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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00
qp2/data/pseudo/tn_df
2019-01-25 11:39:31 +01:00

807 lines
29 KiB
Plaintext

H GEN 0 2
6
1.00000000 1 34.44662515
-0.89096601 2 40.13885591
-4.35250792 2 24.66307521
-11.58011743 2 20.49225491
12.58011743 2 30.23909011
34.44662515 3 22.28419700
6
-262.22422461 2 17.87367530
258.22981252 2 28.75598991
5613.63467960 2 19.10096571
-4192.30569417 2 18.88256059
-1341.04802395 2 20.95302325
-79.28421640 2 34.10653707
6
-199.48848662 2 37.85954681
197.31066276 2 28.79454664
4870247.22276531 2 40.22839783
-5277181.77014563 2 40.34690459
-196566.81095176 2 39.13989706
603502.35555458 2 40.91315002
He GEN 0 2
6
2.00000000 1 22.64777484
-0.00700692 2 23.54196640
-8.90169316 2 18.71556903
113.56926776 2 15.15150658
-112.56926776 2 13.80465850
45.29554968 3 12.54192267
6
747.63794984 2 13.33611411
-753.70091072 2 23.45392111
-397.08293819 2 12.23651194
10.35341837 2 14.87987639
-1430.53848568 2 18.32138342
1818.26602949 2 21.24054054
6
305.67933642 2 21.32319132
-307.98355807 2 12.22370696
5957.66379729 2 14.11720170
-6099.62872267 2 14.41269814
523.59639310 2 17.66028106
-380.63505659 2 21.52626637
Li GEN 2 2
6
1.00000000 1 0.78732101
-2.23999912 2 0.79224763
0.10376190 2 1.79622268
4.27489122 2 1.83637465
-3.27489122 2 1.91213904
0.78732101 3 0.79291624
6
256.80790655 2 1.78312879
-255.81956741 2 0.95553059
90.30361668 2 0.87617279
272.13155048 2 1.09621549
-180.73373018 2 1.43900642
-180.70146573 2 1.83085147
6
-4.80714862 2 1.53942961
3.36281864 2 0.84742021
-305.38012622 2 0.78976831
-509.40184487 2 0.98031681
436.16121675 2 0.81548364
379.61797456 2 1.02582853
Be GEN 2 2
6
2.00000000 1 1.20639978
-5.40313229 2 1.18425537
1.72394027 2 2.81826911
2.83884922 2 2.37513515
-1.83884922 2 2.82920954
2.41279956 3 1.18219335
6
-1045.63679908 2 2.59240356
1047.85482764 2 1.41685787
-1899.15859219 2 1.48536566
1398.06780686 2 1.70076501
-696.13481389 2 2.03898674
1198.22571139 2 2.57766211
6
630.90931326 2 1.84421403
-632.78437074 2 1.13419132
441.35012255 2 1.13393716
435.97021325 2 1.22419150
-353.63284449 2 1.39760436
-522.69065435 2 1.88595068
B GEN 2 2
6
3.00000000 1 2.72292969
-11.78419674 2 2.41356794
5.22993640 2 4.60628004
0.42834165 2 3.81569642
0.57165835 2 4.75281449
8.16878907 3 2.42655010
6
-260.26050710 2 2.55536939
265.37594882 2 4.54575013
76.89512909 2 2.14992133
-57.25691791 2 2.71845869
4293.37943873 2 3.54567059
-4312.01708538 2 3.65811356
6
236.98381086 2 3.86703012
-239.59777090 2 2.15409783
4347.09682018 2 2.51320631
-4637.07702775 2 2.58243237
786.10765740 2 3.15459528
-495.13181880 2 3.69673537
C GEN 2 2
6
4.00000000 1 6.85914037
-69.31783111 2 7.66877502
58.73619595 2 8.89164866
-5.11066199 2 4.63398124
6.11066199 2 5.40104250
27.43656147 3 6.79273179
6
430.61454744 2 8.62389774
-421.35054055 2 5.03244470
-33212.40034531 2 6.89861917
44.12655159 2 3.96628687
96.39927700 2 5.01313881
33072.87650778 2 6.85964729
6
-104389.58452246 2 4.75057662
104386.03365951 2 8.95366858
690570.92310077 2 7.84605551
105067.78650436 2 4.75435948
-142604.06718444 2 8.80450514
-653033.64724842 2 7.81116996
N GEN 2 2
6
5.00000000 1 11.01983025
-747.65378590 2 7.70260962
731.28815439 2 7.83791198
-3.54162255 2 8.41784728
4.54162255 2 12.53426384
55.09915125 3 6.76845507
6
189.29450948 2 10.95064006
-174.81483163 2 7.48980682
148422.74289741 2 6.18035270
-167161.90534269 2 6.21695388
34280.43140051 2 6.81408633
-15540.26812247 2 7.23413705
6
-5338.70218681 2 6.15987128
5334.35386770 2 7.49726635
-1839.21100223 2 8.80963870
16010.85000728 2 6.52067091
-16722.95522386 2 6.97790252
2552.31199840 2 8.37871646
O GEN 2 2
6
6.00000000 1 8.86932353
-28.04199287 2 6.05326172
11.15704031 2 5.51480979
180.82432510 2 10.77878397
-179.82432510 2 10.23693413
53.21594115 3 7.90462675
6
-9212.20980516 2 7.28893859
9226.86567950 2 6.05971190
58203.26727502 2 10.83143357
-5120.48607364 2 5.75281092
-93321.50266843 2 10.51155711
40239.72318888 2 9.72227746
6
10001.55649464 2 7.43321349
-10012.86801601 2 5.85047476
8554.95973537 2 5.79011164
-20342.33136146 2 8.08750969
11739.44079236 2 8.43229920
48.92837040 2 4.71055456
F GEN 2 2
6
7.00000000 1 16.52048840
-10.46754024 2 13.26693551
-11.21567917 2 18.77563836
-32.41582195 2 10.96778594
33.41582195 2 21.09729680
115.64341877 3 13.46927525
6
1201.43391413 2 19.92490215
-1182.60889584 2 11.77163137
-8770.99026936 2 12.30043337
5336.21358848 2 11.63810105
8729.77565724 2 14.12189391
-5293.99672165 2 16.53091209
6
92.58757506 2 8.66992000
-108.46085404 2 9.40009036
-319.30686222 2 9.08633595
524.57586653 2 9.90194004
-443.63347077 2 13.57164540
239.36118945 2 16.47995554
Ne GEN 2 2
6
8.00000000 1 21.64664513
1794.02959527 2 14.45731213
-1828.03241002 2 14.11697591
23.90491418 2 14.10774236
-22.90491418 2 20.42359560
173.17316107 3 11.93940404
6
-5911.13460210 2 12.24993716
5941.26076308 2 20.24332306
2840.09993994 2 12.20646543
1742.40556167 2 11.50431394
8834.09207695 2 16.82066882
-13415.59681607 2 18.72208419
6
53626.32637171 2 20.56468824
-53639.90888359 2 19.92390926
-576.65341012 2 13.02834964
1907.80575476 2 15.43385134
5623.71426075 2 18.06950435
-6953.86800222 2 22.66963993
K GEN 18 2
6
1.00000000 1 0.50008727
1416.76952428 2 0.63134777
-1419.89095139 2 0.60241926
-302.74307268 2 0.68724573
303.74307268 2 0.55624069
0.50008727 3 0.50008691
6
-854959.33457742 2 0.55297829
854960.96236303 2 0.59508099
-2735051.37932036 2 0.55136787
-797902.82136562 2 0.59254779
-90621.33409241 2 0.60683509
3623576.53510235 2 0.55188848
6
5366450.44923246 2 0.56834617
-5366449.39460951 2 0.57395202
506392.75510780 2 0.65188562
1065012.45735119 2 0.60395254
-764583.36396565 2 0.55451976
-806820.84832728 2 0.64359720
Ca GEN 18 2
6
2.00000000 1 0.74758765
308735.40641498 2 0.72269274
-308740.90975833 2 0.72197603
7202.81432103 2 0.70435779
-7201.81432103 2 0.73462875
1.49517531 3 0.98521314
6
3358.40551562 2 0.85820603
-3354.33378202 2 0.50055931
645.82930380 2 0.77593512
-4032.30085432 2 0.85197466
3315.68514964 2 0.50005881
71.78714429 2 1.01826143
6
3797.10880911 2 0.54666026
-3794.15970380 2 0.55760964
1988.78457523 2 0.66771019
13912.48066729 2 0.71662858
-408.96685813 2 0.50701325
-15491.29677996 2 0.71335086
Sc GEN 18 2
6
3.00000000 1 6.99258598
-124.50237230 2 4.24128187
97.21802227 2 1.68870852
-87.09390293 2 1.51321231
88.09390293 2 5.62659050
20.97775795 3 2.67617421
6
375.73920548 2 5.45654024
-350.54708476 2 5.82486421
-11.58800164 2 0.51173797
12.31935173 2 0.56805032
20.80334597 2 0.78399590
-20.53480959 2 1.25273408
6
6092.78689761 2 1.30970450
-6068.65474455 2 6.97688197
6074.16548241 2 6.96312742
-2.71306889 2 0.50000000
562.44223581 2 1.09627007
-6632.89448781 2 1.28901234
Ti GEN 18 2
6
4.00000000 1 4.58962911
29.78882355 2 12.99080675
-64.03604684 2 6.47044482
4.09908827 2 7.32890448
-3.09908827 2 0.86508310
18.35851644 3 11.66884823
6
204.54741131 2 6.98984163
-173.26765359 2 1.14387234
-179.62280834 2 7.98041969
81.98571631 2 1.30274954
-105.23530836 2 0.79373704
203.87378660 2 0.87617820
6
47.21398743 2 4.46327869
-17.03315162 2 12.03758238
-1.80345968 2 1.82986618
-67.65022794 2 0.85432599
83.23157126 2 0.75234069
-12.77614240 2 0.56466795
V GEN 18 2
6
5.00000000 1 4.80344323
22.35774108 2 18.78787979
-64.07198704 2 7.13216682
4.33388926 2 9.27213879
-3.33388926 2 0.97989891
24.01721615 3 16.08839186
6
180.61077610 2 8.25076842
-142.94184574 2 0.97905818
-150.64642751 2 9.92043295
-6.71407277 2 0.62363714
176.09329684 2 0.95148528
-17.73131270 2 1.07801133
6
57.45110361 2 5.32960287
-20.81111514 2 14.24980571
-8.29286428 2 1.85925508
-5.73287020 2 0.58593750
29.10022105 2 0.79878530
-14.07269455 2 1.00225258
Cr GEN 18 2
6
6.00000000 1 12.84308988
-3.09604991 2 0.99382054
-44.89504234 2 7.58819115
-170.55613293 2 14.51774012
171.55613293 2 16.43682827
77.05853926 3 12.82491986
6
-18202.34922306 2 1.98782159
18244.42867028 2 31.32646602
30868.09979612 2 30.37846452
17868.98085600 2 1.97809129
-49114.96837018 2 30.73273877
378.88775116 2 2.67913288
6
29.20236180 2 19.25203633
12.37319603 2 0.97567458
4072.48148684 2 17.43196546
-17623.52674725 2 16.30880219
0.00000000 2 1.00000000
13552.04578438 2 15.92770430
Mn GEN 18 2
6
7.00000000 1 15.05016398
76.06668034 2 15.84783194
-134.18719488 2 9.80426007
5.15310013 2 22.40715541
-4.15310013 2 1.28870598
105.35114786 3 9.24698903
6
5.29793560 2 36.81344701
46.23395617 2 10.22325416
-60.32817992 2 19.40077237
47.36691946 2 10.31192728
-593.48022661 2 0.82035751
607.44155846 2 0.82499832
6
43.56050065 2 39.11191097
6.67450664 2 5.89010993
273.74198710 2 12.39309544
-27.45450618 2 46.10455298
-256.40166892 2 15.13448958
11.11513392 2 0.96513012
Fe GEN 18 2
6
8.00000000 1 15.22430826
44.74166498 2 23.61492800
-111.48295214 2 10.92989564
4.87905385 2 34.25190536
-3.87905385 2 1.33822720
121.79446608 3 12.33553803
6
-19.50464924 2 30.77395752
78.13974335 2 10.21396062
-93.51149367 2 7.16717891
-5331.00729306 2 2.86167947
2973.12062964 2 2.65030718
2452.39961633 2 3.20024669
6
24692.89537881 2 35.68878072
-24635.37117467 2 1.90446408
67.20321584 2 9.50100295
-24719.85685234 2 35.67756831
155.45498669 2 2.48480944
24498.19947049 2 1.90126047
Co GEN 18 2
6
9.00000000 1 16.99448342
49.13807967 2 27.18614115
-125.28324533 2 12.21218102
5.11388765 2 39.14513799
-4.11388765 2 1.47717612
152.95035078 3 13.67966454
6
-14.42629264 2 42.14707531
80.80701231 2 9.38147677
-241.37463154 2 5.80599555
-2375.49390008 2 3.20236619
1470.87516654 2 3.85735739
1146.99509265 2 2.77670509
6
136.98013925 2 35.88691706
-71.59603354 2 2.32679268
69.29537053 2 14.47120857
-182.97334302 2 33.48566094
53.73921710 2 5.03596368
60.93980797 2 1.71252673
Ni GEN 18 2
6
10.00000000 1 22.08639324
-144.93688782 2 14.51813938
58.56151708 2 31.72005545
5.46467869 2 46.47610840
-4.46467869 2 1.64348434
220.86393239 3 17.23929992
6
-1037.96291767 2 23.63013626
1112.68285967 2 22.54579447
-202.88667032 2 10.67846148
-1992.46747856 2 2.78611652
261.70081349 2 7.26891690
1934.65478930 2 2.71695433
6
-53.30731307 2 26.78098186
127.09013633 2 3.54449677
-4806.85555998 2 9.97427088
4887.04372410 2 10.06368893
-212.17359382 2 2.46160888
132.98697057 2 1.97486742
Cu GEN 18 2
6
11.00000000 1 2.82733696
-34.48196386 2 1.92614044
-60.25585479 2 16.36117816
95.74606505 2 26.07073787
-94.74606505 2 15.23964803
31.10070652 3 2.17204001
6
-45.62927216 2 31.69953680
125.91417027 2 1.14930323
-14.54702824 2 1.62190112
4.20903863 2 5.04037704
108.15433753 2 13.02666762
-96.81611101 2 1.08245080
6
95.22440516 2 11.30741812
-15.05535618 2 0.88219501
50.51809351 2 1.10244974
-44.11033096 2 1.38963093
24.77977412 2 1.74927941
-30.18619193 2 36.48037929
Zn GEN 18 2
6
12.00000000 1 31.07239014
-200.01988966 2 17.28158695
92.10229536 2 34.39655496
5.98135501 2 49.89939973
-4.98135501 2 1.96865590
372.86868168 3 19.34259724
6
-36.14038802 2 38.52109994
128.37782465 2 12.00212013
-1.61496737 2 1.07625274
-1.83786181 2 49.67118376
65.46563590 2 2.17772473
-61.01291439 2 3.24812913
6
-65.64354860 2 18.09701361
156.02859885 2 36.00255883
172.20201747 2 14.96596000
-192.17040837 2 36.71242576
4.39165632 2 5.39429237
16.57829500 2 1.49031308
Ga GEN 28 2
6
3.00000000 1 1.13608798
164.07678897 2 1.26217688
-167.28328999 2 1.14858151
-669.79177234 2 1.15353581
670.79177234 2 1.12952095
3.40826394 3 1.10744970
6
2326.37321481 2 0.75031475
-2323.38047364 2 0.75000124
386.83516033 2 2.39556890
3373.92258044 2 1.92296729
-3444.97340674 2 2.01243025
-314.78429931 2 1.54022372
6
-49.00749762 2 0.97248539
49.23559677 2 1.12030491
13.15736344 2 1.17799318
125.85888665 2 1.43966818
-194.32447492 2 1.61975153
56.31063114 2 1.96345236
Ge GEN 28 2
6
4.00000000 1 1.37803409
19.62241898 2 1.39153725
-23.72148814 2 1.27769848
2.49161805 2 1.59279926
-1.49161805 2 0.64699203
5.51213636 3 0.92923210
6
-2.74466220 2 0.87224298
6.62035166 2 1.17293014
-2420.40847648 2 1.99495027
-82306.43955717 2 2.42954180
6740.23721390 2 2.16484262
77987.61073589 2 2.43883104
6
-2107.38453991 2 1.16911036
2108.21076604 2 1.46731756
1481.43044167 2 1.13494844
-5605.67944848 2 1.57427397
1698.46708565 2 1.69705377
2426.78290985 2 1.49642085
As GEN 28 2
6
5.00000000 1 1.43022249
-9.34297986 2 1.49610460
4.21498088 2 6.47107540
10.09813510 2 3.25241162
-9.09813510 2 5.07144325
7.15111245 3 1.33657021
6
13218.94379269 2 1.93743539
-13214.39886844 2 1.06114866
-12968.43207956 2 1.94924972
13915.97822491 2 1.06566409
-954.00698285 2 1.23265097
7.46088753 2 4.89271387
6
1464.46500602 2 1.99905491
-1463.07044815 2 1.47578217
368.93680276 2 1.30626554
-20015.22902646 2 1.76510607
-4931.41969774 2 1.62454622
24578.71284776 2 1.71245824
Se GEN 28 2
6
6.00000000 1 1.51096144
18985.66456772 2 2.92355341
-18994.15945825 2 2.92032845
-67662.27071451 2 3.11248219
67663.27071451 2 3.11189793
9.06576863 3 1.65761092
6
9.98441274 2 1.51889669
-2.50844675 2 1.97738476
-180236.05319146 2 2.70806322
388717.66809223 2 2.76186155
-395809.31847294 2 2.85646715
187328.70401255 2 2.90992434
6
-0.64003892 2 1.60286011
4.75615253 2 1.39335643
-1221.08696720 2 2.09669307
-10412.15615824 2 2.41527013
11345.50935270 2 2.36453165
288.73492615 2 3.03391531
Br GEN 28 2
6
7.00000000 1 1.41289916
-7.52651514 2 1.15658370
-0.55005317 2 2.42725255
32.50767838 2 2.88316202
-31.50767838 2 2.65601102
9.89029412 3 1.40346702
6
28526.73706896 2 2.34791729
-28520.73498833 2 2.45113975
-99003.29767895 2 2.50553756
749850.19071550 2 2.81179865
-1128475.81390516 2 2.78141408
477629.92118992 2 2.68265676
6
17.76908748 2 1.31119911
-15.01578842 2 1.60289186
-18723.09651802 2 2.55330648
-655.15159005 2 2.02749820
16349.83148583 2 2.49321553
3029.41777740 2 2.76331597
Kr GEN 28 2
6
8.00000000 1 8.52108317
-122698.81335772 2 3.24264497
122687.31930993 2 3.40822193
-118092.31104849 2 3.40804203
118093.31104849 2 3.23631062
68.16866536 3 4.68396906
6
-494.70169718 2 5.76331362
503.25343741 2 2.73098609
-367021.57369848 2 3.66759371
-1529686.47073208 2 3.83008505
1834642.13235417 2 3.78655002
62066.91317383 2 4.17980892
6
-73.83484449 2 5.20603747
79.00632901 2 4.70236432
1062.70264892 2 4.15470411
-40873.21549348 2 3.08586486
43280.45283221 2 3.10363880
-3468.93856436 2 3.63224008
Al GEN 10 2
6
3.00000000 1 0.91821413
-12.79791788 2 1.10715442
7.32796626 2 2.03989390
-52053.92058080 2 2.04204466
52054.92058080 2 2.04199047
2.75464240 3 0.94029840
6
-42.72903905 2 1.99445589
47.15203530 2 1.12469986
3231.39534748 2 1.72843552
-398.06113457 2 1.37872018
6652.21368423 2 1.92811339
-9484.54780105 2 1.87995009
6
830.07508675 2 1.87943518
-827.97758021 2 1.42508183
-1235.04705829 2 1.80941062
-21.40768628 2 0.95469299
154.21154335 2 1.20079877
1103.24388863 2 1.53169350
Si GEN 10 2
6
4.00000000 1 1.22418085
40.72596063 2 2.05337336
-48.11509746 2 1.71412850
-37.28006653 2 2.41395005
38.28006653 2 2.32084434
4.89672339 3 1.35299631
6
-7.68509694 2 1.13070385
13.98411213 2 1.16859753
-116498.38332824 2 2.36994226
-9121.48068622 2 2.16734100
31941.11999828 2 2.44879942
93679.74429067 2 2.32322104
6
41248.64599856 2 1.86811003
-41245.51022334 2 2.10179754
-60.37864776 2 1.33467919
4180.55486914 2 2.29835912
-142125.41164262 2 1.93345601
138006.23630568 2 1.99192523
P GEN 10 2
6
5.00000000 1 3.71332384
-13724.87406260 2 3.31759335
13714.20593187 2 3.65850189
-19470.81568886 2 3.61426447
19471.81568886 2 3.37579099
18.56661922 3 2.21831587
6
-1411.99322697 2 3.20289077
1421.31824558 2 2.14807352
576236.74902855 2 2.65372234
-397754.23263905 2 2.69778221
-194403.08693812 2 2.58386669
15921.57087605 2 2.99361065
6
64.03084909 2 2.59482433
-58.63734715 2 3.43313766
365.80442210 2 2.95557705
-12.13895471 2 1.75387879
158.27628825 2 3.69699906
-510.94109430 2 3.15077203
S GEN 10 2
6
6.00000000 1 2.51977085
-84.83332404 2 3.22007986
70.54487302 2 4.71655238
3581.56671658 2 4.39998291
-3580.56671658 2 4.41784559
15.11862509 3 2.54586294
6
-231.72652822 2 4.61819246
244.26248418 2 2.30938314
-920.53494189 2 2.65072450
2410.83323256 2 3.31119070
-2429.46016726 2 3.80226712
940.16251250 2 4.46824294
6
957.88712772 2 4.48874898
-950.12559451 2 3.37845034
6481.05990210 2 3.83307173
-157.23448173 2 1.92699416
186.18956071 2 1.98946862
-6509.01396292 2 3.99439281
Cl GEN 10 2
6
7.00000000 1 6.06473582
-454.17116717 2 5.57110302
436.13184861 2 5.26917938
-712.97599461 2 4.62455647
713.97599461 2 4.94326867
42.45315074 3 3.47635853
6
3561.38023524 2 4.48278574
-3545.84042135 2 3.43372818
-348465.51723117 2 3.74855830
12627.08188052 2 3.20650110
404246.19776785 2 3.70673786
-68406.76197098 2 3.45681590
6
19.30024745 2 3.79400952
-9.26766424 2 3.06020678
508.81151546 2 4.47438492
-7.59455659 2 2.43219723
-757.15587217 2 4.97983429
256.93953188 2 5.71145786
Ar GEN 10 2
6
8.00000000 1 3.61306766
326.13269394 2 4.01911273
-346.66642426 2 5.31624938
-7083.13498801 2 4.62848435
7084.13498801 2 4.70295676
28.90454131 3 3.84612203
6
323.59441180 2 3.28236424
-306.35028843 2 3.72212609
-6283.46399338 2 4.23452843
435312.63926384 2 4.90386840
20087.00527001 2 5.30220051
-449115.17955704 2 4.93088566
6
-2470.88386165 2 5.66191962
2481.68427537 2 4.62960722
48097.69821672 2 2.45115265
-48060.46858390 2 2.45082141
-1386.79918148 2 4.23753203
1350.57102634 2 6.12344921
Ag GEN 36 2
6
11.00000000 1 7.02317516
178.71479273 2 1.36779344
-206.54166000 2 1.85990342
92.80009949 2 2.70385827
-91.80009949 2 1.21149868
77.25492677 3 2.46247055
6
-19159.46923372 2 2.56205947
19178.09022506 2 3.28075183
-19956.12207989 2 3.86486918
12405.48540805 2 2.42437953
-8569.95659418 2 5.14643113
16121.59197935 2 4.79642660
6
-1054.66284551 2 1.92427691
1072.38275494 2 1.94184452
-1.15533162 2 27.95704514
88.48945385 2 1.25545336
-0.36033231 2 10.04954095
-85.97371403 2 1.49011553