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TZV
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README,
README.html,
al,
al.html,
ar,
ar.html,
as,
as.html,
b,
b.html,
be,
be.html,
br,
br.html,
c,
c.html,
ca,
ca.html,
cl,
cl.html,
co,
co.html,
cr,
cr.html,
cu,
cu.html,
f,
f.html,
fe,
fe.html,
ga,
ga.html,
ge,
ge.html,
k,
k.html,
kr,
kr.html,
li,
li.html,
mg,
mg.html,
mn,
mn.html,
n,
n.html,
na,
na.html,
ne,
ne.html,
ni,
ni.html,
o,
o.html,
p,
p.html,
s,
s.html,
sc,
sc.html,
se,
se.html,
si,
si.html,
ti,
ti.html,
v,
v.html,
zn,
zn.html
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$basis
*
k TZV
# k (17s10p) / [6s3p] {842111/631}
# SCF energy is -599.1530135224 a.u. (virial theorem = 2.000000029)
# R. Ahlrichs, Sept. 93
*
8 s
153976.18325 .23662636107E-03
23082.497672 .18342929137E-02
5253.2344745 .95310527769E-02
1486.9550133 .38638406980E-01
484.06333726 .12480768502
173.56653980 .29278861009
67.116381464 .40633425860
26.339502054 .20077215860
4 s
172.87693567 -.24200960936E-01
53.058649063 -.11553095040
7.9212753964 .57455545175
3.2108880472 .57023185107
2 s
4.5662070895 -.22615763466
.70209907282 .75528392045
1 s
.28258942635 1.0000000000
1 s
.35805824617E-01 1.0000000000
1 s
.15819213245E-01 1.0000000000
6 p
728.18449873 .26150689792E-02
172.13265061 .20673630835E-01
54.829847075 .93205603870E-01
20.166266494 .25436518210
7.8610728806 .39131132810
3.1105213132 .22481345943
3 p
11.757337492 -.25777289217E-01
1.5139617411 .57359428604
.58328591795 1.0798320002
1 p
.21570478076 1.0000000000
*
$end
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