SUMPARA running from 11 input files Summing 11 SCF Files: SCF: DOING PROCESSOR FILE: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.210061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.2101 0.0000 0.0000 0.0000 0.0000 0.0245 0.0505 0.0366 0.0458 0.0526 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: 0.0000 10.0000 0.0000 10.0000 0.0036 -0.1032 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.2065 0.4864 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.04651 -0.05554 -0.31014 0.35665 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 3.759259 SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.353044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.3530 0.0000 0.0000 0.0000 0.0000 0.0396 0.0843 0.0638 0.0763 0.0890 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: 0.0000 10.0000 0.0000 10.0000 0.0063 -0.0966 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.3468 0.4847 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.08905 -0.11534 -0.59457 0.68362 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 6.395623 SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.355762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.3558 0.0000 0.0000 0.0000 0.0000 0.0406 0.0831 0.0659 0.0768 0.0893 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: 0.0000 10.0000 0.0000 10.0000 0.0060 -0.1062 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.3498 0.4847 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.11847 -0.10066 -0.54488 0.66335 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 6.405387 SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.332117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.3321 0.0000 0.0000 0.0000 0.0000 0.0383 0.0774 0.0616 0.0716 0.0832 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: 0.0000 10.0000 0.0000 10.0000 0.0053 -0.1181 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.3268 0.4846 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.10651 -0.11003 -0.50474 0.61125 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 5.956229 SCF: DOING PROCESSOR FILE: 5 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.359388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.3594 0.0000 0.0000 0.0000 0.0000 0.0417 0.0828 0.0680 0.0774 0.0894 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: 0.0000 10.0000 0.0000 10.0000 0.0054 -0.1338 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.3540 0.4844 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.12441 -0.13490 -0.54508 0.66949 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 6.405387 SCF: DOING PROCESSOR FILE: 6 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.359909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.3599 0.0000 0.0000 0.0000 0.0000 0.0426 0.0797 0.0695 0.0780 0.0901 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: 0.0000 10.0000 0.0000 10.0000 0.0051 -0.1497 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.3548 0.4836 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.13031 -0.12537 -0.44146 0.57177 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 6.395623 SCF: DOING PROCESSOR FILE: 7 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.334678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.3347 0.0000 0.0000 0.0000 0.0000 0.0392 0.0728 0.0654 0.0730 0.0843 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: 0.0000 10.0000 0.0000 10.0000 0.0045 -0.1640 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.3301 0.4821 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.11655 -0.13321 -0.39368 0.51023 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 5.975758 SCF: DOING PROCESSOR FILE: 8 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.364174 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.3642 0.0000 0.0000 0.0000 0.0000 0.0454 0.0786 0.0709 0.0794 0.0899 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: 0.0000 10.0000 0.0000 10.0000 0.0046 -0.1802 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.3596 0.4838 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.07936 -0.13673 -0.40288 0.48224 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 6.385859 SCF: DOING PROCESSOR FILE: 9 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.361146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.3611 0.0000 0.0000 0.0000 0.0000 0.0437 0.0761 0.0712 0.0795 0.0906 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: 0.0000 10.0000 0.0000 10.0000 0.0045 -0.1898 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.3567 0.4819 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.08397 -0.14956 -0.36326 0.44724 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 6.395623 SCF: DOING PROCESSOR FILE: 10 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.217275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.2173 0.0000 0.0000 0.0000 0.0000 0.0261 0.0438 0.0429 0.0486 0.0559 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: 0.0000 10.0000 0.0000 10.0000 0.0026 -0.2021 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.2147 0.4800 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.05001 -0.06498 -0.13263 0.18264 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 3.886195 SCF: DOING PROCESSOR FILE: 11 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.001937 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0000 0.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0004 0.0005 0.0006 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0019 0.4643 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00260 -0.00319 -0.00565 0.00826 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 0.039057 CLMVAL summation of file 1 CLMVAL summation of file 2 CLMVAL summation of file 3 CLMVAL summation of file 4 CLMVAL summation of file 5 CLMVAL summation of file 6 CLMVAL summation of file 7 CLMVAL summation of file 8 CLMVAL summation of file 9 CLMVAL summation of file 10 CLMVAL summation of file 11 ATOM NUMBER= 1 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 2 M= 2 CLM(R) FOR L -2 M= 2 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 2 CLM(R) FOR L -4 M= 2 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -4 M= 4 ATOM NUMBER= 2 CLM(R) FOR L 0 M= 0 DMAT summation of file 1 FeSb2.dmatdn_1 DMAT summation of file 2 FeSb2.dmatdn_2 DMAT summation of file 3 FeSb2.dmatdn_3 DMAT summation of file 4 FeSb2.dmatdn_4 DMAT summation of file 5 FeSb2.dmatdn_5 DMAT summation of file 6 FeSb2.dmatdn_6 DMAT summation of file 7 FeSb2.dmatdn_7 DMAT summation of file 8 FeSb2.dmatdn_8 DMAT summation of file 9 FeSb2.dmatdn_9 DMAT summation of file 10 FeSb2.dmatdn_10 DMAT summation of file 11 FeSb2.dmatdn_11 Summing 11 SCFdm Files: FeSb2.scfdmdn SCFdmat: DOING PROCESSOR FILE: 1 opening FeSb2.scfdmdn_1 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.21006 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.21006 PROJECTION ON M -0.21006 SCFdmat: DOING PROCESSOR FILE: 2 opening FeSb2.scfdmdn_2 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.35304 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.35304 PROJECTION ON M -0.35304 SCFdmat: DOING PROCESSOR FILE: 3 opening FeSb2.scfdmdn_3 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.35576 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.35576 PROJECTION ON M -0.35576 SCFdmat: DOING PROCESSOR FILE: 4 opening FeSb2.scfdmdn_4 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.33212 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.33212 PROJECTION ON M -0.33212 SCFdmat: DOING PROCESSOR FILE: 5 opening FeSb2.scfdmdn_5 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.35939 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.35939 PROJECTION ON M -0.35939 SCFdmat: DOING PROCESSOR FILE: 6 opening FeSb2.scfdmdn_6 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.35991 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.35991 PROJECTION ON M -0.35991 SCFdmat: DOING PROCESSOR FILE: 7 opening FeSb2.scfdmdn_7 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.33468 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.33468 PROJECTION ON M -0.33468 SCFdmat: DOING PROCESSOR FILE: 8 opening FeSb2.scfdmdn_8 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.36417 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.36417 PROJECTION ON M -0.36417 SCFdmat: DOING PROCESSOR FILE: 9 opening FeSb2.scfdmdn_9 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.36115 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.36115 PROJECTION ON M -0.36115 SCFdmat: DOING PROCESSOR FILE: 10 opening FeSb2.scfdmdn_10 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.21728 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.21728 PROJECTION ON M -0.21728 SCFdmat: DOING PROCESSOR FILE: 11 opening FeSb2.scfdmdn_11 Density matrix UPUP block, real part. L= 2 :TRA001: TRACE of UPUP MATRIX= 0.00194 0.00000 1 :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.00194 PROJECTION ON M -0.00194