MANGANESE K(2)L(8)3S(2)3P(6)4S(2)3D(5), 6S CHARGE = 25.000000 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 5 *** FINAL SCF RESULTS *** E = -1157.404894686 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -242.4888700 -29.5262170 -3.8806242 -0.2505905 S 1.6703496D+07 0.0000527 -0.0000161 -0.0000059 -0.0000013 S 1.8690115D+06 0.0002007 -0.0000614 -0.0000226 -0.0000049 S 3.3922763D+05 0.0006239 -0.0001911 -0.0000704 -0.0000153 S 8.1300736D+04 0.0017425 -0.0005349 -0.0001970 -0.0000429 S 2.3685419D+04 0.0046478 -0.0014326 -0.0005281 -0.0001152 S 7.9841759D+03 0.0121429 -0.0037724 -0.0013908 -0.0003028 S 3.0263726D+03 0.0306614 -0.0096711 -0.0035768 -0.0007819 S 1.2520832D+03 0.0734987 -0.0239377 -0.0088695 -0.0019284 S 5.4709397D+02 0.1597448 -0.0555700 -0.0208055 -0.0045656 S 2.4825246D+02 0.2830528 -0.1129559 -0.0428541 -0.0093168 S 1.1646300D+02 0.3425709 -0.1781535 -0.0703090 -0.0156202 S 5.5811828D+01 0.2120555 -0.1515363 -0.0624158 -0.0134322 S 2.5818830D+01 0.0383719 0.1439716 0.0665615 0.0140057 S 1.2574694D+01 -0.0007349 0.5543673 0.3512377 0.0845202 S 6.1616307D+00 0.0010021 0.4161343 0.3987954 0.0939752 S 2.7822694D+00 -0.0004399 0.0610282 -0.2341294 -0.0608959 S 1.3119202D+00 0.0001433 -0.0004735 -0.7150115 -0.2500138 S 5.8899907D-01 -0.0000580 0.0012518 -0.3393328 -0.2156474 S 1.0974191D-01 0.0000099 -0.0000984 -0.0078411 0.6153530 S 3.9630428D-02 -0.0000040 0.0000413 0.0021158 0.5383739 P 2P 3P BASIS/ORB.ENERGY -24.8811370 -2.4893003 P 4.8651154D+04 0.0000381 -0.0000136 P 8.3673813D+03 0.0002223 -0.0000798 P 2.2852910D+03 0.0011356 -0.0004083 P 7.8635173D+02 0.0051049 -0.0018421 P 3.1087259D+02 0.0193966 -0.0070642 P 1.3469393D+02 0.0609988 -0.0226325 P 6.2347613D+01 0.1518874 -0.0582640 P 3.0315353D+01 0.2779307 -0.1110371 P 1.5400319D+01 0.3424719 -0.1450598 P 8.2292547D+00 0.2369864 -0.0827353 P 4.6458324D+00 0.0831312 0.0956998 P 2.5983347D+00 0.0153381 0.3040468 P 2.8611961D-01 0.0000044 0.0507142 P 6.6928457D-01 0.0004670 0.2848719 P 1.3704745D+00 0.0009170 0.4277392 D 3D BASIS/ORB.ENERGY -0.6256591 D 2.0113773D+02 0.0009339 D 5.9697767D+01 0.0077492 D 2.2712206D+01 0.0345769 D 9.5508116D+00 0.1052406 D 4.2791942D+00 0.2245933 D 1.9492770D+00 0.3259549 D 8.7236600D-01 0.3400561 D 3.7511423D-01 0.2363987 D 1.4742170D-01 0.0762480