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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
*
kr TZV
# kr (17s13p6d) / [6s5p2d] {842111/64111/51}
# SCF energy is -2752.0009217963 a.u. (virial theorem = 2.000000010)
# R. Ahlrichs, Sept. 93
*
8 s
600250.97575 .23740610399E-03
89976.650781 .18410240539E-02
20476.814225 .95795580699E-02
5796.1554078 .39020650488E-01
1887.5913196 .12772645628
679.11458519 .30596521300
264.38244511 .44857474437
104.88368574 .24722957327
4 s
641.47370764 -.26745279805E-01
199.57524820 -.12571122567
33.545462954 .56483736390
14.683955144 .55972765539
2 s
22.603101860 -.25298771800
4.0650682991 .70992159965
1 s
1.9611027060 1.0000000000
1 s
.52465147979 1.0000000000
1 s
.19332399511 1.0000000000
6 p
3232.9589614 .24885607974E-02
765.96442694 .20379007428E-01
246.33940810 .96977188584E-01
92.365283041 .28199960954
37.199509551 .45116254358
15.172166534 .24917131496
4 p
60.931321698 -.22173603519E-01
9.4792600646 .32838462778
4.2564686326 .58124997120
1.9729313762 .32863541783
1 p
.76337108716 1.0000000000
1 p
.30943625526 1.0000000000
1 p
.11569704458 1.0000000000
5 d
186.41760904 .86120284601E-02
55.274124345 .60394406304E-01
20.283219120 .21181331869
8.0884536976 .40366293413
3.2214033853 .42402860686
1 d
1.1952170102 .17441742274
*
$end
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