:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5




:POS001: AT.NR.  -1 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY =  2

       LMMAX 16
       LM=   0 0  2 0  2 2 -2 2  4 0  4 2 -4 2  4 4 -4 4  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     0.100305
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL001: 0.0000 0.0000 0.1003 0.0000 0.0000 0.0000 0.0000 0.0124 0.0230 0.0190 0.0217 0.0243
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0014 -0.1607    0.0000 10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH001:  0.0000 10.0000    0.0000 10.0000    0.0989  0.4852    0.0000 10.0000

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ001:            -0.02208    -0.04264    -0.15105     0.17313       2.500




:POS002: AT.NR.  -2 POSITION = 0.18820 0.35520 0.00000  MULTIPLICITY =  4

       LMMAX 28
       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6

:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =     0.000000
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ002:             0.00000     0.00000     0.00000     0.00000       2.270

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =       1.757576