:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445750 0.492846 2.00000000 :BAN00023: 23 0.448461 0.498418 2.00000000 :BAN00024: 24 0.470470 0.514714 2.00000000 :BAN00025: 25 0.481101 0.559235 2.00000000 :BAN00026: 26 0.496337 0.560088 2.00000000 :BAN00027: 27 0.520437 0.587599 2.00000000 :BAN00028: 28 0.539614 0.611133 2.00000000 :BAN00029: 29 0.549322 0.630245 2.00000000 :BAN00030: 30 0.560659 0.632694 2.00000000 :BAN00031: 31 0.570332 0.676959 2.00000000 :BAN00032: 32 0.612757 0.862381 1.00000000 :BAN00033: 33 0.776790 0.933449 0.00000000 :BAN00034: 34 0.876811 0.937990 0.00000000 :BAN00035: 35 0.908826 0.941000 0.00000000 :BAN00036: 36 0.938647 0.956194 0.00000000 :BAN00037: 37 0.939913 0.959862 0.00000000 Energy to separate low and high energystates: 0.09729 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21114 :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 = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 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 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.043610 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2009 6.1761 8.6400 0.0217 2.0268 4.1493 0.0000 1.8474 1.8572 1.2659 3.6694 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: 0.0305 -0.6594 6.0035 -4.4236 0.0474 -0.5778 0.0037 -0.5842 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: 0.1704 0.3333 0.1727 0.4748 8.5925 0.5149 0.0179 0.4843 :VZZ001: EFG INSIDE SPHERE 1 = -13.459576 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3201 0.1414 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1225 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: 1.8446 -1.6096 4.7586 -0.4189 0.0122 -0.5452 0.0037 -0.5253 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: 0.0420 0.4610 0.2722 0.4731 0.3079 0.4588 0.1377 0.4754 :VZZ002: EFG INSIDE SPHERE 2 = -17.535648 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.418090 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7634 0.0190 0.0044 1.2015 1.2997 1.2622 0.0026 0.0051 0.0048 0.0048 0.0017 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: 1.5957 -0.6230 0.0341 -0.5155 0.0029 -0.8919 0.0005 -1.7435 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: 0.0340 0.5393 3.7293 0.4554 0.0162 0.5265 0.0039 0.4709 VXX VYY VZZ UP TO R :VZZ003: 4.88680 -3.98634 -0.90047 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305257 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6597 0.0061 0.0009 1.2557 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 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: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5531 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: 0.0146 0.4939 3.6193 0.4694 0.0032 0.5073 0.0004 0.5030 :VZZ004: EFG INSIDE SPHERE 4 = -2.903331 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001071 :SUM : SUM OF EIGENVALUES = -27.157978333