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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
*
sc TZV
# sc (17s10p6d) / [6s3p3d] {842111/631/411}
# SCF energy is -759.7212876457 a.u. (virial theorem = 1.999999996)
# R. Ahlrichs, Sept. 93
*
8 s
191612.91874 .23076475942E-03
28723.850363 .17890329946E-02
6537.0116490 .92990401140E-02
1850.3097171 .37739438011E-01
602.38855156 .12227148359
216.17324766 .28814821470
83.712517880 .40517543099
32.908707189 .20566019623
4 s
211.34393234 -.24527991462E-01
65.128920139 -.11570158142
10.034311535 .55995283317
4.1596884597 .56087765073
2 s
6.0009041613 -.22840494325
.98255784150 .71948970378
1 s
.42483192773 1.0000000000
1 s
.77185462096E-01 1.0000000000
1 s
.30147219702E-01 1.0000000000
6 p
947.34122823 .24737208744E-02
224.09699732 .19742967060E-01
71.560334882 .90357147549E-01
26.444824490 .25201602503
10.393798285 .39675535929
4.1606304559 .23208624517
3 p
15.565737135 -.27129423974E-01
2.1121544865 .55109256629
.84184709021 1.0090635806
1 p
.32297542652 1.0000000000
4 d
30.989390993 .11902837431E-01
8.6905465069 .67655856850E-01
2.9520256337 .21332539722
1.0761910745 .38391075578
1 d
.38338915095 .43354716259
1 d
.12534686113 .24509263822
*
$end
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