RUTHENIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(7), 5F CHARGE = 44.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 23 19 12 NUMBER OF CLOSED SHELLS 4 3 1 NUMBER OF OPEN SHELLS 1 0 1 OPEN SHELL OCCUPATION NUMBER 1 0 7 *** FINAL SCF RESULTS *** E = -4528.110876216 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S 5S BASIS/ORB.ENERGY -817.1161100 -120.4066800 -22.4578470 -3.4378843 -0.2380346 S 2.2913010D+09 0.0000088 -0.0000029 -0.0000013 0.0000005 0.0000001 S 1.9771230D+08 0.0000398 -0.0000133 -0.0000057 0.0000023 0.0000006 S 2.8318070D+07 0.0001378 -0.0000462 -0.0000198 0.0000080 0.0000020 S 5.2667880D+06 0.0004106 -0.0001377 -0.0000589 0.0000238 0.0000059 S 1.2103250D+06 0.0010627 -0.0003570 -0.0001529 0.0000618 0.0000154 S 3.3568960D+05 0.0024542 -0.0008265 -0.0003538 0.0001430 0.0000357 S 1.0982600D+05 0.0051949 -0.0017592 -0.0007548 0.0003047 0.0000760 S 4.0551990D+04 0.0110451 -0.0037661 -0.0016131 0.0006530 0.0001632 S 1.5648690D+04 0.0252391 -0.0087392 -0.0037660 0.0015194 0.0003788 S 6.1658910D+03 0.0589563 -0.0209234 -0.0090006 0.0036521 0.0009134 S 2.5036550D+03 0.1328573 -0.0498363 -0.0217531 0.0087826 0.0021893 S 1.0546390D+03 0.2586989 -0.1080699 -0.0474981 0.0193995 0.0048587 S 4.6289790D+02 0.3599103 -0.1890604 -0.0871842 0.0354006 0.0088251 S 2.0938660D+02 0.2654100 -0.1840298 -0.0873927 0.0368527 0.0093057 S 8.9720430D+01 0.0555239 0.1539396 0.0885450 -0.0403033 -0.0103687 S 4.4210660D+01 -0.0049298 0.5838543 0.4853852 -0.2166216 -0.0546435 S 2.1566910D+01 0.0025118 0.3967117 0.3838066 -0.1984296 -0.0520863 S 8.6659190D+00 -0.0011282 0.0455261 -0.6236389 0.4396616 0.1214628 S 4.1780060D+00 0.0005170 -0.0055579 -0.6791884 0.6864663 0.1978416 S 1.3606990D+00 -0.0001819 0.0015454 -0.0541669 -0.7367139 -0.2842595 S 5.8893690D-01 0.0000796 -0.0007053 0.0082532 -0.6363664 -0.3492328 S 1.0086070D-01 -0.0000192 0.0001556 -0.0017994 -0.0226991 0.5779252 S 3.8257260D-02 0.0000086 -0.0000732 0.0007914 0.0083693 0.5843892 P 2P 3P 4P BASIS/ORB.ENERGY -107.6232400 -18.1377260 -2.1405108 P 1.4433300D+06 0.0000163 -0.0000072 0.0000027 P 2.1323560D+05 0.0000640 -0.0000284 0.0000107 P 4.7725040D+04 0.0002346 -0.0001041 0.0000394 P 1.3679820D+04 0.0008432 -0.0003753 0.0001419 P 4.6660900D+03 0.0030141 -0.0013460 0.0005093 P 1.8021720D+03 0.0104794 -0.0047166 0.0017868 P 7.6156340D+02 0.0337251 -0.0153885 0.0058445 P 3.4443780D+02 0.0940594 -0.0441712 0.0168570 P 1.6431970D+02 0.2090568 -0.1024579 0.0394085 P 8.1639640D+01 0.3353205 -0.1743568 0.0678544 P 4.1899800D+01 0.3276741 -0.1632946 0.0627468 P 2.1801870D+01 0.1520022 0.0701082 -0.0435286 P 1.1271930D+01 0.0233813 0.4135309 -0.2152338 P 5.8951390D+00 0.0013057 0.4671858 -0.2872105 P 3.0621530D+00 0.0000332 0.1692535 0.0327604 P 1.5467710D+00 0.0000000 0.0140806 0.4826458 P 7.4958480D-01 -0.0000467 0.0013728 0.4834627 P 3.4819360D-01 0.0000036 -0.0000179 0.1609363 P 1.3161250D-01 -0.0000033 0.0000527 0.0109377 D 3D 4D BASIS/ORB.ENERGY -11.1824660 -0.3925127 D 2.4767220D+03 0.0001671 -0.0000484 D 7.0406480D+02 0.0014639 -0.0004220 D 2.5924870D+02 0.0090505 -0.0026327 D 1.0835570D+02 0.0399059 -0.0116297 D 4.8746220D+01 0.1255915 -0.0372476 D 2.2967270D+01 0.2747649 -0.0811534 D 1.0909350D+01 0.3927231 -0.1113734 D 5.1754750D+00 0.3119032 -0.0515340 D 2.3616410D+00 0.0914891 0.1918384 D 1.0098370D+00 0.0043347 0.4310590 D 3.9065710D-01 0.0008399 0.4272681 D 1.3326060D-01 -0.0000448 0.2038036