SUMPARA running from 5 input files Summing 5 SCF Files: SCF: DOING PROCESSOR FILE: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.131100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0036 0.0642 0.0630 0.0002 0.0215 0.0215 0.0211 0.0130 0.0091 0.0135 0.0141 0.0133 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: 0.0007 -0.3362 0.0605 -3.2538 0.0007 -0.2722 0.0001 -0.5319 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: 0.0029 0.2300 0.0037 0.3790 0.0623 0.4533 0.0002 0.3468 VXX VYY VZZ UP TO R :VZZ001: -0.00281 0.07446 -0.07165 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.131102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0036 0.0642 0.0630 0.0002 0.0215 0.0215 0.0211 0.0130 0.0091 0.0135 0.0141 0.0133 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: 0.0007 -0.3362 0.0605 -3.2538 0.0007 -0.2722 0.0001 -0.5319 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: 0.0029 0.2300 0.0037 0.3790 0.0623 0.4533 0.0002 0.3468 VXX VYY VZZ UP TO R :VZZ002: -0.00280 0.07445 -0.07165 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 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 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.128226 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL003: 0.0119 0.0159 0.1003 0.0001 0.0052 0.0055 0.0052 0.0201 0.0201 0.0200 0.0200 0.0201 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: 0.0115 -0.2574 0.0001 -0.4713 0.0996 -2.0536 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 :EPH003: 0.0004 0.3341 0.0158 0.3221 0.0007 0.4485 0.0001 0.4752 QXX QXY QYY QZZ UP TO R :VZZ003: 0.03332 0.00000 -0.05015 0.01683 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.070887 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.0188 0.0493 0.0025 0.0002 0.0165 0.0165 0.0163 0.0005 0.0005 0.0006 0.0008 0.0001 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: 0.0186 -1.5079 0.0476 -0.4288 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 :EPH004: 0.0003 0.2737 0.0017 0.3376 0.0025 0.3804 0.0002 0.4126 QXX QXY QYY QZZ UP TO R :VZZ004: -0.11278 0.00000 -0.02672 0.13950 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 1.368813 :SUM : SUM OF EIGENVALUES = -1.549089273 SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.027556 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0826 1.4610 1.4766 0.0057 0.4901 0.4895 0.4813 0.3091 0.2629 0.3068 0.2931 0.3048 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: 0.0179 -0.2992 1.3860 -3.2535 0.0146 -0.2884 0.0014 -0.5042 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: 0.0647 0.2428 0.0749 0.3531 1.4621 0.4525 0.0043 0.3595 VXX VYY VZZ UP TO R :VZZ001: 0.03879 0.13948 -0.17827 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.027579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0826 1.4610 1.4767 0.0057 0.4901 0.4895 0.4813 0.3091 0.2629 0.3068 0.2931 0.3048 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: 0.0179 -0.2992 1.3860 -3.2535 0.0146 -0.2884 0.0014 -0.5042 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: 0.0647 0.2428 0.0749 0.3531 1.4621 0.4525 0.0043 0.3595 VXX VYY VZZ UP TO R :VZZ002: 0.03879 0.13948 -0.17828 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 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 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.921575 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL003: 0.2738 0.3511 2.2935 0.0027 0.1158 0.1183 0.1171 0.4591 0.4589 0.4581 0.4582 0.4591 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: 0.2624 -0.2594 0.0030 -0.4387 2.2798 -2.0537 0.0001 -1.6002 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: 0.0114 0.3017 0.3481 0.3163 0.0137 0.4428 0.0026 0.4754 QXX QXY QYY QZZ UP TO R :VZZ003: 0.28832 0.00003 -0.29611 0.00779 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 1.611708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.4318 1.1306 0.0440 0.0051 0.3800 0.3759 0.3747 0.0104 0.0073 0.0102 0.0118 0.0044 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: 0.4243 -1.5094 1.0884 -0.4288 0.0014 -0.2759 0.0002 -0.2842 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: 0.0075 0.2809 0.0422 0.3152 0.0426 0.3736 0.0048 0.3966 QXX QXY QYY QZZ UP TO R :VZZ004: -3.24601 -0.00001 1.16327 2.08274 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 31.171568 :SUM : SUM OF EIGENVALUES = -35.544826512 SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.797283 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1031 1.8276 1.8572 0.0074 0.6131 0.6125 0.6020 0.3901 0.3444 0.3842 0.3660 0.3725 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: 0.0228 -0.2925 1.7360 -3.2534 0.0180 -0.2922 0.0017 -0.4981 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: 0.0803 0.2435 0.0916 0.3468 1.8392 0.4520 0.0057 0.3636 VXX VYY VZZ UP TO R :VZZ001: -0.12438 -0.16190 0.28628 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.797307 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.1031 1.8276 1.8572 0.0074 0.6131 0.6125 0.6020 0.3901 0.3445 0.3842 0.3660 0.3725 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: 0.0228 -0.2925 1.7360 -3.2534 0.0180 -0.2922 0.0017 -0.4981 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: 0.0803 0.2435 0.0916 0.3468 1.8393 0.4520 0.0057 0.3636 VXX VYY VZZ UP TO R :VZZ002: -0.12440 -0.16188 0.28628 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 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 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 3.655773 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL003: 0.3429 0.4368 2.8719 0.0034 0.1456 0.1458 0.1454 0.5749 0.5747 0.5737 0.5738 0.5747 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: 0.3283 -0.2597 0.0039 -0.4345 2.8553 -2.0537 0.0001 -1.5908 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: 0.0146 0.2991 0.4329 0.3155 0.0167 0.4427 0.0033 0.4746 QXX QXY QYY QZZ UP TO R :VZZ003: -0.05728 0.00005 -0.01658 0.07386 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 2.016595 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.5410 1.4169 0.0523 0.0062 0.4759 0.4708 0.4702 0.0120 0.0089 0.0121 0.0130 0.0064 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: 0.5312 -1.5098 1.3635 -0.4285 0.0018 -0.2769 0.0003 -0.2846 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: 0.0098 0.2752 0.0534 0.3125 0.0505 0.3742 0.0059 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -3.80547 -0.00001 1.69536 2.11011 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 38.997015 :SUM : SUM OF EIGENVALUES = -44.541573107 SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.356724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0922 1.6306 1.6258 0.0065 0.5464 0.5462 0.5379 0.3391 0.2979 0.3416 0.3187 0.3286 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: 0.0201 -0.2967 1.5474 -3.2537 0.0161 -0.2911 0.0015 -0.4999 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: 0.0721 0.2461 0.0831 0.3510 1.6097 0.4508 0.0049 0.3608 VXX VYY VZZ UP TO R :VZZ001: -0.12511 -0.12850 0.25361 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.356750 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0922 1.6306 1.6258 0.0065 0.5464 0.5462 0.5379 0.3391 0.2979 0.3416 0.3187 0.3286 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: 0.0201 -0.2967 1.5474 -3.2537 0.0161 -0.2911 0.0015 -0.4999 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: 0.0721 0.2461 0.0831 0.3510 1.6097 0.4508 0.0049 0.3608 VXX VYY VZZ UP TO R :VZZ002: -0.12511 -0.12853 0.25365 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 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 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 3.263642 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL003: 0.3062 0.3933 2.5605 0.0030 0.1324 0.1305 0.1304 0.5126 0.5124 0.5115 0.5116 0.5124 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: 0.2927 -0.2597 0.0034 -0.4413 2.5454 -2.0537 0.0001 -1.5930 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: 0.0135 0.3147 0.3900 0.3174 0.0151 0.4430 0.0029 0.4732 QXX QXY QYY QZZ UP TO R :VZZ003: -0.38092 0.00004 0.17672 0.20420 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 1.801081 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.4823 1.2622 0.0508 0.0055 0.4232 0.4197 0.4193 0.0114 0.0100 0.0112 0.0113 0.0068 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: 0.4737 -1.5094 1.2167 -0.4282 0.0015 -0.2803 0.0003 -0.2849 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: 0.0086 0.2723 0.0455 0.3221 0.0493 0.3786 0.0053 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -2.70161 -0.00001 1.19349 1.50813 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 34.724066 :SUM : SUM OF EIGENVALUES = -39.727894327 SCF: DOING PROCESSOR FILE: 5 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 2.841672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0807 1.3991 1.3550 0.0053 0.4675 0.4689 0.4627 0.2799 0.2429 0.2924 0.2834 0.2565 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: 0.0171 -0.3018 1.3252 -3.2543 0.0138 -0.2900 0.0013 -0.5029 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: 0.0636 0.2566 0.0739 0.3569 1.3412 0.4499 0.0040 0.3543 VXX VYY VZZ UP TO R :VZZ001: -0.00644 -0.17665 0.18308 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.841699 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0807 1.3991 1.3550 0.0053 0.4675 0.4689 0.4627 0.2799 0.2429 0.2924 0.2834 0.2565 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: 0.0171 -0.3018 1.3252 -3.2543 0.0138 -0.2900 0.0013 -0.5029 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: 0.0636 0.2566 0.0739 0.3569 1.3412 0.4499 0.0040 0.3543 VXX VYY VZZ UP TO R :VZZ002: -0.00647 -0.17672 0.18318 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 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 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.803644 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL003: 0.2637 0.3434 2.1936 0.0025 0.1176 0.1120 0.1138 0.4389 0.4391 0.4383 0.4381 0.4391 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: 0.2505 -0.2599 0.0028 -0.4477 2.1802 -2.0537 0.0001 -1.5853 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: 0.0132 0.3380 0.3406 0.3202 0.0134 0.4427 0.0024 0.4720 QXX QXY QYY QZZ UP TO R :VZZ003: -0.83301 0.00003 0.65642 0.17659 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 1.548011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.4133 1.0799 0.0497 0.0049 0.3611 0.3582 0.3606 0.0092 0.0134 0.0116 0.0086 0.0069 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: 0.4059 -1.5087 1.0430 -0.4279 0.0012 -0.2835 0.0002 -0.2892 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: 0.0074 0.2796 0.0368 0.3295 0.0485 0.3863 0.0047 0.3916 QXX QXY QYY QZZ UP TO R :VZZ004: -1.42056 -0.00001 1.61483 -0.19427 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.738539 :SUM : SUM OF EIGENVALUES = -34.027998243 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 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 -3 M= 2 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 2 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -5 M= 2 CLM(R) FOR L -5 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 2 CLM(R) FOR L 6 M= 4 CLM(R) FOR L 6 M= 6 ATOM NUMBER= 2 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 -3 M= 2 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 2 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -5 M= 2 CLM(R) FOR L -5 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 2 CLM(R) FOR L 6 M= 4 CLM(R) FOR L 6 M= 6 ATOM NUMBER= 3 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 1 M= 1 CLM(R) FOR L -1 M= 1 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 3 M= 1 CLM(R) FOR L -3 M= 1 CLM(R) FOR L 3 M= 3 CLM(R) FOR L -3 M= 3 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 CLM(R) FOR L 5 M= 1 CLM(R) FOR L -5 M= 1 CLM(R) FOR L 5 M= 3 CLM(R) FOR L -5 M= 3 CLM(R) FOR L 5 M= 5 CLM(R) FOR L -5 M= 5 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 2 CLM(R) FOR L -6 M= 2 CLM(R) FOR L 6 M= 4 CLM(R) FOR L -6 M= 4 CLM(R) FOR L 6 M= 6 CLM(R) FOR L -6 M= 6 ATOM NUMBER= 4 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 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 2 CLM(R) FOR L -6 M= 2 CLM(R) FOR L 6 M= 4 CLM(R) FOR L -6 M= 4 CLM(R) FOR L 6 M= 6 CLM(R) FOR L -6 M= 6 DMAT summation of file 1 Ba122.dmat_1 DMAT summation of file 2 Ba122.dmat_2 DMAT summation of file 3 Ba122.dmat_3 DMAT summation of file 4 Ba122.dmat_4 DMAT summation of file 5 Ba122.dmat_5 Summing 5 SCFdm Files: Ba122.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening Ba122.scfdm_1