:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00118: 118 0.477325 0.520578 1.00000000 :BAN00119: 119 0.493697 0.532339 1.00000000 :BAN00120: 120 0.493698 0.532339 1.00000000 :BAN00121: 121 0.507407 0.566244 1.00000000 :BAN00122: 122 0.507407 0.566244 1.00000000 :BAN00123: 123 0.526698 0.574050 1.00000000 :BAN00124: 124 0.526698 0.574050 1.00000000 :BAN00125: 125 0.531435 0.606060 0.99588747 :BAN00126: 126 0.531435 0.606060 0.99588715 :BAN00127: 127 0.587907 0.630615 0.50411446 :BAN00128: 128 0.587907 0.630615 0.50411092 :BAN00129: 129 0.594107 0.643198 0.00000000 :BAN00130: 130 0.594107 0.643198 0.00000000 :BAN00131: 131 0.598457 0.660100 0.00000000 :BAN00132: 132 0.598457 0.660100 0.00000000 :BAN00133: 133 0.618974 0.687988 0.00000000 Energy to separate low and high energystates: -0.22634 :NLDA : NUMBER OF ELECTRONS = 127.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.59407 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :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 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :NOE : NUMBER OF ELECTRONS = 127.000 :FER : F E R M I - ENERGY = 0.59428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.034988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0441 5.4081 0.7679 3.8128 2.0431 4.0993 0.0000 0.1480 0.1760 0.1437 0.3168 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: 1.9521 -2.6953 5.1069 -0.8980 0.0060 -0.4703 0.0031 -0.4733 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: 0.0920 0.2663 0.3012 0.2886 0.7619 0.4008 3.8097 0.5904 :VZZ001: EFG INSIDE SPHERE 1 = -3.240520 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 16.736750 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.4804 6.5692 7.6575 0.0215 1.1883 2.4017 0.0000 1.5997 1.5730 1.4863 3.0232 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: 2.0147 -6.3185 6.0143 -3.6543 0.0275 -0.5015 0.0076 -0.5264 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: 0.4657 0.2268 0.5549 0.3448 7.6299 0.3999 0.0139 0.3880 :VZZ002: EFG INSIDE SPHERE 2 = -1.651091 UP TO R = 2.47000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 17.181246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.7780 6.5371 9.8599 0.0054 1.1500 2.4042 0.0000 2.0033 2.0129 1.9985 4.0018 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: 0.0115 -0.6496 6.0057 -6.3029 9.8036 -0.4565 0.0008 -0.6875 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: 0.7666 0.2582 0.5314 0.4167 0.0563 0.3830 0.0045 0.4397 :VZZ003: EFG INSIDE SPHERE 3 = 6.281823 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 17.225910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 0.7742 6.5679 9.8732 0.0088 1.2388 1.1255 1.2180 2.0054 2.0045 2.0003 2.0128 2.0018 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: 0.0088 -0.6133 6.0038 -6.3183 9.7965 -0.4709 0.0007 -0.7737 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: 0.7654 0.2085 0.5641 0.3944 0.0767 0.3723 0.0081 0.4026 VXX VYY VZZ UP TO R :VZZ004: -8.63284 12.68978 -4.05694 2.190 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 127.000000 :SUM : SUM OF EIGENVALUES = -493.572202145