mirror of
https://github.com/pfloos/quack
synced 2024-11-19 04:22:39 +01:00
1595 lines
41 KiB
Plaintext
1595 lines
41 KiB
Plaintext
! Obtained from
|
|
! https://pseudopotentiallibrary.org
|
|
|
|
$DATA
|
|
|
|
POTASSIUM
|
|
S 13
|
|
1 33.190598 0.00093460
|
|
2 17.266513 -0.01746080
|
|
3 8.982438 0.15299840
|
|
4 4.672871 -0.34050680
|
|
5 2.430935 -0.22863440
|
|
6 1.264628 0.22672980
|
|
7 0.657889 0.54910420
|
|
8 0.342249 0.42310450
|
|
9 0.178046 0.09104080
|
|
10 0.092623 0.00345520
|
|
11 0.048185 -0.00028370
|
|
12 0.025067 0.00055460
|
|
13 0.013040 0.00000310
|
|
S 13
|
|
1 33.190598 -0.00013550
|
|
2 17.266513 0.00327580
|
|
3 8.982438 -0.03127550
|
|
4 4.672871 0.07304500
|
|
5 2.430935 0.04905170
|
|
6 1.264628 -0.05320270
|
|
7 0.657889 -0.13678160
|
|
8 0.342249 -0.16629980
|
|
9 0.178046 -0.15469740
|
|
10 0.092623 0.00178980
|
|
11 0.048185 0.40887000
|
|
12 0.025067 0.56715150
|
|
13 0.013040 0.18420760
|
|
P 12
|
|
1 25.955983 0.00005310
|
|
2 12.863527 0.00359740
|
|
3 6.375036 -0.04058580
|
|
4 3.159405 -0.04220760
|
|
5 1.565770 0.20965770
|
|
6 0.775980 0.39509450
|
|
7 0.384568 0.37504360
|
|
8 0.190588 0.15682480
|
|
9 0.094453 0.01966940
|
|
10 0.046810 0.00125380
|
|
11 0.023199 0.00029050
|
|
12 0.011497 -0.00000980
|
|
P 12
|
|
1 25.955983 -0.00001130
|
|
2 12.863527 -0.00050130
|
|
3 6.375036 0.00601080
|
|
4 3.159405 0.00570550
|
|
5 1.565770 -0.03288980
|
|
6 0.775980 -0.05912520
|
|
7 0.384568 -0.06798030
|
|
8 0.190588 -0.04852530
|
|
9 0.094453 0.02182800
|
|
10 0.046810 0.27827650
|
|
11 0.023199 0.48640440
|
|
12 0.011497 0.31832720
|
|
D 11
|
|
1 25.002828 0.00002860
|
|
2 10.959775 -0.00030190
|
|
3 4.804124 0.00482980
|
|
4 2.105846 0.01402200
|
|
5 0.923080 0.02589140
|
|
6 0.404624 0.03605440
|
|
7 0.177364 0.04862730
|
|
8 0.077746 0.10242950
|
|
9 0.034079 0.28114010
|
|
10 0.014938 0.51238900
|
|
11 0.006548 0.25265610
|
|
S 1
|
|
1 0.910504 1.00000000
|
|
S 1
|
|
1 0.538624 1.00000000
|
|
S 1
|
|
1 0.051786 1.00000000
|
|
S 1
|
|
1 0.019252 1.00000000
|
|
S 1
|
|
1 0.009626 1.00000000
|
|
P 1
|
|
1 0.479550 1.00000000
|
|
P 1
|
|
1 0.234482 1.00000000
|
|
P 1
|
|
1 0.027763 1.00000000
|
|
P 1
|
|
1 0.012100 1.00000000
|
|
P 1
|
|
1 0.006050 1.00000000
|
|
D 1
|
|
1 1.034207 1.00000000
|
|
D 1
|
|
1 0.013386 1.00000000
|
|
D 1
|
|
1 0.006693 1.00000000
|
|
|
|
CALCIUM
|
|
S 13
|
|
1 38.909972 0.00094450
|
|
2 20.573489 -0.01770900
|
|
3 10.878148 0.14349340
|
|
4 5.751777 -0.28035140
|
|
5 3.041228 -0.28847700
|
|
6 1.608037 0.17248640
|
|
7 0.850243 0.55290080
|
|
8 0.449563 0.46769880
|
|
9 0.237704 0.09929150
|
|
10 0.125685 0.00665130
|
|
11 0.066456 -0.00192570
|
|
12 0.035138 0.00096120
|
|
13 0.018579 -0.00024390
|
|
S 13
|
|
1 38.909972 -0.00018310
|
|
2 20.573489 0.00425520
|
|
3 10.878148 -0.03727720
|
|
4 5.751777 0.07704740
|
|
5 3.041228 0.07822310
|
|
6 1.608037 -0.05175260
|
|
7 0.850243 -0.17462310
|
|
8 0.449563 -0.25326320
|
|
9 0.237704 -0.16061050
|
|
10 0.125685 0.12654760
|
|
11 0.066456 0.46487670
|
|
12 0.035138 0.47840060
|
|
13 0.018579 0.15642960
|
|
P 12
|
|
1 31.519451 -0.00013110
|
|
2 15.831494 0.00581110
|
|
3 7.951795 -0.04461000
|
|
4 3.994003 -0.04239180
|
|
5 2.006096 0.18028850
|
|
6 1.007616 0.40747440
|
|
7 0.506102 0.38646720
|
|
8 0.254203 0.15452190
|
|
9 0.127681 0.01706770
|
|
10 0.064131 0.00315970
|
|
11 0.032211 -0.00022470
|
|
12 0.016179 0.00016830
|
|
P 12
|
|
1 31.519451 0.00002060
|
|
2 15.831494 -0.00124550
|
|
3 7.951795 0.01011140
|
|
4 3.994003 0.00894270
|
|
5 2.006096 -0.04458680
|
|
6 1.007616 -0.09627520
|
|
7 0.506102 -0.11300730
|
|
8 0.254203 -0.06533320
|
|
9 0.127681 0.14680910
|
|
10 0.064131 0.44119800
|
|
11 0.032211 0.42763180
|
|
12 0.016179 0.12519670
|
|
D 11
|
|
1 28.997930 0.00227830
|
|
2 13.712713 0.01197270
|
|
3 6.484549 0.02273230
|
|
4 3.066452 0.06997740
|
|
5 1.450082 0.12588700
|
|
6 0.685723 0.17597110
|
|
7 0.324269 0.20962750
|
|
8 0.153342 0.25661550
|
|
9 0.072513 0.28874140
|
|
10 0.034291 0.22477940
|
|
11 0.016216 0.08294810
|
|
S 1
|
|
1 1.383790 1.00000000
|
|
S 1
|
|
1 0.701508 1.00000000
|
|
S 1
|
|
1 0.066369 1.00000000
|
|
S 1
|
|
1 0.026432 1.00000000
|
|
S 1
|
|
1 0.006700 1.00000000
|
|
P 1
|
|
1 0.563426 1.00000000
|
|
P 1
|
|
1 0.261483 1.00000000
|
|
P 1
|
|
1 0.076223 1.00000000
|
|
P 1
|
|
1 0.027633 1.00000000
|
|
P 1
|
|
1 0.005400 1.00000000
|
|
D 1
|
|
1 1.493098 1.00000000
|
|
D 1
|
|
1 0.050522 1.00000000
|
|
D 1
|
|
1 0.008800 1.00000000
|
|
|
|
SCANDIUM
|
|
S 13
|
|
1 66.882574 0.00055300
|
|
2 33.776681 -0.00511500
|
|
3 18.185884 0.00416100
|
|
4 11.748619 0.12160300
|
|
5 6.895190 -0.27013700
|
|
6 3.222124 -0.32441000
|
|
7 1.772120 0.29116200
|
|
8 0.841163 0.62893100
|
|
9 0.471976 0.27340600
|
|
10 0.313224 0.13535200
|
|
11 0.101013 0.00804100
|
|
12 0.049071 -0.00261000
|
|
13 0.022782 0.00059700
|
|
S 13
|
|
1 66.882574 -0.00013900
|
|
2 33.776681 0.00134500
|
|
3 18.185884 -0.00144500
|
|
4 11.748619 -0.03208200
|
|
5 6.895190 0.07550600
|
|
6 3.222124 0.08992700
|
|
7 1.772120 -0.09008600
|
|
8 0.841163 -0.21644400
|
|
9 0.471976 -0.17925000
|
|
10 0.313224 -0.12816000
|
|
11 0.101013 0.33793500
|
|
12 0.049071 0.60918100
|
|
13 0.022782 0.24418100
|
|
S 13
|
|
1 66.882574 -0.00067900
|
|
2 33.776681 0.00545600
|
|
3 18.185884 -0.01668400
|
|
4 11.748619 -0.03173900
|
|
5 6.895190 0.10956000
|
|
6 3.222124 0.23329300
|
|
7 1.772120 -0.31020700
|
|
8 0.841163 -0.24508300
|
|
9 0.471976 -1.17524800
|
|
10 0.313224 1.03235900
|
|
11 0.101013 1.59903900
|
|
12 0.049071 -0.62399000
|
|
13 0.022782 -0.84749800
|
|
S 1
|
|
1 0.022782 1.00000000
|
|
S 1
|
|
1 0.011000 1.00000000
|
|
P 13
|
|
1 77.690832 0.00008800
|
|
2 39.751864 -0.00075400
|
|
3 20.615633 0.00658400
|
|
4 11.537150 -0.00718900
|
|
5 7.597186 -0.06890300
|
|
6 3.765117 -0.01384200
|
|
7 2.051006 0.24870400
|
|
8 1.048648 0.43432800
|
|
9 0.550231 0.32690600
|
|
10 0.303840 0.10461700
|
|
11 0.165809 0.01851200
|
|
12 0.060419 0.00139500
|
|
13 0.024751 0.00009300
|
|
P 13
|
|
1 77.690832 0.00001700
|
|
2 39.751864 -0.00002600
|
|
3 20.615633 -0.00086100
|
|
4 11.537150 -0.00048300
|
|
5 7.597186 0.02136400
|
|
6 3.765117 -0.00370600
|
|
7 2.051006 -0.05871800
|
|
8 1.048648 -0.14336400
|
|
9 0.550231 -0.07728000
|
|
10 0.303840 -0.10776400
|
|
11 0.165809 0.32285900
|
|
12 0.060419 0.62172600
|
|
13 0.024751 0.25378700
|
|
P 13
|
|
1 77.690832 -0.00006300
|
|
2 39.751864 0.00054900
|
|
3 20.615633 -0.00512000
|
|
4 11.537150 0.00701100
|
|
5 7.597186 0.05366100
|
|
6 3.765117 0.00357400
|
|
7 2.051006 -0.23586100
|
|
8 1.048648 -0.49480100
|
|
9 0.550231 -0.22957500
|
|
10 0.303840 0.91797300
|
|
11 0.165809 0.62115500
|
|
12 0.060419 -0.82464800
|
|
13 0.024751 -0.15759200
|
|
P 1
|
|
1 0.024751 1.00000000
|
|
P 1
|
|
1 0.012000 1.00000000
|
|
D 11
|
|
1 60.996829 0.00005600
|
|
2 22.097637 0.00505400
|
|
3 10.186744 0.03222300
|
|
4 4.633892 0.08247900
|
|
5 2.146927 0.15936300
|
|
6 1.014536 0.22860400
|
|
7 0.487206 0.24369100
|
|
8 0.248191 0.23165100
|
|
9 0.131273 0.19543100
|
|
10 0.063714 0.21458900
|
|
11 0.021542 0.07411300
|
|
D 11
|
|
1 60.996829 -0.00007200
|
|
2 22.097637 -0.00607900
|
|
3 10.186744 -0.03905400
|
|
4 4.633892 -0.10065200
|
|
5 2.146927 -0.19433000
|
|
6 1.014536 -0.25355600
|
|
7 0.487206 -0.21355600
|
|
8 0.248191 0.05418200
|
|
9 0.131273 0.26118800
|
|
10 0.063714 0.52021500
|
|
11 0.021542 0.16690700
|
|
D 1
|
|
1 0.021542 1.00000000
|
|
D 1
|
|
1 0.010000 1.00000000
|
|
F 1
|
|
1 0.083742 1.00000000
|
|
F 1
|
|
1 0.280673 1.00000000
|
|
S 1
|
|
1 0.531583 1.00000000
|
|
S 1
|
|
1 2.006315 1.00000000
|
|
P 1
|
|
1 0.608728 1.00000000
|
|
P 1
|
|
1 2.759507 1.00000000
|
|
D 1
|
|
1 1.412796 1.00000000
|
|
D 1
|
|
1 4.010741 1.00000000
|
|
F 1
|
|
1 1.670187 1.00000000
|
|
|
|
TITANIUM
|
|
S 13
|
|
1 68.910511 0.00061600
|
|
2 33.720700 -0.00750100
|
|
3 18.159676 0.01221800
|
|
4 12.419305 0.14473900
|
|
5 7.532195 -0.32862100
|
|
6 3.504444 -0.31751700
|
|
7 1.910727 0.35742200
|
|
8 0.888840 0.67140600
|
|
9 0.447198 0.28222600
|
|
10 0.281192 0.03867300
|
|
11 0.100258 0.00455900
|
|
12 0.046525 -0.00156500
|
|
13 0.021840 0.00039800
|
|
S 13
|
|
1 68.910511 -0.00015600
|
|
2 33.720700 0.00196600
|
|
3 18.159676 -0.00399400
|
|
4 12.419305 -0.03637700
|
|
5 7.532195 0.08859300
|
|
6 3.504444 0.08563000
|
|
7 1.910727 -0.10599300
|
|
8 0.888840 -0.23742100
|
|
9 0.447198 -0.23535900
|
|
10 0.281192 -0.01296000
|
|
11 0.100258 0.43358200
|
|
12 0.046525 0.57787300
|
|
13 0.021840 0.16436000
|
|
S 13
|
|
1 68.910511 0.00063500
|
|
2 33.720700 -0.00646800
|
|
3 18.159676 0.02344400
|
|
4 12.419305 0.03892100
|
|
5 7.532195 -0.14118000
|
|
6 3.504444 -0.21476500
|
|
7 1.910727 0.32015100
|
|
8 0.888840 0.45106200
|
|
9 0.447198 0.85519100
|
|
10 0.281192 -1.20922400
|
|
11 0.100258 -1.31948100
|
|
12 0.046525 0.86651700
|
|
13 0.021840 0.61891600
|
|
S 1
|
|
1 0.021840 1.00000000
|
|
S 1
|
|
1 0.010000 1.00000000
|
|
P 13
|
|
1 84.914002 0.00009300
|
|
2 42.855051 -0.00083600
|
|
3 21.700131 0.00867900
|
|
4 12.214690 -0.01117800
|
|
5 8.319164 -0.07776700
|
|
6 4.091071 -0.00611300
|
|
7 2.286543 0.27182800
|
|
8 1.159810 0.45958500
|
|
9 0.591343 0.31590000
|
|
10 0.312862 0.07168300
|
|
11 0.184828 0.01054100
|
|
12 0.068590 0.00004500
|
|
13 0.026791 -0.00083700
|
|
P 13
|
|
1 84.914002 0.00002000
|
|
2 42.855051 -0.00004900
|
|
3 21.700131 -0.00076100
|
|
4 12.214690 -0.00057500
|
|
5 8.319164 0.01828400
|
|
6 4.091071 -0.00594300
|
|
7 2.286543 -0.04321200
|
|
8 1.159810 -0.11251300
|
|
9 0.591343 -0.05207300
|
|
10 0.312862 -0.09226300
|
|
11 0.184828 0.24394600
|
|
12 0.068590 0.41310100
|
|
13 0.026791 0.54398500
|
|
P 13
|
|
1 84.914002 0.00001900
|
|
2 42.855051 0.00013800
|
|
3 21.700131 -0.00462200
|
|
4 12.214690 0.00446500
|
|
5 8.319164 0.06576000
|
|
6 4.091071 -0.01892700
|
|
7 2.286543 -0.22252400
|
|
8 1.159810 -0.52389000
|
|
9 0.591343 -0.07127700
|
|
10 0.312862 0.81271200
|
|
11 0.184828 0.62549800
|
|
12 0.068590 -0.81218900
|
|
13 0.026791 -0.18579600
|
|
P 1
|
|
1 0.026791 1.00000000
|
|
P 1
|
|
1 0.013000 1.00000000
|
|
D 11
|
|
1 77.434559 0.00002200
|
|
2 27.708477 0.00421800
|
|
3 12.914284 0.03008700
|
|
4 6.062674 0.08482100
|
|
5 2.863898 0.17111000
|
|
6 1.386559 0.24745100
|
|
7 0.677058 0.27731000
|
|
8 0.329864 0.26107700
|
|
9 0.159474 0.19033600
|
|
10 0.076174 0.11938500
|
|
11 0.028570 0.03129700
|
|
D 11
|
|
1 77.434559 -0.00002500
|
|
2 27.708477 -0.00431100
|
|
3 12.914284 -0.03091300
|
|
4 6.062674 -0.08804900
|
|
5 2.863898 -0.17833000
|
|
6 1.386559 -0.23433500
|
|
7 0.677058 -0.19577500
|
|
8 0.329864 0.06587200
|
|
9 0.159474 0.33053600
|
|
10 0.076174 0.46122900
|
|
11 0.028570 0.18427300
|
|
D 1
|
|
1 0.028570 1.00000000
|
|
D 1
|
|
1 0.014000 1.00000000
|
|
F 1
|
|
1 0.146931 1.00000000
|
|
F 1
|
|
1 0.499717 1.00000000
|
|
S 1
|
|
1 0.591537 1.00000000
|
|
S 1
|
|
1 2.205011 1.00000000
|
|
P 1
|
|
1 0.675360 1.00000000
|
|
P 1
|
|
1 3.138882 1.00000000
|
|
D 1
|
|
1 1.759833 1.00000000
|
|
D 1
|
|
1 5.086016 1.00000000
|
|
F 1
|
|
1 2.117563 1.00000000
|
|
|
|
VANADIUM
|
|
S 13
|
|
1 68.577621 0.00080400
|
|
2 34.937147 -0.01159400
|
|
3 17.939491 0.09220900
|
|
4 11.262123 -0.04547700
|
|
5 6.776264 -0.28798300
|
|
6 3.524091 -0.21764800
|
|
7 1.938421 0.40750900
|
|
8 0.927153 0.65819300
|
|
9 0.448420 0.25523400
|
|
10 0.209668 0.00862000
|
|
11 0.103660 0.00273400
|
|
12 0.050630 -0.00116100
|
|
13 0.024201 0.00029400
|
|
S 13
|
|
1 68.577621 -0.00017700
|
|
2 34.937147 0.00279100
|
|
3 17.939491 -0.02365000
|
|
4 11.262123 0.01250400
|
|
5 6.776264 0.07876100
|
|
6 3.524091 0.05497400
|
|
7 1.938421 -0.11895500
|
|
8 0.927153 -0.24534100
|
|
9 0.448420 -0.22295900
|
|
10 0.209668 0.04780900
|
|
11 0.103660 0.41537400
|
|
12 0.050630 0.54088000
|
|
13 0.024201 0.18342100
|
|
S 13
|
|
1 68.577621 -0.00058300
|
|
2 34.937147 0.00957000
|
|
3 17.939491 -0.08560600
|
|
4 11.262123 0.04842600
|
|
5 6.776264 0.33123900
|
|
6 3.524091 0.14035200
|
|
7 1.938421 -0.90796200
|
|
8 0.927153 -0.50387800
|
|
9 0.448420 0.39893800
|
|
10 0.209668 0.97113100
|
|
11 0.103660 0.42399900
|
|
12 0.050630 -0.62864600
|
|
13 0.024201 -0.46749500
|
|
S 1
|
|
1 0.024201 1.00000000
|
|
S 1
|
|
1 0.012000 1.00000000
|
|
P 13
|
|
1 96.215967 0.00006900
|
|
2 49.579340 -0.00067200
|
|
3 25.638009 0.00819900
|
|
4 14.025942 -0.02710800
|
|
5 8.740334 -0.05302100
|
|
6 4.634840 0.00500200
|
|
7 2.553374 0.26198600
|
|
8 1.321166 0.43354400
|
|
9 0.681285 0.32494700
|
|
10 0.349458 0.09234200
|
|
11 0.172773 0.00896400
|
|
12 0.063300 0.00118500
|
|
13 0.033969 0.00010400
|
|
P 13
|
|
1 96.215967 0.00004000
|
|
2 49.579340 -0.00013300
|
|
3 25.638009 -0.00095500
|
|
4 14.025942 0.00371900
|
|
5 8.740334 0.01886600
|
|
6 4.634840 -0.01207400
|
|
7 2.553374 -0.05710700
|
|
8 1.321166 -0.14643300
|
|
9 0.681285 -0.06736500
|
|
10 0.349458 -0.06825400
|
|
11 0.172773 0.40310300
|
|
12 0.063300 0.50266800
|
|
13 0.033969 0.26129100
|
|
P 13
|
|
1 96.215967 -0.00005300
|
|
2 49.579340 0.00002300
|
|
3 25.638009 0.00462900
|
|
4 14.025942 -0.00775500
|
|
5 8.740334 -0.10413300
|
|
6 4.634840 -0.01776200
|
|
7 2.553374 0.72821200
|
|
8 1.321166 0.21882600
|
|
9 0.681285 -0.49322300
|
|
10 0.349458 -0.83819200
|
|
11 0.172773 0.39840100
|
|
12 0.063300 0.66458900
|
|
13 0.033969 0.03301100
|
|
P 1
|
|
1 0.033969 1.00000000
|
|
P 1
|
|
1 0.016000 1.00000000
|
|
D 11
|
|
1 89.989649 0.00005100
|
|
2 33.132961 0.00480400
|
|
3 15.879656 0.02948500
|
|
4 7.465803 0.08624900
|
|
5 3.551993 0.17972800
|
|
6 1.728185 0.26185000
|
|
7 0.850498 0.29179400
|
|
8 0.417673 0.25935600
|
|
9 0.201523 0.17494400
|
|
10 0.100711 0.06227800
|
|
11 0.058959 0.02765300
|
|
D 11
|
|
1 89.989649 -0.00003800
|
|
2 33.132961 -0.00459000
|
|
3 15.879656 -0.02756300
|
|
4 7.465803 -0.08277500
|
|
5 3.551993 -0.17349400
|
|
6 1.728185 -0.23618800
|
|
7 0.850498 -0.14922600
|
|
8 0.417673 0.04414500
|
|
9 0.201523 0.39050000
|
|
10 0.100711 0.20306400
|
|
11 0.058959 0.39800200
|
|
D 1
|
|
1 0.058959 1.00000000
|
|
D 1
|
|
1 0.027000 1.00000000
|
|
F 1
|
|
1 0.308388 1.00000000
|
|
F 1
|
|
1 1.138450 1.00000000
|
|
S 1
|
|
1 0.736615 1.00000000
|
|
S 1
|
|
1 2.619861 1.00000000
|
|
P 1
|
|
1 0.973954 1.00000000
|
|
P 1
|
|
1 4.004062 1.00000000
|
|
D 1
|
|
1 0.749306 1.00000000
|
|
D 1
|
|
1 1.799378 1.00000000
|
|
F 1
|
|
1 3.352552 1.00000000
|
|
|
|
CHROMIUM
|
|
S 13
|
|
1 73.977737 0.00086400
|
|
2 37.684349 -0.01159500
|
|
3 19.278723 0.09046700
|
|
4 12.130763 -0.02483700
|
|
5 7.453002 -0.33040700
|
|
6 3.756296 -0.20059800
|
|
7 2.084137 0.44976600
|
|
8 0.993314 0.64757500
|
|
9 0.483094 0.22902500
|
|
10 0.225854 0.00921700
|
|
11 0.115338 0.00113200
|
|
12 0.052134 -0.00036700
|
|
13 0.023679 0.00009200
|
|
S 13
|
|
1 73.977737 -0.00018300
|
|
2 37.684349 0.00270400
|
|
3 19.278723 -0.02265000
|
|
4 12.130763 0.00718100
|
|
5 7.453002 0.08770500
|
|
6 3.756296 0.04761600
|
|
7 2.084137 -0.12567200
|
|
8 0.993314 -0.24457100
|
|
9 0.483094 -0.19841900
|
|
10 0.225854 0.03088900
|
|
11 0.115338 0.42393500
|
|
12 0.052134 0.57694100
|
|
13 0.023679 0.14832300
|
|
S 13
|
|
1 73.977737 -0.00032700
|
|
2 37.684349 0.00530900
|
|
3 19.278723 -0.04690500
|
|
4 12.130763 0.01541100
|
|
5 7.453002 0.19169700
|
|
6 3.756296 0.09975900
|
|
7 2.084137 -0.33899400
|
|
8 0.993314 -0.69580600
|
|
9 0.483094 -0.00731500
|
|
10 0.225854 1.11859900
|
|
11 0.115338 0.71725700
|
|
12 0.052134 -0.86856500
|
|
13 0.023679 -0.46718600
|
|
S 1
|
|
1 0.023679 1.00000000
|
|
S 1
|
|
1 0.011000 1.00000000
|
|
P 13
|
|
1 101.951240 0.00008800
|
|
2 52.309865 -0.00074700
|
|
3 27.142574 0.00713500
|
|
4 15.066862 -0.01470200
|
|
5 9.693669 -0.07335300
|
|
6 4.985710 0.01200700
|
|
7 2.761266 0.28311700
|
|
8 1.417673 0.44078600
|
|
9 0.728201 0.30677500
|
|
10 0.378189 0.08180400
|
|
11 0.189359 0.00883900
|
|
12 0.072301 0.00102200
|
|
13 0.037471 0.00032500
|
|
P 13
|
|
1 101.951240 0.00002800
|
|
2 52.309865 -0.00008500
|
|
3 27.142574 -0.00075100
|
|
4 15.066862 0.00084400
|
|
5 9.693669 0.02265600
|
|
6 4.985710 -0.01278100
|
|
7 2.761266 -0.06238600
|
|
8 1.417673 -0.14358100
|
|
9 0.728201 -0.06228100
|
|
10 0.378189 -0.05447100
|
|
11 0.189359 0.37713500
|
|
12 0.072301 0.47163300
|
|
13 0.037471 0.31162400
|
|
P 13
|
|
1 101.951240 -0.00013700
|
|
2 52.309865 0.00093200
|
|
3 27.142574 -0.00684500
|
|
4 15.066862 0.01983100
|
|
5 9.693669 0.04364700
|
|
6 4.985710 -0.01928900
|
|
7 2.761266 -0.28118700
|
|
8 1.417673 -0.37029800
|
|
9 0.728201 -0.19987300
|
|
10 0.378189 1.02855200
|
|
11 0.189359 0.42371100
|
|
12 0.072301 -0.80092600
|
|
13 0.037471 -0.14191000
|
|
P 1
|
|
1 0.037471 1.00000000
|
|
P 1
|
|
1 0.018000 1.00000000
|
|
D 11
|
|
1 120.683729 -0.00000600
|
|
2 42.646591 0.00311100
|
|
3 21.154405 0.02864100
|
|
4 9.708242 0.07622200
|
|
5 4.614990 0.17059500
|
|
6 2.243726 0.26690800
|
|
7 1.086491 0.31103900
|
|
8 0.524700 0.26731200
|
|
9 0.255752 0.16333600
|
|
10 0.121497 0.06278200
|
|
11 0.054339 0.00787200
|
|
D 11
|
|
1 120.683729 0.00001700
|
|
2 42.646591 -0.00357600
|
|
3 21.154405 -0.03147600
|
|
4 9.708242 -0.08758300
|
|
5 4.614990 -0.19574000
|
|
6 2.243726 -0.27013200
|
|
7 1.086491 -0.17003400
|
|
8 0.524700 0.14341200
|
|
9 0.255752 0.40868700
|
|
10 0.121497 0.37025700
|
|
11 0.054339 0.12311200
|
|
D 1
|
|
1 0.054339 1.00000000
|
|
D 1
|
|
1 0.026000 1.00000000
|
|
F 1
|
|
1 0.311720 1.00000000
|
|
F 1
|
|
1 1.112997 1.00000000
|
|
S 1
|
|
1 0.734112 1.00000000
|
|
S 1
|
|
1 2.811823 1.00000000
|
|
P 1
|
|
1 0.851456 1.00000000
|
|
P 1
|
|
1 3.937167 1.00000000
|
|
D 1
|
|
1 0.845872 1.00000000
|
|
D 1
|
|
1 2.147155 1.00000000
|
|
F 1
|
|
1 3.530639 1.00000000
|
|
|
|
MANGANESE
|
|
S 13
|
|
1 76.008334 0.00099300
|
|
2 39.277974 -0.01479600
|
|
3 20.405805 0.12071000
|
|
4 12.218680 -0.12400100
|
|
5 7.182690 -0.32020000
|
|
6 3.850780 -0.10562200
|
|
7 2.142489 0.47272100
|
|
8 1.049631 0.62038700
|
|
9 0.508682 0.20455300
|
|
10 0.192243 0.00592400
|
|
11 0.108899 -0.00009700
|
|
12 0.053425 -0.00018500
|
|
13 0.025236 0.00006100
|
|
S 13
|
|
1 76.008334 -0.00019900
|
|
2 39.277974 0.00335200
|
|
3 20.405805 -0.02941300
|
|
4 12.218680 0.03209100
|
|
5 7.182690 0.08315200
|
|
6 3.850780 0.02128300
|
|
7 2.142489 -0.12998900
|
|
8 1.049631 -0.23900600
|
|
9 0.508682 -0.18031500
|
|
10 0.192243 0.11014800
|
|
11 0.108899 0.40442600
|
|
12 0.053425 0.51730700
|
|
13 0.025236 0.14813900
|
|
S 13
|
|
1 76.008334 -0.00009100
|
|
2 39.277974 0.00537400
|
|
3 20.405805 -0.05849400
|
|
4 12.218680 0.05634500
|
|
5 7.182690 0.22787400
|
|
6 3.850780 -0.00842000
|
|
7 2.142489 -0.32077700
|
|
8 1.049631 -0.81313700
|
|
9 0.508682 0.32647500
|
|
10 0.192243 1.44754000
|
|
11 0.108899 0.02132100
|
|
12 0.053425 -0.67832300
|
|
13 0.025236 -0.45282800
|
|
S 1
|
|
1 0.025236 1.00000000
|
|
S 1
|
|
1 0.012000 1.00000000
|
|
P 13
|
|
1 113.479709 0.00010300
|
|
2 58.160819 -0.00089400
|
|
3 30.043076 0.00884400
|
|
4 16.753323 -0.01968500
|
|
5 10.705604 -0.06919000
|
|
6 5.557903 0.01150800
|
|
7 3.080151 0.28231300
|
|
8 1.582963 0.43867800
|
|
9 0.810922 0.30984300
|
|
10 0.413396 0.08394500
|
|
11 0.195480 0.00751700
|
|
12 0.072688 0.00110000
|
|
13 0.035877 0.00029000
|
|
P 13
|
|
1 113.479709 0.00001900
|
|
2 58.160819 -0.00002400
|
|
3 30.043076 -0.00122400
|
|
4 16.753323 0.00232000
|
|
5 10.705604 0.02075800
|
|
6 5.557903 -0.01157200
|
|
7 3.080151 -0.06291900
|
|
8 1.582963 -0.13675400
|
|
9 0.810922 -0.06729500
|
|
10 0.413396 -0.03102400
|
|
11 0.195480 0.37898100
|
|
12 0.072688 0.50782400
|
|
13 0.035877 0.26094100
|
|
P 13
|
|
1 113.479709 -0.00019700
|
|
2 58.160819 0.00135400
|
|
3 30.043076 -0.01010200
|
|
4 16.753323 0.03060300
|
|
5 10.705604 0.04620000
|
|
6 5.557903 -0.01758800
|
|
7 3.080151 -0.39592000
|
|
8 1.582963 -0.41909300
|
|
9 0.810922 0.07501700
|
|
10 0.413396 1.09298600
|
|
11 0.195480 0.00868000
|
|
12 0.072688 -0.75636900
|
|
13 0.035877 -0.04514900
|
|
P 1
|
|
1 0.035877 1.00000000
|
|
P 1
|
|
1 0.017000 1.00000000
|
|
D 11
|
|
1 132.688182 0.00003000
|
|
2 45.266024 0.00529400
|
|
3 23.267336 0.02914300
|
|
4 10.605694 0.07677500
|
|
5 5.074684 0.16855100
|
|
6 2.469857 0.25683200
|
|
7 1.205883 0.28989100
|
|
8 0.590569 0.25715400
|
|
9 0.292055 0.18172600
|
|
10 0.149190 0.08998600
|
|
11 0.076511 0.03459500
|
|
D 11
|
|
1 132.688182 -0.00002100
|
|
2 45.266024 -0.00544900
|
|
3 23.267336 -0.02903200
|
|
4 10.605694 -0.07982500
|
|
5 5.074684 -0.17441500
|
|
6 2.469857 -0.25340400
|
|
7 1.205883 -0.17430500
|
|
8 0.590569 0.04508100
|
|
9 0.292055 0.34576000
|
|
10 0.149190 0.26372500
|
|
11 0.076511 0.37171500
|
|
D 1
|
|
1 0.076511 1.00000000
|
|
D 1
|
|
1 0.034000 1.00000000
|
|
F 1
|
|
1 0.373591 1.00000000
|
|
F 1
|
|
1 1.357898 1.00000000
|
|
S 1
|
|
1 0.832852 1.00000000
|
|
S 1
|
|
1 3.133156 1.00000000
|
|
P 1
|
|
1 1.020743 1.00000000
|
|
P 1
|
|
1 4.582593 1.00000000
|
|
D 1
|
|
1 0.985022 1.00000000
|
|
D 1
|
|
1 2.435684 1.00000000
|
|
F 1
|
|
1 4.198704 1.00000000
|
|
|
|
IRON
|
|
S 13
|
|
1 84.322332 0.00078500
|
|
2 44.203528 -0.01278100
|
|
3 23.288963 0.10463500
|
|
4 13.385163 -0.11938500
|
|
5 7.518052 -0.33980400
|
|
6 4.101835 -0.04999400
|
|
7 2.253571 0.47695500
|
|
8 1.134924 0.59322200
|
|
9 0.561550 0.20015100
|
|
10 0.201961 0.00859100
|
|
11 0.108698 -0.00218800
|
|
12 0.053619 0.00067700
|
|
13 0.025823 -0.00014400
|
|
S 13
|
|
1 84.322332 -0.00016200
|
|
2 44.203528 0.00292100
|
|
3 23.288963 -0.02546600
|
|
4 13.385163 0.03118200
|
|
5 7.518052 0.08684900
|
|
6 4.101835 0.00684600
|
|
7 2.253571 -0.13185600
|
|
8 1.134924 -0.22774600
|
|
9 0.561550 -0.17307900
|
|
10 0.201961 0.13614200
|
|
11 0.108698 0.43401300
|
|
12 0.053619 0.47755500
|
|
13 0.025823 0.12880400
|
|
S 13
|
|
1 84.322332 0.00000200
|
|
2 44.203528 0.00410300
|
|
3 23.288963 -0.04684000
|
|
4 13.385163 0.05283300
|
|
5 7.518052 0.21809400
|
|
6 4.101835 -0.04499900
|
|
7 2.253571 -0.28738600
|
|
8 1.134924 -0.71322000
|
|
9 0.561550 0.24917400
|
|
10 0.201961 1.29987200
|
|
11 0.108698 0.19211900
|
|
12 0.053619 -0.65861600
|
|
13 0.025823 -0.52104700
|
|
S 1
|
|
1 0.025823 1.00000000
|
|
S 1
|
|
1 0.012000 1.00000000
|
|
P 13
|
|
1 125.092775 0.00005600
|
|
2 65.211589 -0.00057200
|
|
3 34.437599 0.00738800
|
|
4 18.930704 -0.02848100
|
|
5 10.873415 -0.06300500
|
|
6 6.012172 0.02485500
|
|
7 3.372205 0.27747400
|
|
8 1.768641 0.42538600
|
|
9 0.914516 0.31414500
|
|
10 0.460895 0.09042200
|
|
11 0.204490 0.00697700
|
|
12 0.074741 0.00115400
|
|
13 0.035671 0.00030300
|
|
P 13
|
|
1 125.092775 0.00002500
|
|
2 65.211589 -0.00007000
|
|
3 34.437599 -0.00104200
|
|
4 18.930704 0.00512700
|
|
5 10.873415 0.01840400
|
|
6 6.012172 -0.01469200
|
|
7 3.372205 -0.06130700
|
|
8 1.768641 -0.12863800
|
|
9 0.914516 -0.07063700
|
|
10 0.460895 -0.01631400
|
|
11 0.204490 0.38070200
|
|
12 0.074741 0.52307100
|
|
13 0.035671 0.23576500
|
|
P 13
|
|
1 125.092775 -0.00019700
|
|
2 65.211589 0.00125100
|
|
3 34.437599 -0.00915400
|
|
4 18.930704 0.03820100
|
|
5 10.873415 0.04309700
|
|
6 6.012172 -0.02947500
|
|
7 3.372205 -0.42699600
|
|
8 1.768641 -0.39484000
|
|
9 0.914516 0.07723000
|
|
10 0.460895 1.11988100
|
|
11 0.204490 -0.06649400
|
|
12 0.074741 -0.72158300
|
|
13 0.035671 -0.00569500
|
|
P 1
|
|
1 0.035671 1.00000000
|
|
P 1
|
|
1 0.017000 1.00000000
|
|
D 11
|
|
1 152.736742 0.00002900
|
|
2 50.772485 0.00523800
|
|
3 26.253589 0.02932500
|
|
4 12.137022 0.07490100
|
|
5 5.853719 0.16341100
|
|
6 2.856224 0.25105700
|
|
7 1.386132 0.28760300
|
|
8 0.670802 0.25186200
|
|
9 0.330280 0.18673600
|
|
10 0.170907 0.09357000
|
|
11 0.086794 0.07381100
|
|
D 11
|
|
1 152.736742 -0.00002600
|
|
2 50.772485 -0.00632900
|
|
3 26.253589 -0.03439800
|
|
4 12.137022 -0.09176500
|
|
5 5.853719 -0.20159200
|
|
6 2.856224 -0.28393000
|
|
7 1.386132 -0.16198100
|
|
8 0.670802 0.12882200
|
|
9 0.330280 0.36016000
|
|
10 0.170907 0.27759200
|
|
11 0.086794 0.26140300
|
|
D 1
|
|
1 0.086794 1.00000000
|
|
D 1
|
|
1 0.040000 1.00000000
|
|
F 1
|
|
1 0.463696 1.00000000
|
|
F 1
|
|
1 1.696126 1.00000000
|
|
S 1
|
|
1 0.909741 1.00000000
|
|
S 1
|
|
1 3.519995 1.00000000
|
|
P 1
|
|
1 1.151345 1.00000000
|
|
P 1
|
|
1 5.187368 1.00000000
|
|
D 1
|
|
1 1.172100 1.00000000
|
|
D 1
|
|
1 2.828034 1.00000000
|
|
F 1
|
|
1 5.078925 1.00000000
|
|
|
|
COBALT
|
|
S 13
|
|
1 90.663831 0.00077400
|
|
2 46.961414 -0.01131600
|
|
3 24.110274 0.10120900
|
|
4 14.430881 -0.08164200
|
|
5 8.757423 -0.35481200
|
|
6 4.484459 -0.09036200
|
|
7 2.519739 0.49817400
|
|
8 1.236850 0.60412300
|
|
9 0.601882 0.19077500
|
|
10 0.223338 0.00657800
|
|
11 0.123422 -0.00090500
|
|
12 0.059941 0.00017100
|
|
13 0.027978 -0.00002500
|
|
S 13
|
|
1 90.663831 -0.00015400
|
|
2 46.961414 0.00252500
|
|
3 24.110274 -0.02444300
|
|
4 14.430881 0.02220000
|
|
5 8.757423 0.08841600
|
|
6 4.484459 0.01682000
|
|
7 2.519739 -0.13458200
|
|
8 1.236850 -0.23129500
|
|
9 0.601882 -0.16398600
|
|
10 0.223338 0.12133700
|
|
11 0.123422 0.40241400
|
|
12 0.059941 0.50611300
|
|
13 0.027978 0.14543600
|
|
S 13
|
|
1 90.663831 -0.00004700
|
|
2 46.961414 0.00365400
|
|
3 24.110274 -0.04613200
|
|
4 14.430881 0.03648300
|
|
5 8.757423 0.21726500
|
|
6 4.484459 -0.01188300
|
|
7 2.519739 -0.32468800
|
|
8 1.236850 -0.68058100
|
|
9 0.601882 0.25693600
|
|
10 0.223338 1.22400500
|
|
11 0.123422 0.23683700
|
|
12 0.059941 -0.60406400
|
|
13 0.027978 -0.57494700
|
|
S 1
|
|
1 0.027978 1.00000000
|
|
S 1
|
|
1 0.013000 1.00000000
|
|
P 13
|
|
1 139.038145 0.00007500
|
|
2 71.928971 -0.00062700
|
|
3 37.806311 0.00571900
|
|
4 21.054252 -0.00931000
|
|
5 12.973193 -0.08385700
|
|
6 6.791461 0.01239400
|
|
7 3.794018 0.28198700
|
|
8 1.960649 0.43417900
|
|
9 1.006283 0.31340900
|
|
10 0.509539 0.08977800
|
|
11 0.233091 0.00740500
|
|
12 0.083890 0.00098000
|
|
13 0.039802 0.00027400
|
|
P 13
|
|
1 139.038145 0.00002500
|
|
2 71.928971 -0.00008400
|
|
3 37.806311 -0.00048500
|
|
4 21.054252 0.00009500
|
|
5 12.973193 0.02240200
|
|
6 6.791461 -0.01153400
|
|
7 3.794018 -0.05686600
|
|
8 1.960649 -0.12607000
|
|
9 1.006283 -0.06088900
|
|
10 0.509539 -0.03508600
|
|
11 0.233091 0.35184700
|
|
12 0.083890 0.51044900
|
|
13 0.039802 0.28970700
|
|
P 13
|
|
1 139.038145 -0.00023800
|
|
2 71.928971 0.00148900
|
|
3 37.806311 -0.00872300
|
|
4 21.054252 0.02453800
|
|
5 12.973193 0.06085600
|
|
6 6.791461 -0.02038000
|
|
7 3.794018 -0.43019500
|
|
8 1.960649 -0.40769200
|
|
9 1.006283 0.08532600
|
|
10 0.509539 1.07332600
|
|
11 0.233091 0.01506700
|
|
12 0.083890 -0.71963100
|
|
13 0.039802 -0.02460300
|
|
P 1
|
|
1 0.039802 1.00000000
|
|
P 1
|
|
1 0.019000 1.00000000
|
|
D 11
|
|
1 160.444504 0.00003400
|
|
2 52.598830 0.00655300
|
|
3 27.491581 0.03618500
|
|
4 12.745988 0.08302600
|
|
5 6.184310 0.17696000
|
|
6 3.029146 0.26399000
|
|
7 1.474099 0.29244700
|
|
8 0.714391 0.24959700
|
|
9 0.348520 0.17163700
|
|
10 0.174166 0.08064900
|
|
11 0.087891 0.04121200
|
|
D 11
|
|
1 160.444504 -0.00003100
|
|
2 52.598830 -0.00786900
|
|
3 27.491581 -0.04199200
|
|
4 12.745988 -0.10138800
|
|
5 6.184310 -0.21699600
|
|
6 3.029146 -0.28396200
|
|
7 1.474099 -0.12717900
|
|
8 0.714391 0.17712500
|
|
9 0.348520 0.37559600
|
|
10 0.174166 0.28463100
|
|
11 0.087891 0.20027700
|
|
D 1
|
|
1 0.087891 1.00000000
|
|
D 1
|
|
1 0.043000 1.00000000
|
|
F 1
|
|
1 0.557444 1.00000000
|
|
F 1
|
|
1 2.012568 1.00000000
|
|
S 1
|
|
1 1.010269 1.00000000
|
|
S 1
|
|
1 3.893671 1.00000000
|
|
P 1
|
|
1 1.270490 1.00000000
|
|
P 1
|
|
1 5.677091 1.00000000
|
|
D 1
|
|
1 1.291245 1.00000000
|
|
D 1
|
|
1 3.118104 1.00000000
|
|
F 1
|
|
1 5.891548 1.00000000
|
|
|
|
NICKEL
|
|
S 13
|
|
1 97.161835 0.00070900
|
|
2 51.187866 -0.01239900
|
|
3 26.996725 0.10722000
|
|
4 15.523536 -0.12455600
|
|
5 8.916168 -0.35102300
|
|
6 4.795806 -0.02575800
|
|
7 2.619926 0.49894800
|
|
8 1.330111 0.56898600
|
|
9 0.668901 0.19112100
|
|
10 0.230439 0.01027800
|
|
11 0.121518 -0.00362700
|
|
12 0.057951 0.00129500
|
|
13 0.027201 -0.00030700
|
|
S 13
|
|
1 97.161835 -0.00014000
|
|
2 51.187866 0.00275600
|
|
3 26.996725 -0.02548200
|
|
4 15.523536 0.03218200
|
|
5 8.916168 0.08622600
|
|
6 4.795806 0.00110400
|
|
7 2.619926 -0.13579000
|
|
8 1.330111 -0.21572400
|
|
9 0.668901 -0.15836700
|
|
10 0.230439 0.14349900
|
|
11 0.121518 0.44367200
|
|
12 0.057951 0.47255800
|
|
13 0.027201 0.11017300
|
|
S 13
|
|
1 97.161835 0.00012100
|
|
2 51.187866 0.00332200
|
|
3 26.996725 -0.04578500
|
|
4 15.523536 0.05341500
|
|
5 8.916168 0.22227000
|
|
6 4.795806 -0.07306500
|
|
7 2.619926 -0.29399800
|
|
8 1.330111 -0.66893800
|
|
9 0.668901 0.29750400
|
|
10 0.230439 1.23374800
|
|
11 0.121518 0.12931700
|
|
12 0.057951 -0.60340700
|
|
13 0.027201 -0.53306200
|
|
S 1
|
|
1 0.027201 1.00000000
|
|
S 1
|
|
1 0.013000 1.00000000
|
|
P 13
|
|
1 148.087630 0.00005500
|
|
2 77.452187 -0.00054800
|
|
3 40.915636 0.00697900
|
|
4 22.575667 -0.02365800
|
|
5 13.218268 -0.07568200
|
|
6 7.232093 0.02725300
|
|
7 4.054870 0.28477800
|
|
8 2.122089 0.42763200
|
|
9 1.092769 0.30993700
|
|
10 0.548240 0.08853500
|
|
11 0.238886 0.00642700
|
|
12 0.084667 0.00070800
|
|
13 0.038921 0.00018600
|
|
P 13
|
|
1 148.087630 0.00002700
|
|
2 77.452187 -0.00008800
|
|
3 40.915636 -0.00077300
|
|
4 22.575667 0.00334500
|
|
5 13.218268 0.01940500
|
|
6 7.232093 -0.01428800
|
|
7 4.054870 -0.05452700
|
|
8 2.122089 -0.11645400
|
|
9 1.092769 -0.06023600
|
|
10 0.548240 -0.02392800
|
|
11 0.238886 0.34786900
|
|
12 0.084667 0.52262600
|
|
13 0.038921 0.27647100
|
|
P 13
|
|
1 148.087630 -0.00023700
|
|
2 77.452187 0.00145600
|
|
3 40.915636 -0.00974500
|
|
4 22.575667 0.03779900
|
|
5 13.218268 0.05252100
|
|
6 7.232093 -0.03500600
|
|
7 4.054870 -0.45557700
|
|
8 2.122089 -0.36830600
|
|
9 1.092769 0.10039200
|
|
10 0.548240 1.07665200
|
|
11 0.238886 -0.04532600
|
|
12 0.084667 -0.70318600
|
|
13 0.038921 0.00458000
|
|
P 1
|
|
1 0.038921 1.00000000
|
|
P 1
|
|
1 0.019000 1.00000000
|
|
D 11
|
|
1 177.900125 0.00004900
|
|
2 57.372112 0.00751900
|
|
3 29.881432 0.03645500
|
|
4 13.971757 0.08690100
|
|
5 6.841152 0.18056800
|
|
6 3.379983 0.26818700
|
|
7 1.651827 0.29675600
|
|
8 0.799251 0.25155800
|
|
9 0.388057 0.16231900
|
|
10 0.191191 0.07211900
|
|
11 0.093358 0.02368900
|
|
D 11
|
|
1 177.900125 -0.00005300
|
|
2 57.372112 -0.00885000
|
|
3 29.881432 -0.04191600
|
|
4 13.971757 -0.10469100
|
|
5 6.841152 -0.21946400
|
|
6 3.379983 -0.28371200
|
|
7 1.651827 -0.12212700
|
|
8 0.799251 0.19012300
|
|
9 0.388057 0.37659800
|
|
10 0.191191 0.29512200
|
|
11 0.093358 0.17825200
|
|
D 1
|
|
1 0.093358 1.00000000
|
|
D 1
|
|
1 0.045000 1.00000000
|
|
F 1
|
|
1 0.650562 1.00000000
|
|
F 1
|
|
1 2.317543 1.00000000
|
|
S 1
|
|
1 1.099912 1.00000000
|
|
S 1
|
|
1 4.266474 1.00000000
|
|
P 1
|
|
1 1.398024 1.00000000
|
|
P 1
|
|
1 6.294441 1.00000000
|
|
D 1
|
|
1 1.406397 1.00000000
|
|
D 1
|
|
1 3.410393 1.00000000
|
|
F 1
|
|
1 6.722827 1.00000000
|
|
|
|
COPPER
|
|
S 13
|
|
1 104.471138 0.00074100
|
|
2 55.955221 -0.01395300
|
|
3 30.553953 0.10526600
|
|
4 16.942394 -0.12939900
|
|
5 9.452707 -0.36273800
|
|
6 5.174537 0.01326600
|
|
7 2.779171 0.48928800
|
|
8 1.441817 0.56208800
|
|
9 0.710674 0.19004700
|
|
10 0.241540 0.00563500
|
|
11 0.129621 -0.00058200
|
|
12 0.059229 -0.00002400
|
|
13 0.027110 0.00003000
|
|
S 13
|
|
1 104.471138 -0.00013300
|
|
2 55.955221 0.00299900
|
|
3 30.553953 -0.02431000
|
|
4 16.942394 0.03198600
|
|
5 9.452707 0.08914900
|
|
6 5.174537 -0.01075000
|
|
7 2.779171 -0.12822400
|
|
8 1.441817 -0.21572000
|
|
9 0.710674 -0.14955900
|
|
10 0.241540 0.14291700
|
|
11 0.129621 0.44630700
|
|
12 0.059229 0.48464300
|
|
13 0.027110 0.09306900
|
|
S 13
|
|
1 104.471138 0.00021000
|
|
2 55.955221 0.00380600
|
|
3 30.553953 -0.04731200
|
|
4 16.942394 0.05995700
|
|
5 9.452707 0.25064200
|
|
6 5.174537 -0.11910200
|
|
7 2.779171 -0.31406900
|
|
8 1.441817 -0.68930000
|
|
9 0.710674 0.40305000
|
|
10 0.241540 1.27044000
|
|
11 0.129621 -0.02902900
|
|
12 0.059229 -0.62215700
|
|
13 0.027110 -0.44207400
|
|
S 1
|
|
1 0.027110 1.00000000
|
|
S 1
|
|
1 0.013000 1.00000000
|
|
P 13
|
|
1 159.152840 0.00002600
|
|
2 83.322776 -0.00040200
|
|
3 44.840311 0.00740500
|
|
4 25.020360 -0.03071400
|
|
5 13.610016 -0.07434800
|
|
6 7.761318 0.04343000
|
|
7 4.303947 0.28970300
|
|
8 2.290080 0.41346700
|
|
9 1.202173 0.30376200
|
|
10 0.607647 0.09349400
|
|
11 0.257656 0.00666300
|
|
12 0.090897 0.00056700
|
|
13 0.041925 0.00017600
|
|
P 13
|
|
1 159.152840 0.00003400
|
|
2 83.322776 -0.00012900
|
|
3 44.840311 -0.00080200
|
|
4 25.020360 0.00474700
|
|
5 13.610016 0.01859500
|
|
6 7.761318 -0.01769200
|
|
7 4.303947 -0.05261400
|
|
8 2.290080 -0.11034900
|
|
9 1.202173 -0.05470100
|
|
10 0.607647 -0.02665500
|
|
11 0.257656 0.33588000
|
|
12 0.090897 0.50947800
|
|
13 0.041925 0.30255900
|
|
P 13
|
|
1 159.152840 -0.00022800
|
|
2 83.322776 0.00141400
|
|
3 44.840311 -0.01029000
|
|
4 25.020360 0.04389600
|
|
5 13.610016 0.05286500
|
|
6 7.761318 -0.05656500
|
|
7 4.303947 -0.48071500
|
|
8 2.290080 -0.31598400
|
|
9 1.202173 0.07567900
|
|
10 0.607647 1.06074700
|
|
11 0.257656 -0.00806100
|
|
12 0.090897 -0.70160100
|
|
13 0.041925 0.00694100
|
|
P 1
|
|
1 0.041925 1.00000000
|
|
P 1
|
|
1 0.020000 1.00000000
|
|
D 11
|
|
1 226.693527 0.00001500
|
|
2 73.010278 0.00410800
|
|
3 38.536518 0.02822300
|
|
4 18.726700 0.06932300
|
|
5 9.155485 0.15604500
|
|
6 4.540884 0.25123800
|
|
7 2.241175 0.29746300
|
|
8 1.085869 0.27498100
|
|
9 0.510612 0.19309800
|
|
10 0.229608 0.08639300
|
|
11 0.095781 0.01464500
|
|
D 11
|
|
1 226.693527 -0.00001300
|
|
2 73.010278 -0.00525200
|
|
3 38.536518 -0.03498200
|
|
4 18.726700 -0.08895000
|
|
5 9.155485 -0.20719400
|
|
6 4.540884 -0.30259700
|
|
7 2.241175 -0.17932700
|
|
8 1.085869 0.16906900
|
|
9 0.510612 0.40590400
|
|
10 0.229608 0.34187100
|
|
11 0.095781 0.11708000
|
|
D 1
|
|
1 0.095781 1.00000000
|
|
D 1
|
|
1 0.045000 1.00000000
|
|
F 1
|
|
1 0.771675 1.00000000
|
|
F 1
|
|
1 2.739578 1.00000000
|
|
S 1
|
|
1 1.218913 1.00000000
|
|
S 1
|
|
1 4.750059 1.00000000
|
|
P 1
|
|
1 1.551117 1.00000000
|
|
P 1
|
|
1 6.973554 1.00000000
|
|
D 1
|
|
1 1.873424 1.00000000
|
|
D 1
|
|
1 4.248371 1.00000000
|
|
F 1
|
|
1 6.750816 1.00000000
|
|
|
|
ZINC
|
|
S 13
|
|
1 114.485022 0.00042900
|
|
2 61.996430 -0.01933900
|
|
3 40.117132 0.08625400
|
|
4 20.119649 -0.08895500
|
|
5 10.171676 -0.40267100
|
|
6 5.601641 0.06730400
|
|
7 2.864122 0.47921500
|
|
8 1.592779 0.50396000
|
|
9 0.826525 0.22208800
|
|
10 0.263975 0.01220300
|
|
11 0.145302 -0.00430000
|
|
12 0.068195 0.00124300
|
|
13 0.031465 -0.00026700
|
|
S 13
|
|
1 114.485022 -0.00010900
|
|
2 61.996430 0.00445900
|
|
3 40.117132 -0.02006700
|
|
4 20.119649 0.02233800
|
|
5 10.171676 0.09669800
|
|
6 5.601641 -0.02196600
|
|
7 2.864122 -0.12876800
|
|
8 1.592779 -0.18170600
|
|
9 0.826525 -0.16231100
|
|
10 0.263975 0.11626400
|
|
11 0.145302 0.41131400
|
|
12 0.068195 0.49425700
|
|
13 0.031465 0.13810300
|
|
S 13
|
|
1 114.485022 0.00066600
|
|
2 61.996430 0.00626900
|
|
3 40.117132 -0.04660300
|
|
4 20.119649 0.05039900
|
|
5 10.171676 0.36349300
|
|
6 5.601641 -0.24284000
|
|
7 2.864122 -0.38228100
|
|
8 1.592779 -0.86156700
|
|
9 0.826525 0.70607700
|
|
10 0.263975 1.49500100
|
|
11 0.145302 -0.45399400
|
|
12 0.068195 -0.59782200
|
|
13 0.031465 -0.25611700
|
|
S 1
|
|
1 0.031465 1.00000000
|
|
S 1
|
|
1 0.015000 1.00000000
|
|
P 13
|
|
1 158.770986 -0.00015300
|
|
2 75.802876 0.00189300
|
|
3 44.547824 0.01046100
|
|
4 31.445269 -0.04514100
|
|
5 13.080125 -0.08420100
|
|
6 7.788616 0.10497300
|
|
7 4.195040 0.30771400
|
|
8 2.362276 0.36856300
|
|
9 1.302584 0.28633600
|
|
10 0.660704 0.09515600
|
|
11 0.249042 0.00585100
|
|
12 0.091781 -0.00003400
|
|
13 0.048931 0.00025200
|
|
P 13
|
|
1 158.770986 0.00005300
|
|
2 75.802876 -0.00057100
|
|
3 44.547824 -0.00107300
|
|
4 31.445269 0.00746300
|
|
5 13.080125 0.01867600
|
|
6 7.788616 -0.02809000
|
|
7 4.195040 -0.05443800
|
|
8 2.362276 -0.09374400
|
|
9 1.302584 -0.05416900
|
|
10 0.660704 -0.00797200
|
|
11 0.249042 0.35619800
|
|
12 0.091781 0.41239900
|
|
13 0.048931 0.36132100
|
|
P 13
|
|
1 158.770986 -0.00017000
|
|
2 75.802876 0.00060400
|
|
3 44.547824 -0.01998700
|
|
4 31.445269 0.06115300
|
|
5 13.080125 0.06731700
|
|
6 7.788616 -0.13921100
|
|
7 4.195040 -0.52704100
|
|
8 2.362276 -0.17619400
|
|
9 1.302584 0.03712900
|
|
10 0.660704 1.07932200
|
|
11 0.249042 -0.05014900
|
|
12 0.091781 -0.68897100
|
|
13 0.048931 0.03733100
|
|
P 1
|
|
1 0.048931 1.00000000
|
|
P 1
|
|
1 0.024000 1.00000000
|
|
D 11
|
|
1 270.014061 -0.00001600
|
|
2 100.161579 0.00069600
|
|
3 43.530609 0.01353600
|
|
4 21.262419 0.06935000
|
|
5 10.577821 0.14955900
|
|
6 5.343620 0.23958800
|
|
7 2.704857 0.28674400
|
|
8 1.353018 0.27145900
|
|
9 0.660873 0.20242600
|
|
10 0.309149 0.10330700
|
|
11 0.133879 0.02321100
|
|
D 11
|
|
1 270.014061 0.00001300
|
|
2 100.161579 -0.00088900
|
|
3 43.530609 -0.01864000
|
|
4 21.262419 -0.09464600
|
|
5 10.577821 -0.21565900
|
|
6 5.343620 -0.32246900
|
|
7 2.704857 -0.19752900
|
|
8 1.353018 0.16444800
|
|
9 0.660873 0.41001700
|
|
10 0.309149 0.32783800
|
|
11 0.133879 0.10574900
|
|
D 1
|
|
1 0.133879 1.00000000
|
|
D 1
|
|
1 0.060000 1.00000000
|
|
F 1
|
|
1 0.893402 1.00000000
|
|
F 1
|
|
1 3.171936 1.00000000
|
|
S 1
|
|
1 1.375940 1.00000000
|
|
S 1
|
|
1 5.098898 1.00000000
|
|
P 1
|
|
1 1.706665 1.00000000
|
|
P 1
|
|
1 7.892989 1.00000000
|
|
D 1
|
|
1 2.029918 1.00000000
|
|
D 1
|
|
1 4.655140 1.00000000
|
|
F 1
|
|
1 8.867564 1.00000000
|
|
|
|
$END
|