EORB 0.000000 JATOM = 1 J = 1 ESX = -17946.6731117660 OCC = 2.00000000000000 2.00000000000000 ESUM = -21880.7522457850 JATOM = 1 J = 2 ESX = -3377.04589028600 OCC = 2.00000000000000 2.00000000000000 ESUM = -39827.4253575510 JATOM = 1 J = 3 ESX = -3257.35307123400 OCC = 2.00000000000000 2.00000000000000 ESUM = -43204.4712478370 JATOM = 1 J = 4 ESX = -5260.79603705200 OCC = 4.00000000000000 4.00000000000000 ESUM = -46461.8243190710 JATOM = 1 J = 5 ESX = -856.524440082000 OCC = 2.00000000000000 2.00000000000000 ESUM = -51722.6203561230 JATOM = 1 J = 6 ESX = -802.348778524000 OCC = 2.00000000000000 2.00000000000000 ESUM = -52579.1447962050 JATOM = 1 J = 7 ESX = -1314.10567960000 OCC = 4.00000000000000 4.00000000000000 ESUM = -53381.4935747290 JATOM = 1 J = 8 ESX = -1144.92514762000 OCC = 4.00000000000000 4.00000000000000 ESUM = -54695.5992543290 JATOM = 1 J = 9 ESX = -1630.10316216000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55840.5244019490 JATOM = 1 J = 10 ESX = -219.187164454000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57470.6275641090 JATOM = 1 J = 11 ESX = -194.664769756000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57689.8147285630 JATOM = 1 J = 12 ESX = -312.740274108000 OCC = 4.00000000000000 4.00000000000000 ESUM = -57884.4794983190 JATOM = 1 J = 13 ESX = -235.375090028000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58197.2197724270 JATOM = 1 J = 14 ESX = -332.098404546000 OCC = 6.00000000000000 6.00000000000000 ESUM = -58432.5948624550 JATOM = 1 J = 15 ESX = -47.1926611280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58764.6932670010 JATOM = 1 J = 16 ESX = -37.5302015520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58811.8859281290 JATOM = 1 J = 17 ESX = -56.4455001880000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58849.4161296810 JATOM = 1 J = 18 ESX = -179.443897410000 OCC = 6.00000000000000 6.00000000000000 ESUM = -58905.8616298690 JATOM = 1 J = 19 ESX = -231.837457992000 OCC = 8.00000000000000 8.00000000000000 ESUM = -59085.3055272790 JATOM = 1 J = 20 ESX = -28.2562024320000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59317.1429852710 JATOM = 1 J = 21 ESX = -38.2191329820000 OCC = 6.00000000000000 6.00000000000000 ESUM = -59345.3991877030 ESUM = -59383.6183206850 49. ITERATION :CINT Core integral, Spin Up atom 1 77.9986731507393 IFFT-PARAMETERS USED: 16 16 16 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000352 :DIS : CHARGE DISTANCE ( 0.0000352 for atom 1 spin 1) 0.0000352 Big check 0.117D-04 0.249D-04 0.352D-04 MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618321