mirror of
https://github.com/pfloos/quack
synced 2024-11-09 07:33:55 +01:00
1132 lines
37 KiB
Plaintext
1132 lines
37 KiB
Plaintext
!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: Ahlrichs pVDZ
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! Description: VDZP Valence Double Zeta + Polarization on All Atoms
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 3
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1 13.010701 0.19682158E-01
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2 1.9622572 0.13796524
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3 0.44453796 0.47831935
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S 1
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1 0.12194962 1.0000000
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P 1
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1 0.800000 1.000000
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HELIUM
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S 3
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1 38.354936737 0.23814288905E-01
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2 5.7689081479 0.15490906777
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3 1.2399407035 0.46998096633
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S 1
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1 0.29757815953 1.0
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P 1
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1 1.000000 1.000000
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LITHIUM
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S 5
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1 266.27785516 0.64920150325E-02
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2 40.069783447 0.47747863215E-01
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3 9.0559944389 0.20268796111
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4 2.4503009051 0.48606574817
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5 0.72209571855 0.43626977955
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S 1
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1 0.052810884721 1.0
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S 1
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1 0.020960948798 1.0
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P 1
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1 0.170000 1.000000
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BERYLLIUM
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S 5
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1 515.18616125 0.55615307983E-02
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2 77.511037595 0.41190068062E-01
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3 17.552481693 0.17913378108
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4 4.8028940596 0.44736716455
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5 1.4516214316 0.42009581920
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S 1
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1 0.13281633620 1.0
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S 1
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1 0.045837372213 1.0
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P 3
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1 3.6316917145 -.029033998305
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2 0.71695694366 -.16877854032
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3 0.19541932860 -.51403419628
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P 1
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1 0.06051546589 1.0000000000
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BORON
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S 5
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1 839.31830086 -0.55929201074E-02
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2 126.26464843 -0.41565520771E-01
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3 28.620600763 -0.18299816983
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4 7.8793722710 -0.46540391866
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5 2.4088857172 -0.44173884791
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S 1
|
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1 0.25105109036 1.0
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S 1
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1 0.083648866069 1.0
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P 3
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1 6.0332223619 -0.35603672456E-01
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2 1.2499157866 -0.19895775769
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3 0.33871676350 -0.50850202618
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P 1
|
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1 0.096415632351 1.0
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D 1
|
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1 0.500000 1.000000
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CARBON
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S 5
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1 1238.4016938 0.0054568832082
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2 186.29004992 0.0406384092110
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3 42.251176346 0.18025593888
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4 11.676557932 0.46315121755
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5 3.5930506482 0.44087173314
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S 1
|
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1 0.40245147363 1.0
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S 1
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1 0.13090182668 1.0
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P 3
|
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1 9.4680970621 0.038387871728
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2 2.0103545142 0.21117025112
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3 0.54771004707 0.51328172114
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P 1
|
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1 0.15268613795 1.0
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D 1
|
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1 0.800000 1.000000
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NITROGEN
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S 5
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1 1712.8415853 -0.53934125305E-02
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2 257.64812677 -0.40221581118E-01
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3 58.458245853 -0.17931144990
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4 16.198367905 -0.46376317823
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5 5.0052600809 -0.44171422662
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S 1
|
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1 0.58731856571 1.0000000000
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S 1
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1 0.18764592253 1.0000000000
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P 3
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1 13.571470233 -0.40072398852E-01
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2 2.9257372874 -0.21807045028
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3 0.79927750754 -0.51294466049
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P 1
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1 0.21954348034 1.0000000000
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D 1
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1 1.000000 1.000000
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OXYGEN
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S 5
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1 2266.1767785 -0.53431809926E-02
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2 340.87010191 -0.39890039230E-01
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3 77.363135167 -0.17853911985
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4 21.479644940 -0.46427684959
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5 6.6589433124 -0.44309745172
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S 1
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1 0.80975975668 1.0000000000
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S 1
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1 0.25530772234 1.0000000000
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P 3
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1 17.721504317 0.43394573193E-01
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2 3.8635505440 0.23094120765
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3 1.0480920883 0.51375311064
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P 1
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1 0.27641544411 1.0000000000
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D 1
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1 1.200000 1.000000
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FLUORINE
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S 5
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1 2894.8325990 -0.53408255515E-02
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2 435.41939120 -0.39904258866E-01
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3 98.843328866 -0.17912768038
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4 27.485198001 -0.46758090825
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5 8.5405498171 -0.44653131020
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S 1
|
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1 1.0654578038 1.0000000000
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S 1
|
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1 0.33247346748 1.0000000000
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P 3
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1 22.696633924 -0.45212874436E-01
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2 4.9872339257 -0.23754317067
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3 1.3491613954 -0.51287353587
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P 1
|
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1 0.34829881977 1.0000000000
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D 1
|
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1 1.400000 1.000000
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NEON
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S 5
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1 3598.9736625 -0.53259297003E-02
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2 541.32073112 -0.39817417969E-01
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3 122.90450062 -0.17914358188
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4 34.216617022 -0.46893582977
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5 10.650584124 -0.44782537577
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S 1
|
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1 1.3545953960 1.0000000000
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S 1
|
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1 0.41919362639 1.0000000000
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P 3
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1 28.424053785 -0.46031944795E-01
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2 6.2822510953 -0.23993183041
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3 1.6978715079 -0.50871724964
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P 1
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1 0.43300700172 1.0000000000
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D 1
|
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1 1.888000 1.000000
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SODIUM
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S 5
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1 4098.2003908 -0.58535911879E-02
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2 616.49374031 -0.43647161872E-01
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3 139.96644001 -0.19431465884
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4 39.073441051 -0.48685065731
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5 11.929847205 -0.41881705137
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S 3
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1 20.659966030 0.85949689854E-01
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2 1.9838860978 -0.56359144041
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3 0.64836323942 -0.51954009048
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S 1
|
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1 0.52443967404E-01 1.0000000000
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S 1
|
|
1 0.28048160742E-01 1.0000000000
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P 5
|
|
1 75.401862017 0.154353625324E-01
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2 17.274818978 0.997382931840E-01
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3 5.1842347425 0.312095939659
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4 1.6601211973 0.492956748074
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5 0.51232528958 0.324203983180
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P 1
|
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1 0.052000 1.000000
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|
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MAGNESIUM
|
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S 5
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1 4953.8339196 -0.57778967498E-02
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2 745.18044154 -0.43124761082E-01
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3 169.21604972 -0.19268216987
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4 47.300672019 -0.48641439116
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5 14.461336973 -0.42550894077
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|
S 3
|
|
1 24.768174789 0.87956969984E-01
|
|
2 2.4940945349 -0.55165058128
|
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3 0.87807584533 -0.53443294833
|
|
S 1
|
|
1 0.87212782497E-01 1.0000000000
|
|
S 1
|
|
1 0.33599293780E-01 1.0000000000
|
|
P 5
|
|
1 98.053010494 -0.14480564601E-01
|
|
2 22.586932277 -0.95495750787E-01
|
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3 6.8391509842 -0.30787672651
|
|
4 2.2332843818 -0.49936292886
|
|
5 0.71606599387 -0.31503476213
|
|
P 1
|
|
1 .18914796195 1.0000
|
|
|
|
ALUMINUM
|
|
S 5
|
|
1 5887.5727030 0.13483347987E-02
|
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2 885.61225996 0.10071576809E-01
|
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3 201.13604899 0.45132454056E-01
|
|
4 56.284974674 0.11461268043
|
|
5 17.229551243 0.10159608943
|
|
S 3
|
|
1 29.340249922 0.69347454208E-01
|
|
2 3.0439630420 -0.42528117679
|
|
3 1.1285539518 -0.41449832210
|
|
S 1
|
|
1 0.14234175160 1.0000000000
|
|
S 1
|
|
1 0.54400192313E-01 1.0000000000
|
|
P 5
|
|
1 145.11918809 0.63963373134E-02
|
|
2 33.717894833 0.44189359965E-01
|
|
3 10.369863083 0.15581575993
|
|
4 3.5135616036 0.28635286951
|
|
5 1.1980050273 0.22921423248
|
|
P 1
|
|
1 0.26583005913 1.0000000000
|
|
P 1
|
|
1 0.71003361994E-01 1.0000000000
|
|
D 1
|
|
1 0.300000 1.000000
|
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|
|
SILICON
|
|
S 5
|
|
1 6903.7118686 0.13373962995E-02
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2 1038.4346419 0.99966546241E-02
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3 235.87581480 0.44910165101E-01
|
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4 66.069385169 0.11463638540
|
|
5 20.247945761 0.10280063858
|
|
S 3
|
|
1 34.353481730 0.70837285010E-01
|
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2 3.6370788192 -0.43028836252
|
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3 1.4002048599 -0.41382774969
|
|
S 1
|
|
1 0.20484414805 1.0000000000
|
|
S 1
|
|
1 0.77994095468E-01 1.0000000000
|
|
P 5
|
|
1 179.83907373 0.61916656462E-02
|
|
2 41.907258846 0.43399431982E-01
|
|
3 12.955294367 0.15632019351
|
|
4 4.4383267393 0.29419996982
|
|
5 1.5462247904 0.23536823814
|
|
P 1
|
|
1 0.35607612302 1.0000000000
|
|
P 1
|
|
1 0.10008513762 1.0000000000
|
|
D 1
|
|
1 0.350000 1.000000
|
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|
|
PHOSPHORUS
|
|
S 5
|
|
1 8002.4795106 0.57503489302E-02
|
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2 1203.6813590 0.43007628959E-01
|
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3 273.44227031 0.19363986252
|
|
4 76.655541517 0.49651693399
|
|
5 23.516927435 0.44983262479
|
|
S 3
|
|
1 39.791683439 0.95188129789E-01
|
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2 4.2770343323 -0.57649840368
|
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3 1.6940256888 -0.54239583865
|
|
S 1
|
|
1 0.27567674644 1.0000000000
|
|
S 1
|
|
1 0.10495590099 1.0000000000
|
|
P 5
|
|
1 219.50755823 0.92100565257E-02
|
|
2 51.274155030 0.65409765745E-01
|
|
3 15.921595892 0.24033730279
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4 5.5069913481 0.46318321788
|
|
5 1.9537719426 0.37392563382
|
|
P 1
|
|
1 0.47803397932 1.0000000000
|
|
P 1
|
|
1 0.13657952621 1.0000000000
|
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D 1
|
|
1 0.450000 1.000000
|
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|
|
SULFUR
|
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S 5
|
|
1 9184.9303010 -0.22294387756E-02
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2 1381.5105503 -0.16683029937E-01
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3 313.87147580 -0.75262436116E-01
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4 88.053870623 -0.19376827038
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5 27.039914905 -0.17718020803
|
|
S 3
|
|
1 45.648731303 -0.10736062573
|
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2 4.9664522326 0.65066293018
|
|
3 2.0116242047 0.59712155354
|
|
S 1
|
|
1 0.35661077013 1.0000000000
|
|
S 1
|
|
1 0.13507221477 1.0000000000
|
|
P 5
|
|
1 261.98233439 -0.92729929822E-02
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|
2 61.306894736 -0.66547669241E-01
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|
3 19.103729887 -0.24828595903
|
|
4 6.6567720378 -0.48703847402
|
|
5 2.3959635161 -0.39337850312
|
|
P 1
|
|
1 0.61776161679 1.0000000000
|
|
P 1
|
|
1 0.16993376871 1.0000000000
|
|
D 1
|
|
1 0.550000 1.000000
|
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|
|
CHLORINE
|
|
S 5
|
|
1 10449.827566 0.19708362484E-02
|
|
2 1571.7365221 0.14754727977E-01
|
|
3 357.12065523 0.66679112875E-01
|
|
4 100.25185935 0.17228924084
|
|
5 30.812727554 0.15883786100
|
|
S 3
|
|
1 51.923789434 -0.10009298909
|
|
2 5.7045760975 0.60841752753
|
|
3 2.3508376809 0.54352153355
|
|
S 1
|
|
1 0.44605124672 1.0000000000
|
|
S 1
|
|
1 0.16848856190 1.0000000000
|
|
P 5
|
|
1 307.66790569 -0.87801484118E-02
|
|
2 72.102015515 -0.63563355471E-01
|
|
3 22.532680262 -0.24016428276
|
|
4 7.8991765444 -0.47798866557
|
|
5 2.8767268321 -0.38515850005
|
|
P 1
|
|
1 0.77459363955 1.0000000000
|
|
P 1
|
|
1 0.21037699698 1.0000000000
|
|
D 1
|
|
1 0.650000 1.000000
|
|
|
|
ARGON
|
|
S 5
|
|
1 11797.119765 0.0020214479973
|
|
2 1774.3522753 0.0151398526880
|
|
3 403.18875733 0.0685254008730
|
|
4 113.24933999 0.17762929207
|
|
5 34.835298193 0.16496495001
|
|
S 3
|
|
1 58.614775042 -0.10343394000
|
|
2 6.4922045078 0.63133365899
|
|
3 2.7117014403 0.54887572301
|
|
S 1
|
|
1 0.54412974538 1.0000000000
|
|
S 1
|
|
1 0.20517411136 1.0000000000
|
|
P 5
|
|
1 356.28707256 -0.87321783271E-02
|
|
2 83.593132866 -0.63680317444E-01
|
|
3 26.186704029 -0.24311906886
|
|
4 9.2257275925 -0.48956069653
|
|
5 3.3922754954 -0.39229190040
|
|
P 1
|
|
1 0.94740534010 1.0000000000
|
|
P 1
|
|
1 0.25659135062 1.0000000000
|
|
D 1
|
|
1 0.969000 1.000000
|
|
|
|
POTASSIUM
|
|
S 6
|
|
1 31478.746764 0.39838653994E-02
|
|
2 4726.8876066 0.30501759762E-01
|
|
3 1075.4345353 0.15073752622
|
|
4 303.39811023 0.51912939801
|
|
5 98.327112831 1.0366957005
|
|
6 33.636222177 0.76398963199
|
|
S 3
|
|
1 65.639209962 -0.28242617106
|
|
2 7.3162592218 1.6914935860
|
|
3 2.8902580135 1.2965331953
|
|
S 3
|
|
1 4.5459748965 -0.76343555273E-02
|
|
2 0.70404124062 0.25635718960E-01
|
|
3 0.28266888959 0.16606859208E-01
|
|
S 1
|
|
1 0.29058164020E-01 1.0000000000
|
|
S 1
|
|
1 0.12111638157E-01 1.0000000000
|
|
P 5
|
|
1 361.22492154 0.20906479823E-01
|
|
2 84.670222166 0.15043641740
|
|
3 26.469088236 0.55440061077
|
|
4 9.2658077615 1.0409009991
|
|
5 3.3423388293 0.67825341194
|
|
P 3
|
|
1 1.5100876104 0.75248191146
|
|
2 0.56568375163 1.3708585031
|
|
3 0.20817008495 0.66047633079
|
|
P 1
|
|
1 0.041737 1.000000
|
|
|
|
CALCIUM
|
|
S 6
|
|
1 35138.713929 0.39482520740E-02
|
|
2 5276.4111348 0.30234243552E-01
|
|
3 1200.4692589 0.14952019681
|
|
4 338.71810542 0.51597345713
|
|
5 109.85385922 1.0339510296
|
|
6 37.608880299 0.76937933526
|
|
S 3
|
|
1 73.107977555 -0.28268525011
|
|
2 8.2407705688 1.6796092142
|
|
3 3.2959812993 1.2803766016
|
|
S 3
|
|
1 5.2341800914 -0.76868604561E-02
|
|
2 0.84187220515 0.25382375978E-01
|
|
3 0.36510294029 0.16512171511E-01
|
|
S 1
|
|
1 0.51222402884E-01 1.0000000000
|
|
S 1
|
|
1 0.19825111408E-01 1.0000000000
|
|
P 5
|
|
1 413.11313893 0.20327135354E-01
|
|
2 96.935786224 0.14730276362
|
|
3 30.372154659 0.54887167322
|
|
4 10.684776830 1.0440659818
|
|
5 3.8821258350 0.68653490684
|
|
P 3
|
|
1 1.7993016295 0.75410246871
|
|
2 0.69189056530 1.3409296599
|
|
3 0.26364024096 0.56391989435
|
|
P 1
|
|
1 0.074979 1.000000
|
|
|
|
SCANDIUM
|
|
S 6
|
|
1 38956.081804 0.39293205858E-02
|
|
2 5849.5733637 0.30093221229E-01
|
|
3 1330.8813154 0.14890370950
|
|
4 375.55534165 0.51464282906
|
|
5 121.87261370 1.0337708070
|
|
6 41.760243729 0.77436851627
|
|
S 3
|
|
1 81.060633953 -0.28318552316
|
|
2 9.2059823972 1.6770806984
|
|
3 3.7063215732 1.2594733678
|
|
S 3
|
|
1 5.9888909988 -0.77821367493E-02
|
|
2 0.97363432378 0.25499692745E-01
|
|
3 0.42041019223 0.16191560820E-01
|
|
S 1
|
|
1 0.059440551913 1.0
|
|
S 1
|
|
1 0.022897806303 1.0
|
|
P 5
|
|
1 466.31481262 0.019984300385
|
|
2 109.51217097 0.14561043072
|
|
3 34.375921827 0.54687466223
|
|
4 12.142096955 1.0479006012
|
|
5 4.4336767669 0.68894890327
|
|
P 3
|
|
1 2.0971291866 0.75619214724
|
|
2 0.80977606956 1.3178212235
|
|
3 0.30834046588 0.54312268173
|
|
P 1
|
|
1 0.089748 1.000000
|
|
D 4
|
|
1 19.240334928 0.27039082144E-01
|
|
2 5.1178995899 0.13803684743
|
|
3 1.6554278827 0.34869086403
|
|
4 0.54016355610 0.48594185717
|
|
D 1
|
|
1 0.16211214518 1.0
|
|
|
|
TITANIUM
|
|
S 6
|
|
1 42961.512185 0.39127635355E-02
|
|
2 6450.9759169 0.29969820489E-01
|
|
3 1467.7210915 0.14836352707
|
|
4 414.20997355 0.51347285324
|
|
5 134.48715840 1.0335365483
|
|
6 46.122209796 0.77854233930
|
|
S 3
|
|
1 89.447762543 -0.28385401259
|
|
2 10.223346060 1.6772785333
|
|
3 4.1353774271 1.2411928456
|
|
S 3
|
|
1 6.7896181452 -0.78399994518E-02
|
|
2 1.1106730691 0.25495493019E-01
|
|
3 0.47565975578 0.16061172892E-01
|
|
S 1
|
|
1 0.65986956934E-01 1.0000000000
|
|
S 1
|
|
1 0.25210342250E-01 1.0000000000
|
|
P 5
|
|
1 522.03684782 0.19754179642E-01
|
|
2 122.68649489 0.14460677619
|
|
3 38.572903611 0.54669004165
|
|
4 13.672169319 1.0531647540
|
|
5 5.0118529359 0.69111213363
|
|
P 3
|
|
1 2.4131928282 0.75803437136
|
|
2 0.93252270050 1.3036241399
|
|
3 0.35429058390 0.53638653300
|
|
P 1
|
|
1 0.101561 1.000000
|
|
D 4
|
|
1 23.465125957 0.26536380115E-01
|
|
2 6.3332593832 0.13796453963
|
|
3 2.0766489946 0.35312644228
|
|
4 0.69027361954 0.48647124166
|
|
D 1
|
|
1 0.21088738554 0.33026314258
|
|
|
|
VANADIUM
|
|
S 6
|
|
1 47160.376060 0.14498688908E-02
|
|
2 7081.4110871 0.11106435251E-01
|
|
3 1611.1621223 0.55005423585E-01
|
|
4 454.72940551 0.19060252591
|
|
5 147.71321208 0.38435022957
|
|
6 50.699538950 0.29095546792
|
|
S 3
|
|
1 98.262492669 -0.10942337856
|
|
2 11.294293099 0.64539490399
|
|
3 4.5853360105 0.47117880777
|
|
S 3
|
|
1 7.6359689588 -0.22454949054
|
|
2 1.2539836689 0.72594852764
|
|
3 0.53271935387 0.45560582748
|
|
S 1
|
|
1 0.72246239566E-01 1.0000000000
|
|
S 1
|
|
1 0.27358087448E-01 1.0000000000
|
|
P 5
|
|
1 580.55044988 0.97315110917E-02
|
|
2 136.52341127 0.71531241137E-01
|
|
3 42.983958820 0.27197688414
|
|
4 15.282798763 0.52618988893
|
|
5 5.6202495154 0.34452533498
|
|
P 3
|
|
1 2.7485386415 0.34040396496
|
|
2 1.0618550073 0.57983996120
|
|
3 0.40235518645 0.23911643083
|
|
P 1
|
|
1 0.111248 1.000000
|
|
D 4
|
|
1 27.358434017 0.26641927050E-01
|
|
2 7.4540604253 0.13995311726
|
|
3 2.4633917847 0.35751066639
|
|
4 0.82480925277 0.48488354148
|
|
D 1
|
|
1 0.25257904742 0.32332844995
|
|
|
|
CHROMIUM
|
|
S 6
|
|
1 51528.086349 0.14405823106E-02
|
|
2 7737.2103487 0.11036202287E-01
|
|
3 1760.3748470 0.54676651806E-01
|
|
4 496.87706544 0.18965038103
|
|
5 161.46520598 0.38295412850
|
|
6 55.466352268 0.29090050668
|
|
S 3
|
|
1 107.54732999 -0.10932281100
|
|
2 12.408671897 0.64472599471
|
|
3 5.0423628826 0.46262712560
|
|
S 3
|
|
1 8.5461640165 -0.22711013286
|
|
2 1.3900441221 0.73301527591
|
|
3 0.56066602876 0.44225565433
|
|
S 1
|
|
1 0.71483705972E-01 1.0000000000
|
|
S 1
|
|
1 0.28250687604E-01 1.0000000000
|
|
P 5
|
|
1 640.48536096 0.96126715203E-02
|
|
2 150.69711194 0.70889834655E-01
|
|
3 47.503755296 0.27065258990
|
|
4 16.934120165 0.52437343414
|
|
5 6.2409680590 0.34107994714
|
|
P 3
|
|
1 3.0885463206 0.33973986903
|
|
2 1.1791047769 0.57272062927
|
|
3 0.43369774432 0.24582728206
|
|
P 1
|
|
1 0.120675 1.000000
|
|
D 4
|
|
1 27.559479426 0.30612488044E-01
|
|
2 7.4687020327 0.15593270944
|
|
3 2.4345903574 0.36984421276
|
|
4 0.78244754808 0.47071118077
|
|
D 1
|
|
1 0.21995774311 0.33941649889
|
|
|
|
MANGANESE
|
|
S 6
|
|
1 56137.009037 0.14321304702E-02
|
|
2 8429.2063943 0.10972509162E-01
|
|
3 1917.8277233 0.54382468712E-01
|
|
4 541.36230198 0.18884335129
|
|
5 176.00069142 0.38198025054
|
|
6 60.500477010 0.29156772596
|
|
S 3
|
|
1 117.17282882 -0.10933661328
|
|
2 13.596973368 0.64305039431
|
|
3 5.5483996341 0.45848970584
|
|
S 3
|
|
1 9.4662853530 -0.22538977259
|
|
2 1.5595006070 0.72307758657
|
|
3 0.65230205868 0.45300721536
|
|
S 1
|
|
1 0.84003734475E-01 1.0000000000
|
|
S 1
|
|
1 0.31256098581E-01 1.0000000000
|
|
P 5
|
|
1 706.00497535 0.95055518167E-02
|
|
2 166.19728820 0.70356271142E-01
|
|
3 52.452061906 0.27005556982
|
|
4 18.746932862 0.52574344602
|
|
5 6.9282991622 0.34254033223
|
|
P 3
|
|
1 3.4772204938 0.33994073736
|
|
2 1.3406906449 0.57203836254
|
|
3 0.50498803038 0.23847605831
|
|
P 1
|
|
1 0.127650 1.000000
|
|
D 4
|
|
1 35.423264935 0.26985304111E-01
|
|
2 9.7814221451 0.14383458648
|
|
3 3.2673488767 0.36418958377
|
|
4 1.1026472189 0.48152670661
|
|
D 1
|
|
1 0.33743205934 0.31458754360
|
|
|
|
IRON
|
|
S 6
|
|
1 60923.640643 0.14302254466E-02
|
|
2 9147.8893982 0.10958790038E-01
|
|
3 2081.3505927 0.54332554248E-01
|
|
4 587.55977067 0.18884995009
|
|
5 191.09043990 0.38253069946
|
|
6 65.732730112 0.29308335984
|
|
S 3
|
|
1 127.25891928 -0.10964564925
|
|
2 14.830913010 0.64387631332
|
|
3 6.0653307408 0.45472347323
|
|
S 3
|
|
1 10.449943710 -0.22539639952
|
|
2 1.7245228003 0.72164398156
|
|
3 0.71772177325 0.44985492922
|
|
S 1
|
|
1 0.91449828308E-01 1.0000000000
|
|
S 1
|
|
1 0.33706691021E-01 1.0000000000
|
|
P 5
|
|
1 773.43750995 0.94325735144E-02
|
|
2 182.15149714 0.70029620575E-01
|
|
3 57.547272758 0.26993651996
|
|
4 20.614988935 0.52700011047
|
|
5 7.6348557890 0.34284148028
|
|
P 3
|
|
1 3.8719327990 0.33974402988
|
|
2 1.4924724132 0.56842594005
|
|
3 0.56061284958 0.23649365839
|
|
P 1
|
|
1 0.134915 1.000000
|
|
D 4
|
|
1 38.968133419 0.27879664382E-01
|
|
2 10.800067078 0.14858319982
|
|
3 3.6136457999 0.36905479496
|
|
4 1.2129967888 0.47745100883
|
|
D 1
|
|
1 0.36524393170 0.31418142304
|
|
|
|
COBALT
|
|
S 6
|
|
1 65902.208257 0.14284614936E-02
|
|
2 9895.3896027 0.10946072783E-01
|
|
3 2251.4305789 0.54285953890E-01
|
|
4 635.61097084 0.18885179079
|
|
5 206.78820681 0.38301634994
|
|
6 71.179242971 0.29443551266
|
|
S 3
|
|
1 137.77268040 -0.10990221736
|
|
2 16.118079243 0.64455537395
|
|
3 6.6030327710 0.45116787924
|
|
S 3
|
|
1 11.479915788 -0.22593846910
|
|
2 1.8956426324 0.72231409008
|
|
3 0.78466232067 0.44903812296
|
|
S 1
|
|
1 0.98425774432E-01 1.0000000000
|
|
S 1
|
|
1 0.35945741932E-01 1.0000000000
|
|
P 5
|
|
1 843.64358575 0.93866097254E-02
|
|
2 198.76386994 0.69880208716E-01
|
|
3 62.854963098 0.27037070345
|
|
4 22.562842280 0.52904786880
|
|
5 8.3713209127 0.34357029579
|
|
P 3
|
|
1 4.2858719800 0.34027999036
|
|
2 1.6508041817 0.56693392384
|
|
3 0.61834231096 0.23617979783
|
|
P 1
|
|
1 0.141308 1.000000
|
|
D 4
|
|
1 42.927867612 0.28487788365E-01
|
|
2 11.942533053 0.15206951283
|
|
3 4.0046495664 0.37310913999
|
|
4 1.3413193804 0.47549837676
|
|
D 1
|
|
1 0.40015009743 0.31346831424
|
|
|
|
NICKEL
|
|
S 6
|
|
1 71074.803211 0.14260386729E-02
|
|
2 10672.020941 0.10928236994E-01
|
|
3 2428.1389007 0.54212626938E-01
|
|
4 685.53595148 0.18874768902
|
|
5 223.10072863 0.38324616985
|
|
6 76.842014042 0.29550637144
|
|
S 3
|
|
1 148.71122016 -0.11014443059
|
|
2 17.459154987 0.64521426988
|
|
3 7.1625280665 0.44797838103
|
|
S 3
|
|
1 12.556137125 -0.22645403224
|
|
2 2.0735740488 0.72320959286
|
|
3 0.85382640602 0.44868026476
|
|
S 1
|
|
1 0.10536766271 1.0000000000
|
|
S 1
|
|
1 0.38134087688E-01 1.0000000000
|
|
P 5
|
|
1 916.73608662 0.93439635610E-02
|
|
2 216.06139913 0.69737374902E-01
|
|
3 68.383914817 0.27073495012
|
|
4 24.593843952 0.53078301549
|
|
5 9.1392960204 0.34410229438
|
|
P 3
|
|
1 4.7193371746 0.34076082016
|
|
2 1.8161849234 0.56580169611
|
|
3 0.67840750720 0.23616717361
|
|
P 1
|
|
1 0.146588 1.000000
|
|
D 4
|
|
1 47.093832108 0.28982316948E-01
|
|
2 13.146463975 0.15494995950
|
|
3 4.4170548925 0.37633115111
|
|
4 1.4771565078 0.47365096014
|
|
D 1
|
|
1 0.43735921792 0.31247837833
|
|
|
|
COPPER
|
|
S 6
|
|
1 76381.348056 0.14336079896E-02
|
|
2 11468.777499 0.10986749865E-01
|
|
3 2609.4246495 0.54513652465E-01
|
|
4 736.75033098 0.18990128258
|
|
5 239.82419958 0.38581959211
|
|
6 82.656829252 0.29790607498
|
|
S 3
|
|
1 160.13544196 -0.11146778567
|
|
2 18.834177695 0.65349301031
|
|
3 7.7176595741 0.44770534421
|
|
S 3
|
|
1 13.710846717 -0.22870911122
|
|
2 2.2349895670 0.73464423031
|
|
3 0.87818360069 0.43273070874
|
|
S 1
|
|
1 0.87187458064E-01 1.0000000000
|
|
S 1
|
|
1 0.32969114665E-01 1.0000000000
|
|
P 5
|
|
1 991.24075782 0.93878498798E-02
|
|
2 233.69376116 0.70208282458E-01
|
|
3 74.020930927 0.27323522220
|
|
4 26.664967447 0.53580792728
|
|
5 9.9192087478 0.34575794906
|
|
P 3
|
|
1 5.1519553926 0.34229108083
|
|
2 1.9638205828 0.56456592484
|
|
3 0.71560097037 0.24078584318
|
|
P 1
|
|
1 0.155065 1.000000
|
|
D 4
|
|
1 47.335049590 0.32375547758E-01
|
|
2 13.161666077 0.16810218684
|
|
3 4.3693777244 0.38477707982
|
|
4 1.4132925109 0.46147880178
|
|
D 1
|
|
1 0.38878001452 0.32388873258
|
|
|
|
ZINC
|
|
S 6
|
|
1 82000.711629 0.14210764000E-02
|
|
2 12312.471777 0.10891499487E-01
|
|
3 2801.3944193 0.54057188059E-01
|
|
4 790.99424302 0.18847463904
|
|
5 257.56551079 0.38346549346
|
|
6 88.814933400 0.29723794197
|
|
S 3
|
|
1 171.86353716 -0.11051849523
|
|
2 20.302534785 0.64607716984
|
|
3 8.3464123068 0.44220117322
|
|
S 3
|
|
1 14.847536940 -0.22705309278
|
|
2 2.4495029507 0.72433217935
|
|
3 0.99845821824 0.44836495592
|
|
S 1
|
|
1 0.11891307937 1.0000000000
|
|
S 1
|
|
1 0.42297428760E-01 1.0000000000
|
|
P 5
|
|
1 1071.5185372 0.92767797235E-02
|
|
2 252.69712152 0.69541149434E-01
|
|
3 80.100829126 0.27156772564
|
|
4 28.903393172 0.53401355573
|
|
5 10.768899879 0.34501323446
|
|
P 3
|
|
1 5.6446212530 0.34129600164
|
|
2 2.1678291347 0.56390521973
|
|
3 0.80540898341 0.23676109735
|
|
P 1
|
|
1 0.162455 1.000000
|
|
D 4
|
|
1 56.088939191 0.29588869140E-01
|
|
2 15.751908917 0.158725714045
|
|
3 5.3115812367 0.379762291591
|
|
4 1.7737904917 0.468989591719
|
|
D 1
|
|
1 0.51975583665 0.309071490776
|
|
|
|
GALLIUM
|
|
S 6
|
|
1 87842.126296 0.14271588798E-02
|
|
2 13189.496402 0.10938894097E-01
|
|
3 3000.9482141 0.54308200127E-01
|
|
4 847.38425966 0.18951055983
|
|
5 276.00980642 0.38615185918
|
|
6 95.216672071 0.30051082719
|
|
S 3
|
|
1 184.00703968 -0.11124461963
|
|
2 21.827051433 0.64831322918
|
|
3 9.0026963761 0.44358383594
|
|
S 3
|
|
1 16.033176938 -0.23014299555
|
|
2 2.6707724878 0.72946861516
|
|
3 1.1252834170 0.46214976951
|
|
S 1
|
|
1 0.15967608829 1.0
|
|
S 1
|
|
1 0.057643044753 1.0
|
|
P 5
|
|
1 1167.2665844 0.90974021307E-02
|
|
2 275.38062789 0.68456273343E-01
|
|
3 87.375073070 0.26922293888
|
|
4 31.597254670 0.53507897882
|
|
5 11.824122798 0.35279062760
|
|
P 3
|
|
1 6.2881845133 0.33938244530
|
|
2 2.5199853240 0.56871947608
|
|
3 1.0169726306 0.27717694939
|
|
P 1
|
|
1 0.24748373604 1.0000000000
|
|
P 1
|
|
1 0.66685294163E-01 1.0000000000
|
|
D 4
|
|
1 65.354237674 0.27370146382E-01
|
|
2 18.504656747 0.15099463976
|
|
3 6.3179620632 0.37485328545
|
|
4 2.1641389426 0.47510606851
|
|
D 1
|
|
1 0.66693092754 0.29843287401
|
|
D 1
|
|
1 0.2070 1.000000
|
|
|
|
GERMANIUM
|
|
S 6
|
|
1 93889.836642 0.14233976060E-02
|
|
2 14097.497528 0.10910795654E-01
|
|
3 3207.5477309 0.54183705943E-01
|
|
4 905.76727269 0.18922820349
|
|
5 295.11014693 0.38612847001
|
|
6 101.84713141 0.30164050736
|
|
S 3
|
|
1 196.56719662 -0.11118770940
|
|
2 23.405292522 0.64616007369
|
|
3 9.6839116702 0.44188904568
|
|
S 3
|
|
1 17.269736544 -0.23027421375
|
|
2 2.8964622160 0.73017169398
|
|
3 1.2553621412 0.46197222255
|
|
S 1
|
|
1 0.20213081492 1.0000000000
|
|
S 1
|
|
1 0.73867910982E-01 1.0000000000
|
|
P 5
|
|
1 1259.2085995 0.90115464252E-02
|
|
2 297.15626382 0.67986841689E-01
|
|
3 94.353387522 0.26853856488
|
|
4 34.176329677 0.53659649219
|
|
5 12.816139615 0.35633514961
|
|
P 3
|
|
1 6.8471029784 0.33900693119
|
|
2 2.7717363939 0.56809365264
|
|
3 1.1458418175 0.27246539884
|
|
P 1
|
|
1 0.30679631536 1.0000000000
|
|
P 1
|
|
1 0.89283644115E-01 1.0000000000
|
|
D 4
|
|
1 74.782168177 0.25755860205E-01
|
|
2 21.310849759 0.14536816132
|
|
3 7.3464792363 0.37134209859
|
|
4 2.5656271395 0.48002998436
|
|
D 1
|
|
1 0.81981773070 0.28978790744
|
|
D 1
|
|
1 0.2460 1.000000
|
|
|
|
ARSENIC
|
|
S 6
|
|
1 100146.52554 0.14258349617E-02
|
|
2 15036.861711 0.10930176963E-01
|
|
3 3421.2902833 0.54294174610E-01
|
|
4 966.16965717 0.18976078153
|
|
5 314.87394026 0.38775195453
|
|
6 108.70823790 0.30402812040
|
|
S 3
|
|
1 209.54238950 -0.11162094204
|
|
2 25.038221139 0.64697607762
|
|
3 10.390964343 0.44223608673
|
|
S 3
|
|
1 18.555090093 -0.22994190569
|
|
2 3.1281217449 0.73319107613
|
|
3 1.3884885073 0.45533653943
|
|
S 1
|
|
1 0.24714362141 1.0000000000
|
|
S 1
|
|
1 0.91429428670E-01 1.0000000000
|
|
P 5
|
|
1 1355.6443507 0.89182507898E-02
|
|
2 319.99929270 0.67454750717E-01
|
|
3 101.67734092 0.26759772110
|
|
4 36.886323845 0.53776844520
|
|
5 13.861115909 0.35992570244
|
|
P 3
|
|
1 7.4260666912 0.34036849637
|
|
2 3.0316247187 0.57030149334
|
|
3 1.2783078340 0.26606170238
|
|
P 1
|
|
1 0.37568503356 1.0000000000
|
|
P 1
|
|
1 0.11394805454 1.0000000000
|
|
D 4
|
|
1 84.445514539 0.24518402724E-01
|
|
2 24.190416102 0.14107454677
|
|
3 8.4045015119 0.36875228915
|
|
4 2.9808970748 0.48409561362
|
|
D 1
|
|
1 0.97909243359 0.28250268781
|
|
D 1
|
|
1 0.2930 1.000000
|
|
|
|
SELENIUM
|
|
S 6
|
|
1 106612.20027 0.14274889113E-02
|
|
2 16007.604701 0.10943525114E-01
|
|
3 3642.1699707 0.54374171596E-01
|
|
4 1028.5912993 0.19018092947
|
|
5 335.30298888 0.38913021696
|
|
6 115.80129154 0.30620207088
|
|
S 3
|
|
1 222.93325020 -0.11198808009
|
|
2 26.726257934 0.64752124207
|
|
3 11.124501923 0.44241976651
|
|
S 3
|
|
1 19.888520061 -0.22857227762
|
|
2 3.3668473803 0.73591359951
|
|
3 1.5249277839 0.44330199577
|
|
S 1
|
|
1 0.29630037912 1.0000000000
|
|
S 1
|
|
1 0.11009288974 1.0000000000
|
|
P 5
|
|
1 1455.9068120 0.88203597043E-02
|
|
2 343.75101831 0.66875851967E-01
|
|
3 109.29554964 0.26640578080
|
|
4 39.707711022 0.53834928422
|
|
5 14.950185232 0.36303281993
|
|
P 3
|
|
1 8.0208962094 0.34153807025
|
|
2 3.2934649756 0.57257906583
|
|
3 1.4058602438 0.25549813222
|
|
P 1
|
|
1 0.45076123226 1.0000000000
|
|
P 1
|
|
1 0.13353413325 1.0000000000
|
|
D 4
|
|
1 94.494024044 0.23490101098E-01
|
|
2 27.188185260 0.13747735767E+00
|
|
3 9.5091567352 0.36649929124E+00
|
|
4 3.4170516853 0.48750989884E+00
|
|
D 1
|
|
1 1.1479590083 0.27657943383E+00
|
|
D 1
|
|
1 0.3380 1.000000
|
|
|
|
BROMINE
|
|
S 6
|
|
1 113286.38776 0.14283037779E-02
|
|
2 17009.626303 0.10950417496E-01
|
|
3 3870.1842567 0.54421006604E-01
|
|
4 1093.0357227 0.19047907695
|
|
5 356.39721797 0.39024642737
|
|
6 123.12539643 0.30814432514
|
|
S 3
|
|
1 236.74084007 -0.11228065671
|
|
2 28.468661070 0.64775962312
|
|
3 11.883443722 0.44235575986
|
|
S 3
|
|
1 21.269633312 -0.22642576323
|
|
2 3.6129226841 0.73823712008
|
|
3 1.6626648969 0.42683868694
|
|
S 1
|
|
1 0.34823793232 1.0000000000
|
|
S 1
|
|
1 0.13019031394 1.0000000000
|
|
P 5
|
|
1 1560.2801881 0.87166669072E-02
|
|
2 368.47859205 0.66243637420E-01
|
|
3 117.22978849 0.26495610385
|
|
4 42.648909248 0.53839160587
|
|
5 16.087225096 0.36579387888
|
|
P 3
|
|
1 8.6352810058 0.34248787366
|
|
2 3.5613665502 0.57500678213
|
|
3 1.5292626609 0.24330394172
|
|
P 1
|
|
1 0.53064294848 1.0000000000
|
|
P 1
|
|
1 0.15702758965 1.0000000000
|
|
D 4
|
|
1 104.85518642 0.22650147581E-01
|
|
2 30.281143688 0.13455483230
|
|
3 10.651394267 0.36474454537
|
|
4 3.8699456233 0.49044587056
|
|
D 1
|
|
1 1.3240876762 0.27137289040
|
|
D 1
|
|
1 0.3890 1.000000
|
|
|
|
KRYPTON
|
|
S 6
|
|
1 120165.64875 0.0014294234496
|
|
2 18042.500169 0.0109595970200
|
|
3 4105.1800388 0.0544796474700
|
|
4 1159.4447248 0.19081239122
|
|
5 378.13810346 0.39140445949
|
|
6 130.67610045 0.31007346689
|
|
S 3
|
|
1 250.96373353 -0.11258604011
|
|
2 30.265930380 0.64816322524
|
|
3 12.668110757 0.44240238994
|
|
S 3
|
|
1 22.697940101 -0.22391964908
|
|
2 3.8673017398 0.74060953026
|
|
3 1.8013706671 0.40803658445
|
|
S 1
|
|
1 0.40308639136 1.0
|
|
S 1
|
|
1 0.15170527749 1.0
|
|
P 5
|
|
1 1668.5736623 0.86215009803E-02
|
|
2 394.13862798 0.65665506884E-01
|
|
3 125.46644854 0.26366576697
|
|
4 45.704992729 0.53867658574
|
|
5 17.270133229 0.36865167502
|
|
P 3
|
|
1 9.2699487770 0.34346189015
|
|
2 3.8364617719 0.57784776196
|
|
3 1.6467163312 0.23075615197
|
|
P 1
|
|
1 0.61479686489 1.0
|
|
P 1
|
|
1 0.18319467414 1.0
|
|
D 4
|
|
1 115.55868603 0.21945485333E-01
|
|
2 33.477985864 0.13211212879
|
|
3 11.834450207 0.36333306964
|
|
4 4.3408254894 0.49300484446
|
|
D 1
|
|
1 1.5079273157 0.26676858913
|
|
D 1
|
|
1 0.4430 1.000000
|
|
$END |