EORB 0.000000 JATOM = 1 J = 1 ESX = -18422.1855131560 OCC = 2.00000000000000 2.00000000000000 ESUM = -22500.3240112090 JATOM = 1 J = 2 ESX = -3480.97751747600 OCC = 2.00000000000000 2.00000000000000 ESUM = -40922.5095243650 JATOM = 1 J = 3 ESX = -3358.59488282400 OCC = 2.00000000000000 2.00000000000000 ESUM = -44403.4870418410 JATOM = 1 J = 4 ESX = -5394.50658280800 OCC = 4.00000000000000 4.00000000000000 ESUM = -47762.0819246650 JATOM = 1 J = 5 ESX = -886.117335552000 OCC = 2.00000000000000 2.00000000000000 ESUM = -53156.5885074730 JATOM = 1 J = 6 ESX = -830.745004040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54042.7058430250 JATOM = 1 J = 7 ESX = -1354.10556320000 OCC = 4.00000000000000 4.00000000000000 ESUM = -54873.4508470650 JATOM = 1 J = 8 ESX = -1182.03663004000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56227.5564102650 JATOM = 1 J = 9 ESX = -1681.33282876800 OCC = 6.00000000000000 6.00000000000000 ESUM = -57409.5930403050 JATOM = 1 J = 10 ESX = -228.421295914000 OCC = 2.00000000000000 2.00000000000000 ESUM = -59090.9258690730 JATOM = 1 J = 11 ESX = -203.284622644000 OCC = 2.00000000000000 2.00000000000000 ESUM = -59319.3471649870 JATOM = 1 J = 12 ESX = -325.124925912000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59522.6317876310 JATOM = 1 J = 13 ESX = -246.097884176000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59847.7567135430 JATOM = 1 J = 14 ESX = -346.944662784000 OCC = 6.00000000000000 6.00000000000000 ESUM = -60093.8545977190 JATOM = 1 J = 15 ESX = -49.7228068220000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60440.7992605030 JATOM = 1 J = 16 ESX = -39.7396961440000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60490.5220673250 JATOM = 1 J = 17 ESX = -59.4312973000000 OCC = 4.00000000000000 4.00000000000000 ESUM = -60530.2617634690 JATOM = 1 J = 18 ESX = -190.939896882000 OCC = 6.00000000000000 6.00000000000000 ESUM = -60589.6930607690 JATOM = 1 J = 19 ESX = -246.658451120000 OCC = 8.00000000000000 8.00000000000000 ESUM = -60780.6329576510 JATOM = 1 J = 20 ESX = -30.3404149160000 OCC = 4.00000000000000 4.00000000000000 ESUM = -61027.2914087710 JATOM = 1 J = 21 ESX = -41.0211528960000 OCC = 6.00000000000000 6.00000000000000 ESUM = -61057.6318236870 JATOM = 2 J = 1 ESX = -53.5806348600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -61098.6529765830 ESUM = -61152.2336114430 56. ITERATION :CINT Core integral, Spin Up atom 1 77.9989570212120 :CINT Core integral, Spin Up atom 2 1.99999999604337 IFFT-PARAMETERS USED: 26 26 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5496311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9461747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5657936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.06160 0.99940 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4906653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459051 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002307 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017705 :DIS : CHARGE DISTANCE ( 0.0017705 for atom 2 spin 1) 0.0020012 Big check 0.590D-03 0.893D-03 0.100D-02 MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4907710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9458538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.233611