Fe RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0013/26 AND INCREMENT 0.0138 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.6900000E+02 1S 1.000 -1.6900000E+02 2S 1.000 -4.2250000E+01 2S 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 3S 1.000 -1.8777778E+01 3S 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3D* 2.000 -1.8777778E+01 N 3D* 2.000 -1.8777778E+01 N 3D 2.500 -1.8777778E+01 N 3D 0.000 -1.8777778E+01 N 4S 1.000 -1.0562500E+01 N 4S 0.500 -1.0562500E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 5 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 921 RADIAL MESH POINTS REACH UP TO 16.042473921194997 A.U. Atomic configuration for atom: Fe1 Z= 26.00 Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.26E+00 1.974852E+00 -1.163005E+00 -5.144633E-01 9.50E-01 -1.00E+00 0.000000E+00 1.006404E+00 1S -505.22563 -505.22563 2S -60.12763 -60.12763 2P* -52.01018 -52.01018 2P -51.12983 -51.12983 3S -8.29702 -8.29702 3P* -5.91639 -5.91639 3P -5.80636 -5.80636 3D* -1.95785 -1.95785 3D -1.94576 -1.94576 4S -1.05997 -1.05997 2 350 2 7.14E-01 2.174855E+00 -8.005854E-01 -4.670392E-01 4.19E-01 8.33E-02 6.048884E-01 5.215395E-01 1S -507.26697 -507.26562 2S -59.60477 -59.57616 2P* -51.47337 -51.45134 2P -50.58153 -50.55896 3S -7.47048 -7.41183 3P* -5.09869 -5.04122 3P -4.99004 -4.93288 3D* -1.19389 -1.14105 3D -1.18293 -1.13020 4S -0.75165 -0.73040 3 350 3 8.55E-02 1.894869E+00 -7.807915E-01 -7.192741E-01 5.86E-01 9.60E-02 6.059210E-01 5.099373E-01 1S -512.61743 -512.61460 2S -59.78264 -59.73160 2P* -51.45277 -51.41353 2P -50.54433 -50.50408 3S -6.90714 -6.76821 3P* -4.50193 -4.36480 3P -4.38921 -4.25233 3D* -0.60551 -0.47858 3D -0.59458 -0.46784 4S -0.41932 -0.35993 4 350 4 5.35E-02 2.496212E+00 -3.979931E-01 -4.204807E-01 4.27E-01 -3.87E-02 1.640257E-01 2.027336E-01 1S -512.73153 -512.72980 2S -59.72842 -59.65752 2P* -51.50186 -51.44796 2P -50.58858 -50.53324 3S -6.69289 -6.51698 3P* -4.30443 -4.13174 3P -4.19142 -4.01938 3D* -0.43067 -0.27819 3D -0.42017 -0.26818 4S -0.36924 -0.30842 5 350 5 6.10E-03 8.879698E-01 -4.624159E+00 -4.596141E+00 2.33E-01 -1.50E-02 8.327702E-01 8.477805E-01 1S -513.04420 -513.04209 2S -59.89475 -59.81859 2P* -51.70620 -51.64826 2P -50.79077 -50.73130 3S -6.77531 -6.59752 3P* -4.38866 -4.21402 3P -4.27474 -4.10084 3D* -0.49708 -0.34102 3D -0.48620 -0.33060 4S -0.38656 -0.32466 6 350 6 1.03E-02 2.530851E+00 -3.952966E-01 -3.994263E-01 5.16E-02 6.17E-03 8.521051E-01 8.459391E-01 1S -512.95010 -512.94806 2S -59.86729 -59.78692 2P* -51.66694 -51.60578 2P -50.75219 -50.68942 3S -6.75178 -6.57201 3P* -4.36494 -4.18845 3P -4.25137 -4.07570 3D* -0.48075 -0.32379 3D -0.47000 -0.31353 4S -0.38539 -0.32401 7 350 7 2.61E-03 2.530851E+00 -3.968453E-01 -3.978843E-01 2.55E-02 -1.65E-03 8.138464E-01 8.154951E-01 1S -512.95794 -512.95587 2S -59.89445 -59.81162 2P* -51.69117 -51.62813 2P -50.77656 -50.71187 3S -6.76232 -6.58146 3P* -4.37484 -4.19730 3P -4.26121 -4.08454 3D* -0.48988 -0.33182 3D -0.47908 -0.32152 4S -0.38809 -0.32672 8 350 8 2.25E-03 2.462047E+00 -4.210187E-01 -4.219679E-01 4.63E-03 8.14E-04 8.553398E-01 8.545254E-01 1S -512.94976 -512.94766 2S -59.89746 -59.81294 2P* -51.69267 -51.62831 2P -50.77814 -50.71211 3S -6.76046 -6.57877 3P* -4.37293 -4.19461 3P -4.25934 -4.08191 3D* -0.48893 -0.33031 3D -0.47813 -0.32003 4S -0.38828 -0.32708 9 350 9 7.41E-04 1.974852E+00 -6.851653E-01 -6.856736E-01 3.00E-03 -5.66E-04 5.766027E-01 5.771688E-01 1S -512.94763 -512.94550 2S -59.90386 -59.81825 2P* -51.69794 -51.63275 2P -50.78347 -50.71658 3S -6.76176 -6.57955 3P* -4.37405 -4.19524 3P -4.26046 -4.08256 3D* -0.49021 -0.33127 3D -0.47940 -0.32099 4S -0.38883 -0.32806 10 350 10 3.64E-04 2.749016E+00 -3.651689E-01 -3.650361E-01 6.05E-04 -1.29E-04 6.889514E-01 6.890800E-01 1S -512.94420 -512.94205 2S -59.90768 -59.82079 2P* -51.70057 -51.63438 2P -50.78616 -50.71826 3S -6.76195 -6.57931 3P* -4.37410 -4.19489 3P -4.26051 -4.08223 3D* -0.49050 -0.33117 3D -0.47969 -0.32089 4S -0.38878 -0.32794 11 350 11 1.85E-04 1.947823E+00 -7.075628E-01 -7.076937E-01 1.88E-03 2.52E-04 8.543610E-01 8.541090E-01 1S -512.94455 -512.94240 2S -59.90909 -59.82157 2P* -51.70193 -51.63526 2P -50.78752 -50.71913 3S -6.76181 -6.57828 3P* -4.37398 -4.19394 3P -4.26039 -4.08131 3D* -0.49046 -0.33056 3D -0.47965 -0.32029 4S -0.38866 -0.32779 12 350 12 1.22E-04 1.974852E+00 -6.856798E-01 -6.855959E-01 8.82E-04 -7.16E-05 8.373115E-01 8.373831E-01 1S -512.94535 -512.94320 2S -59.91042 -59.82247 2P* -51.70328 -51.63628 2P -50.78887 -50.72014 3S -6.76205 -6.57868 3P* -4.37421 -4.19432 3P -4.26062 -4.08168 3D* -0.49068 -0.33085 3D -0.47986 -0.32057 4S -0.38869 -0.32787 13 350 13 6.40E-05 1.650928E+00 -1.043238E+00 -1.043305E+00 4.53E-04 4.29E-05 8.462437E-01 8.462007E-01 1S -512.94505 -512.94289 2S -59.91000 -59.82219 2P* -51.70283 -51.63594 2P -50.78842 -50.71980 3S -6.76184 -6.57846 3P* -4.37401 -4.19411 3P -4.26043 -4.08148 3D* -0.49053 -0.33070 3D -0.47972 -0.32042 4S -0.38866 -0.32784 14 350 14 3.10E-05 2.749016E+00 -3.650299E-01 -3.650186E-01 1.66E-04 -1.34E-05 8.023159E-01 8.023293E-01 1S -512.94525 -512.94310 2S -59.91012 -59.82236 2P* -51.70294 -51.63609 2P -50.78853 -50.71995 3S -6.76190 -6.57852 3P* -4.37408 -4.19417 3P -4.26049 -4.08153 3D* -0.49059 -0.33075 3D -0.47978 -0.32048 4S -0.38867 -0.32784 15 350 15 1.51E-05 1.650928E+00 -1.043268E+00 -1.043284E+00 4.81E-05 5.22E-06 8.541502E-01 8.541450E-01 1S -512.94526 -512.94311 2S -59.91010 -59.82237 2P* -51.70290 -51.63608 2P -50.78849 -50.71994 3S -6.76187 -6.57849 3P* -4.37405 -4.19414 3P -4.26046 -4.08151 3D* -0.49058 -0.33074 3D -0.47976 -0.32046 4S -0.38866 -0.32784 16 350 16 8.74E-06 2.711391E+00 -3.754945E-01 -3.754912E-01 1.13E-05 -2.19E-06 7.663234E-01 7.663256E-01 1S -512.94531 -512.94316 2S -59.91011 -59.82240 2P* -51.70290 -51.63610 2P -50.78850 -50.71996 3S -6.76188 -6.57849 3P* -4.37405 -4.19414 3P -4.26046 -4.08151 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 17 350 17 4.06E-06 1.843355E+00 -8.040232E-01 -8.040199E-01 1.29E-05 1.54E-06 8.742476E-01 8.742460E-01 1S -512.94535 -512.94319 2S -59.91010 -59.82241 2P* -51.70289 -51.63610 2P -50.78848 -50.71996 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 18 350 18 5.30E-07 1.047658E+00 -3.121553E+00 -3.121555E+00 2.21E-06 5.45E-07 5.946032E-01 5.946026E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70290 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08149 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 19 350 19 3.42E-07 2.496212E+00 -4.096129E-01 -4.096128E-01 3.13E-06 2.47E-07 2.204866E-01 2.204863E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63613 2P -50.78850 -50.71999 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 20 350 20 2.42E-07 1.047658E+00 -3.121554E+00 -3.121555E+00 1.12E-06 1.37E-07 8.396636E-01 8.396635E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 21 350 21 1.36E-07 2.530851E+00 -3.979004E-01 -3.979004E-01 7.26E-07 -7.45E-08 8.671278E-01 8.671278E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 22 350 22 7.34E-08 2.530851E+00 -3.979004E-01 -3.979004E-01 9.83E-08 2.27E-08 8.773590E-01 8.773589E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 Fe RHFS FOR SPIN 1 R-MT= 2.33000 R*V= -2.40018 V= -1.03012 FOR SPIN 2 R-MT= 2.33000 R*V= -2.21134 V= -0.94907 TOTAL CHARGE FOR SPIN 1 : 14.500000000029317 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.478722655939357 TOTAL CHARGE FOR SPIN 2 : 11.500000000029361 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.947610819705329 TOTAL CHARGE in sigma FOR SPIN 1 : 0.0000000000000000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.0000000000000000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.0000000000000000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.0000000000000000 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -512.945382 -512.943228 1.00 1.00 1.0000 T 1S -512.945382 -512.943228 1.00 1.00 1.0000 T 2S -59.910118 -59.822437 1.00 1.00 1.0000 T 2S -59.910118 -59.822437 1.00 1.00 1.0000 T 2P* -51.702905 -51.636124 1.00 1.00 1.0000 T 2P* -51.702905 -51.636124 1.00 1.00 1.0000 T 2P -50.788502 -50.719985 2.00 2.00 1.0000 T 2P -50.788502 -50.719985 2.00 2.00 1.0000 T 3S -6.761868 -6.578482 1.00 1.00 0.9994 T 3S -6.761868 -6.578482 1.00 1.00 0.9994 T 3P* -4.374049 -4.194129 1.00 1.00 0.9977 F 3P* -4.374049 -4.194129 1.00 1.00 0.9977 F 3P -4.260458 -4.081496 2.00 2.00 0.9975 F 3P -4.260458 -4.081496 2.00 2.00 0.9975 F 3D* -0.490583 -0.330738 2.00 2.00 0.9187 F 3D* -0.490583 -0.330738 2.00 2.00 0.9187 F 3D -0.479767 -0.320460 2.50 0.00 0.9269 F 3D -0.479767 -0.320460 2.50 0.00 0.9269 F 4S -0.388659 -0.327836 1.00 0.50 0.3001 F 4S -0.388659 -0.327836 1.00 0.50 0.3001 F TOTAL CORE-CHARGE: 12.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 11.998812 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001188 TOTAL ENERGY (RYD): -2540.606906 SUM OF EI:-1.4939642E+03 NUC:-6.0896862E+03 COUL:-3.9271776E+03 V-XC SPIN 1:-7.4500232E+01 E-XC SPIN 1:-5.6381099E+01 V-XC SPIN 2:-6.7011477E+01 E-XC SPIN 2:-5.0518994E+01 Fe RHFS ORTHOGONALITY INTEGRALS 2S 1S -0.0000000 2S 1S -0.0000000 3S 1S -0.0000000 3S 2S -0.0000000 3S 1S -0.0000000 3S 2S -0.0000000 3P* 2P* -0.0000000 3P* 2P* -0.0000000 3P 2P -0.0000000 3P 2P -0.0000000 4S 1S -0.0000000 4S 2S -0.0000000 4S 3S 0.0000000 4S 1S -0.0000000 4S 2S -0.0000000 4S 3S 0.0000000