EORB 0.000000 JATOM = 1 J = 1 ESX = -17475.4832829540 OCC = 2.00000000000000 2.00000000000000 ESUM = -21368.5853376970 JATOM = 1 J = 2 ESX = -3274.96511657800 OCC = 2.00000000000000 2.00000000000000 ESUM = -38844.0686206510 JATOM = 1 J = 3 ESX = -3158.21160874200 OCC = 2.00000000000000 2.00000000000000 ESUM = -42119.0337372290 JATOM = 1 J = 4 ESX = -5128.66262167200 OCC = 4.00000000000000 4.00000000000000 ESUM = -45277.2453459710 JATOM = 1 J = 5 ESX = -827.683311622000 OCC = 2.00000000000000 2.00000000000000 ESUM = -50405.9079676430 JATOM = 1 J = 6 ESX = -774.781661530000 OCC = 2.00000000000000 2.00000000000000 ESUM = -51233.5912792650 JATOM = 1 J = 7 ESX = -1275.10434782000 OCC = 4.00000000000000 4.00000000000000 ESUM = -52008.3729407950 JATOM = 1 J = 8 ESX = -1108.87661334400 OCC = 4.00000000000000 4.00000000000000 ESUM = -53283.4772886150 JATOM = 1 J = 9 ESX = -1580.32611289200 OCC = 6.00000000000000 6.00000000000000 ESUM = -54392.3539019590 JATOM = 1 J = 10 ESX = -210.324921124000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55972.6800148510 JATOM = 1 J = 11 ESX = -186.456628382000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56183.0049359750 JATOM = 1 J = 12 ESX = -300.932562708000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56369.4615643570 JATOM = 1 J = 13 ESX = -225.306996460000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56670.3941270650 JATOM = 1 J = 14 ESX = -318.181911150000 OCC = 6.00000000000000 6.00000000000000 ESUM = -56895.7011235250 JATOM = 1 J = 15 ESX = -44.9888403220000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57213.8830346750 JATOM = 1 J = 16 ESX = -35.6497004520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57258.8718749970 JATOM = 1 J = 17 ESX = -53.9800153200000 OCC = 4.00000000000000 4.00000000000000 ESUM = -57294.5215754490 JATOM = 1 J = 18 ESX = -168.987877620000 OCC = 6.00000000000000 6.00000000000000 ESUM = -57348.5015907690 JATOM = 1 J = 19 ESX = -218.379000552000 OCC = 8.00000000000000 8.00000000000000 ESUM = -57517.4894683890 JATOM = 1 J = 20 ESX = -26.7013133200000 OCC = 4.00000000000000 4.00000000000000 ESUM = -57735.8684689410 JATOM = 1 J = 21 ESX = -36.1818841860000 OCC = 6.00000000000000 6.00000000000000 ESUM = -57762.5697822610 JATOM = 2 J = 1 ESX = -53.1123047220000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57798.7516664470 ESUM = -57851.8639711690 70. ITERATION :CINT Core integral, Spin Up atom 1 77.9974497438107 :CINT Core integral, Spin Up atom 2 1.99999999410888 IFFT-PARAMETERS USED: 26 26 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1118805 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6982749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6485783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45873 0.99543 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6543285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6978597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6478118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003446 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005730 :DIS : CHARGE DISTANCE ( 0.0005730 for atom 2 spin 1) 0.0009176 Big check 0.191D-03 0.334D-03 0.459D-03 MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6552153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6972502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6475345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.863971