:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200539 0.240746 2.00000000 :BAN00039: 39 0.215460 0.297454 2.00000000 :BAN00040: 40 0.234323 0.297454 2.00000000 :BAN00041: 41 0.267021 0.324296 2.00000000 :BAN00042: 42 0.298157 0.357486 2.00000000 :BAN00043: 43 0.304850 0.394789 2.00000000 :BAN00044: 44 0.304850 0.399491 2.00000000 :BAN00045: 45 0.357362 0.422383 1.93174110 :BAN00046: 46 0.358557 0.422383 1.90217400 :BAN00047: 47 0.379048 0.521247 0.08622585 :BAN00048: 48 0.379048 0.534043 0.07985905 :BAN00049: 49 0.464314 0.625461 0.00000000 :BAN00050: 50 0.464314 0.625461 0.00000000 :BAN00051: 51 0.662048 0.781320 0.00000000 :BAN00052: 52 0.678183 0.807554 0.00000000 :BAN00053: 53 0.712913 0.835182 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 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 = 0.25000 0.75000 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 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1891 0.0269 2.1228 4.3116 0.0000 1.3071 1.2687 1.1710 2.4423 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: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 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: 0.3064 0.1843 0.3707 0.2145 6.1148 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.718493 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 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: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0059 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: 0.0787 0.1973 1.5999 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.748019 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 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: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0810 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: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.811595 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496629 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 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: 1.9700 -1.2932 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 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: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617141 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164025442