EORB 0.000000 JATOM = 1 J = 1 ESX = -17940.9844074860 OCC = 2.00000000000000 2.00000000000000 ESUM = -21928.4517751780 JATOM = 1 J = 2 ESX = -3376.09441616000 OCC = 2.00000000000000 2.00000000000000 ESUM = -39869.4361826640 JATOM = 1 J = 3 ESX = -3256.73514612800 OCC = 2.00000000000000 2.00000000000000 ESUM = -43245.5305988240 JATOM = 1 J = 4 ESX = -5260.21687041200 OCC = 4.00000000000000 4.00000000000000 ESUM = -46502.2657449520 JATOM = 1 J = 5 ESX = -856.304392200000 OCC = 2.00000000000000 2.00000000000000 ESUM = -51762.4826153640 JATOM = 1 J = 6 ESX = -802.234300354000 OCC = 2.00000000000000 2.00000000000000 ESUM = -52618.7870075640 JATOM = 1 J = 7 ESX = -1314.05083590400 OCC = 4.00000000000000 4.00000000000000 ESUM = -53421.0213079180 JATOM = 1 J = 8 ESX = -1144.95824971600 OCC = 4.00000000000000 4.00000000000000 ESUM = -54735.0721438220 JATOM = 1 J = 9 ESX = -1630.17625110000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55880.0303935380 JATOM = 1 J = 10 ESX = -219.101664584000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57510.2066446380 JATOM = 1 J = 11 ESX = -194.631414614000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57729.3083092220 JATOM = 1 J = 12 ESX = -312.685451500000 OCC = 4.00000000000000 4.00000000000000 ESUM = -57923.9397238360 JATOM = 1 J = 13 ESX = -235.408830084000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58236.6251753360 JATOM = 1 J = 14 ESX = -332.149835598000 OCC = 6.00000000000000 6.00000000000000 ESUM = -58472.0340054200 JATOM = 1 J = 15 ESX = -47.2333218760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58804.1838410180 JATOM = 1 J = 16 ESX = -37.5789617840000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58851.4171628940 JATOM = 1 J = 17 ESX = -56.4823900640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58888.9961246780 JATOM = 1 J = 18 ESX = -179.611005330000 OCC = 6.00000000000000 6.00000000000000 ESUM = -58945.4785147420 JATOM = 1 J = 19 ESX = -232.059248408000 OCC = 8.00000000000000 8.00000000000000 ESUM = -59125.0895200720 JATOM = 1 J = 20 ESX = -28.3016061920000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59357.1487684800 JATOM = 1 J = 21 ESX = -38.2701553020000 OCC = 6.00000000000000 6.00000000000000 ESUM = -59385.4503746720 JATOM = 2 J = 1 ESX = -53.1117646240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -59423.7205299740 ESUM = -59476.8322945980 53. ITERATION :CINT Core integral, Spin Up atom 1 77.9981701307899 :CINT Core integral, Spin Up atom 2 1.99999999469420 IFFT-PARAMETERS USED: 26 26 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6627066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6311594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5073220 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.80119 1.00197 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8378117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6407783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5214099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0105899 :DIS : CHARGE DISTANCE ( 0.0105899 for atom 2 spin 1) 0.0174781 Big check 0.353D-02 0.632D-02 0.874D-02 MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7929041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6714491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5356468 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.832295