EORB 0.000000 JATOM = 1 J = 1 ESX = -17481.7733515300 OCC = 2.00000000000000 2.00000000000000 ESUM = -21449.3177639810 JATOM = 1 J = 2 ESX = -3276.66216099400 OCC = 2.00000000000000 2.00000000000000 ESUM = -38931.0911155110 JATOM = 1 J = 3 ESX = -3159.57360033400 OCC = 2.00000000000000 2.00000000000000 ESUM = -42207.7532765050 JATOM = 1 J = 4 ESX = -5130.78210430000 OCC = 4.00000000000000 4.00000000000000 ESUM = -45367.3268768390 JATOM = 1 J = 5 ESX = -828.705668042000 OCC = 2.00000000000000 2.00000000000000 ESUM = -50498.1089811390 JATOM = 1 J = 6 ESX = -775.698934516000 OCC = 2.00000000000000 2.00000000000000 ESUM = -51326.8146491810 JATOM = 1 J = 7 ESX = -1276.77773767200 OCC = 4.00000000000000 4.00000000000000 ESUM = -52102.5135836970 JATOM = 1 J = 8 ESX = -1110.45945951200 OCC = 4.00000000000000 4.00000000000000 ESUM = -53379.2913213690 JATOM = 1 J = 9 ESX = -1582.68127230600 OCC = 6.00000000000000 6.00000000000000 ESUM = -54489.7507808810 JATOM = 1 J = 10 ESX = -211.208237300000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56072.4320531870 JATOM = 1 J = 11 ESX = -187.288861788000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56283.6402904870 JATOM = 1 J = 12 ESX = -302.583017692000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56470.9291522750 JATOM = 1 J = 13 ESX = -226.870639624000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56773.5121699670 JATOM = 1 J = 14 ESX = -320.525645994000 OCC = 6.00000000000000 6.00000000000000 ESUM = -57000.3828095910 JATOM = 1 J = 15 ESX = -45.7300017620000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57320.9084555850 JATOM = 1 J = 16 ESX = -36.3783353040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57366.6384573470 JATOM = 1 J = 17 ESX = -55.4636345600000 OCC = 4.00000000000000 4.00000000000000 ESUM = -57403.0167926510 JATOM = 1 J = 18 ESX = -171.228895530000 OCC = 6.00000000000000 6.00000000000000 ESUM = -57458.4804272110 JATOM = 1 J = 19 ESX = -221.366667072000 OCC = 8.00000000000000 8.00000000000000 ESUM = -57629.7093227410 JATOM = 1 J = 20 ESX = -28.1323557200000 OCC = 4.00000000000000 4.00000000000000 ESUM = -57851.0759898130 JATOM = 1 J = 21 ESX = -38.3227784460000 OCC = 6.00000000000000 6.00000000000000 ESUM = -57879.2083455330 JATOM = 2 J = 1 ESX = -145.400273244000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57917.5311239790 ESUM = -58062.9313972230 55. ITERATION :CINT Core integral, Spin Up atom 1 77.9959377988322 :CINT Core integral, Spin Up atom 2 1.99999999837330 IFFT-PARAMETERS USED: 30 30 30 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1217000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.9134394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4778200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.99078 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1691568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8727136 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4790648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0327110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009571 :DIS : CHARGE DISTANCE ( 0.0327110 for atom 1 spin 1) 0.0346253 Big check 0.109D-01 0.134D-01 0.115D-01 MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1696155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8725698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4789074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.931397