:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 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 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 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 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4096 0.0330 1.9981 1.9986 1.9984 0.5212 0.4248 0.5002 0.3747 0.5886 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: 1.9961 -3.9858 5.8434 -2.0891 0.0505 -0.5892 0.0050 -0.5812 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: 0.0908 0.3485 0.1517 0.3664 2.3591 0.6601 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11358 -1.22363 0.18990 -1.30347 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3785 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6209 4.9492 -0.4328 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2947 0.4584 0.3628 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92104 9.28250 1.90367 3.01737 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3374 1.3162 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7080 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6074 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40967 -0.22431 -0.76321 3.17288 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636541 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 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: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 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: 0.0156 0.3884 3.8930 0.4116 0.0114 0.6098 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48238 -0.60764 -1.50671 1.02433 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.922756 :SUM : SUM OF EIGENVALUES = -85.015772594 :XSUM : SUM OF EIGENVALUES = -118.387900409