SELENIUM K(2)L(8)M(18)4S(2)4P(4), 3P CHARGE = 34.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 15 9 NUMBER OF CLOSED SHELLS 4 2 1 NUMBER OF OPEN SHELLS 0 1 0 OPEN SHELL OCCUPATION NUMBER 0 4 0 *** FINAL SCF RESULTS *** E = -2428.152510218 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -468.0955200 -62.3400410 -9.2139048 -0.8594298 S 7.0126910D+07 0.0000455 -0.0000146 -0.0000058 0.0000017 S 7.6150590D+06 0.0001720 -0.0000553 -0.0000218 0.0000064 S 1.3399940D+06 0.0005250 -0.0001690 -0.0000667 0.0000196 S 3.0471930D+05 0.0014348 -0.0004625 -0.0001826 0.0000536 S 8.3264650D+04 0.0036792 -0.0011914 -0.0004711 0.0001383 S 2.6000940D+04 0.0093087 -0.0030304 -0.0011976 0.0003512 S 8.9882070D+03 0.0236359 -0.0078166 -0.0031012 0.0009120 S 3.3653010D+03 0.0595865 -0.0201619 -0.0080003 0.0023449 S 1.3451580D+03 0.1392622 -0.0501091 -0.0201220 0.0059360 S 5.6764000D+02 0.2720451 -0.1096483 -0.0444719 0.0130548 S 2.4958650D+02 0.3681746 -0.1927128 -0.0816961 0.0243645 S 1.1248470D+02 0.2487526 -0.1716823 -0.0758312 0.0223162 S 4.5767340D+01 0.0423622 0.2159933 0.1154886 -0.0344583 S 2.2295360D+01 -0.0060175 0.6045286 0.4680331 -0.1549340 S 1.0805420D+01 0.0029552 0.3284367 0.2949448 -0.0936134 S 4.4801370D+00 -0.0014150 0.0308140 -0.5680517 0.2230363 S 2.0468810D+00 0.0007512 -0.0018359 -0.6601805 0.4660577 S 8.6721290D-01 -0.0003509 0.0011453 -0.0908048 0.0205492 S 3.4341860D-01 0.0001378 -0.0004107 0.0020027 -0.7603858 S 1.2788100D-01 -0.0000354 0.0000881 -0.0007787 -0.4419573 P 2P 3P 4P BASIS/ORB.ENERGY -54.6523630 -6.7217922 -0.4015045 P 4.8566150D+04 0.0001281 -0.0000510 0.0000123 P 8.4316000D+03 0.0007292 -0.0002909 0.0000704 P 2.2946350D+03 0.0036497 -0.0014596 0.0003514 P 7.8377970D+02 0.0159025 -0.0064280 0.0015592 P 3.0586350D+02 0.0576126 -0.0236966 0.0057192 P 1.3060430D+02 0.1612046 -0.0690313 0.0168844 P 5.9465130D+01 0.3173664 -0.1427410 0.0347406 P 2.8363770D+01 0.3820681 -0.1815842 0.0455140 P 1.3896050D+01 0.2142798 -0.0129188 -0.0026085 P 6.6186080D+00 0.0378358 0.3539924 -0.1025645 P 3.1194380D+00 0.0012333 0.5075141 -0.1732423 P 1.4491170D+00 0.0006472 0.2450714 -0.0583369 P 5.3959100D-01 -0.0000986 0.0206208 0.3416771 P 2.1459710D-01 0.0000390 -0.0013050 0.5526237 P 8.0700040D-02 -0.0000162 0.0006320 0.2671357 D 3D BASIS/ORB.ENERGY -2.5943733 D 6.5851230D+02 0.0004987 D 2.0180170D+02 0.0039484 D 8.0065640D+01 0.0195765 D 3.4777660D+01 0.0705180 D 1.5742740D+01 0.1842938 D 7.2754480D+00 0.3192682 D 3.3192220D+00 0.3711756 D 1.4637820D+00 0.2624861 D 5.8195150D-01 0.0732443