:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
 
 
 
 
:POS001: AT.NR.  -1 POSITION = 0.75000 0.25000 0.50000  MULTIPLICITY =  2
 
       LMMAX  8
       LM=   0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
 
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    13.208026
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL001: 0.3735 6.4017 6.3991 0.0264 2.1127 4.2891 0.0000 1.4081 1.3523 1.1670 2.4715 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
:EPL001:  0.0785 -0.4871    6.0566 -3.4686    0.0579 -0.4844    0.0059 -0.6934
        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:  0.2950  0.0540    0.3452  0.1598    6.3412  0.2642    0.0206  0.1751
:VZZ001: EFG INSIDE SPHERE   1 =    -0.015450      UP TO R =   2.42000
 
 
 
 
:POS002: AT.NR.  -2 POSITION = 0.25000 0.25000 0.29766  MULTIPLICITY =  2
 
       LMMAX 10
       LM=   0 0  1 0  2 0  3 0  4 0  4 4  5 0  5 4  6 0  6 4
 
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    12.804925
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL002: 1.2005 1.571710.0193 0.0110 0.5341 1.0377 0.0000 2.0053 2.0060 2.0045 4.0035 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:  1.1463 -0.4474    0.0057 -0.7009    9.9623 -2.2405    0.0003 -2.4614
        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:  0.0541  0.1046    1.5661  0.1264    0.0570  0.2533    0.0107  0.2863
:VZZ002: EFG INSIDE SPHERE   2 =    -2.461146      UP TO R =   2.14000
 
 
 
 
:POS003: AT.NR.  -3 POSITION = 0.25000 0.25000 0.85327  MULTIPLICITY =  2
 
       LMMAX 10
       LM=   0 0  1 0  2 0  3 0  4 0  4 4  5 0  5 4  6 0  6 4
 
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =     8.248752
:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL003: 2.1162 6.0842 0.0405 0.0065 2.0345 4.0498 0.0000 0.0096 0.0124 0.0043 0.0142 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
:EPL003:  2.0063 -3.4826    5.9729 -1.4307    0.0036 -0.4602    0.0008 -0.4925
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH003:  0.1099  0.1093    0.1114  0.1596    0.0367  0.1763    0.0057  0.1811
:VZZ003: EFG INSIDE SPHERE   3 =    -0.629425      UP TO R =   2.50000
 
:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      76.000000
 
:SUM  : SUM OF EIGENVALUES =        -114.890369969