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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
*
s TZV
# s (14s9p) / [5s4p] {73211/6111}
# SCF energy is -397.4940864204 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Aug. 93
*
7 s
60700.928104 .54695944225E-03
9102.6106854 .42297224557E-02
2071.4166009 .21747824159E-01
586.02476821 .85100053589E-01
190.55395021 .24799128459
67.630384260 .46703640406
25.127306905 .36434587550
3 s
112.57463010 .21670040240E-01
34.795554217 .93602301760E-01
6.5115556215 -.26068001422
2 s
3.2399032261 1.2842089435
1.5477160881 .66036416584
1 s
.40541030112 1.0000000000
1 s
.14550651059 1.0000000000
6 p
564.36716027 .24796796317E-02
133.42624379 .19677930250E-01
42.468271189 .89980008258E-01
15.616527580 .25705880575
6.1093988469 .43515167292
2.4404160198 .34883240595
1 p
.83882201296 1.0000000000
1 p
.31288746900 1.0000000000
1 p
.10770109004 1.0000000000
*
s TZVE
# s (15s9p) / [6s4p] {732111/6111}
# SCF energy is -397.4942215504 a.u. (virial theorem = 2.000022654)
# A. Schaefer, Aug. 93
*
7 s
60700.928104 .54695944225E-03
9102.6106854 .42297224557E-02
2071.4166009 .21747824159E-01
586.02476821 .85100053589E-01
190.55395021 .24799128459
67.630384260 .46703640406
25.127306905 .36434587550
3 s
112.57463010 .21670040240E-01
34.795554217 .93602301760E-01
6.5115556215 -.26068001422
2 s
3.2399032261 1.2842089435
1.5477160881 .66036416584
1 s
.43815094430 1.0000000000
1 s
.19738673784 1.0000000000
1 s
.96358704319E-01 1.0000000000
6 p
564.36716027 .24796796317E-02
133.42624379 .19677930250E-01
42.468271189 .89980008258E-01
15.616527580 .25705880575
6.1093988469 .43515167292
2.4404160198 .34883240595
1 p
.83882201296 1.0000000000
1 p
.31288746900 1.0000000000
1 p
.10770109004 1.0000000000
*
$end
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