EORB 0.000000 JATOM = 1 J = 1 ESX = -17025.5073164160 OCC = 2.00000000000000 2.00000000000000 ESUM = -20905.5583394750 JATOM = 1 J = 2 ESX = -3177.91060352200 OCC = 2.00000000000000 2.00000000000000 ESUM = -37931.0656558910 JATOM = 1 J = 3 ESX = -3063.37039135800 OCC = 2.00000000000000 2.00000000000000 ESUM = -41108.9762594130 JATOM = 1 J = 4 ESX = -5000.79653501600 OCC = 4.00000000000000 4.00000000000000 ESUM = -44172.3466507710 JATOM = 1 J = 5 ESX = -800.703768640000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49173.1431857870 JATOM = 1 J = 6 ESX = -748.845322344000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49973.8469544270 JATOM = 1 J = 7 ESX = -1238.24760872000 OCC = 4.00000000000000 4.00000000000000 ESUM = -50722.6922767710 JATOM = 1 J = 8 ESX = -1074.77758953200 OCC = 4.00000000000000 4.00000000000000 ESUM = -51960.9398854910 JATOM = 1 J = 9 ESX = -1533.26807049000 OCC = 6.00000000000000 6.00000000000000 ESUM = -53035.7174750230 JATOM = 1 J = 10 ESX = -202.560146636000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54568.9855455130 JATOM = 1 J = 11 ESX = -179.233297512000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54771.5456921490 JATOM = 1 J = 12 ESX = -290.827720044000 OCC = 4.00000000000000 4.00000000000000 ESUM = -54950.7789896610 JATOM = 1 J = 13 ESX = -216.755760192000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55241.6067097050 JATOM = 1 J = 14 ESX = -306.487191702000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55458.3624698970 JATOM = 1 J = 15 ESX = -43.4470101600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55764.8496615990 JATOM = 1 J = 16 ESX = -34.4073577960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55808.2966717590 JATOM = 1 J = 17 ESX = -52.8057115160000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55842.7040295550 JATOM = 1 J = 18 ESX = -160.522810152000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55895.5097410710 JATOM = 1 J = 19 ESX = -207.553594616000 OCC = 8.00000000000000 8.00000000000000 ESUM = -56056.0325512230 JATOM = 1 J = 20 ESX = -26.3887922680000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56263.5861458390 JATOM = 1 J = 21 ESX = -36.0109700700000 OCC = 6.00000000000000 6.00000000000000 ESUM = -56289.9749381070 JATOM = 2 J = 1 ESX = -145.599392124000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56325.9859081770 ESUM = -56471.5853003010 199. ITERATION :CINT Core integral, Spin Up atom 1 77.9947765205238 :CINT Core integral, Spin Up atom 2 1.99999999841263 IFFT-PARAMETERS USED: 22 22 22 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1770584 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8166893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01761 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1574705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000511 :DIS : CHARGE DISTANCE ( 0.0014458 for atom 1 spin 1) 0.0015481 Big check 0.482D-03 0.591D-03 0.516D-03 MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1574331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185351 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.585300