IRON K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D CHARGE = 26.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 15 9 NUMBER OF CLOSED SHELLS 4 2 0 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 6 *** FINAL SCF RESULTS *** E = -1271.365568577 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -263.6856100 -32.4360450 -4.2478340 -0.2614428 S 6.7207850D+07 0.0000212 -0.0000065 -0.0000024 -0.0000005 S 7.3135460D+06 0.0000811 -0.0000250 -0.0000093 -0.0000020 S 1.2898560D+06 0.0002492 -0.0000768 -0.0000285 -0.0000061 S 2.9729780D+05 0.0006823 -0.0002106 -0.0000782 -0.0000168 S 8.2030030D+04 0.0017707 -0.0005472 -0.0002030 -0.0000437 S 2.5799180D+04 0.0045453 -0.0014121 -0.0005257 -0.0001133 S 8.9567480D+03 0.0118420 -0.0036992 -0.0013713 -0.0002949 S 3.3595960D+03 0.0310291 -0.0098732 -0.0036935 -0.0007968 S 1.3419500D+03 0.0781768 -0.0256089 -0.0095256 -0.0020494 S 5.6458810D+02 0.1743636 -0.0616896 -0.0234362 -0.0050658 S 2.4837920D+02 0.3072753 -0.1255276 -0.0477819 -0.0103101 S 1.1350840D+02 0.3482206 -0.1939528 -0.0787509 -0.0171721 S 5.3094010D+01 0.1812587 -0.1192633 -0.0478459 -0.0103718 S 2.2315200D+01 0.0215933 0.3033789 0.1471075 0.0327267 S 1.0716860D+01 -0.0018977 0.5961314 0.4670941 0.1111345 S 5.1957180D+00 0.0008404 0.2615257 0.1804353 0.0413527 S 1.9301770D+00 -0.0003050 0.0173232 -0.7192310 -0.2155730 S 7.7996100D-01 0.0000722 -0.0006059 -0.5390794 -0.2859161 S 1.1510950D-01 -0.0000177 0.0002930 -0.0161011 0.6204468 S 4.1661070D-02 0.0000080 -0.0001272 0.0052602 0.5204731 P 2P 3P BASIS/ORB.ENERGY -27.5024580 -2.7557083 P 4.8583310D+04 0.0000445 0.0000162 P 8.3660940D+03 0.0002591 0.0000941 P 2.2846350D+03 0.0013228 0.0004813 P 7.8575470D+02 0.0059077 0.0021599 P 3.1094600D+02 0.0222610 0.0082166 P 1.3469170D+02 0.0692127 0.0260953 P 6.2344850D+01 0.1682640 0.0656717 P 3.0292930D+01 0.2969947 0.1212407 P 1.5392230D+01 0.3425795 0.1475305 P 8.2282760D+00 0.2120654 0.0601550 P 4.6525990D+00 0.0648653 -0.1366533 P 2.5794920D+00 0.0105493 -0.3371165 P 1.3636890D+00 0.0006646 -0.4110363 P 6.7283420D-01 0.0004086 -0.2407737 P 2.8677540D-01 0.0000116 -0.0367959 D 3D BASIS/ORB.ENERGY -0.6323776 D 2.7306550D+02 0.0006256 D 8.0264000D+01 0.0055040 D 3.0241020D+01 0.0269166 D 1.2616500D+01 0.0877541 D 5.6043950D+00 0.2031762 D 2.5257040D+00 0.3190862 D 1.1050130D+00 0.3538002 D 4.5984990D-01 0.2644092 D 1.7386000D-01 0.0971127