:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
 
 
 
 
:POS001: AT.NR.  -1 POSITION = 0.50000 0.00000 0.25000  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 =    13.235581
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL001: 0.3672 6.4187 6.4120 0.0294 2.1165 4.3023 0.0000 1.2815 1.3695 1.1432 2.6177 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:  0.0854 -0.3385    6.0616 -3.2922    0.0652 -0.3395    0.0067 -0.5852
        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:  0.2818  0.2052    0.3571  0.3151    6.3468  0.4310    0.0229  0.3350
:VZZ001: EFG INSIDE SPHERE   1 =     1.525951      UP TO R =   2.39000
 
 
 
 
:POS002: AT.NR.  -2 POSITION = 0.00000 0.00000 0.63350  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 =    12.650143
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL002: 1.1508 1.465010.0200 0.0120 0.4779 0.9870 0.0000 2.0063 2.0057 2.0053 4.0026 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:  1.0839 -0.2975    0.0086 -0.5081    9.9538 -2.0779    0.0004 -2.2752
        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:  0.0668  0.3181    1.4564  0.2766    0.0664  0.4197    0.0116  0.4542
:VZZ002: EFG INSIDE SPHERE   2 =     2.393803      UP TO R =   2.08000
 
 
 
 
:POS003: AT.NR.  -3 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY =  1
 
       LMMAX  6
       LM=   0 0  2 0  4 0  4 4  6 0  6 4
 
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =     8.265448
:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL003: 2.0545 5.9177 0.2824 0.0094 1.9741 3.9436 0.0000 0.0496 0.0600 0.0399 0.1329 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:  1.9873 -2.5039    5.8219 -1.1146    0.0087 -0.2926    0.0008 -0.3124
        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:  0.0672  0.2225    0.0958  0.2819    0.2737  0.3611    0.0086  0.3474
:VZZ003: EFG INSIDE SPHERE   3 =    -1.227698      UP TO R =   2.50000
 
:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      68.000000
 
:SUM  : SUM OF EIGENVALUES =         -85.633703871