EORB 0.000000 JATOM = 1 J = 1 ESX = -18901.6349359540 OCC = 2.00000000000000 2.00000000000000 ESUM = -23057.7772064370 JATOM = 1 J = 2 ESX = -3586.37726117600 OCC = 2.00000000000000 2.00000000000000 ESUM = -41959.4121423910 JATOM = 1 J = 3 ESX = -3461.59167146000 OCC = 2.00000000000000 2.00000000000000 ESUM = -45545.7894035670 JATOM = 1 J = 4 ESX = -5529.00525148400 OCC = 4.00000000000000 4.00000000000000 ESUM = -49007.3810750270 JATOM = 1 J = 5 ESX = -916.017496248000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54536.3863265110 JATOM = 1 J = 6 ESX = -859.536385636000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55452.4038227590 JATOM = 1 J = 7 ESX = -1394.20857244400 OCC = 4.00000000000000 4.00000000000000 ESUM = -56311.9402083950 JATOM = 1 J = 8 ESX = -1219.32315084800 OCC = 4.00000000000000 4.00000000000000 ESUM = -57706.1487808390 JATOM = 1 J = 9 ESX = -1732.67453850000 OCC = 6.00000000000000 6.00000000000000 ESUM = -58925.4719316870 JATOM = 1 J = 10 ESX = -237.584392534000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60658.1464701870 JATOM = 1 J = 11 ESX = -211.876411568000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60895.7308627210 JATOM = 1 J = 12 ESX = -337.201351868000 OCC = 4.00000000000000 4.00000000000000 ESUM = -61107.6072742890 JATOM = 1 J = 13 ESX = -256.588083696000 OCC = 4.00000000000000 4.00000000000000 ESUM = -61444.8086261570 JATOM = 1 J = 14 ESX = -361.389124620000 OCC = 6.00000000000000 6.00000000000000 ESUM = -61701.3967098530 JATOM = 1 J = 15 ESX = -52.1360128360000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62062.7858344730 JATOM = 1 J = 16 ESX = -41.8381233940000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62114.9218473090 JATOM = 1 J = 17 ESX = -62.0569462080000 OCC = 4.00000000000000 4.00000000000000 ESUM = -62156.7599707030 JATOM = 1 J = 18 ESX = -202.127529990000 OCC = 6.00000000000000 6.00000000000000 ESUM = -62218.8169169110 JATOM = 1 J = 19 ESX = -261.044159432000 OCC = 8.00000000000000 8.00000000000000 ESUM = -62420.9444469010 JATOM = 1 J = 20 ESX = -32.0828554240000 OCC = 4.00000000000000 4.00000000000000 ESUM = -62681.9886063330 JATOM = 1 J = 21 ESX = -43.2828808140000 OCC = 6.00000000000000 6.00000000000000 ESUM = -62714.0714617570 JATOM = 2 J = 1 ESX = -37.1380447120000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62757.3543425710 ESUM = -62794.4923872830 66. ITERATION :CINT Core integral, Spin Up atom 1 77.9991933291701 :CINT Core integral, Spin Up atom 2 1.99999987601204 IFFT-PARAMETERS USED: 26 26 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6211986 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3687573 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0086843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7460443 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0548282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1991275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2972369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1448472 :DIS : CHARGE DISTANCE ( 0.2972369 for atom 1 spin 1) 0.4420841 Big check 0.991D-01 0.165D+00 0.221D+00 MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7464651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0542647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1992702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.492387