JATOM = 1 J = 1 ESX = -2053.47206375200 OCC = 2.00000000000000 2.00000000000000 ESUM = -6070.66850083700 JATOM = 1 J = 2 ESX = -237.146289032000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8124.14056458900 JATOM = 1 J = 3 ESX = -203.958153588000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8361.28685362100 JATOM = 1 J = 4 ESX = -400.576385392000 OCC = 4.00000000000000 4.00000000000000 ESUM = -8565.24500720900 JATOM = 1 J = 5 ESX = -23.8176594880000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8965.82139260100 JATOM = 2 J = 1 ESX = -3441.22894703200 OCC = 2.00000000000000 2.00000000000000 ESUM = -8989.63905208900 JATOM = 2 J = 2 ESX = -433.750140520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12430.8679991210 JATOM = 2 J = 3 ESX = -387.177411416000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12864.6181396410 JATOM = 2 J = 4 ESX = -752.856268064000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13251.7955510570 JATOM = 2 J = 5 ESX = -52.7744883760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14004.6518191210 JATOM = 2 J = 6 ESX = -37.1301438640000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14057.4263074970 JATOM = 2 J = 7 ESX = -71.3076926080000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14094.5564513610 ESUM = -14165.8641439690 28. ITERATION :CINT Core integral, Spin Up atom 1 11.9991691264164 :CINT Core integral, Spin Up atom 2 17.9992898541987 :CINT Core integral, Spin Up atom 3 0.000000000000000E+000 IFFT-PARAMETERS USED: 18 18 30 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6667358 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122218 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6698279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122464 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000354 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000103 :DIS : CHARGE DISTANCE ( 0.0001013 for atom 1 spin 1) 0.0002941 Big check 0.338D-04 0.440D-04 0.490D-04 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6698401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864144 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 3.181 0.000 0.000 3.181 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 :FOR003: 3.ATOM 35.147 0.000 0.000 -35.147 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 3.181 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.147 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 3.181000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.147000000 partial forces