:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00132: 132 0.539788 0.585129 1.00000000 :BAN00133: 133 0.553458 0.594495 1.00000000 :BAN00134: 134 0.553458 0.594496 1.00000000 :BAN00135: 135 0.558714 0.629904 0.98727739 :BAN00136: 136 0.558714 0.629905 0.98727566 :BAN00137: 137 0.603033 0.643414 0.74190437 :BAN00138: 138 0.603033 0.643414 0.74190146 :BAN00139: 139 0.609000 0.671416 0.20679384 :BAN00140: 140 0.609000 0.671416 0.20679279 :BAN00141: 141 0.615161 0.681020 0.06402747 :BAN00142: 142 0.615161 0.681020 0.06402700 :BAN00143: 143 0.643712 0.705764 0.00000000 :BAN00144: 144 0.643712 0.705764 0.00000000 :BAN00145: 145 0.675829 0.716037 0.00000000 :BAN00146: 146 0.675829 0.716037 0.00000000 :BAN00147: 147 0.683363 0.752895 0.00000000 Energy to separate low and high energystates: -0.19972 :NLDA : NUMBER OF ELECTRONS = 138.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61794 :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 = 138.000 :FER : F E R M I - ENERGY = 0.61471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 23.199827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0533 5.456610.6849 5.0032 2.0046 4.0300 0.0000 1.1377 1.1578 1.1319 2.2797 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: 1.9594 -2.7630 5.1684 -0.8863 10.0036 -7.0258 0.0026 -0.4567 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: 0.0939 0.3023 0.2881 0.3128 0.6813 0.4211 5.0006 0.6096 :VZZ001: EFG INSIDE SPHERE 1 = -3.785367 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 16.661070 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.4776 6.5600 7.5947 0.0214 1.1849 2.3968 0.0000 1.5832 1.5606 1.4747 3.0013 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: 2.0145 -6.2904 6.0140 -3.6261 0.0275 -0.4809 0.0077 -0.5096 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: 0.4631 0.2577 0.5460 0.3679 7.5671 0.4232 0.0137 0.4146 :VZZ002: EFG INSIDE SPHERE 2 = -1.484849 UP TO R = 2.46000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 17.164371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.7741 6.5222 9.8625 0.0049 1.1460 2.3950 0.0000 2.0047 2.0126 1.9996 4.0045 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: 0.0104 -0.6204 6.0050 -6.2798 9.8088 -0.4339 0.0007 -0.7020 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: 0.7636 0.2919 0.5172 0.4269 0.0537 0.4170 0.0041 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = 6.279707 UP TO R = 2.18000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 17.214768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 0.7685 6.5605 9.8755 0.0086 1.2347 1.1244 1.2172 2.0072 2.0048 2.0002 2.0135 2.0025 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: 0.0083 -0.5817 6.0035 -6.2971 9.8001 -0.4508 0.0007 -0.7792 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: 0.7602 0.2432 0.5570 0.4192 0.0754 0.3983 0.0079 0.4252 VXX VYY VZZ UP TO R :VZZ004: -8.38740 12.71256 -4.32516 2.180 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 138.000000 :SUM : SUM OF EIGENVALUES = -627.607686693