JATOM = 1 J = 1 ESX = -12883.2082980000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15805.9691060470 JATOM = 1 J = 2 ESX = -1844.17547088800 OCC = 2.00000000000000 2.00000000000000 ESUM = -28689.1774040470 JATOM = 1 J = 3 ESX = -1703.29859126400 OCC = 2.00000000000000 2.00000000000000 ESUM = -30533.3528749350 JATOM = 1 J = 4 ESX = -3252.63549606400 OCC = 4.00000000000000 4.00000000000000 ESUM = -32236.6514661990 JATOM = 1 J = 5 ESX = -317.256088712000 OCC = 2.00000000000000 2.00000000000000 ESUM = -35489.2869622630 JATOM = 1 J = 6 ESX = -262.615566184000 OCC = 2.00000000000000 2.00000000000000 ESUM = -35806.5430509750 JATOM = 1 J = 7 ESX = -499.105431616000 OCC = 4.00000000000000 4.00000000000000 ESUM = -36069.1586171590 JATOM = 1 J = 8 ESX = -305.758744480000 OCC = 4.00000000000000 4.00000000000000 ESUM = -36568.2640487750 JATOM = 1 J = 9 ESX = -451.002383664000 OCC = 6.00000000000000 6.00000000000000 ESUM = -36874.0227932550 JATOM = 2 J = 1 ESX = -1039.98294527200 OCC = 2.00000000000000 2.00000000000000 ESUM = -37325.0251769190 JATOM = 2 J = 2 ESX = -72.0096795120000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38365.0081221910 JATOM = 2 J = 3 ESX = -46.4202491600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38437.0178017030 JATOM = 2 J = 4 ESX = -92.0801776160000 OCC = 4.00000000000000 4.00000000000000 ESUM = -38483.4380508630 ESUM = -38575.5182284790 24. ITERATION :CINT Core integral, Spin Up atom 1 27.9999997307642 :CINT Core integral, Spin Up atom 2 9.99765860364591 IFFT-PARAMETERS USED: 22 22 22 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.7965752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 42.4696791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.0788274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 232.00000 231.99060 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.8059727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 42.4696743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.0788325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 232.00000 232.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000046 :DIS : CHARGE DISTANCE ( 0.0000230 for atom 1 spin 1) 0.0001106 Big check 0.767D-05 0.117D-04 0.138D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 0 MB MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.8059759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 42.4696739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.0788321 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 232.00000 232.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -38575.518228 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.528 0.000 0.000 15.528 partial forces 0.7071068 0.4082483 0.5773503 0.7071068-0.7071068 0.0000000 -0.7071068 0.4082483 0.5773503 0.4082483 0.4082483-0.8164966 0.0000000-0.8164966 0.5773503 0.5773502 0.5773502 0.5773502 :FOR002: 2.ATOM 7.686 0.000 0.000 7.686 partial forces 0.7071068 0.4082483 0.5773503 0.7071068-0.7071068 0.0000000 -0.7071068 0.4082483 0.5773503 0.4082483 0.4082483-0.8164966 0.0000000-0.8164966 0.5773503 0.5773502 0.5773502 0.5773502 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.965 8.965 8.965 partial forces :FCA002: 2.ATOM 4.438 4.438 4.438 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.965094502 8.965094502 8.965094502 partial forces :FGL002: 2.ATOM 4.437513932 4.437513932 4.437513932 partial forces