:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00118: 118 0.476340 0.519352 1.00000000 :BAN00119: 119 0.492515 0.531036 1.00000000 :BAN00120: 120 0.492515 0.531036 1.00000000 :BAN00121: 121 0.506095 0.564877 1.00000000 :BAN00122: 122 0.506095 0.564877 1.00000000 :BAN00123: 123 0.525734 0.572496 1.00000000 :BAN00124: 124 0.525734 0.572496 1.00000000 :BAN00125: 125 0.530323 0.604629 0.99581775 :BAN00126: 126 0.530323 0.604629 0.99581742 :BAN00127: 127 0.586582 0.628875 0.50418426 :BAN00128: 128 0.586582 0.628875 0.50418057 :BAN00129: 129 0.592703 0.641581 0.00000000 :BAN00130: 130 0.592703 0.641581 0.00000000 :BAN00131: 131 0.596866 0.658324 0.00000000 :BAN00132: 132 0.596866 0.658324 0.00000000 :BAN00133: 133 0.617260 0.685791 0.00000000 Energy to separate low and high energystates: -0.22758 :NOE : NUMBER OF ELECTRONS = 127.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.59253 :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 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.636768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0443 5.4095 0.7568 3.4239 1.8595 3.7247 0.0000 0.1493 0.1676 0.1438 0.2961 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 -2.6969 5.1077 -0.8994 0.0059 -0.4719 0.0030 -0.4750 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: 0.0922 0.2111 0.3019 0.2688 0.7509 0.4191 3.4209 0.5561 :VZZ001: EFG INSIDE SPHERE 1 = 2.524535 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 16.631604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.4796 6.5796 7.5426 0.0215 2.1926 4.3870 0.0000 1.5580 1.5642 1.4614 2.9590 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 -6.3192 6.0140 -3.6546 0.0271 -0.5031 0.0075 -0.5277 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: 0.4651 0.1898 0.5656 0.3485 7.5155 0.4642 0.0141 0.3854 :VZZ002: EFG INSIDE SPHERE 2 = -1.208400 UP TO R = 2.47000 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 17.232217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.7846 6.5766 9.8647 0.0054 2.1452 4.4314 0.0000 1.9677 1.9649 1.9783 3.9537 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: 0.0113 -0.6507 6.0056 -6.3042 9.8036 -0.4577 0.0008 -0.6881 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: 0.7734 0.1775 0.5711 0.4349 0.0610 0.3886 0.0046 0.4378 :VZZ003: EFG INSIDE SPHERE 3 = 9.068940 UP TO R = 2.19000 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.31030 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 17.252183 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 0.7808 6.5871 9.8735 0.0090 2.2385 2.1254 2.2233 1.9788 1.9718 1.9788 1.9692 1.9748 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: 0.0087 -0.6145 6.0037 -6.3203 9.7966 -0.4728 0.0007 -0.7734 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: 0.7721 0.1458 0.5834 0.3973 0.0768 0.3739 0.0082 0.4439 VXX VYY VZZ UP TO R :VZZ004: -8.41966 13.42298 -5.00332 2.190 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 127.000000 :SUM : SUM OF EIGENVALUES = -247.164174328