EORB -0.38573550 JATOM = 1 J = 1 ESX = -17024.9118162220 OCC = 2.00000000000000 2.00000000000000 ESUM = -20848.8884544799 JATOM = 1 J = 2 ESX = -3177.28349777400 OCC = 2.00000000000000 2.00000000000000 ESUM = -37873.8002707019 JATOM = 1 J = 3 ESX = -3062.74689771000 OCC = 2.00000000000000 2.00000000000000 ESUM = -41051.0837684759 JATOM = 1 J = 4 ESX = -4999.54059318800 OCC = 4.00000000000000 4.00000000000000 ESUM = -44113.8306661859 JATOM = 1 J = 5 ESX = -800.065211756000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49113.3712593739 JATOM = 1 J = 6 ESX = -748.207361832000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49913.4364711299 JATOM = 1 J = 7 ESX = -1236.96976821200 OCC = 4.00000000000000 4.00000000000000 ESUM = -50661.6438329619 JATOM = 1 J = 8 ESX = -1073.49951004000 OCC = 4.00000000000000 4.00000000000000 ESUM = -51898.6136011739 JATOM = 1 J = 9 ESX = -1531.34999244000 OCC = 6.00000000000000 6.00000000000000 ESUM = -52972.1131112139 JATOM = 1 J = 10 ESX = -201.923647458000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54503.4631036539 JATOM = 1 J = 11 ESX = -178.596695940000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54705.3867511119 JATOM = 1 J = 12 ESX = -289.554851860000 OCC = 4.00000000000000 4.00000000000000 ESUM = -54883.9834470519 JATOM = 1 J = 13 ESX = -215.481856484000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55173.5382989119 JATOM = 1 J = 14 ESX = -304.576339272000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55389.0201553959 JATOM = 1 J = 15 ESX = -42.8121989800000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55693.5964946679 JATOM = 1 J = 16 ESX = -33.7730129200000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55736.4086936479 JATOM = 1 J = 17 ESX = -51.5397689760000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55770.1817065679 JATOM = 1 J = 18 ESX = -158.608515426000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55821.7214755439 JATOM = 1 J = 19 ESX = -205.001435200000 OCC = 8.00000000000000 8.00000000000000 ESUM = -55980.3299909699 JATOM = 1 J = 20 ESX = -25.1216783640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56185.3314261699 JATOM = 1 J = 21 ESX = -34.1101305060000 OCC = 6.00000000000000 6.00000000000000 ESUM = -56210.4531045339 JATOM = 2 J = 1 ESX = -72.4896650080000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56244.5632350399 ESUM = -56317.0529000479 117. ITERATION :CINT Core integral, Spin Up atom 1 77.9967426101809 :CINT Core integral, Spin Up atom 2 1.99999999860813 Allocating CLM-arrays 3 MB Allocating nwav-arrays 0 MB Allocating cfft-array 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9402432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3658901 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6905882 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9433804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3663358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004082 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002808 :DIS : CHARGE DISTANCE ( 0.0004082 for atom 1 spin 1) 0.0006890 Big check 0.136D-03 0.248D-03 0.345D-03 QMIX5: MAXMQ = 191 MAXMIX = 8192 MSR1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9433585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3663366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05290005 Time all 2.000000000000000E-002 Time to setup 0.000000000000000E+000 Time to analyze 1.000000000000000E-002 Time to readin 0.000000000000000E+000 TIme to scale 0.000000000000000E+000 Time for MSEC 0.000000000000000E+000 Time for output 1.000000000000000E-002