:WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! :WARN : Iteration 399 occurs more than once in this scf file!!! EORB -0.586294 JATOM = 1 J = 1 ESX = -2052.84779635600 OCC = 2.00000000000000 2.00000000000000 ESUM = -15990.5891092310 JATOM = 1 J = 2 ESX = -236.556457340000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18043.4369055870 JATOM = 1 J = 3 ESX = -203.364537196000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18279.9933629270 JATOM = 1 J = 4 ESX = -399.389809088000 OCC = 4.00000000000000 4.00000000000000 ESUM = -18483.3579001230 JATOM = 1 J = 5 ESX = -23.2126128000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18882.7477092110 JATOM = 2 J = 1 ESX = -608.332901908000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18905.9603220110 JATOM = 2 J = 2 ESX = -46.8473328040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19514.2932239190 JATOM = 2 J = 3 ESX = -32.4690177480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19561.1405567230 JATOM = 2 J = 4 ESX = -64.3994903440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -19593.6095744710 JATOM = 3 J = 1 ESX = -146.034545672000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19658.0090648150 JATOM = 4 J = 1 ESX = -11378.5304635720 OCC = 2.00000000000000 2.00000000000000 ESUM = -19804.0436104870 JATOM = 4 J = 2 ESX = -1806.46728209600 OCC = 2.00000000000000 2.00000000000000 ESUM = -31182.5740740590 JATOM = 4 J = 3 ESX = -1703.32447772400 OCC = 2.00000000000000 2.00000000000000 ESUM = -32989.0413561550 JATOM = 4 J = 4 ESX = -3163.72615912800 OCC = 4.00000000000000 4.00000000000000 ESUM = -34692.3658338790 JATOM = 4 J = 5 ESX = -382.487012564000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37856.0919930070 JATOM = 4 J = 6 ESX = -339.023156116000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38238.5790055710 JATOM = 4 J = 7 ESX = -630.698473528000 OCC = 4.00000000000000 4.00000000000000 ESUM = -38577.6021616870 JATOM = 4 J = 8 ESX = -478.523653056000 OCC = 4.00000000000000 4.00000000000000 ESUM = -39208.3006352150 JATOM = 4 J = 9 ESX = -702.591597300000 OCC = 6.00000000000000 6.00000000000000 ESUM = -39686.8242882710 JATOM = 4 J = 10 ESX = -73.3116786360000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40389.4158855710 JATOM = 4 J = 11 ESX = -57.3245246920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40462.7275642070 JATOM = 4 J = 12 ESX = -104.587156896000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40520.0520888990 JATOM = 4 J = 13 ESX = -52.2004385360000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40624.6392457950 JATOM = 4 J = 14 ESX = -75.6834270120000 OCC = 6.00000000000000 6.00000000000000 ESUM = -40676.8396843310 ESUM = -40752.5231113430 399. ITERATION :CINT Core integral, Spin Up atom 1 11.9984737582803 :CINT Core integral, Spin Up atom 2 9.99907003947236 :CINT Core integral, Spin Up atom 3 1.99999999837459 :CINT Core integral, Spin Up atom 4 45.9971960306086 IFFT-PARAMETERS USED: 20 20 42 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027933 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189394 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000483 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000794 :DIS : CHARGE DISTANCE ( 0.0005794 for atom 1 spin 1) 0.0025582 Big check 0.193D-03 0.290D-03 0.320D-03