JATOM = 1 J = 1 ESX = -2052.54827153200 OCC = 2.00000000000000 2.00000000000000 ESUM = -9952.85952381500 JATOM = 1 J = 2 ESX = -236.245440288000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12005.4077953470 JATOM = 1 J = 3 ESX = -203.055193656000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12241.6532356350 JATOM = 1 J = 4 ESX = -398.770812496000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12444.7084292910 JATOM = 2 J = 1 ESX = -6880.70967672000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12843.4792417870 JATOM = 2 J = 2 ESX = -865.734774720000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19724.1889185070 JATOM = 2 J = 3 ESX = -772.591613560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -20589.9236932270 JATOM = 2 J = 4 ESX = -1502.18557001600 OCC = 4.00000000000000 4.00000000000000 ESUM = -21362.5153067870 JATOM = 2 J = 5 ESX = -103.791532128000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22864.7008768030 JATOM = 2 J = 6 ESX = -72.5034589360000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22968.4924089310 JATOM = 2 J = 7 ESX = -139.102458976000 OCC = 4.00000000000000 4.00000000000000 ESUM = -23040.9958678670 ESUM = -23180.0983268430 27. ITERATION :CINT Core integral, Spin Up atom 1 9.99999999198631 :CINT Core integral, Spin Up atom 2 17.9990380838140 IFFT-PARAMETERS USED: 26 28 14 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.9890211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6143151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 184.00000 183.99609 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.9929221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6143174 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 184.00000 184.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000058 :DIS : CHARGE DISTANCE ( 0.0000058 for atom 2 spin 1) 0.0000289 Big check 0.194D-05 0.355D-05 0.482D-05 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 1 MB MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.9929237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6143168 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 184.00000 184.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -23180.098327 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 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 :FOR002: 2.ATOM 152.392 7.318 -152.216 0.000 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 7.318 -152.216 0.000 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 7.318000000 -152.216000000 0.000000000 partial forces