MAGNESIUM K(2)L(8)3S(2), 1S CHARGE = 12.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 16 11 NUMBER OF CLOSED SHELLS 3 1 NUMBER OF OPEN SHELLS 0 0 OPEN SHELL OCCUPATION NUMBER 0 0 *** FINAL SCF RESULTS *** E = -199.921720023 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S BASIS/ORB.ENERGY -49.1164370 -3.7795254 -0.2533505 S 1.6940680D+06 0.0000409 -0.0000104 -0.0000020 S 1.9233690D+05 0.0001624 -0.0000412 -0.0000079 S 3.9966580D+04 0.0005057 -0.0001282 -0.0000247 S 1.0658150D+04 0.0016602 -0.0004227 -0.0000815 S 3.2031780D+03 0.0056951 -0.0014490 -0.0002786 S 1.0644670D+03 0.0189089 -0.0048813 -0.0009435 S 3.8524090D+02 0.0569286 -0.0149340 -0.0028729 S 1.4966940D+02 0.1464135 -0.0409087 -0.0079635 S 6.1396250D+01 0.2948228 -0.0920185 -0.0178703 S 2.6307710D+01 0.3833976 -0.1614845 -0.0325137 S 1.1481140D+01 0.2232379 -0.1314242 -0.0264202 S 4.1640140D+00 0.0252294 0.2187985 0.0477700 S 1.7538990D+00 -0.0021028 0.5828543 0.1612811 S 7.1374240D-01 0.0011183 0.3494029 0.2017332 S 1.1313050D-01 -0.0001740 0.0100994 -0.5961927 S 4.0721010D-02 0.0000771 -0.0031912 -0.5327349 P 2P BASIS/ORB.ENERGY -2.2804445 P 1.2134440D+03 -0.0002479 P 2.7466330D+02 -0.0020541 P 8.7111880D+01 -0.0108897 P 3.2753450D+01 -0.0411937 P 1.3630200D+01 -0.1169983 P 6.0397180D+00 -0.2373102 P 2.7455230D+00 -0.3388711 P 1.2383500D+00 -0.3441383 P 9.0131990D-01 0.0369074 P 5.8515990D-01 -0.1675183 P 2.3001770D-01 -0.0184309