$basis * br TZV # br (17s13p6d) / [6s5p2d] {842111/64111/51} # SCF energy is -2572.3897960692 a.u. (virial theorem = 1.999999990) # R. Ahlrichs, Sept. 93 * 8 s 565073.25256 .23660314690E-03 84701.723179 .18348332508E-02 19276.271900 .95465849860E-02 5456.4284576 .38877142153E-01 1776.9503500 .12718314231 639.19398276 .30437662191 248.78823961 .44490940497 98.678305494 .24381643058 4 s 606.07824568 -.26527158709E-01 188.45598484 -.12484584809 31.497144506 .56468683559 13.736008320 .55555268564 2 s 21.203212766 -.24940920493 3.7616420178 .71213119743 1 s 1.7735933962 1.0000000000 1 s .45197413664 1.0000000000 1 s .16613377099 1.0000000000 6 p 3019.6955723 .24971049798E-02 715.35481126 .20419267596E-01 229.98328751 .96897148309E-01 86.167844615 .28053901252 34.667870802 .44606390473 14.113870307 .24410073923 4 p 57.085653082 -.21855950710E-01 8.8193845840 .32707075320 3.9340302872 .57855229520 1.7998830384 .33570987698 1 p .66899410512 1.0000000000 1 p .27136238231 1.0000000000 1 p .10083790243 1.0000000000 5 d 168.85370257 .89663981988E-02 49.977949919 .62062059316E-01 18.274913338 .21474732384 7.2455694631 .40335336746 2.8562315025 .42208813080 1 d 1.0459621144 .17874813267 * $end