284     16.961713   :         7218 [        18          0         18 ] :       1.0000
                29     0.000000     14.292755      9.133284     16.961713   :          802 [         2          0          2 ] :       1.0000
                30    14.292755      0.000000      9.133284     16.961713   :          840 [         0          2          2 ] :       1.0000
shell       9 of total       9 pairs       4
                31    -7.146377      0.000000    -15.903130     17.435030   :         7979 [        19         18         19 ] :       1.0000
                32     0.000000     -7.146377    -15.903130     17.435030   :         7998 [        18         19         19 ] :       1.0000
                33     0.000000      7.146377    -15.903130     17.435030   :          780 [         0         19          1 ] :       1.0000
                34     7.146377      0.000000    -15.903130     17.435030   :          419 [        19          0          1 ] :       1.0000
center             center            number of pairs
  5 [O 2p-1]   5 [O 2p-1]        45
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :         7980 [         0         19         19 ] :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :         7619 [        19          0         19 ] :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :          401 [         1          0          1 ] :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :          420 [         0          1          1 ] :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :         7599 [        19         19         18 ] :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :          381 [         1         19          0 ] :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :           39 [        19          1          0 ] :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :          821 [         1          1          2 ] :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :         7999 [        19         19         19 ] :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :         7600 [         0          0         19 ] :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :          380 [         0         19          0 ] :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :            1 [         1          0          0 ] :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :           19 [        19          0          0 ] :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :           20 [         0          1          0 ] :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :          400 [         0          0          1 ] :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :          421 [         1          1          1 ] :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :         7560 [         0         18         18 ] :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :         7218 [        18          0         18 ] :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :          802 [         2          0          2 ] :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :          840 [         0          2          2 ] :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :         7179 [        19         18         17 ] :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :         7961 [         1         18         19 ] :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :         7198 [        18         19         17 ] :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :          782 [         2         19          1 ] :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :         7638 [        18          1         19 ] :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :         1222 [         2          1          3 ] :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :          459 [        19          2          1 ] :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :         1241 [         1          2          3 ] :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :         7579 [        19         18         18 ] :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :         7580 [         0         19         18 ] :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :         7960 [         0         18         19 ] :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :         7981 [         1         19         19 ] :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :         7598 [        18         19         18 ] :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :         7219 [        19          0         18 ] :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :          781 [         1         19          1 ] :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :          402 [         2          0          1 ] :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :         7618 [        18          0         19 ] :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :         7639 [        19          1         19 ] :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :          801 [         1          0          2 ] :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :          822 [         2          1          2 ] :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :          439 [        19          1          1 ] :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :          440 [         0          2          1 ] :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :          820 [         0          1          2 ] :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :          841 [         1          2          2 ] :       1.0000
