EORB -1.056194 JATOM = 1 J = 1 ESX = -4104.37962346400 OCC = 2.00000000000000 2.00000000000000 ESUM = -5427.99620329400 JATOM = 1 J = 2 ESX = -471.839699360000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.37582675800 JATOM = 1 J = 3 ESX = -405.451958768000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2155261180 JATOM = 1 J = 4 ESX = -796.226025968000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6674848860 JATOM = 1 J = 5 ESX = -45.1276786320000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8935108540 JATOM = 2 J = 1 ESX = -1040.39765696000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0211894860 JATOM = 2 J = 2 ESX = -72.4599663680000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4188464460 JATOM = 2 J = 3 ESX = -46.8684312960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8788128140 JATOM = 2 J = 4 ESX = -92.9770298720000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7472441100 ESUM = -12503.7242739820 703. ITERATION :CINT Core integral, Spin Up atom 1 11.9982789619045 :CINT Core integral, Spin Up atom 2 9.99608054221041 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= 12.6722837 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952318 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000301 :DIS : CHARGE DISTANCE ( 0.0002834 for atom 1 spin 1) 0.0012538 Big check 0.945D-04 0.142D-03 0.157D-03 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6951758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.662 0.000 0.000 11.662 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 8.195 0.000 0.000 -8.195 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 6.733 6.733 6.733 partial forces :FCA002: 2.ATOM -4.731 -4.731 -4.731 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.733058480 6.733058480 6.733058480 partial forces :FGL002: 2.ATOM -4.731385204 -4.731385204 -4.731385204 partial forces