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1703 lines
48 KiB
Text
1703 lines
48 KiB
Text
# MINIX BASIS SETS USED FOR HF-3c METHOD
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#
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# H -- Kr All Electron basis
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# Rb -- Xe ECP basis
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#
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#
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# h (3s) / [1s] {3}
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H minix
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1
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1 0 0 3 1
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7.0340630000 0.70452000000E-01
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1.0647560000 0.40782600000
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0.23655900000 0.64775200000
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# he (3s) / [1s] {3}
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He minix
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1
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1 0 0 3 1
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13.626736000 0.80241000000E-01
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1.9993490000 0.40914300000
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0.38299300000 0.65727800000
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# li (6s) / [2s] {33}
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Li minix
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3
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1 0 0 3 1
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35.046150000 0.73760000000E-01
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5.2016900000 0.39747100000
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1.0562400000 0.66509200000
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2 0 0 3 1
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0.85125300000 -0.93970000000E-01
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0.83951000000E-01 0.57010000000
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0.32554000000E-01 0.49975000000
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2 1 1 1 1
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0.10 1.0
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# be (6s) / [2s] {33}
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Be minix
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3
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1 0 0 3 1
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66.953540000 0.70200000000E-01
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9.9392900000 0.39191000000
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2.0571300000 0.66997000000
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2 0 0 3 1
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2.3348560000 -0.82820000000E-01
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0.19697600000 0.55755300000
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0.67449000000E-01 0.51604300000
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2 1 1 1 1
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0.25 1.0
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# b (6s3p) / [2s1p] {33/3}
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B minix
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3
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1 0 0 3 1
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108.43704000 0.68651000000E-01
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16.120560000 0.38993300000
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3.3734300000 0.67139500000
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2 0 0 3 1
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4.4578540000 -0.82419000000E-01
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0.36931500000 0.55906400000
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0.12255500000 0.51679500000
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2 1 1 3 1
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3.2148920000 0.10590000000
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0.64613600000 0.45718000000
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0.15391600000 0.63186100000
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# c (6s3p) / [2s1p] {33/3}
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C minix
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3
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1 0 0 3 1
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153.17226000 0.70740000000E-01
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23.073030000 0.39538000000
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4.9232900000 0.66331100000
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2 0 0 3 1
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6.6166120000 -0.81380000000E-01
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0.52585600000 0.57485300000
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0.16995800000 0.50241300000
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2 1 1 3 1
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4.9129200000 0.10993100000
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0.99761600000 0.46271300000
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0.23268500000 0.62751400000
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# n (6s3p) / [2s1p] {33/3}
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N minix
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3
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1 0 0 3 1
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218.36449000 0.67870000000E-01
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32.598890000 0.39020200000
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6.9173900000 0.67008300000
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2 0 0 3 1
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8.9194260000 -0.80890000000E-01
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0.70614100000 0.56720200000
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0.22505400000 0.51109200000
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2 1 1 3 1
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6.5562720000 0.11591900000
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1.3490790000 0.46995800000
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0.31220900000 0.61844800000
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# o (6s3p) / [2s1p] {33/3}
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O minix
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3
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1 0 0 3 1
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281.86658000 0.69060000000E-01
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42.416000000 0.39315900000
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9.0956200000 0.66566900000
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2 0 0 3 1
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11.789326000 -0.80820000000E-01
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0.91289400000 0.58209000000
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0.28666100000 0.49716000000
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2 1 1 3 1
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8.2741400000 0.12427100000
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1.7154630000 0.47659400000
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0.38301300000 0.61304400000
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# f (6s3p) / [2s1p] {33/3}
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F minix
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3
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1 0 0 3 1
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368.37112000 0.67040000000E-01
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55.061060000 0.38924900000
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11.747670000 0.67078800000
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2 0 0 3 1
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15.364708000 -0.80550000000E-01
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1.1675460000 0.58772900000
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0.36314100000 0.49197900000
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2 1 1 3 1
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10.725667000 0.12627000000
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2.2258170000 0.47794800000
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0.48610500000 0.61400800000
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# ne (6s3p) / [2s1p] {33/3}
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Ne minix
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3
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1 0 0 3 1
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456.95285000 0.66910000000E-01
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68.365430000 0.38934900000
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14.619760000 0.67051800000
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2 0 0 3 1
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19.327190000 -0.80250000000E-01
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1.4418200000 0.59529800000
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0.44408000000 0.48486800000
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2 1 1 3 1
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13.352520000 0.12884000000
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2.7794700000 0.48044100000
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0.60097000000 0.61167200000
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# na (9s3p) / [3s1p] {333/3}
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Na minix
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5
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1 0 0 3 1
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542.76053000 0.68410000000E-01
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81.959470000 0.39209200000
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17.723770000 0.66608400000
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2 0 0 3 1
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23.280420000 -0.83801000000E-01
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1.8683400000 0.58279400000
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0.62325000000 0.49247400000
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3 0 0 3 1
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0.61761100000 -0.11576200000
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0.65219000000E-01 0.69586300000
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0.25351000000E-01 0.38104700000
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2 1 1 3 1
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17.836360000 0.12571000000
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3.7956900000 0.48046100000
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0.87751000000 0.60228100000
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3 1 1 1 1
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0.05 1.0000000
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# mg (9s3p) / [3s1p] {333/3}
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Mg minix
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5
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1 0 0 3 1
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650.64336700 0.68030000000E-01
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98.370780000 0.39073800000
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21.322490000 0.66726700000
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2 0 0 3 1
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27.977380000 -0.86720000000E-01
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2.3265200000 0.58569700000
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0.81808000000 0.48649700000
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3 0 0 3 1
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1.0847510000 -0.12765100000
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0.11831400000 0.65077300000
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0.43124000000E-01 0.43627200000
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2 1 1 3 1
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23.216620000 0.12146000000
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5.0022200000 0.47929100000
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1.2046500000 0.59894200000
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3 1 1 1 1
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0.20 1.0000000
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# al (9s6p1d) / [3s2p1d] {333/33/1}
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Al minix
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6
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1 0 0 3 1
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777.44334000 0.66887000000E-01
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117.23153000 0.38776800000
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25.376297000 0.67070300000
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2 0 0 3 1
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33.356253000 -0.88956000000E-01
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2.8013150000 0.60106100000
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1.0227330000 0.46878600000
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3 0 0 3 1
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1.6852460000 -0.15138900000
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0.20496900000 0.65938600000
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0.74790000000E-01 0.43869300000
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2 1 1 3 1
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30.569580000 0.11235300000
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6.6447010000 0.46746700000
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1.6543950000 0.60978200000
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3 1 1 3 1
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0.56613000000E-01 0.39647000000
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0.37992000000 0.22643300000
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0.14688100000 0.50058600000
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3 2 2 1 1
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0.30000000000 1.0000000000
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# si (9s6p1d) / [3s2p1d] {333/33/1}
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Si minix
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6
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1 0 0 3 1
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909.23487000 0.66405000000E-01
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137.12456000 0.38622200000
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29.714810000 0.67224000000
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2 0 0 3 1
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39.129423000 -0.90999000000E-01
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3.3359810000 0.61161500000
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1.2512590000 0.45686000000
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3 0 0 3 1
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2.1976490000 -0.16873300000
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0.27592700000 0.67545300000
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0.10042500000 0.42941900000
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2 1 1 3 1
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37.881761000 0.10875300000
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8.3045980000 0.46351500000
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2.1207920000 0.61133400000
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3 1 1 3 1
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0.54578900000 0.23891300000
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0.76007000000E-01 0.34545300000
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0.20822000000 0.54229500000
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3 2 2 1 1
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0.35000000000 1.0000000000
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# p (9s6p1d) / [3s2p1d] {333/33/1}
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P minix
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6
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1 0 0 3 1
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1053.2658000 0.65865000000E-01
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158.79044000 0.38457800000
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34.424407000 0.67396300000
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2 0 0 3 1
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45.450377000 -0.92655000000E-01
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3.8999260000 0.62651300000
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1.4885070000 0.44103900000
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3 0 0 3 1
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2.4694830000 -0.18054900000
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0.32087200000 0.68095200000
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0.11683200000 0.42914200000
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2 1 1 3 1
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46.100019000 0.10538800000
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10.165057000 0.45971200000
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2.6447940000 0.61371400000
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3 1 1 3 1
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0.67905900000 0.23588500000
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0.25782600000 0.55416000000
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0.92783000000E-01 0.33653000000
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3 2 2 1 1
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0.45000000000 1.0000000000
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# s (9s6p1d) / [3s2p1d] {333/33/1}
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S minix
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6
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1 0 0 3 1
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1201.4584000 0.65765000000E-01
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181.39212000 0.38394800000
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39.404795000 0.67437200000
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2 0 0 3 1
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52.139030000 -0.94232000000E-01
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4.5287990000 0.63546800000
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1.7549380000 0.43150600000
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3 0 0 3 1
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2.9205260000 0.19004200000
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0.39218700000 -0.68552700000
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0.14269900000 -0.42927200000
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2 1 1 3 1
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54.644071000 0.10367300000
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12.122902000 0.45819000000
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3.2065040000 0.61340000000
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3 1 1 3 1
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0.88761500000 0.22943600000
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0.11174300000 0.35370000000
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0.32710000000 0.55296000000
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3 2 2 1 1
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0.55000000000 1.0000000000
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# cl (9s6p1d) / [3s2p1d] {333/33/1}
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Cl minix
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6
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1 0 0 3 1
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1362.0220000 0.65544000000E-01
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205.81110000 0.38298700000
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44.772167000 0.67521000000
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2 0 0 3 1
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59.225732000 -0.95620000000E-01
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5.2139020000 0.64142600000
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2.0473460000 0.42515300000
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3 0 0 3 1
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3.4471240000 0.19640100000
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0.47378500000 -0.69236000000
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0.17132100000 -0.42619300000
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2 1 1 3 1
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64.099958000 0.10178900000
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14.287139000 0.45610700000
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3.8281350000 0.61428200000
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3 1 1 3 1
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1.1039040000 0.23590300000
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0.13323600000 0.34660000000
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0.39917800000 0.55806600000
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3 2 2 1 1
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0.65000000000 1.0000000000
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# ar (9s6p1d) / [3s2p1d] {333/33/1}
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Ar minix
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6
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1 0 0 3 1
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1536.9325000 0.65159000000E-01
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232.17765000 0.38180700000
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50.521685000 0.67644600000
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2 0 0 3 1
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66.933949000 -0.96740000000E-01
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5.9185520000 0.65274900000
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2.3393420000 0.41357300000
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3 0 0 3 1
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4.0453070000 0.20073600000
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0.56570100000 -0.69626800000
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0.20406500000 -0.42484300000
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2 1 1 3 1
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74.352915000 0.10007900000
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16.631346000 0.45422600000
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4.5039270000 0.61525900000
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3 1 1 3 1
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1.3570910000 0.23727600000
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0.48811300000 0.55836000000
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0.16212600000 0.34616500000
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3 2 2 1 1
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0.69600000000 1.0000000000
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# k (14s8p) / [5s2p] {63311/53}
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K minix
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7
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1 0 0 6 1
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31478.746764 0.39838653994E-02
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4726.8876066 0.30501759762E-01
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1075.4345353 0.15073752622
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303.39811023 0.51912939801
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98.327112831 1.0366957005
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33.636222177 0.76398963199
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2 0 0 3 1
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65.639209962 -0.28242617106
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7.3162592218 1.6914935860
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2.8902580135 1.2965331953
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3 0 0 3 1
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4.5459748965 -0.76343555273E-02
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0.70404124062 0.25635718960E-01
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0.28266888959 0.16606859208E-01
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4 0 0 1 1
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0.29058164020E-01 1.0000000000
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5 0 0 1 1
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0.12111638157E-01 1.0000000000
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2 1 1 5 1
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361.22492154 0.20906479823E-01
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84.670222166 0.15043641740
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26.469088236 0.55440061077
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9.2658077615 1.0409009991
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3.3423388293 0.67825341194
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3 1 1 3 1
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1.5100876104 0.75248191146
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0.56568375163 1.3708585031
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0.20817008495 0.66047633079
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# ca (14s8p) / [5s2p] {63311/53}
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Ca minix
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7
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1 0 0 6 1
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35138.713929 0.39482520740E-02
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5276.4111348 0.30234243552E-01
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1200.4692589 0.14952019681
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338.71810542 0.51597345713
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109.85385922 1.0339510296
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37.608880299 0.76937933526
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2 0 0 3 1
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|
73.107977555 -0.28268525011
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|
8.2407705688 1.6796092142
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3.2959812993 1.2803766016
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3 0 0 3 1
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|
5.2341800914 -0.76868604561E-02
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|
0.84187220515 0.25382375978E-01
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0.36510294029 0.16512171511E-01
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4 0 0 1 1
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0.51222402884E-01 1.0000000000
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5 0 0 1 1
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|
0.19825111408E-01 1.0000000000
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2 1 1 5 1
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|
413.11313893 0.20327135354E-01
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96.935786224 0.14730276362
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30.372154659 0.54887167322
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10.684776830 1.0440659818
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|
3.8821258350 0.68653490684
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3 1 1 3 1
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|
1.7993016295 0.75410246871
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0.69189056530 1.3409296599
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0.26364024096 0.56391989435
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# sc (14s8p5d) / [5s2p2d] {63311/53/41}
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Sc minix
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9
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1 0 0 6 1
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|
38956.081804 0.39293205858E-02
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5849.5733637 0.30093221229E-01
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|
1330.8813154 0.14890370950
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|
375.55534165 0.51464282906
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|
121.87261370 1.0337708070
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41.760243729 0.77436851627
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2 0 0 3 1
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|
81.060633953 -0.28318552316
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|
9.2059823972 1.6770806984
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|
3.7063215732 1.2594733678
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|
3 0 0 3 1
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|
5.9888909988 -0.77821367493E-02
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|
0.97363432378 0.25499692745E-01
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|
0.42041019223 0.16191560820E-01
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|
4 0 0 1 1
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|
0.59440551913E-01 1.0000000000
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5 0 0 1 1
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|
0.22897806303E-01 1.0000000000
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|
2 1 1 5 1
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|
466.31481262 0.19984300385E-01
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|
109.51217097 0.14561043072
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|
34.375921827 0.54687466223
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12.142096955 1.0479006012
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4.4336767669 0.68894890327
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3 1 1 3 1
|
|
2.0971291866 0.75619214724
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0.80977606956 1.3178212235
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0.30834046588 0.54312268173
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3 2 2 4 1
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|
19.240334928 0.27039082144E-01
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|
5.1178995899 0.13803684743
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1.6554278827 0.34869086403
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0.54016355610 0.48594185717
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4 2 2 1 1
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|
0.16211214518 0.34374449689
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|
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# ti (14s8p5d) / [5s2p2d] {63311/53/41}
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Ti minix
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|
9
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|
1 0 0 6 1
|
|
42961.512185 0.39127635355E-02
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|
6450.9759169 0.29969820489E-01
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1467.7210915 0.14836352707
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|
414.20997355 0.51347285324
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134.48715840 1.0335365483
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46.122209796 0.77854233930
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2 0 0 3 1
|
|
89.447762543 -0.28385401259
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|
10.223346060 1.6772785333
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4.1353774271 1.2411928456
|
|
3 0 0 3 1
|
|
6.7896181452 -0.78399994518E-02
|
|
1.1106730691 0.25495493019E-01
|
|
0.47565975578 0.16061172892E-01
|
|
4 0 0 1 1
|
|
0.65986956934E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.25210342250E-01 1.0000000000
|
|
2 1 1 5 1
|
|
522.03684782 0.19754179642E-01
|
|
122.68649489 0.14460677619
|
|
38.572903611 0.54669004165
|
|
13.672169319 1.0531647540
|
|
5.0118529359 0.69111213363
|
|
3 1 1 3 1
|
|
2.4131928282 0.75803437136
|
|
0.93252270050 1.3036241399
|
|
0.35429058390 0.53638653300
|
|
3 2 2 4 1
|
|
23.465125957 0.26536380115E-01
|
|
6.3332593832 0.13796453963
|
|
2.0766489946 0.35312644228
|
|
0.69027361954 0.48647124166
|
|
4 2 2 1 1
|
|
0.21088738554 0.33026314258
|
|
|
|
# v (14s8p5d) / [5s2p2d] {63311/53/41}
|
|
V minix
|
|
9
|
|
1 0 0 6 1
|
|
47160.376060 0.14498688908E-02
|
|
7081.4110871 0.11106435251E-01
|
|
1611.1621223 0.55005423585E-01
|
|
454.72940551 0.19060252591
|
|
147.71321208 0.38435022957
|
|
50.699538950 0.29095546792
|
|
2 0 0 3 1
|
|
98.262492669 -0.10942337856
|
|
11.294293099 0.64539490399
|
|
4.5853360105 0.47117880777
|
|
3 0 0 3 1
|
|
7.6359689588 -0.22454949054
|
|
1.2539836689 0.72594852764
|
|
0.53271935387 0.45560582748
|
|
4 0 0 1 1
|
|
0.72246239566E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.27358087448E-01 1.0000000000
|
|
2 1 1 5 1
|
|
580.55044988 0.97315110917E-02
|
|
136.52341127 0.71531241137E-01
|
|
42.983958820 0.27197688414
|
|
15.282798763 0.52618988893
|
|
5.6202495154 0.34452533498
|
|
3 1 1 3 1
|
|
2.7485386415 0.34040396496
|
|
1.0618550073 0.57983996120
|
|
0.40235518645 0.23911643083
|
|
3 2 2 4 1
|
|
27.358434017 0.26641927050E-01
|
|
7.4540604253 0.13995311726
|
|
2.4633917847 0.35751066639
|
|
0.82480925277 0.48488354148
|
|
4 2 2 1 1
|
|
0.25257904742 0.32332844995
|
|
|
|
# cr (14s8p5d) / [5s2p2d] {63311/53/41}
|
|
Cr minix
|
|
9
|
|
1 0 0 6 1
|
|
51528.086349 0.14405823106E-02
|
|
7737.2103487 0.11036202287E-01
|
|
1760.3748470 0.54676651806E-01
|
|
496.87706544 0.18965038103
|
|
161.46520598 0.38295412850
|
|
55.466352268 0.29090050668
|
|
2 0 0 3 1
|
|
107.54732999 -0.10932281100
|
|
12.408671897 0.64472599471
|
|
5.0423628826 0.46262712560
|
|
3 0 0 3 1
|
|
8.5461640165 -0.22711013286
|
|
1.3900441221 0.73301527591
|
|
0.56066602876 0.44225565433
|
|
4 0 0 1 1
|
|
0.71483705972E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.28250687604E-01 1.0000000000
|
|
2 1 1 5 1
|
|
640.48536096 0.96126715203E-02
|
|
150.69711194 0.70889834655E-01
|
|
47.503755296 0.27065258990
|
|
16.934120165 0.52437343414
|
|
6.2409680590 0.34107994714
|
|
3 1 1 3 1
|
|
3.0885463206 0.33973986903
|
|
1.1791047769 0.57272062927
|
|
0.43369774432 0.24582728206
|
|
3 2 2 4 1
|
|
27.559479426 0.30612488044E-01
|
|
7.4687020327 0.15593270944
|
|
2.4345903574 0.36984421276
|
|
0.78244754808 0.47071118077
|
|
4 2 2 1 1
|
|
0.21995774311 0.33941649889
|
|
|
|
# mn (14s8p5d) / [5s2p2d] {63311/53/41}
|
|
Mn minix
|
|
9
|
|
1 0 0 6 1
|
|
56137.009037 0.14321304702E-02
|
|
8429.2063943 0.10972509162E-01
|
|
1917.8277233 0.54382468712E-01
|
|
541.36230198 0.18884335129
|
|
176.00069142 0.38198025054
|
|
60.500477010 0.29156772596
|
|
2 0 0 3 1
|
|
117.17282882 -0.10933661328
|
|
13.596973368 0.64305039431
|
|
5.5483996341 0.45848970584
|
|
3 0 0 3 1
|
|
9.4662853530 -0.22538977259
|
|
1.5595006070 0.72307758657
|
|
0.65230205868 0.45300721536
|
|
4 0 0 1 1
|
|
0.84003734475E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.31256098581E-01 1.0000000000
|
|
2 1 1 5 1
|
|
706.00497535 0.95055518167E-02
|
|
166.19728820 0.70356271142E-01
|
|
52.452061906 0.27005556982
|
|
18.746932862 0.52574344602
|
|
6.9282991622 0.34254033223
|
|
3 1 1 3 1
|
|
3.4772204938 0.33994073736
|
|
1.3406906449 0.57203836254
|
|
0.50498803038 0.23847605831
|
|
3 2 2 4 1
|
|
35.423264935 0.26985304111E-01
|
|
9.7814221451 0.14383458648
|
|
3.2673488767 0.36418958377
|
|
1.1026472189 0.48152670661
|
|
4 2 2 1 1
|
|
0.33743205934 0.31458754360
|
|
|
|
# fe (14s8p5d) / [5s2p2d] {63311/53/41}
|
|
Fe minix
|
|
9
|
|
1 0 0 6 1
|
|
60923.640643 0.14302254466E-02
|
|
9147.8893982 0.10958790038E-01
|
|
2081.3505927 0.54332554248E-01
|
|
587.55977067 0.18884995009
|
|
191.09043990 0.38253069946
|
|
65.732730112 0.29308335984
|
|
2 0 0 3 1
|
|
127.25891928 -0.10964564925
|
|
14.830913010 0.64387631332
|
|
6.0653307408 0.45472347323
|
|
3 0 0 3 1
|
|
10.449943710 -0.22539639952
|
|
1.7245228003 0.72164398156
|
|
0.71772177325 0.44985492922
|
|
4 0 0 1 1
|
|
0.91449828308E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.33706691021E-01 1.0000000000
|
|
2 1 1 5 1
|
|
773.43750995 0.94325735144E-02
|
|
182.15149714 0.70029620575E-01
|
|
57.547272758 0.26993651996
|
|
20.614988935 0.52700011047
|
|
7.6348557890 0.34284148028
|
|
3 1 1 3 1
|
|
3.8719327990 0.33974402988
|
|
1.4924724132 0.56842594005
|
|
0.56061284958 0.23649365839
|
|
3 2 2 4 1
|
|
38.968133419 0.27879664382E-01
|
|
10.800067078 0.14858319982
|
|
3.6136457999 0.36905479496
|
|
1.2129967888 0.47745100883
|
|
4 2 2 1 1
|
|
0.36524393170 0.31418142304
|
|
|
|
# co (14s8p5d) / [5s2p2d] {63311/53/41}
|
|
Co minix
|
|
9
|
|
1 0 0 6 1
|
|
65902.208257 0.14284614936E-02
|
|
9895.3896027 0.10946072783E-01
|
|
2251.4305789 0.54285953890E-01
|
|
635.61097084 0.18885179079
|
|
206.78820681 0.38301634994
|
|
71.179242971 0.29443551266
|
|
2 0 0 3 1
|
|
137.77268040 -0.10990221736
|
|
16.118079243 0.64455537395
|
|
6.6030327710 0.45116787924
|
|
3 0 0 3 1
|
|
11.479915788 -0.22593846910
|
|
1.8956426324 0.72231409008
|
|
0.78466232067 0.44903812296
|
|
4 0 0 1 1
|
|
0.98425774432E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.35945741932E-01 1.0000000000
|
|
2 1 1 5 1
|
|
843.64358575 0.93866097254E-02
|
|
198.76386994 0.69880208716E-01
|
|
62.854963098 0.27037070345
|
|
22.562842280 0.52904786880
|
|
8.3713209127 0.34357029579
|
|
3 1 1 3 1
|
|
4.2858719800 0.34027999036
|
|
1.6508041817 0.56693392384
|
|
0.61834231096 0.23617979783
|
|
3 2 2 4 1
|
|
42.927867612 0.28487788365E-01
|
|
11.942533053 0.15206951283
|
|
4.0046495664 0.37310913999
|
|
1.3413193804 0.47549837676
|
|
4 2 2 1 1
|
|
0.40015009743 0.31346831424
|
|
|
|
# ni (14s8p5d) / [5s2p2d] {63311/53/41}
|
|
Ni minix
|
|
9
|
|
1 0 0 6 1
|
|
71074.803211 0.14260386729E-02
|
|
10672.020941 0.10928236994E-01
|
|
2428.1389007 0.54212626938E-01
|
|
685.53595148 0.18874768902
|
|
223.10072863 0.38324616985
|
|
76.842014042 0.29550637144
|
|
2 0 0 3 1
|
|
148.71122016 -0.11014443059
|
|
17.459154987 0.64521426988
|
|
7.1625280665 0.44797838103
|
|
3 0 0 3 1
|
|
12.556137125 -0.22645403224
|
|
2.0735740488 0.72320959286
|
|
0.85382640602 0.44868026476
|
|
4 0 0 1 1
|
|
0.10536766271 1.0000000000
|
|
5 0 0 1 1
|
|
0.38134087688E-01 1.0000000000
|
|
2 1 1 5 1
|
|
916.73608662 0.93439635610E-02
|
|
216.06139913 0.69737374902E-01
|
|
68.383914817 0.27073495012
|
|
24.593843952 0.53078301549
|
|
9.1392960204 0.34410229438
|
|
3 1 1 3 1
|
|
4.7193371746 0.34076082016
|
|
1.8161849234 0.56580169611
|
|
0.67840750720 0.23616717361
|
|
3 2 2 4 1
|
|
47.093832108 0.28982316948E-01
|
|
13.146463975 0.15494995950
|
|
4.4170548925 0.37633115111
|
|
1.4771565078 0.47365096014
|
|
4 2 2 1 1
|
|
0.43735921792 0.31247837833
|
|
|
|
# cu (14s8p5d) / [5s2p2d] {63311/53/41}
|
|
Cu minix
|
|
9
|
|
1 0 0 6 1
|
|
76381.348056 0.14336079896E-02
|
|
11468.777499 0.10986749865E-01
|
|
2609.4246495 0.54513652465E-01
|
|
736.75033098 0.18990128258
|
|
239.82419958 0.38581959211
|
|
82.656829252 0.29790607498
|
|
2 0 0 3 1
|
|
160.13544196 -0.11146778567
|
|
18.834177695 0.65349301031
|
|
7.7176595741 0.44770534421
|
|
3 0 0 3 1
|
|
13.710846717 -0.22870911122
|
|
2.2349895670 0.73464423031
|
|
0.87818360069 0.43273070874
|
|
4 0 0 1 1
|
|
0.87187458064E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.32969114665E-01 1.0000000000
|
|
2 1 1 5 1
|
|
991.24075782 0.93878498798E-02
|
|
233.69376116 0.70208282458E-01
|
|
74.020930927 0.27323522220
|
|
26.664967447 0.53580792728
|
|
9.9192087478 0.34575794906
|
|
3 1 1 3 1
|
|
5.1519553926 0.34229108083
|
|
1.9638205828 0.56456592484
|
|
0.71560097037 0.24078584318
|
|
3 2 2 4 1
|
|
47.335049590 0.32375547758E-01
|
|
13.161666077 0.16810218684
|
|
4.3693777244 0.38477707982
|
|
1.4132925109 0.46147880178
|
|
4 2 2 1 1
|
|
0.38878001452 0.32388873258
|
|
|
|
# zn (14s8p5d) / [5s2p2d] {63311/53/41}
|
|
Zn minix
|
|
9
|
|
1 0 0 6 1
|
|
82000.711629 0.14210764000E-02
|
|
12312.471777 0.10891499487E-01
|
|
2801.3944193 0.54057188059E-01
|
|
790.99424302 0.18847463904
|
|
257.56551079 0.38346549346
|
|
88.814933400 0.29723794197
|
|
2 0 0 3 1
|
|
171.86353716 -0.11051849523
|
|
20.302534785 0.64607716984
|
|
8.3464123068 0.44220117322
|
|
3 0 0 3 1
|
|
14.847536940 -0.22705309278
|
|
2.4495029507 0.72433217935
|
|
0.99845821824 0.44836495592
|
|
4 0 0 1 1
|
|
0.11891307937 1.0000000000
|
|
5 0 0 1 1
|
|
0.42297428760E-01 1.0000000000
|
|
2 1 1 5 1
|
|
1071.5185372 0.92767797235E-02
|
|
252.69712152 0.69541149434E-01
|
|
80.100829126 0.27156772564
|
|
28.903393172 0.53401355573
|
|
10.768899879 0.34501323446
|
|
3 1 1 3 1
|
|
5.6446212530 0.34129600164
|
|
2.1678291347 0.56390521973
|
|
0.80540898341 0.23676109735
|
|
3 2 2 4 1
|
|
56.088939191 0.29588869140E-01
|
|
15.751908917 0.15872571404
|
|
5.3115812367 0.37976229159
|
|
1.7737904917 0.46898959172
|
|
4 2 2 1 1
|
|
0.51975583665 0.30907149078
|
|
|
|
# ga (14s10p6d) / [5s4p3d] {63311/5311/411}
|
|
Ga minix
|
|
12
|
|
1 0 0 6 1
|
|
87842.126296 0.14271588798E-02
|
|
13189.496402 0.10938894097E-01
|
|
3000.9482141 0.54308200127E-01
|
|
847.38425966 0.18951055983
|
|
276.00980642 0.38615185918
|
|
95.216672071 0.30051082719
|
|
2 0 0 3 1
|
|
184.00703968 -0.11124461963
|
|
21.827051433 0.64831322918
|
|
9.0026963761 0.44358383594
|
|
3 0 0 3 1
|
|
16.033176938 -0.23014299555
|
|
2.6707724878 0.72946861516
|
|
1.1252834170 0.46214976951
|
|
4 0 0 1 1
|
|
0.15967608829 1.0000000000
|
|
5 0 0 1 1
|
|
0.57643044753E-01 1.0000000000
|
|
2 1 1 5 1
|
|
1167.2665844 0.90974021307E-02
|
|
275.38062789 0.68456273343E-01
|
|
87.375073070 0.26922293888
|
|
31.597254670 0.53507897882
|
|
11.824122798 0.35279062760
|
|
3 1 1 3 1
|
|
6.2881845133 0.33938244530
|
|
2.5199853240 0.56871947608
|
|
1.0169726306 0.27717694939
|
|
4 1 1 1 1
|
|
0.24748373604 1.0000000000
|
|
5 1 1 1 1
|
|
0.66685294163E-01 1.0000000000
|
|
3 2 2 4 1
|
|
65.354237674 0.27370146382E-01
|
|
18.504656747 0.15099463976
|
|
6.3179620632 0.37485328545
|
|
2.1641389426 0.47510606851
|
|
4 2 2 1 1
|
|
0.66693092754 0.29843287401
|
|
5 2 2 1 1
|
|
0.20700000000 1.0000000000
|
|
|
|
# ge (14s10p6d) / [5s4p3d] {63311/5311/411}
|
|
Ge minix
|
|
12
|
|
1 0 0 6 1
|
|
93889.836642 0.14233976060E-02
|
|
14097.497528 0.10910795654E-01
|
|
3207.5477309 0.54183705943E-01
|
|
905.76727269 0.18922820349
|
|
295.11014693 0.38612847001
|
|
101.84713141 0.30164050736
|
|
2 0 0 3 1
|
|
196.56719662 -0.11118770940
|
|
23.405292522 0.64616007369
|
|
9.6839116702 0.44188904568
|
|
3 0 0 3 1
|
|
17.269736544 -0.23027421375
|
|
2.8964622160 0.73017169398
|
|
1.2553621412 0.46197222255
|
|
4 0 0 1 1
|
|
0.20213081492 1.0000000000
|
|
5 0 0 1 1
|
|
0.73867910982E-01 1.0000000000
|
|
2 1 1 5 1
|
|
1259.2085995 0.90115464252E-02
|
|
297.15626382 0.67986841689E-01
|
|
94.353387522 0.26853856488
|
|
34.176329677 0.53659649219
|
|
12.816139615 0.35633514961
|
|
3 1 1 3 1
|
|
6.8471029784 0.33900693119
|
|
2.7717363939 0.56809365264
|
|
1.1458418175 0.27246539884
|
|
4 1 1 1 1
|
|
0.30679631536 1.0000000000
|
|
5 1 1 1 1
|
|
0.89283644115E-01 1.0000000000
|
|
3 2 2 4 1
|
|
74.782168177 0.25755860205E-01
|
|
21.310849759 0.14536816132
|
|
7.3464792363 0.37134209859
|
|
2.5656271395 0.48002998436
|
|
4 2 2 1 1
|
|
0.81981773070 0.28978790744
|
|
5 2 2 1 1
|
|
0.24600000000 1.0000000000
|
|
|
|
# as (14s10p6d) / [5s4p3d] {63311/5311/411}
|
|
As minix
|
|
12
|
|
1 0 0 6 1
|
|
100146.52554 0.14258349617E-02
|
|
15036.861711 0.10930176963E-01
|
|
3421.2902833 0.54294174610E-01
|
|
966.16965717 0.18976078153
|
|
314.87394026 0.38775195453
|
|
108.70823790 0.30402812040
|
|
2 0 0 3 1
|
|
209.54238950 -0.11162094204
|
|
25.038221139 0.64697607762
|
|
10.390964343 0.44223608673
|
|
3 0 0 3 1
|
|
18.555090093 -0.22994190569
|
|
3.1281217449 0.73319107613
|
|
1.3884885073 0.45533653943
|
|
4 0 0 1 1
|
|
0.24714362141 1.0000000000
|
|
5 0 0 1 1
|
|
0.91429428670E-01 1.0000000000
|
|
2 1 1 5 1
|
|
1355.6443507 0.89182507898E-02
|
|
319.99929270 0.67454750717E-01
|
|
101.67734092 0.26759772110
|
|
36.886323845 0.53776844520
|
|
13.861115909 0.35992570244
|
|
3 1 1 3 1
|
|
7.4260666912 0.34036849637
|
|
3.0316247187 0.57030149334
|
|
1.2783078340 0.26606170238
|
|
4 1 1 1 1
|
|
0.37568503356 1.0000000000
|
|
5 1 1 1 1
|
|
0.11394805454 1.0000000000
|
|
3 2 2 4 1
|
|
84.445514539 0.24518402724E-01
|
|
24.190416102 0.14107454677
|
|
8.4045015119 0.36875228915
|
|
2.9808970748 0.48409561362
|
|
4 2 2 1 1
|
|
0.97909243359 0.28250268781
|
|
5 2 2 1 1
|
|
0.29300000000 1.0000000000
|
|
|
|
# se (14s10p6d) / [5s4p3d] {63311/5311/411}
|
|
Se minix
|
|
12
|
|
1 0 0 6 1
|
|
106612.20027 0.14274889113E-02
|
|
16007.604701 0.10943525114E-01
|
|
3642.1699707 0.54374171596E-01
|
|
1028.5912993 0.19018092947
|
|
335.30298888 0.38913021696
|
|
115.80129154 0.30620207088
|
|
2 0 0 3 1
|
|
222.93325020 -0.11198808009
|
|
26.726257934 0.64752124207
|
|
11.124501923 0.44241976651
|
|
3 0 0 3 1
|
|
19.888520061 -0.22857227762
|
|
3.3668473803 0.73591359951
|
|
1.5249277839 0.44330199577
|
|
4 0 0 1 1
|
|
0.29630037912 1.0000000000
|
|
5 0 0 1 1
|
|
0.11009288974 1.0000000000
|
|
2 1 1 5 1
|
|
1455.9068120 0.88203597043E-02
|
|
343.75101831 0.66875851967E-01
|
|
109.29554964 0.26640578080
|
|
39.707711022 0.53834928422
|
|
14.950185232 0.36303281993
|
|
3 1 1 3 1
|
|
8.0208962094 0.34153807025
|
|
3.2934649756 0.57257906583
|
|
1.4058602438 0.25549813222
|
|
4 1 1 1 1
|
|
0.45076123226 1.0000000000
|
|
5 1 1 1 1
|
|
0.13353413325 1.0000000000
|
|
3 2 2 4 1
|
|
94.494024044 0.23490101098E-01
|
|
27.188185260 0.13747735767
|
|
9.5091567352 0.36649929124
|
|
3.4170516853 0.48750989884
|
|
4 2 2 1 1
|
|
1.1479590083 0.27657943383
|
|
5 2 2 1 1
|
|
0.33800000000 1.0000000000
|
|
|
|
# br (14s10p6d) / [5s4p3d] {63311/5311/411}
|
|
Br minix
|
|
12
|
|
1 0 0 6 1
|
|
113286.38776 0.14283037779E-02
|
|
17009.626303 0.10950417496E-01
|
|
3870.1842567 0.54421006604E-01
|
|
1093.0357227 0.19047907695
|
|
356.39721797 0.39024642737
|
|
123.12539643 0.30814432514
|
|
2 0 0 3 1
|
|
236.74084007 -0.11228065671
|
|
28.468661070 0.64775962312
|
|
11.883443722 0.44235575986
|
|
3 0 0 3 1
|
|
21.269633312 -0.22642576323
|
|
3.6129226841 0.73823712008
|
|
1.6626648969 0.42683868694
|
|
4 0 0 1 1
|
|
0.34823793232 1.0000000000
|
|
5 0 0 1 1
|
|
0.13019031394 1.0000000000
|
|
2 1 1 5 1
|
|
1560.2801881 0.87166669072E-02
|
|
368.47859205 0.66243637420E-01
|
|
117.22978849 0.26495610385
|
|
42.648909248 0.53839160587
|
|
16.087225096 0.36579387888
|
|
3 1 1 3 1
|
|
8.6352810058 0.34248787366
|
|
3.5613665502 0.57500678213
|
|
1.5292626609 0.24330394172
|
|
4 1 1 1 1
|
|
0.53064294848 1.0000000000
|
|
5 1 1 1 1
|
|
0.15702758965 1.0000000000
|
|
3 2 2 4 1
|
|
104.85518642 0.22650147581E-01
|
|
30.281143688 0.13455483230
|
|
10.651394267 0.36474454537
|
|
3.8699456233 0.49044587056
|
|
4 2 2 1 1
|
|
1.3240876762 0.27137289040
|
|
5 2 2 1 1
|
|
0.38900000000 1.0000000000
|
|
|
|
# kr (14s10p6d) / [5s4p3d] {63311/5311/411}
|
|
Kr minix
|
|
12
|
|
1 0 0 6 1
|
|
120165.64875 0.14294234496E-02
|
|
18042.500169 0.10959597020E-01
|
|
4105.1800388 0.54479647470E-01
|
|
1159.4447248 0.19081239122
|
|
378.13810346 0.39140445949
|
|
130.67610045 0.31007346689
|
|
2 0 0 3 1
|
|
250.96373353 -0.11258604011
|
|
30.265930380 0.64816322524
|
|
12.668110757 0.44240238994
|
|
3 0 0 3 1
|
|
22.697940101 -0.22391964908
|
|
3.8673017398 0.74060953026
|
|
1.8013706671 0.40803658445
|
|
4 0 0 1 1
|
|
0.40308639136 1.0000000000
|
|
5 0 0 1 1
|
|
0.15170527749 1.0000000000
|
|
2 1 1 5 1
|
|
1668.5736623 0.86215009803E-02
|
|
394.13862798 0.65665506884E-01
|
|
125.46644854 0.26366576697
|
|
45.704992729 0.53867658574
|
|
17.270133229 0.36865167502
|
|
3 1 1 3 1
|
|
9.2699487770 0.34346189015
|
|
3.8364617719 0.57784776196
|
|
1.6467163312 0.23075615197
|
|
4 1 1 1 1
|
|
0.61479686489 1.0000000000
|
|
5 1 1 1 1
|
|
0.18319467414 1.0000000000
|
|
3 2 2 4 1
|
|
115.55868603 0.21945485333E-01
|
|
33.477985864 0.13211212879
|
|
11.834450207 0.36333306964
|
|
4.3408254894 0.49300484446
|
|
4 2 2 1 1
|
|
1.5079273157 0.26676858913
|
|
5 2 2 1 1
|
|
0.44300000000 1.0000000000
|
|
|
|
# rb (7s,6p,2d) / [5s,3p,2d]
|
|
Rb minix
|
|
10
|
|
1 0 0 3 1
|
|
4.6687885071 0.29008526793
|
|
2.9442428420 -0.67740090428
|
|
0.58171262989 0.45712389487
|
|
2 0 0 1 1
|
|
0.45147933555 1.0000000000
|
|
3 0 0 1 1
|
|
0.21604923532 1.0000000000
|
|
4 0 0 1 1
|
|
0.32088816526E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.13833878175E-01 1.0000000000
|
|
2 1 1 4 1
|
|
5.5234179480 0.51234729472E-01
|
|
3.4120149646 -0.17337025646
|
|
0.76899021792 0.43339683188
|
|
0.33088071786 0.55354332721
|
|
3 1 1 1 1
|
|
0.13423268441 1.0000000000
|
|
4 1 1 1 1
|
|
0.20642679613E-01 1.0000000000
|
|
3 2 2 1 1
|
|
0.2260000 1.0000000
|
|
4 2 2 1 1
|
|
0.27432280711E-01 1.0000000000
|
|
|
|
# sr (6s,6p,5d) / [4s,3p,2d]
|
|
Sr minix
|
|
9
|
|
1 0 0 3 1
|
|
5.9276428767 0.19698765364
|
|
3.0691274814 -0.64852205985
|
|
0.70675488028 0.62064729022
|
|
2 0 0 1 1
|
|
0.33824024280 1.0000000000
|
|
3 0 0 1 1
|
|
0.61768869200E-01 1.0000000000
|
|
4 0 0 1 1
|
|
0.25767593093E-01 1.0000000000
|
|
2 1 1 4 1
|
|
2.4324720000 -0.37145059848
|
|
1.6642340000 0.37856824234
|
|
0.59455471858 0.59874487803
|
|
0.26152621998 0.35314019512
|
|
3 1 1 1 1
|
|
0.10258814042 1.0000000000
|
|
4 1 1 1 1
|
|
0.33223404030E-01 1.0000000000
|
|
3 2 2 4 1
|
|
3.6180810000 -0.75010000000E-02
|
|
0.99665600000 0.10809800000
|
|
0.39073500000 0.27854000000
|
|
0.12277000000 0.47731800000
|
|
4 2 2 1 1
|
|
0.36655000000E-01 0.44818300000
|
|
|
|
# y (7s,6p,5d) / [5s,3p,2d]
|
|
Y minix
|
|
10
|
|
1 0 0 3 1
|
|
5.1329580000 -1.3864845457
|
|
4.2401920000 1.9459581166
|
|
1.2982800000 0.44182603154
|
|
2 0 0 1 1
|
|
0.82904954347 1.0000000000
|
|
3 0 0 1 1
|
|
0.34752758911 1.0000000000
|
|
4 0 0 1 1
|
|
0.68418878574E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.27323992904E-01 1.0000000000
|
|
2 1 1 4 1
|
|
2.7279200000 -0.37249884911871
|
|
1.9790500000 0.32572065995957
|
|
0.79980886805 0.50094655502482
|
|
0.38409397354 0.44385929492812
|
|
3 1 1 1 1
|
|
0.16173582264 1.0000000000
|
|
4 1 1 1 1
|
|
0.0300000 1.0000000000
|
|
3 2 2 4 1
|
|
3.9030833060 -0.0098209792625124
|
|
1.1363234302 0.19183629664092
|
|
0.45617043877 0.40597788538820
|
|
0.17470950748 0.43861485518224
|
|
4 2 2 1 1
|
|
0.61978796638E-01 1.0000000000
|
|
|
|
# zr (7s,6p,5d) / [5s,3p,2d]
|
|
Zr minix
|
|
10
|
|
1 0 0 3 1
|
|
5.8737890000 0.54255558714
|
|
4.2872700000 -0.95241333244
|
|
1.4641370000 -0.13703926411
|
|
2 0 0 1 1
|
|
0.83727682345 0.88521584390
|
|
3 0 0 1 1
|
|
0.36849806511 1.0000000000
|
|
4 0 0 1 1
|
|
0.77806859124E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.30273088330E-01 1.0000000000
|
|
2 1 1 4 1
|
|
2.8742240000 -0.46624086918
|
|
2.1199010000 0.45883133891
|
|
0.78845821105 0.58853912475
|
|
0.36332579847 0.35822232244
|
|
3 1 1 1 1
|
|
0.14951762021 1.0000000000
|
|
4 1 1 1 1
|
|
0.30000000000E-01 1.0000000000
|
|
3 2 2 4 1
|
|
4.2898623878 -0.12212868080E-01
|
|
1.3615557498 0.19692423520
|
|
0.56937550689 0.42057831659
|
|
0.22674948677 0.42757027999
|
|
4 2 2 1 1
|
|
0.83011031631E-01 1.0000000000
|
|
|
|
# nb (7s,6p,5d) / [5s,3p,2d]
|
|
Nb minix
|
|
10
|
|
1 0 0 3 1
|
|
6.5663010000 -0.94917907866
|
|
4.5864380000 1.5736372883
|
|
3.7537700000 0.36380422981
|
|
2 0 0 1 1
|
|
0.84187717437 1.0000000000
|
|
3 0 0 1 1
|
|
0.38160666177 1.0000000000
|
|
4 0 0 1 1
|
|
0.85819911368E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.32702330370E-01 1.0000000000
|
|
2 1 1 4 1
|
|
3.0700630000 -0.51025115881
|
|
2.2379640000 0.53570598017
|
|
0.80801969671 0.63102216351
|
|
0.35783343432 0.30205908942
|
|
3 1 1 1 1
|
|
0.13820085283 1.0000000000
|
|
4 1 1 1 1
|
|
0.0360000 1.0000000000
|
|
3 2 2 4 1
|
|
4.6170975867 -0.13574476955E-01
|
|
1.5663438480 0.20374310496
|
|
0.66952425826 0.42997453105
|
|
0.27140946867 0.4179975484761
|
|
4 2 2 1 1
|
|
0.10054426592 1.0000000000
|
|
|
|
# mo (7s,6p,5d) / [5s,3p,2d]
|
|
Mo minix
|
|
10
|
|
1 0 0 3 1
|
|
7.2033800000 -0.89310617237
|
|
5.0522950000 1.6074095756
|
|
2.9135330000 0.27804186088
|
|
2 0 0 1 1
|
|
0.97858218681 1.0000000000
|
|
3 0 0 1 1
|
|
0.44369153753 1.0000000000
|
|
4 0 0 1 1
|
|
0.92150090705E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.34802246935E-01 1.0000000000
|
|
2 1 1 4 1
|
|
3.1518660000 -0.71873040872
|
|
2.4534820000 0.76442887870
|
|
0.85030192180 0.64808585640
|
|
0.36918237179 0.26792115234
|
|
3 1 1 1 1
|
|
0.13490627460 1.0000000000
|
|
4 1 1 1 1
|
|
0.38200000000E-01 1.0000000000
|
|
3 2 2 4 1
|
|
5.0044445497 -0.21587364862E-01
|
|
1.7736823324 0.20958680086
|
|
0.76950591696 0.43730880599
|
|
0.31530878939 0.41123927009
|
|
4 2 2 1 1
|
|
0.11754374390 1.0000000000
|
|
|
|
# tc (7s,6p,5d) / [5s,3p,2d]
|
|
Tc minix
|
|
10
|
|
1 0 0 3 1
|
|
7.4344020000 -1.1436289973
|
|
5.5513270000 1.8752000559
|
|
3.0230860000 0.23952854431
|
|
2 0 0 1 1
|
|
1.0647443990 1.0000000000
|
|
3 0 0 1 1
|
|
0.48127808497 1.0000000000
|
|
4 0 0 1 1
|
|
0.98299016952E-01 1.0000000000
|
|
5 0 0 1 1
|
|
0.36659977936E-01 1.0000000000
|
|
2 1 1 4 1
|
|
3.4490050000 -0.72277510434
|
|
2.6927370000 0.76458962802
|
|
0.94427370692 0.64533225171
|
|
0.41348148619 0.27195668811
|
|
3 1 1 1 1
|
|
0.15488152305 1.0000000000
|
|
4 1 1 1 1
|
|
0.40300000000E-01 1.0000000000
|
|
3 2 2 4 1
|
|
5.0906268699 -0.32176405405E-01
|
|
2.0156178510 0.21280802536
|
|
0.88113887240 0.44403309175
|
|
0.36427094833 0.40796933085
|
|
4 2 2 1 1
|
|
0.13678402297 1.0000000000
|
|
|
|
# ru (7s,6p,5d) -> [5s,3p,2d]
|
|
Ru minix
|
|
10
|
|
1 0 0 3 1
|
|
7.9365700000 -1.1772083350
|
|
5.9842450000 1.6197059592
|
|
4.8822200000 0.51065807556
|
|
2 0 0 1 1
|
|
1.1031002163 1.0000000000
|
|
3 0 0 1 1
|
|
0.49818875261 1.0000000000
|
|
4 0 0 1 1
|
|
0.10678711393 1.0000000000
|
|
5 0 0 1 1
|
|
0.39191775872E-01 1.0000000000
|
|
2 1 1 4 1
|
|
3.7546090000 -0.70777873563
|
|
2.9165710000 0.74954391484
|
|
1.0322209568 0.64660609645
|
|
0.45249553774 0.27029086816
|
|
3 1 1 1 1
|
|
0.16987042198 1.0000000000
|
|
4 1 1 1 1
|
|
0.43000000000E-01 1.0000000000
|
|
3 2 2 4 1
|
|
5.7341846619 -0.35266111560E-01
|
|
2.2483686294 0.21802502222
|
|
0.98376978359 0.44709565013
|
|
0.40379445583 0.40371732508
|
|
4 2 2 1 1
|
|
0.14978618173 1.0000000000
|
|
|
|
# rh (7s,6p,5d) / [5s,3p,2d]
|
|
Rh minix
|
|
10
|
|
1 0 0 3 1
|
|
7.9177440000 0.14014042010165D+01
|
|
6.8412070000 -0.17975072656312D+01
|
|
2.9598400000 -0.16225754496571
|
|
2 0 0 1 1
|
|
1.3166643441 0.87495110714057
|
|
3 0 0 1 1
|
|
0.56907152172 1.0000000000
|
|
4 0 0 1 1
|
|
0.10059695193 1.0000000000
|
|
5 0 0 1 1
|
|
0.37071460798E-01 1.0000000000
|
|
2 1 1 4 1
|
|
4.1360790000 -0.55183328017626
|
|
2.9462810000 0.61370533515352
|
|
1.0792431924 0.64005434538256
|
|
0.46611217769 0.25958050755066
|
|
3 1 1 1 1
|
|
0.17453169991 1.0000000000
|
|
4 1 1 1 1
|
|
0.0410000 1.0000000000
|
|
3 2 2 4 1
|
|
6.8847131641 -0.15962387984517D-01
|
|
2.3837304391 0.23047555828858
|
|
1.0184384022 0.44075804027937
|
|
0.39957494644 0.39567661995894
|
|
4 2 2 1 1
|
|
0.13951120264 1.0000000000
|
|
|
|
# pd (7s,6p,5d) / [5s,3p,2d]
|
|
Pd minix
|
|
10
|
|
1 0 0 3 1
|
|
8.4756400000 1.2392391076
|
|
7.1657170000 -1.6563109970
|
|
3.1821100000 -0.13178619060
|
|
2 0 0 1 1
|
|
1.3973644196 1.0000000000
|
|
3 0 0 1 1
|
|
0.60532955868 1.0000000000
|
|
4 0 0 1 1
|
|
0.10229514209 1.0000000000
|
|
5 0 0 1 1
|
|
0.37338972881E-01 1.0000000000
|
|
2 1 1 4 1
|
|
4.2460970000 -0.82324104973
|
|
3.3925940000 0.87084659933
|
|
1.1975891264 0.63512225791
|
|
0.52673750585 0.27225338752
|
|
3 1 1 1 1
|
|
0.20607094098 1.0000000000
|
|
4 1 1 1 1
|
|
0.37000000000E-01 1.0000000000
|
|
3 2 2 4 1
|
|
7.3613290985 -0.17199885828E-01
|
|
2.6291037258 0.23313745275
|
|
1.1292744634 0.44536385867
|
|
0.44471659896 0.39293650406
|
|
4 2 2 1 1
|
|
0.15544893836 1.0000000000
|
|
|
|
# ag (7s,6p,5d) / [5s,3p,2d]
|
|
Ag minix
|
|
10
|
|
1 0 0 3 1
|
|
9.0884420000 -1.9808918797
|
|
7.5407310000 2.7554513347
|
|
2.7940050000 0.22715408381
|
|
2 0 0 1 1
|
|
1.4918135849 1.0000000000
|
|
3 0 0 1 1
|
|
0.63579159445 1.0000000000
|
|
4 0 0 1 1
|
|
0.10368414161 1.0000000000
|
|
5 0 0 1 1
|
|
0.37460004363E-01 1.0000000000
|
|
2 1 1 4 1
|
|
4.4512400000 -0.99352103771
|
|
3.6752630000 1.0500525237
|
|
1.2610620905 0.64747532537
|
|
0.54212477498 0.25621550723
|
|
3 1 1 1 1
|
|
0.20221617026 1.0000000000
|
|
4 1 1 1 1
|
|
0.0412000 1.0000000000
|
|
3 2 2 4 1
|
|
7.7956672292 -0.17042912377E-01
|
|
2.8926510238 0.23446154803
|
|
1.2474273203 0.44765877533
|
|
0.49313817671 0.39064954560
|
|
4 2 2 1 1
|
|
0.17285032603 1.0000000000
|
|
|
|
# cd (7s,6p,5d) / [5s,3p,2d]
|
|
Cd minix
|
|
10
|
|
1 0 0 3 1
|
|
9.7270110000 -1.7930075316
|
|
7.8375230000 2.6110318971
|
|
5.0891940000 0.10748428949
|
|
2 0 0 1 1
|
|
1.4981738327 1.0000000000
|
|
3 0 0 1 1
|
|
0.67281383129 1.0000000000
|
|
4 0 0 1 1
|
|
0.13297424875 1.0000000000
|
|
5 0 0 1 1
|
|
0.46915090488E-01 1.0000000000
|
|
2 1 1 4 1
|
|
4.7427160000 -1.0411923051
|
|
3.9366550000 1.1003682332
|
|
1.3569243142 0.65366639411
|
|
0.58791569541 0.24632369113
|
|
3 1 1 1 1
|
|
0.21371239619 1.0000000000
|
|
4 1 1 1 1
|
|
0.0516000 1.0000000000
|
|
3 2 2 4 1
|
|
7.8631040859 -0.21376239365E-01
|
|
3.2935059133 0.22596399568
|
|
1.4503676025 0.45294402972
|
|
0.59373316766 0.39218971958231D+00
|
|
4 2 2 1 1
|
|
0.21760141520 1.0000000000
|
|
|
|
# in (10s,7p,6d) / [4s,4p,2d]
|
|
In minix
|
|
10
|
|
1 0 0 6 1
|
|
283.52297445 0.70132141424E-03
|
|
23.324282101 -0.90887432418E-01
|
|
16.868026844 0.28096825177
|
|
6.7866498137 -0.70697832452
|
|
1.6782596016 0.98671644913
|
|
0.78396870439 0.62568576302
|
|
2 0 0 2 1
|
|
1.8276654775 -0.34151640249
|
|
0.83753492534 -0.59696724334
|
|
3 0 0 1 1
|
|
0.16643068973 1.0000000000
|
|
4 0 0 1 1
|
|
0.61143742809E-01 1.0000000000
|
|
2 1 1 4 1
|
|
14.699191826 0.92248042349E-01
|
|
8.8709038051 -0.32437029300
|
|
1.1342905889 0.61162217018
|
|
0.52667652433 0.17609640386
|
|
3 1 1 1 1
|
|
2.3284433667 1.0000000000
|
|
4 1 1 1 1
|
|
0.16859144934 1.0000000000
|
|
5 1 1 1 1
|
|
0.50070381081E-01 1.0000000000
|
|
3 2 2 5 1
|
|
31.378655926 0.54007004722E-02
|
|
18.290046326 -0.11208558948E-01
|
|
3.2551894590 0.30384519161
|
|
1.3874842584 0.54078109979
|
|
0.54248962672 0.38232680038
|
|
4 2 2 1 1
|
|
0.18000000000 1.0000000000
|
|
|
|
# sn (10s,7p,6d) / [4s,4p,2d]
|
|
Sn minix
|
|
10
|
|
1 0 0 6 1
|
|
375.95156177 0.15224884228E-02
|
|
23.661818008 -0.16776065030
|
|
19.946281315 0.33989090393
|
|
6.8240270454 -0.84441791529
|
|
1.8771488722 0.92646952846
|
|
0.82033199226 0.53091094490
|
|
2 0 0 2 1
|
|
10.341549887 -0.90331119154E-02
|
|
1.3672524155 0.22980877714
|
|
3 0 0 1 1
|
|
0.18314843823 1.0000000000
|
|
4 0 0 1 1
|
|
0.69547226146E-01 1.0000000000
|
|
2 1 1 4 1
|
|
21.293597748 0.37103218279E-01
|
|
8.8171842499 -0.32351709661
|
|
1.2347028371 0.83846760898
|
|
0.57869142617 0.23294977050
|
|
3 1 1 1 1
|
|
2.5084050284 1.0000000000
|
|
4 1 1 1 1
|
|
0.21298577719 1.0000000000
|
|
5 1 1 1 1
|
|
0.67364584657E-01 1.0000000000
|
|
3 2 2 5 1
|
|
39.693023177 0.39185734275E-02
|
|
20.852179275 -0.68210073667E-02
|
|
3.6907832774 0.27938420495
|
|
1.5849404530 0.52607409874
|
|
0.62772693365 0.36149465348
|
|
4 2 2 1 1
|
|
0.20500000000 1.0000000000
|
|
|
|
# sb (10s,7p,6d) / [4s,4p,2d]
|
|
Sb minix
|
|
10
|
|
1 0 0 6 1
|
|
372.76139166 0.15878057239E-02
|
|
22.689478596 -0.15027605583
|
|
18.391547037 0.35915813039
|
|
7.6406271414 -0.74805091065
|
|
1.9052000235 0.92017581656
|
|
0.93007107773 0.46754079597
|
|
2 0 0 2 1
|
|
10.584496987 -0.14845336778E-01
|
|
1.4680242769 0.35289492025
|
|
3 0 0 1 1
|
|
0.21621190032 1.0000000000
|
|
4 0 0 1 1
|
|
0.83546307041E-01 1.0000000000
|
|
2 1 1 4 1
|
|
15.926550950 0.13206950012
|
|
10.052739237 -0.41511149340
|
|
1.2682183726 0.74197972626
|
|
0.57196620929 0.15580772750
|
|
3 1 1 1 1
|
|
2.6190751238 1.0000000000
|
|
4 1 1 1 1
|
|
0.25183282652 1.0000000000
|
|
5 1 1 1 1
|
|
0.83389127684E-01 1.0000000000
|
|
3 2 2 5 1
|
|
45.485063360 0.32556415807E-02
|
|
18.504059617 -0.54952972010E-02
|
|
3.9156032308 0.27988806353
|
|
1.7142196009 0.51273377761
|
|
0.69675478242 0.33288802736
|
|
4 2 2 1 1
|
|
0.23060000000 1.0000000000
|
|
|
|
# te (10s,7p,6d) / [4s,4p,2d]
|
|
Te minix
|
|
10
|
|
1 0 0 6 1
|
|
396.47954659 0.26307731203E-02
|
|
21.919773309 -0.13203517066
|
|
18.061271390 0.36203197834
|
|
8.1403463241 -0.75591120276
|
|
2.0705998798 0.79192928400
|
|
0.97715185085 0.40558342540
|
|
2 0 0 2 1
|
|
11.263563841 -0.15212984183E-01
|
|
1.6122696062 0.35202140517
|
|
3 0 0 1 1
|
|
0.25095401705 1.0000000000
|
|
4 0 0 1 1
|
|
0.97478452576E-01 1.0000000000
|
|
2 1 1 4 1
|
|
17.479502221 0.11517799182
|
|
10.433943171 -0.41205302672
|
|
1.3623024763 0.78760578076
|
|
0.59239616258 0.15283299018
|
|
3 1 1 1 1
|
|
2.7961737670 1.0000000000
|
|
4 1 1 1 1
|
|
0.29766401026 1.0000000000
|
|
5 1 1 1 1
|
|
0.96151090240E-01 1.0000000000
|
|
3 2 2 5 1
|
|
50.821835991 0.33763474774E-02
|
|
18.884095378 -0.35221408938E-02
|
|
4.2527304630 0.28254216065
|
|
1.8757557092 0.52039372916
|
|
0.77069282849 0.32213541689
|
|
4 2 2 1 1
|
|
0.25000000000 1.0000000000
|
|
|
|
# i (10s,7p,6d) / [4s,4p,2d]
|
|
I minix
|
|
10
|
|
1 0 0 6 1
|
|
445.90489176 0.20037290389E-02
|
|
23.336842412 -0.14989397324
|
|
19.583446104 0.36436474913
|
|
8.5112089186 -0.75538138199
|
|
2.1996161861 0.82816359356
|
|
1.0668970454 0.42161048110
|
|
2 0 0 2 1
|
|
11.720547572 -0.16160234511E-01
|
|
1.7625986449 0.35271525193
|
|
3 0 0 1 1
|
|
0.28697476318 1.0000000000
|
|
4 0 0 1 1
|
|
0.11227609607 1.0000000000
|
|
2 1 1 4 1
|
|
20.499027254 0.77159335656E-01
|
|
10.558754576 -0.38370372780
|
|
1.5015895485 0.83554174719
|
|
0.64597173095 0.16787259488
|
|
3 1 1 1 1
|
|
3.0288656771 1.0000000000
|
|
4 1 1 1 1
|
|
0.34506591841 1.0000000000
|
|
5 1 1 1 1
|
|
0.11134513813 1.0000000000
|
|
3 2 2 5 1
|
|
51.235354920 0.40345130346E-02
|
|
15.616239482 -0.50768108881E-02
|
|
4.5266002139 0.29151065356
|
|
2.0529808766 0.51145783605
|
|
0.87640281623 0.31232025297
|
|
4 2 2 1 1
|
|
0.30900000000 1.0000000000
|
|
|
|
# xe (11s,10p,8d,2f) / [6s,5p,3d,2f]
|
|
Xe minix
|
|
16
|
|
1 0 0 5 1
|
|
6420.2481656 0.25092173886E-03
|
|
983.54530664 0.16251948178E-02
|
|
219.43881364 0.46037106451E-02
|
|
23.012587807 -0.14698707182
|
|
18.048324490 0.57524870348
|
|
2 0 0 2 1
|
|
11.752550163 0.66038420156
|
|
6.2390917199 0.38470524721
|
|
3 0 0 1 1
|
|
2.6257211320 1.0000000000
|
|
4 0 0 1 1
|
|
1.2905042943 1.0000000000
|
|
5 0 0 1 1
|
|
0.36204185060 1.0000000000
|
|
6 0 0 1 1
|
|
0.14069888091 1.0000000000
|
|
2 1 1 3 1
|
|
193.81432545 0.95394802497E-03
|
|
21.725228086 0.57393353332E-01
|
|
9.8891605641 -0.27974266640
|
|
3 1 1 4 1
|
|
13.960683826 -0.50950157807E-01
|
|
4.0928947097 0.36669211800
|
|
2.2546815460 0.72619456861
|
|
1.1546596184 0.35555871740
|
|
4 1 1 1 1
|
|
0.52321923128 1.0000000000
|
|
5 1 1 1 1
|
|
0.21945569800 1.0000000000
|
|
6 1 1 1 1
|
|
0.86158996836E-01 1.0000000000
|
|
3 2 2 6 1
|
|
135.60300038 0.81873543290E-03
|
|
38.727062692 0.60897654151E-02
|
|
15.377328089 -0.92782985596E-02
|
|
5.2602537686 0.22890785589
|
|
2.6590627424 0.44434407051
|
|
1.2938205124 0.36029482992
|
|
4 2 2 1 1
|
|
0.58050830139 1.0000000000
|
|
5 2 2 1 1
|
|
0.18000000000 1.0000000000
|
|
4 3 3 1 1
|
|
0.49652793 1.00000000
|
|
5 3 3 1 1
|
|
2.5000000 1.0000000000
|
|
|