mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
553 lines
7.7 KiB
Plaintext
553 lines
7.7 KiB
Plaintext
H GEN 0 0
|
|
3
|
|
1.00000000 1 4.47692410
|
|
4.47692410 3 2.97636451
|
|
-4.32112340 2 3.01841596
|
|
|
|
He GEN 0 0
|
|
3
|
|
2.00000000 1 9.84368811
|
|
19.68737622 3 10.94516233
|
|
-17.20570338 2 12.03715264
|
|
|
|
Li GEN 2 1
|
|
3
|
|
1.00000000 1 5.41040609
|
|
5.41040609 3 2.70520138
|
|
-4.60151975 2 2.07005488
|
|
1
|
|
7.09172172 2 1.34319829
|
|
|
|
Be GEN 2 1
|
|
3
|
|
2.00000000 1 4.58686001
|
|
9.17372003 3 2.29371778
|
|
-8.12599146 2 2.10401964
|
|
1
|
|
14.90499810 2 2.71723988
|
|
|
|
B GEN 2 1
|
|
3
|
|
3.00000000 1 5.40423964
|
|
16.21271892 3 5.71678458
|
|
-11.86640633 2 4.48974455
|
|
1
|
|
15.49737620 2 3.43781634
|
|
|
|
C GEN 2 1
|
|
3
|
|
4.00000000 1 8.35973821
|
|
33.43895285 3 4.48361888
|
|
-19.17537323 2 3.93831258
|
|
1
|
|
22.55164191 2 5.02991637
|
|
|
|
N GEN 2 1
|
|
3
|
|
5.00000000 1 9.23501007
|
|
46.17505034 3 7.66830008
|
|
-30.18893534 2 7.34486070
|
|
1
|
|
31.69720409 2 6.99536540
|
|
|
|
O GEN 2 1
|
|
3
|
|
6.00000000 1 9.29793903
|
|
55.78763416 3 8.86492204
|
|
-38.81978498 2 8.62925665
|
|
1
|
|
38.41914135 2 8.71924452
|
|
|
|
F GEN 2 1
|
|
3
|
|
7.00000000 1 11.39210685
|
|
79.74474797 3 10.74911370
|
|
-49.45159098 2 10.45120693
|
|
1
|
|
50.25646328 2 11.30345826
|
|
|
|
Ne GEN 2 1
|
|
3
|
|
8.00000000 1 10.74945199
|
|
85.99561593 3 10.19801460
|
|
-56.79004456 2 10.18694048
|
|
1
|
|
55.11144535 2 12.85042963
|
|
|
|
Na GEN 10 2
|
|
3
|
|
1.00000000 1 5.35838717
|
|
5.35838717 3 3.67918975
|
|
-2.07764789 2 1.60507673
|
|
1
|
|
10.69640234 2 1.32389367
|
|
1
|
|
10.11238853 2 1.14052020
|
|
|
|
Mg GEN 10 2
|
|
3
|
|
2.00000000 1 4.48537898
|
|
8.97075796 3 2.24268949
|
|
-7.72153408 2 1.59710474
|
|
1
|
|
15.07848048 2 1.57188656
|
|
1
|
|
12.37888383 2 1.42757357
|
|
|
|
Al GEN 10 2
|
|
3
|
|
3.00000000 1 3.07301275
|
|
9.21903825 3 9.97055633
|
|
-9.65888637 2 2.64134660
|
|
1
|
|
17.16680112 2 1.87284747
|
|
1
|
|
14.22120694 2 1.79397208
|
|
|
|
Si GEN 10 2
|
|
3
|
|
4.00000000 1 1.80721061
|
|
7.22884246 3 9.99633089
|
|
-13.06725590 2 2.50043232
|
|
1
|
|
21.20531613 2 2.26686403
|
|
1
|
|
15.43693603 2 2.11659661
|
|
|
|
P GEN 10 2
|
|
3
|
|
5.00000000 1 2.02622810
|
|
10.13114051 3 9.95970113
|
|
-14.94375088 2 2.74841795
|
|
1
|
|
23.62479480 2 2.60470698
|
|
1
|
|
18.18547203 2 2.54957900
|
|
|
|
S GEN 10 2
|
|
3
|
|
6.00000000 1 2.42178462
|
|
14.53070769 3 6.74148698
|
|
-17.52965289 2 3.06094751
|
|
1
|
|
25.99260928 2 2.94272173
|
|
1
|
|
18.93356489 2 2.84566981
|
|
|
|
Cl GEN 10 2
|
|
3
|
|
7.00000000 1 2.41079533
|
|
16.87556731 3 5.29139158
|
|
-18.80917558 2 2.91105513
|
|
1
|
|
28.59107316 2 3.34528827
|
|
1
|
|
19.37583724 2 3.12408551
|
|
|
|
Ar GEN 10 2
|
|
3
|
|
8.00000000 1 3.09403094
|
|
24.75224749 3 6.53700323
|
|
-20.38446872 2 3.35769859
|
|
1
|
|
30.67006675 2 3.68203169
|
|
1
|
|
20.84338017 2 3.45735664
|
|
|
|
K GEN 10 2
|
|
3
|
|
9.00000000 1 1.61692238
|
|
14.55230143 3 2.94781323
|
|
-28.90972088 2 2.34518380
|
|
1
|
|
85.63621269 2 6.20715645
|
|
1
|
|
30.81028404 2 4.43761067
|
|
|
|
Ca GEN 10 2
|
|
3
|
|
10.00000000 1 1.83448200
|
|
18.34481997 3 2.93139337
|
|
-33.15102838 2 2.50808985
|
|
1
|
|
90.63863403 2 6.91765747
|
|
1
|
|
31.99145044 2 4.89613174
|
|
|
|
Sc GEN 10 2
|
|
3
|
|
11.00000000 1 1.64916555
|
|
18.14082106 3 3.06833288
|
|
-35.19310566 2 2.41985389
|
|
1
|
|
97.62913482 2 7.60319353
|
|
1
|
|
33.97033635 2 5.31121835
|
|
|
|
Ti GEN 10 2
|
|
3
|
|
12.00000000 1 1.85755224
|
|
22.29062683 3 3.30638246
|
|
-41.26280518 2 2.70879079
|
|
1
|
|
96.94231089 2 8.03040157
|
|
1
|
|
38.01641313 2 5.93291405
|
|
|
|
V GEN 10 2
|
|
3
|
|
13.00000000 1 2.16361754
|
|
28.12702797 3 4.07901780
|
|
-48.27656329 2 3.21436396
|
|
1
|
|
96.23226580 2 8.44326050
|
|
1
|
|
41.58043539 2 6.53136059
|
|
|
|
Cr GEN 10 2
|
|
3
|
|
14.00000000 1 2.94337662
|
|
41.20727267 3 3.40750349
|
|
-55.51413840 2 3.33587110
|
|
1
|
|
103.26274052 2 9.14231779
|
|
1
|
|
45.80124572 2 7.21220771
|
|
|
|
Mn GEN 10 2
|
|
3
|
|
15.00000000 1 3.29524605
|
|
49.42869068 3 3.61599152
|
|
-61.66925169 2 3.57405761
|
|
1
|
|
112.85037953 2 9.99154195
|
|
1
|
|
49.18832867 2 7.80925218
|
|
|
|
Fe GEN 10 2
|
|
3
|
|
16.00000000 1 3.72075632
|
|
59.53210107 3 3.92321272
|
|
-68.75847841 2 3.89595440
|
|
1
|
|
112.92561163 2 10.42343546
|
|
1
|
|
52.55882759 2 8.41664076
|
|
|
|
Co GEN 10 2
|
|
3
|
|
17.00000000 1 4.18819322
|
|
71.19928469 3 4.42968808
|
|
-77.65278252 2 4.39800669
|
|
1
|
|
113.90484511 2 10.86075441
|
|
1
|
|
56.10698766 2 9.05202771
|
|
|
|
Ni GEN 10 2
|
|
3
|
|
18.00000000 1 4.22878924
|
|
76.11820629 3 4.46202418
|
|
-82.85330412 2 4.44960456
|
|
1
|
|
120.84003628 2 11.62700064
|
|
1
|
|
58.54148726 2 9.57327085
|
|
|
|
Cu GEN 10 2
|
|
3
|
|
19.00000000 1 6.25149628
|
|
118.77842940 3 6.72725326
|
|
-105.89982403 2 6.61024592
|
|
1
|
|
127.35069424 2 12.36568715
|
|
1
|
|
71.22984900 2 11.16072939
|
|
|
|
Zn GEN 10 2
|
|
3
|
|
20.00000000 1 5.25282726
|
|
105.05654526 3 5.85433298
|
|
-105.08806248 2 5.80452897
|
|
1
|
|
123.87006927 2 12.52174964
|
|
1
|
|
72.33499364 2 11.56019052
|
|
|
|
Ga GEN 28 3
|
|
3
|
|
3.00000000 1 1.22544253
|
|
3.67632759 3 5.71065133
|
|
-11.23828733 2 1.33931968
|
|
1
|
|
57.88512249 2 2.48772664
|
|
1
|
|
43.67871044 2 2.12489462
|
|
1
|
|
17.97137628 2 1.27124173
|
|
|
|
Ge GEN 28 3
|
|
3
|
|
4.00000000 1 1.88492329
|
|
7.53969315 3 9.98137268
|
|
-13.13622589 2 1.98008364
|
|
1
|
|
61.26369269 2 3.03315885
|
|
1
|
|
55.52495744 2 2.76564031
|
|
1
|
|
23.49168485 2 1.66026543
|
|
|
|
As GEN 28 3
|
|
3
|
|
5.00000000 1 1.21796059
|
|
6.08980295 3 9.96302171
|
|
-14.92625816 2 1.86158567
|
|
1
|
|
73.75553709 2 3.54546456
|
|
1
|
|
68.03580909 2 3.28664249
|
|
1
|
|
23.32540737 2 1.95862616
|
|
|
|
Se GEN 28 3
|
|
3
|
|
6.00000000 1 1.73494732
|
|
10.40968393 3 6.91632737
|
|
-17.83199463 2 3.10551681
|
|
1
|
|
85.94238004 2 4.67503354
|
|
1
|
|
78.84838432 2 4.34256579
|
|
1
|
|
30.92151589 2 2.61905005
|
|
|
|
Br GEN 28 3
|
|
3
|
|
7.00000000 1 1.86793881
|
|
13.07557164 3 5.30536536
|
|
-18.79056037 2 3.32134623
|
|
1
|
|
88.58537968 2 5.17694821
|
|
1
|
|
79.43718432 2 4.80714881
|
|
1
|
|
29.35463757 2 3.03534088
|
|
|
|
Kr GEN 28 3
|
|
3
|
|
8.00000000 1 1.72397711
|
|
13.79181690 3 6.70510242
|
|
-22.77215308 2 2.75463922
|
|
1
|
|
92.78570269 2 4.85045356
|
|
1
|
|
80.37767796 2 4.52350391
|
|
1
|
|
31.36172413 2 3.04556109
|
|
|
|
Rb GEN 28 3
|
|
3
|
|
9.00000000 1 1.93326235
|
|
17.39936111 3 3.14473834
|
|
-26.53731001 2 2.67367304
|
|
1
|
|
85.71767228 2 5.15576814
|
|
1
|
|
48.02236719 2 4.13480924
|
|
1
|
|
32.98704385 2 3.52393676
|
|
|
|
Sr GEN 28 3
|
|
3
|
|
10.00000000 1 1.51098327
|
|
15.10983267 3 4.08312080
|
|
-26.67485196 2 2.20539101
|
|
1
|
|
91.10888571 2 4.83388773
|
|
1
|
|
51.70644278 2 3.81526734
|
|
1
|
|
31.98712514 2 3.20797541
|
|
|
|
In GEN 46 3
|
|
3
|
|
3.00000000 1 0.84508372
|
|
2.53525117 3 5.66019931
|
|
-7.66579852 2 0.85764327
|
|
1
|
|
58.16918845 2 1.87837596
|
|
1
|
|
43.63891951 2 1.51547534
|
|
1
|
|
17.93363847 2 0.83917399
|
|
|
|
Sn GEN 46 3
|
|
3
|
|
4.00000000 1 0.61334103
|
|
2.45336413 3 5.67826592
|
|
-9.33070594 2 0.86945138
|
|
1
|
|
58.04190484 2 2.01380769
|
|
1
|
|
43.68447157 2 1.63883815
|
|
1
|
|
17.95660523 2 0.92346533
|
|
|
|
Sb GEN 46 3
|
|
3
|
|
5.00000000 1 0.74773404
|
|
3.73867018 3 5.79307847
|
|
-13.88202267 2 1.07909250
|
|
1
|
|
57.56076138 2 2.04356327
|
|
1
|
|
43.88817098 2 1.70062095
|
|
1
|
|
17.82275877 2 1.00414410
|
|
|
|
Te GEN 46 3
|
|
3
|
|
6.00000000 1 1.28872858
|
|
7.73237146 3 5.81046154
|
|
-13.65642757 2 1.55436985
|
|
1
|
|
57.52907325 2 2.39157624
|
|
1
|
|
43.70165092 2 1.96781367
|
|
1
|
|
18.64325026 2 1.13849722
|
|
|
|
I GEN 46 3
|
|
3
|
|
7.00000000 1 1.01780923
|
|
7.12466460 3 3.60136147
|
|
-29.18419372 2 1.68345378
|
|
1
|
|
108.68417388 2 2.80278521
|
|
1
|
|
99.35380694 2 2.51494051
|
|
1
|
|
41.32653157 2 1.56672279
|
|
|
|
Xe GEN 46 3
|
|
3
|
|
8.00000000 1 1.22029027
|
|
9.76232213 3 5.14625292
|
|
-32.16318995 2 2.10563577
|
|
1
|
|
110.93633943 2 3.20320603
|
|
1
|
|
99.49007680 2 2.86062806
|
|
1
|
|
41.81892440 2 1.74523568
|
|
|
|
Cs GEN 46 3
|
|
3
|
|
9.00000000 1 1.42083294
|
|
12.78749648 3 3.04497432
|
|
-21.48605417 2 3.27432859
|
|
1
|
|
87.71882150 2 4.74273103
|
|
1
|
|
50.11684516 2 3.50080269
|
|
1
|
|
34.28999477 2 2.05168748
|
|
|
|
Ba GEN 46 3
|
|
3
|
|
10.00000000 1 1.75114866
|
|
17.51148658 3 7.10519292
|
|
-27.30238921 2 1.92434265
|
|
1
|
|
86.12190858 2 2.79769987
|
|
1
|
|
52.48439280 2 2.16940023
|
|
1
|
|
41.96330733 2 1.76672762
|
|
|
|
Tl GEN 78 4
|
|
3
|
|
3.00000000 1 1.34540299
|
|
4.03620897 3 1.80622564
|
|
-21.68751419 2 0.88272932
|
|
1
|
|
91.69120822 2 1.55008480
|
|
1
|
|
85.52036047 2 1.34656124
|
|
1
|
|
62.00124014 2 0.92193030
|
|
1
|
|
45.59483689 2 0.95782546
|
|
|
|
Pb GEN 78 4
|
|
3
|
|
4.00000000 1 1.33905502
|
|
5.35622008 3 3.57680327
|
|
-25.11165802 2 1.08584447
|
|
1
|
|
121.69447681 2 1.89957262
|
|
1
|
|
114.36466627 2 1.64009233
|
|
1
|
|
49.32959048 2 0.93051806
|
|
1
|
|
45.59434323 2 1.07638351
|
|
|
|
Bi GEN 78 4
|
|
3
|
|
5.00000000 1 1.32337887
|
|
6.61689433 3 3.57500194
|
|
-25.11872438 2 1.26988106
|
|
1
|
|
121.69346942 2 2.17897203
|
|
1
|
|
114.36404033 2 1.85248885
|
|
1
|
|
59.32816833 2 1.10815262
|
|
1
|
|
55.59430794 2 1.13749297
|
|
|
|
Po GEN 78 4
|
|
3
|
|
6.00000000 1 1.12915012
|
|
6.77490072 3 3.57645639
|
|
-27.15687722 2 1.43566151
|
|
1
|
|
123.68767392 2 2.45166968
|
|
1
|
|
116.36047985 2 2.06261668
|
|
1
|
|
81.32822758 2 1.28212112
|
|
1
|
|
80.59441478 2 1.32883356
|
|
|
|
At GEN 78 4
|
|
3
|
|
7.00000000 1 1.03089969
|
|
7.21629781 3 3.69262441
|
|
-29.19452905 2 1.45693225
|
|
1
|
|
128.68209352 2 2.56609159
|
|
1
|
|
119.35613288 2 2.15280178
|
|
1
|
|
80.33152157 2 1.37630746
|
|
1
|
|
80.58962589 2 1.47835294
|
|
|
|
Rn GEN 78 4
|
|
3
|
|
8.00000000 1 1.09138091
|
|
8.73104728 3 3.03187023
|
|
-29.28994938 2 1.65026568
|
|
1
|
|
128.63606138 2 2.92260183
|
|
1
|
|
119.39674828 2 2.42144059
|
|
1
|
|
80.33096401 2 1.49781359
|
|
1
|
|
80.58961959 2 1.47976575
|
|
|