:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.085237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1977 6.1972 7.6514 0.0318 2.0646 4.1322 0.0000 1.8298 3.1450 2.6767 0.0000 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: 0.0374 -0.6802 6.0084 -4.0370 0.0600 -0.6018 0.0050 -0.6018 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: 0.1603 0.2435 0.1885 0.3295 7.5914 0.4974 0.0266 0.4531 :VZZ001: EFG INSIDE SPHERE 1 = -0.507362 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.085796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1976 6.1970 7.6519 0.0318 2.0647 4.1323 0.0000 1.8296 3.1449 2.6771 0.0000 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: 0.0374 -0.6802 6.0084 -4.0370 0.0601 -0.6019 0.0050 -0.6018 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: 0.1601 0.2434 0.1886 0.3295 7.5919 0.4973 0.0266 0.4531 :VZZ002: EFG INSIDE SPHERE 2 = -0.506977 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.755837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9376 5.2837 0.3699 0.1551 1.7592 3.5249 0.0000 0.0759 0.1643 0.1298 0.0000 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: 1.8914 -1.6171 4.9856 -0.4272 0.0147 -0.6205 0.0047 -0.6032 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: 0.0468 0.3789 0.2982 0.4102 0.3552 0.4287 0.1503 0.4732 :VZZ003: EFG INSIDE SPHERE 3 = 3.885801 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.466695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6688 3.7721 0.0197 0.0042 1.2919 1.2210 1.2591 0.0040 0.0040 0.0041 0.0031 0.0043 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: 1.6336 -0.6401 0.0318 -0.5419 0.0030 -0.9360 0.0010 -1.6654 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: 0.0354 0.4561 3.7401 0.4148 0.0168 0.4763 0.0040 0.4421 QXX QXY QYY QZZ UP TO R :VZZ004: -2.91208 -5.18739 3.07774 -0.16566 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.000000 :SUM : SUM OF EIGENVALUES = -46.395624528