LANTHANUM [XE]6S(2)5D(1), 2D CHARGE = 57.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 27 23 15 NUMBER OF CLOSED SHELLS 6 4 2 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 1 *** FINAL SCF RESULTS *** E = -8489.786238002 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S 5S 6S BASIS/ORB.ENERGY -1437.7696000 -232.8585400 -51.5082910 -11.1296620 -1.8196443 -0.1792231 S 6.1193083D+10 0.0000021 -0.0000007 0.0000003 0.0000002 0.0000001 0.0000000 S 5.1845856D+09 0.0000100 -0.0000035 0.0000016 0.0000008 0.0000003 -0.0000001 S 6.9801037D+08 0.0000353 -0.0000124 0.0000057 0.0000027 0.0000011 -0.0000003 S 1.3273684D+08 0.0000938 -0.0000331 0.0000150 0.0000071 0.0000029 -0.0000008 S 3.4486860D+07 0.0002029 -0.0000715 0.0000325 0.0000153 0.0000062 -0.0000018 S 1.0307668D+07 0.0004616 -0.0001630 0.0000740 0.0000348 0.0000141 -0.0000041 S 3.1263430D+06 0.0010602 -0.0003744 0.0001702 0.0000799 0.0000324 -0.0000094 S 9.8886512D+05 0.0023225 -0.0008231 0.0003741 0.0001758 0.0000714 -0.0000207 S 3.3297659D+05 0.0048351 -0.0017174 0.0007816 0.0003672 0.0001490 -0.0000431 S 1.2105841D+05 0.0097791 -0.0035098 0.0015967 0.0007507 0.0003050 -0.0000882 S 4.6349242D+04 0.0201119 -0.0072665 0.0033191 0.0015598 0.0006329 -0.0001832 S 1.8441072D+04 0.0417379 -0.0154981 0.0070771 0.0033320 0.0013548 -0.0003918 S 7.5568870D+03 0.0877939 -0.0334714 0.0154388 0.0072662 0.0029475 -0.0008536 S 3.1652360D+03 0.1775399 -0.0734209 0.0340284 0.0160850 0.0065497 -0.0018942 S 1.3567040D+03 0.3059016 -0.1425185 0.0680797 0.0322554 0.0130930 -0.0037936 S 5.9767854D+02 0.3472561 -0.2144271 0.1056418 0.0507436 0.0207736 -0.0060076 S 2.7138582D+02 0.1737224 -0.0782429 0.0409241 0.0193917 0.0077301 -0.0022547 S 1.1161606D+02 0.0169997 0.4696041 -0.3630664 -0.1904607 -0.0788231 0.0229377 S 5.0909647D+01 -0.0016328 0.5973447 -0.6245018 -0.3627053 -0.1556277 0.0452908 S 1.9859904D+01 0.0006826 0.1134906 0.3636392 0.3098342 0.1472584 -0.0432517 S 1.0201197D+01 -0.0004645 -0.0206232 0.8707365 1.0170588 0.5034784 -0.1511954 S 3.8668523D+00 0.0002280 0.0077816 0.1345255 -0.4701921 -0.3290930 0.1056270 S 1.9737859D+00 -0.0001211 -0.0041790 -0.0229864 -0.9324622 -0.9132026 0.3046497 S 6.0076870D-01 0.0000443 0.0014497 0.0063946 -0.0739145 0.6304050 -0.2748795 S 2.8877334D-01 -0.0000219 -0.0006986 -0.0030383 0.0162246 0.7440407 -0.4950378 S 5.0747731D-02 0.0000051 0.0001630 0.0006674 -0.0029021 0.0292973 0.7761975 S 2.0810819D-02 -0.0000024 -0.0000756 -0.0003088 0.0012995 -0.0096392 0.4284293 P 2P 3P 4P 5P BASIS/ORB.ENERGY -208.6243800 -43.5680520 -8.4369321 -1.0526112 P 5.0400664D+07 0.0000031 -0.0000015 -0.0000007 -0.0000003 P 7.1932041D+06 0.0000105 -0.0000050 -0.0000023 -0.0000009 P 1.4918768D+06 0.0000309 -0.0000148 -0.0000068 -0.0000025 P 3.8208245D+05 0.0000863 -0.0000414 -0.0000190 -0.0000071 P 1.1329834D+05 0.0002382 -0.0001143 -0.0000527 -0.0000196 P 3.7981497D+04 0.0006589 -0.0003169 -0.0001460 -0.0000543 P 1.4101175D+04 0.0018640 -0.0008995 -0.0004148 -0.0001547 P 5.6983906D+03 0.0053480 -0.0025953 -0.0011978 -0.0004452 P 2.4771636D+03 0.0152292 -0.0074566 -0.0034492 -0.0012886 P 1.1415298D+03 0.0415388 -0.0206839 -0.0095973 -0.0035690 P 5.5284412D+02 0.1013883 -0.0519553 -0.0242683 -0.0090911 P 2.7902807D+02 0.2061509 -0.1103124 -0.0519790 -0.0193644 P 1.4518431D+02 0.3172478 -0.1790777 -0.0856182 -0.0323224 P 7.7477249D+01 0.3128597 -0.1670840 -0.0779961 -0.0286389 P 4.1810393D+01 0.1599938 0.0588364 0.0511996 0.0200772 P 2.2271866D+01 0.0294765 0.4216105 0.2927345 0.1206687 P 1.2080507D+01 0.0007905 0.4699942 0.3652469 0.1460498 P 6.4545360D+00 0.0001520 0.1657177 -0.1263473 -0.0759492 P 3.3218938D+00 -0.0001928 0.0134271 -0.6291303 -0.3699560 P 1.6873198D+00 0.0000122 0.0009662 -0.4086952 -0.2372921 P 7.4125825D-01 -0.0000151 -0.0001807 -0.0490141 0.4324059 P 3.4058093D-01 0.0000065 0.0000531 0.0023087 0.6259323 P 1.4104679D-01 -0.0000016 -0.0000158 -0.0005532 0.1687526 D 3D 4D 5D BASIS/ORB.ENERGY -32.0742930 -4.4000025 -0.2352980 D 8.4346934D+03 0.0000723 -0.0000325 0.0000082 D 2.7448862D+03 0.0003145 -0.0001439 0.0000365 D 1.2592925D+03 0.0013492 -0.0006075 0.0001536 D 5.3720066D+02 0.0075789 -0.0034701 0.0008806 D 2.3112971D+02 0.0341770 -0.0156616 0.0039719 D 1.0531172D+02 0.1115184 -0.0522608 0.0133042 D 5.0906060D+01 0.2523398 -0.1184962 0.0301454 D 2.5349935D+01 0.3786903 -0.1725822 0.0438182 D 1.2858561D+01 0.3213057 -0.0850468 0.0182396 D 6.4407130D+00 0.1121932 0.2459105 -0.0762947 D 3.1373651D+00 0.0089992 0.5066888 -0.1536201 D 1.4741848D+00 0.0003736 0.3467686 -0.0706457 D 6.2011004D-01 -0.0001924 0.0630023 0.2769122 D 2.3008974D-01 0.0000490 -0.0008009 0.5631635 D 7.6359519D-02 -0.0000172 0.0006202 0.3761203