JATOM = 1 J = 1 ESX = -2052.55069562400 OCC = 2.00000000000000 2.00000000000000 ESUM = -15990.1425171250 JATOM = 1 J = 2 ESX = -236.232028896000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18042.6932127490 JATOM = 1 J = 3 ESX = -203.043430496000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18278.9252416450 JATOM = 1 J = 4 ESX = -398.747012640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -18481.9686721410 JATOM = 1 J = 5 ESX = -22.8925646480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18880.7156847810 JATOM = 2 J = 1 ESX = -608.414611288000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18903.6082494290 JATOM = 2 J = 2 ESX = -46.9104222480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19512.0228607170 JATOM = 2 J = 3 ESX = -32.5337254960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19558.9332829650 JATOM = 2 J = 4 ESX = -64.5287161280000 OCC = 4.00000000000000 4.00000000000000 ESUM = -19591.4670084610 JATOM = 3 J = 1 ESX = -146.098960380000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19655.9957245890 JATOM = 4 J = 1 ESX = -11378.5985176320 OCC = 2.00000000000000 2.00000000000000 ESUM = -19802.0946849690 JATOM = 4 J = 2 ESX = -1806.53573599200 OCC = 2.00000000000000 2.00000000000000 ESUM = -31180.6932026010 JATOM = 4 J = 3 ESX = -1703.39288011200 OCC = 2.00000000000000 2.00000000000000 ESUM = -32987.2289385930 JATOM = 4 J = 4 ESX = -3163.86300433600 OCC = 4.00000000000000 4.00000000000000 ESUM = -34690.6218187050 JATOM = 4 J = 5 ESX = -382.555497488000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37854.4848230410 JATOM = 4 J = 6 ESX = -339.091639360000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38237.0403205290 JATOM = 4 J = 7 ESX = -630.835428696000 OCC = 4.00000000000000 4.00000000000000 ESUM = -38576.1319598890 JATOM = 4 J = 8 ESX = -478.660661112000 OCC = 4.00000000000000 4.00000000000000 ESUM = -39206.9673885850 JATOM = 4 J = 9 ESX = -702.797105136000 OCC = 6.00000000000000 6.00000000000000 ESUM = -39685.6280496970 JATOM = 4 J = 10 ESX = -73.3795784280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40388.4251548330 JATOM = 4 J = 11 ESX = -57.3923722680000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40461.8047332610 JATOM = 4 J = 12 ESX = -104.722725280000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40519.1971055290 JATOM = 4 J = 13 ESX = -52.3357129040000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40623.9198308090 JATOM = 4 J = 14 ESX = -75.8862686160000 OCC = 6.00000000000000 6.00000000000000 ESUM = -40676.2555437130 ESUM = -40752.1418123290 27. ITERATION :CINT Core integral, Spin Up atom 1 11.9984364673602 :CINT Core integral, Spin Up atom 2 9.99907707244806 :CINT Core integral, Spin Up atom 3 1.99999999837427 :CINT Core integral, Spin Up atom 4 45.9971985619573 IFFT-PARAMETERS USED: 20 20 42 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6244625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191857 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6349521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657485 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191859 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000234 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000738 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000822 :DIS : CHARGE DISTANCE ( 0.0000911 for atom 1 spin 1) 0.0005409 Big check 0.304D-04 0.513D-04 0.676D-04 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6349549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657484 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191859 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390189 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141812 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 22.815 0.000 0.000 -22.815 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 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 :FOR004: 4.ATOM 135.892 0.000 0.000 135.892 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 -22.815 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.892 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 -22.815000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.892000000 partial forces