EORB -0.639797 JATOM = 1 J = 1 ESX = -2053.84108017600 OCC = 2.00000000000000 2.00000000000000 ESUM = -6327.68353332500 JATOM = 1 J = 2 ESX = -237.539432280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8381.52461350100 JATOM = 1 J = 3 ESX = -204.347984628000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8619.06404578100 JATOM = 1 J = 4 ESX = -401.356640920000 OCC = 4.00000000000000 4.00000000000000 ESUM = -8823.41203040900 JATOM = 1 J = 5 ESX = -24.2226811720000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9224.76867132900 JATOM = 2 J = 1 ESX = -3672.11283284400 OCC = 2.00000000000000 2.00000000000000 ESUM = -9248.99135250100 JATOM = 2 J = 2 ESX = -469.175754212000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12921.1041853450 JATOM = 2 J = 3 ESX = -420.566113404000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13390.2799395570 JATOM = 2 J = 4 ESX = -816.577181192000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13810.8460529610 JATOM = 2 J = 5 ESX = -59.6269372440000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14627.4232341530 JATOM = 2 J = 6 ESX = -43.0057307760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14687.0501713970 JATOM = 2 J = 7 ESX = -82.5589849040000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14730.0559021730 ESUM = -14812.6148870770 505. ITERATION :CINT Core integral, Spin Up atom 1 11.9990668391722 :CINT Core integral, Spin Up atom 2 17.9996026973181 IFFT-PARAMETERS USED: 18 18 26 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003593 :DIS : CHARGE DISTANCE ( 0.0003593 for atom 2 spin 1) 0.0011944 Big check 0.120D-03 0.215D-03 0.299D-03 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 1 MB MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168403 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614887 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR002: 2.ATOM 367.726 0.000 0.000 367.726 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.726 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.726000000 partial forces