/usr/share/nwchem/libraries/cc-pwcvdz-pp is in nwchem-data 6.3+r1-1build1.
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# Elements References
# -------- ----------
# Cu, Zn, Ag, Cd, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
# Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn: K.A. Peterson and K.E. Yousaf, Molecular core-valence correlation effects involving the post-d elements Ga-Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets, The Journal of Chemical Physics 133, 174116 (2010).
#
basis "Cu_cc-pwCVDZ-PP" SPHERICAL
Cu S
560.0880000 0.0006370 -0.0001360 -0.0003330
56.6486000 -0.0097350 0.0014010 0.0059300
35.4258000 0.0657930 -0.0131740 -0.0325490
11.0546000 -0.4150350 0.0956950 0.2110710
2.3068200 0.7466110 -0.2118740 -0.7305560
0.9514290 0.4621730 -0.2359440 0.1772420
0.1451840 0.0159830 0.5081150 1.7148730
Cu S
0.0503250 1.0000000
Cu S
4.6986000 1.0000000
Cu P
70.9739000 0.0036820 -0.0006280 -0.0009100
17.8510000 -0.0821280 0.0165630 0.0299140
4.2467900 0.3753790 -0.0845720 -0.1660940
1.8776000 0.5084090 -0.1412830 -0.2780000
0.7933350 0.2390950 -0.0035710 0.1575840
0.1934760 0.0158500 0.5190050 0.8304880
Cu P
0.0573930 1.0000000
Cu P
4.9315000 1.0000000
Cu D
60.3804000 0.0175640 -0.0222860
19.1121000 0.0991340 -0.1282740
6.9528800 0.2711710 -0.3627970
2.6099400 0.4061800 -0.3257220
0.9225670 0.3814270 0.3270870
Cu D
0.2836420 1.0000000
Cu D
2.7920000 1.0000000
Cu F
8.3307000 1.0000000
Cu F
2.7482000 1.0000000
end
basis "Zn_cc-pwCVDZ-PP" SPHERICAL
Zn S
629.1260000 0.0005590 -0.0001210 0.0004210
62.9635000 -0.0096800 0.0014890 -0.0051090
39.5791000 0.0623540 -0.0127370 0.0414470
11.9173000 -0.4148790 0.0972460 -0.3416430
2.5082400 0.7544660 -0.2199170 1.4386170
1.0301900 0.4589960 -0.2364740 -0.9824290
0.1540020 0.0116640 0.5812910 -1.1876310
Zn S
0.0527950 1.0000000
Zn S
5.0733000 1.0000000
Zn P
92.9034000 0.0024880 -0.0004030 -0.0005300
19.7452000 -0.0791360 0.0154470 0.0247430
4.5507300 0.3880590 -0.0843250 -0.1424780
2.0019000 0.5093540 -0.1364890 -0.2340320
0.8438790 0.2245750 0.0008020 0.0921870
0.2033810 0.0126800 0.5157920 0.8377700
Zn P
0.0595720 1.0000000
Zn P
5.3705000 1.0000000
Zn D
71.2766000 0.0158950 -0.0225160
22.7604000 0.0924540 -0.1333030
8.3236900 0.2594720 -0.3932530
3.1687500 0.4033140 -0.3512140
1.1470300 0.3878340 0.4061710
Zn D
0.3666430 1.0000000
Zn D
3.3188000 1.0000000
Zn F
9.5199000 1.0000000
Zn F
3.2168000 1.0000000
end
basis "Ga_cc-pwCVDZ-PP" SPHERICAL
Ga S
2.848200E+03 3.620000E-04 -9.700000E-05
4.206640E+02 2.117000E-03 -6.140000E-04
2.981180E+01 1.189640E-01 -3.106900E-02
1.422070E+01 -4.617230E-01 1.267840E-01
2.676430E+00 7.515590E-01 -2.642880E-01
1.133530E+00 4.472020E-01 -2.754710E-01
Ga S
2.072200E-01 1.0000000
Ga S
7.325100E-02 1.0000000
Ga S
1.032600E+00 1.0000000
Ga P
1.096240E+02 2.101000E-03 -2.880000E-04
2.108550E+01 -8.019600E-02 1.355500E-02
4.922600E+00 3.964150E-01 -7.362900E-02
2.155910E+00 5.190760E-01 -1.208600E-01
9.019130E-01 2.075200E-01 -1.960000E-03
2.020040E-01 7.825000E-03 4.932060E-01
Ga P
5.746200E-02 1.0000000
Ga P
6.607000E-01 1.0000000
Ga D
8.579780E+01 1.466800E-02
2.768220E+01 8.562100E-02
1.017600E+01 2.483360E-01
3.922080E+00 4.014140E-01
1.458580E+00 3.986040E-01
4.887600E-01 1.868980E-01
Ga D
1.772000E-01 1.0000000
Ga D
6.746000E-01 1.0000000
Ga F
1.398000E+00 1.0000000
end
basis "Ge_cc-pwCVDZ-PP" SPHERICAL
Ge S
2.611740E+03 6.560000E-04 -2.010000E-04
3.900300E+02 3.595000E-03 -1.176000E-03
3.422790E+01 1.001260E-01 -2.918700E-02
1.510720E+01 -4.349590E-01 1.340270E-01
2.927740E+00 7.355000E-01 -2.958060E-01
1.271590E+00 4.585920E-01 -3.087300E-01
Ge S
2.624970E-01 1.0000000
Ge S
9.430600E-02 1.0000000
Ge S
1.227000E+00 1.0000000
Ge P
1.083790E+02 2.678000E-03 -4.610000E-04
2.266970E+01 -8.076300E-02 1.665800E-02
5.368970E+00 3.986760E-01 -9.179100E-02
2.360250E+00 5.230260E-01 -1.485590E-01
1.004580E+00 1.984560E-01 3.080000E-04
2.608400E-01 7.404000E-03 5.385500E-01
Ge P
7.922700E-02 1.0000000
Ge P
9.116000E-01 1.0000000
Ge D
9.882480E+01 1.309600E-02
3.200780E+01 8.114900E-02
1.184560E+01 2.432460E-01
4.627720E+00 4.014740E-01
1.758440E+00 4.024370E-01
6.091920E-01 1.785400E-01
Ge D
2.425000E-01 1.0000000
Ge D
8.554000E-01 1.0000000
Ge F
1.765000E+00 1.0000000
end
basis "As_cc-pwCVDZ-PP" SPHERICAL
As S
2.542810E+03 1.137000E-03 -3.900000E-04
3.811690E+02 6.055000E-03 -2.190000E-03
4.023420E+01 8.412500E-02 -2.685300E-02
1.612170E+01 -4.052850E-01 1.368780E-01
3.201890E+00 7.129260E-01 -3.204570E-01
1.420960E+00 4.733760E-01 -3.373910E-01
As S
3.214430E-01 1.0000000
As S
1.167350E-01 1.0000000
As S
1.424800E+00 1.0000000
As P
9.953490E+01 3.857000E-03 -7.720000E-04
2.411950E+01 -8.510100E-02 1.994100E-02
5.841960E+00 4.047620E-01 -1.072100E-01
2.560100E+00 5.314780E-01 -1.722590E-01
1.093080E+00 1.840120E-01 8.761000E-03
3.184240E-01 5.764000E-03 5.697440E-01
As P
1.009720E-01 1.0000000
As P
1.180300E+00 1.0000000
As D
1.135090E+02 1.198000E-02
3.688720E+01 7.954400E-02
1.368930E+01 2.367550E-01
5.389640E+00 4.015340E-01
2.080460E+00 4.066860E-01
7.375680E-01 1.731620E-01
As D
3.078000E-01 1.0000000
As D
1.040800E+00 1.0000000
As F
2.144100E+00 1.0000000
end
basis "Se_cc-pwCVDZ-PP" SPHERICAL
Se S
2.609720E+03 1.829000E-03 -6.940000E-04
3.915228E+02 9.706000E-03 -3.866000E-03
4.828930E+01 7.160600E-02 -2.483900E-02
1.680190E+01 -3.839800E-01 1.402070E-01
3.514900E+00 6.919260E-01 -3.422800E-01
1.589400E+00 4.918930E-01 -3.645980E-01
Se S
3.830000E-01 1.0000000
Se S
1.399000E-01 1.0000000
Se S
1.634000E+00 1.0000000
Se P
1.000192E+02 4.761000E-03 -1.058000E-03
2.589090E+01 -8.489900E-02 2.170900E-02
6.209300E+00 4.286550E-01 -1.262430E-01
2.661300E+00 5.430600E-01 -1.935450E-01
1.092900E+00 1.492830E-01 4.737300E-02
3.597000E-01 1.071000E-03 5.918060E-01
Se P
1.137000E-01 1.0000000
Se P
1.440500E+00 1.0000000
Se D
1.285080E+02 1.101100E-02
4.152120E+01 7.785600E-02
1.551820E+01 2.328190E-01
6.160820E+00 4.017880E-01
2.411340E+00 4.089460E-01
8.719360E-01 1.680930E-01
Se D
3.656000E-01 1.0000000
Se D
1.223800E+00 1.0000000
Se F
2.568000E+00 1.0000000
end
basis "Br_cc-pwCVDZ-PP" SPHERICAL
Br S
2.808600E+03 1.606000E-03 -6.350000E-04
4.211800E+02 8.393000E-03 -3.492000E-03
5.034570E+01 6.957800E-02 -2.519500E-02
1.791330E+01 -3.899080E-01 1.501130E-01
3.805310E+00 6.944970E-01 -3.662260E-01
1.749680E+00 4.913540E-01 -3.834220E-01
Br S
4.485550E-01 1.0000000
Br S
1.644980E-01 1.0000000
Br S
1.834900E+00 1.0000000
Br P
1.057520E+02 5.341000E-03 -1.308000E-03
2.763680E+01 -8.308400E-02 2.292100E-02
6.596560E+00 4.477660E-01 -1.450290E-01
2.785220E+00 5.506170E-01 -2.090370E-01
1.078120E+00 1.235000E-01 9.373000E-02
3.935370E-01 -3.771000E-03 6.050210E-01
Br P
1.274690E-01 1.0000000
Br P
1.705000E+00 1.0000000
Br D
1.438650E+02 1.023700E-02
4.611630E+01 7.608300E-02
1.736940E+01 2.298070E-01
6.951070E+00 4.033470E-01
2.756070E+00 4.097280E-01
1.011780E+00 1.627900E-01
Br D
4.291000E-01 1.0000000
Br D
1.414700E+00 1.0000000
Br F
3.019100E+00 1.0000000
end
basis "Kr_cc-pwCVDZ-PP" SPHERICAL
Kr S
2.953750E+03 2.439000E-03 -1.048000E-03
4.431400E+02 1.286800E-02 -5.803000E-03
6.022680E+01 6.346300E-02 -2.458900E-02
1.821130E+01 -3.849140E-01 1.562020E-01
4.228660E+00 6.677030E-01 -3.742040E-01
1.967030E+00 5.244550E-01 -4.126360E-01
Kr S
5.141110E-01 1.0000000
Kr S
1.898500E-01 1.0000000
Kr S
2.066400E+00 1.0000000
Kr P
1.110130E+02 6.067000E-03 -1.602000E-03
2.919230E+01 -8.323900E-02 2.431600E-02
7.081200E+00 4.575930E-01 -1.594620E-01
2.980890E+00 5.551010E-01 -2.199440E-01
1.104910E+00 1.106640E-01 1.369710E-01
4.287160E-01 -7.894000E-03 6.096080E-01
Kr P
1.428910E-01 1.0000000
Kr P
1.972200E+00 1.0000000
Kr D
1.596040E+02 9.673000E-03
5.075170E+01 7.495400E-02
1.927890E+01 2.275310E-01
7.758360E+00 4.035260E-01
3.106490E+00 4.110820E-01
1.155580E+00 1.588670E-01
Kr D
5.000000E-01 1.0000000
Kr D
1.618100E+00 1.0000000
Kr F
3.477400E+00 1.0000000
end
basis "Y_cc-pwCVDZ-PP" SPHERICAL
Y S
29.2935000 0.0066660 -0.0013580 0.0112420
16.6827000 -0.0497340 0.0123920 -0.0574010
10.4235000 0.1315590 -0.0375720 0.1106480
3.0952600 -0.5243820 0.1741090 -0.3769430
0.7079710 0.7863790 -0.3385090 1.2026360
0.3225670 0.4639580 -0.3354170 -0.4875820
0.0690850 0.0204860 0.6581470 -1.8636390
Y S
0.0274150 1.0000000
Y S
0.2984000 1.0000000
Y P
9.0271500 0.0203960 -0.0056190 0.0111310
4.0242700 -0.1536620 0.0465110 -0.0963010
0.9906740 0.4320820 -0.1495270 0.2986850
0.4727970 0.4983480 -0.2243370 0.8892190
0.2197340 0.1957420 -0.0114700 -1.4854780
0.0800880 0.0140830 0.6364970 -0.1131120
Y P
0.0306400 1.0000000
Y P
0.3327000 1.0000000
Y D
4.3045000 -0.0043910 0.0044330
1.3201900 0.1196820 -0.1499100
0.5614050 0.2962740 -0.3732930
0.2267020 0.3908730 -0.3129870
0.0879490 0.3539610 0.4218970
Y D
0.0323050 1.0000000
Y D
0.9830000 1.0000000
Y F
0.8499000 1.0000000
Y F
0.2028000 1.0000000
end
basis "Zr_cc-pwCVDZ-PP" SPHERICAL
Zr S
53.4460000 0.0014860 -0.0003080 0.0028110
17.0981000 -0.0365920 0.0096310 -0.0412920
10.6875000 0.1321550 -0.0390430 0.1148910
3.3913400 -0.5464540 0.1847170 -0.4348090
0.7884750 0.8022910 -0.3584690 1.4174320
0.3599820 0.4583040 -0.3208280 -0.7286190
0.0777920 0.0203880 0.6560480 -1.6769590
Zr S
0.0302340 1.0000000
Zr S
0.2998000 1.0000000
Zr P
9.9011600 0.0214360 -0.0058310 -0.0078290
4.4181900 -0.1604130 0.0481520 0.0660080
1.0931000 0.4543260 -0.1600800 -0.2113740
0.5187860 0.4991190 -0.2201350 -0.3575490
0.2363630 0.1777830 0.0355150 0.1703870
0.0847070 0.0104040 0.6181780 0.8518400
Zr P
0.0311380 1.0000000
Zr P
0.2476000 1.0000000
Zr D
4.3948700 -0.0082920 0.0084760
1.5708900 0.1278490 -0.1579890
0.6923540 0.3219090 -0.3979000
0.2904140 0.3998190 -0.2555990
0.1158780 0.3194760 0.4914180
Zr D
0.0429250 1.0000000
Zr D
1.1606000 1.0000000
Zr F
1.2022000 1.0000000
Zr F
0.3272000 1.0000000
end
basis "Nb_cc-pwCVDZ-PP" SPHERICAL
Nb S
80.8096000 0.0008890 -0.0002000 0.0015640
17.9220000 -0.0347930 0.0093020 -0.0382840
11.2050000 0.1389100 -0.0414910 0.1209450
3.6990100 -0.5655680 0.1923710 -0.4647790
0.8712090 0.8147210 -0.3713520 1.5031600
0.3974440 0.4547970 -0.3068350 -0.8262330
0.0854690 0.0200510 0.6546160 -1.5845850
Nb S
0.0326640 1.0000000
Nb S
0.3119000 1.0000000
Nb P
10.6457000 0.0234360 -0.0064960 -0.0091300
4.8235100 -0.1683110 0.0513810 0.0732300
1.2030900 0.4693810 -0.1706080 -0.2370360
0.5695080 0.4980520 -0.2198720 -0.3685640
0.2569700 0.1675400 0.0561670 0.2364390
0.0929460 0.0087660 0.6165950 0.8267330
Nb P
0.0338800 1.0000000
Nb P
0.3413000 1.0000000
Nb D
4.5456300 -0.0104650 0.0105280
1.8272300 0.1305530 -0.1615000
0.8257640 0.3347580 -0.4113720
0.3551560 0.4020270 -0.2117820
0.1447240 0.3008350 0.4861590
Nb D
0.0543230 1.0000000
Nb D
1.3397000 1.0000000
Nb F
1.5856000 1.0000000
Nb F
0.4690000 1.0000000
end
basis "Mo_cc-pwCVDZ-PP" SPHERICAL
Mo S
106.9780000 0.0007350 -0.0001760 0.0011660
18.8824000 -0.0350900 0.0093320 -0.0376070
11.8077000 0.1473480 -0.0438110 0.1259800
4.0211800 -0.5833630 0.1972320 -0.4752370
0.9568160 0.8256350 -0.3773110 1.4989830
0.4356920 0.4523110 -0.2939670 -0.8223450
0.0925180 0.0190550 0.6498330 -1.5606240
Mo S
0.0348540 1.0000000
Mo S
0.3328000 1.0000000
Mo P
11.4118000 0.0253450 -0.0070220 -0.0104200
5.2453500 -0.1752130 0.0533390 0.0798670
1.3188400 0.4812720 -0.1756430 -0.2629000
0.6229830 0.4972610 -0.2162130 -0.3651840
0.2791080 0.1595550 0.0679580 0.2866730
0.1005260 0.0075430 0.6128160 0.8002580
Mo P
0.0362770 1.0000000
Mo P
0.4371000 1.0000000
Mo D
5.2576100 -0.0147610 0.0154390
2.1046200 0.1319820 -0.1606210
0.9582010 0.3470860 -0.4232290
0.4140470 0.4054710 -0.1923390
0.1684500 0.2880580 0.5314590
Mo D
0.0623420 1.0000000
Mo D
1.5039000 1.0000000
Mo F
1.9502000 1.0000000
Mo F
0.6007000 1.0000000
end
basis "Tc_cc-pwCVDZ-PP" SPHERICAL
Tc S
132.6560000 0.0006860 -0.0001680 0.0009800
19.8986000 -0.0360010 0.0093110 -0.0378410
12.4450000 0.1564650 -0.0455350 0.1317670
4.3605000 -0.5995730 0.1986020 -0.4834180
1.0443600 0.8357100 -0.3749740 1.4848540
0.4741590 0.4490550 -0.2817600 -0.8047310
0.0987360 0.0183780 0.6329980 -1.5511910
Tc S
0.0367360 1.0000000
Tc S
1.8559000 1.0000000
Tc P
12.1789000 0.0273140 -0.0074300 -0.0116300
5.6848400 -0.1814030 0.0541370 0.0854050
1.4398300 0.4908910 -0.1762270 -0.2844050
0.6789090 0.4965410 -0.2096540 -0.3578760
0.3025150 0.1532990 0.0734980 0.3260330
0.1073070 0.0067000 0.6070490 0.7801240
Tc P
0.0381770 1.0000000
Tc P
1.8254000 1.0000000
Tc D
5.7601300 -0.0164110 0.0169910
2.3642400 0.1344070 -0.1548960
1.0887100 0.3547260 -0.4281920
0.4740600 0.4044790 -0.1789920
0.1936070 0.2788770 0.5346560
Tc D
0.0714600 1.0000000
Tc D
1.7067000 1.0000000
Tc F
2.2992000 1.0000000
Tc F
0.7228000 1.0000000
end
basis "Ru_cc-pwCVDZ-PP" SPHERICAL
Ru S
159.3720000 0.0006730 -0.0001690 0.0008950
20.9016000 -0.0371610 0.0093920 -0.0396350
13.0741000 0.1665170 -0.0477130 0.1442430
4.7147400 -0.6159540 0.2011130 -0.5192870
1.1361200 0.8428300 -0.3734210 1.5854040
0.5154640 0.4477630 -0.2738590 -0.9082030
0.1067670 0.0184450 0.6093840 -1.4720020
Ru S
0.0392180 1.0000000
Ru S
2.0049000 1.0000000
Ru P
12.8738000 0.0299680 -0.0078010 -0.0135020
6.1475000 -0.1879300 0.0536560 0.0937330
1.5652400 0.4999900 -0.1719400 -0.3159100
0.7361940 0.4957320 -0.1991700 -0.3618000
0.3263170 0.1475150 0.0744110 0.4008770
0.1124070 0.0060880 0.5971370 0.7537660
Ru P
0.0391720 1.0000000
Ru P
2.0058000 1.0000000
Ru D
6.2126500 -0.0245970 0.0261160
2.7853900 0.1273340 -0.1459400
1.2685100 0.3570810 -0.4425210
0.5517900 0.4082070 -0.1690200
0.2247310 0.2812400 0.5052370
Ru D
0.0824110 1.0000000
Ru D
1.9189000 1.0000000
Ru F
2.6573000 1.0000000
Ru F
0.8500000 1.0000000
end
basis "Rh_cc-pwCVDZ-PP" SPHERICAL
Rh S
184.6660000 0.0006920 -0.0001780 0.0008370
21.9974000 -0.0383930 0.0094560 -0.0402860
13.7616000 0.1760190 -0.0494720 0.1506490
5.0872000 -0.6299250 0.2018670 -0.5268510
1.2294000 0.8495440 -0.3698090 1.5723820
0.5568140 0.4457290 -0.2653310 -0.8876430
0.1140670 0.0182040 0.5891540 -1.4709450
Rh S
0.0414150 1.0000000
Rh S
2.1539000 1.0000000
Rh P
13.6985000 0.0318210 -0.0085830 -0.0151640
6.6247600 -0.1930280 0.0568110 0.1011250
1.6961300 0.5062420 -0.1801720 -0.3456410
0.7973510 0.4949020 -0.2034110 -0.3454850
0.3520340 0.1440300 0.0848180 0.4221020
0.1233420 0.0056080 0.6010570 0.7304790
Rh P
0.0431300 1.0000000
Rh P
2.2173000 1.0000000
Rh D
18.7370000 0.0064810 -0.0075900
11.7046000 -0.0139420 0.0162940
2.2555800 0.2506820 -0.3347730
0.9494110 0.4511110 -0.4463960
0.3661640 0.3839990 0.3299670
Rh D
0.1239770 1.0000000
Rh D
2.2449000 1.0000000
Rh F
3.0640000 1.0000000
Rh F
0.9936000 1.0000000
end
basis "Pd_cc-pwCVDZ-PP" SPHERICAL
Pd S
208.1230000 0.0007270 -0.0001890 0.0008000
22.8525000 -0.0409280 0.0098180 -0.0417810
14.2986000 0.1922850 -0.0528760 0.1593620
5.4880100 -0.6501040 0.2035110 -0.5231230
1.3253200 0.8565530 -0.3639350 1.4917730
0.5989570 0.4438760 -0.2582190 -0.7916960
0.1209830 0.0178500 0.5704320 -1.5172540
Pd S
0.0434590 1.0000000
Pd S
2.2956000 1.0000000
Pd P
14.0509000 0.0379970 -0.0093130 -0.0186030
7.1390600 -0.2040770 0.0546710 0.1098650
1.8300700 0.5137680 -0.1661610 -0.3664000
0.8583350 0.4942400 -0.1858420 -0.3473160
0.3772750 0.1402910 0.0731610 0.4820340
0.1256960 0.0051570 0.5861720 0.7096400
Pd P
0.0426590 1.0000000
Pd P
2.3900000 1.0000000
Pd D
19.2539000 0.0066240 -0.0078390
10.5848000 -0.0184110 0.0218380
2.4561900 0.2633960 -0.3691550
1.0352900 0.4524480 -0.4309590
0.4020080 0.3758330 0.3749650
Pd D
0.1370570 1.0000000
Pd D
2.4699000 1.0000000
Pd F
3.4821000 1.0000000
Pd F
1.1484000 1.0000000
end
basis "Ag_cc-pwCVDZ-PP" SPHERICAL
Ag S
180.0750000 0.0008490 -0.0002030 -0.0008620
21.8987000 -0.0654500 0.0157230 0.0525460
13.8670000 0.2977650 -0.0792290 -0.2081000
6.1426300 -0.7531210 0.2226340 0.5249720
1.4381400 0.8811750 -0.3491960 -1.2701730
0.6483820 0.4351760 -0.2559780 0.5393730
0.1288820 0.0147380 0.5486660 1.6533910
Ag S
0.0457380 1.0000000
Ag S
2.3985000 1.0000000
Ag P
11.8751000 0.1162480 -0.0282840 -0.0528570
8.0024500 -0.3072860 0.0783470 0.1470390
2.0176600 0.5157360 -0.1567410 -0.3129730
0.9542300 0.5031040 -0.1886250 -0.3708280
0.4231180 0.1420950 0.0635650 0.4236290
0.1358850 0.0051530 0.5817780 0.7536550
Ag P
0.0454010 1.0000000
Ag P
2.5852000 1.0000000
Ag D
26.4320000 0.0034790 -0.0047330
11.0345000 -0.0138480 0.0190700
2.7378700 0.2545990 -0.4332980
1.1957500 0.4498490 -0.4445680
0.4820420 0.3757380 0.4914420
Ag D
0.1729080 1.0000000
Ag D
2.8365000 1.0000000
Ag F
3.9751000 1.0000000
Ag F
1.3299000 1.0000000
end
basis "Cd_cc-pwCVDZ-PP" SPHERICAL
Cd S
223.8530000 0.0008710 -0.0002290 0.0010770
23.0948000 -0.0643070 0.0155940 -0.0716490
14.6522000 0.3013160 -0.0810470 0.2889750
6.5704440 -0.7605240 0.2272510 -0.7315460
1.5378300 0.8940710 -0.3625630 1.9768990
0.6909840 0.4278790 -0.2507830 -1.3519510
0.1349130 0.0101880 0.6135330 -1.1186740
Cd S
0.0474420 1.0000000
Cd S
2.6738000 1.0000000
Cd P
13.7175000 0.0776160 -0.0180110 -0.0307300
8.4632200 -0.2579430 0.0637170 0.1087440
2.1182000 0.5352740 -0.1587410 -0.2782310
0.9892620 0.4963620 -0.1762800 -0.3293900
0.4317810 0.1231090 0.0710060 0.3546300
0.1391600 0.0032100 0.5775860 0.7814580
Cd P
0.0461490 1.0000000
Cd P
2.7157000 1.0000000
Cd D
31.6697000 0.0031630 -0.0048710
12.2214000 -0.0117910 0.0185820
3.1219900 0.2411940 -0.4766730
1.3894100 0.4489980 -0.4576040
0.5732030 0.3802110 0.5714620
Cd D
0.2117080 1.0000000
Cd D
3.3125000 1.0000000
Cd F
4.5765000 1.0000000
Cd F
1.5393000 1.0000000
end
basis "In_cc-pwCVDZ-PP" SPHERICAL
In S
2.651310E+02 7.700000E-04 -2.300000E-04
2.556940E+01 -5.279100E-02 1.408800E-02
1.600410E+01 2.593430E-01 -7.861500E-02
6.818850E+00 -7.392890E-01 2.528640E-01
1.666760E+00 8.857730E-01 -4.155450E-01
7.692320E-01 4.425920E-01 -2.966470E-01
In S
1.704150E-01 1.0000000
In S
6.223000E-02 1.0000000
In S
6.629000E-01 1.0000000
In P
1.446910E+01 9.017700E-02 -1.902300E-02
9.280830E+00 -2.676420E-01 5.915700E-02
2.082010E+00 6.644830E-01 -1.807490E-01
8.443140E-01 4.616900E-01 -1.145820E-01
1.869000E-01 2.705900E-02 4.407390E-01
In P
5.477700E-02 1.0000000
In P
4.939000E-01 1.0000000
In D
3.078790E+01 5.766000E-03
1.925550E+01 -1.070800E-02
3.196620E+00 2.938600E-01
1.332100E+00 5.108690E-01
5.046190E-01 3.415190E-01
In D
1.498000E-01 1.0000000
In D
4.947000E-01 1.0000000
In F
9.981000E-01 1.0000000
end
basis "Sn_cc-pwCVDZ-PP" SPHERICAL
Sn S
3.803660E+02 1.165000E-03 -4.420000E-04
2.858220E+01 -2.600600E-02 5.702000E-03
1.788920E+01 1.660430E-01 -5.289400E-02
6.928620E+00 -6.589140E-01 2.520870E-01
1.783910E+00 8.693360E-01 -4.703430E-01
8.431380E-01 4.521320E-01 -3.161440E-01
Sn S
2.052280E-01 1.0000000
Sn S
7.663600E-02 1.0000000
Sn S
7.784000E-01 1.0000000
Sn P
1.854890E+01 3.702100E-02 -9.052000E-03
9.566960E+00 -1.938660E-01 5.176200E-02
2.218610E+00 6.575940E-01 -2.217430E-01
9.214590E-01 4.555060E-01 -1.242790E-01
2.178580E-01 2.721600E-02 5.218530E-01
Sn P
6.932000E-02 1.0000000
Sn P
5.984000E-01 1.0000000
Sn D
3.856260E+01 4.261000E-03
2.176130E+01 -6.897000E-03
3.661110E+00 2.762770E-01
1.558330E+00 5.143230E-01
6.095230E-01 3.445590E-01
Sn D
1.897000E-01 1.0000000
Sn D
5.931000E-01 1.0000000
Sn F
1.206300E+00 1.0000000
end
basis "Sb_cc-pwCVDZ-PP" SPHERICAL
Sb S
3.715840E+02 1.591000E-03 6.540000E-04
2.653920E+01 -4.168400E-02 -1.096200E-02
1.662130E+01 2.733430E-01 9.383300E-02
7.735510E+00 -7.676850E-01 -3.040090E-01
1.892340E+00 8.994960E-01 5.084090E-01
9.104310E-01 4.313870E-01 3.392390E-01
Sb S
2.442310E-01 1.0000000
Sb S
9.239700E-02 1.0000000
Sb S
8.601000E-01 1.0000000
Sb P
1.605090E+01 9.215700E-02 -2.531300E-02
1.026210E+01 -2.755590E-01 7.979600E-02
2.428320E+00 6.586400E-01 -2.420940E-01
1.033600E+00 4.668920E-01 -1.486050E-01
2.594400E-01 2.851100E-02 5.489440E-01
Sb P
8.610800E-02 1.0000000
Sb P
6.770000E-01 1.0000000
Sb D
4.547850E+01 3.259000E-03
1.851140E+01 -5.497000E-03
3.916000E+00 2.799530E-01
1.714820E+00 5.127510E-01
6.973190E-01 3.328720E-01
Sb D
2.304000E-01 1.0000000
Sb D
6.846000E-01 1.0000000
Sb F
1.400400E+00 1.0000000
end
basis "Te_cc-pwCVDZ-PP" SPHERICAL
Te S
2.111190E+03 6.120000E-04 2.510000E-04
3.116910E+02 3.207000E-03 1.457000E-03
1.382260E+01 4.055120E-01 1.637020E-01
8.717480E+00 -9.325880E-01 -3.984550E-01
1.983030E+00 9.196570E-01 5.780740E-01
9.703770E-01 4.046710E-01 3.271240E-01
Te S
2.797650E-01 1.0000000
Te S
1.067760E-01 1.0000000
Te S
9.701000E-01 1.0000000
Te P
1.706290E+01 8.934000E-02 -2.686100E-02
1.083060E+01 -2.711680E-01 8.630400E-02
2.593800E+00 6.620230E-01 -2.735020E-01
1.126760E+00 4.607440E-01 -1.513900E-01
3.001760E-01 2.880900E-02 5.839760E-01
Te P
9.755100E-02 1.0000000
Te P
7.747000E-01 1.0000000
Te D
5.091060E+01 3.354000E-03
1.846470E+01 -3.642000E-03
4.276170E+00 2.780800E-01
1.897700E+00 5.163480E-01
7.864800E-01 3.265710E-01
Te D
2.638000E-01 1.0000000
Te D
7.782000E-01 1.0000000
Te F
1.630800E+00 1.0000000
end
basis "I_cc-pwCVDZ-PP" SPHERICAL
I S
2.449790E+03 4.190000E-04 1.750000E-04
3.598080E+02 2.240000E-03 1.057000E-03
1.440580E+01 3.972230E-01 1.690000E-01
9.076320E+00 -9.322490E-01 -4.217930E-01
2.088100E+00 9.371380E-01 6.388640E-01
1.034980E+00 3.920860E-01 3.201150E-01
I S
3.162840E-01 1.0000000
I S
1.217190E-01 1.0000000
I S
1.064800E+00 1.0000000
I P
1.953010E+01 5.893400E-02 -1.883600E-02
1.108820E+01 -2.309300E-01 8.000600E-02
2.715630E+00 6.648010E-01 -3.066520E-01
1.204300E+00 4.506730E-01 -1.475940E-01
3.399450E-01 2.898000E-02 6.075060E-01
I P
1.108810E-01 1.0000000
I P
8.790000E-01 1.0000000
I D
4.547650E+01 4.266000E-03
1.319280E+01 -1.362500E-02
4.227410E+00 3.097560E-01
1.942800E+00 5.097720E-01
8.397710E-01 2.974610E-01
I D
3.000000E-01 1.0000000
I D
8.802000E-01 1.0000000
I F
1.857200E+00 1.0000000
end
basis "Xe_cc-pwCVDZ-PP" SPHERICAL
Xe S
2.058320E+03 9.380000E-04 -4.380000E-04
3.074270E+02 4.420000E-03 -2.277000E-03
1.578150E+01 3.543950E-01 -1.557960E-01
9.544700E+00 -8.885140E-01 4.175780E-01
2.229690E+00 9.496240E-01 -6.793250E-01
1.112000E+00 3.810660E-01 -3.183090E-01
Xe S
3.554300E-01 1.0000000
Xe S
1.377260E-01 1.0000000
Xe S
1.178500E+00 1.0000000
Xe P
2.017250E+01 6.874000E-02 -2.296700E-02
1.181220E+01 -2.446140E-01 8.811500E-02
2.934600E+00 6.676480E-01 -3.233110E-01
1.318900E+00 4.501800E-01 -1.542280E-01
3.858160E-01 2.868900E-02 6.228820E-01
Xe P
1.269610E-01 1.0000000
Xe P
9.819000E-01 1.0000000
Xe D
5.266660E+01 4.807000E-03
1.434640E+01 -4.517000E-03
4.815970E+00 3.015100E-01
2.214960E+00 5.120370E-01
9.611280E-01 2.990900E-01
Xe D
3.412000E-01 1.0000000
Xe D
9.827000E-01 1.0000000
Xe F
2.138600E+00 1.0000000
end
basis "Hf_cc-pwCVDZ-PP" SPHERICAL
Hf S
29.2650000 0.0294330 -0.0090770 0.0309420
18.3491000 -0.1987340 0.0611920 -0.1631770
11.5257000 0.4359330 -0.1354740 0.3100050
4.3859900 -0.7730970 0.2530470 -0.5289420
0.8910800 0.8677580 -0.3699320 1.2562440
0.4057400 0.4202920 -0.3314430 -0.4970260
0.0950670 0.0131930 0.6577990 -1.8102840
Hf S
0.0358680 1.0000000
Hf S
1.1074000 1.0000000
Hf P
7.1199600 0.1786130 -0.0485910 -0.0658780
4.6018200 -0.5085500 0.1398590 0.1871460
2.9004600 0.1812060 -0.0462230 -0.0488380
0.9377910 0.6364370 -0.2282940 -0.3615180
0.3915000 0.4348840 -0.1575630 -0.1743340
0.1071520 0.0442170 0.5288190 0.9190410
Hf P
0.0367710 1.0000000
Hf P
1.8632000 1.0000000
Hf D
7.4982700 0.0144910 -0.0165460
4.6961800 -0.0529680 0.0618730
1.0636000 0.2380440 -0.3167410
0.4188210 0.4352750 -0.5274120
0.1545660 0.4244200 0.3428660
Hf D
0.0526440 1.0000000
Hf D
1.0566000 1.0000000
Hf F
0.8847000 1.0000000
Hf F
0.2700000 1.0000000
end
basis "Ta_cc-pwCVDZ-PP" SPHERICAL
Ta S
29.8670000 0.0287250 -0.0091320 0.0324720
18.7203000 -0.1985810 0.0630170 -0.1723550
11.7533000 0.4482880 -0.1437480 0.3341840
4.5708900 -0.7983960 0.2705360 -0.5725580
0.9478400 0.8861040 -0.4015970 1.3652610
0.4340380 0.4136940 -0.3195670 -0.6032250
0.1050310 0.0121460 0.6651050 -1.7315730
Ta S
0.0389480 1.0000000
Ta S
1.2903000 1.0000000
Ta P
7.3652400 0.1796820 -0.0508780 -0.0697670
4.7544000 -0.5211000 0.1495500 0.2016550
2.9959500 0.1911040 -0.0507540 -0.0482900
0.9941230 0.6464550 -0.2483790 -0.4247200
0.4196000 0.4240400 -0.1478010 -0.1275720
0.1182390 0.0425600 0.5415390 0.9415430
Ta P
0.0401010 1.0000000
Ta P
1.8881000 1.0000000
Ta D
7.5616000 0.0178690 -0.0205840
4.7408700 -0.0661360 0.0780240
1.1697500 0.2554580 -0.3544000
0.4793100 0.4454920 -0.5155940
0.1837040 0.4029670 0.4207610
Ta D
0.0644090 1.0000000
Ta D
1.1858000 1.0000000
Ta F
1.0845000 1.0000000
Ta F
0.3735000 1.0000000
end
basis "W_cc-pwCVDZ-PP" SPHERICAL
W S
31.1844000 0.0268990 -0.0086330 0.0314780
19.5385000 -0.1892380 0.0609770 -0.1676990
12.2602000 0.4339650 -0.1418640 0.3282920
4.7203700 -0.8043720 0.2797320 -0.5865250
1.0095700 0.9015400 -0.4285050 1.4154490
0.4634560 0.4101950 -0.3050150 -0.6488270
0.1137920 0.0110440 0.6713040 -1.6892530
W S
0.0416420 1.0000000
W S
1.4039000 1.0000000
W P
7.7873800 0.1852090 -0.0535080 -0.0749390
5.0493000 -0.5283120 0.1546790 0.2120220
3.1860200 0.1871580 -0.0504270 -0.0424460
1.0593700 0.6560130 -0.2604500 -0.4793750
0.4491060 0.4179250 -0.1384050 -0.0766750
0.1276250 0.0409650 0.5459010 0.9477960
W P
0.0427440 1.0000000
W P
1.9787000 1.0000000
W D
8.3098300 0.0219490 -0.0263810
5.2246300 -0.0773760 0.0952520
1.2952900 0.2632410 -0.3960520
0.5397610 0.4595460 -0.5079960
0.2089270 0.3922120 0.5236000
W D
0.0731130 1.0000000
W D
1.3398000 1.0000000
W F
1.2861000 1.0000000
W F
0.4769000 1.0000000
end
basis "Re_cc-pwCVDZ-PP" SPHERICAL
Re S
33.0133000 0.0221330 -0.0070680 0.0274240
20.6658000 -0.1618310 0.0530520 -0.1468310
12.9498000 0.3812300 -0.1282310 0.2908580
4.7782300 -0.7875220 0.2853960 -0.5801000
1.0858000 0.8980810 -0.4487810 1.4204980
0.5000250 0.4224690 -0.2976680 -0.6321790
0.1210690 0.0172060 0.6634730 -1.6875030
Re S
0.0438810 1.0000000
Re S
1.5499000 1.0000000
Re P
8.6759800 0.1394900 -0.0412390 -0.0651350
5.6538200 -0.3569770 0.1083450 0.1725300
1.4063900 0.4818040 -0.1688840 -0.2649320
0.6920560 0.5117960 -0.2386860 -0.4743410
0.3163520 0.1708180 0.0632430 0.3991830
0.1093090 0.0097820 0.6102210 0.8030920
Re P
0.0385810 1.0000000
Re P
1.7900000 1.0000000
Re D
8.6719700 0.0171910 -0.0203340
5.4414200 -0.0665390 0.0775390
1.3750800 0.2711570 -0.3686920
0.5838300 0.4487710 -0.4745880
0.2293620 0.3778590 0.4599950
Re D
0.0808850 1.0000000
Re D
1.4130000 1.0000000
Re F
1.4400000 1.0000000
Re F
0.5533000 1.0000000
end
basis "Os_cc-pwCVDZ-PP" SPHERICAL
Os S
34.5933000 0.0194050 -0.0059240 0.0286790
21.6442000 -0.1468750 0.0475810 -0.1533520
13.5521000 0.3551890 -0.1198590 0.3066570
4.8950800 -0.7883690 0.2905900 -0.6590400
1.1634600 0.9033000 -0.4633260 1.6880660
0.5380840 0.4302560 -0.2910580 -0.9098660
0.1306730 0.0181640 0.6489970 -1.5178370
Os S
0.0469820 1.0000000
Os S
1.7294000 1.0000000
Os P
9.1259400 0.1316100 -0.0379630 -0.0676070
5.8907300 -0.3487910 0.1036120 0.1858450
1.4397800 0.5276330 -0.1857190 -0.3480470
0.6929760 0.5000040 -0.2213770 -0.4511480
0.3084380 0.1387070 0.0960590 0.5586130
0.1086800 0.0055910 0.6029380 0.7068530
Os P
0.0381830 1.0000000
Os P
1.8897000 1.0000000
Os D
9.3395000 0.0158420 -0.0209240
5.8557100 -0.0635100 0.0807150
1.4647600 0.2828700 -0.4242800
0.6312200 0.4507810 -0.4620180
0.2506620 0.3664550 0.5555660
Os D
0.0891640 1.0000000
Os D
1.5402000 1.0000000
Os F
1.5904000 1.0000000
Os F
0.6278000 1.0000000
end
basis "Ir_cc-pwCVDZ-PP" SPHERICAL
Ir S
36.0577000 0.0172890 -0.0049480 0.0290550
22.5516000 -0.1359910 0.0431240 -0.1546790
14.1116000 0.3386690 -0.1138030 0.3116730
5.0447500 -0.7941690 0.2953180 -0.7039290
1.2441700 0.9080010 -0.4732180 1.8161160
0.5769240 0.4378070 -0.2840000 -1.0291110
0.1394660 0.0187690 0.6351880 -1.4393180
Ir S
0.0497400 1.0000000
Ir S
1.8375000 1.0000000
Ir P
9.5858000 0.1256510 -0.0379390 -0.0740030
6.1408800 -0.3433060 0.1069870 0.2101790
1.4976000 0.5536780 -0.2083670 -0.4612670
0.7141440 0.4910420 -0.2217720 -0.3768670
0.3120660 0.1228370 0.1266520 0.6521120
0.1151600 0.0033780 0.6103680 0.6073860
Ir P
0.0412770 1.0000000
Ir P
2.0406000 1.0000000
Ir D
9.9606900 0.0154630 -0.0198010
6.2430300 -0.0631200 0.0777020
1.5631700 0.2923090 -0.4252400
0.6819400 0.4527480 -0.4331870
0.2734460 0.3571590 0.4752470
Ir D
0.0980080 1.0000000
Ir D
1.6689000 1.0000000
Ir F
1.7526000 1.0000000
Ir F
0.7127000 1.0000000
end
basis "Pt_cc-pwCVDZ-PP" SPHERICAL
Pt S
37.3750000 0.0156980 -0.0041400 0.0303040
23.3685000 -0.1285150 0.0396870 -0.1595530
14.6164000 0.3299960 -0.1100630 0.3222870
5.2209620 -0.8039770 0.3003960 -0.7469090
1.3267320 0.9127650 -0.4809750 1.9183060
0.6163210 0.4444260 -0.2769970 -1.1164460
0.1480680 0.0192250 0.6216130 -1.3836520
Pt S
0.0523910 1.0000000
Pt S
1.9414000 1.0000000
Pt P
9.9926800 0.1240460 -0.0346870 -0.0771530
6.3831700 -0.3446320 0.0999320 0.2234940
1.5696500 0.5711200 -0.2018840 -0.5228040
0.7427790 0.4873560 -0.1984590 -0.3298980
0.3180200 0.1119590 0.1230340 0.7297730
0.1141460 0.0019280 0.5955770 0.5372880
Pt P
0.0398630 1.0000000
Pt P
2.1481000 1.0000000
Pt D
10.4126000 0.0150800 -0.0198660
6.5226600 -0.0622950 0.0796630
1.6643000 0.3006490 -0.4687940
0.7342080 0.4539610 -0.4051740
0.2974070 0.3490010 0.5192890
Pt D
0.1075990 1.0000000
Pt D
1.8047000 1.0000000
Pt F
1.9149000 1.0000000
Pt F
0.8018000 1.0000000
end
basis "Au_cc-pwCVDZ-PP" SPHERICAL
Au S
38.0008000 0.0200090 -0.0053040 0.0323400
23.9725000 -0.1516790 0.0463180 -0.1717620
15.2182000 0.3639600 -0.1199400 0.3395030
5.5399900 -0.8213260 0.3040620 -0.7461790
1.3855100 0.9366410 -0.4945010 1.9174980
0.6424610 0.4235270 -0.2555160 -1.1299310
0.1564960 0.0162500 0.6091630 -1.3662840
Au S
0.0549100 1.0000000
Au S
2.0643000 1.0000000
Au P
10.3092000 0.1282170 -0.0358850 -0.0772420
6.6276500 -0.3537900 0.1028900 0.2226110
1.6744700 0.5662110 -0.2009880 -0.4953530
0.8011160 0.4931710 -0.2010450 -0.3607470
0.3468790 0.1137750 0.1165490 0.7100000
0.1227010 0.0025340 0.5949690 0.5688390
Au P
0.0424280 1.0000000
Au P
2.2606000 1.0000000
Au D
11.0027000 0.0164670 -0.0236280
6.8916600 -0.0680130 0.0956720
1.8080800 0.2994920 -0.5412940
0.8210510 0.4543030 -0.3955330
0.3441610 0.3442240 0.6191650
Au D
0.1297430 1.0000000
Au D
2.0167000 1.0000000
Au F
2.0995000 1.0000000
Au F
0.8919000 1.0000000
end
basis "Hg_cc-pwCVDZ-PP" SPHERICAL
Hg S
41.4804000 0.0100720 0.0020320 0.0218280
22.5328000 -0.1147810 -0.0323140 -0.1555640
14.0790000 0.3564080 0.1153500 0.3860250
5.7247400 -0.8484430 -0.3177630 -0.8961040
1.4794800 0.9405960 0.5135230 2.3321950
0.6882660 0.4353290 0.2500500 -1.5976600
0.1641810 0.0131780 -0.6488410 -1.0536460
Hg S
0.0572230 1.0000000
Hg S
2.3359000 1.0000000
Hg P
10.5805000 0.1286920 -0.0344430 0.0714680
6.8053900 -0.3608420 0.1009290 -0.2108590
1.7901600 0.5641170 -0.1924390 0.4452040
0.8622610 0.5002740 -0.1960690 0.3916080
0.3752770 0.1137850 0.1042040 -0.6670830
0.1284210 0.0029390 0.5873870 -0.6195740
Hg P
0.0434470 1.0000000
Hg P
2.3585000 1.0000000
Hg D
11.5841000 0.0167290 -0.0249840
7.2487900 -0.0695580 0.1041030
1.9366200 0.3034370 -0.6169860
0.8987480 0.4548780 -0.3538260
0.3869310 0.3368080 0.6872800
Hg D
0.1504660 1.0000000
Hg D
2.2228000 1.0000000
Hg F
2.2727000 1.0000000
Hg F
0.9974000 1.0000000
end
basis "Tl_cc-pwCVDZ-PP" SPHERICAL
Tl S
3.610960E+01 2.297900E-02 5.901000E-03
2.257320E+01 -1.728970E-01 -5.444100E-02
1.411440E+01 4.807030E-01 1.709120E-01
6.159760E+00 -9.532140E-01 -3.868060E-01
1.570690E+00 9.608670E-01 5.717530E-01
7.459610E-01 4.319720E-01 2.895580E-01
Tl S
1.958840E-01 1.0000000
Tl S
7.100300E-02 1.0000000
Tl S
6.052000E-01 1.0000000
Tl P
1.038560E+01 1.621170E-01 -3.919900E-02
7.009390E+00 -4.046950E-01 1.017260E-01
1.776880E+00 6.949780E-01 -2.199420E-01
7.479420E-01 4.664960E-01 -1.194500E-01
1.768080E-01 2.801300E-02 4.597680E-01
Tl P
5.153200E-02 1.0000000
Tl P
4.342000E-01 1.0000000
Tl D
1.090870E+01 2.171200E-02
6.836490E+00 -8.326900E-02
1.997490E+00 3.418070E-01
9.144720E-01 4.833160E-01
3.895180E-01 3.047550E-01
Tl D
1.501000E-01 1.0000000
Tl D
4.690000E-01 1.0000000
Tl F
7.853000E-01 1.0000000
end
basis "Pb_cc-pwCVDZ-PP" SPHERICAL
Pb S
3.745830E+01 2.482400E-02 6.785000E-03
2.331700E+01 -1.810620E-01 -6.018700E-02
1.457590E+01 5.007060E-01 1.889710E-01
6.433760E+00 -9.797370E-01 -4.248380E-01
1.667190E+00 9.666300E-01 6.220350E-01
8.077320E-01 4.364870E-01 3.160880E-01
Pb S
2.270840E-01 1.0000000
Pb S
8.425200E-02 1.0000000
Pb S
6.807000E-01 1.0000000
Pb P
1.061860E+01 1.701740E-01 -4.795400E-02
7.187810E+00 -4.241790E-01 1.245560E-01
1.894390E+00 6.934430E-01 -2.597760E-01
8.167090E-01 4.737730E-01 -1.414800E-01
2.036880E-01 2.904700E-02 5.317690E-01
Pb P
6.497300E-02 1.0000000
Pb P
4.905000E-01 1.0000000
Pb D
1.372660E+01 1.078700E-02
6.989830E+00 -6.665000E-02
2.173520E+00 3.342590E-01
1.028120E+00 4.826840E-01
4.558570E-01 3.004140E-01
Pb D
1.822000E-01 1.0000000
Pb D
5.425000E-01 1.0000000
Pb F
8.938000E-01 1.0000000
end
basis "Bi_cc-pwCVDZ-PP" SPHERICAL
Bi S
2.118210E+02 1.088000E-03 4.220000E-04
2.132620E+01 -1.058620E-01 -3.853700E-02
1.336540E+01 5.308080E-01 2.172380E-01
6.946100E+00 -1.050265E+00 -4.810970E-01
1.712290E+00 9.958560E-01 7.015950E-01
8.391070E-01 3.989520E-01 2.905200E-01
Bi S
2.553640E-01 1.0000000
Bi S
9.670000E-02 1.0000000
Bi S
7.626000E-01 1.0000000
Bi P
1.106440E+01 1.672490E-01 -5.220100E-02
7.450000E+00 -4.252620E-01 1.390830E-01
2.010690E+00 6.925250E-01 -2.935560E-01
8.883210E-01 4.753740E-01 -1.585740E-01
2.363690E-01 2.985900E-02 5.743620E-01
Bi P
7.929000E-02 1.0000000
Bi P
5.558000E-01 1.0000000
Bi D
1.624610E+01 7.808000E-03
6.983630E+00 -6.683100E-02
2.374760E+00 3.241400E-01
1.153720E+00 4.858310E-01
5.259740E-01 3.010560E-01
Bi D
2.151000E-01 1.0000000
Bi D
6.194000E-01 1.0000000
Bi F
1.011000E+00 1.0000000
end
basis "Po_cc-pwCVDZ-PP" SPHERICAL
Po S
2.953900E+02 1.383000E-03 6.830000E-04
2.126830E+01 -1.050610E-01 -3.857300E-02
1.333790E+01 5.914250E-01 2.519580E-01
7.365210E+00 -1.115697E+00 -5.330160E-01
1.789200E+00 1.019162E+00 7.669010E-01
8.849940E-01 3.798790E-01 2.818780E-01
Po S
2.857870E-01 1.0000000
Po S
1.093240E-01 1.0000000
Po S
8.403000E-01 1.0000000
Po P
1.150690E+01 1.663640E-01 -5.591000E-02
7.729910E+00 -4.272350E-01 1.511230E-01
2.118940E+00 6.969640E-01 -3.261600E-01
9.553230E-01 4.713590E-01 -1.614090E-01
2.683520E-01 2.998700E-02 6.016150E-01
Po P
8.849400E-02 1.0000000
Po P
6.191000E-01 1.0000000
Po D
1.871300E+01 6.694000E-03
7.057080E+00 -6.710400E-02
2.550620E+00 3.257980E-01
1.250690E+00 4.957630E-01
5.742560E-01 2.931060E-01
Po D
2.330000E-01 1.0000000
Po D
6.772000E-01 1.0000000
Po F
1.140400E+00 1.0000000
end
basis "At_cc-pwCVDZ-PP" SPHERICAL
At S
3.040310E+02 1.031000E-03 4.960000E-04
2.240850E+01 -1.018690E-01 -3.874300E-02
1.404900E+01 5.632730E-01 2.490070E-01
7.589500E+00 -1.104512E+00 -5.516910E-01
1.894940E+00 1.026364E+00 8.155580E-01
9.523580E-01 3.833240E-01 2.868020E-01
At S
3.170410E-01 1.0000000
At S
1.224900E-01 1.0000000
At S
9.177000E-01 1.0000000
At P
1.200930E+01 1.631810E-01 -5.836300E-02
8.033000E+00 -4.244130E-01 1.606310E-01
2.223930E+00 7.031340E-01 -3.589420E-01
1.021330E+00 4.641680E-01 -1.621230E-01
3.012660E-01 3.026000E-02 6.248880E-01
At P
9.990300E-02 1.0000000
At P
6.854000E-01 1.0000000
At D
2.130840E+01 6.141000E-03
7.020760E+00 -7.066900E-02
2.768980E+00 3.190200E-01
1.373140E+00 5.044700E-01
6.368040E-01 2.924810E-01
At D
2.593000E-01 1.0000000
At D
7.494000E-01 1.0000000
At F
1.267700E+00 1.0000000
end
basis "Rn_cc-pwCVDZ-PP" SPHERICAL
Rn S
3.835850E+02 1.572000E-03 9.020000E-04
2.329360E+01 -7.618100E-02 -2.653500E-02
1.460960E+01 4.785080E-01 2.148510E-01
7.731990E+00 -1.043902E+00 -5.453780E-01
1.994240E+00 1.019071E+00 8.694020E-01
1.024070E+00 3.914520E-01 2.728620E-01
Rn S
3.454220E-01 1.0000000
Rn S
1.350810E-01 1.0000000
Rn S
1.016000E+00 1.0000000
Rn P
1.249920E+01 1.629940E-01 -6.093400E-02
8.339760E+00 -4.262290E-01 1.694830E-01
2.335910E+00 7.107760E-01 -3.880550E-01
1.090190E+00 4.580860E-01 -1.612760E-01
3.348980E-01 2.921300E-02 6.446740E-01
Rn P
1.125460E-01 1.0000000
Rn P
7.528000E-01 1.0000000
Rn D
2.417050E+01 5.878000E-03
6.945990E+00 -7.652000E-02
3.038090E+00 3.071660E-01
1.516840E+00 5.141680E-01
7.091570E-01 2.972850E-01
Rn D
2.888000E-01 1.0000000
Rn D
8.272000E-01 1.0000000
Rn F
1.395700E+00 1.0000000
end
ASSOCIATED_ECP "stuttgart-koeln_mcdhf_rsc_ecp"
# ELEMENTS REFERENCES
# --------- ----------
# O: B. Metz and H. Stoll, private communication (KAP)
# Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
# Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
# Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
# Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005).
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
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