EORB 0.000000 JATOM = 1 J = 1 ESX = -18908.1341121220 OCC = 2.00000000000000 2.00000000000000 ESUM = -23162.4775199760 JATOM = 1 J = 2 ESX = -3587.98364210600 OCC = 2.00000000000000 2.00000000000000 ESUM = -42070.6116320980 JATOM = 1 J = 3 ESX = -3462.83780270200 OCC = 2.00000000000000 2.00000000000000 ESUM = -45658.5952742040 JATOM = 1 J = 4 ESX = -5530.78970423600 OCC = 4.00000000000000 4.00000000000000 ESUM = -49121.4330769060 JATOM = 1 J = 5 ESX = -916.889718054000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54652.2227811420 JATOM = 1 J = 6 ESX = -860.295100908000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55569.1124991960 JATOM = 1 J = 7 ESX = -1395.54045444400 OCC = 4.00000000000000 4.00000000000000 ESUM = -56429.4076001040 JATOM = 1 J = 8 ESX = -1220.56047462400 OCC = 4.00000000000000 4.00000000000000 ESUM = -57824.9480545480 JATOM = 1 J = 9 ESX = -1734.51014502600 OCC = 6.00000000000000 6.00000000000000 ESUM = -59045.5085291720 JATOM = 1 J = 10 ESX = -238.308693216000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60780.0186741980 JATOM = 1 J = 11 ESX = -212.546017038000 OCC = 2.00000000000000 2.00000000000000 ESUM = -61018.3273674140 JATOM = 1 J = 12 ESX = -338.521660928000 OCC = 4.00000000000000 4.00000000000000 ESUM = -61230.8733844520 JATOM = 1 J = 13 ESX = -257.820559496000 OCC = 4.00000000000000 4.00000000000000 ESUM = -61569.3950453800 JATOM = 1 J = 14 ESX = -363.235663632000 OCC = 6.00000000000000 6.00000000000000 ESUM = -61827.2156048760 JATOM = 1 J = 15 ESX = -52.7237327440000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62190.4512685080 JATOM = 1 J = 16 ESX = -42.4137073740000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62243.1750012520 JATOM = 1 J = 17 ESX = -63.2527326240000 OCC = 4.00000000000000 4.00000000000000 ESUM = -62285.5887086260 JATOM = 1 J = 18 ESX = -203.870263128000 OCC = 6.00000000000000 6.00000000000000 ESUM = -62348.8414412500 JATOM = 1 J = 19 ESX = -263.367990720000 OCC = 8.00000000000000 8.00000000000000 ESUM = -62552.7117043780 JATOM = 1 J = 20 ESX = -33.2373254960000 OCC = 4.00000000000000 4.00000000000000 ESUM = -62816.0796950980 JATOM = 1 J = 21 ESX = -45.0161145720000 OCC = 6.00000000000000 6.00000000000000 ESUM = -62849.3170205940 JATOM = 2 J = 1 ESX = -145.590263964000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62894.3331351660 ESUM = -63039.9233991300 53. ITERATION :CINT Core integral, Spin Up atom 1 77.9980400993188 :CINT Core integral, Spin Up atom 2 1.99999999821918 IFFT-PARAMETERS USED: 30 30 30 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0473282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.8801972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3200470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.56762 1.00388 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9881019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1800096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4159442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2490180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0748167 :DIS : CHARGE DISTANCE ( 0.2490180 for atom 1 spin 1) 0.3986514 Big check 0.830D-01 0.110D+00 0.133D+00 MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9924482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1771434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4152042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.923399