mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 20:23:40 +02:00
434 lines
8.5 KiB
Plaintext
434 lines
8.5 KiB
Plaintext
H GEN 0 1
|
|
3
|
|
1.00000000000000 1 21.24359508259891
|
|
21.24359508259891 3 21.24359508259891
|
|
-10.85192405303825 2 21.77696655044365
|
|
1
|
|
0.00000000000000 2 1.000000000000000
|
|
|
|
He GEN 0 1
|
|
3
|
|
2.000000 1 32.000000
|
|
64.00000 3 32.000000
|
|
-27.70084 2 33.713355
|
|
1
|
|
0.000000 2 1.0000000
|
|
|
|
Li GEN 2 1
|
|
3
|
|
1.000 1 15.0000000000000
|
|
15.0000000000000 3 15.0479971422127
|
|
-1.24272969818004 2 1.80605426846072
|
|
1
|
|
6.75286789026804 2 1.33024777689591
|
|
|
|
Be GEN 2 1
|
|
4
|
|
2 1 17.94900205362972
|
|
35.89800410725944 3 24.13200289331664
|
|
-12.77499846818315 2 20.13800265282147
|
|
-2.96001382478467 2 4.333170937885760
|
|
1
|
|
12.66391859014478 2 2.487403700772570
|
|
|
|
B GEN 2 1
|
|
3
|
|
3.00000 1 31.49298
|
|
94.47895 3 22.56509
|
|
-9.74800 2 8.64669
|
|
1
|
|
20.74800 2 4.06246
|
|
|
|
C GEN 2 1
|
|
3
|
|
4.00000 1 14.43502
|
|
57.74008 3 8.39889
|
|
-25.81955 2 7.38188
|
|
1
|
|
52.13345 2 7.76079
|
|
|
|
N GEN 2 1
|
|
6
|
|
3.25000 1 12.91881
|
|
1.75000 1 9.22825
|
|
41.98612 3 12.96581
|
|
16.14945 3 8.05477
|
|
-26.09522 2 12.54876
|
|
-10.32626 2 7.53360
|
|
2
|
|
34.77692 2 9.41609
|
|
15.20330 2 8.16694
|
|
|
|
O GEN 2 1
|
|
3
|
|
6.000000 1 12.30997
|
|
73.85984 3 14.76962
|
|
-47.87600 2 13.71419
|
|
1
|
|
85.86406 2 13.65512
|
|
|
|
F GEN 2 1
|
|
3
|
|
7.0 1 12.08758490486192
|
|
84.61309433403344 3 12.83806306400466
|
|
-53.02751706539332 2 12.31234562699041
|
|
1
|
|
78.90177172847011 2 14.78076492090162
|
|
|
|
Ne GEN 2 1
|
|
3
|
|
8.000 1 14.79351199705315
|
|
118.34809597642520 3 16.58203947626090
|
|
-70.27885884380557 2 16.08073529218220
|
|
1
|
|
81.62205749824426 2 16.55441468334002
|
|
|
|
Na GEN 10 2
|
|
3
|
|
1.000000 1 4.311678
|
|
4.311678 3 1.925689
|
|
-2.083137 2 1.549498
|
|
2
|
|
6.234064 2 5.377666
|
|
9.075931 2 1.408414
|
|
2
|
|
3.232724 2 1.379949
|
|
2.494079 2 0.862453
|
|
|
|
Mg GEN 10 2
|
|
3
|
|
2.000000 1 6.048538
|
|
12.097075 3 2.796989
|
|
-17.108313 2 2.547408
|
|
2
|
|
6.428631 2 5.936017
|
|
14.195491 2 1.592891
|
|
2
|
|
3.315069 2 1.583969
|
|
4.403025 2 1.077297
|
|
|
|
Al GEN 10 2
|
|
3
|
|
3.000000 1 5.073893
|
|
15.221680 3 8.607001
|
|
-11.165685 2 3.027490
|
|
2
|
|
14.879513 2 7.863954
|
|
20.746863 2 2.061358
|
|
2
|
|
7.786227 2 3.125175
|
|
7.109015 2 1.414930
|
|
|
|
Si GEN 10 2
|
|
3
|
|
4.000000 1 5.168316
|
|
20.673264 3 8.861690
|
|
-14.818174 2 3.933474
|
|
2
|
|
14.832760 2 9.447023
|
|
26.349664 2 2.553812
|
|
2
|
|
7.621400 2 3.660001
|
|
10.331583 2 1.903653
|
|
|
|
P GEN 10 2
|
|
3
|
|
5.000000 1 5.872694
|
|
29.363469 3 9.891298
|
|
-17.011136 2 4.692469
|
|
2
|
|
15.259383 2 12.091334
|
|
31.707918 2 3.044535
|
|
2
|
|
7.747190 2 4.310884
|
|
13.932528 2 2.426903
|
|
|
|
S GEN 10 2
|
|
3
|
|
6.000000 1 6.151144
|
|
36.906864 3 11.561575
|
|
-19.819533 2 5.390961
|
|
2
|
|
15.925748 2 16.117687
|
|
38.515895 2 3.608629
|
|
2
|
|
8.062221 2 6.228956
|
|
18.737525 2 2.978074
|
|
|
|
Cl GEN 10 2
|
|
3
|
|
7.000000 1 7.944352
|
|
55.610463 3 12.801261
|
|
-22.860784 2 6.296744
|
|
2
|
|
15.839234 2 17.908432
|
|
44.469504 2 4.159880
|
|
2
|
|
8.321946 2 7.931763
|
|
24.044745 2 3.610412
|
|
|
|
Ar GEN 10 2
|
|
3
|
|
8.000000 1 8.317181
|
|
66.537451 3 13.124648
|
|
-24.100393 2 6.503132
|
|
2
|
|
18.910152 2 27.068139
|
|
53.040012 2 4.801263
|
|
2
|
|
8.015534 2 11.135735
|
|
28.220208 2 4.126631
|
|
|
|
K GEN 10 2
|
|
4
|
|
9.000 1 7.27386331637373
|
|
65.46476984736357 3 11.1729834540799
|
|
-10.84433558416271 2 7.70617523948938
|
|
-15.96316084113368 2 5.62491694962345
|
|
2
|
|
11.86687269408012 2 11.4425076498453
|
|
90.07677060151201 2 6.53712447768095
|
|
2
|
|
11.53420167311457 2 9.63121897030662
|
|
27.72023517356577 2 4.50881062128081
|
|
|
|
Ca GEN 10 2
|
|
4
|
|
10.000 1 7.041331745291820
|
|
70.41331745291820 3 14.01444871170631
|
|
-92.87298019372959 2 13.76936244330539
|
|
-5.753568238854550 2 4.717259669813990
|
|
2
|
|
149.3026232361631 2 11.24016734279034
|
|
23.75932943609596 2 5.353611600469730
|
|
2
|
|
99.20411436357747 2 13.06654848325639
|
|
13.45216129084917 2 4.027484971490170
|
|
|
|
Sc GEN 10 2
|
|
4
|
|
11.00000000 1 16.02394388
|
|
176.26338271 3 14.08647403
|
|
-83.68149599 2 11.93985121
|
|
0.43282764 2 3.69440111
|
|
2
|
|
153.96530175 2 11.49466541
|
|
14.93675657 2 5.01031394
|
|
2
|
|
97.21725690 2 11.45126730
|
|
10.81704018 2 4.76798446
|
|
|
|
Ti GEN 10 2
|
|
4
|
|
12.00000000 1 18.41366202
|
|
220.96394426 3 15.92292414
|
|
-94.29025824 2 13.65000623
|
|
0.09791142 2 5.09555210
|
|
2
|
|
173.94657235 2 12.70580613
|
|
18.83768333 2 6.11178551
|
|
2
|
|
111.45672882 2 12.64091929
|
|
11.17702682 2 5.35437415
|
|
|
|
V GEN 10 2
|
|
4
|
|
13.00000000 1 20.32168914
|
|
264.18195885 3 19.59698040
|
|
-115.29293208 2 17.33147348
|
|
-0.66288726 2 5.12320657
|
|
2
|
|
195.56713891 2 15.12502150
|
|
22.88642834 2 6.29898914
|
|
2
|
|
126.42119500 2 15.93855113
|
|
16.03597127 2 5.74006266
|
|
|
|
Cr GEN 10 2
|
|
4
|
|
14.00000000 1 18.28091074
|
|
255.93275041 3 17.09800655
|
|
-132.01826317 2 16.72267276
|
|
-0.77388761 2 5.02865105
|
|
2
|
|
219.48146209 2 16.90078760
|
|
28.07933176 2 7.33662150
|
|
2
|
|
139.98396871 2 17.31974516
|
|
19.54835786 2 6.92409757
|
|
|
|
Mn GEN 10 2
|
|
4
|
|
15.00000000 1 21.91937433
|
|
328.79061500 3 21.35527127
|
|
-162.05172805 2 21.27162653
|
|
-1.82694272 2 7.93913962
|
|
2
|
|
244.66870492 2 18.92044965
|
|
33.54162717 2 8.32764757
|
|
2
|
|
162.35033685 2 20.17347020
|
|
24.17956695 2 7.80047874
|
|
|
|
Fe GEN 10 2
|
|
4
|
|
16.00000000 1 23.22091713
|
|
371.53467417 3 23.54714679
|
|
-181.22603445 2 23.47256344
|
|
-2.37305236 2 9.85238815
|
|
2
|
|
277.50032547 2 22.21062697
|
|
46.20495585 2 9.51515800
|
|
2
|
|
194.99875056 2 24.57000871
|
|
31.67945132 2 8.86648776
|
|
|
|
Co GEN 10 2
|
|
4
|
|
17.00000000 1 25.00124115
|
|
425.02109971 3 22.83490096
|
|
-195.48211282 2 23.47468155
|
|
-2.81572866 2 10.33794825
|
|
2
|
|
271.77708486 2 23.41427030
|
|
54.26461121 2 10.76931694
|
|
2
|
|
201.53430745 2 25.47446316
|
|
38.99231927 2 10.68404901
|
|
|
|
Ni GEN 10 2
|
|
4
|
|
18.000 1 2.82630001015327e+01
|
|
508.7340018275886 3 2.69360254587070e+01
|
|
-2.20099999296390e+02 2 2.70860075292970e+01
|
|
-2.13493270999809e+00 2 1.22130001295874e+01
|
|
2
|
|
3.21240002430625e+02 2 2.64320193944270e+01
|
|
6.03470084610628e+01 2 1.17489696842121e+01
|
|
2
|
|
2.36539998999428e+02 2 2.94929998193907e+01
|
|
4.43969887908906e+01 2 1.15569831458722e+01
|
|
|
|
Cu GEN 10 2
|
|
4
|
|
19.00000000 1 31.53811263
|
|
599.22413997 3 31.06925531
|
|
-244.68915484 2 30.59035868
|
|
-1.29349525 2 14.05141063
|
|
2
|
|
370.71371824 2 29.35562242
|
|
66.27560813 2 12.77235919
|
|
2
|
|
271.66281028 2 33.51694543
|
|
49.76265057 2 12.52471484
|
|
|
|
Zn GEN 10 2
|
|
4
|
|
20.00000000 1 35.80797616
|
|
716.15952323 3 34.53646083
|
|
-204.68393323 2 28.62830178
|
|
0.76026614 2 7.96239682
|
|
2
|
|
431.70804302 2 35.02141356
|
|
95.87640437 2 14.63498691
|
|
2
|
|
313.57770563 2 42.22979234
|
|
74.01270048 2 14.57429304
|
|
|
|
Ga GEN 28 3
|
|
4
|
|
3.0 1 17.00473938158134
|
|
51.01421814474402 3 14.99961796477555
|
|
-39.00062591247301 2 11.99279249750992
|
|
35.44659356093000 2 14.99282276192415
|
|
2
|
|
21.78930966695012 2 1.85781132082231
|
|
-2.86685089713932 2 0.91950586478827
|
|
2
|
|
18.63985979160424 2 1.92030166263971
|
|
-1.63369679761927 2 1.00895888918239
|
|
2
|
|
2.03523714898590 2 0.62750876923831
|
|
-0.08532375682035 2 0.32619029984635
|
|
|
|
Ge GEN 28 3
|
|
4
|
|
4.0 1 1.478962662442
|
|
5.9158506497680 3 3.188905647765
|
|
-12.033712959815 2 1.927438978253
|
|
1.283543489065 2 1.545539235916
|
|
2
|
|
43.265429324814 2 2.894473589836
|
|
-1.909339873965 2 1.550339816290
|
|
2
|
|
35.263014141211 2 2.986528872039
|
|
0.963439928853 2 1.283381203893
|
|
2
|
|
2.339019442484 2 1.043001142249
|
|
0.541380654081 2 0.554562729807
|
|
|
|
As GEN 28 3
|
|
4
|
|
5.0 1 1.28593131534589
|
|
6.429656576729450 3 9.93487432688877
|
|
-15.01243900647766 2 1.89568153750512
|
|
2.89881363078702 2 1.72825641453405
|
|
2
|
|
75.65519437230579 2 3.47938697518409
|
|
-3.31145348709338 2 1.63747973017064
|
|
2
|
|
67.96186740640852 2 3.22936389274538
|
|
-3.09455795155570 2 1.66636575135787
|
|
2
|
|
24.30473448724631 2 2.06816256325470
|
|
0.93945624468575 2 1.54699940726544
|
|
|
|
Se GEN 28 3
|
|
4
|
|
6.0 1 2.97705189898323
|
|
17.862311393899380 3 7.01667360591764
|
|
-20.00913150638712 2 3.96066255032528
|
|
10.00573531473560 2 5.02826321004214
|
|
2
|
|
71.37928031464314 2 4.17536331935161
|
|
0.42619859321245 2 2.14491059745542
|
|
2
|
|
50.94828961394475 2 4.28772186507645
|
|
5.54288117697892 2 2.09538253707367
|
|
2
|
|
6.20469719059516 2 1.39403720595047
|
|
0.53395702862692 2 1.69659923150419
|
|
|
|
Br GEN 28 3
|
|
4
|
|
7.00000000000000 1 3.665770450000000
|
|
25.6603931500000 3 5.293022720000000
|
|
13.0402619252684 2 3.176376149835153
|
|
-21.908838668870 2 2.897543523376016
|
|
2
|
|
85.8843473075379 2 4.971806723636273
|
|
4.62125463404037 2 2.042687217782981
|
|
2
|
|
55.3617154916148 2 4.711839367430644
|
|
11.0314096124871 2 2.384292508891309
|
|
2
|
|
26.4104098578207 2 3.412863477885576
|
|
5.46873883641966 2 1.530284946887900
|
|
|
|
Kr GEN 28 3
|
|
4
|
|
8.0 1 10.79423805030976
|
|
86.353904402478080 3 13.32338941541937
|
|
-11.11453291523170 2 9.292050205053670
|
|
10.22951903851239 2 20.14895793077237
|
|
2
|
|
92.88955174083402 2 5.49072858263344
|
|
12.92947788650997 2 3.86301190150576
|
|
2
|
|
43.09952401633328 2 4.03857692489950
|
|
9.50975957670500 2 3.30678898758958
|
|
2
|
|
17.80494496367218 2 4.21348003421066
|
|
4.58911494794530 2 1.54989721316990
|
|
|