EORB 0.000000 JATOM = 1 J = 1 ESX = -17475.7043567140 OCC = 2.00000000000000 2.00000000000000 ESUM = -21343.5949812490 JATOM = 1 J = 2 ESX = -3275.19873278000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38819.2993379630 JATOM = 1 J = 3 ESX = -3158.44320836600 OCC = 2.00000000000000 2.00000000000000 ESUM = -42094.4980707430 JATOM = 1 J = 4 ESX = -5129.13035892800 OCC = 4.00000000000000 4.00000000000000 ESUM = -45252.9412791090 JATOM = 1 J = 5 ESX = -827.928736100000 OCC = 2.00000000000000 2.00000000000000 ESUM = -50382.0716380370 JATOM = 1 J = 6 ESX = -775.026458462000 OCC = 2.00000000000000 2.00000000000000 ESUM = -51210.0003741370 JATOM = 1 J = 7 ESX = -1275.59549918800 OCC = 4.00000000000000 4.00000000000000 ESUM = -51985.0268325990 JATOM = 1 J = 8 ESX = -1109.36604197200 OCC = 4.00000000000000 4.00000000000000 ESUM = -53260.6223317870 JATOM = 1 J = 9 ESX = -1581.06144046200 OCC = 6.00000000000000 6.00000000000000 ESUM = -54369.9883737590 JATOM = 1 J = 10 ESX = -210.567101430000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55951.0498142210 JATOM = 1 J = 11 ESX = -186.698792780000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56161.6169156510 JATOM = 1 J = 12 ESX = -301.415249528000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56348.3157084310 JATOM = 1 J = 13 ESX = -225.789993224000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56649.7309579590 JATOM = 1 J = 14 ESX = -318.905832582000 OCC = 6.00000000000000 6.00000000000000 ESUM = -56875.5209511830 JATOM = 1 J = 15 ESX = -45.2238499820000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57194.4267837650 JATOM = 1 J = 16 ESX = -35.8831161260000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57239.6506337470 JATOM = 1 J = 17 ESX = -54.4365211200000 OCC = 4.00000000000000 4.00000000000000 ESUM = -57275.5337498730 JATOM = 1 J = 18 ESX = -169.716112800000 OCC = 6.00000000000000 6.00000000000000 ESUM = -57329.9702709930 JATOM = 1 J = 19 ESX = -219.349445496000 OCC = 8.00000000000000 8.00000000000000 ESUM = -57499.6863837930 JATOM = 1 J = 20 ESX = -27.1413406720000 OCC = 4.00000000000000 4.00000000000000 ESUM = -57719.0358292890 JATOM = 1 J = 21 ESX = -36.8338407660000 OCC = 6.00000000000000 6.00000000000000 ESUM = -57746.1771699610 JATOM = 2 J = 1 ESX = -36.8872103580000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57783.0110107270 ESUM = -57819.8982210850 58. ITERATION :CINT Core integral, Spin Up atom 1 77.9981046520195 :CINT Core integral, Spin Up atom 2 1.99999988444269 IFFT-PARAMETERS USED: 26 26 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0769822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7018516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3743750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.15321 0.99845 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9273058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7016819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3710123 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025556 :DIS : CHARGE DISTANCE ( 0.0025556 for atom 2 spin 1) 0.0030063 Big check 0.852D-03 0.130D-02 0.150D-02 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9280406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7010947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3708647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.898221