$basis * as TZV # as (17s13p6d) / [6s5p2d] {842111/64111/51} # SCF energy is -2234.1913141770 a.u. (virial theorem = 2.000000017) # R. Ahlrichs, Sept. 93 * 8 s 498032.42158 .22740196900E-03 74656.868743 .17632816413E-02 16990.960004 .91728040381E-02 4809.6200321 .37337829344E-01 1566.2887055 .12199536117 563.21360499 .29137475324 219.11179978 .42326351479 86.866061030 .22921464278 4 s 538.19512479 -.25254197297E-01 167.14850224 -.11915461115 27.605517159 .54628495980 11.947858521 .53001520976 2 s 18.538023133 -.23479188136 3.2018985739 .69167053428 1 s 1.4356522077 1.0000000000 1 s .31837805200 1.0000000000 1 s .11622632186 1.0000000000 6 p 2678.9421546 .23318955287E-02 634.61765840 .19042149977E-01 203.93967606 .90229744913E-01 76.323890369 .26169037693 30.664124943 .41857168155 12.505056732 .23447830190 4 p 49.256229549 -.21235539870E-01 7.7274891466 .30470206668 3.5410493476 .52888373107 1.6985585501 .37272250955 1 p .76848071044 1.0000000000 1 p .30050823260 1.0000000000 1 p .98190639437E-01 1.0000000000 5 d 135.33289305 .99291144106E-02 39.860212744 .66568843496E-01 14.446428359 .22275768307 5.6432900356 .40309224382 2.1668188623 .41671667946 1 d .76514970569 .18935502288 * $end