EORB -1.24427067 JATOM = 1 J = 1 ESX = -2048.54883441200 OCC = 2.00000000000000 2.00000000000000 ESUM = -24611.7726120069 JATOM = 1 J = 2 ESX = -236.307612524000 OCC = 2.00000000000000 2.00000000000000 ESUM = -26660.3214464189 JATOM = 1 J = 3 ESX = -203.512890956000 OCC = 2.00000000000000 2.00000000000000 ESUM = -26896.6290589429 JATOM = 1 J = 4 ESX = -399.704621656000 OCC = 4.00000000000000 4.00000000000000 ESUM = -27100.1419498989 JATOM = 1 J = 5 ESX = -23.3645473080000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27499.8465715550 JATOM = 2 J = 1 ESX = -2048.54953183200 OCC = 2.00000000000000 2.00000000000000 ESUM = -27523.2111188629 JATOM = 2 J = 2 ESX = -236.308516812000 OCC = 2.00000000000000 2.00000000000000 ESUM = -29571.7606506949 JATOM = 2 J = 3 ESX = -203.513764572000 OCC = 2.00000000000000 2.00000000000000 ESUM = -29808.0691675070 JATOM = 2 J = 4 ESX = -399.706374248000 OCC = 4.00000000000000 4.00000000000000 ESUM = -30011.5829320789 JATOM = 2 J = 5 ESX = -23.3657196800000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30411.2893063269 JATOM = 3 J = 1 ESX = -6868.77805519200 OCC = 2.00000000000000 2.00000000000000 ESUM = -30434.6550260069 JATOM = 3 J = 2 ESX = -864.614792928000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37303.4330811989 JATOM = 3 J = 3 ESX = -772.458775856000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38168.0478741269 JATOM = 3 J = 4 ESX = -1502.00927819200 OCC = 4.00000000000000 4.00000000000000 ESUM = -38940.5066499829 JATOM = 3 J = 5 ESX = -103.606439768000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40442.5159281750 JATOM = 3 J = 6 ESX = -72.6431471280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40546.1223679430 JATOM = 3 J = 7 ESX = -139.366361520000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40618.7655150710 JATOM = 4 J = 1 ESX = -10929.7864919000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40758.1318765910 JATOM = 4 J = 2 ESX = -1723.81119259200 OCC = 2.00000000000000 2.00000000000000 ESUM = -51687.9183684910 JATOM = 4 J = 3 ESX = -1624.28297151600 OCC = 2.00000000000000 2.00000000000000 ESUM = -53411.7295610830 JATOM = 4 J = 4 ESX = -3024.39610268000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55036.0125325990 JATOM = 4 J = 5 ESX = -360.550605608000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58060.4086352790 JATOM = 4 J = 6 ESX = -318.700836964000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58420.9592408870 JATOM = 4 J = 7 ESX = -594.093950280000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58739.6600778510 JATOM = 4 J = 8 ESX = -446.708865000000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59333.7540281310 JATOM = 4 J = 9 ESX = -656.199745236000 OCC = 6.00000000000000 6.00000000000000 ESUM = -59780.4628931310 JATOM = 4 J = 10 ESX = -67.4002362040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60436.6626383670 JATOM = 4 J = 11 ESX = -52.1862316200000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60504.0628745710 JATOM = 4 J = 12 ESX = -95.2726070560000 OCC = 4.00000000000000 4.00000000000000 ESUM = -60556.2491061910 JATOM = 4 J = 13 ESX = -45.5022850960000 OCC = 4.00000000000000 4.00000000000000 ESUM = -60651.5217132470 JATOM = 4 J = 14 ESX = -65.9362483320000 OCC = 6.00000000000000 6.00000000000000 ESUM = -60697.0239983430 ESUM = -60762.9602466750 507. ITERATION :CINT Core integral, Spin Up atom 1 11.9990676757988 :CINT Core integral, Spin Up atom 2 11.9990677315583 :CINT Core integral, Spin Up atom 3 17.9991690774478 :CINT Core integral, Spin Up atom 4 45.9975858122791 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating cfft-array 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4068598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0370851 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8106938 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0565666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.92188 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4133902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556320 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0143624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012584 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007639 :DIS : CHARGE DISTANCE ( 0.0143624 for atom 2 spin 1) 0.0563467 Big check 0.479D-02 0.566D-02 0.563D-02 allocating PS: 1 MB allocating SB: 1 MB allocating Y,S: 7 MB MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4133091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556444 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120585 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96024667 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 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 :FOR003: 3.ATOM 65.551 -65.551 -0.252 0.000 partial forces 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 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 0.000 partial forces :FCA003: 3.ATOM -0.252 0.000 -65.551 partial forces :FCA004: 4.ATOM 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.252000000 0.000000000 -65.551000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces Time all 0.260000000000000 Time to setup 0.000000000000000E+000 Time to analyze 0.120000000000000 Time to readin 6.000000000000000E-002 TIme to scale 1.000000000000001E-002 Time for MSEC 3.000000000000000E-002 Time for output 4.000000000000001E-002