2690 lines
196 KiB
Plaintext
2690 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000104 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 3.347626 seconds
|
||
|
||
******************************************************************************************
|
||
* QuAcK QuAcK QuAcK *
|
||
* __ __ __ __ __ __ __ __ __ *
|
||
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
||
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
||
*|--------------------------------------------------------------------------------------|*
|
||
******************************************************************************************
|
||
|
||
----------------------
|
||
Number of atoms 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of spin-up electron 2
|
||
Number of spin-down electron 0
|
||
Total number of electron 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of core electron 0
|
||
Number of Rydberg electron 0
|
||
----------------------
|
||
|
||
------------------
|
||
Molecular geometry
|
||
------------------
|
||
Atom n. 1
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
|
||
Atom n. 2
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 3.5904796384
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 0.2785143214
|
||
------------------
|
||
|
||
Gaussian basis set
|
||
------------------
|
||
Atom n. 1
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
0.7977000000 0.2568750000
|
||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Atom n. 2
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
0.7977000000 0.2568750000
|
||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
||
------------------
|
||
Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.094 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.9708246433 | -0.6604771918 | 1.000000 |
|
||
| 2 | -0.9845686404 | -0.6493348686 | 0.024073 |
|
||
| 3 | -0.9862198532 | -0.6447045625 | 0.008907 |
|
||
| 4 | -0.9864374465 | -0.6429407741 | 0.003365 |
|
||
| 5 | -0.9864688459 | -0.6422787784 | 0.001302 |
|
||
| 6 | -0.9864737838 | -0.6420304801 | 0.000516 |
|
||
| 7 | -0.9864746222 | -0.6419371566 | 0.000209 |
|
||
| 8 | -0.9864747738 | -0.6419019960 | 0.000087 |
|
||
| 9 | -0.9864748025 | -0.6418887190 | 0.000037 |
|
||
| 10 | -0.9864748082 | -0.6418836954 | 0.000016 |
|
||
| 11 | -0.9864748093 | -0.6418817914 | 0.000007 |
|
||
| 12 | -0.9864748095 | -0.6418810686 | 0.000003 |
|
||
| 13 | -0.9864748096 | -0.6418807938 | 0.000001 |
|
||
| 14 | -0.9864748096 | -0.6418806892 | 0.000001 |
|
||
| 15 | -0.9864748096 | -0.6418806494 | 0.000000 |
|
||
| 16 | -0.9864748096 | -0.6418806342 | 0.000000 |
|
||
| 17 | -0.9864748096 | -0.6418806284 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.5258710247 au
|
||
One-electron a energy: -1.5258710247 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0535071323 au
|
||
Kinetic a energy: 1.0535071323 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.5793781570 au
|
||
Potential a energy: -2.5793781570 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2608818937 au
|
||
Two-electron aa energy: 0.2608818937 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9027625221 au
|
||
Hartree aa energy: 0.9027625221 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6418806284 au
|
||
Exchange a energy: -0.6418806284 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2649891310 au
|
||
Nuclear repulsion: 0.2785143214 au
|
||
UHF energy: -0.9864748096 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -11.885729 eV
|
||
UHF LUMO a energy: 6.411363 eV
|
||
UHF HOMOa-LUMOa gap: 18.297091 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.338547 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.69365811 0.76063509 0.09548324 -0.02862582 0.00000000
|
||
2 0.00505813 -0.00143674 0.17123854 -0.19207957 0.00000000
|
||
3 0.01163765 0.00959681 -1.86284619 1.87277750 0.00000000
|
||
4 0.04966813 0.06384540 1.23217047 -2.03255076 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.48251757
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01922216
|
||
7 0.00284945 -0.00003405 -0.08063639 -0.05892339 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.73778193
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.06922841
|
||
10 -0.01437063 -0.00523939 0.28600420 0.22116015 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.96431999
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.03841583
|
||
13 -0.00315926 -0.00792804 -0.14704559 -0.09304119 0.00000000
|
||
14 -0.00056014 0.00051139 0.01788869 -0.01518150 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005281
|
||
17 -0.00056014 0.00051139 0.01788869 -0.01518150 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000210
|
||
19 -0.00044476 0.00041007 0.01404883 -0.01624694 0.00000000
|
||
20 0.00009726 0.00096642 0.19105766 -0.19424685 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00309895
|
||
23 0.00009726 0.00096642 0.19105766 -0.19424685 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00012345
|
||
25 -0.00245627 -0.00018096 0.21501174 -0.18936416 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.70453827
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.01255188
|
||
28 0.00236682 0.00047447 -0.05359436 -0.04074550 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.31507909
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.31226775
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.02806685
|
||
33 0.00236682 0.00047447 -0.05359436 -0.04074550 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.01243988
|
||
35 0.00473597 0.00090605 -0.11261330 -0.08667991 0.00000000
|
||
36 -0.69365759 -0.76063540 0.09548299 0.02862594 0.00000000
|
||
37 0.00505815 0.00143674 0.17123813 0.19207996 0.00000000
|
||
38 0.01163775 -0.00959658 -1.86284215 -1.87278172 0.00000000
|
||
39 0.04966787 -0.06384566 1.23216602 2.03255350 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.48251759
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.01922216
|
||
42 -0.00284946 -0.00003411 0.08063650 -0.05892325 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.73778200
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.06922842
|
||
45 0.01437066 -0.00523916 -0.28600462 0.22115965 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.96432005
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.03841584
|
||
48 0.00315917 -0.00792825 0.14704575 -0.09304093 0.00000000
|
||
49 -0.00056015 -0.00051139 0.01788865 0.01518154 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00005281
|
||
52 -0.00056015 -0.00051139 0.01788865 0.01518154 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000210
|
||
54 -0.00044476 -0.00041007 0.01404880 0.01624697 0.00000000
|
||
55 0.00009726 -0.00096644 0.19105724 0.19424729 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00309895
|
||
58 0.00009726 -0.00096644 0.19105724 0.19424729 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012345
|
||
60 -0.00245627 0.00018094 0.21501134 0.18936465 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.70453830
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.01255188
|
||
63 -0.00236682 0.00047443 0.05359443 -0.04074541 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.31507911
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.31226777
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.02806685
|
||
68 -0.00236682 0.00047443 0.05359443 -0.04074541 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.01243988
|
||
70 -0.00473598 0.00090595 0.11261346 -0.08667972 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.05121935 0.00000000 0.00000000 0.38587832
|
||
2 0.00000000 0.03829339 0.00000000 0.00000000 0.05714155
|
||
3 0.00000000 -0.50748433 0.00000000 0.00000000 -0.58754273
|
||
4 0.00000000 0.26178380 0.00000000 0.00000000 0.95663181
|
||
5 0.01922216 0.00000000 -0.42747847 0.32405752 0.00000000
|
||
6 0.48251757 0.00000000 -0.32405752 -0.42747847 0.00000000
|
||
7 0.00000000 0.43555521 0.00000000 0.00000000 0.69227176
|
||
8 -0.06922841 0.00000000 1.54574914 -1.17178212 0.00000000
|
||
9 -1.73778193 0.00000000 1.17178212 1.54574914 0.00000000
|
||
10 0.00000000 -1.55449629 0.00000000 0.00000000 -2.54076769
|
||
11 0.03841583 0.00000000 -0.93034746 0.70526614 0.00000000
|
||
12 0.96431999 0.00000000 -0.70526614 -0.93034746 0.00000000
|
||
13 0.00000000 0.89642654 0.00000000 0.00000000 1.83364118
|
||
14 0.00000000 0.00293948 0.00000000 0.00000000 0.00746846
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000210 0.00000000 -0.00112784 0.00085498 0.00000000
|
||
17 0.00000000 0.00293948 0.00000000 0.00000000 0.00746846
|
||
18 0.00005281 0.00000000 -0.00085498 -0.00112784 0.00000000
|
||
19 0.00000000 0.00975058 0.00000000 0.00000000 0.00332432
|
||
20 0.00000000 0.05914780 0.00000000 0.00000000 0.06543546
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00012345 0.00000000 0.00849073 -0.00643655 0.00000000
|
||
23 0.00000000 0.05914780 0.00000000 0.00000000 0.06543546
|
||
24 0.00309895 0.00000000 0.00643655 0.00849073 0.00000000
|
||
25 0.00000000 0.00671350 0.00000000 0.00000000 0.09453193
|
||
26 0.02806685 0.00000000 -0.61862762 0.46896146 0.00000000
|
||
27 0.31507909 0.00000000 -0.20972594 -0.27665868 0.00000000
|
||
28 0.00000000 0.28221792 0.00000000 0.00000000 0.44086935
|
||
29 0.01255188 0.00000000 -0.27665868 0.20972594 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.01243988 0.00000000 -0.27891550 0.21143677 0.00000000
|
||
32 0.70453827 0.00000000 -0.46896146 -0.61862762 0.00000000
|
||
33 0.00000000 0.28221792 0.00000000 0.00000000 0.44086935
|
||
34 0.31226775 0.00000000 -0.21143677 -0.27891550 0.00000000
|
||
35 0.00000000 0.62101427 0.00000000 0.00000000 1.00768016
|
||
36 0.00000000 -0.05121923 0.00000000 0.00000000 -0.38587814
|
||
37 0.00000000 0.03829335 0.00000000 0.00000000 -0.05714145
|
||
38 0.00000000 -0.50748407 0.00000000 0.00000000 0.58754213
|
||
39 0.00000000 0.26178366 0.00000000 0.00000000 -0.95663172
|
||
40 0.01922216 0.00000000 0.42747844 -0.32405750 0.00000000
|
||
41 0.48251759 0.00000000 0.32405750 0.42747844 0.00000000
|
||
42 0.00000000 -0.43555519 0.00000000 0.00000000 0.69227177
|
||
43 -0.06922842 0.00000000 -1.54574904 1.17178204 0.00000000
|
||
44 -1.73778200 0.00000000 -1.17178204 -1.54574904 0.00000000
|
||
45 0.00000000 1.55449623 0.00000000 0.00000000 -2.54076770
|
||
46 0.03841584 0.00000000 0.93034741 -0.70526610 0.00000000
|
||
47 0.96432005 0.00000000 0.70526610 0.93034741 0.00000000
|
||
48 0.00000000 -0.89642653 0.00000000 0.00000000 1.83364117
|
||
49 0.00000000 0.00293948 0.00000000 0.00000000 -0.00746845
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000210 0.00000000 -0.00112784 0.00085498 0.00000000
|
||
52 0.00000000 0.00293948 0.00000000 0.00000000 -0.00746845
|
||
53 -0.00005281 0.00000000 -0.00085498 -0.00112784 0.00000000
|
||
54 0.00000000 0.00975058 0.00000000 0.00000000 -0.00332432
|
||
55 0.00000000 0.05914777 0.00000000 0.00000000 -0.06543538
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00012345 0.00000000 0.00849073 -0.00643655 0.00000000
|
||
58 0.00000000 0.05914777 0.00000000 0.00000000 -0.06543538
|
||
59 -0.00309895 0.00000000 0.00643655 0.00849073 0.00000000
|
||
60 0.00000000 0.00671348 0.00000000 0.00000000 -0.09453184
|
||
61 0.02806685 0.00000000 0.61862758 -0.46896143 0.00000000
|
||
62 0.31507911 0.00000000 0.20972593 0.27665866 0.00000000
|
||
63 0.00000000 -0.28221791 0.00000000 0.00000000 0.44086936
|
||
64 0.01255188 0.00000000 0.27665866 -0.20972593 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01243988 0.00000000 0.27891548 -0.21143675 0.00000000
|
||
67 0.70453830 0.00000000 0.46896143 0.61862758 0.00000000
|
||
68 0.00000000 -0.28221791 0.00000000 0.00000000 0.44086936
|
||
69 0.31226777 0.00000000 0.21143675 0.27891548 0.00000000
|
||
70 0.00000000 -0.62101424 0.00000000 0.00000000 1.00768017
|
||
11 12 13 14 15
|
||
1 2.08432813 -1.95168138 0.16923716 0.00000000 0.00000000
|
||
2 0.89761865 -1.11626292 0.06948328 0.00000000 0.00000000
|
||
3 -4.69302389 5.27560969 -0.59109289 0.00000000 0.00000000
|
||
4 0.36749896 -0.64637522 0.09479995 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.58297100 -0.13019430
|
||
6 0.00000000 0.00000000 0.00000000 -0.13019430 1.58297100
|
||
7 0.02538237 0.21940855 -1.37692625 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.99676276 0.49321454
|
||
9 0.00000000 0.00000000 0.00000000 0.49321454 -5.99676276
|
||
10 -0.11046381 -0.84449408 5.15004807 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.07645991 -0.08853538
|
||
12 0.00000000 0.00000000 0.00000000 -0.08853538 1.07645991
|
||
13 0.13215221 0.66469973 -1.00056299 0.00000000 0.00000000
|
||
14 0.04572475 -0.03878741 0.03068852 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00533259 -0.00043859
|
||
17 0.04572475 -0.03878741 0.03068852 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00043859 0.00533259
|
||
19 0.03462821 -0.04455327 -0.04567595 0.00000000 0.00000000
|
||
20 0.65892052 -0.74637960 -0.04364683 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.02890269 0.00237715
|
||
23 0.65892052 -0.74637960 -0.04364683 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00237715 -0.02890269
|
||
25 0.73066002 -0.71942459 0.57747765 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.34818909 -0.19313103
|
||
27 0.00000000 0.00000000 0.00000000 -0.08637082 1.05014209
|
||
28 0.01164983 0.13182275 -0.91451186 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.05014209 -0.08637082
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.03877637 -0.08543603
|
||
32 0.00000000 0.00000000 0.00000000 -0.19313103 2.34818909
|
||
33 0.01164983 0.13182275 -0.91451186 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.08543603 1.03877637
|
||
35 0.04704076 0.32652746 -1.98879791 0.00000000 0.00000000
|
||
36 2.08432749 1.95168220 0.16923720 0.00000000 0.00000000
|
||
37 0.89761823 1.11626324 0.06948328 0.00000000 0.00000000
|
||
38 -4.69302194 -5.27561141 -0.59109296 0.00000000 0.00000000
|
||
39 0.36749878 0.64637534 0.09479998 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -1.58297102 -0.13019430
|
||
41 0.00000000 0.00000000 0.00000000 -0.13019430 1.58297102
|
||
42 -0.02538253 0.21940851 1.37692619 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 5.99676286 0.49321454
|
||
44 0.00000000 0.00000000 0.00000000 0.49321454 -5.99676286
|
||
45 0.11046438 -0.84449390 -5.15004784 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -1.07645995 -0.08853538
|
||
47 0.00000000 0.00000000 0.00000000 -0.08853538 1.07645995
|
||
48 -0.13215265 0.66469965 1.00056293 0.00000000 0.00000000
|
||
49 0.04572474 0.03878742 0.03068852 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00533259 0.00043859
|
||
52 0.04572474 0.03878742 0.03068852 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00043859 -0.00533259
|
||
54 0.03462819 0.04455328 -0.04567594 0.00000000 0.00000000
|
||
55 0.65892023 0.74637984 -0.04364682 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.02890271 -0.00237716
|
||
58 0.65892023 0.74637984 -0.04364682 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00237716 0.02890271
|
||
60 0.73065975 0.71942485 0.57747769 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.34818912 -0.19313104
|
||
62 0.00000000 0.00000000 0.00000000 -0.08637083 1.05014210
|
||
63 -0.01164992 0.13182273 0.91451182 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.05014210 -0.08637083
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.03877639 -0.08543603
|
||
67 0.00000000 0.00000000 0.00000000 -0.19313104 2.34818912
|
||
68 -0.01164992 0.13182273 0.91451182 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.08543603 1.03877639
|
||
70 -0.04704099 0.32652739 1.98879781 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 -1.59230757 -0.13147560 -0.10285264 -0.02605313 0.00000000
|
||
6 -0.13147560 1.59230757 -0.02605313 0.10285264 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 6.06436770 0.50073012 0.36209068 0.09171953 0.00000000
|
||
9 0.50073012 -6.06436770 0.09171953 -0.36209068 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -1.25978295 -0.10401930 -0.13453230 -0.03407776 0.00000000
|
||
12 -0.10401930 1.25978295 -0.03407776 0.13453230 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.09147471
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010536
|
||
16 -0.01138141 -0.00093975 -0.10259903 -0.02598889 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.09147471
|
||
18 -0.00093975 0.01138141 -0.02598889 0.10259903 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.65639421
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00075600
|
||
22 0.08944811 0.00738566 0.70628643 0.17890618 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.65639421
|
||
24 0.00738566 -0.08944811 0.17890618 -0.70628643 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -2.34193039 -0.19337137 -0.16144705 -0.04089541 0.00000000
|
||
27 -0.08647831 1.04734311 -0.01828898 0.07220131 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00421827
|
||
29 -1.04734311 -0.08647831 -0.07220131 -0.01828898 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000486
|
||
31 -1.05750520 -0.08731738 -0.05181525 -0.01312508 0.00000000
|
||
32 -0.19337137 2.34193039 -0.04089541 0.16144705 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00421827
|
||
34 -0.08731738 1.05750520 -0.01312508 0.05181525 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 1.59230751 0.13147559 -0.10285220 -0.02605302 0.00000000
|
||
41 0.13147559 -1.59230751 -0.02605302 0.10285220 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -6.06436752 -0.50073011 0.36208899 0.09171911 0.00000000
|
||
44 -0.50073011 6.06436752 0.09171911 -0.36208899 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 1.25978295 0.10401930 -0.13453194 -0.03407767 0.00000000
|
||
47 0.10401930 -1.25978295 -0.03407767 0.13453194 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.09147473
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010536
|
||
51 -0.01138143 -0.00093976 0.10259902 0.02598889 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.09147473
|
||
53 -0.00093976 0.01138143 0.02598889 -0.10259902 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.65639435
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00075600
|
||
57 0.08944832 0.00738568 -0.70628641 -0.17890618 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.65639435
|
||
59 0.00738568 -0.08944832 -0.17890618 0.70628641 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 2.34193032 0.19337136 -0.16144640 -0.04089525 0.00000000
|
||
62 0.08647830 -1.04734308 -0.01828891 0.07220103 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00421827
|
||
64 1.04734308 0.08647830 -0.07220103 -0.01828891 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000486
|
||
66 1.05750516 0.08731738 -0.05181495 -0.01312501 0.00000000
|
||
67 0.19337136 -2.34193032 -0.04089525 0.16144640 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.00421827
|
||
69 0.08731738 -1.05750516 -0.01312501 0.05181495 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.19839415 0.00000000 0.00000000 -0.06943658
|
||
2 0.00000000 -0.01785624 0.00000000 0.00000000 0.00824864
|
||
3 0.00000000 -0.25738659 0.00000000 0.00000000 0.55446701
|
||
4 0.00000000 0.58801311 0.00000000 0.00000000 -0.14136132
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 1.67994466 0.00000000 0.00000000 -1.10843189
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.49335916 0.00000000 0.00000000 4.24722455
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 1.86092807 0.00000000 0.00000000 -0.82085211
|
||
14 0.00009124 0.00829430 0.08862215 -0.00007203 -0.04227728
|
||
15 0.10562590 0.00000000 0.00008317 0.10233204 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00009124 0.00829430 -0.08862215 0.00007203 -0.04227728
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.00198460 0.00000000 0.00000000 0.05860575
|
||
20 -0.00065472 0.02380704 -0.66490701 0.00054042 0.16776292
|
||
21 -0.75793875 0.00000000 -0.00062403 -0.76776849 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00065472 0.02380704 0.66490701 -0.00054042 0.16776292
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.13890043 0.00000000 0.00000000 -0.66425694
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00000421 1.08615742 0.00307501 -0.00000250 -0.73411838
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 -0.00487084 0.00000000 0.00000289 0.00355072 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000421 1.08615742 -0.00307501 0.00000250 -0.73411838
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 2.48777768 0.00000000 0.00000000 -1.61385099
|
||
36 0.00000000 -0.19839413 0.00000000 0.00000000 -0.06943657
|
||
37 0.00000000 0.01785623 0.00000000 0.00000000 0.00824863
|
||
38 0.00000000 0.25738651 0.00000000 0.00000000 0.55446696
|
||
39 0.00000000 -0.58801310 0.00000000 0.00000000 -0.14136134
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.67994458 0.00000000 0.00000000 1.10843196
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.49335888 0.00000000 0.00000000 -4.24722489
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 1.86092803 0.00000000 0.00000000 0.82085222
|
||
49 0.00009124 -0.00829429 -0.08862212 0.00007203 -0.04227728
|
||
50 0.10562592 0.00000000 -0.00008317 -0.10233201 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00009124 -0.00829429 0.08862212 -0.00007203 -0.04227728
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00198460 0.00000000 0.00000000 0.05860575
|
||
55 -0.00065472 -0.02380703 0.66490687 -0.00054042 0.16776293
|
||
56 -0.75793891 0.00000000 0.00062403 0.76776832 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00065472 -0.02380703 -0.66490687 0.00054042 0.16776293
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.13890034 0.00000000 0.00000000 -0.66425692
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000421 1.08615737 0.00307501 -0.00000250 0.73411843
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00487084 0.00000000 0.00000289 0.00355071 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00000421 1.08615737 -0.00307501 0.00000250 0.73411843
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 2.48777757 0.00000000 0.00000000 1.61385111
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 0.56823511 1.32649956 0.99170178
|
||
2 0.00000000 0.00000000 0.53360536 -0.16669303 -0.10664710
|
||
3 0.00000000 0.00000000 -2.93269687 -4.23904229 -3.98061930
|
||
4 0.00000000 0.00000000 0.02064430 0.24601690 0.58956812
|
||
5 0.08759448 0.38053878 0.00000000 0.00000000 0.00000000
|
||
6 -0.38053878 0.08759448 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.62767328 -0.17180903 0.27544355
|
||
8 -0.33318041 -1.44744361 0.00000000 0.00000000 0.00000000
|
||
9 1.44744361 -0.33318041 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 2.30252996 0.56373208 -0.92902742
|
||
11 0.10183281 0.44239469 0.00000000 0.00000000 0.00000000
|
||
12 -0.44239469 0.10183281 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -1.42821459 -0.03618126 0.23199254
|
||
14 0.00000000 0.00000000 -0.02351182 0.08401586 0.08841354
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.02143804 -0.09313379 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.02351182 0.08401586 0.08841354
|
||
18 0.09313379 -0.02143804 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.12012667 0.09918904 0.06395981
|
||
20 0.00000000 0.00000000 1.09099816 1.39275427 1.17355514
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.18193469 0.79038322 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 1.09099816 1.39275427 1.17355514
|
||
24 -0.79038322 0.18193469 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.44942541 1.22562321 1.46188361
|
||
26 0.13067381 0.56768936 0.00000000 0.00000000 0.00000000
|
||
27 -0.25387840 0.05843911 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.42914348 -0.13220244 0.20542804
|
||
29 0.05843911 0.25387840 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.05174274 0.22478723 0.00000000 0.00000000 0.00000000
|
||
32 -0.56768936 0.13067381 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.42914348 -0.13220244 0.20542804
|
||
34 -0.22478723 0.05174274 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.86128384 -0.21704074 0.37321259
|
||
36 0.00000000 0.00000000 -0.56823669 1.32649907 -0.99170140
|
||
37 0.00000000 0.00000000 -0.53360516 -0.16669367 0.10664703
|
||
38 0.00000000 0.00000000 2.93270195 -4.23903971 3.98061829
|
||
39 0.00000000 0.00000000 -0.02064459 0.24601704 -0.58956809
|
||
40 -0.08759448 -0.38053880 0.00000000 0.00000000 0.00000000
|
||
41 0.38053880 -0.08759448 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.62767351 0.17180822 0.27544361
|
||
43 0.33318043 1.44744369 0.00000000 0.00000000 0.00000000
|
||
44 -1.44744369 0.33318043 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 2.30253073 -0.56372910 -0.92902764
|
||
46 -0.10183281 -0.44239470 0.00000000 0.00000000 0.00000000
|
||
47 0.44239470 -0.10183281 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -1.42821465 0.03617948 0.23199257
|
||
49 0.00000000 0.00000000 0.02351171 0.08401591 -0.08841352
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.02143804 -0.09313378 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02351171 0.08401591 -0.08841352
|
||
53 0.09313378 -0.02143804 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.12012678 0.09918891 -0.06395979
|
||
55 0.00000000 0.00000000 -1.09099983 1.39275324 -1.17355482
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.18193469 0.79038321 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -1.09099983 1.39275324 -1.17355482
|
||
59 -0.79038321 0.18193469 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.44942394 1.22562409 -1.46188333
|
||
61 -0.13067382 -0.56768938 0.00000000 0.00000000 0.00000000
|
||
62 0.25387841 -0.05843911 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.42914365 0.13220188 0.20542809
|
||
64 -0.05843911 -0.25387841 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.05174275 -0.22478725 0.00000000 0.00000000 0.00000000
|
||
67 0.56768938 -0.13067382 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.42914365 0.13220188 0.20542809
|
||
69 0.22478725 -0.05174275 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.86128414 0.21703963 0.37321267
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 -0.12703600 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.04036517 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.45979620 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.04535041 0.00000000 0.00000000
|
||
5 2.84410408 -0.29443321 0.00000000 3.00942497 -0.20758465
|
||
6 0.29443321 2.84410408 0.00000000 0.20758465 3.00942497
|
||
7 0.00000000 0.00000000 -2.73634515 0.00000000 0.00000000
|
||
8 -8.84312582 0.91547632 0.00000000 -9.40839264 0.64897379
|
||
9 -0.91547632 -8.84312582 0.00000000 -0.64897379 -9.40839264
|
||
10 0.00000000 0.00000000 8.45794980 0.00000000 0.00000000
|
||
11 0.85228316 -0.08823182 0.00000000 1.04424139 -0.07202987
|
||
12 0.08823182 0.85228316 0.00000000 0.07202987 1.04424139
|
||
13 0.00000000 0.00000000 -0.87135361 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.02101582 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00526570 -0.00054513 0.00000000 0.00087806 -0.00006057
|
||
17 0.00000000 0.00000000 -0.02101582 0.00000000 0.00000000
|
||
18 0.00054513 0.00526570 0.00000000 0.00006057 0.00087806
|
||
19 0.00000000 0.00000000 -0.00373978 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.05751752 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00066436 -0.00006878 0.00000000 0.03149152 -0.00217223
|
||
23 0.00000000 0.00000000 -0.05751752 0.00000000 0.00000000
|
||
24 0.00006878 0.00066436 0.00000000 0.00217223 0.03149152
|
||
25 0.00000000 0.00000000 -0.23080515 0.00000000 0.00000000
|
||
26 4.28375372 -0.44347159 0.00000000 4.47507808 -0.30868274
|
||
27 0.19832653 1.91575290 0.00000000 0.13804712 2.00131576
|
||
28 0.00000000 0.00000000 -1.87401049 0.00000000 0.00000000
|
||
29 1.91575290 -0.19832653 0.00000000 2.00131576 -0.13804712
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.87064331 -0.19365660 0.00000000 2.03161223 -0.14013691
|
||
32 0.44347159 4.28375372 0.00000000 0.30868274 4.47507808
|
||
33 0.00000000 0.00000000 -1.87401049 0.00000000 0.00000000
|
||
34 0.19365660 1.87064331 0.00000000 0.14013691 2.03161223
|
||
35 0.00000000 0.00000000 -3.95455911 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.12703593 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.04036515 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.45979617 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.04535045 0.00000000 0.00000000
|
||
40 2.84410492 -0.29443330 0.00000000 -3.00942419 0.20758460
|
||
41 0.29443330 2.84410492 0.00000000 -0.20758460 -3.00942419
|
||
42 0.00000000 0.00000000 2.73634534 0.00000000 0.00000000
|
||
43 -8.84312844 0.91547660 0.00000000 9.40839019 -0.64897362
|
||
44 -0.91547660 -8.84312844 0.00000000 0.64897362 9.40839019
|
||
45 0.00000000 0.00000000 -8.45795038 0.00000000 0.00000000
|
||
46 0.85228346 -0.08823185 0.00000000 -1.04424116 0.07202985
|
||
47 0.08823185 0.85228346 0.00000000 -0.07202985 -1.04424116
|
||
48 0.00000000 0.00000000 0.87135370 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.02101582 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00526571 0.00054513 0.00000000 0.00087807 -0.00006057
|
||
52 0.00000000 0.00000000 -0.02101582 0.00000000 0.00000000
|
||
53 -0.00054513 -0.00526571 0.00000000 0.00006057 0.00087807
|
||
54 0.00000000 0.00000000 -0.00373979 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.05751753 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00066437 0.00006878 0.00000000 0.03149151 -0.00217223
|
||
58 0.00000000 0.00000000 -0.05751753 0.00000000 0.00000000
|
||
59 -0.00006878 -0.00066437 0.00000000 0.00217223 0.03149151
|
||
60 0.00000000 0.00000000 -0.23080515 0.00000000 0.00000000
|
||
61 4.28375495 -0.44347172 0.00000000 -4.47507688 0.30868265
|
||
62 0.19832658 1.91575346 0.00000000 -0.13804708 -2.00131522
|
||
63 0.00000000 0.00000000 1.87401060 0.00000000 0.00000000
|
||
64 1.91575346 -0.19832658 0.00000000 -2.00131522 0.13804708
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.87064387 -0.19365666 0.00000000 -2.03161171 0.14013688
|
||
67 0.44347172 4.28375495 0.00000000 -0.30868265 -4.47507688
|
||
68 0.00000000 0.00000000 1.87401060 0.00000000 0.00000000
|
||
69 0.19365666 1.87064387 0.00000000 -0.14013688 -2.03161171
|
||
70 0.00000000 0.00000000 3.95455938 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 0.05710813 0.00000000 0.00000000 -0.77715775 0.00000000
|
||
2 -0.09068964 0.00000000 0.00000000 0.36276799 0.00000000
|
||
3 -0.07246979 0.00000000 0.00000000 0.20415094 0.00000000
|
||
4 -0.38384284 0.00000000 0.00000000 0.25404986 0.00000000
|
||
5 0.00000000 -0.13571010 0.04166841 0.00000000 0.00000000
|
||
6 0.00000000 -0.04166841 -0.13571010 0.00000000 0.00000000
|
||
7 -3.37848657 0.00000000 0.00000000 -0.77513984 0.00000000
|
||
8 0.00000000 0.37485315 -0.11509485 0.00000000 0.00000000
|
||
9 0.00000000 0.11509485 0.37485315 0.00000000 0.00000000
|
||
10 10.74911885 0.00000000 0.00000000 2.41703373 0.00000000
|
||
11 0.00000000 -0.02253468 0.00691904 0.00000000 0.00000000
|
||
12 0.00000000 -0.00691904 -0.02253468 0.00000000 0.00000000
|
||
13 -1.46377551 0.00000000 0.00000000 -0.31645139 0.00000000
|
||
14 0.02064697 0.00000000 0.00000000 -0.02102589 0.00745824
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00001051
|
||
16 0.00000000 0.03308424 -0.01015818 0.00000000 0.00000000
|
||
17 0.02064697 0.00000000 0.00000000 -0.02102589 -0.00745824
|
||
18 0.00000000 0.01015818 0.03308424 0.00000000 0.00000000
|
||
19 -0.01069472 0.00000000 0.00000000 -0.00996185 0.00000000
|
||
20 0.01344494 0.00000000 0.00000000 0.05446960 0.00495691
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000698
|
||
22 0.00000000 0.02353509 -0.00722621 0.00000000 0.00000000
|
||
23 0.01344494 0.00000000 0.00000000 0.05446960 -0.00495691
|
||
24 0.00000000 0.00722621 0.02353509 0.00000000 0.00000000
|
||
25 0.10215609 0.00000000 0.00000000 0.07475435 0.00000000
|
||
26 0.00000000 0.23532172 -0.07225314 0.00000000 0.00000000
|
||
27 0.00000000 0.03231259 0.10523907 0.00000000 0.00000000
|
||
28 -2.14932038 0.00000000 0.00000000 -0.01571936 -0.61166520
|
||
29 0.00000000 0.10523907 -0.03231259 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00086171
|
||
31 0.00000000 -0.81236081 0.24942712 0.00000000 0.00000000
|
||
32 0.00000000 0.07225314 0.23532172 0.00000000 0.00000000
|
||
33 -2.14932038 0.00000000 0.00000000 -0.01571936 0.61166520
|
||
34 0.00000000 -0.24942712 -0.81236081 0.00000000 0.00000000
|
||
35 -5.20411475 0.00000000 0.00000000 -1.76830421 0.00000000
|
||
36 -0.05710819 0.00000000 0.00000000 -0.77715764 0.00000000
|
||
37 0.09068966 0.00000000 0.00000000 0.36276795 0.00000000
|
||
38 0.07246982 0.00000000 0.00000000 0.20415089 0.00000000
|
||
39 0.38384285 0.00000000 0.00000000 0.25404985 0.00000000
|
||
40 0.00000000 -0.13571009 0.04166840 0.00000000 0.00000000
|
||
41 0.00000000 -0.04166840 -0.13571009 0.00000000 0.00000000
|
||
42 -3.37848644 0.00000000 0.00000000 0.77513969 0.00000000
|
||
43 0.00000000 0.37485310 -0.11509483 0.00000000 0.00000000
|
||
44 0.00000000 0.11509483 0.37485310 0.00000000 0.00000000
|
||
45 10.74911844 0.00000000 0.00000000 -2.41703327 0.00000000
|
||
46 0.00000000 -0.02253468 0.00691904 0.00000000 0.00000000
|
||
47 0.00000000 -0.00691904 -0.02253468 0.00000000 0.00000000
|
||
48 -1.46377548 0.00000000 0.00000000 0.31645133 0.00000000
|
||
49 -0.02064698 0.00000000 0.00000000 -0.02102588 0.00745822
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00001051
|
||
51 0.00000000 -0.03308422 0.01015817 0.00000000 0.00000000
|
||
52 -0.02064698 0.00000000 0.00000000 -0.02102588 -0.00745822
|
||
53 0.00000000 -0.01015817 -0.03308422 0.00000000 0.00000000
|
||
54 0.01069473 0.00000000 0.00000000 -0.00996187 0.00000000
|
||
55 -0.01344493 0.00000000 0.00000000 0.05446959 0.00495692
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000698
|
||
57 0.00000000 -0.02353509 0.00722621 0.00000000 0.00000000
|
||
58 -0.01344493 0.00000000 0.00000000 0.05446959 -0.00495692
|
||
59 0.00000000 -0.00722621 -0.02353509 0.00000000 0.00000000
|
||
60 -0.10215609 0.00000000 0.00000000 0.07475435 0.00000000
|
||
61 0.00000000 0.23532183 -0.07225317 0.00000000 0.00000000
|
||
62 0.00000000 0.03231260 0.10523912 0.00000000 0.00000000
|
||
63 -2.14932028 0.00000000 0.00000000 0.01571922 0.61166591
|
||
64 0.00000000 0.10523912 -0.03231260 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00086171
|
||
66 0.00000000 -0.81236095 0.24942717 0.00000000 0.00000000
|
||
67 0.00000000 0.07225317 0.23532183 0.00000000 0.00000000
|
||
68 -2.14932028 0.00000000 0.00000000 0.01571922 -0.61166591
|
||
69 0.00000000 -0.24942717 -0.81236095 0.00000000 0.00000000
|
||
70 -5.20411455 0.00000000 0.00000000 1.76830405 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000910 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 -0.00861203 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00000910 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000605 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 -0.00572375 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00000605 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.21460917 -0.51613813 0.25209525 0.49899131
|
||
27 0.00000000 0.69247197 0.28792841 0.66946710 -0.33822127
|
||
28 -0.00074626 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -0.28792841 0.69247197 -0.33822127 -0.66946710
|
||
30 0.70629014 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 -0.51613813 -0.21460917 -0.49899131 0.25209525
|
||
33 0.00074626 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000910 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 -0.00861201 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00000910 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000605 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 -0.00572376 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00000605 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.21461326 -0.51614797 -0.25209044 -0.49898180
|
||
62 0.00000000 0.69248517 0.28793390 -0.66945434 0.33821482
|
||
63 0.00074626 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -0.28793390 0.69248517 0.33821482 0.66945434
|
||
65 -0.70629096 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 -0.51614797 -0.21461326 0.49898180 -0.25209044
|
||
68 -0.00074626 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 1.39304603
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.42041365
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.99893119
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.26611961
|
||
5 0.00000000 0.00000000 -0.03507999 -0.00816375 0.00000000
|
||
6 0.00000000 0.00000000 -0.00816375 0.03507999 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.95175154
|
||
8 0.00000000 0.00000000 0.03738868 0.00870102 0.00000000
|
||
9 0.00000000 0.00000000 0.00870102 -0.03738868 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.75927456
|
||
11 0.00000000 0.00000000 0.04508528 0.01049216 0.00000000
|
||
12 0.00000000 0.00000000 0.01049216 -0.04508528 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.24502155
|
||
14 0.00951196 -0.00003889 0.00000000 0.00000000 0.11895657
|
||
15 0.00004491 0.01098347 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.06220612 0.01447649 0.00000000
|
||
17 -0.00951196 0.00003889 0.00000000 0.00000000 0.11895657
|
||
18 0.00000000 0.00000000 0.01447649 -0.06220612 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.14269057
|
||
20 0.00282275 -0.00001154 0.00000000 0.00000000 0.10038965
|
||
21 0.00001333 0.00325943 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.02767867 0.00644133 0.00000000
|
||
23 -0.00282275 0.00001154 0.00000000 0.00000000 0.10038965
|
||
24 0.00000000 0.00000000 0.00644133 -0.02767867 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02961155
|
||
26 0.00000000 0.00000000 -0.44974710 -0.10466430 0.00000000
|
||
27 0.00000000 0.00000000 -0.04680730 0.20113302 0.00000000
|
||
28 0.61292192 -0.00250591 0.00000000 0.00000000 1.01086107
|
||
29 0.00000000 0.00000000 -0.20113302 -0.04680730 0.00000000
|
||
30 0.00289357 0.70774128 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.74359987 0.17304916 0.00000000
|
||
32 0.00000000 0.00000000 -0.10466430 0.44974710 0.00000000
|
||
33 -0.61292192 0.00250591 0.00000000 0.00000000 1.01086107
|
||
34 0.00000000 0.00000000 0.17304916 -0.74359987 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.57831438
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -1.39304613
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.42041369
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.99893123
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.26611964
|
||
40 0.00000000 0.00000000 0.03508002 0.00816376 0.00000000
|
||
41 0.00000000 0.00000000 0.00816376 -0.03508002 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.95175161
|
||
43 0.00000000 0.00000000 -0.03738875 -0.00870104 0.00000000
|
||
44 0.00000000 0.00000000 -0.00870104 0.03738875 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.75927478
|
||
46 0.00000000 0.00000000 -0.04508527 -0.01049216 0.00000000
|
||
47 0.00000000 0.00000000 -0.01049216 0.04508527 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.24502158
|
||
49 -0.00951198 0.00003889 0.00000000 0.00000000 -0.11895658
|
||
50 -0.00004491 -0.01098349 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.06220614 0.01447650 0.00000000
|
||
52 0.00951198 -0.00003889 0.00000000 0.00000000 -0.11895658
|
||
53 0.00000000 0.00000000 0.01447650 -0.06220614 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.14269059
|
||
55 -0.00282275 0.00001154 0.00000000 0.00000000 -0.10038964
|
||
56 -0.00001333 -0.00325943 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.02767866 0.00644133 0.00000000
|
||
58 0.00282275 -0.00001154 0.00000000 0.00000000 -0.10038964
|
||
59 0.00000000 0.00000000 0.00644133 -0.02767866 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02961154
|
||
61 0.00000000 0.00000000 0.44974705 0.10466428 0.00000000
|
||
62 0.00000000 0.00000000 0.04680729 -0.20113300 0.00000000
|
||
63 0.61292122 -0.00250590 0.00000000 0.00000000 1.01086107
|
||
64 0.00000000 0.00000000 0.20113300 0.04680729 0.00000000
|
||
65 0.00289357 0.70774046 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.74359971 -0.17304912 0.00000000
|
||
67 0.00000000 0.00000000 0.10466428 -0.44974705 0.00000000
|
||
68 -0.61292122 0.00250590 0.00000000 0.00000000 1.01086107
|
||
69 0.00000000 0.00000000 -0.17304912 0.74359971 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.57831453
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00159778 0.00034590 0.00000000 0.00000000 0.00000000
|
||
6 -0.00034590 0.00159778 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.03071941 0.00665030 0.00000000 0.00000000 0.00000000
|
||
9 -0.00665030 0.03071941 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -0.03158492 -0.00683767 0.00000000 0.00000000 0.00000000
|
||
12 0.00683767 -0.03158492 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.03050366 0.74647980 -0.01402024
|
||
15 0.00000000 0.00000000 0.86196062 0.03522259 -0.86787030
|
||
16 -0.83275926 -0.18028013 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.03050366 -0.74647980 0.01402024
|
||
18 0.18028013 -0.83275926 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.01460169 -0.35732978 0.00695608
|
||
21 0.00000000 0.00000000 -0.41260889 -0.01686058 0.43058967
|
||
22 0.37325818 0.08080490 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01460169 0.35732978 -0.00695608
|
||
24 -0.08080490 0.37325818 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.01729998 0.00374519 0.00000000 0.00000000 0.00000000
|
||
27 -0.00167490 0.00773678 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.00038448 0.00940892 0.00020537
|
||
29 0.00773678 0.00167490 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.01086448 0.00044396 0.01271296
|
||
31 -0.05518257 -0.01194621 0.00000000 0.00000000 0.00000000
|
||
32 -0.00374519 0.01729998 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.00038448 -0.00940892 -0.00020537
|
||
34 0.01194621 -0.05518257 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00159784 0.00034591 0.00000000 0.00000000 0.00000000
|
||
41 -0.00034591 0.00159784 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.03071919 0.00665025 0.00000000 0.00000000 0.00000000
|
||
44 -0.00665025 0.03071919 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.03158488 -0.00683766 0.00000000 0.00000000 0.00000000
|
||
47 0.00683766 -0.03158488 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.03050371 0.74648112 0.01402022
|
||
50 0.00000000 0.00000000 0.86196215 0.03522265 0.86786878
|
||
51 0.83275950 0.18028018 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.03050371 -0.74648112 -0.01402022
|
||
53 -0.18028018 0.83275950 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.01460172 -0.35733044 -0.00695607
|
||
56 0.00000000 0.00000000 -0.41260965 -0.01686061 -0.43058895
|
||
57 -0.37325832 -0.08080493 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.01460172 0.35733044 0.00695607
|
||
59 0.08080493 -0.37325832 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.01730005 0.00374521 0.00000000 0.00000000 0.00000000
|
||
62 -0.00167491 0.00773682 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.00038448 -0.00940889 0.00020538
|
||
64 0.00773682 0.00167491 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 -0.01086445 -0.00044396 0.01271299
|
||
66 -0.05518249 -0.01194620 0.00000000 0.00000000 0.00000000
|
||
67 -0.00374521 0.01730005 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.00038448 0.00940889 -0.00020538
|
||
69 0.01194620 -0.05518249 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.34942429 0.00000000 0.00000000 -1.80516181
|
||
2 0.00000000 -0.06648765 0.00000000 0.00000000 0.15813420
|
||
3 0.00000000 -0.19806993 0.00000000 0.00000000 2.05051944
|
||
4 0.00000000 -0.06856715 0.00000000 0.00000000 0.48062917
|
||
5 0.00000000 0.00000000 -0.09922649 0.03580009 0.00000000
|
||
6 0.00000000 0.00000000 -0.03580009 -0.09922649 0.00000000
|
||
7 0.00000000 0.32914477 0.00000000 0.00000000 0.10323914
|
||
8 0.00000000 0.00000000 0.35956973 -0.12972978 0.00000000
|
||
9 0.00000000 0.00000000 0.12972978 0.35956973 0.00000000
|
||
10 0.00000000 -1.13711553 0.00000000 0.00000000 -1.11701262
|
||
11 0.00000000 0.00000000 -0.12598400 0.04545398 0.00000000
|
||
12 0.00000000 0.00000000 -0.04545398 -0.12598400 0.00000000
|
||
13 0.00000000 0.15483575 0.00000000 0.00000000 0.71083267
|
||
14 0.75159773 0.40933771 0.00000000 0.00000000 0.48944818
|
||
15 -0.01618918 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.83385622 -0.30084840 0.00000000
|
||
17 -0.75159773 0.40933771 0.00000000 0.00000000 0.48944818
|
||
18 0.00000000 0.00000000 0.30084840 0.83385622 0.00000000
|
||
19 0.00000000 -0.88534251 0.00000000 0.00000000 -0.88059782
|
||
20 -0.37290160 -0.22448747 0.00000000 0.00000000 -0.61418011
|
||
21 0.00803219 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.47568024 0.17162148 0.00000000
|
||
23 0.37290160 -0.22448747 0.00000000 0.00000000 -0.61418011
|
||
24 0.00000000 0.00000000 -0.17162148 -0.47568024 0.00000000
|
||
25 0.00000000 0.38355898 0.00000000 0.00000000 0.55917392
|
||
26 0.00000000 0.00000000 -0.09779546 0.03528379 0.00000000
|
||
27 0.00000000 0.00000000 -0.01577939 -0.04373546 0.00000000
|
||
28 -0.01100975 0.23742070 0.00000000 0.00000000 0.11199751
|
||
29 0.00000000 0.00000000 -0.04373546 0.01577939 0.00000000
|
||
30 0.00023715 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.14580177 0.05260407 0.00000000
|
||
32 0.00000000 0.00000000 -0.03528379 -0.09779546 0.00000000
|
||
33 0.01100975 0.23742070 0.00000000 0.00000000 0.11199751
|
||
34 0.00000000 0.00000000 -0.05260407 -0.14580177 0.00000000
|
||
35 0.00000000 0.47217820 0.00000000 0.00000000 0.73535231
|
||
36 0.00000000 0.34942411 0.00000000 0.00000000 1.80516228
|
||
37 0.00000000 -0.06648763 0.00000000 0.00000000 -0.15813430
|
||
38 0.00000000 -0.19806971 0.00000000 0.00000000 -2.05051975
|
||
39 0.00000000 -0.06856710 0.00000000 0.00000000 -0.48062929
|
||
40 0.00000000 0.00000000 0.09922652 -0.03580010 0.00000000
|
||
41 0.00000000 0.00000000 0.03580010 0.09922652 0.00000000
|
||
42 0.00000000 -0.32914480 0.00000000 0.00000000 0.10323917
|
||
43 0.00000000 0.00000000 -0.35956986 0.12972982 0.00000000
|
||
44 0.00000000 0.00000000 -0.12972982 -0.35956986 0.00000000
|
||
45 0.00000000 1.13711569 0.00000000 0.00000000 -1.11701287
|
||
46 0.00000000 0.00000000 0.12598402 -0.04545399 0.00000000
|
||
47 0.00000000 0.00000000 0.04545399 0.12598402 0.00000000
|
||
48 0.00000000 -0.15483584 0.00000000 0.00000000 0.71083268
|
||
49 -0.75159641 0.40933775 0.00000000 0.00000000 -0.48944815
|
||
50 0.01618916 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.83385599 -0.30084832 0.00000000
|
||
52 0.75159641 0.40933775 0.00000000 0.00000000 -0.48944815
|
||
53 0.00000000 0.00000000 0.30084832 0.83385599 0.00000000
|
||
54 0.00000000 -0.88534260 0.00000000 0.00000000 0.88059771
|
||
55 0.37290097 -0.22448754 0.00000000 0.00000000 0.61418012
|
||
56 -0.00803217 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.47568014 0.17162145 0.00000000
|
||
58 -0.37290097 -0.22448754 0.00000000 0.00000000 0.61418012
|
||
59 0.00000000 0.00000000 -0.17162145 -0.47568014 0.00000000
|
||
60 0.00000000 0.38355905 0.00000000 0.00000000 -0.55917385
|
||
61 0.00000000 0.00000000 0.09779552 -0.03528381 0.00000000
|
||
62 0.00000000 0.00000000 0.01577940 0.04373548 0.00000000
|
||
63 -0.01100977 -0.23742070 0.00000000 0.00000000 0.11199757
|
||
64 0.00000000 0.00000000 0.04373548 -0.01577940 0.00000000
|
||
65 0.00023715 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.14580181 -0.05260408 0.00000000
|
||
67 0.00000000 0.00000000 0.03528381 0.09779552 0.00000000
|
||
68 0.01100977 -0.23742070 0.00000000 0.00000000 0.11199757
|
||
69 0.00000000 0.00000000 0.05260408 0.14580181 0.00000000
|
||
70 0.00000000 -0.47217832 0.00000000 0.00000000 0.73535247
|
||
61 62 63 64 65
|
||
1 10.48952367 -8.14455312 0.00000000 0.00000000 0.00000000
|
||
2 -2.37622385 1.68338212 0.00000000 0.00000000 0.00000000
|
||
3 -6.89531561 5.59289618 0.00000000 0.00000000 0.00000000
|
||
4 -2.81422010 1.97969877 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.90477601 0.20753445 1.04893851
|
||
6 0.00000000 0.00000000 -0.20753445 -0.90477601 0.10202872
|
||
7 -0.05008141 -0.70948447 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 6.11105120 -1.40173217 -6.67514230
|
||
9 0.00000000 0.00000000 1.40173217 6.11105120 -0.64928139
|
||
10 0.43232031 4.25090159 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.43015800 0.09866818 0.53722415
|
||
12 0.00000000 0.00000000 -0.09866818 -0.43015800 0.05225501
|
||
13 -0.02141396 -0.35141807 0.00000000 0.00000000 0.00000000
|
||
14 -0.43937163 0.37026415 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00953741 -0.00218766 -0.00166083
|
||
17 -0.43937163 0.37026415 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00218766 0.00953741 -0.00016155
|
||
19 -0.36040843 0.34657313 0.00000000 0.00000000 0.00000000
|
||
20 0.70570164 -0.57935811 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00367248 0.00084238 0.00813669
|
||
23 0.70570164 -0.57935811 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00084238 -0.00367248 0.00079144
|
||
25 0.64492776 -0.51789675 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -3.43283441 0.78741190 3.71813100
|
||
27 0.00000000 0.00000000 -0.35214131 -1.53521022 0.16173802
|
||
28 -0.07755010 -1.05410220 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.53521022 0.35214131 1.66279873
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.55513889 0.35671247 1.64524442
|
||
32 0.00000000 0.00000000 -0.78741190 -3.43283441 0.36165720
|
||
33 -0.07755010 -1.05410220 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.35671247 -1.55513889 0.16003053
|
||
35 -0.28076824 -2.30230862 0.00000000 0.00000000 0.00000000
|
||
36 10.48953743 8.14453740 0.00000000 0.00000000 0.00000000
|
||
37 -2.37622671 -1.68337857 0.00000000 0.00000000 0.00000000
|
||
38 -6.89532497 -5.59288588 0.00000000 0.00000000 0.00000000
|
||
39 -2.81422350 -1.97969454 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.90477795 0.20753489 -1.04893681
|
||
41 0.00000000 0.00000000 -0.20753489 -0.90477795 -0.10202856
|
||
42 0.05008067 -0.70948485 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 6.11106347 -1.40173498 6.67513072
|
||
44 0.00000000 0.00000000 1.40173498 6.11106347 0.64928026
|
||
45 -0.43231555 4.25090409 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.43015899 0.09866841 -0.53722333
|
||
47 0.00000000 0.00000000 -0.09866841 -0.43015899 -0.05225493
|
||
48 0.02141353 -0.35141824 0.00000000 0.00000000 0.00000000
|
||
49 -0.43937222 -0.37026348 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00953741 0.00218766 -0.00166080
|
||
52 -0.43937222 -0.37026348 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00218766 -0.00953741 -0.00016154
|
||
54 -0.36040914 -0.34657259 0.00000000 0.00000000 0.00000000
|
||
55 0.70570256 0.57935706 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00367249 -0.00084238 0.00813668
|
||
58 0.70570256 0.57935706 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00084238 0.00367249 0.00079144
|
||
60 0.64492875 0.51789580 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -3.43284124 0.78741346 -3.71812449
|
||
62 0.00000000 0.00000000 -0.35214201 -1.53521328 -0.16173773
|
||
63 0.07754894 -1.05410276 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.53521328 0.35214201 -1.66279582
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.55514191 0.35671317 -1.64524147
|
||
67 0.00000000 0.00000000 -0.78741346 -3.43284124 -0.36165657
|
||
68 0.07754894 -1.05410276 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.35671317 -1.55514191 -0.16003025
|
||
70 0.28076560 -2.30231009 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -1.36190316 5.37101731 54.10913044 55.50381974
|
||
2 0.00000000 0.41397595 -1.14513078 -26.26295637 -26.75637905
|
||
3 0.00000000 0.96228323 -3.40703058 -31.76378457 -33.04576356
|
||
4 0.00000000 0.34816194 -1.54274034 -15.30667675 -15.43606097
|
||
5 -0.10202872 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 1.04893851 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.00571713 -1.33616597 0.04132466 -0.28394669
|
||
8 0.64928139 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -6.67514230 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.53682344 6.93244406 -0.07572089 0.97838650
|
||
11 -0.05225501 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.53722415 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.49682293 -0.53884402 0.04359528 -0.17154857
|
||
14 0.00000000 0.00315690 -0.17330063 3.51039567 3.57014210
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00016155 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00315690 -0.17330063 3.51039567 3.57014210
|
||
18 -0.00166083 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.02010658 -0.52964343 3.53603167 3.52140028
|
||
20 0.00000000 -0.08437863 0.22230132 3.27315980 3.39140512
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00079144 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.08437863 0.22230132 3.27315980 3.39140512
|
||
24 0.00813669 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.14678047 0.62679347 3.20767452 3.48711141
|
||
26 -0.36165720 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.66279873 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.59773123 -1.77267813 0.05072458 -0.25668884
|
||
29 -0.16173802 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.16003053 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.71813100 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.59773123 -1.77267813 0.05072458 -0.25668884
|
||
34 1.64524442 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.70166879 -3.54987221 -0.02043621 -0.39060969
|
||
36 0.00000000 -1.36189671 -5.37101569 54.10913771 -55.50381266
|
||
37 0.00000000 0.41397456 1.14513051 -26.26295988 26.75637561
|
||
38 0.00000000 0.96227905 3.40702959 -31.76378889 33.04575941
|
||
39 0.00000000 0.34816018 1.54273989 -15.30667877 15.43605897
|
||
40 0.10202856 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -1.04893681 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.00571803 -1.33616517 -0.04132463 -0.28394669
|
||
43 -0.64928026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 6.67513072 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.53682785 6.93243880 0.07572078 0.97838650
|
||
46 0.05225493 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.53722333 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.49682325 -0.53884363 -0.04359526 -0.17154858
|
||
49 0.00000000 0.00315668 0.17330051 3.51039614 -3.57014164
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00016154 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00315668 0.17330051 3.51039614 -3.57014164
|
||
53 -0.00166080 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.02010604 0.52964335 3.53603213 -3.52139982
|
||
55 0.00000000 -0.08437832 -0.22230122 3.27316024 -3.39140469
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00079144 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.08437832 -0.22230122 3.27316024 -3.39140469
|
||
59 0.00813668 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.14677980 -0.62679343 3.20767498 -3.48711099
|
||
61 0.36165657 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.66279582 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.59773237 -1.77267685 -0.05072455 -0.25668884
|
||
64 0.16173773 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.16003025 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.71812449 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.59773237 -1.77267685 -0.05072455 -0.25668884
|
||
69 -1.64524147 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.70167100 -3.54986923 0.02043625 -0.39060968
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.51051990 -0.53643584 0.05083806 0.11942311 0.00000000
|
||
2 -0.00082434 -0.03908997 0.24845175 -0.28385868 0.00000000
|
||
3 0.46351358 0.70608057 -2.12089684 2.14982937 0.00000000
|
||
4 -0.43512296 -1.08537422 1.16258789 -1.81253120 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.52549483
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.04460561
|
||
7 0.00692710 -0.02501146 -0.10488635 -0.08253567 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.91052854
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.16217152
|
||
10 -0.02824383 0.09670223 0.37395621 0.30233304 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.99584150
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.08453008
|
||
13 0.00177561 -0.04289809 -0.18414506 -0.15760578 0.00000000
|
||
14 -0.00561616 -0.00709779 0.01933257 -0.01571650 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00017021
|
||
17 -0.00561616 -0.00709779 0.01933257 -0.01571650 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001445
|
||
19 -0.00479130 -0.00736884 0.01443646 -0.01684931 0.00000000
|
||
20 -0.04331936 -0.07280194 0.22295720 -0.22785584 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00204102
|
||
23 -0.04331936 -0.07280194 0.22295720 -0.22785584 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017325
|
||
25 -0.04970340 -0.07019589 0.25432848 -0.22368629 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.76931206
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02920375
|
||
28 0.00520895 -0.01754697 -0.06966981 -0.05575868 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.34404681
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.34079089
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.06530156
|
||
33 0.00520895 -0.01754697 -0.06966981 -0.05575868 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02892738
|
||
35 0.01005098 -0.03751737 -0.14669380 -0.11993835 0.00000000
|
||
36 -0.51051999 0.53643594 0.05083804 -0.11942319 0.00000000
|
||
37 -0.00082433 0.03908996 0.24845183 0.28385850 0.00000000
|
||
38 0.46351343 -0.70608032 -2.12089772 -2.14982823 0.00000000
|
||
39 -0.43512273 1.08537399 1.16258886 1.81253074 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.52549473
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.04460560
|
||
42 -0.00692709 -0.02501153 0.10488631 -0.08253573 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.91052819
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.16217149
|
||
45 0.02824382 0.09670249 -0.37395605 0.30233327 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.99584135
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.08453006
|
||
48 -0.00177556 -0.04289823 0.18414503 -0.15760583 0.00000000
|
||
49 -0.00561616 0.00709779 0.01933258 0.01571649 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017021
|
||
52 -0.00561616 0.00709779 0.01933258 0.01571649 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00001445
|
||
54 -0.00479130 0.00736884 0.01443647 0.01684930 0.00000000
|
||
55 -0.04331934 0.07280192 0.22295729 0.22785572 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00204103
|
||
58 -0.04331934 0.07280192 0.22295729 0.22785572 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00017325
|
||
60 -0.04970339 0.07019585 0.25432857 0.22368616 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.76931192
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02920374
|
||
63 -0.00520895 -0.01754702 0.06966979 -0.05575872 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.34404675
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.34079083
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.06530155
|
||
68 -0.00520895 -0.01754702 0.06966979 -0.05575872 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02892737
|
||
70 -0.01005098 -0.03751747 0.14669374 -0.11993844 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.01059371 0.00000000 0.00000000 0.30040697
|
||
2 0.00000000 -0.09027141 0.00000000 0.00000000 -0.02393322
|
||
3 0.00000000 0.78867225 0.00000000 0.00000000 -0.18021211
|
||
4 0.00000000 -0.31078668 0.00000000 0.00000000 0.82979481
|
||
5 -0.04460561 0.00000000 0.58054431 -0.07969156 0.00000000
|
||
6 -0.52549483 0.00000000 -0.07969156 -0.58054431 0.00000000
|
||
7 0.00000000 -0.49261542 0.00000000 0.00000000 0.75034967
|
||
8 0.16217152 0.00000000 -2.11923653 0.29090850 0.00000000
|
||
9 1.91052854 0.00000000 0.29090850 2.11923653 0.00000000
|
||
10 0.00000000 1.78267475 0.00000000 0.00000000 -2.77592596
|
||
11 -0.08453008 0.00000000 1.20145807 -0.16492466 0.00000000
|
||
12 -0.99584150 0.00000000 -0.16492466 -1.20145807 0.00000000
|
||
13 0.00000000 -0.94403687 0.00000000 0.00000000 1.92654993
|
||
14 0.00000000 -0.00486005 0.00000000 0.00000000 0.00522171
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00001445 0.00000000 0.00135386 -0.00018584 0.00000000
|
||
17 0.00000000 -0.00486005 0.00000000 0.00000000 0.00522171
|
||
18 -0.00017021 0.00000000 -0.00018584 -0.00135386 0.00000000
|
||
19 0.00000000 -0.01238527 0.00000000 0.00000000 0.00023088
|
||
20 0.00000000 -0.09439219 0.00000000 0.00000000 0.01501365
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00017325 0.00000000 -0.00912751 0.00125294 0.00000000
|
||
23 0.00000000 -0.09439219 0.00000000 0.00000000 0.01501365
|
||
24 -0.00204102 0.00000000 0.00125294 0.00912751 0.00000000
|
||
25 0.00000000 -0.03492295 0.00000000 0.00000000 0.05530438
|
||
26 -0.06530156 0.00000000 0.84227522 -0.11561948 0.00000000
|
||
27 -0.34404681 0.00000000 -0.05170660 -0.37667693 0.00000000
|
||
28 0.00000000 -0.32032308 0.00000000 0.00000000 0.47828459
|
||
29 -0.02920375 0.00000000 0.37667693 -0.05170660 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.02892738 0.00000000 0.37980006 -0.05213532 0.00000000
|
||
32 -0.76931206 0.00000000 -0.11561948 -0.84227522 0.00000000
|
||
33 0.00000000 -0.32032308 0.00000000 0.00000000 0.47828459
|
||
34 -0.34079089 0.00000000 -0.05213532 -0.37980006 0.00000000
|
||
35 0.00000000 -0.70544434 0.00000000 0.00000000 1.09477999
|
||
36 0.00000000 -0.01059357 0.00000000 0.00000000 -0.30040691
|
||
37 0.00000000 -0.09027140 0.00000000 0.00000000 0.02393320
|
||
38 0.00000000 0.78867218 0.00000000 0.00000000 0.18021225
|
||
39 0.00000000 -0.31078655 0.00000000 0.00000000 -0.82979490
|
||
40 -0.04460560 0.00000000 -0.58054434 0.07969157 0.00000000
|
||
41 -0.52549473 0.00000000 0.07969157 0.58054434 0.00000000
|
||
42 0.00000000 0.49261529 0.00000000 0.00000000 0.75034970
|
||
43 0.16217149 0.00000000 2.11923662 -0.29090851 0.00000000
|
||
44 1.91052819 0.00000000 -0.29090851 -2.11923662 0.00000000
|
||
45 0.00000000 -1.78267427 0.00000000 0.00000000 -2.77592605
|
||
46 -0.08453006 0.00000000 -1.20145816 0.16492467 0.00000000
|
||
47 -0.99584135 0.00000000 0.16492467 1.20145816 0.00000000
|
||
48 0.00000000 0.94403659 0.00000000 0.00000000 1.92655002
|
||
49 0.00000000 -0.00486005 0.00000000 0.00000000 -0.00522172
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00001445 0.00000000 0.00135385 -0.00018584 0.00000000
|
||
52 0.00000000 -0.00486005 0.00000000 0.00000000 -0.00522172
|
||
53 0.00017021 0.00000000 -0.00018584 -0.00135385 0.00000000
|
||
54 0.00000000 -0.01238527 0.00000000 0.00000000 -0.00023088
|
||
55 0.00000000 -0.09439218 0.00000000 0.00000000 -0.01501365
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00017325 0.00000000 -0.00912748 0.00125293 0.00000000
|
||
58 0.00000000 -0.09439218 0.00000000 0.00000000 -0.01501365
|
||
59 0.00204103 0.00000000 0.00125293 0.00912748 0.00000000
|
||
60 0.00000000 -0.03492296 0.00000000 0.00000000 -0.05530441
|
||
61 -0.06530155 0.00000000 -0.84227527 0.11561948 0.00000000
|
||
62 -0.34404675 0.00000000 0.05170661 0.37667695 0.00000000
|
||
63 0.00000000 0.32032300 0.00000000 0.00000000 0.47828461
|
||
64 -0.02920374 0.00000000 -0.37667695 0.05170661 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.02892737 0.00000000 -0.37980008 0.05213532 0.00000000
|
||
67 -0.76931192 0.00000000 0.11561948 0.84227527 0.00000000
|
||
68 0.00000000 0.32032300 0.00000000 0.00000000 0.47828461
|
||
69 -0.34079083 0.00000000 0.05213532 0.37980008 0.00000000
|
||
70 0.00000000 0.70544415 0.00000000 0.00000000 1.09478003
|
||
11 12 13 14 15
|
||
1 2.15284085 -2.03808495 -0.09291268 0.00000000 0.00000000
|
||
2 0.88073327 -1.10673783 -0.04075396 0.00000000 0.00000000
|
||
3 -4.64540584 5.25854092 0.44452685 0.00000000 0.00000000
|
||
4 0.28389960 -0.58794025 -0.09041903 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.58180942 -0.33390891
|
||
6 0.00000000 0.00000000 0.00000000 0.33390891 1.58180942
|
||
7 -0.02707266 0.18698336 1.37630770 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.95774565 1.25763845
|
||
9 0.00000000 0.00000000 0.00000000 -1.25763845 -5.95774565
|
||
10 0.08340186 -0.72670640 -5.12970224 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.04370857 -0.22031958
|
||
12 0.00000000 0.00000000 0.00000000 0.22031958 1.04370857
|
||
13 0.07479991 0.57875779 0.96838369 0.00000000 0.00000000
|
||
14 0.04887154 -0.04075266 -0.02950414 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.01596753 -0.00337063
|
||
17 0.04887154 -0.04075266 -0.02950414 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00337063 0.01596753
|
||
19 0.03454911 -0.04661801 0.04832948 0.00000000 0.00000000
|
||
20 0.68013896 -0.77466014 0.06893691 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.10100783 0.02132205
|
||
23 0.68013896 -0.77466014 0.06893691 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.02132205 -0.10100783
|
||
25 0.77757157 -0.74182443 -0.55205916 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 2.34499857 -0.49501280
|
||
27 0.00000000 0.00000000 0.00000000 0.22137645 1.04871524
|
||
28 -0.02321326 0.11099928 0.91311396 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.04871524 -0.22137645
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.03533181 -0.21855131
|
||
32 0.00000000 0.00000000 0.00000000 0.49501280 2.34499857
|
||
33 -0.02321326 0.11099928 0.91311396 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.21855131 1.03533181
|
||
35 -0.02815901 0.27953081 1.98732709 0.00000000 0.00000000
|
||
36 2.15284295 2.03808271 -0.09291254 0.00000000 0.00000000
|
||
37 0.88073443 1.10673692 -0.04075392 0.00000000 0.00000000
|
||
38 -4.64541132 -5.25853609 0.44452663 0.00000000 0.00000000
|
||
39 0.28390025 0.58793998 -0.09041899 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 1.58181059 -0.33390915
|
||
41 0.00000000 0.00000000 0.00000000 0.33390915 1.58181059
|
||
42 0.02707289 0.18698338 -1.37630777 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -5.95775011 1.25763939
|
||
44 0.00000000 0.00000000 0.00000000 -1.25763939 -5.95775011
|
||
45 -0.08340275 -0.72670653 5.12970254 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 1.04370950 -0.22031978
|
||
47 0.00000000 0.00000000 0.00000000 0.22031978 1.04370950
|
||
48 -0.07479928 0.57875791 -0.96838381 0.00000000 0.00000000
|
||
49 0.04887158 0.04075261 -0.02950414 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.01596755 0.00337064
|
||
52 0.04887158 0.04075261 -0.02950414 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00337064 -0.01596755
|
||
54 0.03454916 0.04661797 0.04832948 0.00000000 0.00000000
|
||
55 0.68013973 0.77465940 0.06893694 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.10100796 -0.02132207
|
||
58 0.68013973 0.77465940 0.06893694 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.02132207 0.10100796
|
||
60 0.77757231 0.74182361 -0.55205917 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 2.34500029 -0.49501316
|
||
62 0.00000000 0.00000000 0.00000000 0.22137662 1.04871601
|
||
63 0.02321339 0.11099929 -0.91311401 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.04871601 -0.22137662
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.03533259 -0.21855147
|
||
67 0.00000000 0.00000000 0.00000000 0.49501316 2.34500029
|
||
68 0.02321339 0.11099929 -0.91311401 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.21855147 1.03533259
|
||
70 0.02815935 0.27953085 -1.98732719 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.03286571 0.05101135 1.50783639 0.58998486 0.00000000
|
||
6 -0.05101135 0.03286571 0.58998486 -1.50783639 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.13719379 -0.21294051 -5.71282722 -2.23530986 0.00000000
|
||
9 0.21294051 -0.13719379 -2.23530986 5.71282722 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -0.01612314 -0.02502497 1.14806047 0.44921206 0.00000000
|
||
12 0.02502497 -0.01612314 0.44921206 -1.14806047 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09353915
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007441
|
||
16 -0.05793684 -0.08992463 0.01107093 0.00433182 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09353915
|
||
18 0.08992463 -0.05793684 0.00433182 -0.01107093 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.65737866
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00052293
|
||
22 0.39148954 0.60763672 -0.08495631 -0.03324163 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.65737866
|
||
24 -0.60763672 0.39148954 -0.03324163 0.08495631 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.04360547 0.06768070 2.21537921 0.86683157 0.00000000
|
||
27 -0.03026773 0.01950096 0.38765886 -0.99074770 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00430533
|
||
29 0.01950096 0.03026773 0.99074770 0.38765886 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000342
|
||
31 0.03018407 0.04684914 1.00049206 0.39147163 0.00000000
|
||
32 -0.06768070 0.04360547 0.86683157 -2.21537921 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00430533
|
||
34 -0.04684914 0.03018407 0.39147163 -1.00049206 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.03286008 0.05100261 -1.50783554 -0.58998452 0.00000000
|
||
41 -0.05100261 0.03286008 -0.58998452 1.50783554 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -0.13717246 -0.21290741 5.71282418 2.23530867 0.00000000
|
||
44 0.21290741 -0.13717246 2.23530867 -5.71282418 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.01612744 -0.02503164 -1.14805953 -0.44921169 0.00000000
|
||
47 0.02503164 -0.01612744 -0.44921169 1.14805953 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.09353917
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007441
|
||
51 0.05793688 0.08992469 0.01107028 0.00433157 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.09353917
|
||
53 -0.08992469 0.05793688 0.00433157 -0.01107028 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.65737882
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00052293
|
||
57 -0.39148986 -0.60763721 -0.08495192 -0.03323991 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.65737882
|
||
59 0.60763721 -0.39148986 -0.03323991 0.08495192 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.04359720 0.06766785 -2.21537789 -0.86683105 0.00000000
|
||
62 -0.03026198 0.01949726 -0.38765863 0.99074711 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.00430533
|
||
64 0.01949726 0.03026198 -0.99074711 -0.38765863 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000342
|
||
66 0.03018034 0.04684335 -1.00049160 -0.39147144 0.00000000
|
||
67 -0.06766785 0.04359720 -0.86683105 2.21537789 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00430533
|
||
69 -0.04684335 0.03018034 -0.39147144 1.00049160 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 -0.19940470 0.00000000 0.00000000 -0.04150328
|
||
2 0.00000000 0.02084936 0.00000000 0.00000000 0.01971681
|
||
3 0.00000000 0.26602337 0.00000000 0.00000000 0.46698466
|
||
4 0.00000000 -0.57034093 0.00000000 0.00000000 -0.13339531
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.70531554 0.00000000 0.00000000 -1.14222811
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.55619311 0.00000000 0.00000000 4.35007377
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -1.82303470 0.00000000 0.00000000 -0.82058413
|
||
14 -0.00006444 -0.00901491 -0.09073780 -0.00011337 -0.04181574
|
||
15 0.10800971 0.00000000 -0.00013091 0.10477498 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00006444 -0.00901491 0.09073780 0.00011337 -0.04181574
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00226930 0.00000000 0.00000000 0.06197635
|
||
20 0.00045287 -0.02527537 0.66595504 0.00083206 0.18899120
|
||
21 -0.75907549 0.00000000 0.00096078 -0.76897865 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00045287 -0.02527537 -0.66595504 -0.00083206 0.18899120
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.15173432 0.00000000 0.00000000 -0.64392240
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000297 -1.10155399 -0.00295472 -0.00000369 -0.75576211
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 -0.00497136 0.00000000 -0.00000426 0.00341182 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00000297 -1.10155399 0.00295472 0.00000369 -0.75576211
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -2.52217730 0.00000000 0.00000000 -1.66078740
|
||
36 0.00000000 0.19940481 0.00000000 0.00000000 -0.04150336
|
||
37 0.00000000 -0.02084932 0.00000000 0.00000000 0.01971676
|
||
38 0.00000000 -0.26602346 0.00000000 0.00000000 0.46698480
|
||
39 0.00000000 0.57034091 0.00000000 0.00000000 -0.13339534
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.70531527 0.00000000 0.00000000 1.14222821
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.55619215 0.00000000 0.00000000 -4.35007421
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -1.82303456 0.00000000 0.00000000 0.82058423
|
||
49 -0.00006444 0.00901491 0.09073777 0.00011337 -0.04181573
|
||
50 0.10800973 0.00000000 0.00013091 -0.10477495 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00006444 0.00901491 -0.09073777 -0.00011337 -0.04181573
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.00226930 0.00000000 0.00000000 0.06197634
|
||
55 0.00045287 0.02527539 -0.66595488 -0.00083206 0.18899117
|
||
56 -0.75907568 0.00000000 -0.00096078 0.76897845 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00045287 0.02527539 0.66595488 0.00083206 0.18899117
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.15173429 0.00000000 0.00000000 -0.64392238
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00000297 -1.10155381 -0.00295471 -0.00000369 0.75576217
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00497137 0.00000000 -0.00000426 0.00341181 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000297 -1.10155381 0.00295471 0.00000369 0.75576217
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -2.52217691 0.00000000 0.00000000 1.66078756
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 -0.52895625 -1.32529392 1.01458151
|
||
2 0.00000000 0.00000000 -0.52317611 0.21744963 -0.13730267
|
||
3 0.00000000 0.00000000 2.75724507 4.16262294 -4.00381331
|
||
4 0.00000000 0.00000000 0.00032089 -0.22998704 0.56352575
|
||
5 0.11997114 -0.38107481 0.00000000 0.00000000 0.00000000
|
||
6 -0.38107481 -0.11997114 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.61959291 0.16272669 0.24402685
|
||
8 -0.45459495 1.44396968 0.00000000 0.00000000 0.00000000
|
||
9 1.44396968 0.45459495 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -2.26921310 -0.52955928 -0.81256669
|
||
11 0.13602268 -0.43206073 0.00000000 0.00000000 0.00000000
|
||
12 -0.43206073 -0.13602268 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 1.41271565 0.03147624 0.17341497
|
||
14 0.00000000 0.00000000 0.02852632 -0.08163947 0.08517142
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.02946215 0.09358321 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02852632 -0.08163947 0.08517142
|
||
18 0.09358321 0.02946215 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.11992313 -0.09661157 0.06513945
|
||
20 0.00000000 0.00000000 -1.04421870 -1.37561221 1.19710811
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.24396070 -0.77491370 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -1.04421870 -1.37561221 1.19710811
|
||
24 -0.77491370 -0.24396070 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.50758000 -1.21545881 1.43004148
|
||
26 0.17878124 -0.56787849 0.00000000 0.00000000 0.00000000
|
||
27 -0.25396298 -0.07995340 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.42530484 0.12643168 0.18502146
|
||
29 0.07995340 -0.25396298 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.07107011 -0.22574619 0.00000000 0.00000000 0.00000000
|
||
32 -0.56787849 -0.17878124 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.42530484 0.12643168 0.18502146
|
||
34 -0.22574619 -0.07107011 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.84907262 0.20422966 0.32982535
|
||
36 0.00000000 0.00000000 0.52895687 -1.32529434 -1.01458051
|
||
37 0.00000000 0.00000000 0.52317602 0.21744991 0.13730245
|
||
38 0.00000000 0.00000000 -2.75724702 4.16262451 4.00381043
|
||
39 0.00000000 0.00000000 -0.00032077 -0.22998747 -0.56352563
|
||
40 -0.11997117 0.38107490 0.00000000 0.00000000 0.00000000
|
||
41 0.38107490 0.11997117 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.61959309 -0.16272628 0.24402697
|
||
43 0.45459506 -1.44397003 0.00000000 0.00000000 0.00000000
|
||
44 -1.44397003 -0.45459506 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -2.26921371 0.52955779 -0.81256715
|
||
46 -0.13602270 0.43206079 0.00000000 0.00000000 0.00000000
|
||
47 0.43206079 0.13602270 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 1.41271572 -0.03147547 0.17341501
|
||
49 0.00000000 0.00000000 -0.02852628 -0.08163955 -0.08517137
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.02946215 0.09358320 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02852628 -0.08163955 -0.08517137
|
||
53 0.09358320 0.02946215 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.11992317 -0.09661156 -0.06513939
|
||
55 0.00000000 0.00000000 1.04421935 -1.37561257 -1.19710716
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.24396070 -0.77491369 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 1.04421935 -1.37561257 -1.19710716
|
||
59 -0.77491369 -0.24396070 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.50757944 -1.21546006 -1.43004064
|
||
61 -0.17878128 0.56787862 0.00000000 0.00000000 0.00000000
|
||
62 0.25396304 0.07995342 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.42530496 -0.12643139 0.18502157
|
||
64 -0.07995342 0.25396304 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.07107013 0.22574626 0.00000000 0.00000000 0.00000000
|
||
67 0.56787862 0.17878128 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.42530496 -0.12643139 0.18502157
|
||
69 0.22574626 0.07107013 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.84907287 -0.20422911 0.32982553
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 0.13441102 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.04448796 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.46241478 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.04261233 0.00000000 0.00000000
|
||
5 2.82412719 0.30877106 0.00000000 -2.99026757 0.23485367
|
||
6 0.30877106 -2.82412719 0.00000000 -0.23485367 -2.99026757
|
||
7 0.00000000 0.00000000 2.71761304 0.00000000 0.00000000
|
||
8 -8.78332583 -0.96030973 0.00000000 9.35133024 -0.73444739
|
||
9 -0.96030973 8.78332583 0.00000000 0.73444739 9.35133024
|
||
10 0.00000000 0.00000000 -8.40123656 0.00000000 0.00000000
|
||
11 0.84158662 0.09201342 0.00000000 -1.03194568 0.08104834
|
||
12 0.09201342 -0.84158662 0.00000000 -0.08104834 -1.03194568
|
||
13 0.00000000 0.00000000 0.86009630 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.02103965 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00524910 0.00057390 0.00000000 -0.00100557 0.00007898
|
||
17 0.00000000 0.00000000 0.02103965 0.00000000 0.00000000
|
||
18 0.00057390 -0.00524910 0.00000000 -0.00007898 -0.00100557
|
||
19 0.00000000 0.00000000 0.00340540 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.05920582 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00069768 0.00007628 0.00000000 -0.03063440 0.00240601
|
||
23 0.00000000 0.00000000 0.05920582 0.00000000 0.00000000
|
||
24 0.00007628 -0.00069768 0.00000000 -0.00240601 -0.03063440
|
||
25 0.00000000 0.00000000 0.22965349 0.00000000 0.00000000
|
||
26 4.26569203 0.46638206 0.00000000 -4.45840141 0.35015995
|
||
27 0.20857240 -1.90767547 0.00000000 -0.15659629 -1.99385772
|
||
28 0.00000000 0.00000000 1.86677481 0.00000000 0.00000000
|
||
29 1.90767547 0.20857240 0.00000000 -1.99385772 0.15659629
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.86257788 0.20364173 0.00000000 -2.02453347 0.15900554
|
||
32 0.46638206 -4.26569203 0.00000000 -0.35015995 -4.45840141
|
||
33 0.00000000 0.00000000 1.86677481 0.00000000 0.00000000
|
||
34 0.20364173 -1.86257788 0.00000000 -0.15900554 -2.02453347
|
||
35 0.00000000 0.00000000 3.93833796 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.13441092 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.04448793 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.46241475 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.04261241 0.00000000 0.00000000
|
||
40 2.82412872 0.30877123 0.00000000 2.99026616 -0.23485356
|
||
41 0.30877123 -2.82412872 0.00000000 0.23485356 2.99026616
|
||
42 0.00000000 0.00000000 -2.71761350 0.00000000 0.00000000
|
||
43 -8.78333060 -0.96031026 0.00000000 -9.35132582 0.73444705
|
||
44 -0.96031026 8.78333060 0.00000000 -0.73444705 -9.35132582
|
||
45 0.00000000 0.00000000 8.40123801 0.00000000 0.00000000
|
||
46 0.84158715 0.09201348 0.00000000 1.03194527 -0.08104831
|
||
47 0.09201348 -0.84158715 0.00000000 0.08104831 1.03194527
|
||
48 0.00000000 0.00000000 -0.86009650 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.02103964 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00524911 -0.00057390 0.00000000 -0.00100558 0.00007898
|
||
52 0.00000000 0.00000000 0.02103964 0.00000000 0.00000000
|
||
53 -0.00057390 0.00524911 0.00000000 -0.00007898 -0.00100558
|
||
54 0.00000000 0.00000000 0.00340542 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.05920584 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00069769 -0.00007628 0.00000000 -0.03063440 0.00240601
|
||
58 0.00000000 0.00000000 0.05920584 0.00000000 0.00000000
|
||
59 -0.00007628 0.00069769 0.00000000 -0.00240601 -0.03063440
|
||
60 0.00000000 0.00000000 0.22965347 0.00000000 0.00000000
|
||
61 4.26569429 0.46638231 0.00000000 4.45839924 -0.35015978
|
||
62 0.20857251 -1.90767648 0.00000000 0.15659621 1.99385676
|
||
63 0.00000000 0.00000000 -1.86677509 0.00000000 0.00000000
|
||
64 1.90767648 0.20857251 0.00000000 1.99385676 -0.15659621
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.86257890 0.20364184 0.00000000 2.02453252 -0.15900547
|
||
67 0.46638231 -4.26569429 0.00000000 0.35015978 4.45839924
|
||
68 0.00000000 0.00000000 -1.86677509 0.00000000 0.00000000
|
||
69 0.20364184 -1.86257890 0.00000000 0.15900547 2.02453252
|
||
70 0.00000000 0.00000000 -3.93833864 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 -0.06351712 0.00000000 0.00000000 0.76799883 0.00000000
|
||
2 0.09256181 0.00000000 0.00000000 -0.35973645 0.00000000
|
||
3 0.07966359 0.00000000 0.00000000 -0.19739627 0.00000000
|
||
4 0.38060383 0.00000000 0.00000000 -0.25175562 0.00000000
|
||
5 0.00000000 0.13961002 0.02897411 0.00000000 0.00000000
|
||
6 0.00000000 0.02897411 -0.13961002 0.00000000 0.00000000
|
||
7 3.36397502 0.00000000 0.00000000 0.77516935 0.00000000
|
||
8 0.00000000 -0.38686858 -0.08028917 0.00000000 0.00000000
|
||
9 0.00000000 -0.08028917 0.38686858 0.00000000 0.00000000
|
||
10 -10.70702449 0.00000000 0.00000000 -2.41919888 0.00000000
|
||
11 0.00000000 0.02332115 0.00483998 0.00000000 0.00000000
|
||
12 0.00000000 0.00483998 -0.02332115 0.00000000 0.00000000
|
||
13 1.44994278 0.00000000 0.00000000 0.31551547 0.00000000
|
||
14 -0.02076398 0.00000000 0.00000000 0.02128661 -0.00716308
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000464
|
||
16 0.00000000 -0.03300780 -0.00685031 0.00000000 0.00000000
|
||
17 -0.02076398 0.00000000 0.00000000 0.02128661 0.00716308
|
||
18 0.00000000 -0.00685031 0.03300780 0.00000000 0.00000000
|
||
19 0.01119860 0.00000000 0.00000000 0.01057538 0.00000000
|
||
20 -0.01474059 0.00000000 0.00000000 -0.05546402 -0.00521083
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000337
|
||
22 0.00000000 -0.02461195 -0.00510787 0.00000000 0.00000000
|
||
23 -0.01474059 0.00000000 0.00000000 -0.05546402 0.00521083
|
||
24 0.00000000 -0.00510787 0.02461195 0.00000000 0.00000000
|
||
25 -0.10467799 0.00000000 0.00000000 -0.07595438 0.00000000
|
||
26 0.00000000 -0.23921430 -0.04964559 0.00000000 0.00000000
|
||
27 0.00000000 -0.02220218 0.10697989 0.00000000 0.00000000
|
||
28 2.14454298 0.00000000 0.00000000 0.01699028 0.61166816
|
||
29 0.00000000 -0.10697989 -0.02220218 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039592
|
||
31 0.00000000 0.83293263 0.17286354 0.00000000 0.00000000
|
||
32 0.00000000 -0.04964559 0.23921430 0.00000000 0.00000000
|
||
33 2.14454298 0.00000000 0.00000000 0.01699028 -0.61166816
|
||
34 0.00000000 0.17286354 -0.83293263 0.00000000 0.00000000
|
||
35 5.19492066 0.00000000 0.00000000 1.77131639 0.00000000
|
||
36 0.06351720 0.00000000 0.00000000 0.76799871 0.00000000
|
||
37 -0.09256182 0.00000000 0.00000000 -0.35973640 0.00000000
|
||
38 -0.07966363 0.00000000 0.00000000 -0.19739623 0.00000000
|
||
39 -0.38060385 0.00000000 0.00000000 -0.25175561 0.00000000
|
||
40 0.00000000 0.13961000 0.02897411 0.00000000 0.00000000
|
||
41 0.00000000 0.02897411 -0.13961000 0.00000000 0.00000000
|
||
42 3.36397469 0.00000000 0.00000000 -0.77516916 0.00000000
|
||
43 0.00000000 -0.38686851 -0.08028916 0.00000000 0.00000000
|
||
44 0.00000000 -0.08028916 0.38686851 0.00000000 0.00000000
|
||
45 -10.70702345 0.00000000 0.00000000 2.41919827 0.00000000
|
||
46 0.00000000 0.02332115 0.00483998 0.00000000 0.00000000
|
||
47 0.00000000 0.00483998 -0.02332115 0.00000000 0.00000000
|
||
48 1.44994268 0.00000000 0.00000000 -0.31551539 0.00000000
|
||
49 0.02076399 0.00000000 0.00000000 0.02128659 -0.00716306
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000464
|
||
51 0.00000000 0.03300778 0.00685030 0.00000000 0.00000000
|
||
52 0.02076399 0.00000000 0.00000000 0.02128659 0.00716306
|
||
53 0.00000000 0.00685030 -0.03300778 0.00000000 0.00000000
|
||
54 -0.01119862 0.00000000 0.00000000 0.01057540 0.00000000
|
||
55 0.01474057 0.00000000 0.00000000 -0.05546401 -0.00521083
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000337
|
||
57 0.00000000 0.02461195 0.00510787 0.00000000 0.00000000
|
||
58 0.01474057 0.00000000 0.00000000 -0.05546401 0.00521083
|
||
59 0.00000000 0.00510787 -0.02461195 0.00000000 0.00000000
|
||
60 0.10467801 0.00000000 0.00000000 -0.07595438 0.00000000
|
||
61 0.00000000 -0.23921445 -0.04964562 0.00000000 0.00000000
|
||
62 0.00000000 -0.02220220 0.10697995 0.00000000 0.00000000
|
||
63 2.14454274 0.00000000 0.00000000 -0.01699010 -0.61166903
|
||
64 0.00000000 -0.10697995 -0.02220220 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00039592
|
||
66 0.00000000 0.83293280 0.17286358 0.00000000 0.00000000
|
||
67 0.00000000 -0.04964562 0.23921445 0.00000000 0.00000000
|
||
68 2.14454274 0.00000000 0.00000000 -0.01699010 0.61166903
|
||
69 0.00000000 0.17286358 -0.83293280 0.00000000 0.00000000
|
||
70 5.19492017 0.00000000 0.00000000 -1.77131618 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00000402 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 -0.00827122 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000402 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.00000292 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 -0.00601694 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000292 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.22131683 0.51329658 -0.32700439 0.45344637
|
||
27 0.00000000 -0.68865963 -0.29692769 -0.60836215 -0.43872243
|
||
28 0.00034287 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.29692769 -0.68865963 0.43872243 -0.60836215
|
||
30 0.70629356 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.51329658 0.22131683 0.45344637 0.32700439
|
||
33 -0.00034287 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.00000402 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 -0.00827119 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000402 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.00000292 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 -0.00601695 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000292 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.22132186 0.51330824 0.32699697 -0.45343607
|
||
62 0.00000000 -0.68867528 -0.29693443 0.60834833 0.43871247
|
||
63 -0.00034287 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.29693443 -0.68867528 -0.43871247 0.60834833
|
||
65 -0.70629455 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.51330824 0.22132186 -0.45343607 -0.32699697
|
||
68 0.00034287 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 1.38263672
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.41697412
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.98987644
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.26399389
|
||
5 0.00000000 0.00000000 0.03702078 0.00773824 0.00000000
|
||
6 0.00000000 0.00000000 0.00773824 -0.03702078 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.95918161
|
||
8 0.00000000 0.00000000 -0.04398665 -0.00919428 0.00000000
|
||
9 0.00000000 0.00000000 -0.00919428 0.04398665 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.78796723
|
||
11 0.00000000 0.00000000 -0.04461413 -0.00932544 0.00000000
|
||
12 0.00000000 0.00000000 -0.00932544 0.04461413 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.24581275
|
||
14 -0.00946801 -0.00000817 0.00000000 0.00000000 0.11848338
|
||
15 -0.00000944 0.01093272 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.06162617 -0.01288137 0.00000000
|
||
17 0.00946801 0.00000817 0.00000000 0.00000000 0.11848338
|
||
18 0.00000000 0.00000000 -0.01288137 0.06162617 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.14025365
|
||
20 -0.00275406 -0.00000238 0.00000000 0.00000000 0.09964476
|
||
21 -0.00000274 0.00318011 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.02839932 -0.00593615 0.00000000
|
||
23 0.00275406 0.00000238 0.00000000 0.00000000 0.09964476
|
||
24 0.00000000 0.00000000 -0.00593615 0.02839932 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03461376
|
||
26 0.00000000 0.00000000 0.45535797 0.09518090 0.00000000
|
||
27 0.00000000 0.00000000 0.04256619 -0.20364228 0.00000000
|
||
28 -0.61292817 -0.00052903 0.00000000 0.00000000 1.01824109
|
||
29 0.00000000 0.00000000 0.20364228 0.04256619 0.00000000
|
||
30 -0.00061087 0.70774849 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.74590800 -0.15591293 0.00000000
|
||
32 0.00000000 0.00000000 0.09518090 -0.45535797 0.00000000
|
||
33 0.61292817 0.00052903 0.00000000 0.00000000 1.01824109
|
||
34 0.00000000 0.00000000 -0.15591293 0.74590800 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.59395640
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -1.38263685
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.41697417
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.98987650
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.26399393
|
||
40 0.00000000 0.00000000 -0.03702081 -0.00773825 0.00000000
|
||
41 0.00000000 0.00000000 -0.00773825 0.03702081 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.95918170
|
||
43 0.00000000 0.00000000 0.04398674 0.00919430 0.00000000
|
||
44 0.00000000 0.00000000 0.00919430 -0.04398674 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.78796749
|
||
46 0.00000000 0.00000000 0.04461412 0.00932544 0.00000000
|
||
47 0.00000000 0.00000000 0.00932544 -0.04461412 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.24581279
|
||
49 0.00946803 0.00000817 0.00000000 0.00000000 -0.11848340
|
||
50 0.00000944 -0.01093274 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.06162620 -0.01288138 0.00000000
|
||
52 -0.00946803 -0.00000817 0.00000000 0.00000000 -0.11848340
|
||
53 0.00000000 0.00000000 -0.01288138 0.06162620 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.14025368
|
||
55 0.00275405 0.00000238 0.00000000 0.00000000 -0.09964475
|
||
56 0.00000274 -0.00318011 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.02839931 -0.00593615 0.00000000
|
||
58 -0.00275405 -0.00000238 0.00000000 0.00000000 -0.09964475
|
||
59 0.00000000 0.00000000 -0.00593615 0.02839931 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03461374
|
||
61 0.00000000 0.00000000 -0.45535791 -0.09518089 0.00000000
|
||
62 0.00000000 0.00000000 -0.04256619 0.20364225 0.00000000
|
||
63 -0.61292731 -0.00052903 0.00000000 0.00000000 1.01824109
|
||
64 0.00000000 0.00000000 -0.20364225 -0.04256619 0.00000000
|
||
65 -0.00061087 0.70774749 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.74590779 0.15591289 0.00000000
|
||
67 0.00000000 0.00000000 -0.09518089 0.45535791 0.00000000
|
||
68 0.61292731 0.00052903 0.00000000 0.00000000 1.01824109
|
||
69 0.00000000 0.00000000 0.15591289 -0.74590779 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.59395659
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 -0.00142407 0.00169859 0.00000000 0.00000000 0.00000000
|
||
6 -0.00169859 -0.00142407 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.01857782 0.02215908 0.00000000 0.00000000 0.00000000
|
||
9 -0.02215908 -0.01857782 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.02053787 -0.02449698 0.00000000 0.00000000 0.00000000
|
||
12 0.02449698 0.02053787 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.03237919 0.74614762 0.00946249
|
||
15 0.00000000 0.00000000 0.86157706 0.03738827 -0.86766183
|
||
16 0.54725675 -0.65275192 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.03237919 -0.74614762 -0.00946249
|
||
18 0.65275192 0.54725675 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.01542599 -0.35547721 -0.00467274
|
||
21 0.00000000 0.00000000 -0.41046973 -0.01781240 0.42846614
|
||
22 -0.24411688 0.29117550 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01542599 0.35547721 0.00467274
|
||
24 -0.29117550 -0.24411688 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -0.01195874 0.01426403 0.00000000 0.00000000 0.00000000
|
||
27 -0.00637907 -0.00534811 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.00039890 0.00919216 -0.00013818
|
||
29 -0.00534811 0.00637907 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.01061420 0.00046060 0.01267021
|
||
31 0.03540630 -0.04223161 0.00000000 0.00000000 0.00000000
|
||
32 -0.01426403 -0.01195874 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.00039890 -0.00919216 0.00013818
|
||
34 0.04223161 0.03540630 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -0.00142412 0.00169865 0.00000000 0.00000000 0.00000000
|
||
41 -0.00169865 -0.00142412 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -0.01857763 0.02215885 0.00000000 0.00000000 0.00000000
|
||
44 -0.02215885 -0.01857763 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.02053783 -0.02449693 0.00000000 0.00000000 0.00000000
|
||
47 0.02449693 0.02053783 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.03237927 0.74614928 -0.00946247
|
||
50 0.00000000 0.00000000 0.86157897 0.03738836 0.86765992
|
||
51 -0.54725695 0.65275216 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.03237927 -0.74614928 0.00946247
|
||
53 -0.65275216 -0.54725695 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.01542603 -0.35547804 0.00467273
|
||
56 0.00000000 0.00000000 -0.41047068 -0.01781244 -0.42846524
|
||
57 0.24411699 -0.29117564 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.01542603 0.35547804 -0.00467273
|
||
59 0.29117564 0.24411699 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 -0.01195881 0.01426412 0.00000000 0.00000000 0.00000000
|
||
62 -0.00637911 -0.00534814 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.00039889 -0.00919213 -0.00013818
|
||
64 -0.00534814 0.00637911 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 -0.01061416 -0.00046060 0.01267024
|
||
66 0.03540623 -0.04223152 0.00000000 0.00000000 0.00000000
|
||
67 -0.01426412 -0.01195881 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.00039889 0.00919213 0.00013818
|
||
69 0.04223152 0.03540623 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.33688435 0.00000000 0.00000000 1.75928693
|
||
2 0.00000000 -0.06343555 0.00000000 0.00000000 -0.14938942
|
||
3 0.00000000 -0.18884418 0.00000000 0.00000000 -2.01316258
|
||
4 0.00000000 -0.06556520 0.00000000 0.00000000 -0.46888579
|
||
5 0.00000000 0.00000000 -0.07416697 0.07454839 0.00000000
|
||
6 0.00000000 0.00000000 -0.07454839 -0.07416697 0.00000000
|
||
7 0.00000000 0.32738969 0.00000000 0.00000000 -0.09657381
|
||
8 0.00000000 0.00000000 0.26904435 -0.27042797 0.00000000
|
||
9 0.00000000 0.00000000 0.27042797 0.26904435 0.00000000
|
||
10 0.00000000 -1.13267498 0.00000000 0.00000000 1.09012406
|
||
11 0.00000000 0.00000000 -0.09394203 0.09442515 0.00000000
|
||
12 0.00000000 0.00000000 -0.09442515 -0.09394203 0.00000000
|
||
13 0.00000000 0.15397001 0.00000000 0.00000000 -0.70545462
|
||
14 0.75141718 0.40971176 0.00000000 0.00000000 -0.48784173
|
||
15 0.01092634 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.62506393 -0.62827846 0.00000000
|
||
17 -0.75141718 0.40971176 0.00000000 0.00000000 -0.48784173
|
||
18 0.00000000 0.00000000 0.62827846 0.62506393 0.00000000
|
||
19 0.00000000 -0.88471864 0.00000000 0.00000000 0.88347122
|
||
20 -0.37106256 -0.22459086 0.00000000 0.00000000 0.60834253
|
||
21 -0.00539561 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.35497002 0.35679553 0.00000000
|
||
23 0.37106256 -0.22459086 0.00000000 0.00000000 0.60834253
|
||
24 0.00000000 0.00000000 -0.35679553 -0.35497002 0.00000000
|
||
25 0.00000000 0.38062407 0.00000000 0.00000000 -0.56187919
|
||
26 0.00000000 0.00000000 -0.07359012 0.07396857 0.00000000
|
||
27 0.00000000 0.00000000 -0.03307975 -0.03291050 0.00000000
|
||
28 -0.01097272 0.23651282 0.00000000 0.00000000 -0.10618899
|
||
29 0.00000000 0.00000000 -0.03291050 0.03307975 0.00000000
|
||
30 -0.00015955 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.10880615 0.10936571 0.00000000
|
||
32 0.00000000 0.00000000 -0.07396857 -0.07359012 0.00000000
|
||
33 0.01097272 0.23651282 0.00000000 0.00000000 -0.10618899
|
||
34 0.00000000 0.00000000 -0.10936571 -0.10880615 0.00000000
|
||
35 0.00000000 0.47106474 0.00000000 0.00000000 -0.72160609
|
||
36 0.00000000 0.33688414 0.00000000 0.00000000 -1.75928750
|
||
37 0.00000000 -0.06343553 0.00000000 0.00000000 0.14938955
|
||
38 0.00000000 -0.18884392 0.00000000 0.00000000 2.01316296
|
||
39 0.00000000 -0.06556514 0.00000000 0.00000000 0.46888595
|
||
40 0.00000000 0.00000000 0.07416700 -0.07454842 0.00000000
|
||
41 0.00000000 0.00000000 0.07454842 0.07416700 0.00000000
|
||
42 0.00000000 -0.32738972 0.00000000 0.00000000 -0.09657386
|
||
43 0.00000000 0.00000000 -0.26904448 0.27042810 0.00000000
|
||
44 0.00000000 0.00000000 -0.27042810 -0.26904448 0.00000000
|
||
45 0.00000000 1.13267520 0.00000000 0.00000000 1.09012440
|
||
46 0.00000000 0.00000000 0.09394205 -0.09442516 0.00000000
|
||
47 0.00000000 0.00000000 0.09442516 0.09394205 0.00000000
|
||
48 0.00000000 -0.15397012 0.00000000 0.00000000 -0.70545464
|
||
49 -0.75141553 0.40971182 0.00000000 0.00000000 0.48784170
|
||
50 -0.01092632 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.62506372 -0.62827825 0.00000000
|
||
52 0.75141553 0.40971182 0.00000000 0.00000000 0.48784170
|
||
53 0.00000000 0.00000000 0.62827825 0.62506372 0.00000000
|
||
54 0.00000000 -0.88471876 0.00000000 0.00000000 -0.88347108
|
||
55 0.37106178 -0.22459095 0.00000000 0.00000000 -0.60834254
|
||
56 0.00539560 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.35496992 0.35679544 0.00000000
|
||
58 -0.37106178 -0.22459095 0.00000000 0.00000000 -0.60834254
|
||
59 0.00000000 0.00000000 -0.35679544 -0.35496992 0.00000000
|
||
60 0.00000000 0.38062416 0.00000000 0.00000000 0.56187911
|
||
61 0.00000000 0.00000000 0.07359018 -0.07396863 0.00000000
|
||
62 0.00000000 0.00000000 0.03307978 0.03291053 0.00000000
|
||
63 -0.01097275 -0.23651283 0.00000000 0.00000000 -0.10618908
|
||
64 0.00000000 0.00000000 0.03291053 -0.03307978 0.00000000
|
||
65 -0.00015955 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.10880620 -0.10936576 0.00000000
|
||
67 0.00000000 0.00000000 0.07396863 0.07359018 0.00000000
|
||
68 0.01097275 -0.23651283 0.00000000 0.00000000 -0.10618908
|
||
69 0.00000000 0.00000000 0.10936576 0.10880620 0.00000000
|
||
70 0.00000000 -0.47106490 0.00000000 0.00000000 -0.72160631
|
||
61 62 63 64 65
|
||
1 -10.47014081 -0.00000000 -0.00000000 7.95372500 0.00000000
|
||
2 2.36626432 0.00000000 0.00000000 -1.63811754 0.00000000
|
||
3 6.86727531 0.00000000 0.00000000 -5.46042934 0.00000000
|
||
4 2.81162770 0.00000000 0.00000000 -1.92894775 0.00000000
|
||
5 0.00000000 0.89582920 -0.18800848 0.00000000 -1.03780746
|
||
6 0.00000000 0.18800848 0.89582920 0.00000000 -0.06904838
|
||
7 0.05571060 0.00000000 0.00000000 0.74459724 0.00000000
|
||
8 0.00000000 -6.09844645 1.27988642 0.00000000 6.65063476
|
||
9 0.00000000 -1.27988642 -6.09844645 -0.00000000 0.44248629
|
||
10 -0.47298276 0.00000000 0.00000000 -4.45089613 0.00000000
|
||
11 0.00000000 0.42869163 -0.08996990 0.00000000 -0.53448591
|
||
12 0.00000000 0.08996990 0.42869163 0.00000000 -0.03556092
|
||
13 0.02449754 0.00000000 0.00000000 0.36452984 0.00000000
|
||
14 0.43985115 0.00000000 0.00000000 -0.36643832 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00939601 0.00197195 0.00000000 0.00146655
|
||
17 0.43985115 0.00000000 0.00000000 -0.36643832 0.00000000
|
||
18 0.00000000 -0.00197195 -0.00939601 0.00000000 0.00009757
|
||
19 0.36241415 0.00000000 0.00000000 -0.32718839 0.00000000
|
||
20 -0.69756076 0.00000000 0.00000000 0.56706001 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00360504 -0.00075659 0.00000000 -0.00795408
|
||
23 -0.69756076 0.00000000 0.00000000 0.56706001 0.00000000
|
||
24 0.00000000 0.00075659 0.00360504 0.00000000 -0.00052921
|
||
25 -0.63746107 0.00000000 0.00000000 0.48922403 0.00000000
|
||
26 0.00000000 3.42794087 -0.71942502 0.00000000 -3.70679557
|
||
27 0.00000000 0.32173665 1.53302176 0.00000000 -0.11029361
|
||
28 0.08801986 0.00000000 0.00000000 1.10669946 0.00000000
|
||
29 0.00000000 1.53302176 -0.32173665 0.00000000 -1.65772938
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 1.55286400 -0.32590096 0.00000000 -1.64026207
|
||
32 0.00000000 0.71942502 3.42794087 0.00000000 -0.24662401
|
||
33 0.08801986 0.00000000 0.00000000 1.10669946 0.00000000
|
||
34 0.00000000 0.32590096 1.55286400 0.00000000 -0.10913146
|
||
35 0.30358993 0.00000000 0.00000000 2.40477437 0.00000000
|
||
36 -10.47016038 0.00000000 0.00000000 -7.95370243 0.00000000
|
||
37 2.36626838 0.00000000 0.00000000 1.63811246 0.00000000
|
||
38 6.86728862 0.00000000 0.00000000 5.46041458 0.00000000
|
||
39 2.81163253 0.00000000 0.00000000 1.92894168 0.00000000
|
||
40 0.00000000 0.89583168 -0.18800900 0.00000000 1.03780530
|
||
41 0.00000000 0.18800900 0.89583168 0.00000000 0.06904824
|
||
42 -0.05570945 0.00000000 0.00000000 0.74459777 0.00000000
|
||
43 0.00000000 -6.09846223 1.27988973 0.00000000 -6.65061990
|
||
44 0.00000000 -1.27988973 -6.09846223 -0.00000000 -0.44248530
|
||
45 0.47297546 0.00000000 0.00000000 -4.45089978 0.00000000
|
||
46 0.00000000 0.42869289 -0.08997016 0.00000000 0.53448487
|
||
47 0.00000000 0.08997016 0.42869289 0.00000000 0.03556085
|
||
48 -0.02449690 0.00000000 0.00000000 0.36453009 0.00000000
|
||
49 0.43985200 0.00000000 0.00000000 0.36643736 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00939600 -0.00197195 0.00000000 0.00146652
|
||
52 0.43985200 0.00000000 0.00000000 0.36643736 0.00000000
|
||
53 0.00000000 0.00197195 0.00939600 0.00000000 0.00009757
|
||
54 0.36241512 0.00000000 0.00000000 0.32718760 0.00000000
|
||
55 -0.69756208 0.00000000 0.00000000 -0.56705851 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00360505 0.00075659 0.00000000 -0.00795407
|
||
58 -0.69756208 0.00000000 0.00000000 -0.56705851 0.00000000
|
||
59 0.00000000 -0.00075659 -0.00360505 0.00000000 -0.00052921
|
||
60 -0.63746244 0.00000000 0.00000000 -0.48922268 0.00000000
|
||
61 0.00000000 3.42794966 -0.71942687 0.00000000 3.70678722
|
||
62 0.00000000 0.32173748 1.53302569 0.00000000 0.11029336
|
||
63 -0.08801808 0.00000000 0.00000000 1.10670029 0.00000000
|
||
64 0.00000000 1.53302569 -0.32173748 0.00000000 1.65772564
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 1.55286789 -0.32590177 0.00000000 1.64025828
|
||
67 0.00000000 0.71942687 3.42794966 0.00000000 0.24662346
|
||
68 -0.08801808 0.00000000 0.00000000 1.10670029 0.00000000
|
||
69 0.00000000 0.32590177 1.55286789 0.00000000 0.10913121
|
||
70 -0.30358591 0.00000000 0.00000000 2.40477651 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -1.43210336 -5.64330509 54.11094559 55.50609655
|
||
2 0.00000000 0.42949720 1.19698517 -26.26315972 -26.75668217
|
||
3 0.00000000 1.00635947 3.58979997 -31.76415606 -33.04640532
|
||
4 0.00000000 0.36741046 1.60936881 -15.30731043 -15.43686376
|
||
5 -0.06904838 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 1.03780746 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.99259101 1.29812217 0.04123669 -0.28408409
|
||
8 0.44248629 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -6.65063476 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.49588082 -6.74825971 -0.07533877 0.97890224
|
||
11 -0.03556092 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.53448591 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.49307954 0.52479565 0.04354793 -0.17159314
|
||
14 0.00000000 0.00639543 0.18815330 3.51030094 3.57003322
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00009757 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00639543 0.18815330 3.51030094 3.57003322
|
||
18 -0.00146655 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.02220693 0.53852165 3.53593514 3.52123432
|
||
20 0.00000000 -0.08861514 -0.24049274 3.27292490 3.39117851
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00052921 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.08861514 -0.24049274 3.27292490 3.39117851
|
||
24 0.00795408 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.14989980 -0.63690529 3.20744374 3.48696332
|
||
26 -0.24662401 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.65772938 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.58899643 1.72683243 0.05064504 -0.25681677
|
||
29 -0.11029361 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.10913146 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.70679557 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.58899643 1.72683243 0.05064504 -0.25681677
|
||
34 1.64026207 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.68041873 3.45435005 -0.02063563 -0.39083307
|
||
36 0.00000000 -1.43209495 5.64330251 54.11095337 -55.50608897
|
||
37 0.00000000 0.42949540 -1.19698471 -26.26316347 26.75667849
|
||
38 0.00000000 1.00635399 -3.58979837 -31.76416069 33.04640087
|
||
39 0.00000000 0.36740819 -1.60936810 -15.30731260 15.43686161
|
||
40 0.06904824 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -1.03780530 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.99259200 1.29812122 -0.04123666 -0.28408409
|
||
43 -0.44248530 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 6.65061990 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.49588561 -6.74825340 0.07533865 0.97890224
|
||
46 0.03556085 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.53448487 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.49307988 0.52479518 -0.04354791 -0.17159315
|
||
49 0.00000000 0.00639514 -0.18815314 3.51030144 -3.57003273
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00009757 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00639514 -0.18815314 3.51030144 -3.57003273
|
||
53 -0.00146652 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.02220625 -0.53852153 3.53593563 -3.52123382
|
||
55 0.00000000 -0.08861472 0.24049258 3.27292537 -3.39117806
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00052921 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.08861472 0.24049258 3.27292537 -3.39117806
|
||
59 0.00795407 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.14989897 0.63690520 3.20744423 -3.48696287
|
||
61 0.24662346 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.65772564 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.58899768 1.72683089 -0.05064500 -0.25681677
|
||
64 0.11029336 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.10913121 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.70678722 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.58899768 1.72683089 -0.05064500 -0.25681677
|
||
69 -1.64025828 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.68042111 3.45434646 0.02063567 -0.39083306
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.56731475
|
||
2 -0.43679248
|
||
3 0.23561323
|
||
4 0.26027872
|
||
5 0.40969817
|
||
6 0.40969817
|
||
7 0.47290620
|
||
8 0.57040983
|
||
9 0.57040983
|
||
10 0.83338248
|
||
11 1.11974978
|
||
12 1.17676909
|
||
13 1.58972231
|
||
14 1.80854598
|
||
15 1.80854598
|
||
16 1.86088755
|
||
17 1.86088755
|
||
18 1.87731369
|
||
19 1.87731369
|
||
20 2.02416296
|
||
21 2.02416296
|
||
22 2.03364480
|
||
23 2.10925589
|
||
24 2.10925589
|
||
25 2.20795512
|
||
26 2.38813881
|
||
27 2.38813881
|
||
28 3.01312837
|
||
29 3.02384794
|
||
30 3.12518379
|
||
31 4.38144147
|
||
32 4.38144147
|
||
33 4.40777815
|
||
34 4.50279533
|
||
35 4.50279533
|
||
36 4.72773793
|
||
37 5.95435416
|
||
38 5.95435416
|
||
39 6.00899250
|
||
40 6.03152907
|
||
41 6.03152907
|
||
42 6.05401162
|
||
43 6.05401162
|
||
44 6.05710010
|
||
45 6.05710010
|
||
46 6.07747506
|
||
47 6.07747506
|
||
48 6.19405191
|
||
49 6.19405191
|
||
50 6.54904113
|
||
51 8.02688765
|
||
52 8.02688765
|
||
53 8.09612584
|
||
54 8.09612584
|
||
55 8.15311611
|
||
56 8.15311611
|
||
57 8.21582378
|
||
58 8.36116034
|
||
59 8.36116034
|
||
60 8.97994670
|
||
61 9.61434167
|
||
62 9.67572927
|
||
63 9.68410497
|
||
64 9.68410497
|
||
65 9.73856407
|
||
66 9.73856407
|
||
67 9.87254537
|
||
68 9.95154148
|
||
69 22.49102107
|
||
70 23.10521435
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.01244136
|
||
2 0.11044684
|
||
3 0.32494076
|
||
4 0.38384826
|
||
5 0.47916126
|
||
6 0.47916126
|
||
7 0.57061263
|
||
8 0.63761989
|
||
9 0.63761989
|
||
10 0.89497188
|
||
11 1.22542744
|
||
12 1.26110034
|
||
13 1.64938829
|
||
14 1.87846458
|
||
15 1.87846458
|
||
16 1.92643772
|
||
17 1.92643772
|
||
18 1.93127676
|
||
19 1.93127676
|
||
20 2.07000773
|
||
21 2.07000773
|
||
22 2.10886114
|
||
23 2.15475364
|
||
24 2.15475364
|
||
25 2.26445259
|
||
26 2.43234097
|
||
27 2.43234097
|
||
28 3.05335770
|
||
29 3.10099394
|
||
30 3.20425268
|
||
31 4.43199176
|
||
32 4.43199176
|
||
33 4.46194115
|
||
34 4.55159589
|
||
35 4.55159589
|
||
36 4.77135295
|
||
37 5.98806318
|
||
38 5.98806318
|
||
39 6.04230571
|
||
40 6.06439782
|
||
41 6.06439782
|
||
42 6.08655280
|
||
43 6.08655280
|
||
44 6.08961091
|
||
45 6.08961091
|
||
46 6.10990540
|
||
47 6.10990540
|
||
48 6.22636432
|
||
49 6.22636432
|
||
50 6.58410528
|
||
51 8.07319968
|
||
52 8.07319968
|
||
53 8.14189273
|
||
54 8.14189273
|
||
55 8.19845452
|
||
56 8.19845452
|
||
57 8.26100667
|
||
58 8.40505918
|
||
59 8.40505918
|
||
60 9.02082315
|
||
61 9.67856993
|
||
62 9.72888871
|
||
63 9.72888871
|
||
64 9.73268941
|
||
65 9.78269205
|
||
66 9.78269205
|
||
67 9.91624692
|
||
68 9.99887698
|
||
69 22.50365051
|
||
70 23.11822442
|
||
|
||
Total CPU time for UHF = 1.354 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.050 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.687347 | 18.703653 |
|
||
| 2 | 0.718553 | 19.552826 |
|
||
| 3 | 0.831419 | 22.624077 |
|
||
| 4 | 0.847994 | 23.075092 |
|
||
| 5 | 0.868606 | 23.635968 |
|
||
| 6 | 0.868606 | 23.635968 |
|
||
| 7 | 0.954342 | 25.968980 |
|
||
| 8 | 0.992700 | 27.012731 |
|
||
| 9 | 0.992700 | 27.012731 |
|
||
| 10 | 1.071166 | 29.147905 |
|
||
| 11 | 1.071166 | 29.147905 |
|
||
| 12 | 1.082127 | 29.446188 |
|
||
| 13 | 1.166513 | 31.742444 |
|
||
| 14 | 1.166513 | 31.742444 |
|
||
| 15 | 1.308696 | 35.611437 |
|
||
| 16 | 1.424387 | 38.759554 |
|
||
| 17 | 1.596694 | 43.448251 |
|
||
| 18 | 1.635817 | 44.512854 |
|
||
| 19 | 1.741767 | 47.395907 |
|
||
| 20 | 1.782605 | 48.507142 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -15.437421 0.338547| 0.177752 -0.937950| 0.958215 0.978523| -15.267096 -0.579259|
|
||
| 2| -11.885729 3.005412| -0.005789 -0.731409| 0.964998 0.982847| -11.891315 2.286549|
|
||
| 3| 6.411363 8.842088| -0.155171 -0.854863| 0.994352 0.973966| 6.257068 8.009482|
|
||
| 4| 7.082545 10.445043| -0.138342 -1.176295| 0.994639 0.963468| 6.944945 9.311721|
|
||
| 5| 11.148455 13.038642| -0.353198 -0.647045| 0.988446 0.977587| 10.799337 12.406100|
|
||
| 6| 11.148455 13.038642| -0.353198 -0.647045| 0.988446 0.977587| 10.799337 12.406100|
|
||
| 7| 12.868433 15.527160| -0.456944 -0.841137| 0.985652 0.970111| 12.418046 14.711164|
|
||
| 8| 15.521642 17.350521| -0.364589 -0.685842| 0.988125 0.969175| 15.161383 16.685820|
|
||
| 9| 15.521642 17.350521| -0.364589 -0.685842| 0.988125 0.969175| 15.161383 16.685820|
|
||
| 10| 22.677492 24.353425| -0.514816 -0.760030| 0.974742 0.824739| 22.175679 23.726599|
|
||
| 11| 30.469943 33.345579| -0.474347 -3.461483| 0.409885 0.091527| 30.275516 33.028761|
|
||
| 12| 32.021518 34.316288| -1.052289 -0.846991| 0.497837 0.348224| 31.497650 34.021346|
|
||
| 13| 43.258547 44.882142| -0.063558 -0.708650| 0.585533 0.110340| 43.221332 44.803949|
|
||
| 14| 49.213043 51.115625| -0.825128 -1.000984| 0.940304 0.918305| 48.437172 50.196416|
|
||
| 15| 49.213043 51.115625| -0.825128 -1.000984| 0.940304 0.918305| 48.437172 50.196416|
|
||
| 16| 50.637329 52.421041| -1.202494 -0.349355| 0.571525 0.852268| 49.950074 52.123296|
|
||
| 17| 50.637329 52.421041| -1.202494 -0.349355| 0.571525 0.852268| 49.950074 52.123296|
|
||
| 18| 51.084308 52.552717| -0.336020 -1.512976| 0.856947 0.504848| 50.796356 51.788895|
|
||
| 19| 51.084308 52.552717| -0.336020 -1.512976| 0.856947 0.504848| 50.796356 51.788895|
|
||
| 20| 55.080280 56.327779| -0.508770 -0.603297| 0.945074 0.939182| 54.599455 55.761174|
|
||
| 21| 55.080280 56.327779| -0.508770 -0.603297| 0.945074 0.939182| 54.599455 55.761174|
|
||
| 22| 55.338294 57.385034| -1.873408 -1.665178| 0.519403 0.564621| 54.365241 56.444840|
|
||
| 23| 57.395776 58.633833| -0.618515 -0.726540| 0.947889 0.941613| 56.809493 57.949714|
|
||
| 24| 57.395776 58.633833| -0.618515 -0.726540| 0.947889 0.941613| 56.809493 57.949714|
|
||
| 25| 60.081519 61.618894| -1.014217 -1.082860| 0.128851 0.684169| 59.950836 60.878034|
|
||
| 26| 64.984567 66.187369| -1.025970 -1.041811| 0.882581 0.812831| 64.079066 65.340553|
|
||
| 27| 64.984567 66.187369| -1.025970 -1.041811| 0.882581 0.812831| 64.079066 65.340553|
|
||
| 28| 81.991399 83.086095| -0.323398 -0.374624| 0.222647 0.061201| 81.919396 83.063168|
|
||
| 29| 82.283094 84.382343| -2.360536 2.443169| 0.059795 0.050696| 82.141946 84.506203|
|
||
| 30| 85.040583 87.192157| 0.342462 -1.068410| 0.106621 0.104933| 85.077096 87.080045|
|
||
| 31| 119.225095 120.600639| -0.565182 -0.565324| 0.711340 0.618409| 118.823058 120.251038|
|
||
| 32| 119.225095 120.600639| -0.565182 -0.565324| 0.711340 0.618409| 118.823058 120.251038|
|
||
| 33| 119.941753 121.415603| 0.241129 0.305051| 0.234518 0.208461| 119.998302 121.479194|
|
||
| 34| 122.527302 123.855233| -0.723892 -0.890920| 0.649037 0.721989| 122.057469 123.211999|
|
||
| 35| 122.527302 123.855233| -0.723892 -0.890920| 0.649037 0.721989| 122.057469 123.211999|
|
||
| 36| 128.648302 129.835127| -0.749271 -0.921722| 0.688572 0.671932| 128.132374 129.215793|
|
||
| 37| 162.026229 162.943499| -0.560892 -0.603885| 0.934656 0.892053| 161.501988 162.404801|
|
||
| 38| 162.026229 162.943499| -0.560892 -0.603885| 0.934656 0.892053| 161.501988 162.404801|
|
||
| 39| 163.513014 164.419513| -0.352168 -0.343728| 0.912583 0.917259| 163.191632 164.104225|
|
||
| 40| 164.126266 165.020670| -0.753163 -0.790719| 0.957605 0.955172| 163.405034 164.265397|
|
||
| 41| 164.126266 165.020670| -0.753163 -0.790719| 0.957605 0.955172| 163.405034 164.265397|
|
||
| 42| 164.738047 165.623538| -0.796651 -0.837291| 0.959362 0.957058| 163.973770 164.822201|
|
||
| 43| 164.738047 165.623538| -0.796651 -0.837291| 0.959362 0.957058| 163.973770 164.822201|
|
||
| 44| 164.822089 165.706753| -0.798873 -0.839586| 0.959125 0.956807| 164.055869 164.903432|
|
||
| 45| 164.822089 165.706753| -0.798873 -0.839586| 0.959125 0.956807| 164.055869 164.903432|
|
||
| 46| 165.376520 166.258994| -0.808751 -0.848239| 0.955073 0.952499| 164.604103 165.451047|
|
||
| 47| 165.376520 166.258994| -0.808751 -0.848239| 0.955073 0.952499| 164.604103 165.451047|
|
||
| 48| 168.548738 169.428003| -0.892711 -0.921088| 0.916040 0.849602| 167.730979 168.645445|
|
||
| 49| 168.548738 169.428003| -0.892711 -0.921088| 0.916040 0.849602| 167.730979 168.645445|
|
||
| 50| 178.208486 179.162630| -1.178082 -1.203805| 0.810094 0.693110| 177.254128 178.328262|
|
||
| 51| 218.422738 219.682953| -1.693847 -1.835750| 0.738537 0.773097| 217.171769 218.263740|
|
||
| 52| 218.422738 219.682953| -1.693847 -1.835750| 0.738537 0.773097| 217.171769 218.263740|
|
||
| 53| 220.306806 221.552186| -2.265185 -2.467003| 0.754343 0.559732| 218.598079 220.171326|
|
||
| 54| 220.306806 221.552186| -2.265185 -2.467003| 0.754343 0.559732| 218.598079 220.171326|
|
||
| 55| 221.857590 223.091311| -2.282688 -2.401324| 0.823371 0.815165| 219.978090 221.133834|
|
||
| 56| 221.857590 223.091311| -2.282688 -2.401324| 0.823371 0.815165| 219.978090 221.133834|
|
||
| 57| 223.563952 224.793441| -0.663696 -1.311815| 0.207948 0.359190| 223.425938 224.322251|
|
||
| 58| 227.518762 228.713310| -3.107084 -3.168491| 0.319938 0.269800| 226.524687 227.858451|
|
||
| 59| 227.518762 228.713310| -3.107084 -3.168491| 0.319938 0.269800| 226.524687 227.858451|
|
||
| 60| 244.356796 245.469101| -2.658326 -2.389821| 0.453585 0.390991| 243.151020 244.534703|
|
||
| 61| 261.619563 263.367303| -2.461239 -2.876774| 0.393786 0.466201| 260.650361 262.026146|
|
||
| 62| 263.290004 264.736546| -2.466503 -1.745769| 0.875113 0.825489| 261.131536 263.295434|
|
||
| 63| 263.517919 264.736546| -1.721677 -1.745769| 0.759936 0.825489| 262.209555 263.295434|
|
||
| 64| 263.517919 264.839969| -1.721677 -2.547137| 0.759936 0.863822| 262.209555 262.639695|
|
||
| 65| 264.999826 266.200610| -1.687171 -1.762582| 0.877931 0.872343| 263.518607 264.663034|
|
||
| 66| 264.999826 266.200610| -1.687171 -1.762582| 0.877931 0.872343| 263.518607 264.663034|
|
||
| 67| 268.645643 269.834823| -1.724175 -1.826479| 0.804074 0.803753| 267.259278 268.366785|
|
||
| 68| 270.795237 272.083301| -2.484547 -2.672439| 0.641019 0.627535| 269.202595 270.406253|
|
||
| 69| 612.011856 612.355521| -0.875328 -0.878376| 0.972049 0.971848| 611.160995 611.501874|
|
||
| 70| 628.724907 629.078929| -2.070143 -2.081213| 0.728908 0.725166| 627.215964 627.569703|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.579259 eV
|
||
UG0W0 HOMO-LUMO gap : -0.579259 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.015747 au
|
||
RPA@UG0W0 correlation energy: -0.029272 au
|
||
GM@UG0W0 total energy : -1.042390 au
|
||
GM@UG0W0 correlation energy: -0.055916 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.015986 | -0.435012 |
|
||
| 2 | 0.025139 | 0.684080 |
|
||
| 3 | 0.284434 | 7.739841 |
|
||
| 4 | 0.333505 | 9.075121 |
|
||
| 5 | 0.421935 | 11.481443 |
|
||
| 6 | 0.441892 | 12.024500 |
|
||
| 7 | 0.534427 | 14.542497 |
|
||
| 8 | 0.534427 | 14.542497 |
|
||
| 9 | 0.602235 | 16.387659 |
|
||
| 10 | 0.602577 | 16.396947 |
|
||
| 11 | 0.602577 | 16.396947 |
|
||
| 12 | 0.619944 | 16.869538 |
|
||
| 13 | 0.644590 | 17.540197 |
|
||
| 14 | 0.733536 | 19.960535 |
|
||
| 15 | 0.792496 | 21.564902 |
|
||
| 16 | 0.792496 | 21.564902 |
|
||
| 17 | 0.870666 | 23.692037 |
|
||
| 18 | 0.870666 | 23.692037 |
|
||
| 19 | 1.004388 | 27.330798 |
|
||
| 20 | 1.113889 | 30.310475 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -0.435012 eV f = 0.0000 <S**2> = 0.0100
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.343339
|
||
1A -> 4B = 0.225690
|
||
2A -> 1B = 0.866802
|
||
2A -> 3B = 0.265546
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.684080 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.672284
|
||
1A -> 3B = -0.238914
|
||
2A -> 2B = 0.605603
|
||
2A -> 4B = -0.337122
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.739841 eV f = 0.0000 <S**2> = 0.1568
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.660185
|
||
1A -> 3B = 0.129719
|
||
1A -> 7B = 0.127346
|
||
2A -> 2B = 0.722120
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.075121 eV f = 0.0000 <S**2> = 0.2097
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.778123
|
||
1A -> 4B = 0.311539
|
||
2A -> 1B = -0.468187
|
||
2A -> 3B = 0.198609
|
||
2A -> 7B = -0.182179
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.481443 eV f = 0.0000 <S**2> = 0.9310
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.395295
|
||
1A -> 4B = -0.237278
|
||
2A -> 1B = 0.169278
|
||
2A -> 3B = -0.855080
|
||
2A -> 7B = -0.123165
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.024500 eV f = 0.0000 <S**2> = 0.9682
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.303718
|
||
1A -> 3B = 0.455183
|
||
2A -> 2B = 0.291910
|
||
2A -> 4B = 0.771275
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.542497 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.263646
|
||
1A -> 9B = 0.108855
|
||
2A -> 5B = 0.901799
|
||
2A -> 6B = -0.318821
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 14.542497 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.108855
|
||
1A -> 9B = 0.263646
|
||
2A -> 5B = -0.318821
|
||
2A -> 6B = -0.901799
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.387659 eV f = 0.0000 <S**2> = 0.9449
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.137863
|
||
1A -> 3B = 0.825507
|
||
1A -> 7B = 0.171971
|
||
2A -> 2B = -0.118423
|
||
2A -> 4B = -0.501988
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.396947 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.764052
|
||
1A -> 6B = 0.199487
|
||
2A -> 8B = -0.596616
|
||
2A -> 9B = -0.123210
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.396947 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.199487
|
||
1A -> 6B = -0.764052
|
||
2A -> 8B = -0.123210
|
||
2A -> 9B = 0.596616
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.869538 eV f = 0.0000 <S**2> = 0.9997
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.337323
|
||
1A -> 4B = -0.515367
|
||
2A -> 3B = 0.190263
|
||
2A -> 7B = 0.752670
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.540197 eV f = 0.0000 <S**2> = 0.8641
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.710302
|
||
1A -> 10B = 0.162486
|
||
2A -> 3B = -0.337067
|
||
2A -> 7B = 0.588447
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.960535 eV f = 0.0000 <S**2> = 0.9467
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.161259
|
||
1A -> 7B = -0.920478
|
||
2A -> 2B = 0.109927
|
||
2A -> 4B = -0.106970
|
||
2A -> 10B = -0.309922
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.564902 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.604232
|
||
2A -> 8B = 0.786264
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.564902 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.604232
|
||
2A -> 9B = -0.786264
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.692037 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.904806
|
||
1A -> 9B = -0.307244
|
||
2A -> 5B = -0.267669
|
||
2A -> 6B = -0.106628
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.692037 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.307244
|
||
1A -> 9B = 0.904806
|
||
2A -> 5B = -0.106628
|
||
2A -> 6B = 0.267669
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.330798 eV f = 0.0000 <S**2> = 0.9994
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.304147
|
||
1A -> 11B = -0.113940
|
||
2A -> 10B = 0.937456
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 30.310475 eV f = 0.0000 <S**2> = 0.9992
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.115532
|
||
1A -> 10B = -0.948019
|
||
2A -> 7B = 0.160374
|
||
2A -> 11B = 0.226427
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9864748096
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.489 seconds
|
||
|
||
Total CPU time for QuAcK = 17.989 seconds
|
||
|