: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 =    13.149109
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL001: 0.3632 6.3771 6.3774 0.0247 2.1003 4.2768 0.0000 1.3657 1.3541 1.1253 2.5323 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:  0.0783 -0.2297    6.0558 -3.2136    0.0609 -0.2241    0.0060 -0.4298
        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:  0.2849  0.3155    0.3212  0.4101    6.3167  0.5192    0.0187  0.4203
:VZZ001: EFG INSIDE SPHERE   1 =    -0.336064      UP TO R =   2.40000
 
 
 
 
:POS002: AT.NR.  -2 POSITION = 0.25000 0.25000 0.65120  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 =    12.782270
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL002: 1.1982 1.548610.0216 0.0117 0.5260 1.0226 0.0000 2.0043 2.0068 2.0055 4.0048 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:  1.1391 -0.1898    0.0088 -0.4515    9.9615 -1.9819    0.0004 -1.7955
        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:  0.0591  0.3788    1.5398  0.3834    0.0601  0.5073    0.0113  0.5379
:VZZ002: EFG INSIDE SPHERE   2 =    -2.793155      UP TO R =   2.13000
 
 
 
 
:POS003: AT.NR.  -3 POSITION = 0.75000 0.25000 0.00000  MULTIPLICITY =  2
 
       LMMAX  8
       LM=   0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
 
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =     6.421862
:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL003: 1.8626 4.4969 0.0451 0.0128 1.4825 3.0143 0.0000 0.0041 0.0138 0.0055 0.0218 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:  1.8573 -0.7187    0.1717 -0.6050    0.0299 -0.6788    0.0089 -0.7131
        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:  0.0054  0.3586    4.3252  0.3372    0.0152  0.3593    0.0038  0.3490
:VZZ003: EFG INSIDE SPHERE   3 =     1.149077      UP TO R =   2.09000
 
 
 
 
:POS004: AT.NR.  -4 POSITION = 0.25000 0.25000 0.14154  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
 
:CHA004: TOTAL CHARGE INSIDE SPHERE   4 =     7.495455
:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL004: 1.8996 5.0465 0.3808 0.1615 1.6811 3.3654 0.0000 0.0462 0.0499 0.0955 0.1894 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
:EPL004:  1.8525 -1.7269    4.7759 -0.5423    0.0201 -0.5820    0.0061 -0.6101
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH004:  0.0472  0.3083    0.2706  0.3527    0.3608  0.3360    0.1553  0.3930
:VZZ004: EFG INSIDE SPHERE   4 =     2.122320      UP TO R =   2.36000
 
:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      92.000000
 
:SUM  : SUM OF EIGENVALUES =         -80.685505175