Ba 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 0.0006/56 AND INCREMENT 0.0159 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -7.8400000E+02 1S 1.000 -7.8400000E+02 2S 1.000 -1.9600000E+02 2S 1.000 -1.9600000E+02 2P* 1.000 -1.9600000E+02 2P* 1.000 -1.9600000E+02 2P 2.000 -1.9600000E+02 2P 2.000 -1.9600000E+02 3S 1.000 -8.7111111E+01 3S 1.000 -8.7111111E+01 3P* 1.000 -8.7111111E+01 3P* 1.000 -8.7111111E+01 3P 2.000 -8.7111111E+01 3P 2.000 -8.7111111E+01 3D* 2.000 -8.7111111E+01 3D* 2.000 -8.7111111E+01 3D 3.000 -8.7111111E+01 3D 3.000 -8.7111111E+01 4S 1.000 -4.9000000E+01 4S 1.000 -4.9000000E+01 4P* 1.000 -4.9000000E+01 4P* 1.000 -4.9000000E+01 4P 2.000 -4.9000000E+01 4P 2.000 -4.9000000E+01 4D* 2.000 -4.9000000E+01 4D* 2.000 -4.9000000E+01 4D 3.000 -4.9000000E+01 4D 3.000 -4.9000000E+01 5S 1.000 -3.1360000E+01 5S 1.000 -3.1360000E+01 5P* 1.000 -3.1360000E+01 5P* 1.000 -3.1360000E+01 5P 2.000 -3.1360000E+01 5P 2.000 -3.1360000E+01 6S 1.000 -2.1777778E+01 N 6S 1.000 -2.1777778E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 897 RADIAL MESH POINTS REACH UP TO 15.8748844949045 A.U. Ba RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 3.82E-01 4.229747E+00 -3.295263E-01 -2.385122E-01 9.91E-01 -1.00E+00 0.000000E+00 1.007311E+00 1S -2718.49489 -2718.49489 2S -430.29645 -430.29645 2P* -405.69571 -405.69571 2P -377.97228 -377.97228 3S -90.05276 -90.05276 3P* -79.74534 -79.74534 3P -74.32055 -74.32055 3D* -56.26179 -56.26179 3D -55.09362 -55.09362 4S -17.18903 -17.18903 4P* -13.45134 -13.45134 4P -12.37772 -12.37772 4D* -6.27669 -6.27669 4D -6.09977 -6.09977 5S -2.51065 -2.51065 5P* -1.55932 -1.55932 5P -1.41672 -1.41672 6S -0.40575 -0.40575 2 350 2 2.78E-01 4.229747E+00 -3.022221E-01 -2.364764E-01 1.12E-01 -2.66E-02 5.209812E-01 5.475537E-01 1S -2724.48321 -2724.48321 2S -431.35929 -431.35929 2P* -406.62478 -406.62478 2P -378.79320 -378.79320 3S -90.78530 -90.78530 3P* -80.41390 -80.41390 3P -74.98511 -74.98511 3D* -56.80677 -56.80677 3D -55.64092 -55.64092 4S -17.62678 -17.62678 4P* -13.85505 -13.85505 4P -12.75561 -12.75561 4D* -6.59000 -6.59000 4D -6.40576 -6.40576 5S -2.55847 -2.55847 5P* -1.58263 -1.58263 5P -1.43297 -1.43297 6S -0.36015 -0.36015 3 350 3 6.86E-02 2.345623E+00 -9.382743E-01 -8.780041E-01 3.50E-01 -2.36E-02 6.350459E-01 6.586677E-01 1S -2735.07092 -2735.07092 2S -432.50713 -432.50713 2P* -407.26314 -407.26314 2P -379.26718 -379.26718 3S -91.26975 -91.26975 3P* -80.76411 -80.76411 3P -75.32152 -75.32152 3D* -57.00801 -57.00801 3D -55.84546 -55.84546 4S -17.88604 -17.88604 4P* -14.07107 -14.07107 4P -12.95030 -12.95030 4D* -6.73542 -6.73542 4D -6.54624 -6.54624 5S -2.54589 -2.54589 5P* -1.54449 -1.54449 5P -1.38695 -1.38695 6S -0.23412 -0.23412 4 350 4 1.80E-02 2.000110E+00 -1.336051E+00 -1.312460E+00 3.47E-02 1.18E-02 3.726828E-01 3.608445E-01 1S -2736.13539 -2736.13539 2S -432.46796 -432.46796 2P* -407.25567 -407.25567 2P -379.22568 -379.22568 3S -91.27422 -91.27422 3P* -80.75397 -80.75397 3P -75.31736 -75.31736 3D* -56.93701 -56.93701 3D -55.77726 -55.77726 4S -17.89143 -17.89143 4P* -14.06983 -14.06983 4P -12.94405 -12.94405 4D* -6.71328 -6.71328 4D -6.52272 -6.52272 5S -2.49498 -2.49498 5P* -1.49517 -1.49517 5P -1.33886 -1.33886 6S -0.23239 -0.23239 5 350 5 1.60E-02 3.075429E+00 -4.470114E-01 -4.542986E-01 1.29E-02 5.62E-03 7.393804E-01 7.337559E-01 1S -2736.27799 -2736.27799 2S -432.26960 -432.26960 2P* -407.15603 -407.15603 2P -379.09962 -379.09962 3S -91.22871 -91.22871 3P* -80.69412 -80.69412 3P -75.27161 -75.27161 3D* -56.79854 -56.79854 3D -55.64301 -55.64301 4S -17.88392 -17.88392 4P* -14.05643 -14.05643 4P -12.92731 -12.92731 4D* -6.67973 -6.67973 4D -6.48802 -6.48802 5S -2.46706 -2.46706 5P* -1.47594 -1.47594 5P -1.32318 -1.32318 6S -0.23485 -0.23485 6 350 6 7.73E-03 3.026811E+00 -4.677952E-01 -4.714391E-01 1.28E-02 -2.33E-03 4.152052E-01 4.175385E-01 1S -2736.37579 -2736.37579 2S -432.33932 -432.33932 2P* -407.23459 -407.23459 2P -379.17608 -379.17608 3S -91.26540 -91.26540 3P* -80.73452 -80.73452 3P -75.31048 -75.31048 3D* -56.84267 -56.84267 3D -55.68663 -55.68663 4S -17.91054 -17.91054 4P* -14.08240 -14.08240 4P -12.95142 -12.95142 4D* -6.70117 -6.70117 4D -6.50895 -6.50895 5S -2.47253 -2.47253 5P* -1.48139 -1.48139 5P -1.32865 -1.32865 6S -0.23786 -0.23786 7 350 7 2.77E-03 3.175021E+00 -4.179165E-01 -4.190759E-01 8.81E-04 1.10E-03 -2.378277E-01 -2.389312E-01 1S -2736.34673 -2736.34673 2S -432.32710 -432.32710 2P* -407.21922 -407.21922 2P -379.16154 -379.16154 3S -91.25631 -91.25631 3P* -80.72428 -80.72428 3P -75.30061 -75.30061 3D* -56.83225 -56.83225 3D -55.67627 -55.67627 4S -17.90331 -17.90331 4P* -14.07533 -14.07533 4P -12.94492 -12.94492 4D* -6.69544 -6.69544 4D -6.50335 -6.50335 5S -2.47175 -2.47175 5P* -1.48163 -1.48163 5P -1.32927 -1.32927 6S -0.23807 -0.23807 8 350 8 1.00E-03 4.297687E+00 -2.345702E-01 -2.343358E-01 8.84E-04 -1.10E-03 4.078495E-01 4.089446E-01 1S -2736.34388 -2736.34388 2S -432.32971 -432.32971 2P* -407.22149 -407.22149 2P -379.16392 -379.16392 3S -91.25788 -91.25788 3P* -80.72547 -80.72547 3P -75.30192 -75.30192 3D* -56.83332 -56.83332 3D -55.67733 -55.67733 4S -17.90408 -17.90408 4P* -14.07605 -14.07605 4P -12.94572 -12.94572 4D* -6.69620 -6.69620 4D -6.50412 -6.50412 5S -2.47243 -2.47243 5P* -1.48267 -1.48267 5P -1.33045 -1.33045 6S -0.23788 -0.23788 9 350 9 4.04E-04 4.960423E+00 -1.837612E-01 -1.833576E-01 1.97E-03 -1.23E-04 1.256820E-01 1.258046E-01 1S -2736.34576 -2736.34576 2S -432.33595 -432.33595 2P* -407.22815 -407.22815 2P -379.17049 -379.17049 3S -91.26178 -91.26178 3P* -80.72886 -80.72886 3P -75.30550 -75.30550 3D* -56.83616 -56.83616 3D -55.68017 -55.68017 4S -17.90619 -17.90619 4P* -14.07806 -14.07806 4P -12.94780 -12.94780 4D* -6.69808 -6.69808 4D -6.50599 -6.50599 5S -2.47226 -2.47226 5P* -1.48236 -1.48236 5P -1.33012 -1.33012 6S -0.23741 -0.23741 10 350 10 1.20E-04 3.606700E+00 -3.145358E-01 -3.145735E-01 2.80E-04 -6.40E-05 2.225513E-01 2.226153E-01 1S -2736.34306 -2736.34306 2S -432.33487 -432.33487 2P* -407.22675 -407.22675 2P -379.16920 -379.16920 3S -91.26087 -91.26087 3P* -80.72796 -80.72796 3P -75.30459 -75.30459 3D* -56.83543 -56.83543 3D -55.67944 -55.67944 4S -17.90550 -17.90550 4P* -14.07737 -14.07737 4P -12.94713 -12.94713 4D* -6.69747 -6.69747 4D -6.50538 -6.50538 5S -2.47192 -2.47192 5P* -1.48205 -1.48205 5P -1.32981 -1.32981 6S -0.23734 -0.23734 11 350 11 7.97E-05 3.606700E+00 -3.145499E-01 -3.145750E-01 7.10E-05 9.91E-06 6.782606E-01 6.782507E-01 1S -2736.34359 -2736.34359 2S -432.33510 -432.33510 2P* -407.22703 -407.22703 2P -379.16946 -379.16946 3S -91.26096 -91.26096 3P* -80.72805 -80.72805 3P -75.30467 -75.30467 3D* -56.83550 -56.83550 3D -55.67951 -55.67951 4S -17.90547 -17.90547 4P* -14.07735 -14.07735 4P -12.94712 -12.94712 4D* -6.69745 -6.69745 4D -6.50537 -6.50537 5S -2.47194 -2.47194 5P* -1.48208 -1.48208 5P -1.32985 -1.32985 6S -0.23736 -0.23736 12 350 12 1.65E-05 4.229747E+00 -2.405420E-01 -2.405380E-01 1.04E-04 -1.66E-05 4.397587E-01 4.397753E-01 1S -2736.34393 -2736.34393 2S -432.33540 -432.33540 2P* -407.22732 -407.22732 2P -379.16974 -379.16974 3S -91.26114 -91.26114 3P* -80.72823 -80.72823 3P -75.30484 -75.30484 3D* -56.83568 -56.83568 3D -55.67968 -55.67968 4S -17.90551 -17.90551 4P* -14.07739 -14.07739 4P -12.94716 -12.94716 4D* -6.69749 -6.69749 4D -6.50540 -6.50540 5S -2.47197 -2.47197 5P* -1.48212 -1.48212 5P -1.32990 -1.32990 6S -0.23738 -0.23738 13 350 13 3.55E-06 4.436860E+00 -2.223858E-01 -2.223823E-01 2.24E-05 -1.88E-06 1.577209E-01 1.577228E-01 1S -2736.34393 -2736.34393 2S -432.33542 -432.33542 2P* -407.22733 -407.22733 2P -379.16976 -379.16976 3S -91.26118 -91.26118 3P* -80.72826 -80.72826 3P -75.30488 -75.30488 3D* -56.83572 -56.83572 3D -55.67972 -55.67972 4S -17.90552 -17.90552 4P* -14.07740 -14.07740 4P -12.94718 -12.94718 4D* -6.69751 -6.69751 4D -6.50542 -6.50542 5S -2.47197 -2.47197 5P* -1.48212 -1.48212 5P -1.32989 -1.32989 6S -0.23738 -0.23738 14 350 14 1.15E-06 4.229747E+00 -2.405385E-01 -2.405382E-01 4.47E-06 -7.11E-07 3.976864E-01 3.976871E-01 1S -2736.34393 -2736.34393 2S -432.33542 -432.33542 2P* -407.22733 -407.22733 2P -379.16976 -379.16976 3S -91.26118 -91.26118 3P* -80.72826 -80.72826 3P -75.30488 -75.30488 3D* -56.83572 -56.83572 3D -55.67972 -55.67972 4S -17.90552 -17.90552 4P* -14.07740 -14.07740 4P -12.94717 -12.94717 4D* -6.69751 -6.69751 4D -6.50542 -6.50542 5S -2.47197 -2.47197 5P* -1.48212 -1.48212 5P -1.32989 -1.32989 6S -0.23738 -0.23738 15 350 15 8.07E-07 3.124828E+00 -4.356167E-01 -4.356163E-01 1.82E-06 2.79E-07 2.745046E-01 2.745044E-01 1S -2736.34393 -2736.34393 2S -432.33542 -432.33542 2P* -407.22733 -407.22733 2P -379.16976 -379.16976 3S -91.26118 -91.26118 3P* -80.72827 -80.72827 3P -75.30488 -75.30488 3D* -56.83572 -56.83572 3D -55.67972 -55.67972 4S -17.90552 -17.90552 4P* -14.07740 -14.07740 4P -12.94718 -12.94718 4D* -6.69751 -6.69751 4D -6.50542 -6.50542 5S -2.47197 -2.47197 5P* -1.48212 -1.48212 5P -1.32989 -1.32989 6S -0.23738 -0.23738 16 350 16 4.13E-07 3.124828E+00 -4.356165E-01 -4.356163E-01 8.12E-07 6.43E-08 3.479157E-01 3.479156E-01 1S -2736.34393 -2736.34393 2S -432.33542 -432.33542 2P* -407.22733 -407.22733 2P -379.16976 -379.16976 3S -91.26118 -91.26118 3P* -80.72827 -80.72827 3P -75.30488 -75.30488 3D* -56.83572 -56.83572 3D -55.67973 -55.67973 4S -17.90552 -17.90552 4P* -14.07740 -14.07740 4P -12.94718 -12.94718 4D* -6.69751 -6.69751 4D -6.50542 -6.50542 5S -2.47197 -2.47197 5P* -1.48212 -1.48212 5P -1.32989 -1.32989 6S -0.23738 -0.23738 17 350 17 9.18E-08 3.844074E+00 -2.809797E-01 -2.809798E-01 1.41E-07 5.66E-08 3.610275E-01 3.610275E-01 1S -2736.34393 -2736.34393 2S -432.33542 -432.33542 2P* -407.22733 -407.22733 2P -379.16976 -379.16976 3S -91.26118 -91.26118 3P* -80.72827 -80.72827 3P -75.30488 -75.30488 3D* -56.83572 -56.83572 3D -55.67973 -55.67973 4S -17.90552 -17.90552 4P* -14.07740 -14.07740 4P -12.94718 -12.94718 4D* -6.69751 -6.69751 4D -6.50542 -6.50542 5S -2.47197 -2.47197 5P* -1.48212 -1.48212 5P -1.32989 -1.32989 6S -0.23738 -0.23738 Ba RHFS FOR SPIN 1 R-MT= 2.50000 R*V= -3.79586 V= -1.51834 FOR SPIN 2 R-MT= 2.50000 R*V= -3.79586 V= -1.51834 Ba RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.7363439E+03 2.0739004E-06 8.8831827E-04 2.5577521E-02 6.0710752E+01 1S 1.000 -2.7363439E+03 2.0739004E-06 8.8831827E-04 2.5577521E-02 6.0710752E+01 2S 1.000 -4.3233542E+02 3.4576782E-04 1.4148112E-02 1.0928872E-01 1.4253349E+01 2S 1.000 -4.3233542E+02 3.4576782E-04 1.4148112E-02 1.0928872E-01 1.4253349E+01 2P* 1.000 -4.0722733E+02 2.1885185E-04 1.0409526E-02 9.1931330E-02 1.4234414E+01 2P* 1.000 -4.0722733E+02 2.1885185E-04 1.0409526E-02 9.1931330E-02 1.4234414E+01 2P 2.000 -3.7916976E+02 2.6860584E-04 1.1680771E-02 9.7926814E-02 1.2989376E+01 6.2945616E+03 2P 2.000 -3.7916976E+02 2.6860584E-04 1.1680771E-02 9.7926814E-02 1.2989376E+01 6.2945616E+03 3S 1.000 -9.1261183E+01 1.4381474E-02 9.7307007E-02 2.9161101E-01 5.1211136E+00 3S 1.000 -9.1261183E+01 1.4381474E-02 9.7307007E-02 2.9161101E-01 5.1211136E+00 3P* 1.000 -8.0728268E+01 1.3513305E-02 9.2119334E-02 2.8153206E-01 5.0325818E+00 3P* 1.000 -8.0728268E+01 1.3513305E-02 9.2119334E-02 2.8153206E-01 5.0325818E+00 3P 2.000 -7.5304881E+01 1.5795479E-02 9.9855638E-02 2.9343522E-01 4.7239563E+00 1.2470100E+03 3P 2.000 -7.5304881E+01 1.5795479E-02 9.9855638E-02 2.9343522E-01 4.7239563E+00 1.2470100E+03 3D* 2.000 -5.6835724E+01 1.2380246E-02 8.2610225E-02 2.6438107E-01 4.5846642E+00 2.0254784E+02 3D* 2.000 -5.6835724E+01 1.2380246E-02 8.2610225E-02 2.6438107E-01 4.5846642E+00 2.0254784E+02 3D 3.000 -5.5679726E+01 1.2997923E-02 8.4822524E-02 2.6812381E-01 4.5058710E+00 1.8548816E+02 3D 3.000 -5.5679726E+01 1.2997923E-02 8.4822524E-02 2.6812381E-01 4.5058710E+00 1.8548816E+02 4S 1.000 -1.7905522E+01 3.8343322E-01 5.1261731E-01 6.7389745E-01 2.1023807E+00 4S 1.000 -1.7905522E+01 3.8343322E-01 5.1261731E-01 6.7389745E-01 2.1023807E+00 4P* 1.000 -1.4077404E+01 4.5893732E-01 5.5266921E-01 6.9693966E-01 1.9968621E+00 4P* 1.000 -1.4077404E+01 4.5893732E-01 5.5266921E-01 6.9693966E-01 1.9968621E+00 4P 2.000 -1.2947176E+01 5.3463012E-01 5.9642771E-01 7.2413204E-01 1.8966306E+00 2.6063920E+02 4P 2.000 -1.2947176E+01 5.3463012E-01 5.9642771E-01 7.2413204E-01 1.8966306E+00 2.6063920E+02 4D* 2.000 -6.6975090E+00 8.8774490E-01 7.3400396E-01 7.9473445E-01 1.6701154E+00 3.4346100E+01 4D* 2.000 -6.6975090E+00 8.8774490E-01 7.3400396E-01 7.9473445E-01 1.6701154E+00 3.4346100E+01 4D 3.000 -6.5054221E+00 9.3337405E-01 7.5244054E-01 8.0469838E-01 1.6452623E+00 3.1171258E+01 4D 3.000 -6.5054221E+00 9.3337405E-01 7.5244054E-01 8.0469838E-01 1.6452623E+00 3.1171258E+01 5S 1.000 -2.4719667E+00 1.3536623E+01 3.0220426E+00 1.6394001E+00 8.0697099E-01 5S 1.000 -2.4719667E+00 1.3536623E+01 3.0220426E+00 1.6394001E+00 8.0697099E-01 5P* 1.000 -1.4821183E+00 2.4135510E+01 3.9387937E+00 1.8627554E+00 7.0364640E-01 5P* 1.000 -1.4821183E+00 2.4135510E+01 3.9387937E+00 1.8627554E+00 7.0364640E-01 5P 2.000 -1.3298924E+00 2.9075466E+01 4.3117291E+00 1.9481474E+00 6.6862052E-01 3.4788045E+01 5P 2.000 -1.3298924E+00 2.9075466E+01 4.3117291E+00 1.9481474E+00 6.6862052E-01 3.4788045E+01 6S 1.000 -2.3737530E-01 1.0421475E+03 2.5963646E+01 4.7918888E+00 2.6136197E-01 6S 1.000 -2.3737530E-01 1.0421475E+03 2.5963646E+01 4.7918888E+00 2.6136197E-01 TOTAL CHARGE FOR SPIN 1 : 28.0000000000233 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 26.4474212244478 TOTAL CHARGE FOR SPIN 2 : 28.0000000000233 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 26.4474212244478 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 46.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 45.997747 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.002253 TOTAL ENERGY (RYD): -16278.653486 SUM OF EI:-1.0070392E+04 NUC:-3.9590556E+04 COUL:-2.6931593E+04 V-XC SPIN 1:-2.5881155E+02 E-XC SPIN 1:-1.9820176E+02 V-XC SPIN 2:-2.5881155E+02 E-XC SPIN 2:-1.9820176E+02 Ba 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 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 0.0000000 4D* 3D* 0.0000000 4D 3D 0.0000000 4D 3D 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 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= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 919 RADIAL MESH POINTS REACH UP TO 16.0803938918542 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.33E+00 1.942714E+00 -1.200520E+00 -5.148071E-01 9.50E-01 -1.00E+00 0.000000E+00 1.010830E+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 7.55E-01 2.139951E+00 -8.212742E-01 -4.679886E-01 4.23E-01 8.46E-02 6.021032E-01 5.175460E-01 1S -507.63593 -507.63507 2S -59.64787 -59.62094 2P* -51.48792 -51.46763 2P -50.59528 -50.57443 3S -7.48339 -7.42268 3P* -5.10318 -5.04334 3P -4.99474 -4.93520 3D* -1.19021 -1.13449 3D -1.17926 -1.12365 4S -0.74597 -0.72194 3 350 3 9.17E-02 1.813062E+00 -8.447806E-01 -7.737955E-01 6.01E-01 9.85E-02 6.111908E-01 5.126652E-01 1S -513.90869 -513.90673 2S -59.90268 -59.85342 2P* -51.48649 -51.44944 2P -50.57525 -50.53711 3S -6.93662 -6.79182 3P* -4.51035 -4.36637 3P -4.39784 -4.25413 3D* -0.59513 -0.45923 3D -0.58419 -0.44848 4S -0.40368 -0.33539 4 350 4 6.66E-02 2.525777E+00 -3.779320E-01 -4.049196E-01 4.90E-01 -4.48E-02 1.575578E-01 2.023668E-01 1S -513.82181 -513.82108 2S -59.81772 -59.74710 2P* -51.48068 -51.42832 2P -50.56586 -50.51191 3S -6.70754 -6.52317 3P* -4.29229 -4.11004 3P -4.18016 -3.99863 3D* -0.40179 -0.23863 3D -0.39144 -0.22879 4S -0.35257 -0.28383 5 350 5 8.14E-03 1.043379E+00 -3.152693E+00 -3.127248E+00 3.60E-01 -2.06E-02 8.349056E-01 8.554945E-01 1S -514.15251 -514.15176 2S -60.02971 -59.95605 2P* -51.71908 -51.66439 2P -50.80252 -50.74620 3S -6.81702 -6.63167 3P* -4.40032 -4.21711 3P -4.28721 -4.10476 3D* -0.48781 -0.32144 3D -0.47698 -0.31106 4S -0.37464 -0.30469 6 350 6 1.14E-02 2.423244E+00 -4.229887E-01 -4.278813E-01 7.28E-02 7.68E-03 8.511113E-01 8.434347E-01 1S -514.07789 -514.07715 2S -59.99467 -59.91802 2P* -51.68350 -51.62651 2P -50.76705 -50.70838 3S -6.78697 -6.59998 3P* -4.37117 -4.18648 3P -4.25846 -4.07459 3D* -0.46515 -0.29859 3D -0.45446 -0.28840 4S -0.37242 -0.30324 7 350 7 2.37E-03 2.423244E+00 -4.248234E-01 -4.258312E-01 3.31E-02 -1.96E-03 4.984746E-01 5.004299E-01 1S -514.10082 -514.10008 2S -60.02651 -59.94827 2P* -51.71751 -51.65930 2P -50.80094 -50.74102 3S -6.79993 -6.61217 3P* -4.38370 -4.19830 3P -4.27092 -4.08637 3D* -0.47550 -0.30820 3D -0.46477 -0.29796 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.390000E+00 -4.377535E-01 -4.387958E-01 5.89E-03 9.17E-04 8.496558E-01 8.487390E-01 1S -514.09668 -514.09594 2S -60.02907 -59.94969 2P* -51.72122 -51.66212 2P -50.80460 -50.74378 3S -6.79787 -6.60948 3P* -4.38175 -4.19579 3P -4.26901 -4.08392 3D* -0.47402 -0.30642 3D -0.46330 -0.29620 4S -0.37575 -0.30682 9 350 9 9.80E-04 2.390000E+00 -4.381444E-01 -4.385741E-01 3.76E-03 5.97E-04 2.039539E-01 2.033574E-01 1S -514.09971 -514.09896 2S -60.03547 -59.95537 2P* -51.72888 -51.66923 2P -50.81221 -50.75082 3S -6.79951 -6.61073 3P* -4.38341 -4.19709 3P -4.27066 -4.08523 3D* -0.47534 -0.30754 3D -0.46461 -0.29732 4S -0.37632 -0.30777 10 350 10 3.60E-04 2.324874E+00 -4.648787E-01 -4.650462E-01 3.35E-04 -1.84E-04 5.239124E-01 5.240965E-01 1S -514.09658 -514.09582 2S -60.03883 -59.95805 2P* -51.73218 -51.67199 2P -50.81553 -50.75357 3S -6.79976 -6.61069 3P* -4.38355 -4.19699 3P -4.27082 -4.08515 3D* -0.47550 -0.30752 3D -0.46477 -0.29730 4S -0.37638 -0.30779 11 350 11 9.64E-05 2.706396E+00 -3.746417E-01 -3.746056E-01 5.62E-04 1.53E-04 8.347827E-01 8.346298E-01 1S -514.09528 -514.09452 2S -60.04150 -59.96008 2P* -51.73507 -51.67440 2P -50.81841 -50.75597 3S -6.79994 -6.61039 3P* -4.38371 -4.19670 3P -4.27098 -4.08489 3D* -0.47564 -0.30735 3D -0.46491 -0.29714 4S -0.37639 -0.30778 12 350 12 1.19E-04 2.706396E+00 -3.746282E-01 -3.745835E-01 3.07E-04 2.74E-05 1.633354E-01 1.633080E-01 1S -514.09528 -514.09452 2S -60.04177 -59.96032 2P* -51.73534 -51.67464 2P -50.81867 -50.75622 3S -6.80004 -6.61050 3P* -4.38381 -4.19680 3P -4.27108 -4.08499 3D* -0.47573 -0.30744 3D -0.46500 -0.29723 4S -0.37638 -0.30778 13 350 13 5.15E-05 2.706396E+00 -3.746114E-01 -3.745921E-01 2.82E-04 2.02E-05 8.441023E-01 8.440821E-01 1S -514.09508 -514.09432 2S -60.04160 -59.96014 2P* -51.73516 -51.67446 2P -50.81850 -50.75603 3S -6.79997 -6.61039 3P* -4.38374 -4.19670 3P -4.27101 -4.08488 3D* -0.47567 -0.30736 3D -0.46493 -0.29714 4S -0.37634 -0.30775 14 350 14 2.43E-05 2.706396E+00 -3.746003E-01 -3.745912E-01 2.01E-05 -4.04E-06 8.411793E-01 8.411833E-01 1S -514.09508 -514.09432 2S -60.04159 -59.96013 2P* -51.73515 -51.67445 2P -50.81849 -50.75602 3S -6.79998 -6.61038 3P* -4.38375 -4.19669 3P -4.27102 -4.08488 3D* -0.47568 -0.30735 3D -0.46494 -0.29714 4S -0.37634 -0.30775 15 350 15 4.53E-06 2.423244E+00 -4.259367E-01 -4.259386E-01 4.33E-05 -4.08E-06 1.538358E-01 1.538398E-01 1S -514.09506 -514.09430 2S -60.04158 -59.96011 2P* -51.73514 -51.67443 2P -50.81848 -50.75600 3S -6.79998 -6.61036 3P* -4.38375 -4.19667 3P -4.27102 -4.08486 3D* -0.47568 -0.30734 3D -0.46494 -0.29712 4S -0.37634 -0.30776 16 350 16 5.77E-06 2.423244E+00 -4.259374E-01 -4.259399E-01 3.16E-05 5.39E-06 8.242890E-01 8.242836E-01 1S -514.09502 -514.09426 2S -60.04155 -59.96007 2P* -51.73510 -51.67438 2P -50.81844 -50.75596 3S -6.79999 -6.61035 3P* -4.38375 -4.19666 3P -4.27102 -4.08485 3D* -0.47568 -0.30733 3D -0.46494 -0.29711 4S -0.37634 -0.30776 17 350 17 3.20E-06 2.525777E+00 -4.302190E-01 -4.302177E-01 2.10E-05 -1.85E-06 8.353979E-01 8.353997E-01 1S -514.09504 -514.09428 2S -60.04156 -59.96008 2P* -51.73512 -51.67440 2P -50.81846 -50.75597 3S -6.80000 -6.61036 3P* -4.38376 -4.19667 3P -4.27103 -4.08486 3D* -0.47569 -0.30734 3D -0.46495 -0.29712 4S -0.37634 -0.30776 18 350 18 1.86E-06 2.423244E+00 -4.259384E-01 -4.259392E-01 1.14E-05 1.15E-06 8.440735E-01 8.440723E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67439 2P -50.81845 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 19 350 19 9.71E-07 2.596531E+00 -4.070147E-01 -4.070143E-01 3.11E-06 -2.96E-07 5.242095E-01 5.242098E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.80000 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 20 350 20 5.20E-07 2.596531E+00 -4.070146E-01 -4.070143E-01 1.39E-06 1.96E-07 8.484568E-01 8.484566E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 21 350 21 2.30E-07 2.596531E+00 -4.070144E-01 -4.070143E-01 3.75E-07 -1.26E-07 5.795216E-01 5.795218E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.80000 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 Fe RHFS FOR SPIN 1 R-MT= 2.39000 R*V= -2.29930 V= -0.96205 FOR SPIN 2 R-MT= 2.39000 R*V= -2.09611 V= -0.87703 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1409504E+02 5.4317568E-05 4.5953380E-03 5.8452870E-02 2.5978953E+01 1S 1.000 -5.1409427E+02 5.4315659E-05 4.5953035E-03 5.8452753E-02 2.5978951E+01 2S 1.000 -6.0041558E+01 1.2377717E-02 8.4141815E-02 2.6683477E-01 5.5779533E+00 2S 1.000 -5.9960081E+01 1.2325569E-02 8.3982050E-02 2.6659637E-01 5.5831797E+00 2P* 1.000 -5.1735113E+01 9.2072500E-03 6.7145756E-02 2.3354263E-01 5.5238345E+00 2P* 1.000 -5.1674397E+01 9.1567138E-03 6.6982779E-02 2.3328533E-01 5.5285050E+00 2P 2.000 -5.0818454E+01 9.6162874E-03 6.8772358E-02 2.3658611E-01 5.4253577E+00 4.6886462E+02 2P 2.000 -5.0755970E+01 9.5627399E-03 6.8602319E-02 2.3632010E-01 5.4300478E+00 4.6972811E+02 3S 1.000 -6.7999951E+00 9.4835781E-01 7.6227685E-01 8.1216228E-01 1.7478565E+00 3S 1.000 -6.6103507E+00 9.5732548E-01 7.6511674E-01 8.1357007E-01 1.7437205E+00 3P* 1.000 -4.3837617E+00 1.3220740E+00 8.6263458E-01 8.5438304E-01 1.6171013E+00 3P* 1.000 -4.1966630E+00 1.3460978E+00 8.6850994E-01 8.5697191E-01 1.6118424E+00 3P 2.000 -4.2710303E+00 1.3837110E+00 8.8210686E-01 8.6395441E-01 1.5943377E+00 5.8047685E+01 3P 2.000 -4.0848513E+00 1.4097402E+00 8.8831901E-01 8.6665850E-01 1.5890111E+00 5.7572377E+01 3D* 2.000 -4.7568291E-01 1.1479194E+01 1.8959586E+00 1.1744479E+00 1.1861878E+00 4.7829795E+00 3D* 2.000 -3.0733234E-01 1.7599262E+01 2.1961054E+00 1.2422658E+00 1.1514578E+00 4.5574227E+00 3D 2.500 -4.6494916E-01 1.1889171E+01 1.9250307E+00 1.1825820E+00 1.1792877E+00 4.6874376E+00 3D 0.000 -2.9711809E-01 1.8489580E+01 2.2410799E+00 1.2532688E+00 1.1436627E+00 4.4594328E+00 4S 1.000 -3.7634246E-01 2.0349894E+02 1.0753936E+01 3.0347138E+00 4.2931961E-01 4S 0.500 -3.0775833E-01 2.6234919E+02 1.2030263E+01 3.1978478E+00 4.0759054E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000000279 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5239609327447 TOTAL CHARGE FOR SPIN 2 : 11.5000000000283 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9697300026351 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 12.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 11.999154 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000846 TOTAL ENERGY (RYD): -2545.132807 SUM OF EI:-1.4967105E+03 NUC:-6.0957535E+03 COUL:-3.9325188E+03 V-XC SPIN 1:-7.6083080E+01 E-XC SPIN 1:-5.8621648E+01 V-XC SPIN 2:-6.8630204E+01 E-XC SPIN 2:-5.2896600E+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 As 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 0.0016/33 AND INCREMENT 0.0137 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.7225000E+02 1S 1.000 -2.7225000E+02 2S 1.000 -6.8062500E+01 2S 1.000 -6.8062500E+01 2P* 1.000 -6.8062500E+01 2P* 1.000 -6.8062500E+01 2P 2.000 -6.8062500E+01 2P 2.000 -6.8062500E+01 3S 1.000 -3.0250000E+01 3S 1.000 -3.0250000E+01 3P* 1.000 -3.0250000E+01 3P* 1.000 -3.0250000E+01 3P 2.000 -3.0250000E+01 3P 2.000 -3.0250000E+01 3D* 2.000 -3.0250000E+01 N 3D* 2.000 -3.0250000E+01 N 3D 3.000 -3.0250000E+01 N 3D 3.000 -3.0250000E+01 N 4S 1.000 -1.7015625E+01 N 4S 1.000 -1.7015625E+01 N 4P* 1.000 -1.7015625E+01 N 4P* 0.000 -1.7015625E+01 N 4P 2.000 -1.7015625E+01 N 4P 0.000 -1.7015625E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 929 RADIAL MESH POINTS REACH UP TO 16.0084347297101 A.U. As RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.46E+00 1.953173E+00 -1.266388E+00 -5.153501E-01 9.59E-01 -1.00E+00 0.000000E+00 1.006409E+00 1S -850.95496 -850.95496 2S -111.34497 -111.34497 2P* -99.78033 -99.78033 2P -97.19066 -97.19066 3S -17.60431 -17.60431 3P* -13.72131 -13.72131 3P -13.33634 -13.33634 3D* -6.68142 -6.68142 3D -6.62083 -6.62083 4S -2.35475 -2.35475 4P* -1.43111 -1.43111 4P -1.38758 -1.38758 2 350 2 7.62E-01 2.178717E+00 -8.273898E-01 -4.696757E-01 4.16E-01 1.27E-01 6.644932E-01 5.371304E-01 1S -852.79317 -852.78753 2S -109.40696 -109.40328 2P* -97.81283 -97.80699 2P -95.19445 -95.18872 3S -15.65798 -15.64992 3P* -11.77023 -11.76112 3P -11.39970 -11.39050 3D* -4.72225 -4.71027 3D -4.66682 -4.65473 4S -1.70912 -1.63999 4P* -0.90606 -0.84094 4P -0.87495 -0.81034 3 350 3 8.03E-02 2.463733E+00 -4.474827E-01 -4.142385E-01 6.12E-01 1.13E-01 6.316382E-01 5.185990E-01 1S -858.57815 -858.56958 2S -108.94432 -108.93913 2P* -97.08564 -97.07705 2P -94.43117 -94.42276 3S -14.26606 -14.25436 3P* -10.33813 -10.32513 3P -9.96912 -9.95609 3D* -3.31585 -3.29723 3D -3.26209 -3.24321 4S -1.18179 -1.02577 4P* -0.49176 -0.33523 4P -0.47027 -0.31422 4 350 4 9.29E-03 3.023997E+00 -3.336266E-01 -3.367534E-01 1.86E-01 2.07E-02 5.474566E-01 5.267610E-01 1S -860.56270 -860.55408 2S -108.98459 -108.97987 2P* -97.19160 -97.18320 2P -94.51704 -94.50885 3S -13.98537 -13.97424 3P* -10.06435 -10.05182 3P -9.69500 -9.68238 3D* -3.03671 -3.01752 3D -2.98339 -2.96389 4S -1.11427 -0.94554 4P* -0.44480 -0.27529 4P -0.42460 -0.25568 5 350 5 5.49E-03 3.023997E+00 -3.347991E-01 -3.366477E-01 9.58E-03 -3.26E-03 3.497149E-01 3.529788E-01 1S -861.15962 -861.15124 2S -109.08647 -109.08218 2P* -97.43344 -97.42542 2P -94.74642 -94.73863 3S -13.96226 -13.95148 3P* -10.05597 -10.04374 3P -9.68591 -9.67357 3D* -3.00832 -2.98915 3D -2.95499 -2.93549 4S -1.11461 -0.94594 4P* -0.44635 -0.27699 4P -0.42610 -0.25734 6 350 6 2.32E-03 1.227538E+00 -2.361349E+00 -2.366844E+00 4.39E-03 1.08E-03 9.970326E-01 9.959524E-01 1S -861.10853 -861.10015 2S -109.17557 -109.17201 2P* -97.53021 -97.52283 2P -94.84280 -94.83564 3S -13.95459 -13.94411 3P* -10.04476 -10.03277 3P -9.67552 -9.66340 3D* -2.99633 -2.97725 3D -2.94298 -2.92356 4S -1.11633 -0.94756 4P* -0.44809 -0.27812 4P -0.42787 -0.25847 7 350 7 1.00E-03 1.210884E+00 -2.437521E+00 -2.439966E+00 3.55E-03 -5.81E-04 5.693350E-01 5.699157E-01 1S -861.08236 -861.07403 2S -109.20428 -109.20089 2P* -97.56386 -97.55662 2P -94.87632 -94.86933 3S -13.95902 -13.94851 3P* -10.04861 -10.03658 3P -9.67947 -9.66730 3D* -2.99933 -2.98019 3D -2.94594 -2.92646 4S -1.11778 -0.94905 4P* -0.44909 -0.27907 4P -0.42885 -0.25939 8 350 8 4.85E-04 1.210884E+00 -2.439020E+00 -2.440203E+00 8.43E-04 1.67E-04 1.000956E+00 1.000790E+00 1S -861.06628 -861.05795 2S -109.19653 -109.19309 2P* -97.55572 -97.54843 2P -94.86830 -94.86125 3S -13.95736 -13.94684 3P* -10.04708 -10.03505 3P -9.67799 -9.66581 3D* -2.99809 -2.97891 3D -2.94472 -2.92520 4S -1.11764 -0.94881 4P* -0.44889 -0.27885 4P -0.42865 -0.25917 9 350 9 1.67E-04 2.397334E+00 -4.597200E-01 -4.596431E-01 3.75E-04 -1.34E-04 6.452240E-01 6.453583E-01 1S -861.06959 -861.06126 2S -109.19787 -109.19442 2P* -97.55687 -97.54956 2P -94.86943 -94.86237 3S -13.95782 -13.94731 3P* -10.04749 -10.03545 3P -9.67841 -9.66623 3D* -2.99850 -2.97931 3D -2.94513 -2.92560 4S -1.11768 -0.94885 4P* -0.44880 -0.27876 4P -0.42856 -0.25907 10 350 10 6.81E-05 3.023997E+00 -3.367118E-01 -3.367347E-01 5.26E-04 5.54E-05 6.245109E-01 6.244555E-01 1S -861.07042 -861.06208 2S -109.19868 -109.19520 2P* -97.55738 -97.55005 2P -94.86995 -94.86286 3S -13.95795 -13.94745 3P* -10.04756 -10.03553 3P -9.67848 -9.66630 3D* -2.99858 -2.97939 3D -2.94522 -2.92569 4S -1.11756 -0.94868 4P* -0.44869 -0.27862 4P -0.42844 -0.25893 11 350 11 2.95E-05 3.023997E+00 -3.367225E-01 -3.367325E-01 1.07E-04 9.41E-06 1.000792E+00 1.000782E+00 1S -861.07034 -861.06200 2S -109.19864 -109.19518 2P* -97.55732 -97.55000 2P -94.86990 -94.86281 3S -13.95796 -13.94747 3P* -10.04756 -10.03554 3P -9.67849 -9.66632 3D* -2.99858 -2.97940 3D -2.94521 -2.92569 4S -1.11758 -0.94871 4P* -0.44871 -0.27865 4P -0.42847 -0.25896 12 350 12 5.54E-06 3.023997E+00 -3.367304E-01 -3.367322E-01 3.63E-05 2.71E-06 1.768827E-01 1.768800E-01 1S -861.07047 -861.06213 2S -109.19875 -109.19528 2P* -97.55743 -97.55010 2P -94.87001 -94.86291 3S -13.95802 -13.94753 3P* -10.04762 -10.03560 3P -9.67854 -9.66638 3D* -2.99863 -2.97945 3D -2.94526 -2.92574 4S -1.11759 -0.94872 4P* -0.44872 -0.27866 4P -0.42848 -0.25897 13 350 13 3.08E-06 3.023997E+00 -3.367322E-01 -3.367332E-01 4.16E-06 1.41E-06 5.373084E-01 5.373070E-01 1S -861.07058 -861.06224 2S -109.19880 -109.19533 2P* -97.55750 -97.55017 2P -94.87007 -94.86298 3S -13.95802 -13.94752 3P* -10.04761 -10.03559 3P -9.67854 -9.66637 3D* -2.99862 -2.97943 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44872 -0.27866 4P -0.42848 -0.25897 14 350 14 1.11E-06 4.115602E-01 -2.506037E+01 -2.506035E+01 6.25E-06 -1.22E-06 9.932221E-01 9.932233E-01 1S -861.07065 -861.06231 2S -109.19886 -109.19539 2P* -97.55756 -97.55024 2P -94.87013 -94.86305 3S -13.95804 -13.94754 3P* -10.04763 -10.03561 3P -9.67855 -9.66639 3D* -2.99863 -2.97945 3D -2.94526 -2.92574 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 15 350 15 1.06E-06 2.531970E+00 -3.989909E-01 -3.989913E-01 2.95E-06 6.72E-07 9.932233E-01 9.932226E-01 1S -861.07062 -861.06228 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67854 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 16 350 16 4.86E-07 2.531970E+00 -3.989910E-01 -3.989912E-01 1.14E-06 -1.13E-07 6.287576E-01 6.287577E-01 1S -861.07062 -861.06228 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 17 350 17 2.12E-07 1.635377E+00 -1.302165E+00 -1.302164E+00 6.85E-07 -8.34E-08 6.422918E-01 6.422919E-01 1S -861.07062 -861.06228 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 18 350 18 1.22E-07 1.613190E+00 -1.338574E+00 -1.338574E+00 4.16E-08 -1.18E-08 6.517154E-01 6.517154E-01 1S -861.07062 -861.06228 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 As RHFS FOR SPIN 1 R-MT= 2.12000 R*V= -3.20525 V= -1.51191 FOR SPIN 2 R-MT= 2.12000 R*V= -2.68026 V= -1.26427 As RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.6107062E+02 1.9990254E-05 2.7862404E-03 4.5495381E-02 3.3470438E+01 1S 1.000 -8.6106228E+02 1.9989831E-05 2.7862043E-03 4.5495078E-02 3.3470637E+01 2S 1.000 -1.0919884E+02 4.0678923E-03 4.8424852E-02 2.0250293E-01 7.4163175E+00 2S 1.000 -1.0919537E+02 4.0674976E-03 4.8423542E-02 2.0250149E-01 7.4162136E+00 2P* 1.000 -9.7557535E+01 2.8365240E-03 3.7458652E-02 1.7465104E-01 7.3796559E+00 2P* 1.000 -9.7550210E+01 2.8365281E-03 3.7459692E-02 1.7465468E-01 7.3794354E+00 2P 2.000 -9.4870110E+01 3.0411676E-03 3.8932464E-02 1.7835061E-01 7.1651180E+00 1.0641974E+03 2P 2.000 -9.4863021E+01 3.0411364E-03 3.8933326E-02 1.7835387E-01 7.1649159E+00 1.0641105E+03 3S 1.000 -1.3958028E+01 2.7373161E-01 4.1262907E-01 5.9821532E-01 2.3943639E+00 3S 1.000 -1.3947532E+01 2.7290489E-01 4.1231947E-01 5.9806970E-01 2.3944379E+00 3P* 1.000 -1.0047618E+01 3.3121220E-01 4.3788338E-01 6.1017778E-01 2.2699129E+00 3P* 1.000 -1.0035599E+01 3.2904873E-01 4.3709925E-01 6.0978990E-01 2.2705821E+00 3P 2.000 -9.6785455E+00 3.5493092E-01 4.5320363E-01 6.2083132E-01 2.2183426E+00 1.4737284E+02 3P 2.000 -9.6663787E+00 3.5233320E-01 4.5227048E-01 6.2036955E-01 2.2191517E+00 1.4744021E+02 3D* 2.000 -2.9986224E+00 8.0766485E-01 5.8266919E-01 6.7782492E-01 1.9125349E+00 1.7221611E+01 3D* 2.000 -2.9794414E+00 7.6512548E-01 5.7242338E-01 6.7329542E-01 1.9193589E+00 1.7325002E+01 3D 3.000 -2.9452538E+00 8.3261745E-01 5.9120292E-01 6.8268209E-01 1.8985513E+00 1.6701396E+01 3D 3.000 -2.9257329E+00 7.8758276E-01 5.8046594E-01 6.7795862E-01 1.9055892E+00 1.6805647E+01 4S 1.000 -1.1175931E+00 3.1146448E+01 4.3461859E+00 1.9439160E+00 6.7648199E-01 4S 1.000 -9.4871989E-01 3.1730880E+01 4.3305618E+00 1.9345825E+00 6.8548621E-01 4P* 1.000 -4.4872623E-01 9.6731893E+01 7.2480113E+00 2.4786460E+00 5.2749917E-01 4P* 0.000 -2.7865919E-01 1.2623506E+02 7.9842695E+00 2.5778112E+00 5.1585830E-01 4P 2.000 -4.2847919E-01 1.0483259E+02 7.5374814E+00 2.5271059E+00 5.1660693E-01 8.1146832E+00 4P 0.000 -2.5897346E-01 1.4036830E+02 8.3936075E+00 2.6413532E+00 5.0285615E-01 7.8428715E+00 TOTAL CHARGE FOR SPIN 1 : 18.0000000001098 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.8426862196938 TOTAL CHARGE FOR SPIN 2 : 15.0000000001099 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.6393853517080 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 18.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 17.999236 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000764 TOTAL ENERGY (RYD): -4521.980880 SUM OF EI:-2.6347208E+03 NUC:-1.0916132E+04 COUL:-7.0407532E+03 V-XC SPIN 1:-1.1047897E+02 E-XC SPIN 1:-8.4909175E+01 V-XC SPIN 2:-1.0750097E+02 E-XC SPIN 2:-8.2641601E+01 As 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 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000