mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
Anthony Scemama
dd441417e8
Conflicts: config/ifort.cfg data/pseudo/tn_df plugins/MRCC_Utils/H_apply.irp.f src/Determinants/H_apply_zmq.template.f src/Determinants/davidson.irp.f src/Utils/LinearAlgebra.irp.f
807 lines
29 KiB
Plaintext
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
|
|
|
|
|