mirror of
https://github.com/triqs/dft_tools
synced 2024-12-24 21:33:43 +01:00
11d394fd5b
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
904 lines
38 KiB
Plaintext
904 lines
38 KiB
Plaintext
1 8 16 5 7.6199341 # of spin, # of k-points, # of bands, # of proj
|
|
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxy
|
|
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dyz
|
|
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dz2
|
|
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxz
|
|
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dx2-y2
|
|
|
|
orbital 1 1 1 -31.0588926734 1.0000000000
|
|
1 0.0000000000 -0.0000000000
|
|
2 0.0000000000 -0.0000000000
|
|
3 0.0000000000 -0.0000000000
|
|
4 -0.0000000000 0.0000000000
|
|
5 0.0000000000 -0.0000000000
|
|
|
|
orbital 1 1 2 -31.0543969081 1.0000000000
|
|
1 -0.0000000000 -0.0000000000
|
|
2 0.0000000000 0.0000000000
|
|
3 -0.0000000000 -0.0000000000
|
|
4 -0.0000000000 -0.0000000000
|
|
5 -0.0000000000 -0.0000000000
|
|
|
|
orbital 1 1 3 -31.0495207031 1.0000000000
|
|
1 -0.0000000000 -0.0000000000
|
|
2 -0.0000000000 -0.0000000000
|
|
3 0.0000000000 0.0000000000
|
|
4 -0.0000000000 -0.0000000000
|
|
5 0.0000000000 0.0000000000
|
|
|
|
orbital 1 1 4 -0.6732543263 1.0000000000
|
|
1 0.0000892261 0.0001550423
|
|
2 0.0000002635 0.0000004578
|
|
3 -0.0000445429 -0.0000773993
|
|
4 0.0000004581 0.0000007960
|
|
5 -0.0000000175 -0.0000000304
|
|
|
|
orbital 1 1 5 6.3451443069 1.0000000000
|
|
1 0.0006956816 -0.0001869109
|
|
2 -0.6626214409 0.1780285353
|
|
3 -0.0000008986 0.0000002414
|
|
4 0.6616609515 -0.1777704777
|
|
5 0.0000819036 -0.0000220053
|
|
|
|
orbital 1 1 6 6.3496997393 1.3527180809
|
|
1 0.2086232987 0.0987655187
|
|
2 0.6015528682 0.2847844966
|
|
3 0.0002218562 0.0001050302
|
|
4 0.6022067225 0.2850940414
|
|
5 -0.0000021870 -0.0000010353
|
|
|
|
orbital 1 1 7 6.3503891707 0.7383185902
|
|
1 0.5523102552 -0.7627703458
|
|
2 -0.0953641159 0.1317030038
|
|
3 0.0004404324 -0.0006082609
|
|
4 -0.0960832541 0.1326961726
|
|
5 0.0000002752 -0.0000003801
|
|
|
|
orbital 1 1 8 8.3767715162 0.0000000000
|
|
1 -0.0007549819 -0.0002025944
|
|
2 -0.0000412374 -0.0000110658
|
|
3 0.9370632961 0.2514547771
|
|
4 -0.0000392960 -0.0000105448
|
|
5 0.0004718799 0.0001266259
|
|
|
|
orbital 1 1 9 8.3843761416 0.0000000000
|
|
1 0.0000003182 0.0000003235
|
|
2 0.0000425429 0.0000432546
|
|
3 -0.0003425801 -0.0003483113
|
|
4 -0.0000400250 -0.0000406945
|
|
5 0.6803339179 0.6917154389
|
|
|
|
orbital 1 1 10 27.0731261027 0.0000000000
|
|
1 0.0000000000 0.0000000000
|
|
2 0.0000000000 0.0000000000
|
|
3 0.0000000000 0.0000000000
|
|
4 -0.0000000000 -0.0000000000
|
|
5 0.0000000000 0.0000000000
|
|
|
|
orbital 1 1 11 27.0758359202 0.0000000000
|
|
1 -0.0000000000 -0.0000000000
|
|
2 -0.0000000000 -0.0000000000
|
|
3 0.0000000000 0.0000000000
|
|
4 0.0000000000 0.0000000000
|
|
5 -0.0000000000 -0.0000000000
|
|
|
|
orbital 1 1 12 27.0770160984 0.0000000000
|
|
1 -0.0000000000 0.0000000000
|
|
2 -0.0000000000 0.0000000000
|
|
3 -0.0000000000 0.0000000000
|
|
4 0.0000000000 -0.0000000000
|
|
5 0.0000000000 -0.0000000000
|
|
|
|
orbital 1 1 13 33.5165500791 0.0000000000
|
|
1 0.0000227825 0.0000080476
|
|
2 0.0000011075 0.0000003912
|
|
3 -0.1298519577 -0.0458685654
|
|
4 0.0000010763 0.0000003802
|
|
5 -0.0000856784 -0.0000302648
|
|
|
|
orbital 1 1 14 33.5210368207 0.0000000000
|
|
1 0.0000000059 0.0000000037
|
|
2 0.0000021279 0.0000013297
|
|
3 -0.0000771060 -0.0000481835
|
|
4 -0.0000020753 -0.0000012968
|
|
5 0.1167816369 0.0729767613
|
|
|
|
orbital 1 1 15 36.2215852047 0.0000000000
|
|
1 -0.0000495271 -0.0000091181
|
|
2 0.0000116207 0.0000021408
|
|
3 -0.0001496677 -0.0000275731
|
|
4 0.0000111722 0.0000020589
|
|
5 0.0000001334 0.0000000249
|
|
|
|
orbital 1 1 16 37.4948013771 0.0000000000
|
|
1 -0.0067283103 0.0177048497
|
|
2 -0.0955018235 0.0671285671
|
|
3 0.0000005385 -0.0000020553
|
|
4 0.1263472741 -0.0826301656
|
|
5 -0.0000024153 0.0000025901
|
|
|
|
orbital 1 2 1 -31.9832511377 1.0000000000
|
|
1 0.0000000000 -0.0000000002
|
|
2 0.0000000006 0.0000000004
|
|
3 -0.0000000003 0.0000000007
|
|
4 0.0000000001 -0.0000000006
|
|
5 -0.0000000002 0.0000000003
|
|
|
|
orbital 1 2 2 -31.3412975538 1.0000000000
|
|
1 -0.0000000004 -0.0000000000
|
|
2 -0.0000000002 -0.0000000007
|
|
3 0.0000000003 0.0000000011
|
|
4 -0.0000000001 0.0000000001
|
|
5 0.0000000001 0.0000000007
|
|
|
|
orbital 1 2 3 -31.0625333561 1.0000000000
|
|
1 0.0000000002 -0.0000000005
|
|
2 0.0000000005 0.0000000000
|
|
3 0.0000000002 0.0000000004
|
|
4 -0.0000000001 -0.0000000008
|
|
5 0.0000000000 0.0000000001
|
|
|
|
orbital 1 2 4 2.7280919079 1.0000000000
|
|
1 0.0000750902 0.0006565203
|
|
2 0.1009691485 0.8827827303
|
|
3 0.0497448302 0.4349237135
|
|
4 -0.0000798233 -0.0006979027
|
|
5 -0.0771869899 -0.6748530881
|
|
|
|
orbital 1 2 5 4.7874758713 1.0000000000
|
|
1 -0.6417453650 0.3942971555
|
|
2 0.0006280199 -0.0003858640
|
|
3 0.0002144186 -0.0001317417
|
|
4 0.6420559414 -0.3944879780
|
|
5 -0.0006905609 0.0004242901
|
|
|
|
orbital 1 2 6 7.6196866624 0.6115776297
|
|
1 -0.0000000000 -0.0000000001
|
|
2 -0.0000000000 -0.0000000001
|
|
3 0.0000000000 -0.0000000000
|
|
4 0.0000000000 0.0000000001
|
|
5 0.0000000000 0.0000000000
|
|
|
|
orbital 1 2 7 8.3856007421 0.0226737519
|
|
1 -0.0001680813 -0.0005083955
|
|
2 0.1268600306 0.3837136196
|
|
3 -0.1163503006 -0.3519248324
|
|
4 -0.0000888930 -0.0002688748
|
|
5 0.1769015358 0.5350741940
|
|
|
|
orbital 1 2 8 8.7460285520 0.0000000000
|
|
1 0.0000976437 -0.0003630293
|
|
2 0.0007105051 -0.0026415858
|
|
3 0.2038135842 -0.7577582080
|
|
4 0.0001988910 -0.0007394567
|
|
5 0.1069613916 -0.3976715914
|
|
|
|
orbital 1 2 9 10.1009375447 0.0000000000
|
|
1 0.0164211960 0.6158099872
|
|
2 0.0000081538 0.0003057753
|
|
3 -0.0000254321 -0.0009537269
|
|
4 0.0164097968 0.6153825077
|
|
5 -0.0000010056 -0.0000377106
|
|
|
|
orbital 1 2 10 16.2080809236 0.0000000000
|
|
1 -0.0000092662 -0.0001092492
|
|
2 0.0010972051 0.0129361390
|
|
3 0.0016310435 0.0192301380
|
|
4 -0.0000063369 -0.0000747129
|
|
5 -0.0025073958 -0.0295624050
|
|
|
|
orbital 1 2 11 22.2097318008 0.0000000000
|
|
1 0.0000000000 0.0000000000
|
|
2 0.0000000000 -0.0000000000
|
|
3 -0.0000000000 -0.0000000000
|
|
4 0.0000000000 0.0000000000
|
|
5 0.0000000000 -0.0000000000
|
|
|
|
orbital 1 2 12 26.0983314808 0.0000000000
|
|
1 -0.0000000000 0.0000000000
|
|
2 -0.0000000000 -0.0000000000
|
|
3 0.0000000001 -0.0000000000
|
|
4 -0.0000000001 0.0000000001
|
|
5 0.0000000001 -0.0000000000
|
|
|
|
orbital 1 2 13 29.1989792726 0.0000000000
|
|
1 0.0575792740 -0.1043685000
|
|
2 0.0000174646 -0.0000316565
|
|
3 -0.0000000280 0.0000000505
|
|
4 -0.0575490105 0.1043136449
|
|
5 0.0000036434 -0.0000066045
|
|
|
|
orbital 1 2 14 32.7899696385 0.0000000000
|
|
1 0.0000164215 -0.0000215917
|
|
2 -0.0348211978 0.0457841066
|
|
3 -0.0507294400 0.0667008225
|
|
4 -0.0000028081 0.0000036943
|
|
5 0.0787385094 -0.1035280833
|
|
|
|
orbital 1 2 15 36.0591226203 0.0000000000
|
|
1 -0.0000000362 -0.0000000517
|
|
2 0.0000000597 -0.0000000275
|
|
3 -0.0000006257 0.0000008439
|
|
4 0.0000000455 -0.0000000786
|
|
5 -0.0000003158 0.0000003364
|
|
|
|
orbital 1 2 16 36.2216023674 0.0000000000
|
|
1 0.0000748920 -0.0000351342
|
|
2 -0.0911779320 0.0427334732
|
|
3 -0.0300886082 0.0141011738
|
|
4 -0.0000112133 0.0000053565
|
|
5 0.0465969881 -0.0218394765
|
|
|
|
orbital 1 3 1 -31.9832358394 1.0000000000
|
|
1 -0.0000000001 -0.0000000001
|
|
2 -0.0000000001 -0.0000000000
|
|
3 -0.0000000001 -0.0000000001
|
|
4 -0.0000000000 -0.0000000001
|
|
5 0.0000000000 0.0000000001
|
|
|
|
orbital 1 3 2 -31.3413083585 1.0000000000
|
|
1 0.0000000000 0.0000000001
|
|
2 0.0000000000 0.0000000000
|
|
3 0.0000000000 -0.0000000001
|
|
4 -0.0000000001 -0.0000000001
|
|
5 0.0000000001 0.0000000000
|
|
|
|
orbital 1 3 3 -31.0625380710 1.0000000000
|
|
1 -0.0000000000 0.0000000000
|
|
2 -0.0000000000 -0.0000000000
|
|
3 -0.0000000001 -0.0000000000
|
|
4 0.0000000000 0.0000000001
|
|
5 -0.0000000000 -0.0000000000
|
|
|
|
orbital 1 3 4 2.7280962578 1.0000000000
|
|
1 0.0003163302 0.0005822657
|
|
2 -0.0003361936 -0.0006188280
|
|
3 0.2089755757 0.3846591318
|
|
4 0.4241661149 0.7807580810
|
|
5 0.3242585139 0.5968592168
|
|
|
|
orbital 1 3 5 4.7874675862 1.0000000000
|
|
1 -0.6884735659 -0.3054683406
|
|
2 0.6888075091 0.3056165076
|
|
3 0.0002320524 0.0001029592
|
|
4 0.0006756812 0.0002997925
|
|
5 0.0007418435 0.0003291480
|
|
|
|
orbital 1 3 6 7.6196932186 0.6090678467
|
|
1 0.0000000001 -0.0000000000
|
|
2 -0.0000000000 0.0000000000
|
|
3 0.0000000000 -0.0000000000
|
|
4 0.0000000000 -0.0000000000
|
|
5 0.0000000000 -0.0000000000
|
|
|
|
orbital 1 3 7 8.3855896138 0.0226751639
|
|
1 -0.0003481338 -0.0004046131
|
|
2 -0.0001835126 -0.0002132847
|
|
3 -0.2417549929 -0.2809759791
|
|
4 0.2635880604 0.3063511222
|
|
5 -0.3675614117 -0.4271925320
|
|
|
|
orbital 1 3 8 8.7460354847 0.0000000000
|
|
1 -0.0000660138 -0.0003739737
|
|
2 -0.0001333999 -0.0007557223
|
|
3 -0.1364038671 -0.7727397585
|
|
4 -0.0004760168 -0.0026966768
|
|
5 0.0715858313 0.4055399538
|
|
|
|
orbital 1 3 9 10.1009388488 0.0000000000
|
|
1 0.2923634300 0.5422322538
|
|
2 0.2921600085 0.5418549779
|
|
3 -0.0004539643 -0.0008419455
|
|
4 0.0001446036 0.0002681893
|
|
5 0.0000195278 0.0000362173
|
|
|
|
orbital 1 3 10 16.2080810540 0.0000000000
|
|
1 -0.0000035803 -0.0001094591
|
|
2 -0.0000024447 -0.0000747403
|
|
3 0.0006309128 0.0192887808
|
|
4 0.0004243906 0.0129748169
|
|
5 0.0009698918 0.0296523255
|
|
|
|
orbital 1 3 11 22.2097300423 0.0000000000
|
|
1 -0.0000000000 0.0000000000
|
|
2 0.0000000000 0.0000000000
|
|
3 0.0000000000 0.0000000000
|
|
4 0.0000000000 0.0000000000
|
|
5 0.0000000000 0.0000000000
|
|
|
|
orbital 1 3 12 26.0983335525 0.0000000000
|
|
1 -0.0000000000 0.0000000000
|
|
2 0.0000000000 -0.0000000000
|
|
3 -0.0000000000 0.0000000000
|
|
4 -0.0000000000 0.0000000000
|
|
5 -0.0000000000 0.0000000000
|
|
|
|
orbital 1 3 13 29.1989716818 0.0000000000
|
|
1 0.0551333587 0.1056809619
|
|
2 -0.0551043506 -0.1056253584
|
|
3 -0.0000000416 -0.0000000796
|
|
4 0.0000167763 0.0000321572
|
|
5 -0.0000035029 -0.0000067145
|
|
|
|
orbital 1 3 14 32.7899770012 0.0000000000
|
|
1 -0.0000138973 0.0000233023
|
|
2 0.0000023606 -0.0000039574
|
|
3 0.0429267782 -0.0719705936
|
|
4 0.0294653424 -0.0494012901
|
|
5 0.0666277253 -0.1117073537
|
|
|
|
orbital 1 3 15 36.0591286734 0.0000000000
|
|
1 -0.0000000606 0.0000000390
|
|
2 -0.0000000112 -0.0000000094
|
|
3 -0.0000005146 0.0000015223
|
|
4 0.0000000178 0.0000000054
|
|
5 0.0000002610 -0.0000007630
|
|
|
|
orbital 1 3 16 36.2216023590 0.0000000000
|
|
1 0.0000353119 -0.0000749626
|
|
2 -0.0000053821 0.0000114207
|
|
3 -0.0141600256 0.0300612233
|
|
4 -0.0429088409 0.0910953512
|
|
5 -0.0219286585 0.0465547275
|
|
|
|
orbital 1 4 1 -31.9821042608 1.0000000000
|
|
1 -0.0000000027 0.0000000022
|
|
2 -0.0000000005 -0.0000000023
|
|
3 -0.0000000009 -0.0000000011
|
|
4 0.0000000003 0.0000000021
|
|
5 -0.0000000031 0.0000000012
|
|
|
|
orbital 1 4 2 -31.3481704866 1.0000000000
|
|
1 -0.0000000012 -0.0000000115
|
|
2 -0.0000000021 -0.0000000011
|
|
3 0.0000000004 0.0000000007
|
|
4 0.0000000028 0.0000000008
|
|
5 0.0000000061 0.0000000070
|
|
|
|
orbital 1 4 3 -31.0568924498 1.0000000000
|
|
1 0.0000000042 0.0000000006
|
|
2 0.0000000027 0.0000000011
|
|
3 0.0000000008 -0.0000000003
|
|
4 -0.0000000020 -0.0000000006
|
|
5 0.0000000020 -0.0000000049
|
|
|
|
orbital 1 4 4 2.7265064556 1.0000000000
|
|
1 -0.7850541400 -0.4154627280
|
|
2 -0.0000510092 -0.0000269948
|
|
3 -0.6620244950 -0.3503535472
|
|
4 -0.0000510563 -0.0000270198
|
|
5 -0.0000002314 -0.0000001223
|
|
|
|
orbital 1 4 5 4.7885011761 1.0000000000
|
|
1 -0.0000571202 0.0000393321
|
|
2 0.6205111117 -0.4272743601
|
|
3 -0.0000457936 0.0000315328
|
|
4 0.6205104331 -0.4272738928
|
|
5 -0.0000011589 0.0000007981
|
|
|
|
orbital 1 4 6 7.6204901438 0.1716158464
|
|
1 -0.0000000001 0.0000000000
|
|
2 0.0000000000 0.0000000000
|
|
3 -0.0000000000 0.0000000000
|
|
4 -0.0000000000 -0.0000000000
|
|
5 -0.0000000001 0.0000000001
|
|
|
|
orbital 1 4 7 8.3845638699 0.0169784444
|
|
1 0.2315843680 -0.3320759078
|
|
2 0.0000003806 -0.0000005458
|
|
3 -0.3567298010 0.5115257715
|
|
4 0.0000023887 -0.0000034252
|
|
5 -0.0000044849 0.0000064310
|
|
|
|
orbital 1 4 8 8.7514817352 0.0000000000
|
|
1 0.0000028775 0.0000009611
|
|
2 -0.0000924306 -0.0000308789
|
|
3 -0.0000049490 -0.0000016534
|
|
4 0.0000945023 0.0000315709
|
|
5 0.9205963755 0.3075483754
|
|
|
|
orbital 1 4 9 10.0972512198 0.0000000000
|
|
1 -0.0000011310 0.0000003644
|
|
2 -0.5861551859 0.1888124525
|
|
3 0.0000016517 -0.0000005320
|
|
4 0.5861561295 -0.1888127564
|
|
5 -0.0001471802 0.0000474097
|
|
|
|
orbital 1 4 10 16.2079418991 0.0000000000
|
|
1 -0.0044736040 0.0120650479
|
|
2 -0.0000016956 0.0000045730
|
|
3 -0.0114255803 0.0308141209
|
|
4 -0.0000018054 0.0000048691
|
|
5 -0.0000000502 0.0000001352
|
|
|
|
orbital 1 4 11 22.2121359535 0.0000000000
|
|
1 -0.0000000000 -0.0000000000
|
|
2 -0.0000000000 0.0000000000
|
|
3 0.0000000000 -0.0000000000
|
|
4 -0.0000000000 0.0000000000
|
|
5 -0.0000000000 0.0000000001
|
|
|
|
orbital 1 4 12 26.0944823167 0.0000000000
|
|
1 -0.0000000002 -0.0000000007
|
|
2 0.0000000001 -0.0000000002
|
|
3 0.0000000001 0.0000000003
|
|
4 -0.0000000001 -0.0000000003
|
|
5 0.0000000007 -0.0000000002
|
|
|
|
orbital 1 4 13 29.2002526145 0.0000000000
|
|
1 0.0000033450 0.0000028843
|
|
2 0.0902050401 0.0777951772
|
|
3 0.0000000876 0.0000000757
|
|
4 0.0902050939 0.0777952230
|
|
5 -0.0000000172 -0.0000000170
|
|
|
|
orbital 1 4 14 32.7882599654 0.0000000000
|
|
1 -0.0340957818 -0.0464871956
|
|
2 -0.0000008350 -0.0000011438
|
|
3 -0.0847948871 -0.1156118618
|
|
4 -0.0000008360 -0.0000011496
|
|
5 0.0000000519 0.0000001543
|
|
|
|
orbital 1 4 15 36.0585812261 0.0000000000
|
|
1 -0.0000000146 0.0000000551
|
|
2 0.0000000107 -0.0000000123
|
|
3 -0.0000000037 0.0000000099
|
|
4 0.0000000804 -0.0000000198
|
|
5 0.0000001442 0.0000003175
|
|
|
|
orbital 1 4 16 36.2215857234 0.0000000000
|
|
1 0.0757081121 0.0664232718
|
|
2 -0.0000035151 -0.0000030605
|
|
3 0.0425045095 0.0372917094
|
|
4 -0.0000032912 -0.0000029068
|
|
5 -0.0000000346 0.0000019604
|
|
|
|
orbital 1 5 1 -31.9771818080 1.0000000000
|
|
1 -0.0000000000 0.0000000000
|
|
2 0.0000000000 0.0000000000
|
|
3 -0.0000000000 0.0000000000
|
|
4 0.0000000000 0.0000000000
|
|
5 0.0000000001 0.0000000000
|
|
|
|
orbital 1 5 2 -31.3480691032 1.0000000000
|
|
1 0.0000000000 -0.0000000000
|
|
2 0.0000000000 -0.0000000000
|
|
3 0.0000000000 -0.0000000000
|
|
4 0.0000000000 -0.0000000000
|
|
5 0.0000000000 0.0000000000
|
|
|
|
orbital 1 5 3 -31.0617690900 1.0000000000
|
|
1 0.0000000000 -0.0000000001
|
|
2 0.0000000001 0.0000000000
|
|
3 0.0000000000 -0.0000000000
|
|
4 0.0000000001 -0.0000000001
|
|
5 -0.0000000001 -0.0000000000
|
|
|
|
orbital 1 5 4 2.7266577519 1.0000000000
|
|
1 -0.0794398135 -0.8848165311
|
|
2 -0.0000003176 -0.0000035379
|
|
3 0.0669588817 0.7458014167
|
|
4 -0.0000006497 -0.0000072365
|
|
5 0.0000000261 0.0000002908
|
|
|
|
orbital 1 5 5 4.7843221552 1.0000000000
|
|
1 -0.0000001945 -0.0000021627
|
|
2 -0.0674770050 -0.7503594607
|
|
3 0.0000001664 0.0000018499
|
|
4 0.0674769313 0.7503586417
|
|
5 0.0000043064 0.0000478881
|
|
|
|
orbital 1 5 6 7.6228281123 0.1266915138
|
|
1 -0.0000000001 -0.0000000000
|
|
2 -0.0000000000 -0.0000000000
|
|
3 0.0000000000 0.0000000000
|
|
4 0.0000000000 0.0000000000
|
|
5 -0.0000000001 -0.0000000000
|
|
|
|
orbital 1 5 7 8.3809150704 0.0232588119
|
|
1 0.0539964178 0.4009035973
|
|
2 0.0000109942 0.0000816278
|
|
3 0.0832803439 0.6183260085
|
|
4 0.0000109873 0.0000815764
|
|
5 0.0000009995 0.0000074211
|
|
|
|
orbital 1 5 8 8.7517092320 0.0000000000
|
|
1 0.0000028493 -0.0000001356
|
|
2 -0.0000338751 0.0000016122
|
|
3 0.0000050120 -0.0000002385
|
|
4 0.0000392684 -0.0000018689
|
|
5 -0.9695155679 0.0461410316
|
|
|
|
orbital 1 5 9 10.1010454203 0.0000000000
|
|
1 0.0000181863 0.0000581561
|
|
2 -0.1837981091 -0.5877491544
|
|
3 0.0000229381 0.0000733515
|
|
4 -0.1837984044 -0.5877500986
|
|
5 -0.0000012711 -0.0000040646
|
|
|
|
orbital 1 5 10 16.2086902363 0.0000000000
|
|
1 0.0040693385 -0.0119499135
|
|
2 0.0000006689 -0.0000019643
|
|
3 -0.0105303665 0.0309232001
|
|
4 0.0000006459 -0.0000018966
|
|
5 -0.0000000470 0.0000001380
|
|
|
|
orbital 1 5 11 22.2097216347 0.0000000000
|
|
1 -0.0000000000 0.0000000000
|
|
2 0.0000000000 -0.0000000000
|
|
3 0.0000000000 -0.0000000000
|
|
4 -0.0000000000 0.0000000000
|
|
5 0.0000000000 -0.0000000000
|
|
|
|
orbital 1 5 12 26.0992344511 0.0000000000
|
|
1 0.0000000000 -0.0000000000
|
|
2 0.0000000000 0.0000000000
|
|
3 0.0000000000 0.0000000000
|
|
4 0.0000000000 0.0000000000
|
|
5 0.0000000000 0.0000000000
|
|
|
|
orbital 1 5 13 29.1983430876 0.0000000000
|
|
1 0.0000001144 -0.0000000232
|
|
2 -0.1167440499 0.0236617771
|
|
3 0.0000000338 -0.0000000068
|
|
4 0.1167441168 -0.0236617907
|
|
5 -0.0000007987 0.0000001619
|
|
|
|
orbital 1 5 14 32.7898252918 0.0000000000
|
|
1 -0.0015568196 0.0575406818
|
|
2 0.0000000370 -0.0000013693
|
|
3 0.0038762976 -0.1432695269
|
|
4 0.0000000367 -0.0000013554
|
|
5 -0.0000000006 0.0000000392
|
|
|
|
orbital 1 5 15 36.0618292519 0.0000000000
|
|
1 -0.0000000257 0.0000000237
|
|
2 0.0000000205 0.0000000041
|
|
3 0.0000000240 0.0000000021
|
|
4 -0.0000000083 0.0000000422
|
|
5 -0.0000001611 0.0000003432
|
|
|
|
orbital 1 5 16 36.2215889155 0.0000000000
|
|
1 -0.0996380461 0.0140229376
|
|
2 -0.0000031259 0.0000004496
|
|
3 0.0559870980 -0.0078795375
|
|
4 -0.0000028949 0.0000004401
|
|
5 -0.0000001114 0.0000001800
|
|
|
|
orbital 1 6 1 -31.9827883820 1.0000000000
|
|
1 0.0000000000 -0.0000000000
|
|
2 -0.0000000000 0.0000000000
|
|
3 -0.0000000000 0.0000000001
|
|
4 0.0000000000 0.0000000000
|
|
5 0.0000000000 -0.0000000000
|
|
|
|
orbital 1 6 2 -31.3413002666 1.0000000000
|
|
1 0.0000000000 -0.0000000001
|
|
2 -0.0000000000 0.0000000000
|
|
3 -0.0000000000 0.0000000002
|
|
4 0.0000000000 0.0000000000
|
|
5 0.0000000000 -0.0000000001
|
|
|
|
orbital 1 6 3 -31.0630120027 1.0000000000
|
|
1 0.0000000000 -0.0000000000
|
|
2 -0.0000000000 -0.0000000000
|
|
3 -0.0000000001 -0.0000000001
|
|
4 0.0000000001 0.0000000000
|
|
5 0.0000000001 0.0000000000
|
|
|
|
orbital 1 6 4 2.7282546139 1.0000000000
|
|
1 -0.0002985143 0.0005231023
|
|
2 -0.0003258603 0.0005710221
|
|
3 -0.2169659326 0.3802007556
|
|
4 0.4403951592 -0.7717274797
|
|
5 -0.3366592131 0.5899455536
|
|
|
|
orbital 1 6 5 4.7872806020 1.0000000000
|
|
1 -0.7082179338 0.2563890923
|
|
2 -0.7085614365 0.2565134471
|
|
3 0.0001664921 -0.0000602735
|
|
4 -0.0006373652 0.0002307390
|
|
5 0.0007368670 -0.0002667606
|
|
|
|
orbital 1 6 6 7.6198822164 0.4084611836
|
|
1 -0.0000000001 0.0000000000
|
|
2 -0.0000000000 0.0000000000
|
|
3 0.0000000001 -0.0000000001
|
|
4 0.0000000001 -0.0000000000
|
|
5 -0.0000000001 0.0000000000
|
|
|
|
orbital 1 6 7 8.3853084626 0.0169379744
|
|
1 -0.0000343165 -0.0006034615
|
|
2 0.0000203957 0.0003586616
|
|
3 -0.0210461567 -0.3701002298
|
|
4 -0.0229440390 -0.4034748109
|
|
5 -0.0319954235 -0.5626449393
|
|
|
|
orbital 1 6 8 8.7460472137 0.0000000000
|
|
1 -0.0001763047 0.0001459296
|
|
2 0.0005390930 -0.0004462140
|
|
3 -0.6044725133 0.5003294431
|
|
4 0.0021216109 -0.0017560838
|
|
5 0.3172485359 -0.2625905725
|
|
|
|
orbital 1 6 9 10.1011971519 0.0000000000
|
|
1 0.5037524208 0.3545773433
|
|
2 -0.5034019530 -0.3543306588
|
|
3 -0.0007011371 -0.0004935109
|
|
4 -0.0002966491 -0.0002088030
|
|
5 -0.0000751202 -0.0000528750
|
|
|
|
orbital 1 6 10 16.2079863625 0.0000000000
|
|
1 0.0000779972 -0.0000869334
|
|
2 -0.0000487812 0.0000543700
|
|
3 -0.0128791788 0.0143547497
|
|
4 0.0086627970 -0.0096552960
|
|
5 -0.0198004290 0.0220689693
|
|
|
|
orbital 1 6 11 22.2095058680 0.0000000000
|
|
1 0.0000000000 0.0000000000
|
|
2 0.0000000000 0.0000000000
|
|
3 -0.0000000000 -0.0000000000
|
|
4 -0.0000000000 -0.0000000000
|
|
5 0.0000000000 0.0000000000
|
|
|
|
orbital 1 6 12 26.0984751718 0.0000000000
|
|
1 0.0000000000 -0.0000000000
|
|
2 -0.0000000000 0.0000000000
|
|
3 0.0000000000 -0.0000000000
|
|
4 -0.0000000000 0.0000000000
|
|
5 -0.0000000000 0.0000000000
|
|
|
|
orbital 1 6 13 29.1987681853 0.0000000000
|
|
1 -0.0811818133 0.0872748494
|
|
2 -0.0811390370 0.0872288626
|
|
3 0.0000001611 -0.0000001732
|
|
4 0.0000216336 -0.0000232573
|
|
5 0.0000049159 -0.0000052849
|
|
|
|
orbital 1 6 14 32.7902214469 0.0000000000
|
|
1 0.0000184258 -0.0000204942
|
|
2 0.0000047163 -0.0000052459
|
|
3 -0.0560247058 0.0623160142
|
|
4 0.0384571853 -0.0427757451
|
|
5 -0.0869576323 0.0967225636
|
|
|
|
orbital 1 6 15 36.0592928324 0.0000000000
|
|
1 0.0000000261 0.0000000095
|
|
2 0.0000000177 -0.0000000021
|
|
3 -0.0000001123 0.0000001312
|
|
4 0.0000000134 0.0000000063
|
|
5 0.0000000516 -0.0000001009
|
|
|
|
orbital 1 6 16 36.2216027097 0.0000000000
|
|
1 -0.0000808144 -0.0000092323
|
|
2 -0.0000048051 -0.0000005585
|
|
3 0.0330155461 0.0037690491
|
|
4 -0.1000428917 -0.0114207271
|
|
5 0.0511282699 0.0058366867
|
|
|
|
orbital 1 7 1 -31.9827833688 1.0000000000
|
|
1 0.0000000000 -0.0000000000
|
|
2 0.0000000000 -0.0000000000
|
|
3 0.0000000000 0.0000000000
|
|
4 -0.0000000000 0.0000000000
|
|
5 0.0000000000 0.0000000000
|
|
|
|
orbital 1 7 2 -31.3412895509 1.0000000000
|
|
1 -0.0000000000 -0.0000000000
|
|
2 0.0000000000 -0.0000000000
|
|
3 -0.0000000000 -0.0000000000
|
|
4 -0.0000000000 0.0000000000
|
|
5 0.0000000000 -0.0000000000
|
|
|
|
orbital 1 7 3 -31.0630277665 1.0000000000
|
|
1 -0.0000000000 0.0000000000
|
|
2 0.0000000000 0.0000000000
|
|
3 -0.0000000000 0.0000000000
|
|
4 -0.0000000000 -0.0000000000
|
|
5 -0.0000000000 0.0000000000
|
|
|
|
orbital 1 7 4 2.7282561912 1.0000000000
|
|
1 0.0004353130 0.0004190105
|
|
2 -0.6401690259 -0.6161946729
|
|
3 0.3153861642 0.3035749410
|
|
4 0.0004750133 0.0004572241
|
|
5 -0.4893751290 -0.4710480129
|
|
|
|
orbital 1 7 5 4.7872789719 1.0000000000
|
|
1 -0.5207921705 0.5441361516
|
|
2 -0.0004702268 0.0004913042
|
|
3 0.0001239935 -0.0001295514
|
|
4 -0.5210441963 0.5443994742
|
|
5 -0.0005426160 0.0005669382
|
|
|
|
orbital 1 7 6 7.6198856252 0.4071775831
|
|
1 -0.0000000000 0.0000000000
|
|
2 0.0000000000 -0.0000000000
|
|
3 -0.0000000001 0.0000000001
|
|
4 -0.0000000000 0.0000000001
|
|
5 -0.0000000000 0.0000000000
|
|
|
|
orbital 1 7 7 8.3853022398 0.0169384733
|
|
1 -0.0005885902 -0.0001299032
|
|
2 -0.3946285619 -0.0870954414
|
|
3 -0.3619813442 -0.0798901245
|
|
4 0.0003491369 0.0000770553
|
|
5 0.5503148122 0.1214557589
|
|
|
|
orbital 1 7 8 8.7460411872 0.0000000000
|
|
1 -0.0000358688 -0.0002298913
|
|
2 0.0004241093 0.0027182102
|
|
3 -0.1209661929 -0.7752990567
|
|
4 0.0001081246 0.0006929945
|
|
5 -0.0634863589 -0.4068981010
|
|
|
|
orbital 1 7 9 10.1012064538 0.0000000000
|
|
1 -0.6061584623 -0.1098311784
|
|
2 0.0003558055 0.0000644692
|
|
3 0.0008460728 0.0001533018
|
|
4 0.6057377256 0.1097549442
|
|
5 -0.0000871518 -0.0000157912
|
|
|
|
orbital 1 7 10 16.2079854492 0.0000000000
|
|
1 0.0000713493 -0.0000923104
|
|
2 0.0079328907 -0.0102634239
|
|
3 -0.0117936903 0.0152584535
|
|
4 -0.0000445506 0.0000576387
|
|
5 0.0181317515 -0.0234585171
|
|
|
|
orbital 1 7 11 22.2094962972 0.0000000000
|
|
1 0.0000000000 0.0000000000
|
|
2 -0.0000000000 -0.0000000000
|
|
3 0.0000000000 0.0000000000
|
|
4 0.0000000000 0.0000000000
|
|
5 -0.0000000000 -0.0000000000
|
|
|
|
orbital 1 7 12 26.0984855003 0.0000000000
|
|
1 -0.0000000000 -0.0000000000
|
|
2 -0.0000000000 -0.0000000000
|
|
3 -0.0000000000 -0.0000000000
|
|
4 -0.0000000000 -0.0000000000
|
|
5 -0.0000000000 -0.0000000000
|
|
|
|
orbital 1 7 13 29.1987665216 0.0000000000
|
|
1 0.0417088990 -0.1116590539
|
|
2 -0.0000111555 0.0000298644
|
|
3 -0.0000000950 0.0000002543
|
|
4 0.0416869459 -0.1116002830
|
|
5 0.0000025284 -0.0000067687
|
|
|
|
orbital 1 7 14 32.7902247320 0.0000000000
|
|
1 0.0000043164 0.0000272052
|
|
2 0.0090137011 0.0568106579
|
|
3 -0.0131312642 -0.0827624239
|
|
4 0.0000011047 0.0000069622
|
|
5 0.0203814204 0.1284579873
|
|
|
|
orbital 1 7 15 36.0592955698 0.0000000000
|
|
1 -0.0000000100 -0.0000000023
|
|
2 0.0000000091 -0.0000000101
|
|
3 -0.0000000711 -0.0000000557
|
|
4 0.0000000074 0.0000000077
|
|
5 -0.0000000427 -0.0000000304
|
|
|
|
orbital 1 7 16 36.2216027469 0.0000000000
|
|
1 0.0000175563 0.0000794660
|
|
2 0.0217135842 0.0983235382
|
|
3 -0.0071657734 -0.0324481448
|
|
4 0.0000010940 0.0000049672
|
|
5 0.0110970971 0.0502498700
|
|
|
|
orbital 1 8 1 -31.6911596164 1.0000000000
|
|
1 -0.0000000015 0.0000000007
|
|
2 0.0000000002 0.0000000001
|
|
3 -0.0000000001 -0.0000000001
|
|
4 0.0000000002 0.0000000004
|
|
5 0.0000000000 0.0000000001
|
|
|
|
orbital 1 8 2 -31.6869467481 1.0000000000
|
|
1 0.0000000000 0.0000000003
|
|
2 0.0000000001 0.0000000002
|
|
3 0.0000000000 0.0000000000
|
|
4 0.0000000001 0.0000000004
|
|
5 -0.0000000000 -0.0000000000
|
|
|
|
orbital 1 8 3 -31.6819316900 1.0000000000
|
|
1 0.0000000001 -0.0000000007
|
|
2 -0.0000000007 0.0000000001
|
|
3 0.0000000001 0.0000000000
|
|
4 -0.0000000005 0.0000000001
|
|
5 0.0000000000 0.0000000000
|
|
|
|
orbital 1 8 4 2.8897686041 1.0000000000
|
|
1 0.0002182364 -0.0001031938
|
|
2 0.0000116414 -0.0000055047
|
|
3 0.8895585571 -0.4206305404
|
|
4 0.0000110939 -0.0000052458
|
|
5 0.0002904818 -0.0001373552
|
|
|
|
orbital 1 8 5 2.8960994182 1.0000000000
|
|
1 -0.0000000917 0.0000000278
|
|
2 -0.0000180963 0.0000054942
|
|
3 -0.0003074387 0.0000933412
|
|
4 0.0000170703 -0.0000051827
|
|
5 0.9415501548 -0.2858632553
|
|
|
|
orbital 1 8 6 9.6994414788 -0.4686327271
|
|
1 0.0004999630 0.0003185436
|
|
2 -0.5798561789 -0.3694462262
|
|
3 0.0000002600 0.0000001656
|
|
4 0.5786224673 0.3686601863
|
|
5 -0.0000213727 -0.0000136173
|
|
|
|
orbital 1 8 7 9.7030762918 -0.0764581672
|
|
1 0.0042025297 0.0924126621
|
|
2 0.0310282235 0.6823035105
|
|
3 -0.0000018423 -0.0000405115
|
|
4 0.0310907492 0.6836784355
|
|
5 0.0000000331 0.0000007273
|
|
|
|
orbital 1 8 8 9.7049573393 0.0000000000
|
|
1 -0.9340798638 -0.2497281594
|
|
2 0.0627223799 0.0167689564
|
|
3 0.0002310511 0.0000617720
|
|
4 0.0636631853 0.0170204826
|
|
5 0.0000000333 0.0000000089
|
|
|
|
orbital 1 8 9 16.3146483344 0.0000000000
|
|
1 -0.0000000001 0.0000000000
|
|
2 -0.0000000000 0.0000000000
|
|
3 -0.0000000000 0.0000000000
|
|
4 0.0000000000 -0.0000000000
|
|
5 -0.0000000000 0.0000000000
|
|
|
|
orbital 1 8 10 16.3174259434 0.0000000000
|
|
1 -0.0000000000 -0.0000000000
|
|
2 0.0000000000 0.0000000000
|
|
3 0.0000000000 0.0000000000
|
|
4 0.0000000000 0.0000000000
|
|
5 -0.0000000000 -0.0000000000
|
|
|
|
orbital 1 8 11 16.3201533624 0.0000000000
|
|
1 0.0000000000 0.0000000000
|
|
2 -0.0000000000 -0.0000000000
|
|
3 -0.0000000000 -0.0000000000
|
|
4 0.0000000000 -0.0000000000
|
|
5 -0.0000000000 -0.0000000000
|
|
|
|
orbital 1 8 12 22.9309444517 0.0000000000
|
|
1 -0.0000428028 0.0000381339
|
|
2 -0.0000026396 0.0000023516
|
|
3 0.0757238639 -0.0674638820
|
|
4 -0.0000025370 0.0000022602
|
|
5 0.0000438643 -0.0000390795
|
|
|
|
orbital 1 8 13 22.9361528179 0.0000000000
|
|
1 0.0000000116 0.0000000235
|
|
2 0.0000026133 0.0000052994
|
|
3 -0.0000260513 -0.0000528276
|
|
4 -0.0000025085 -0.0000050868
|
|
5 0.0448895553 0.0910283038
|
|
|
|
orbital 1 8 14 28.0367079164 0.0000000000
|
|
1 0.0000521210 -0.0000019252
|
|
2 0.0000034337 -0.0000001268
|
|
3 -0.0000542516 0.0000020039
|
|
4 0.0000034846 -0.0000001287
|
|
5 -0.0000000199 0.0000000007
|
|
|
|
orbital 1 8 15 36.2219359425 0.0000000000
|
|
1 0.0000250894 -0.0000735176
|
|
2 -0.0000010187 0.0000029488
|
|
3 -0.0000283990 0.0000832146
|
|
4 -0.0000009206 0.0000027180
|
|
5 0.0000000205 -0.0000000553
|
|
|
|
orbital 1 8 16 40.0095093102 0.0000000000
|
|
1 -0.0000001509 0.0000000187
|
|
2 0.0000002291 -0.0000000194
|
|
3 0.0000000115 0.0000000308
|
|
4 -0.0000001676 -0.0000001643
|
|
5 -0.0000000034 -0.0000000021
|
|
|