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769 lines
23 KiB
Text
769 lines
23 KiB
Text
# ECP for rev2 of Consistent Gaussian basis sets for solid-state calculations.
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# to be used with corresponding "TZVP-rev2" basis sets in BASIS_pob
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#
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# Elements References
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# -------- ----------
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# Rb - I: Laun, J., Bredow, T., J. Comput. Chem. (2022) 43, 839-846.
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# https://doi.org/10.1002/jcc.26839
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# Cs - Po: Laun, J., Bredow, T., J. Comput. Chem. (2021), 42, 1064-1072.
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# https://doi.org/10.1002/jcc.26521
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pob-TZVP-rev2
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Rb nelec 28
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Rb ul
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2 1.00000000 0.00000000
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Rb S
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2 5.03168338 89.50394959
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2 2.01518543 0.43790360
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Rb P
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2 4.38354446 19.52047020
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2 4.33265928 39.03895536
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2 1.37428809 0.17060934
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2 1.22577239 0.41849988
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Rb D
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2 3.41560137 10.48266124
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2 3.41286337 15.72406028
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2 1.03050490 0.26608284
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2 1.01987216 0.40880218
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Rb F
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2 3.57440341 -4.47828443
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2 3.56571059 -5.95690751
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Sr nelec 28
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Sr ul
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2 1.00000000 0.00000000
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Sr S
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2 6.93346099 135.27104291
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2 4.11400383 17.94407140
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Sr P
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2 7.21681662 29.43808135
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2 7.17369617 58.88067486
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2 3.02279882 4.93628269
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2 2.86569903 9.72335207
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Sr D
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2 6.32151460 11.90723919
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2 6.39149949 17.85955144
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2 1.76972660 2.19918023
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2 1.63677166 2.89357087
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Sr F
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2 4.24419840 -5.50933325
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2 4.22916447 -7.30464169
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Y nelec 28
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Y ul
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2 1.00000000 0.00000000
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Y S
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2 7.85827500 135.13497400
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2 3.38212800 15.41163200
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Y P
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2 6.84979100 29.25143700
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2 6.71009200 58.50836300
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2 3.04215900 3.78024300
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2 2.93733000 7.67654700
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Y D
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2 5.41631500 11.84991100
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2 5.33341600 17.77810300
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2 1.97621200 2.06238300
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2 1.96111100 3.07565400
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Y F
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2 5.02859000 -6.92807800
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2 5.00558200 -9.15509900
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Zr nelec 28
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Zr ul
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2 1.00000000 0.00000000
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Zr S
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2 8.63652800 150.24299400
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2 3.71763900 18.78003600
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Zr P
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2 7.62672800 33.19279100
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2 7.45320700 66.38903900
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2 3.35838900 4.62072600
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2 3.22973800 9.26027000
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Zr D
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2 5.93808600 13.99338300
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2 5.82554400 20.99588200
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2 2.20501900 2.28516600
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2 2.20629200 3.44126000
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Zr F
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2 4.80021500 -5.23932000
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2 4.79899200 -6.98742400
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Nb nelec 28
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Nb ul
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2 1.00000000 0.00000000
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Nb S
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2 9.37657800 165.15673600
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2 4.04357200 21.82395100
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Nb P
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2 8.36360900 37.24928400
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2 8.16689800 74.50738900
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2 3.69307500 5.43948600
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2 3.55104700 10.91325200
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Nb D
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2 6.68910800 15.21454900
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2 6.53719300 22.83350800
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2 2.55111800 3.00005200
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2 2.56789600 4.55373400
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Nb F
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2 5.56828500 -6.28135400
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2 5.67137200 -8.75564400
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Mo nelec 28
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Mo ul
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2 1.00000000 0.00000000
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Mo S
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2 10.09700000 180.07685300
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2 4.37567000 24.71592000
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Mo P
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2 9.12656400 41.22767800
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2 8.86322300 82.45267000
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2 4.04494800 6.34509200
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2 3.86665700 12.45842300
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Mo D
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2 7.53575400 19.30874400
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2 7.27897600 28.97767400
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2 2.76320500 3.18951600
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2 2.77208500 4.70016900
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Mo F
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2 6.30663300 -7.17888800
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2 6.35644800 -9.74597800
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Tc nelec 28
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Tc ul
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2 1.00000000 0.00000000
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Tc S
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2 10.79936900 195.09130300
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2 4.70725700 27.34041300
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Tc P
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2 9.82669900 45.06081200
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2 9.56111500 90.11729500
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2 4.37857800 7.07051700
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2 4.19090700 14.04801900
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Tc D
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2 8.33604500 21.65775500
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2 8.24453300 32.47195900
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2 3.09370700 3.78952500
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2 3.16872200 6.05343000
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Tc F
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2 7.04094000 -7.99562300
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2 7.06947300 -10.74569600
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Ru nelec 28
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Ru ul
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2 1.00000000 0.00000000
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Ru S
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2 11.50059000 209.78649300
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2 5.06857500 30.21430700
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Ru P
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2 10.53263400 48.75124400
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2 10.19201000 97.49652900
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2 4.73489200 7.86018800
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2 4.50906500 15.32975100
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Ru D
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2 8.87797700 26.96750600
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2 8.76612200 40.43230300
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2 3.17019600 3.34075800
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2 3.22885100 5.25635200
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Ru F
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2 7.82024900 -8.84752500
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2 7.83964700 -11.83551800
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Rh nelec 28
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Rh ul
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2 1.00000000 0.00000000
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Rh S
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2 12.19481600 225.31205400
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2 5.40513700 32.44158200
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Rh P
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2 11.28075500 52.87282600
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2 10.92724800 105.74552600
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2 5.09011700 8.61934400
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2 4.85183200 16.97345900
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Rh D
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2 9.13633700 25.10850100
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2 8.96480800 37.69573100
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2 3.64361200 4.20258400
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2 3.63600700 6.29279000
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Rh F
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2 8.61622800 -9.67356800
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2 8.62943500 -12.89984700
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Pd nelec 28
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Pd ul
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2 1.00000000 0.00000000
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Pd S
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2 12.79882500 240.26278900
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2 5.80052800 34.72996100
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Pd P
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2 11.87469700 56.74692900
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2 11.47433500 113.44441700
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2 5.51599900 9.34563900
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2 5.24804300 18.34544700
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Pd D
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2 8.50221200 28.59555400
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2 7.98332400 43.45392100
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2 3.10762800 1.85228600
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2 2.47673400 1.40676500
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Pd F
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2 9.67957100 -10.98725500
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2 9.69134900 -14.62619000
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Ag nelec 28
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Ag ul
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2 1.00000000 0.00000000
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Ag S
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2 12.56771400 255.05477100
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2 6.99766200 36.98339300
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Ag P
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2 11.31649600 60.71570500
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2 10.95806300 121.44388900
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2 7.11140000 10.17186600
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2 6.77331900 20.48656400
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Ag D
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2 8.92843700 29.50493800
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2 11.10256700 44.01873600
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2 5.54321200 5.36833300
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2 3.92883500 7.40837500
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Ag F
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2 11.01291300 -12.62340300
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2 11.01989800 -16.76432700
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Cd nelec 28
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Cd ul
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2 1.00000000 0.00000000
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Cd S
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2 13.35517600 270.03944800
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2 7.30837800 38.87776600
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Cd P
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2 12.65972800 64.60747000
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2 12.28963900 129.21944500
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2 6.78617600 10.62255800
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2 6.40074300 21.26504600
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Cd D
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2 11.16172200 31.66396500
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2 11.21961500 47.48921600
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2 4.53773300 5.18620000
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2 4.33572700 7.56606300
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Cd F
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2 11.47898600 -12.63278500
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2 11.48702700 -16.76017100
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In nelec 28
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In ul
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2 1.00000000 0.00000000
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In S
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2 15.39282200 281.12235000
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2 8.05586400 61.90147000
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In P
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2 13.92867200 67.46215400
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2 13.34723400 134.94925000
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2 7.61413200 14.74614000
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2 7.31836500 29.63926200
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In D
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2 14.03471500 35.49325400
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2 14.51161600 53.17877300
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2 5.55055000 9.17728100
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2 5.05941500 12.39241000
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In F
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2 12.53905600 -13.72807800
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2 12.55256100 -18.20686600
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Sn nelec 28
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Sn ul
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2 1.00000000 0.00000000
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Sn S
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2 17.42041400 279.98868200
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2 7.63115500 62.37781000
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Sn P
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2 16.13102400 66.16252300
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2 15.62807700 132.17439600
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2 7.32560800 16.33941700
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2 6.94251900 32.48895900
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Sn D
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2 15.51497600 36.38744100
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2 15.18816000 54.50784100
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2 5.45602400 8.69682300
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2 5.36310500 12.84020800
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Sn F
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2 12.28234800 -12.57633300
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2 12.27215000 -16.59594400
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Sb nelec 28
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Sb ul
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2 1.00000000 0.00000000
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Sb S
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2 16.33086500 281.07158100
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2 8.55654200 61.71660400
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Sb P
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2 14.47033700 67.45738000
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2 13.81619400 134.93350300
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2 8.42492400 14.71634400
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2 8.09272800 29.51851200
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Sb D
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2 14.88633100 35.44781500
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2 15.14631900 53.14346600
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2 5.90826700 9.17922300
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2 5.59432200 13.24025300
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Sb F
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2 14.44497800 -15.36680100
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2 14.44929500 -20.29613800
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Te nelec 28
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Te ul
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2 1.00000000 0.00000000
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Te S
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2 16.81447300 281.04584300
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2 8.79352600 61.62065600
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Te P
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2 14.87780100 67.44946400
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2 14.26973100 134.90430400
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2 8.72443500 14.68954700
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2 8.29151500 29.41506300
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Te D
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2 15.20500800 35.43205700
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2 15.22584800 53.13568700
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2 6.07176900 9.06980200
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2 5.80476000 13.12230400
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Te F
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2 15.20616800 -15.74545000
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2 15.20170200 -20.74244800
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I nelec 28
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I ul
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2 1.00000000 0.00000000
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I S
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2 40.03337600 49.98964900
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2 17.30057600 281.00655600
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2 8.85172000 61.41673900
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I P
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2 15.72014100 67.41623900
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2 15.20822200 134.80769600
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2 8.29418600 14.56654800
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2 7.75394900 28.96842200
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I D
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2 13.81775100 35.53875600
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2 13.58780500 53.33975900
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2 6.94763000 9.71646600
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2 6.96009900 14.97750000
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I F
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2 18.52295000 -20.17661800
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2 18.25103500 -26.08807700
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2 7.55790100 -0.22043400
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2 7.59740400 -0.22164600
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Xe nelec 28
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Xe ul
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2 1.00000000 0.00000000
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Xe S
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2 40.00518400 49.99796200
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2 17.81221400 281.01330300
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2 9.30415000 61.53825500
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Xe P
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2 15.70177200 67.43914200
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2 15.25860800 134.87471100
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2 9.29218400 14.66330000
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2 8.55900300 29.35473000
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Xe D
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2 15.18560000 35.43690800
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2 14.28450000 53.19577200
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2 7.12188900 9.04623200
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2 6.99196300 13.22368100
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2 0.62394600 0.08485300
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2 0.64728400 0.04415500
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Xe F
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2 20.88155700 -23.08929500
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2 20.78344300 -30.07447500
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2 5.25338900 -0.28822700
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2 5.36118800 -0.38692400
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Cs nelec 46
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Cs ul
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2 1.00000000 0.00000000
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Cs S
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2 4.08111921 84.54772233
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2 2.42152238 16.65403497
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Cs P
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2 5.53397264 52.34963074
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2 5.50679438 104.69941318
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2 2.28096158 8.80655772
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2 2.10349050 17.61661111
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Cs D
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2 1.81314941 5.26898551
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2 1.80772168 7.90364192
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2 0.87290403 1.33643128
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2 0.85872028 2.00565133
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Cs F
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2 5.21708386 -16.49765430
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2 5.14819648 -23.30813134
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2 1.58059947 -2.23682735
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2 1.34789592 -2.22694195
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Cs G
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2 1.80773982 -2.50419872
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2 1.80506131 -3.13824452
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Ba nelec 46
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Ba ul
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2 1.00000000 0.00000000
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Ba S
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2 4.17793159 84.78545758
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2 2.52263280 17.37270904
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Ba P
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2 6.29411935 52.51222574
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2 6.47645775 105.02266865
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2 2.28432665 8.70701494
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2 2.09155520 17.16545883
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Ba D
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2 1.92529174 5.34653568
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2 1.87853412 8.02572074
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2 0.90708873 1.34629508
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2 0.91006095 2.06371045
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Ba F
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2 6.25632167 -20.00322347
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2 6.13413584 -26.11821475
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2 1.64138278 -2.34445799
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2 1.59934332 -2.98086748
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Ba G
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2 2.14238100 -3.31660276
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2 2.15998111 -4.27564702
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Hf nelec 60
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Hf ul
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2 1.00000000 0.00000000
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Hf S
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2 10.24885550 478.23740400
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4 10.72912730 0.38802390
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2 1.96485640 -1.07123160
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Hf P
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2 8.68346220 101.04681830
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4 9.37924270 0.13264580
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2 1.59668640 -0.40791377
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2 7.91692000 212.19776093
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4 8.24420880 0.45310787
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2 1.71028050 -0.56181693
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Hf D
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2 5.18955690 43.11546688
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4 5.93787150 0.02591168
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2 1.01485580 -0.28057888
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2 5.25322860 65.93473230
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4 5.71290630 0.03374112
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2 0.47371160 -0.08484924
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Hf F
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2 1.91260790 4.81180110
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2 1.88074000 6.41857354
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Hf G
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2 2.72418010 -4.63658493
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|
2 2.70895290 -5.76728839
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Ta nelec 60
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Ta ul
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2 1.00000000 0.00000000
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Ta S
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2 10.31806920 454.60064950
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4 10.54026710 2.83797470
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2 2.57472570 -0.81473570
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Ta P
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2 8.74334250 96.91078317
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4 9.27573600 4.81252367
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2 2.07712710 -0.45917270
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2 7.91622270 195.85043193
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4 8.10167530 6.33851240
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2 2.75037230 -0.64458633
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Ta D
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2 5.44731350 45.96997556
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4 5.88435790 0.80293292
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2 1.38818040 -0.30722744
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2 5.21254550 69.63897162
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4 5.64957850 0.42959538
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2 1.29439830 -0.46155978
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Ta F
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2 2.16127540 5.75777263
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2 2.12593940 7.67816674
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Ta G
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2 3.14592010 -5.68406551
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2 3.12794180 -7.06231256
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W nelec 60
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W ul
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2 1.00000000 0.00000000
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W S
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2 11.06379490 419.22759860
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2 8.21764150 41.19130670
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W P
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2 9.33818790 107.34811040
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4 9.49002000 0.02544197
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2 1.88299720 -0.11718450
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2 8.43044810 214.69956847
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4 9.48994740 0.05189533
|
|
2 1.90697160 0.29668853
|
|
W D
|
|
2 6.20543310 58.88127856
|
|
4 6.27455610 0.01953668
|
|
2 1.96387520 -0.08857656
|
|
2 6.12215660 98.68355616
|
|
4 6.22637500 0.02195628
|
|
2 1.88828660 -0.20972592
|
|
W F
|
|
2 2.30795340 6.23247244
|
|
2 2.27060870 8.31134457
|
|
W G
|
|
2 3.58349080 -6.80294404
|
|
2 3.56251490 -8.44323222
|
|
Re nelec 60
|
|
Re ul
|
|
2 1.00000000 0.00000000
|
|
Re S
|
|
2 12.16381440 421.97029970
|
|
2 7.10759460 50.13443870
|
|
Re P
|
|
2 9.68459710 88.48190993
|
|
2 9.47621410 176.78721967
|
|
2 7.66806580 10.43433833
|
|
2 5.05515620 20.45874300
|
|
Re D
|
|
2 6.50988840 43.16243064
|
|
2 6.09121580 64.76775930
|
|
2 4.16400600 5.34030112
|
|
2 4.40737860 8.24333232
|
|
Re F
|
|
2 2.56265840 7.24454254
|
|
2 2.52154870 9.65926634
|
|
Re G
|
|
2 4.03459850 -7.97494049
|
|
2 4.00962760 -9.88273633
|
|
Os nelec 60
|
|
Os ul
|
|
2 1.00000000 0.00000000
|
|
Os S
|
|
2 13.00200150 424.39037620
|
|
2 6.96276350 57.12250300
|
|
Os P
|
|
2 10.49894090 88.27900273
|
|
2 9.99252300 176.48606367
|
|
2 6.58824770 11.71501200
|
|
2 5.03716750 22.91500633
|
|
Os D
|
|
2 7.08344080 44.77770836
|
|
2 6.72117940 67.15364760
|
|
2 3.79462620 5.55038728
|
|
2 3.74812500 8.22010362
|
|
Os F
|
|
2 2.82627570 8.32833249
|
|
2 2.78119820 11.10310240
|
|
Os G
|
|
2 4.49698090 -9.18134298
|
|
2 4.46773820 -11.36160383
|
|
Ir nelec 60
|
|
Ir ul
|
|
2 1.00000000 0.00000000
|
|
Ir S
|
|
2 13.83147390 426.95814900
|
|
2 7.04791390 65.33881260
|
|
Ir P
|
|
2 11.10643310 88.07544227
|
|
2 10.45655210 176.12477027
|
|
2 6.37961400 12.68225980
|
|
2 5.06472600 24.63594933
|
|
Ir D
|
|
2 7.54875430 46.43325844
|
|
2 7.26530790 69.63807366
|
|
2 3.80096880 6.15024784
|
|
2 3.71828010 9.46356024
|
|
Ir F
|
|
2 3.09870580 9.48360990
|
|
2 3.04946130 12.64274211
|
|
Ir G
|
|
2 4.96978970 -10.41069653
|
|
2 4.93561390 -12.86319600
|
|
Pt nelec 60
|
|
Pt ul
|
|
2 1.00000000 0.00000000
|
|
Pt S
|
|
2 14.60450030 429.64608700
|
|
2 7.21828720 73.15688440
|
|
Pt P
|
|
2 11.57716180 88.02291727
|
|
2 10.88384300 175.99819600
|
|
2 6.42440290 13.68227447
|
|
2 5.22419810 27.41465080
|
|
Pt D
|
|
2 7.69960960 43.55785184
|
|
2 7.55080760 65.36910762
|
|
2 3.96116350 7.01859592
|
|
2 3.87277750 11.39173254
|
|
Pt F
|
|
2 3.37986900 10.71021956
|
|
2 3.32625540 14.27812531
|
|
Pt G
|
|
2 5.45201960 -11.65174880
|
|
2 5.41258490 -14.37552483
|
|
Au nelec 60
|
|
Au ul
|
|
2 1.00000000 0.00000000
|
|
Au S
|
|
2 13.52321800 426.64186700
|
|
2 6.26438400 36.80066800
|
|
Au P
|
|
2 11.41386700 87.00209100
|
|
2 10.32921500 174.00437000
|
|
2 5.70742400 8.87061000
|
|
2 4.82816500 17.90243800
|
|
Au D
|
|
2 7.43096300 49.88365500
|
|
2 8.32199000 74.68454900
|
|
2 4.60964200 6.48622700
|
|
2 3.51150700 9.54682100
|
|
Au F
|
|
2 3.08463900 8.79164000
|
|
2 3.02474300 11.65845600
|
|
Au G
|
|
2 3.97844200 -5.23433700
|
|
2 4.01149100 -6.73814200
|
|
Hg nelec 60
|
|
Hg ul
|
|
2 1.00000000 0.00000000
|
|
Hg S
|
|
2 12.41307100 275.77479700
|
|
2 6.89791300 49.26789800
|
|
Hg P
|
|
2 11.31032000 80.50698400
|
|
2 10.21077300 161.03482400
|
|
2 5.93980400 9.08341600
|
|
2 5.01975500 18.36777300
|
|
Hg D
|
|
2 8.40789500 51.13725600
|
|
2 8.21408600 76.70745900
|
|
2 4.01261200 6.56182100
|
|
2 3.79539800 9.81807000
|
|
Hg F
|
|
2 3.27310600 9.42900100
|
|
2 3.20832100 12.49485600
|
|
Hg G
|
|
2 4.48529600 -6.33841400
|
|
2 4.51320000 -8.09986300
|
|
Tl nelec 60
|
|
Tl ul
|
|
2 1.00000000 0.00000000
|
|
Tl S
|
|
2 12.16780500 281.28466300
|
|
2 8.29490900 62.43425100
|
|
Tl P
|
|
2 7.15149200 4.63340800
|
|
2 5.17286500 9.34175600
|
|
2 9.89107200 72.29925300
|
|
2 9.00339100 144.55803700
|
|
Tl D
|
|
2 7.13021800 35.94303900
|
|
2 6.92690600 53.90959300
|
|
2 5.41757000 10.38193900
|
|
2 5.13868100 15.58382200
|
|
Tl F
|
|
2 5.62639900 15.82548800
|
|
2 5.54895200 21.10402100
|
|
2 2.87494600 2.91512700
|
|
2 2.82145100 3.89690300
|
|
Tl G
|
|
2 6.67905700 -7.49453400
|
|
2 6.70683500 -9.54057500
|
|
2 7.20928400 -7.79799200
|
|
2 7.07096400 -9.25952400
|
|
Pb nelec 60
|
|
Pb ul
|
|
2 1.00000000 0.00000000
|
|
Pb S
|
|
2 12.29630300 281.28549900
|
|
2 8.63263400 62.52021700
|
|
Pb P
|
|
2 10.24179000 72.27689700
|
|
2 8.92417600 144.59108300
|
|
2 6.58134200 4.75869300
|
|
2 6.25540300 9.94062100
|
|
Pb D
|
|
2 7.75433600 35.84850700
|
|
2 7.72028100 53.72434200
|
|
2 4.97026400 10.11525600
|
|
2 4.56378900 14.83373100
|
|
Pb F
|
|
2 3.88751200 12.20989200
|
|
2 3.81196300 16.19029100
|
|
Pb G
|
|
2 5.69157700 -9.09666500
|
|
2 5.71556700 -11.53199600
|
|
Bi nelec 60
|
|
Bi ul
|
|
2 1.00000000 0.00000000
|
|
Bi S
|
|
2 13.04309000 283.26422700
|
|
2 8.22168200 62.47195900
|
|
Bi P
|
|
2 10.46777700 72.00149900
|
|
2 9.11890100 144.00227700
|
|
2 6.75479100 5.00794500
|
|
2 6.25259200 9.99155000
|
|
Bi D
|
|
2 8.08147400 36.39625900
|
|
2 7.89059500 54.59766400
|
|
2 4.95555600 9.98429400
|
|
2 4.70455900 14.98148500
|
|
Bi F
|
|
2 4.21454600 13.71338300
|
|
2 4.13340000 18.19430800
|
|
Bi G
|
|
2 6.20570900 -10.24744300
|
|
2 6.22778200 -12.95571000
|
|
Po nelec 60
|
|
Po ul
|
|
2 1.00000000 0.00000000
|
|
Po S
|
|
2 13.27722700 283.24470600
|
|
2 8.39951800 62.39646100
|
|
Po P
|
|
2 10.66568200 71.99171600
|
|
2 9.28375300 143.97187100
|
|
2 6.87274900 4.94961500
|
|
2 6.32615000 9.74049900
|
|
Po D
|
|
2 8.21486600 36.37838300
|
|
2 8.00869600 54.56271500
|
|
2 5.05522700 9.88949900
|
|
2 4.78255300 14.69387700
|
|
Po F
|
|
2 5.01327000 17.42829500
|
|
2 4.98464000 23.38035300
|
|
2 1.32676000 0.16339200
|
|
2 1.52875800 0.32456600
|
|
Po G
|
|
2 6.77152600 -11.56329400
|
|
2 6.77792500 -14.50978800
|
|
At nelec 60
|
|
At ul
|
|
2 1.00000000 0.00000000
|
|
At S
|
|
2 30.20083200 49.95715800
|
|
2 13.61230600 283.21037100
|
|
2 8.52934000 62.28105200
|
|
At P
|
|
2 10.85406500 71.98237100
|
|
2 9.46822900 143.90353200
|
|
2 7.03111400 4.87175900
|
|
2 6.14385800 8.98305900
|
|
At D
|
|
2 8.31351500 36.36323700
|
|
2 7.99896500 54.54897000
|
|
2 5.17996600 9.77628500
|
|
2 4.94222600 14.26475500
|
|
At F
|
|
2 5.81216300 19.87019800
|
|
2 5.75371500 26.41645200
|
|
2 2.51347200 0.99497000
|
|
2 2.53626100 1.49070100
|
|
At G
|
|
2 9.89577800 -22.22320300
|
|
2 9.73733400 -26.71547600
|
|
2 3.01333100 -0.37304400
|
|
2 3.09776300 -0.48594600
|
|
Rn nelec 60
|
|
Rn ul
|
|
2 1.00000000 0.00000000
|
|
Rn S
|
|
2 30.15124200 49.96555100
|
|
2 14.52124100 283.07000000
|
|
2 8.05203800 62.00287000
|
|
Rn P
|
|
2 11.00994200 71.96911900
|
|
2 9.61762500 143.86055900
|
|
2 7.33600800 4.71476100
|
|
2 6.40625300 9.01306500
|
|
Rn D
|
|
2 8.36922000 36.36836500
|
|
2 8.11697500 54.55176100
|
|
2 5.35365600 9.63448700
|
|
2 5.09721200 14.38790200
|
|
Rn F
|
|
2 6.34857100 21.79729000
|
|
2 6.29594900 28.94680500
|
|
2 2.88211800 1.44736500
|
|
2 2.90804800 2.17796400
|
|
Rn G
|
|
2 11.01520500 -25.22809500
|
|
2 10.90985300 -30.56612100
|
|
2 3.48276100 -0.57480000
|
|
2 3.60041800 -0.77953800
|
|
END
|