2685 lines
195 KiB
Plaintext
2685 lines
195 KiB
Plaintext
|
210 significant shell pairs computed in 0.000135 seconds
|
|||
|
0
|
|||
|
Computed Electron repulsion integrals Integrals in parallel in 2.943845 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 6.3305825203
|
|||
|
|
|||
|
------------------
|
|||
|
Nuclear repulsion energy = 0.1579633465
|
|||
|
------------------
|
|||
|
|
|||
|
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 = 0.946 seconds
|
|||
|
|
|||
|
|
|||
|
Lowdin orthogonalization
|
|||
|
|
|||
|
|
|||
|
************************************************
|
|||
|
* Unrestricted Hartree-Fock calculation *
|
|||
|
************************************************
|
|||
|
|
|||
|
|
|||
|
----------------------------------------------------------
|
|||
|
| # | E(UHF) | Ex(UHF) | Conv |
|
|||
|
----------------------------------------------------------
|
|||
|
| 1 | -0.9923119807 | -0.6227857495 | 1.000000 |
|
|||
|
| 2 | -0.9988444254 | -0.6252657288 | 0.014030 |
|
|||
|
| 3 | -0.9995680444 | -0.6256141961 | 0.005726 |
|
|||
|
| 4 | -0.9996664540 | -0.6257183489 | 0.002298 |
|
|||
|
| 5 | -0.9996808992 | -0.6257585453 | 0.000914 |
|
|||
|
| 6 | -0.9996830760 | -0.6257746751 | 0.000362 |
|
|||
|
| 7 | -0.9996834073 | -0.6257811432 | 0.000143 |
|
|||
|
| 8 | -0.9996834580 | -0.6257837250 | 0.000057 |
|
|||
|
| 9 | -0.9996834658 | -0.6257847518 | 0.000022 |
|
|||
|
| 10 | -0.9996834670 | -0.6257851592 | 0.000009 |
|
|||
|
| 11 | -0.9996834672 | -0.6257853206 | 0.000004 |
|
|||
|
| 12 | -0.9996834672 | -0.6257853845 | 0.000001 |
|
|||
|
| 13 | -0.9996834672 | -0.6257854098 | 0.000001 |
|
|||
|
| 14 | -0.9996834672 | -0.6257854197 | 0.000000 |
|
|||
|
| 15 | -0.9996834672 | -0.6257854237 | 0.000000 |
|
|||
|
----------------------------------------------------------
|
|||
|
|
|||
|
-------------------------------------------------
|
|||
|
Summary
|
|||
|
-------------------------------------------------
|
|||
|
One-electron energy: -1.3152718426 au
|
|||
|
One-electron a energy: -1.3152718426 au
|
|||
|
One-electron b energy: 0.0000000000 au
|
|||
|
Kinetic energy: 1.0017885154 au
|
|||
|
Kinetic a energy: 1.0017885154 au
|
|||
|
Kinetic b energy: 0.0000000000 au
|
|||
|
Potential energy: -2.3170603581 au
|
|||
|
Potential a energy: -2.3170603581 au
|
|||
|
Potential b energy: 0.0000000000 au
|
|||
|
-------------------------------------------------
|
|||
|
Two-electron energy: 0.1576250290 au
|
|||
|
Two-electron aa energy: 0.1576250290 au
|
|||
|
Two-electron ab energy: 0.0000000000 au
|
|||
|
Two-electron bb energy: 0.0000000000 au
|
|||
|
Hartree energy: 0.7834104526 au
|
|||
|
Hartree aa energy: 0.7834104526 au
|
|||
|
Hartree ab energy: 0.0000000000 au
|
|||
|
Hartree bb energy: 0.0000000000 au
|
|||
|
Exchange energy: -0.6257854237 au
|
|||
|
Exchange a energy: -0.6257854237 au
|
|||
|
Exchange b energy: 0.0000000000 au
|
|||
|
-------------------------------------------------
|
|||
|
Electronic energy: -1.1576468137 au
|
|||
|
Nuclear repulsion: 0.1579633465 au
|
|||
|
UHF energy: -0.9996834672 au
|
|||
|
-------------------------------------------------
|
|||
|
UHF HOMO a energy: -13.406056 eV
|
|||
|
UHF LUMO a energy: 6.214991 eV
|
|||
|
UHF HOMOa-LUMOa gap: 19.621047 eV
|
|||
|
-------------------------------------------------
|
|||
|
UHF HOMO b energy: 0.000000 eV
|
|||
|
UHF LUMO b energy: 0.823203 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 -0.70563820 0.72469036 -0.00348243 0.08334299 -0.08582152
|
|||
|
2 0.00350417 -0.00341983 0.14493709 0.19145403 -0.03627842
|
|||
|
3 0.00612088 -0.00465890 -1.65850911 -1.95318353 0.48643374
|
|||
|
4 0.00468019 0.00099894 1.25110460 1.58453068 -0.29155707
|
|||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
7 -0.00036775 -0.00030690 0.03692599 -0.05245842 0.56304635
|
|||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00098550 0.00074522 -0.13098887 0.18620152 -2.03659347
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
13 -0.00102745 -0.00109462 0.08752694 -0.12430494 1.07010931
|
|||
|
14 -0.00050535 0.00051084 0.01580176 0.01720382 -0.00467305
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 -0.00050535 0.00051084 0.01580176 0.01720382 -0.00467305
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 -0.00049989 0.00051209 0.01604262 0.01665472 -0.00787972
|
|||
|
20 -0.00062554 0.00070926 0.17654630 0.20370848 -0.06247198
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 -0.00062554 0.00070926 0.17654630 0.20370848 -0.06247198
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 -0.00076014 0.00058204 0.17684923 0.20426639 -0.04901247
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
28 -0.00021041 -0.00016676 0.02377786 -0.03385547 0.36767283
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 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 -0.00021041 -0.00016676 0.02377786 -0.03385547 0.36767283
|
|||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
35 -0.00050001 -0.00039983 0.05293324 -0.07528780 0.82325509
|
|||
|
36 -0.70563913 -0.72468925 -0.00348258 -0.08334296 -0.08582154
|
|||
|
37 0.00350419 0.00341984 0.14493714 -0.19145400 -0.03627829
|
|||
|
38 0.00612090 0.00465900 -1.65850962 1.95318321 0.48643261
|
|||
|
39 0.00468003 -0.00099918 1.25110501 -1.58453045 -0.29155622
|
|||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00036779 -0.00030683 -0.03692596 -0.05245863 -0.56304656
|
|||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
45 -0.00098562 0.00074498 0.13098877 0.18620227 2.03659422
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00102759 -0.00109445 -0.08752689 -0.12430534 -1.07010983
|
|||
|
49 -0.00050535 -0.00051084 0.01580177 -0.01720381 -0.00467304
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 -0.00050535 -0.00051084 0.01580177 -0.01720381 -0.00467304
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 -0.00049989 -0.00051208 0.01604263 -0.01665472 -0.00787971
|
|||
|
55 -0.00062554 -0.00070926 0.17654635 -0.20370844 -0.06247186
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 -0.00062554 -0.00070926 0.17654635 -0.20370844 -0.06247186
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 -0.00076014 -0.00058205 0.17684929 -0.20426635 -0.04901236
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00021043 -0.00016671 -0.02377784 -0.03385561 -0.36767297
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 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 0.00021043 -0.00016671 -0.02377784 -0.03385561 -0.36767297
|
|||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00050006 -0.00039973 -0.05293320 -0.07528811 -0.82325539
|
|||
|
6 7 8 9 10
|
|||
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01120817
|
|||
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04160346
|
|||
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.48238813
|
|||
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49207994
|
|||
|
5 -0.51675147 -0.10422930 -0.35546828 0.36088446 0.00000000
|
|||
|
6 -0.10422930 0.51675147 -0.36088446 -0.35546828 0.00000000
|
|||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.43737257
|
|||
|
8 1.86590955 0.37635585 1.28276722 -1.30231243 0.00000000
|
|||
|
9 0.37635585 -1.86590955 1.30231243 1.28276722 0.00000000
|
|||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 1.57341572
|
|||
|
11 -1.04189346 -0.21015097 -0.74019713 0.75147533 0.00000000
|
|||
|
12 -0.21015097 1.04189346 -0.75147533 -0.74019713 0.00000000
|
|||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.03641213
|
|||
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00217611
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00036045 0.00007270 -0.00024781 0.00025159 0.00000000
|
|||
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00217611
|
|||
|
18 0.00007270 -0.00036045 -0.00025159 -0.00024781 0.00000000
|
|||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00649240
|
|||
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05165083
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 -0.00153754 -0.00031012 0.00105081 -0.00106682 0.00000000
|
|||
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.05165083
|
|||
|
24 -0.00031012 0.00153754 0.00106682 0.00105081 0.00000000
|
|||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03179693
|
|||
|
26 -0.75276584 -0.15183363 -0.51676129 0.52463505 0.00000000
|
|||
|
27 -0.06790207 0.33664712 -0.23462393 -0.23110267 0.00000000
|
|||
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233937
|
|||
|
29 -0.33664712 -0.06790207 -0.23110267 0.23462393 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 -0.33675743 -0.06792432 -0.23102630 0.23454640 0.00000000
|
|||
|
32 -0.15183363 0.75276584 -0.52463505 -0.51676129 0.00000000
|
|||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233937
|
|||
|
34 -0.06792432 0.33675743 -0.23454640 -0.23102630 0.00000000
|
|||
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63016209
|
|||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01120816
|
|||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.04160353
|
|||
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.48238861
|
|||
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.49208014
|
|||
|
40 -0.51675401 -0.10422981 0.35546635 -0.36088250 0.00000000
|
|||
|
41 -0.10422981 0.51675401 0.36088250 0.35546635 0.00000000
|
|||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.43737222
|
|||
|
43 1.86591872 0.37635770 -1.28276023 1.30230534 0.00000000
|
|||
|
44 0.37635770 -1.86591872 -1.30230534 -1.28276023 0.00000000
|
|||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.57341444
|
|||
|
46 -1.04189879 -0.21015204 0.74019325 -0.75147140 0.00000000
|
|||
|
47 -0.21015204 1.04189879 0.75147140 0.74019325 0.00000000
|
|||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.03641151
|
|||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00217612
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -0.00036045 -0.00007270 -0.00024781 0.00025159 0.00000000
|
|||
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00217612
|
|||
|
53 -0.00007270 0.00036045 -0.00025159 -0.00024781 0.00000000
|
|||
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00649241
|
|||
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.05165090
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00153753 0.00031012 0.00105082 -0.00106683 0.00000000
|
|||
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.05165090
|
|||
|
59 0.00031012 -0.00153753 0.00106683 0.00105082 0.00000000
|
|||
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03179697
|
|||
|
61 -0.75276954 -0.15183438 0.51675847 -0.52463220 0.00000000
|
|||
|
62 -0.06790240 0.33664877 0.23462265 0.23110141 0.00000000
|
|||
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233914
|
|||
|
64 -0.33664877 -0.06790240 0.23110141 -0.23462265 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -0.33675908 -0.06792465 0.23102504 -0.23454512 0.00000000
|
|||
|
67 -0.15183438 0.75276954 0.52463220 0.51675847 0.00000000
|
|||
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28233914
|
|||
|
69 -0.06792465 0.33675908 0.23454512 0.23102504 0.00000000
|
|||
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63016158
|
|||
|
11 12 13 14 15
|
|||
|
1 2.10702834 2.01721009 0.04599542 0.00000000 0.00000000
|
|||
|
2 0.91466478 0.95816332 -0.03224503 0.00000000 0.00000000
|
|||
|
3 -4.86495251 -4.84034765 -0.10026869 0.00000000 0.00000000
|
|||
|
4 0.44611532 0.65034116 0.05556363 0.00000000 0.00000000
|
|||
|
5 0.00000000 0.00000000 0.00000000 -0.05297393 -1.59223221
|
|||
|
6 0.00000000 0.00000000 0.00000000 1.59223221 -0.05297393
|
|||
|
7 -0.08433213 0.04104901 -1.55771946 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.00000000 0.00000000 0.20102123 6.04207532
|
|||
|
9 0.00000000 0.00000000 0.00000000 -6.04207532 0.20102123
|
|||
|
10 0.31078389 -0.14723971 5.89898087 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 -0.03802145 -1.14280696
|
|||
|
12 0.00000000 0.00000000 0.00000000 1.14280696 -0.03802145
|
|||
|
13 -0.08925704 0.11381299 -1.06266816 0.00000000 0.00000000
|
|||
|
14 0.04530764 0.04028453 -0.00189085 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00007606 0.00228610
|
|||
|
17 0.04530764 0.04028453 -0.00189085 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 -0.00228610 0.00007606
|
|||
|
19 0.04619043 0.04201830 0.01467863 0.00000000 0.00000000
|
|||
|
20 0.70282684 0.68757429 0.05451116 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 -0.00048322 -0.01452421
|
|||
|
23 0.70282684 0.68757429 0.05451116 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.01452421 -0.00048322
|
|||
|
25 0.70134786 0.67540025 -0.04841072 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 -0.07832736 -2.35427783
|
|||
|
27 0.00000000 0.00000000 0.00000000 1.05286505 -0.03502906
|
|||
|
28 -0.05605072 0.02624587 -1.03162995 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 -0.03502906 -1.05286505
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 -0.03503625 -1.05308117
|
|||
|
32 0.00000000 0.00000000 0.00000000 2.35427783 -0.07832736
|
|||
|
33 -0.05605072 0.02624587 -1.03162995 0.00000000 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 1.05308117 -0.03503625
|
|||
|
35 -0.12616874 0.05902808 -2.30877001 0.00000000 0.00000000
|
|||
|
36 2.10703908 -2.01719890 0.04599534 0.00000000 0.00000000
|
|||
|
37 0.91466988 -0.95815847 -0.03224506 0.00000000 0.00000000
|
|||
|
38 -4.86497818 4.84032176 -0.10026839 0.00000000 0.00000000
|
|||
|
39 0.44611877 -0.65033879 0.05556349 0.00000000 0.00000000
|
|||
|
40 0.00000000 0.00000000 0.00000000 -0.05297411 -1.59223766
|
|||
|
41 0.00000000 0.00000000 0.00000000 1.59223766 -0.05297411
|
|||
|
42 0.08433193 0.04104941 1.55772017 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 0.20102192 6.04209605
|
|||
|
44 0.00000000 0.00000000 0.00000000 -6.04209605 0.20102192
|
|||
|
45 -0.31078317 -0.14724122 -5.89898359 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 -0.03802158 -1.14281098
|
|||
|
47 0.00000000 0.00000000 0.00000000 1.14281098 -0.03802158
|
|||
|
48 0.08925647 0.11381342 1.06266877 0.00000000 0.00000000
|
|||
|
49 0.04530785 -0.04028429 -0.00189085 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 -0.00007606 -0.00228610
|
|||
|
52 0.04530785 -0.04028429 -0.00189085 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.00228610 -0.00007606
|
|||
|
54 0.04619065 -0.04201806 0.01467862 0.00000000 0.00000000
|
|||
|
55 0.70283047 -0.68757054 0.05451112 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00048322 0.01452421
|
|||
|
58 0.70283047 -0.68757054 0.05451112 0.00000000 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 -0.01452421 0.00048322
|
|||
|
60 0.70135143 -0.67539650 -0.04841079 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 -0.07832763 -2.35428588
|
|||
|
62 0.00000000 0.00000000 0.00000000 1.05286865 -0.03502918
|
|||
|
63 0.05605059 0.02624614 1.03163042 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 -0.03502918 -1.05286865
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 -0.03503637 -1.05308477
|
|||
|
67 0.00000000 0.00000000 0.00000000 2.35428588 -0.07832763
|
|||
|
68 0.05605059 0.02624614 1.03163042 0.00000000 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 1.05308477 -0.03503637
|
|||
|
70 0.12616846 0.05902869 2.30877105 0.00000000 0.00000000
|
|||
|
16 17 18 19 20
|
|||
|
1 0.00000000 0.00000000 -0.06865885 0.00000000 0.00000000
|
|||
|
2 0.00000000 0.00000000 -0.05873754 0.00000000 0.00000000
|
|||
|
3 0.00000000 0.00000000 0.33561666 0.00000000 0.00000000
|
|||
|
4 0.00000000 0.00000000 -0.19044086 0.00000000 0.00000000
|
|||
|
5 0.38464812 1.54600606 0.00000000 0.01090946 -0.02651703
|
|||
|
6 -1.54600606 0.38464812 0.00000000 0.02651703 0.01090946
|
|||
|
7 0.00000000 0.00000000 -1.52360074 0.00000000 0.00000000
|
|||
|
8 -1.46161962 -5.87464922 0.00000000 -0.04226634 0.10273447
|
|||
|
9 5.87464922 -1.46161962 0.00000000 -0.10273447 -0.04226634
|
|||
|
10 0.00000000 0.00000000 5.81371074 0.00000000 0.00000000
|
|||
|
11 0.28166914 1.13210534 0.00000000 0.00943124 -0.02292399
|
|||
|
12 -1.13210534 0.28166914 0.00000000 0.02292399 0.00943124
|
|||
|
13 0.00000000 0.00000000 -1.21169238 0.00000000 0.00000000
|
|||
|
14 0.00000000 0.00000000 0.01727211 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00062757 0.00252238 0.00000000 0.03953752 -0.09610167
|
|||
|
17 0.00000000 0.00000000 0.01727211 0.00000000 0.00000000
|
|||
|
18 -0.00252238 0.00062757 0.00000000 0.09610167 0.03953752
|
|||
|
19 0.00000000 0.00000000 -0.04027564 0.00000000 0.00000000
|
|||
|
20 0.00000000 0.00000000 -0.17160956 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 -0.00406545 -0.01634016 0.00000000 -0.29015820 0.70527153
|
|||
|
23 0.00000000 0.00000000 -0.17160956 0.00000000 0.00000000
|
|||
|
24 0.01634016 -0.00406545 0.00000000 -0.70527153 -0.29015820
|
|||
|
25 0.00000000 0.00000000 0.22274293 0.00000000 0.00000000
|
|||
|
26 0.56810651 2.28337553 0.00000000 0.01586849 -0.03857067
|
|||
|
27 -1.02115658 0.25406496 0.00000000 0.01724933 0.00709660
|
|||
|
28 0.00000000 0.00000000 -1.00332428 0.00000000 0.00000000
|
|||
|
29 0.25406496 1.02115658 0.00000000 0.00709660 -0.01724933
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.25400990 1.02093531 0.00000000 0.00708572 -0.01722288
|
|||
|
32 -2.28337553 0.56810651 0.00000000 0.03857067 0.01586849
|
|||
|
33 0.00000000 0.00000000 -1.00332428 0.00000000 0.00000000
|
|||
|
34 -1.02093531 0.25400990 0.00000000 0.01722288 0.00708572
|
|||
|
35 0.00000000 0.00000000 -2.24063837 0.00000000 0.00000000
|
|||
|
36 0.00000000 0.00000000 0.06865890 0.00000000 0.00000000
|
|||
|
37 0.00000000 0.00000000 0.05873752 0.00000000 0.00000000
|
|||
|
38 0.00000000 0.00000000 -0.33561681 0.00000000 0.00000000
|
|||
|
39 0.00000000 0.00000000 0.19044090 0.00000000 0.00000000
|
|||
|
40 -0.38464679 -1.54600071 0.00000000 0.01090798 -0.02651342
|
|||
|
41 1.54600071 -0.38464679 0.00000000 0.02651342 0.01090798
|
|||
|
42 0.00000000 0.00000000 -1.52360008 0.00000000 0.00000000
|
|||
|
43 1.46161457 5.87462894 0.00000000 -0.04226059 0.10272049
|
|||
|
44 -5.87462894 1.46161457 0.00000000 -0.10272049 -0.04226059
|
|||
|
45 0.00000000 0.00000000 5.81370828 0.00000000 0.00000000
|
|||
|
46 -0.28166819 -1.13210153 0.00000000 0.00942996 -0.02292087
|
|||
|
47 1.13210153 -0.28166819 0.00000000 0.02292087 0.00942996
|
|||
|
48 0.00000000 0.00000000 -1.21169196 0.00000000 0.00000000
|
|||
|
49 0.00000000 0.00000000 -0.01727212 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00062757 0.00252239 0.00000000 -0.03954224 0.09611313
|
|||
|
52 0.00000000 0.00000000 -0.01727212 0.00000000 0.00000000
|
|||
|
53 -0.00252239 0.00062757 0.00000000 -0.09611313 -0.03954224
|
|||
|
54 0.00000000 0.00000000 0.04027568 0.00000000 0.00000000
|
|||
|
55 0.00000000 0.00000000 0.17160971 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 -0.00406546 -0.01634018 0.00000000 0.29019285 -0.70535574
|
|||
|
58 0.00000000 0.00000000 0.17160971 0.00000000 0.00000000
|
|||
|
59 0.01634018 -0.00406546 0.00000000 0.70535574 0.29019285
|
|||
|
60 0.00000000 0.00000000 -0.22274311 0.00000000 0.00000000
|
|||
|
61 -0.56810454 -2.28336761 0.00000000 0.01586633 -0.03856541
|
|||
|
62 1.02115304 -0.25406407 0.00000000 0.01724698 0.00709564
|
|||
|
63 0.00000000 0.00000000 -1.00332384 0.00000000 0.00000000
|
|||
|
64 -0.25406407 -1.02115304 0.00000000 0.00709564 -0.01724698
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -0.25400902 -1.02093177 0.00000000 0.00708476 -0.01722054
|
|||
|
67 2.28336761 -0.56810454 0.00000000 0.03856541 0.01586633
|
|||
|
68 0.00000000 0.00000000 -1.00332384 0.00000000 0.00000000
|
|||
|
69 1.02093177 -0.25400902 0.00000000 0.01722054 0.00708476
|
|||
|
70 0.00000000 0.00000000 -2.24063739 0.00000000 0.00000000
|
|||
|
21 22 23 24 25
|
|||
|
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 -0.00431508
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03285616
|
|||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.01671852
|
|||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.12729928
|
|||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00371897
|
|||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02831720
|
|||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
14 -0.08986665 0.00005970 -0.09012179 -0.00002238 0.00000000
|
|||
|
15 0.00006893 0.10376907 -0.00002584 0.10406368 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.01352388
|
|||
|
17 0.08986665 -0.00005970 0.09012179 0.00002238 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.10297443
|
|||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
20 0.65967220 -0.00043820 0.66156307 0.00016426 0.00000000
|
|||
|
21 -0.00050599 -0.76172385 0.00018967 -0.76390723 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.09931128
|
|||
|
23 -0.65967220 0.00043820 -0.66156307 -0.00016426 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.75618272
|
|||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.00627834
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.02137903
|
|||
|
28 0.00001261 -0.00000001 0.00001214 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.00280776
|
|||
|
30 -0.00000001 -0.00001456 0.00000000 -0.00001402 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00280961
|
|||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.04780495
|
|||
|
33 -0.00001261 0.00000001 -0.00001214 -0.00000000 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02139314
|
|||
|
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 0.00431551
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03285945
|
|||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.01672019
|
|||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.12731202
|
|||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00371934
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02832006
|
|||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
49 -0.09012421 0.00005987 0.08986422 0.00002231 0.00000000
|
|||
|
50 0.00006913 0.10406647 0.00002576 -0.10376626 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.01352226
|
|||
|
52 0.09012421 -0.00005987 -0.08986422 -0.00002231 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.10296212
|
|||
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
55 0.66156289 -0.00043946 -0.65967238 -0.00016379 0.00000000
|
|||
|
56 -0.00050744 -0.76390702 -0.00018913 0.76172405 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.09929942
|
|||
|
58 -0.66156289 0.00043946 0.65967238 0.00016379 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.75609243
|
|||
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00627897
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02138117
|
|||
|
63 -0.00001264 0.00000001 0.00001210 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00280804
|
|||
|
65 0.00000001 0.00001460 0.00000000 -0.00001397 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00280989
|
|||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.04780974
|
|||
|
68 0.00001264 -0.00000001 -0.00001210 -0.00000000 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02139527
|
|||
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 27 28 29 30
|
|||
|
1 0.00000000 -0.05230857 0.08824377 -1.31791323 1.19912144
|
|||
|
2 0.00000000 -0.01224999 0.07087834 0.18729648 -0.10150658
|
|||
|
3 0.00000000 0.12637292 -0.35998107 4.30762456 -4.34528106
|
|||
|
4 0.00000000 -0.03194864 0.17860174 -0.29884910 0.45315959
|
|||
|
5 0.03285616 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
6 0.00431508 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 -0.13018872 0.54758894 0.02231583 0.03431870
|
|||
|
8 -0.12729928 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
9 -0.01671852 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00000000 0.50656360 -2.11529960 -0.05889547 -0.13094850
|
|||
|
11 0.02831720 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
12 0.00371897 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 -0.11083246 0.48833721 0.01539596 0.06038648
|
|||
|
14 0.00000000 0.04976207 0.05020239 -0.09247107 0.08782218
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 -0.10297443 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.04976207 0.05020239 -0.09247107 0.08782218
|
|||
|
18 -0.01352388 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 -0.10543561 -0.09385124 -0.09403383 0.08563291
|
|||
|
20 0.00000000 -0.39599112 -0.31962798 -1.33967119 1.33957586
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.75618272 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 -0.39599112 -0.31962798 -1.33967119 1.33957586
|
|||
|
24 0.09931128 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 0.74399942 0.75516962 -1.33243191 1.36023836
|
|||
|
26 0.04780495 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
27 0.00280776 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 -0.08441839 0.35739267 0.01585535 0.02196959
|
|||
|
29 0.02137903 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.02139314 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
32 0.00627834 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 -0.08441839 0.35739267 0.01585535 0.02196959
|
|||
|
34 0.00280961 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
35 0.00000000 -0.18893812 0.79771780 0.03671825 0.04960240
|
|||
|
36 0.00000000 -0.05230819 -0.08824398 -1.31791655 -1.19911762
|
|||
|
37 0.00000000 -0.01224970 -0.07087837 0.18729672 0.10150601
|
|||
|
38 0.00000000 0.12637140 0.35998159 4.30763686 4.34526886
|
|||
|
39 0.00000000 -0.03194788 -0.17860188 -0.29885042 -0.45315878
|
|||
|
40 -0.03285945 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
41 -0.00431551 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 0.13018619 0.54758917 -0.02231574 0.03431878
|
|||
|
43 0.12731202 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
44 0.01672019 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
45 0.00000000 -0.50655385 -2.11530053 0.05889516 -0.13094866
|
|||
|
46 -0.02832006 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
47 -0.00371934 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 0.11083024 0.48833746 -0.01539581 0.06038651
|
|||
|
49 0.00000000 0.04976225 -0.05020219 -0.09247132 -0.08782192
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -0.10296212 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 0.04976225 -0.05020219 -0.09247132 -0.08782192
|
|||
|
53 -0.01352226 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 -0.10543596 0.09385083 -0.09403408 -0.08563265
|
|||
|
55 0.00000000 -0.39599231 0.31962642 -1.33967498 -1.33957207
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.75609243 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 -0.39599231 0.31962642 -1.33967498 -1.33957207
|
|||
|
59 0.09929942 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 0.74400229 -0.75516674 -1.33243576 -1.36023460
|
|||
|
61 -0.04780974 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
62 -0.00280804 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 0.08441673 0.35739282 -0.01585530 0.02196964
|
|||
|
64 -0.02138117 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -0.02139527 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 -0.00627897 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 0.08441673 0.35739282 -0.01585530 0.02196964
|
|||
|
69 -0.00280989 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00000000 0.18893444 0.79771811 -0.03671812 0.04960251
|
|||
|
31 32 33 34 35
|
|||
|
1 0.06327457 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
2 -0.03463519 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
3 0.00915536 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
4 0.00467409 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
5 0.00000000 -0.21131649 -2.88499183 -0.56629703 -2.87223147
|
|||
|
6 0.00000000 -2.88499183 0.21131649 2.87223147 -0.56629703
|
|||
|
7 -2.80575217 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.65743586 8.97562268 1.76394832 8.94666162
|
|||
|
9 0.00000000 8.97562268 -0.65743586 -8.94666162 1.76394832
|
|||
|
10 8.69684387 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
11 0.00000000 -0.06591919 -0.89995967 -0.18029405 -0.91444279
|
|||
|
12 0.00000000 -0.89995967 0.06591919 0.91444279 -0.18029405
|
|||
|
13 -0.82806177 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
14 0.00066166 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00003224 0.00044016 -0.00009729 -0.00049343
|
|||
|
17 0.00066166 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00044016 -0.00003224 0.00049343 -0.00009729
|
|||
|
19 0.00447368 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
20 -0.02637704 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00012492 0.00170551 -0.00033952 -0.00172201
|
|||
|
23 -0.02637704 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00170551 -0.00012492 0.00172201 -0.00033952
|
|||
|
25 -0.01047781 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 0.00000000 -0.31630657 -4.31836567 -0.84669184 -4.29438058
|
|||
|
27 0.00000000 -1.93123184 0.14145660 1.92050538 -0.37865210
|
|||
|
28 -1.88066305 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
29 0.00000000 -0.14145660 -1.93123184 -0.37865210 -1.92050538
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 -0.14150789 -1.93193211 -0.37850846 -1.91977680
|
|||
|
32 0.00000000 -4.31836567 0.31630657 4.29438058 -0.84669184
|
|||
|
33 -1.88066305 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
34 0.00000000 -1.93193211 0.14150789 1.91977680 -0.37850846
|
|||
|
35 -4.21175244 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
36 0.06327446 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
37 -0.03463521 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
38 0.00915556 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
39 0.00467401 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
40 0.00000000 -0.21131756 -2.88500644 0.56629423 2.87221730
|
|||
|
41 0.00000000 -2.88500644 0.21131756 -2.87221730 0.56629423
|
|||
|
42 2.80575436 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.65743920 8.97566817 -1.76393962 -8.94661751
|
|||
|
44 0.00000000 8.97566817 -0.65743920 8.94661751 -1.76393962
|
|||
|
45 -8.69685073 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 0.00000000 -0.06591953 -0.89996433 0.18029318 0.91443837
|
|||
|
47 0.00000000 -0.89996433 0.06591953 -0.91443837 0.18029318
|
|||
|
48 0.82806256 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
49 0.00066165 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 -0.00003224 -0.00044017 -0.00009729 -0.00049343
|
|||
|
52 0.00066165 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
53 0.00000000 -0.00044017 0.00003224 0.00049343 -0.00009729
|
|||
|
54 0.00447369 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
55 -0.02637704 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 -0.00012492 -0.00170550 -0.00033952 -0.00172202
|
|||
|
58 -0.02637704 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
59 0.00000000 -0.00170550 0.00012492 0.00172202 -0.00033952
|
|||
|
60 -0.01047783 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
61 0.00000000 -0.31630817 -4.31838749 0.84668766 4.29435934
|
|||
|
62 0.00000000 -1.93124160 0.14145732 -1.92049588 0.37865023
|
|||
|
63 1.88066450 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
64 0.00000000 -0.14145732 -1.93124160 0.37865023 1.92049588
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 -0.14150861 -1.93194187 0.37850658 1.91976730
|
|||
|
67 0.00000000 -4.31838749 0.31630817 -4.29435934 0.84668766
|
|||
|
68 1.88066450 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
69 0.00000000 -1.93194187 0.14150861 -1.91976730 0.37850658
|
|||
|
70 4.21175567 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
36 37 38 39 40
|
|||
|
1 -0.02381177 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
2 -0.05077684 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
3 0.23729924 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
4 -0.15440633 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
5 0.00000000 -0.00055421 -0.00326404 -0.00324034 0.00086624
|
|||
|
6 0.00000000 0.00326404 -0.00055421 -0.00086624 -0.00324034
|
|||
|
7 -3.10763415 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.00169781 0.00999925 0.00994928 -0.00265972
|
|||
|
9 0.00000000 -0.00999925 0.00169781 0.00265972 0.00994928
|
|||
|
10 9.74364967 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
11 0.00000000 -0.00026325 -0.00155043 -0.00154156 0.00041210
|
|||
|
12 0.00000000 0.00155043 -0.00026325 -0.00041210 -0.00154156
|
|||
|
13 -1.09722059 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
14 0.00178090 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000273 0.00001605 -0.00002849 0.00000762
|
|||
|
17 0.00178090 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
18 0.00000000 -0.00001605 0.00000273 -0.00000762 -0.00002849
|
|||
|
19 -0.00597785 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
20 -0.02111813 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 -0.00000520 -0.00003064 0.00002538 -0.00000678
|
|||
|
23 -0.02111813 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00003064 -0.00000520 0.00000678 0.00002538
|
|||
|
25 -0.04955270 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 0.00000000 -0.07174808 -0.42256038 0.42233722 -0.11290269
|
|||
|
27 0.00000000 0.18897477 -0.03208672 0.05049163 0.18887497
|
|||
|
28 -2.07003267 0.00000000 0.00000000 0.00000000 -0.00000000
|
|||
|
29 0.00000000 -0.03208672 -0.18897476 0.18887497 -0.05049163
|
|||
|
30 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
|
|||
|
31 0.00000000 0.12667119 0.74603006 -0.76532260 0.20459240
|
|||
|
32 0.00000000 0.42256038 -0.07174808 0.11290269 0.42233722
|
|||
|
33 -2.07003267 0.00000000 0.00000000 -0.00000000 0.00000000
|
|||
|
34 0.00000000 -0.74603006 0.12667119 -0.20459240 -0.76532260
|
|||
|
35 -4.61633377 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
36 0.02381191 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
37 0.05077680 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
38 -0.23729927 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
39 0.15440630 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
40 0.00000000 -0.00053096 -0.00312709 0.00336752 -0.00090023
|
|||
|
41 0.00000000 0.00312709 -0.00053096 0.00090023 0.00336752
|
|||
|
42 -3.10763220 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00162642 0.00957878 -0.01033887 0.00276387
|
|||
|
44 0.00000000 -0.00957878 0.00162642 -0.00276387 -0.01033887
|
|||
|
45 9.74364360 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 0.00000000 -0.00025219 -0.00148528 0.00160197 -0.00042825
|
|||
|
47 0.00000000 0.00148528 -0.00025219 0.00042825 0.00160197
|
|||
|
48 -1.09722002 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
49 -0.00178090 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 -0.00000292 -0.00001721 -0.00002781 0.00000744
|
|||
|
52 -0.00178090 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00001721 -0.00000292 -0.00000744 -0.00002781
|
|||
|
54 0.00597784 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
55 0.02111811 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000538 0.00003166 0.00002413 -0.00000645
|
|||
|
58 0.02111811 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
59 0.00000000 -0.00003166 0.00000538 0.00000645 0.00002413
|
|||
|
60 0.04955269 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
61 0.00000000 -0.07465999 -0.43971007 -0.40517832 0.10831564
|
|||
|
62 0.00000000 0.19664434 -0.03338897 -0.04844023 -0.18120127
|
|||
|
63 -2.07003135 0.00000000 -0.00000000 0.00000000 -0.00000000
|
|||
|
64 0.00000000 -0.03338897 -0.19664434 -0.18120127 0.04844023
|
|||
|
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|||
|
66 0.00000000 0.13195065 0.77712346 0.73501235 -0.19648961
|
|||
|
67 0.00000000 0.43971006 -0.07465999 -0.10831564 -0.40517832
|
|||
|
68 -2.07003135 -0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
69 0.00000000 -0.77712346 0.13195065 0.19648961 0.73501235
|
|||
|
70 -4.61633082 0.00000000 0.00000000 0.00000000 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 0.00001127 0.00000007 0.00001660 -0.00000011 0.00000000
|
|||
|
15 0.00000008 -0.00001302 -0.00000013 -0.00001917 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 -0.00001127 -0.00000007 -0.00001660 0.00000011 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 -0.00001606 -0.00000010 -0.00002220 0.00000015 0.00000000
|
|||
|
21 -0.00000011 0.00001855 0.00000017 0.00002563 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00001606 0.00000010 0.00002220 -0.00000015 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 0.00000000 -0.00000000 0.00000000 0.00726209
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.08544061
|
|||
|
28 0.50269066 0.00299785 0.70517502 -0.00461553 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.00974312
|
|||
|
30 0.00346162 -0.58045715 -0.00532955 -0.81426599 0.00000000
|
|||
|
31 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.06368368
|
|||
|
33 -0.50269066 -0.00299785 -0.70517502 0.00461553 -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 0.00001606 0.00000010 -0.00001201 0.00000008 0.00000000
|
|||
|
50 0.00000011 -0.00001855 0.00000009 0.00001386 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 -0.00001606 -0.00000010 0.00001201 -0.00000008 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 -0.00002241 -0.00000013 0.00001574 -0.00000010 0.00000000
|
|||
|
56 -0.00000015 0.00002588 -0.00000012 -0.00001817 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00002241 0.00000013 -0.00001574 0.00000010 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 0.00000000 0.00000000 0.00000000 -0.08927641
|
|||
|
62 -0.00000000 0.00000000 -0.00000000 0.00000000 1.05036111
|
|||
|
63 -0.70517759 -0.00420542 0.50268883 -0.00329020 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.11977688
|
|||
|
65 -0.00485600 0.81426896 -0.00379920 -0.58045504 0.00000000
|
|||
|
66 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.78289296
|
|||
|
68 0.70517759 0.00420542 -0.50268883 0.00329020 0.00000000
|
|||
|
69 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000002
|
|||
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 47 48 49 50
|
|||
|
1 0.00000000 0.00000000 0.00000000 0.01649165 -0.00908215
|
|||
|
2 0.00000000 0.00000000 0.00000000 -0.00531361 -0.00143929
|
|||
|
3 0.00000000 0.00000000 0.00000000 -0.01604484 0.02565530
|
|||
|
4 0.00000000 0.00000000 0.00000000 -0.00065467 -0.01008989
|
|||
|
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 0.01618774 -0.03305280
|
|||
|
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 -0.04919801 0.10263312
|
|||
|
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 0.00724753 -0.01700456
|
|||
|
14 0.00000000 0.00000000 0.00000000 0.00088537 -0.00035310
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.00000000 0.00000000 0.00088537 -0.00035310
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 0.00000000 0.00000000 0.00068043 -0.00106849
|
|||
|
20 0.00000000 0.00000000 0.00000000 0.00162822 -0.00339891
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 0.00000000 0.00000000 0.00162822 -0.00339891
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 0.00000000 0.00000000 0.00153971 -0.00382940
|
|||
|
26 -0.06368366 0.24953018 -0.74741311 0.00000000 0.00000000
|
|||
|
27 -0.00974313 1.00275990 0.33477986 0.00000000 0.00000000
|
|||
|
28 0.00000000 0.00000000 0.00000000 0.48390653 0.45433816
|
|||
|
29 0.08544059 -0.33477986 1.00275990 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 -0.00000001 0.00000002 0.00000000 0.00000000
|
|||
|
32 0.00726210 -0.74741311 -0.24953018 0.00000000 0.00000000
|
|||
|
33 -0.00000000 0.00000000 0.00000000 0.48390653 0.45433816
|
|||
|
34 -0.00000000 0.00000002 0.00000001 0.00000000 0.00000000
|
|||
|
35 0.00000000 0.00000000 0.00000000 -0.68505579 -0.75247406
|
|||
|
36 0.00000000 0.00000000 0.00000000 0.01648486 0.00909446
|
|||
|
37 0.00000000 0.00000000 0.00000000 -0.00531468 0.00143532
|
|||
|
38 0.00000000 0.00000000 0.00000000 -0.01602567 -0.02566727
|
|||
|
39 0.00000000 0.00000000 0.00000000 -0.00066221 0.01008940
|
|||
|
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 -0.01616304 -0.03306488
|
|||
|
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 0.04912130 0.10266982
|
|||
|
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 -0.00723482 -0.01700997
|
|||
|
49 0.00000000 0.00000000 0.00000000 0.00088510 0.00035377
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 0.00000000 0.00000000 0.00088510 0.00035377
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 0.00000000 0.00000000 0.00067964 0.00106898
|
|||
|
55 0.00000000 0.00000000 0.00000000 0.00162569 0.00340012
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 0.00000000 0.00000000 0.00162569 0.00340012
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 0.00000000 0.00000000 0.00153683 0.00383057
|
|||
|
61 0.78289297 0.02029778 -0.06079759 0.00000000 0.00000000
|
|||
|
62 0.11977688 0.08156854 0.02723233 0.00000000 0.00000000
|
|||
|
63 0.00000000 0.00000000 0.00000000 -0.48424575 0.45397658
|
|||
|
64 -1.05036111 -0.02723233 0.08156852 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 -0.08927641 -0.06079760 -0.02029778 0.00000000 0.00000000
|
|||
|
68 0.00000000 -0.00000000 0.00000000 -0.48424575 0.45397658
|
|||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00000000 0.00000000 0.00000000 0.68561768 -0.75196214
|
|||
|
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 -0.00356966 -0.00264318 0.00000000 0.00000000 0.00000000
|
|||
|
6 0.00264318 -0.00356966 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
8 0.00764926 0.00566395 0.00000000 0.00000000 0.00000000
|
|||
|
9 -0.00566395 0.00764926 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
11 -0.00202793 -0.00150159 0.00000000 0.00000000 0.00000000
|
|||
|
12 0.00150159 -0.00202793 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
14 0.00000000 0.00000000 0.00140196 -0.74527497 -0.01183737
|
|||
|
15 0.00000000 0.00000000 -0.86056941 -0.00161884 0.87001797
|
|||
|
16 -0.69528911 -0.51483113 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.00000000 -0.00140196 0.74527497 0.01183737
|
|||
|
18 0.51483113 -0.69528911 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
20 0.00000000 0.00000000 -0.00068305 0.36310641 0.00576736
|
|||
|
21 0.00000000 0.00000000 0.41927917 0.00078872 -0.42388672
|
|||
|
22 0.33871689 0.25080502 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 0.00000000 0.00068305 -0.36310641 -0.00576736
|
|||
|
24 -0.25080502 0.33871689 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 -0.00243249 -0.00180115 0.00000000 0.00000000 0.00000000
|
|||
|
27 0.00080550 -0.00108784 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 0.00000000 -0.00000002 0.00000973 0.00000016
|
|||
|
29 -0.00108784 -0.00080550 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00001123 0.00000002 -0.00001210
|
|||
|
31 -0.00107702 -0.00079749 0.00000000 0.00000000 0.00000000
|
|||
|
32 0.00180115 -0.00243249 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 0.00000000 0.00000002 -0.00000973 -0.00000016
|
|||
|
34 0.00079749 -0.00107702 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 -0.00356794 -0.00264190 0.00000000 0.00000000 0.00000000
|
|||
|
41 0.00264190 -0.00356794 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
43 0.00764555 0.00566120 0.00000000 0.00000000 0.00000000
|
|||
|
44 -0.00566120 0.00764555 0.00000000 0.00000000 0.00000000
|
|||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 -0.00202696 -0.00150087 0.00000000 0.00000000 0.00000000
|
|||
|
47 0.00150087 -0.00202696 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
49 0.00000000 0.00000000 0.00141752 -0.75354834 0.01170741
|
|||
|
50 0.00000000 0.00000000 -0.87012268 -0.00163681 -0.86046588
|
|||
|
51 0.69561053 0.51506913 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 0.00000000 -0.00141752 0.75354834 -0.01170741
|
|||
|
53 -0.51506913 0.69561053 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
55 0.00000000 0.00000000 -0.00069063 0.36713734 -0.00570404
|
|||
|
56 0.00000000 0.00000000 0.42393368 0.00079747 0.41923283
|
|||
|
57 -0.33887351 -0.25092099 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 0.00000000 0.00069063 -0.36713734 0.00570404
|
|||
|
59 0.25092099 -0.33887351 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
61 -0.00243130 -0.00180027 0.00000000 0.00000000 0.00000000
|
|||
|
62 0.00080511 -0.00108731 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 0.00000000 0.00000002 -0.00000984 0.00000016
|
|||
|
64 -0.00108731 -0.00080511 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 -0.00001136 -0.00000002 -0.00001196
|
|||
|
66 -0.00107649 -0.00079709 0.00000000 0.00000000 0.00000000
|
|||
|
67 0.00180027 -0.00243130 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 0.00000000 -0.00000002 0.00000984 -0.00000016
|
|||
|
69 0.00079709 -0.00107649 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 -0.00456189 0.00000000 0.00000000 -0.07180576
|
|||
|
2 0.00000000 -0.00582573 0.00000000 0.00000000 0.04474443
|
|||
|
3 0.00000000 0.03945198 0.00000000 0.00000000 -0.03530810
|
|||
|
4 0.00000000 -0.01781694 0.00000000 0.00000000 0.06575134
|
|||
|
5 0.00000000 0.00000000 -0.00463421 -0.00081531 0.00000000
|
|||
|
6 0.00000000 0.00000000 0.00081531 -0.00463421 0.00000000
|
|||
|
7 0.00000000 -0.02606881 0.00000000 0.00000000 0.05476505
|
|||
|
8 0.00000000 0.00000000 0.01008039 0.00177348 0.00000000
|
|||
|
9 0.00000000 0.00000000 -0.00177348 0.01008039 0.00000000
|
|||
|
10 0.00000000 0.05382382 0.00000000 0.00000000 -0.12785721
|
|||
|
11 0.00000000 0.00000000 -0.00259649 -0.00045681 0.00000000
|
|||
|
12 0.00000000 0.00000000 0.00045681 -0.00259649 0.00000000
|
|||
|
13 0.00000000 -0.01352201 0.00000000 0.00000000 0.03437265
|
|||
|
14 -0.75345767 0.43106374 0.00000000 0.00000000 0.43346496
|
|||
|
15 -0.01366862 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.85248110 0.14998005 0.00000000
|
|||
|
17 0.75345767 0.43106374 0.00000000 0.00000000 0.43346496
|
|||
|
18 0.00000000 0.00000000 -0.14998005 0.85248110 0.00000000
|
|||
|
19 0.00000000 -0.86693788 0.00000000 0.00000000 -0.86500111
|
|||
|
20 0.36709666 -0.21711182 0.00000000 0.00000000 -0.20289122
|
|||
|
21 0.00665957 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 -0.41539032 -0.07308111 0.00000000
|
|||
|
23 -0.36709666 -0.21711182 0.00000000 0.00000000 -0.20289122
|
|||
|
24 0.00000000 0.00000000 0.07308111 -0.41539032 0.00000000
|
|||
|
25 0.00000000 0.41554121 0.00000000 0.00000000 0.43221332
|
|||
|
26 0.00000000 0.00000000 -0.00326543 -0.00057450 0.00000000
|
|||
|
27 0.00000000 0.00000000 0.00025692 -0.00146034 0.00000000
|
|||
|
28 0.00001048 -0.00759036 0.00000000 0.00000000 0.01906280
|
|||
|
29 0.00000000 0.00000000 -0.00146034 -0.00025692 0.00000000
|
|||
|
30 0.00000019 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 -0.00149036 -0.00026220 0.00000000
|
|||
|
32 0.00000000 0.00000000 0.00057450 -0.00326543 0.00000000
|
|||
|
33 -0.00001048 -0.00759036 0.00000000 0.00000000 0.01906280
|
|||
|
34 0.00000000 0.00000000 0.00026220 -0.00149036 0.00000000
|
|||
|
35 0.00000000 -0.01663603 0.00000000 0.00000000 0.04377113
|
|||
|
36 0.00000000 -0.00456436 0.00000000 0.00000000 0.07180561
|
|||
|
37 0.00000000 -0.00582418 0.00000000 0.00000000 -0.04474463
|
|||
|
38 0.00000000 0.03945074 0.00000000 0.00000000 0.03530946
|
|||
|
39 0.00000000 -0.01781466 0.00000000 0.00000000 -0.06575196
|
|||
|
40 0.00000000 0.00000000 0.00463620 0.00081566 0.00000000
|
|||
|
41 0.00000000 0.00000000 -0.00081566 0.00463620 0.00000000
|
|||
|
42 0.00000000 0.02606695 0.00000000 0.00000000 0.05476591
|
|||
|
43 0.00000000 0.00000000 -0.01008460 -0.00177422 0.00000000
|
|||
|
44 0.00000000 0.00000000 0.00177422 -0.01008460 0.00000000
|
|||
|
45 0.00000000 -0.05381949 0.00000000 0.00000000 -0.12785891
|
|||
|
46 0.00000000 0.00000000 0.00259762 0.00045701 0.00000000
|
|||
|
47 0.00000000 0.00000000 -0.00045701 0.00259762 0.00000000
|
|||
|
48 0.00000000 0.01352082 0.00000000 0.00000000 0.03437311
|
|||
|
49 0.74518531 0.43107877 0.00000000 0.00000000 -0.43345001
|
|||
|
50 0.01351855 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.85208722 0.14991076 0.00000000
|
|||
|
52 -0.74518531 0.43107877 0.00000000 0.00000000 -0.43345001
|
|||
|
53 0.00000000 0.00000000 -0.14991076 0.85208722 0.00000000
|
|||
|
54 0.00000000 -0.86696787 0.00000000 0.00000000 0.86497105
|
|||
|
55 -0.36306628 -0.21711886 0.00000000 0.00000000 0.20288369
|
|||
|
56 -0.00658645 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 -0.41519844 -0.07304735 0.00000000
|
|||
|
58 0.36306628 -0.21711886 0.00000000 0.00000000 0.20288369
|
|||
|
59 0.00000000 0.00000000 0.07304735 -0.41519844 0.00000000
|
|||
|
60 0.00000000 0.41555620 0.00000000 0.00000000 -0.43219892
|
|||
|
61 0.00000000 0.00000000 0.00326675 0.00057473 0.00000000
|
|||
|
62 0.00000000 0.00000000 -0.00025703 0.00146093 0.00000000
|
|||
|
63 0.00001036 0.00758971 0.00000000 0.00000000 0.01906303
|
|||
|
64 0.00000000 0.00000000 0.00146093 0.00025703 0.00000000
|
|||
|
65 0.00000019 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00149093 0.00026231 0.00000000
|
|||
|
67 0.00000000 0.00000000 -0.00057473 0.00326675 0.00000000
|
|||
|
68 -0.00001036 0.00758971 0.00000000 0.00000000 0.01906303
|
|||
|
69 0.00000000 0.00000000 -0.00026231 0.00149093 0.00000000
|
|||
|
70 0.00000000 0.01663458 0.00000000 0.00000000 0.04377161
|
|||
|
61 62 63 64 65
|
|||
|
1 -10.33321787 -10.39880701 -2.60130316 0.00000000 0.00000000
|
|||
|
2 2.37721308 2.30523829 0.56770678 0.00000000 0.00000000
|
|||
|
3 6.80651311 6.92837296 1.72422015 0.00000000 0.00000000
|
|||
|
4 2.75102948 2.71235858 0.70535112 0.00000000 0.00000000
|
|||
|
5 0.00000000 0.00000000 0.00000000 0.08677680 0.95636038
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.95636038 -0.08677680
|
|||
|
7 0.21667841 0.01872060 -0.87834885 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.00000000 0.00000000 -0.57663433 -6.35504232
|
|||
|
9 0.00000000 0.00000000 0.00000000 -6.35504232 0.57663433
|
|||
|
10 -1.52747932 -0.17846292 5.99514452 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.04230083 0.46619421
|
|||
|
12 0.00000000 0.00000000 0.00000000 0.46619421 -0.04230083
|
|||
|
13 0.11428731 -0.00844810 -0.41596876 0.00000000 0.00000000
|
|||
|
14 0.39423140 0.42450387 0.11684244 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00015906 0.00175303
|
|||
|
17 0.39423140 0.42450387 0.11684244 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00175303 -0.00015906
|
|||
|
19 0.39515900 0.43316295 0.10010459 0.00000000 0.00000000
|
|||
|
20 -0.67112630 -0.68707725 -0.17907129 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 -0.00012861 -0.00141743
|
|||
|
23 -0.67112630 -0.68707725 -0.17907129 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 -0.00141743 0.00012861
|
|||
|
25 -0.66976808 -0.69661682 -0.16497222 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.32374090 3.56792342
|
|||
|
27 0.00000000 0.00000000 0.00000000 1.59562386 -0.14478133
|
|||
|
28 0.38745439 0.04965164 -1.51575718 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.14478133 1.59562386
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 0.14475534 1.59533742
|
|||
|
32 0.00000000 0.00000000 0.00000000 3.56792342 -0.32374090
|
|||
|
33 0.38745439 0.04965164 -1.51575718 0.00000000 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 1.59533742 -0.14475534
|
|||
|
35 0.86562102 0.11030394 -3.38658275 0.00000000 0.00000000
|
|||
|
36 -10.33330069 10.39873223 -2.60127341 0.00000000 0.00000000
|
|||
|
37 2.37723143 -2.30522098 0.56770014 0.00000000 0.00000000
|
|||
|
38 6.80656829 -6.92832376 1.72420059 0.00000000 0.00000000
|
|||
|
39 2.75105109 -2.71233870 0.70534318 0.00000000 0.00000000
|
|||
|
40 0.00000000 0.00000000 0.00000000 0.08677826 0.95637651
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.95637651 -0.08677826
|
|||
|
42 -0.21667884 0.01871628 0.87835161 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 -0.57664392 -6.35514806
|
|||
|
44 0.00000000 0.00000000 0.00000000 -6.35514806 0.57664392
|
|||
|
45 1.52748239 -0.17843303 -5.99516175 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.04230155 0.46620211
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.46620211 -0.04230155
|
|||
|
48 -0.11428738 -0.00845024 0.41597012 0.00000000 0.00000000
|
|||
|
49 0.39423479 -0.42450107 0.11684119 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 -0.00015906 -0.00175300
|
|||
|
52 0.39423479 -0.42450107 0.11684119 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 -0.00175300 0.00015906
|
|||
|
54 0.39516245 -0.43316009 0.10010340 0.00000000 0.00000000
|
|||
|
55 -0.67113178 0.68707243 -0.17906934 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00012861 0.00141740
|
|||
|
58 -0.67113178 0.68707243 -0.17906934 0.00000000 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00141740 -0.00012861
|
|||
|
60 -0.66977363 0.69661197 -0.16497031 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.32374627 3.56798261
|
|||
|
62 0.00000000 0.00000000 0.00000000 1.59565033 -0.14478373
|
|||
|
63 -0.38745519 0.04964407 1.51576144 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.14478373 1.59565033
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 0.14475774 1.59536389
|
|||
|
67 0.00000000 0.00000000 0.00000000 3.56798261 -0.32374627
|
|||
|
68 -0.38745519 0.04964407 1.51576144 0.00000000 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 1.59536389 -0.14475774
|
|||
|
70 -0.86562280 0.11028703 3.38659229 0.00000000 0.00000000
|
|||
|
66 67 68 69 70
|
|||
|
1 0.00000000 0.00000000 0.39536284 53.85617841 -54.53177912
|
|||
|
2 0.00000000 0.00000000 -0.05871478 -26.12987998 26.39091525
|
|||
|
3 0.00000000 0.00000000 -0.36120474 -31.69963806 32.24489627
|
|||
|
4 0.00000000 0.00000000 -0.02984253 -15.18828121 15.24554308
|
|||
|
5 0.20803635 -0.96360835 0.00000000 0.00000000 0.00000000
|
|||
|
6 -0.96360835 -0.20803635 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 0.00000000 1.11336413 0.02985776 -0.03551125
|
|||
|
8 -1.36525194 6.32374187 0.00000000 0.00000000 0.00000000
|
|||
|
9 6.32374187 1.36525194 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00000000 0.00000000 -6.91026820 -0.11270684 0.13210977
|
|||
|
11 0.10204979 -0.47268676 0.00000000 0.00000000 0.00000000
|
|||
|
12 -0.47268676 -0.10204979 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 0.00000000 0.56974781 -0.00796658 -0.05693248
|
|||
|
14 0.00000000 0.00000000 -0.00777811 3.49606722 -3.52769030
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 -0.00037993 0.00175979 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.00000000 -0.00777811 3.49606722 -3.52769030
|
|||
|
18 0.00175979 0.00037993 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 0.00000000 -0.03637134 3.49772659 -3.52209797
|
|||
|
20 0.00000000 0.00000000 0.03011013 3.24638439 -3.31072791
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00030796 -0.00142644 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 0.00000000 0.03011013 3.24638439 -3.31072791
|
|||
|
24 -0.00142644 -0.00030796 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 0.00000000 0.05440887 3.23991763 -3.32383282
|
|||
|
26 0.76429138 -3.54013884 0.00000000 0.00000000 0.00000000
|
|||
|
27 -1.58319822 -0.34180150 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 0.00000000 1.70502731 0.02549474 -0.02358501
|
|||
|
29 0.34180150 -1.58319822 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.34186340 -1.58348493 0.00000000 0.00000000 0.00000000
|
|||
|
32 -3.54013884 -0.76429138 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 0.00000000 1.70502731 0.02549474 -0.02358501
|
|||
|
34 -1.58348493 -0.34186340 0.00000000 0.00000000 0.00000000
|
|||
|
35 0.00000000 0.00000000 3.81732322 0.05734800 -0.05340718
|
|||
|
36 0.00000000 0.00000000 -0.39535905 53.85620299 54.53175486
|
|||
|
37 0.00000000 0.00000000 0.05871401 -26.12989188 -26.39090348
|
|||
|
38 0.00000000 0.00000000 0.36120222 -31.69965260 -32.24488199
|
|||
|
39 0.00000000 0.00000000 0.02984148 -15.18828808 -15.24553624
|
|||
|
40 -0.20803303 0.96359298 0.00000000 0.00000000 0.00000000
|
|||
|
41 0.96359298 0.20803303 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 0.00000000 1.11336199 -0.02985777 -0.03551124
|
|||
|
43 1.36522987 -6.32363966 0.00000000 0.00000000 0.00000000
|
|||
|
44 -6.32363966 -1.36522987 0.00000000 0.00000000 0.00000000
|
|||
|
45 0.00000000 0.00000000 -6.91025351 0.11270688 0.13210970
|
|||
|
46 -0.10204817 0.47267926 0.00000000 0.00000000 0.00000000
|
|||
|
47 0.47267926 0.10204817 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 0.00000000 0.56974679 0.00796656 -0.05693248
|
|||
|
49 0.00000000 0.00000000 0.00777791 3.49606881 3.52768873
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -0.00037993 0.00175982 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 0.00000000 0.00777791 3.49606881 3.52768873
|
|||
|
53 0.00175982 0.00037993 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 0.00000000 0.03637118 3.49772818 3.52209639
|
|||
|
55 0.00000000 0.00000000 -0.03010986 3.24638588 3.31072645
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00030796 -0.00142647 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 0.00000000 -0.03010986 3.24638588 3.31072645
|
|||
|
59 -0.00142647 -0.00030796 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 0.00000000 -0.05440864 3.23991913 3.32383136
|
|||
|
61 -0.76427899 3.54008145 0.00000000 0.00000000 0.00000000
|
|||
|
62 1.58317256 0.34179596 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 0.00000000 1.70502359 -0.02549475 -0.02358499
|
|||
|
64 -0.34179596 1.58317256 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -0.34185786 1.58345927 0.00000000 0.00000000 0.00000000
|
|||
|
67 3.54008145 0.76427899 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 0.00000000 1.70502359 -0.02549475 -0.02358499
|
|||
|
69 1.58345927 0.34185786 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00000000 0.00000000 3.81731492 -0.05734801 -0.05340714
|
|||
|
|
|||
|
-----------------------------------------
|
|||
|
UHF spin-down orbital coefficients
|
|||
|
-----------------------------------------
|
|||
|
1 2 3 4 5
|
|||
|
1 -0.49308280 -0.53871101 0.06823088 -0.00047552 0.10004763
|
|||
|
2 -0.01092512 -0.01654553 -0.23628733 0.27670014 0.05280858
|
|||
|
3 0.52552244 0.56388730 1.98213888 -2.23847120 -0.57180507
|
|||
|
4 -0.56630364 -0.67254939 -1.14284024 1.47470228 0.29707456
|
|||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
7 -0.00102679 0.00799116 -0.04227823 -0.05642841 -0.60846477
|
|||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00303915 -0.02828184 0.15299217 0.20405776 2.21747465
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
13 -0.00618215 0.01690552 -0.09294008 -0.12269791 -1.10500135
|
|||
|
14 -0.00615266 -0.00623311 -0.01731354 0.01831196 0.00530311
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 -0.00615266 -0.00623311 -0.01731354 0.01831196 0.00530311
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 -0.00640017 -0.00602296 -0.01763623 0.01769225 0.00865485
|
|||
|
20 -0.05400100 -0.05597342 -0.21780818 0.23931991 0.07344343
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 -0.05400100 -0.05597342 -0.21780818 0.23931991 0.07344343
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 -0.05339234 -0.05635647 -0.21746126 0.24057196 0.05950581
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
28 -0.00056354 0.00517454 -0.02736597 -0.03662309 -0.39813313
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 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 -0.00056354 0.00517454 -0.02736597 -0.03662309 -0.39813313
|
|||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
35 -0.00114413 0.01144651 -0.06088730 -0.08141191 -0.89139421
|
|||
|
36 -0.49308415 0.53870997 0.06823088 0.00047474 0.10004747
|
|||
|
37 -0.01092514 0.01654547 -0.23629089 -0.27669698 0.05280849
|
|||
|
38 0.52552354 -0.56388567 1.98216808 2.23844503 -0.57180447
|
|||
|
39 -0.56630499 0.67254775 -1.14285978 -1.47468742 0.29707420
|
|||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00102675 0.00799122 0.04227754 -0.05642901 0.60846496
|
|||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
45 -0.00303900 -0.02828207 -0.15298966 0.20405998 -2.21747531
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00618204 0.01690567 0.09293865 -0.12269919 1.10500179
|
|||
|
49 -0.00615268 0.00623309 -0.01731378 -0.01831173 0.00530311
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 -0.00615268 0.00623309 -0.01731378 -0.01831173 0.00530311
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 -0.00640018 0.00602295 -0.01763646 -0.01769202 0.00865484
|
|||
|
55 -0.05400111 0.05597326 -0.21781130 -0.23931702 0.07344335
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 -0.05400111 0.05597326 -0.21781130 -0.23931702 0.07344335
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 -0.05339245 0.05635630 -0.21746439 -0.24056908 0.05950577
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00056352 0.00517458 0.02736552 -0.03662349 0.39813324
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 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 0.00056352 0.00517458 0.02736552 -0.03662349 0.39813324
|
|||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00114407 0.01144660 0.06088631 -0.08141279 0.89139448
|
|||
|
6 7 8 9 10
|
|||
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01213877
|
|||
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.06736301
|
|||
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.59984542
|
|||
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.50372482
|
|||
|
5 0.56711947 -0.08215027 0.40832154 -0.37172564 0.00000000
|
|||
|
6 0.08215027 0.56711947 0.37172564 0.40832154 0.00000000
|
|||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48202158
|
|||
|
8 -2.06566450 0.29922249 -1.48722341 1.35393071 0.00000000
|
|||
|
9 -0.29922249 -2.06566450 -1.35393071 -1.48722341 0.00000000
|
|||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.75446293
|
|||
|
11 1.08872066 -0.15770698 0.80799497 -0.73557826 0.00000000
|
|||
|
12 0.15770698 1.08872066 0.73557826 0.80799497 0.00000000
|
|||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.07935175
|
|||
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00279469
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 -0.00037789 0.00005474 0.00026855 -0.00024448 0.00000000
|
|||
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00279469
|
|||
|
18 -0.00005474 -0.00037789 0.00024448 0.00026855 0.00000000
|
|||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00734300
|
|||
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.06579217
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00159634 -0.00023124 -0.00111859 0.00101833 0.00000000
|
|||
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.06579217
|
|||
|
24 0.00023124 0.00159634 -0.00101833 -0.00111859 0.00000000
|
|||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04525993
|
|||
|
26 0.82802835 -0.11994431 0.59506842 -0.54173529 0.00000000
|
|||
|
27 0.05364073 0.37030554 0.24227139 0.26612269 0.00000000
|
|||
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31213994
|
|||
|
29 0.37030554 -0.05364073 0.26612269 -0.24227139 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.37041711 -0.05365689 0.26604262 -0.24219850 0.00000000
|
|||
|
32 0.11994431 0.82802835 0.54173529 0.59506842 0.00000000
|
|||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31213994
|
|||
|
34 0.05365689 0.37041711 0.24219850 0.26604262 0.00000000
|
|||
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.69678943
|
|||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01213889
|
|||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06736300
|
|||
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.59984536
|
|||
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.50372478
|
|||
|
40 0.56712147 -0.08215056 -0.40831992 0.37172417 0.00000000
|
|||
|
41 0.08215056 0.56712147 -0.37172417 -0.40831992 0.00000000
|
|||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.48202124
|
|||
|
43 -2.06567176 0.29922354 1.48721751 -1.35392534 0.00000000
|
|||
|
44 -0.29922354 -2.06567176 1.35392534 1.48721751 0.00000000
|
|||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.75446168
|
|||
|
46 1.08872466 -0.15770756 -0.80799191 0.73557548 0.00000000
|
|||
|
47 0.15770756 1.08872466 -0.73557548 -0.80799191 0.00000000
|
|||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.07935122
|
|||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00279468
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00037789 -0.00005474 0.00026855 -0.00024448 0.00000000
|
|||
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00279468
|
|||
|
53 0.00005474 0.00037789 0.00024448 0.00026855 0.00000000
|
|||
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00734300
|
|||
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.06579218
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 -0.00159631 0.00023123 -0.00111861 0.00101835 0.00000000
|
|||
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.06579218
|
|||
|
59 -0.00023123 -0.00159631 -0.00101835 -0.00111861 0.00000000
|
|||
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04525990
|
|||
|
61 0.82803126 -0.11994473 -0.59506606 0.54173315 0.00000000
|
|||
|
62 0.05364092 0.37030684 -0.24227043 -0.26612163 0.00000000
|
|||
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.31213972
|
|||
|
64 0.37030684 -0.05364092 -0.26612163 0.24227043 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.37041840 -0.05365708 -0.26604156 0.24219754 0.00000000
|
|||
|
67 0.11994473 0.82803126 -0.54173315 -0.59506606 0.00000000
|
|||
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.31213972
|
|||
|
69 0.05365708 0.37041840 -0.24219754 -0.26604156 0.00000000
|
|||
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.69678893
|
|||
|
11 12 13 14 15
|
|||
|
1 -2.17450237 -2.08115534 0.03884981 0.00000000 0.00000000
|
|||
|
2 -0.89692442 -0.94049097 -0.03496428 0.00000000 0.00000000
|
|||
|
3 4.80510196 4.76946965 -0.08197870 0.00000000 0.00000000
|
|||
|
4 -0.35773695 -0.54528912 0.05242349 0.00000000 0.00000000
|
|||
|
5 0.00000000 0.00000000 0.00000000 0.13288650 -1.61023821
|
|||
|
6 0.00000000 0.00000000 0.00000000 -1.61023821 -0.13288650
|
|||
|
7 0.08189764 -0.03900331 -1.57721981 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.00000000 0.00000000 -0.50167865 6.07903840
|
|||
|
9 0.00000000 0.00000000 0.00000000 6.07903840 0.50167865
|
|||
|
10 -0.30139881 0.14149641 5.94193143 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.09188866 -1.11345116
|
|||
|
12 0.00000000 0.00000000 0.00000000 -1.11345116 -0.09188866
|
|||
|
13 0.08141302 -0.10399525 -1.03479199 0.00000000 0.00000000
|
|||
|
14 -0.04709761 -0.04197443 -0.00257985 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 -0.00020272 0.00245647
|
|||
|
17 -0.04709761 -0.04197443 -0.00257985 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00245647 0.00020272
|
|||
|
19 -0.04796137 -0.04371601 0.01521782 0.00000000 0.00000000
|
|||
|
20 -0.72502595 -0.70885272 0.05309728 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00127804 -0.01548651
|
|||
|
23 -0.72502595 -0.70885272 0.05309728 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 -0.01548651 -0.00127804
|
|||
|
25 -0.72338380 -0.69700393 -0.05679304 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.19629252 -2.37855405
|
|||
|
27 0.00000000 0.00000000 0.00000000 -1.06372171 -0.08778468
|
|||
|
28 0.05446794 -0.02500086 -1.04354151 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.08778468 -1.06372171
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 0.08780187 -1.06392999
|
|||
|
32 0.00000000 0.00000000 0.00000000 -2.37855405 -0.19629252
|
|||
|
33 0.05446794 -0.02500086 -1.04354151 0.00000000 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 -1.06392999 -0.08780187
|
|||
|
35 0.12261076 -0.05625834 -2.33535907 0.00000000 0.00000000
|
|||
|
36 -2.17452252 2.08113421 0.03884984 0.00000000 0.00000000
|
|||
|
37 -0.89693356 0.94048230 -0.03496429 0.00000000 0.00000000
|
|||
|
38 4.80514823 -4.76942307 -0.08197845 0.00000000 0.00000000
|
|||
|
39 -0.35774231 0.54528571 0.05242329 0.00000000 0.00000000
|
|||
|
40 0.00000000 0.00000000 0.00000000 0.13288714 -1.61024597
|
|||
|
41 0.00000000 0.00000000 0.00000000 -1.61024597 -0.13288714
|
|||
|
42 -0.08189724 -0.03900412 1.57722079 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 -0.50168107 6.07906778
|
|||
|
44 0.00000000 0.00000000 0.00000000 6.07906778 0.50168107
|
|||
|
45 0.30139731 0.14149940 -5.94193523 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.09188911 -1.11345669
|
|||
|
47 0.00000000 0.00000000 0.00000000 -1.11345669 -0.09188911
|
|||
|
48 -0.08141199 -0.10399603 1.03479282 0.00000000 0.00000000
|
|||
|
49 -0.04709802 0.04197397 -0.00257985 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00020272 -0.00245647
|
|||
|
52 -0.04709802 0.04197397 -0.00257985 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 -0.00245647 -0.00020272
|
|||
|
54 -0.04796179 0.04371554 0.01521782 0.00000000 0.00000000
|
|||
|
55 -0.72503279 0.70884566 0.05309728 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 -0.00127805 0.01548658
|
|||
|
58 -0.72503279 0.70884566 0.05309728 0.00000000 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.01548658 0.00127805
|
|||
|
60 -0.72339053 0.69699687 -0.05679317 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.19629347 -2.37856550
|
|||
|
62 0.00000000 0.00000000 0.00000000 -1.06372683 -0.08778511
|
|||
|
63 -0.05446768 -0.02500139 1.04354216 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.08778511 -1.06372683
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 0.08780230 -1.06393510
|
|||
|
67 0.00000000 0.00000000 0.00000000 -2.37856550 -0.19629347
|
|||
|
68 -0.05446768 -0.02500139 1.04354216 0.00000000 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 -1.06393510 -0.08780230
|
|||
|
70 -0.12261018 -0.05625955 2.33536052 0.00000000 0.00000000
|
|||
|
16 17 18 19 20
|
|||
|
1 0.00000000 0.00000000 -0.06074452 0.00000000 0.00000000
|
|||
|
2 0.00000000 0.00000000 -0.05314065 0.00000000 0.00000000
|
|||
|
3 0.00000000 0.00000000 0.30503169 0.00000000 0.00000000
|
|||
|
4 0.00000000 0.00000000 -0.17584964 0.00000000 0.00000000
|
|||
|
5 -0.66068811 1.47555307 0.00000000 0.00582125 0.03096802
|
|||
|
6 1.47555307 0.66068811 0.00000000 0.03096802 -0.00582125
|
|||
|
7 0.00000000 0.00000000 -1.52310022 0.00000000 0.00000000
|
|||
|
8 2.49756914 -5.57796597 0.00000000 -0.02237547 -0.11903358
|
|||
|
9 -5.57796597 -2.49756914 0.00000000 -0.11903358 0.02237547
|
|||
|
10 0.00000000 0.00000000 5.78088296 0.00000000 0.00000000
|
|||
|
11 -0.46630869 1.04143423 0.00000000 0.00479412 0.02550388
|
|||
|
12 1.04143423 0.46630869 0.00000000 0.02550388 -0.00479412
|
|||
|
13 0.00000000 0.00000000 -1.16776016 0.00000000 0.00000000
|
|||
|
14 0.00000000 0.00000000 0.01995318 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 -0.00117191 0.00261729 0.00000000 0.01962869 0.10442117
|
|||
|
17 0.00000000 0.00000000 0.01995318 0.00000000 0.00000000
|
|||
|
18 0.00261729 0.00117191 0.00000000 0.10442117 -0.01962869
|
|||
|
19 0.00000000 0.00000000 -0.04503305 0.00000000 0.00000000
|
|||
|
20 0.00000000 0.00000000 -0.18365743 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00754180 -0.01684354 0.00000000 -0.14109310 -0.75059053
|
|||
|
23 0.00000000 0.00000000 -0.18365743 0.00000000 0.00000000
|
|||
|
24 -0.01684354 -0.00754180 0.00000000 -0.75059053 0.14109310
|
|||
|
25 0.00000000 0.00000000 0.25693756 0.00000000 0.00000000
|
|||
|
26 -0.97483165 2.17714804 0.00000000 0.00846948 0.04505613
|
|||
|
27 0.97365020 0.43595797 0.00000000 0.02014971 -0.00378767
|
|||
|
28 0.00000000 0.00000000 -1.00208957 0.00000000 0.00000000
|
|||
|
29 -0.43595797 0.97365020 0.00000000 0.00378767 0.02014971
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 -0.43586656 0.97344605 0.00000000 0.00378206 0.02011987
|
|||
|
32 2.17714804 0.97483165 0.00000000 0.04505613 -0.00846948
|
|||
|
33 0.00000000 0.00000000 -1.00208957 0.00000000 0.00000000
|
|||
|
34 0.97344605 0.43586656 0.00000000 0.02011987 -0.00378206
|
|||
|
35 0.00000000 0.00000000 -2.23796935 0.00000000 0.00000000
|
|||
|
36 0.00000000 0.00000000 0.06074447 0.00000000 0.00000000
|
|||
|
37 0.00000000 0.00000000 0.05314060 0.00000000 0.00000000
|
|||
|
38 0.00000000 0.00000000 -0.30503170 0.00000000 0.00000000
|
|||
|
39 0.00000000 0.00000000 0.17584970 0.00000000 0.00000000
|
|||
|
40 0.66068489 -1.47554588 0.00000000 0.00582035 0.03096325
|
|||
|
41 -1.47554588 -0.66068489 0.00000000 0.03096325 -0.00582035
|
|||
|
42 0.00000000 0.00000000 -1.52309932 0.00000000 0.00000000
|
|||
|
43 -2.49755699 5.57793885 0.00000000 -0.02237203 -0.11901524
|
|||
|
44 5.57793885 2.49755699 0.00000000 -0.11901524 0.02237203
|
|||
|
45 0.00000000 0.00000000 5.78087965 0.00000000 0.00000000
|
|||
|
46 0.46630648 -1.04142930 0.00000000 0.00479338 0.02549993
|
|||
|
47 -1.04142930 -0.46630648 0.00000000 0.02549993 -0.00479338
|
|||
|
48 0.00000000 0.00000000 -1.16775961 0.00000000 0.00000000
|
|||
|
49 0.00000000 0.00000000 -0.01995319 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -0.00117191 0.00261729 0.00000000 -0.01963138 -0.10443550
|
|||
|
52 0.00000000 0.00000000 -0.01995319 0.00000000 0.00000000
|
|||
|
53 0.00261729 0.00117191 0.00000000 -0.10443550 0.01963138
|
|||
|
54 0.00000000 0.00000000 0.04503307 0.00000000 0.00000000
|
|||
|
55 0.00000000 0.00000000 0.18365752 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00754177 -0.01684347 0.00000000 0.14111248 0.75069362
|
|||
|
58 0.00000000 0.00000000 0.18365752 0.00000000 0.00000000
|
|||
|
59 -0.01684347 -0.00754177 0.00000000 0.75069362 -0.14111248
|
|||
|
60 0.00000000 0.00000000 -0.25693765 0.00000000 0.00000000
|
|||
|
61 0.97482689 -2.17713741 0.00000000 0.00846817 0.04504919
|
|||
|
62 -0.97364545 -0.43595584 0.00000000 0.02014661 -0.00378708
|
|||
|
63 0.00000000 0.00000000 -1.00208898 0.00000000 0.00000000
|
|||
|
64 0.43595584 -0.97364545 0.00000000 0.00378708 0.02014661
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.43586443 -0.97344130 0.00000000 0.00378147 0.02011678
|
|||
|
67 -2.17713741 -0.97482689 0.00000000 0.04504919 -0.00846817
|
|||
|
68 0.00000000 0.00000000 -1.00208898 0.00000000 0.00000000
|
|||
|
69 -0.97344130 -0.43586443 0.00000000 0.02011678 -0.00378147
|
|||
|
70 0.00000000 0.00000000 -2.23796803 0.00000000 0.00000000
|
|||
|
21 22 23 24 25
|
|||
|
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 0.00473670
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03703494
|
|||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.01820217
|
|||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.14231763
|
|||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00387658
|
|||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.03030988
|
|||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
14 -0.09187108 -0.00001356 -0.09217123 0.00010909 0.00000000
|
|||
|
15 -0.00001566 0.10608359 -0.00012596 -0.10643016 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.01347258
|
|||
|
17 0.09187108 0.00001356 0.09217123 -0.00010909 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.10533827
|
|||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
20 0.66051573 0.00009749 0.66268944 -0.00078431 0.00000000
|
|||
|
21 0.00011257 -0.76269787 0.00090565 0.76520785 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.09689747
|
|||
|
23 -0.66051573 -0.00009749 -0.66268944 0.00078431 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.75761374
|
|||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00689460
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.02410790
|
|||
|
28 0.00001482 0.00000000 0.00001459 -0.00000002 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00308336
|
|||
|
30 0.00000000 -0.00001711 0.00000002 0.00001685 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00308596
|
|||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.05390690
|
|||
|
33 -0.00001482 -0.00000000 -0.00001459 0.00000002 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02412827
|
|||
|
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 -0.00473721
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03703891
|
|||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.01820413
|
|||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.14233290
|
|||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00387701
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.03031321
|
|||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
49 -0.09217345 -0.00001360 0.09186884 -0.00010873 0.00000000
|
|||
|
50 -0.00001571 0.10643273 0.00012555 0.10608100 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.01347073
|
|||
|
52 0.09217345 0.00001360 -0.09186884 0.00010873 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.10532379
|
|||
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
55 0.66268970 0.00009781 -0.66051547 0.00078174 0.00000000
|
|||
|
56 0.00011294 -0.76520815 -0.00090268 -0.76269757 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.09688416
|
|||
|
58 -0.66268970 -0.00009781 0.66051547 -0.00078174 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.75750968
|
|||
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.00689534
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02411048
|
|||
|
63 -0.00001486 -0.00000000 0.00001454 -0.00000002 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.00308369
|
|||
|
65 -0.00000000 0.00001716 0.00000002 0.00001679 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.00308629
|
|||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.05391267
|
|||
|
68 0.00001486 0.00000000 -0.00001454 0.00000002 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02413084
|
|||
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 27 28 29 30
|
|||
|
1 0.00000000 0.05210195 -0.09115475 1.31804712 -1.20129401
|
|||
|
2 0.00000000 0.01260012 -0.07291039 -0.23727703 0.15124508
|
|||
|
3 0.00000000 -0.12593962 0.37228049 -4.22796853 4.26806824
|
|||
|
4 0.00000000 0.03104189 -0.18271333 0.28036827 -0.43164299
|
|||
|
5 -0.03703494 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
6 0.00473670 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 0.14322402 -0.62548639 -0.02158081 -0.03310552
|
|||
|
8 0.14231763 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
9 -0.01820217 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00000000 -0.55244125 2.39913302 0.05698030 0.12625205
|
|||
|
11 -0.03030988 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
12 0.00387658 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 0.11577241 -0.53299610 -0.01500459 -0.05835499
|
|||
|
14 0.00000000 -0.05089847 -0.05057295 0.09000300 -0.08533983
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.10533827 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 -0.05089847 -0.05057295 0.09000300 -0.08533983
|
|||
|
18 -0.01347258 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 0.10767924 0.09415298 0.09151788 -0.08323710
|
|||
|
20 0.00000000 0.39656464 0.31153147 1.32427177 -1.32536473
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 -0.75761374 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 0.39656464 0.31153147 1.32427177 -1.32536473
|
|||
|
24 0.09689747 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 -0.74448301 -0.74703869 1.31726406 -1.34511804
|
|||
|
26 -0.05390690 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
27 0.00308336 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 0.09291514 -0.40817854 -0.01546556 -0.02117305
|
|||
|
29 -0.02410790 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 -0.02412827 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
32 0.00689460 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 0.09291514 -0.40817854 -0.01546556 -0.02117305
|
|||
|
34 0.00308596 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
35 0.00000000 0.20795061 -0.91119189 -0.03581743 -0.04780270
|
|||
|
36 0.00000000 0.05210156 0.09115493 1.31805209 1.20128838
|
|||
|
37 0.00000000 0.01259981 0.07291041 -0.23727758 -0.15124400
|
|||
|
38 0.00000000 -0.12593804 -0.37228099 -4.22798652 -4.26805054
|
|||
|
39 0.00000000 0.03104113 0.18271348 0.28037014 0.43164187
|
|||
|
40 0.03703891 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
41 -0.00473721 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 -0.14322133 -0.62548641 0.02158065 -0.03310565
|
|||
|
43 -0.14233290 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
44 0.01820413 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
45 0.00000000 0.55243097 2.39913316 -0.05697977 0.12625235
|
|||
|
46 0.03031321 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
47 -0.00387701 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 -0.11577012 -0.53299624 0.01500435 -0.05835505
|
|||
|
49 0.00000000 -0.05089866 0.05057274 0.09000336 0.08533946
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.10532379 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 -0.05089866 0.05057274 0.09000336 0.08533946
|
|||
|
53 -0.01347073 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 0.10767960 -0.09415253 0.09151824 0.08323672
|
|||
|
55 0.00000000 0.39656586 -0.31152987 1.32427735 1.32535918
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 -0.75750968 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 0.39656586 -0.31152987 1.32427735 1.32535918
|
|||
|
59 0.09688416 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 -0.74448597 0.74703570 1.31726972 1.34511253
|
|||
|
61 0.05391267 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
62 -0.00308369 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 -0.09291338 -0.40817856 0.01546546 -0.02117314
|
|||
|
64 0.02411048 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.02413084 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 -0.00689534 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 -0.09291338 -0.40817856 0.01546546 -0.02117314
|
|||
|
69 -0.00308629 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00000000 -0.20794670 -0.91119189 0.03581721 -0.04780289
|
|||
|
31 32 33 34 35
|
|||
|
1 0.06207194 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
2 -0.03385761 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
3 0.00983515 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
4 0.00459126 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
5 0.00000000 -0.21473436 2.86754908 -0.61034811 -2.84585470
|
|||
|
6 0.00000000 -2.86754908 -0.21473436 2.84585470 -0.61034811
|
|||
|
7 -2.78864385 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.66825713 -8.92386345 1.90169684 8.86699381
|
|||
|
9 0.00000000 8.92386345 0.66825713 -8.86699381 1.90169684
|
|||
|
10 8.64638894 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
11 0.00000000 -0.06663030 0.88977687 -0.19329273 -0.90126111
|
|||
|
12 0.00000000 -0.88977687 -0.06663030 0.90126111 -0.19329273
|
|||
|
13 -0.81863416 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
14 0.00072679 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00003191 -0.00042610 -0.00010359 -0.00048301
|
|||
|
17 0.00072679 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00042610 0.00003191 0.00048301 -0.00010359
|
|||
|
19 0.00444107 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
20 -0.02636087 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00012597 -0.00168214 -0.00036222 -0.00168889
|
|||
|
23 -0.02636087 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00168214 0.00012597 0.00168889 -0.00036222
|
|||
|
25 -0.01063674 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 0.00000000 -0.32229156 4.30386105 -0.91499697 -4.26633325
|
|||
|
27 0.00000000 -1.92474517 -0.14413317 1.90796223 -0.40919908
|
|||
|
28 -1.87438367 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
29 0.00000000 -0.14413317 1.92474517 -0.40919908 -1.90796223
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 -0.14418505 1.92543798 -0.40904542 -1.90724574
|
|||
|
32 0.00000000 -4.30386105 -0.32229156 4.26633325 -0.91499697
|
|||
|
33 -1.87438367 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
34 0.00000000 -1.92543798 -0.14418505 1.90724574 -0.40904542
|
|||
|
35 -4.19767603 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
36 0.06207182 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
37 -0.03385764 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
38 0.00983537 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
39 0.00459115 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
40 0.00000000 -0.21473572 2.86756720 0.61034435 2.84583719
|
|||
|
41 0.00000000 -2.86756720 -0.21473572 -2.84583719 0.61034435
|
|||
|
42 2.78864657 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.66826136 -8.92391990 -1.90168515 -8.86693931
|
|||
|
44 0.00000000 8.92391990 0.66826136 8.86693931 -1.90168515
|
|||
|
45 -8.64639744 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 0.00000000 -0.06663074 0.88978263 0.19329156 0.90125569
|
|||
|
47 0.00000000 -0.88978263 -0.06663074 -0.90125569 0.19329156
|
|||
|
48 0.81863513 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
49 0.00072679 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 -0.00003191 0.00042611 -0.00010359 -0.00048300
|
|||
|
52 0.00072679 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
53 0.00000000 -0.00042611 -0.00003191 0.00048300 -0.00010359
|
|||
|
54 0.00444108 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
55 -0.02636086 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 -0.00012596 0.00168213 -0.00036222 -0.00168891
|
|||
|
58 -0.02636086 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
59 0.00000000 -0.00168213 -0.00012596 0.00168891 -0.00036222
|
|||
|
60 -0.01063677 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
61 0.00000000 -0.32229359 4.30388819 0.91499133 4.26630695
|
|||
|
62 0.00000000 -1.92475731 -0.14413407 -1.90795047 0.40919656
|
|||
|
63 1.87438547 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
64 0.00000000 -0.14413407 1.92475731 0.40919656 1.90795047
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 -0.14418595 1.92545012 0.40904290 1.90723398
|
|||
|
67 0.00000000 -4.30388819 -0.32229359 -4.26630695 0.91499133
|
|||
|
68 1.87438547 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
69 0.00000000 -1.92545012 -0.14418595 -1.90723398 0.40904290
|
|||
|
70 4.19768004 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
36 37 38 39 40
|
|||
|
1 -0.02338920 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
2 -0.05008708 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
3 0.23409703 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
4 -0.15242294 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
5 0.00000000 0.00399889 0.00122094 0.00137429 -0.00156520
|
|||
|
6 0.00000000 -0.00122094 0.00399889 0.00156520 0.00137429
|
|||
|
7 -3.09138745 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
8 0.00000000 -0.01227031 -0.00374635 -0.00423016 0.00481779
|
|||
|
9 0.00000000 0.00374635 -0.01227031 -0.00481779 -0.00423016
|
|||
|
10 9.69536712 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00189134 0.00057746 0.00065180 -0.00074234
|
|||
|
12 0.00000000 -0.00057746 0.00189134 0.00074234 0.00065180
|
|||
|
13 -1.08591249 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
14 0.00174777 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 -0.00000940 -0.00000287 0.00002447 -0.00002787
|
|||
|
17 0.00174777 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00000287 -0.00000940 0.00002787 0.00002447
|
|||
|
19 -0.00583525 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
20 -0.02082499 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00002150 0.00000656 -0.00002764 0.00003148
|
|||
|
23 -0.02082499 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
24 0.00000000 -0.00000656 0.00002150 -0.00003148 -0.00002764
|
|||
|
25 -0.04899392 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.25256967 0.07711421 -0.36443375 0.41505907
|
|||
|
27 0.00000000 -0.03448653 0.11295261 -0.18562008 -0.16297974
|
|||
|
28 -2.06444254 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.11295260 0.03448653 -0.16297974 0.18562008
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 -0.43967193 -0.13424000 0.65610343 -0.74724605
|
|||
|
32 0.00000000 -0.07711423 0.25256969 -0.41505907 -0.36443374
|
|||
|
33 -2.06444254 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|||
|
34 0.00000000 0.13424003 -0.43967196 0.74724605 0.65610341
|
|||
|
35 -4.60390642 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
36 0.02338937 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
37 0.05008703 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
38 -0.23409705 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
39 0.15242291 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
40 0.00000000 0.00177696 0.00054254 -0.00282776 0.00322058
|
|||
|
41 0.00000000 -0.00054254 0.00177696 -0.00322058 -0.00282776
|
|||
|
42 -3.09138505 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
43 0.00000000 -0.00544013 -0.00166097 0.00868692 -0.00989366
|
|||
|
44 0.00000000 0.00166097 -0.00544013 0.00989366 0.00868692
|
|||
|
45 9.69535965 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00083876 0.00025609 -0.00133881 0.00152480
|
|||
|
47 0.00000000 -0.00025609 0.00083876 -0.00152480 -0.00133881
|
|||
|
48 -1.08591179 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
49 -0.00174776 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00003001 0.00000916 0.00001454 -0.00001656
|
|||
|
52 -0.00174776 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
53 0.00000000 -0.00000916 0.00003001 0.00001656 0.00001454
|
|||
|
54 0.00583524 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
55 0.02082495 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 -0.00004222 -0.00001289 -0.00001159 0.00001320
|
|||
|
58 0.02082495 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
59 0.00000000 0.00001289 -0.00004222 -0.00001320 -0.00001159
|
|||
|
60 0.04899389 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.53339136 0.16285430 0.16664978 -0.18979995
|
|||
|
62 0.00000000 -0.07283066 0.23853989 0.08488113 0.07452806
|
|||
|
63 -2.06444091 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.23853989 0.07283066 0.07452805 -0.08488112
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 -0.94877764 -0.28967946 -0.30670561 0.34931165
|
|||
|
67 0.00000000 -0.16285429 0.53339135 0.18979995 0.16664980
|
|||
|
68 -2.06444091 -0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
69 0.00000000 0.28967944 -0.94877763 -0.34931166 -0.30670565
|
|||
|
70 -4.60390277 0.00000000 0.00000000 0.00000000 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 0.00000010 -0.00000000 -0.00002334 0.00000001 0.00000000
|
|||
|
15 0.00000000 0.00000011 -0.00000001 -0.00002695 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 -0.00000010 0.00000000 0.00002334 -0.00000001 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 0.00000037 -0.00000000 0.00003227 -0.00000001 0.00000000
|
|||
|
21 0.00000000 0.00000043 0.00000001 0.00003726 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 -0.00000037 0.00000000 -0.00003227 0.00000001 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 0.00000000 0.00000000 0.00000000 -0.00001682
|
|||
|
27 -0.00000000 0.00000000 0.00000000 0.00000000 0.00016726
|
|||
|
28 -0.00688839 0.00003367 -0.86599799 0.00019313 0.00000000
|
|||
|
29 0.00000000 0.00000000 -0.00000000 0.00000000 0.00002256
|
|||
|
30 -0.00003891 -0.00795403 -0.00022301 -0.99996834 0.00000000
|
|||
|
31 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012467
|
|||
|
33 0.00688839 -0.00003367 0.86599799 -0.00019313 -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 -0.00002332 0.00000011 0.00000047 -0.00000000 0.00000000
|
|||
|
50 -0.00000013 -0.00002693 0.00000000 0.00000054 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00002332 -0.00000011 -0.00000047 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 0.00003225 -0.00000016 -0.00000014 0.00000000 0.00000000
|
|||
|
56 0.00000018 0.00003724 0.00000000 -0.00000017 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 -0.00003225 0.00000016 0.00000014 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 -0.00000000 0.00000000 0.00000000 -0.10566329
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 1.05114387
|
|||
|
63 0.86598765 -0.00423635 -0.00688848 0.00000153 -0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.14176218
|
|||
|
65 0.00489171 0.99995640 -0.00000180 -0.00795413 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.78347640
|
|||
|
68 -0.86598765 0.00423635 0.00688848 -0.00000153 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000002
|
|||
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 47 48 49 50
|
|||
|
1 0.00000000 0.00000000 0.00000000 -0.01623118 0.00893448
|
|||
|
2 0.00000000 0.00000000 0.00000000 0.00520017 0.00147446
|
|||
|
3 0.00000000 0.00000000 0.00000000 0.01590916 -0.02547338
|
|||
|
4 0.00000000 0.00000000 0.00000000 0.00059361 0.01004589
|
|||
|
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 -0.01612539 0.03293607
|
|||
|
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 0.04906526 -0.10237823
|
|||
|
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 -0.00718431 0.01688291
|
|||
|
14 0.00000000 0.00000000 0.00000000 -0.00088195 0.00034902
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.00000000 0.00000000 -0.00088195 0.00034902
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 0.00000000 0.00000000 -0.00066916 0.00105110
|
|||
|
20 0.00000000 0.00000000 0.00000000 -0.00162183 0.00338884
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 0.00000000 0.00000000 -0.00162183 0.00338884
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 0.00000000 0.00000000 -0.00153461 0.00381159
|
|||
|
26 -0.00012468 0.33064758 0.71810318 0.00000000 0.00000000
|
|||
|
27 -0.00002257 0.96343650 -0.44361027 0.00000000 0.00000000
|
|||
|
28 0.00000000 0.00000000 0.00000000 -0.48387955 -0.45437211
|
|||
|
29 0.00016728 -0.44361027 -0.96343650 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 -0.00000001 -0.00000002 0.00000000 0.00000000
|
|||
|
32 0.00001682 -0.71810318 0.33064758 0.00000000 0.00000000
|
|||
|
33 0.00000000 0.00000000 -0.00000000 -0.48387955 -0.45437211
|
|||
|
34 0.00000000 0.00000002 -0.00000001 0.00000000 0.00000000
|
|||
|
35 0.00000000 0.00000000 0.00000000 0.68502987 0.75248526
|
|||
|
36 0.00000000 0.00000000 0.00000000 -0.01622363 -0.00894819
|
|||
|
37 0.00000000 0.00000000 0.00000000 0.00520141 -0.00147007
|
|||
|
38 0.00000000 0.00000000 0.00000000 0.01588763 0.02548680
|
|||
|
39 0.00000000 0.00000000 0.00000000 0.00060210 -0.01004538
|
|||
|
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 0.01609755 0.03294967
|
|||
|
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 -0.04897872 -0.10241962
|
|||
|
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 0.00717005 0.01688898
|
|||
|
49 0.00000000 0.00000000 0.00000000 -0.00088165 -0.00034977
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 0.00000000 0.00000000 -0.00088165 -0.00034977
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 0.00000000 0.00000000 -0.00066829 -0.00105165
|
|||
|
55 0.00000000 0.00000000 0.00000000 -0.00161898 -0.00339020
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 0.00000000 0.00000000 -0.00161898 -0.00339020
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 0.00000000 0.00000000 -0.00153136 -0.00381290
|
|||
|
61 -0.78347640 -0.00005263 -0.00011427 0.00000000 0.00000000
|
|||
|
62 -0.14176218 -0.00015330 0.00007059 0.00000000 0.00000000
|
|||
|
63 0.00000000 0.00000000 0.00000000 0.48426320 -0.45396320
|
|||
|
64 1.05114387 0.00007060 0.00015332 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 0.10566329 0.00011427 -0.00005261 0.00000000 0.00000000
|
|||
|
68 0.00000000 0.00000000 0.00000000 0.48426320 -0.45396320
|
|||
|
69 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00000000 0.00000000 0.00000000 -0.68566530 0.75190631
|
|||
|
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 0.00416925 -0.00148238 0.00000000 0.00000000 0.00000000
|
|||
|
6 -0.00148238 -0.00416925 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
8 -0.00896575 0.00318777 0.00000000 0.00000000 0.00000000
|
|||
|
9 0.00318777 0.00896575 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
11 0.00235919 -0.00083881 0.00000000 0.00000000 0.00000000
|
|||
|
12 -0.00083881 -0.00235919 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
14 0.00000000 0.00000000 -0.00192820 0.74427273 0.00202262
|
|||
|
15 0.00000000 0.00000000 0.85941213 0.00222649 0.87069913
|
|||
|
16 0.81485685 -0.28972251 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.00000000 0.00192820 -0.74427273 -0.00202262
|
|||
|
18 -0.28972251 -0.81485685 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
20 0.00000000 0.00000000 0.00093515 -0.36096068 -0.00098095
|
|||
|
21 0.00000000 0.00000000 -0.41680149 -0.00107982 -0.42227935
|
|||
|
22 -0.39515301 0.14049673 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 0.00000000 -0.00093515 0.36096068 0.00098095
|
|||
|
24 0.14049673 0.39515301 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
26 0.00287300 -0.00102150 0.00000000 0.00000000 0.00000000
|
|||
|
27 -0.00045683 -0.00128485 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 0.00000000 0.00000003 -0.00001140 -0.00000003
|
|||
|
29 0.00128485 -0.00045683 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 -0.00001316 -0.00000003 -0.00001381
|
|||
|
31 0.00126710 -0.00045052 0.00000000 0.00000000 0.00000000
|
|||
|
32 -0.00102150 -0.00287300 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 0.00000000 -0.00000003 0.00001140 0.00000003
|
|||
|
34 -0.00045052 -0.00126710 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 0.00416691 -0.00148155 0.00000000 0.00000000 0.00000000
|
|||
|
41 -0.00148155 -0.00416691 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
43 -0.00896068 0.00318597 0.00000000 0.00000000 0.00000000
|
|||
|
44 0.00318597 0.00896068 0.00000000 0.00000000 0.00000000
|
|||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
46 0.00235788 -0.00083834 0.00000000 0.00000000 0.00000000
|
|||
|
47 -0.00083834 -0.00235788 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
49 0.00000000 0.00000000 -0.00195352 0.75404680 -0.00199640
|
|||
|
50 0.00000000 0.00000000 0.87069825 0.00225573 -0.85941302
|
|||
|
51 -0.81529464 0.28987816 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 0.00000000 0.00195352 -0.75404680 0.00199640
|
|||
|
53 0.28987816 0.81529464 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
55 0.00000000 0.00000000 0.00094743 -0.36570099 0.00096823
|
|||
|
56 0.00000000 0.00000000 -0.42227513 -0.00109400 0.41680577
|
|||
|
57 0.39536536 -0.14057223 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 0.00000000 -0.00094743 0.36570099 -0.00096823
|
|||
|
59 -0.14057223 -0.39536536 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
61 0.00287136 -0.00102091 0.00000000 0.00000000 0.00000000
|
|||
|
62 -0.00045657 -0.00128411 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 0.00000000 -0.00000003 0.00001155 -0.00000003
|
|||
|
64 0.00128411 -0.00045657 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00001333 0.00000003 -0.00001363
|
|||
|
66 0.00126636 -0.00045026 0.00000000 0.00000000 0.00000000
|
|||
|
67 -0.00102091 -0.00287136 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 0.00000000 0.00000003 -0.00001155 0.00000003
|
|||
|
69 -0.00045026 -0.00126636 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 0.00456267 0.00000000 0.00000000 -0.07076008
|
|||
|
2 0.00000000 0.00580735 0.00000000 0.00000000 0.04437363
|
|||
|
3 0.00000000 -0.03929016 0.00000000 0.00000000 -0.03560429
|
|||
|
4 0.00000000 0.01770150 0.00000000 0.00000000 0.06519086
|
|||
|
5 0.00000000 0.00000000 0.00470716 -0.00004840 0.00000000
|
|||
|
6 0.00000000 0.00000000 0.00004840 0.00470716 0.00000000
|
|||
|
7 0.00000000 0.02605176 0.00000000 0.00000000 0.05474949
|
|||
|
8 0.00000000 0.00000000 -0.01030421 0.00010595 0.00000000
|
|||
|
9 0.00000000 0.00000000 -0.00010595 -0.01030421 0.00000000
|
|||
|
10 0.00000000 -0.05408203 0.00000000 0.00000000 -0.12833757
|
|||
|
11 0.00000000 0.00000000 0.00262239 -0.00002696 0.00000000
|
|||
|
12 0.00000000 0.00000000 0.00002696 0.00262239 0.00000000
|
|||
|
13 0.00000000 0.01344784 0.00000000 0.00000000 0.03421897
|
|||
|
14 -0.75404756 -0.43094154 0.00000000 0.00000000 0.43326802
|
|||
|
15 0.00233552 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 -0.86527601 0.00889663 0.00000000
|
|||
|
17 0.75404756 -0.43094154 0.00000000 0.00000000 0.43326802
|
|||
|
18 0.00000000 0.00000000 -0.00889663 -0.86527601 0.00000000
|
|||
|
19 0.00000000 0.86663381 0.00000000 0.00000000 -0.86478208
|
|||
|
20 0.36570465 0.21607035 0.00000000 0.00000000 -0.20181375
|
|||
|
21 -0.00113270 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.41969608 -0.00431525 0.00000000
|
|||
|
23 -0.36570465 0.21607035 0.00000000 0.00000000 -0.20181375
|
|||
|
24 0.00000000 0.00000000 0.00431525 0.41969608 0.00000000
|
|||
|
25 0.00000000 -0.41349486 0.00000000 0.00000000 0.43017833
|
|||
|
26 0.00000000 0.00000000 0.00337274 -0.00003468 0.00000000
|
|||
|
27 0.00000000 0.00000000 0.00001551 0.00150834 0.00000000
|
|||
|
28 0.00001196 0.00770538 0.00000000 0.00000000 0.01927124
|
|||
|
29 0.00000000 0.00000000 0.00150834 -0.00001551 0.00000000
|
|||
|
30 -0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00154058 -0.00001584 0.00000000
|
|||
|
32 0.00000000 0.00000000 0.00003468 0.00337274 0.00000000
|
|||
|
33 -0.00001196 0.00770538 0.00000000 0.00000000 0.01927124
|
|||
|
34 0.00000000 0.00000000 0.00001584 0.00154058 0.00000000
|
|||
|
35 0.00000000 0.01688040 0.00000000 0.00000000 0.04422218
|
|||
|
36 0.00000000 0.00456546 0.00000000 0.00000000 0.07075991
|
|||
|
37 0.00000000 0.00580559 0.00000000 0.00000000 -0.04437386
|
|||
|
38 0.00000000 -0.03928874 0.00000000 0.00000000 0.03560584
|
|||
|
39 0.00000000 0.01769893 0.00000000 0.00000000 -0.06519156
|
|||
|
40 0.00000000 0.00000000 -0.00470950 0.00004842 0.00000000
|
|||
|
41 0.00000000 0.00000000 -0.00004842 -0.00470950 0.00000000
|
|||
|
42 0.00000000 -0.02604964 0.00000000 0.00000000 0.05475047
|
|||
|
43 0.00000000 0.00000000 0.01030916 -0.00010600 0.00000000
|
|||
|
44 0.00000000 0.00000000 0.00010600 0.01030916 0.00000000
|
|||
|
45 0.00000000 0.05407709 0.00000000 0.00000000 -0.12833949
|
|||
|
46 0.00000000 0.00000000 -0.00262372 0.00002698 0.00000000
|
|||
|
47 0.00000000 0.00000000 -0.00002698 -0.00262372 0.00000000
|
|||
|
48 0.00000000 -0.01344650 0.00000000 0.00000000 0.03421949
|
|||
|
49 0.74427351 -0.43095870 0.00000000 0.00000000 -0.43325095
|
|||
|
50 -0.00230525 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 -0.86481141 0.00889185 0.00000000
|
|||
|
52 -0.74427351 -0.43095870 0.00000000 0.00000000 -0.43325095
|
|||
|
53 0.00000000 0.00000000 -0.00889185 -0.86481141 0.00000000
|
|||
|
54 0.00000000 0.86666806 0.00000000 0.00000000 0.86474775
|
|||
|
55 -0.36096439 0.21607835 0.00000000 0.00000000 0.20180520
|
|||
|
56 0.00111802 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.41947078 -0.00431293 0.00000000
|
|||
|
58 0.36096439 0.21607835 0.00000000 0.00000000 0.20180520
|
|||
|
59 0.00000000 0.00000000 0.00431293 0.41947078 0.00000000
|
|||
|
60 0.00000000 -0.41351190 0.00000000 0.00000000 -0.43016196
|
|||
|
61 0.00000000 0.00000000 -0.00337430 0.00003469 0.00000000
|
|||
|
62 0.00000000 0.00000000 -0.00001552 -0.00150903 0.00000000
|
|||
|
63 0.00001180 -0.00770465 0.00000000 0.00000000 0.01927150
|
|||
|
64 0.00000000 0.00000000 -0.00150903 0.00001552 0.00000000
|
|||
|
65 -0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 -0.00154125 0.00001585 0.00000000
|
|||
|
67 0.00000000 0.00000000 -0.00003469 -0.00337430 0.00000000
|
|||
|
68 -0.00001180 -0.00770465 0.00000000 0.00000000 0.01927150
|
|||
|
69 0.00000000 0.00000000 -0.00001585 -0.00154125 0.00000000
|
|||
|
70 0.00000000 -0.01687873 0.00000000 0.00000000 0.04422272
|
|||
|
61 62 63 64 65
|
|||
|
1 9.90391723 -10.38445904 3.90229259 0.00000000 0.00000000
|
|||
|
2 -2.27791614 2.29747658 -0.86548922 0.00000000 0.00000000
|
|||
|
3 -6.50890525 6.90317870 -2.57568120 -0.00000000 0.00000000
|
|||
|
4 -2.63754112 2.71222090 -1.05247120 0.00000000 0.00000000
|
|||
|
5 0.00000000 0.00000000 0.00000000 0.08631105 0.94361552
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.94361552 -0.08631105
|
|||
|
7 -0.32312400 0.02712566 0.83177910 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.00000000 0.00000000 -0.57778985 -6.31682107
|
|||
|
9 0.00000000 0.00000000 0.00000000 -6.31682107 0.57778985
|
|||
|
10 2.27099206 -0.23212355 -5.71538257 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.04232944 0.46277638
|
|||
|
12 0.00000000 0.00000000 0.00000000 0.46277638 -0.04232944
|
|||
|
13 -0.16554222 -0.00384447 0.39497690 0.00000000 0.00000000
|
|||
|
14 -0.37692796 0.42551552 -0.16681380 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00015894 0.00173765
|
|||
|
17 -0.37692796 0.42551552 -0.16681380 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00173765 -0.00015894
|
|||
|
19 -0.37997425 0.43379566 -0.15047536 0.00000000 0.00000000
|
|||
|
20 0.63615289 -0.67981770 0.26107371 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 -0.00012819 -0.00140146
|
|||
|
23 0.63615289 -0.67981770 0.26107371 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 -0.00140146 0.00012819
|
|||
|
25 0.63660229 -0.68903432 0.24705875 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.32458759 3.54862887
|
|||
|
27 0.00000000 0.00000000 0.00000000 1.58699508 -0.14515998
|
|||
|
28 -0.57575546 0.06289003 1.44574424 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.14515998 1.58699508
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 0.14513421 1.58671332
|
|||
|
32 0.00000000 0.00000000 0.00000000 3.54862887 -0.32458759
|
|||
|
33 -0.57575546 0.06289003 1.44574424 0.00000000 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 1.58671332 -0.14513421
|
|||
|
35 -1.28635446 0.13994373 3.23017793 0.00000000 0.00000000
|
|||
|
36 9.90400676 10.38446100 3.90206073 0.00000000 0.00000000
|
|||
|
37 -2.27793595 -2.29747630 -0.86543786 0.00000000 0.00000000
|
|||
|
38 -6.50896474 -6.90318027 -2.57552737 0.00000000 0.00000000
|
|||
|
39 -2.63756453 -2.71222171 -1.05241043 0.00000000 0.00000000
|
|||
|
40 0.00000000 0.00000000 0.00000000 0.08631273 0.94363392
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.94363392 -0.08631273
|
|||
|
42 0.32312484 0.02710420 -0.83178280 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 -0.57780096 -6.31694257
|
|||
|
44 0.00000000 -0.00000000 0.00000000 -6.31694257 0.57780096
|
|||
|
45 -2.27099767 -0.23197556 5.71540698 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.04233027 0.46278545
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.46278545 -0.04233027
|
|||
|
48 0.16554249 -0.00385477 -0.39497840 0.00000000 0.00000000
|
|||
|
49 -0.37693164 -0.42551601 -0.16680426 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 -0.00015894 -0.00173761
|
|||
|
52 -0.37693164 -0.42551601 -0.16680426 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 -0.00173761 0.00015894
|
|||
|
54 -0.37997799 -0.43379576 -0.15046573 0.00000000 0.00000000
|
|||
|
55 0.63615876 0.67981807 0.26105855 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00012819 0.00140142
|
|||
|
58 0.63615876 0.67981807 0.26105855 0.00000000 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00140142 -0.00012819
|
|||
|
60 0.63660822 0.68903438 0.24704346 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.32459382 3.54869692
|
|||
|
62 0.00000000 0.00000000 0.00000000 1.58702551 -0.14516277
|
|||
|
63 0.57575689 0.06285258 -1.44575039 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.14516277 1.58702551
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 0.14513700 1.58674375
|
|||
|
67 0.00000000 0.00000000 0.00000000 3.54869692 -0.32459382
|
|||
|
68 0.57575689 0.06285258 -1.44575039 0.00000000 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 1.58674375 -0.14513700
|
|||
|
70 1.28635766 0.13986007 -3.23019168 0.00000000 0.00000000
|
|||
|
66 67 68 69 70
|
|||
|
1 0.00000000 0.00000000 0.47729132 53.85790966 -54.53362438
|
|||
|
2 0.00000000 0.00000000 -0.07687592 -26.13006865 26.39113654
|
|||
|
3 -0.00000000 0.00000000 -0.41432299 -31.69994005 32.24527625
|
|||
|
4 0.00000000 0.00000000 -0.05193074 -15.18889995 15.24620449
|
|||
|
5 0.20786526 -0.95044005 0.00000000 0.00000000 0.00000000
|
|||
|
6 -0.95044005 -0.20786526 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 0.00000000 1.09943885 0.02984453 -0.03549789
|
|||
|
8 -1.37399479 6.28243347 0.00000000 0.00000000 0.00000000
|
|||
|
9 6.28243347 1.37399479 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00000000 0.00000000 -6.86732971 -0.11267688 0.13206140
|
|||
|
11 0.10256632 -0.46897273 0.00000000 0.00000000 0.00000000
|
|||
|
12 -0.46897273 -0.10256632 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 0.00000000 0.56563035 -0.00797118 -0.05691706
|
|||
|
14 0.00000000 0.00000000 -0.01127112 3.49597398 -3.52759346
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 -0.00038063 0.00174039 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.00000000 -0.01127112 3.49597398 -3.52759346
|
|||
|
18 0.00174039 0.00038063 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 0.00000000 -0.03968910 3.49763678 -3.52199793
|
|||
|
20 0.00000000 0.00000000 0.03521872 3.24614132 -3.31049499
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00030795 -0.00140809 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 0.00000000 0.03521872 3.24614132 -3.31049499
|
|||
|
24 -0.00140809 -0.00030795 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 0.00000000 0.05934455 3.23966843 -3.32360174
|
|||
|
26 0.76965603 -3.51916387 0.00000000 0.00000000 0.00000000
|
|||
|
27 -1.57381793 -0.34420064 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 0.00000000 1.69543027 0.02549139 -0.02357459
|
|||
|
29 0.34420064 -1.57381793 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.34426230 -1.57409983 0.00000000 0.00000000 0.00000000
|
|||
|
32 -3.51916387 -0.76965603 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 0.00000000 1.69543027 0.02549139 -0.02357459
|
|||
|
34 -1.57409983 -0.34426230 0.00000000 0.00000000 0.00000000
|
|||
|
35 0.00000000 0.00000000 3.79580906 0.05733522 -0.05338789
|
|||
|
36 0.00000000 0.00000000 -0.47728564 53.85793512 54.53359925
|
|||
|
37 0.00000000 0.00000000 0.07687474 -26.13008096 -26.39112435
|
|||
|
38 0.00000000 0.00000000 0.41431924 -31.69995510 -32.24526147
|
|||
|
39 0.00000000 0.00000000 0.05192919 -15.18890707 -15.24619741
|
|||
|
40 -0.20786143 0.95042254 0.00000000 0.00000000 0.00000000
|
|||
|
41 0.95042254 0.20786143 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 0.00000000 1.09943640 -0.02984454 -0.03549787
|
|||
|
43 1.37396913 -6.28231613 0.00000000 0.00000000 0.00000000
|
|||
|
44 -6.28231613 -1.37396913 0.00000000 0.00000000 0.00000000
|
|||
|
45 0.00000000 0.00000000 -6.86731276 0.11267692 0.13206133
|
|||
|
46 -0.10256444 0.46896413 0.00000000 0.00000000 0.00000000
|
|||
|
47 0.46896413 0.10256444 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 0.00000000 0.56562918 0.00797115 -0.05691706
|
|||
|
49 0.00000000 0.00000000 0.01127083 3.49597562 3.52759183
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -0.00038064 0.00174043 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 0.00000000 0.01127083 3.49597562 3.52759183
|
|||
|
53 0.00174043 0.00038064 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 0.00000000 0.03968887 3.49763842 3.52199630
|
|||
|
55 0.00000000 0.00000000 -0.03521833 3.24614286 3.31049347
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00030796 -0.00140812 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 0.00000000 -0.03521833 3.24614286 3.31049347
|
|||
|
59 -0.00140812 -0.00030796 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 0.00000000 -0.05934420 3.23966999 3.32360023
|
|||
|
61 -0.76964161 3.51909795 0.00000000 0.00000000 0.00000000
|
|||
|
62 1.57378844 0.34419419 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 0.00000000 1.69542598 -0.02549140 -0.02357458
|
|||
|
64 -0.34419419 1.57378844 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -0.34425585 1.57407035 0.00000000 0.00000000 0.00000000
|
|||
|
67 3.51909795 0.76964161 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 0.00000000 1.69542598 -0.02549140 -0.02357458
|
|||
|
69 1.57407035 0.34425585 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00000000 0.00000000 3.79579947 -0.05733524 -0.05338786
|
|||
|
|
|||
|
---------------------------------------
|
|||
|
UHF spin-up orbital energies
|
|||
|
---------------------------------------
|
|||
|
1
|
|||
|
1 -0.50735830
|
|||
|
2 -0.49266348
|
|||
|
3 0.22839670
|
|||
|
4 0.26192286
|
|||
|
5 0.42779199
|
|||
|
6 0.47005695
|
|||
|
7 0.47005695
|
|||
|
8 0.48666772
|
|||
|
9 0.48666772
|
|||
|
10 0.57325813
|
|||
|
11 1.12260535
|
|||
|
12 1.13283797
|
|||
|
13 1.75318829
|
|||
|
14 1.81271231
|
|||
|
15 1.81271231
|
|||
|
16 1.83871986
|
|||
|
17 1.83871986
|
|||
|
18 1.93863476
|
|||
|
19 2.06789532
|
|||
|
20 2.06789532
|
|||
|
21 2.06826128
|
|||
|
22 2.06826128
|
|||
|
23 2.06829950
|
|||
|
24 2.06829950
|
|||
|
25 2.06882388
|
|||
|
26 2.06882388
|
|||
|
27 2.07030461
|
|||
|
28 2.09710943
|
|||
|
29 3.03642911
|
|||
|
30 3.07948075
|
|||
|
31 4.37254335
|
|||
|
32 4.41842451
|
|||
|
33 4.41842451
|
|||
|
34 4.44409215
|
|||
|
35 4.44409215
|
|||
|
36 4.55782969
|
|||
|
37 6.05524149
|
|||
|
38 6.05524149
|
|||
|
39 6.05524541
|
|||
|
40 6.05524541
|
|||
|
41 6.05525516
|
|||
|
42 6.05525516
|
|||
|
43 6.05525564
|
|||
|
44 6.05525564
|
|||
|
45 6.05527423
|
|||
|
46 6.05527423
|
|||
|
47 6.05527439
|
|||
|
48 6.05527439
|
|||
|
49 6.05535041
|
|||
|
50 6.05556358
|
|||
|
51 8.12098025
|
|||
|
52 8.12098025
|
|||
|
53 8.12119837
|
|||
|
54 8.12119837
|
|||
|
55 8.12121700
|
|||
|
56 8.12121700
|
|||
|
57 8.12130141
|
|||
|
58 8.12142605
|
|||
|
59 8.12142605
|
|||
|
60 8.12725292
|
|||
|
61 9.62545359
|
|||
|
62 9.65428353
|
|||
|
63 9.67589656
|
|||
|
64 9.69436376
|
|||
|
65 9.69436376
|
|||
|
66 9.70697243
|
|||
|
67 9.70697243
|
|||
|
68 9.76148777
|
|||
|
69 22.23718881
|
|||
|
70 22.63207827
|
|||
|
|
|||
|
---------------------------------------
|
|||
|
UHF spin-down orbital energies
|
|||
|
---------------------------------------
|
|||
|
1
|
|||
|
1 0.03025214
|
|||
|
2 0.06716746
|
|||
|
3 0.35368786
|
|||
|
4 0.36102930
|
|||
|
5 0.49152614
|
|||
|
6 0.53600910
|
|||
|
7 0.53600910
|
|||
|
8 0.55347260
|
|||
|
9 0.55347260
|
|||
|
10 0.64303415
|
|||
|
11 1.21626922
|
|||
|
12 1.22895709
|
|||
|
13 1.82474506
|
|||
|
14 1.88206766
|
|||
|
15 1.88206766
|
|||
|
16 1.90732521
|
|||
|
17 1.90732521
|
|||
|
18 2.00175740
|
|||
|
19 2.11277709
|
|||
|
20 2.11277709
|
|||
|
21 2.11309525
|
|||
|
22 2.11309525
|
|||
|
23 2.11312997
|
|||
|
24 2.11312997
|
|||
|
25 2.11361614
|
|||
|
26 2.11361614
|
|||
|
27 2.11541627
|
|||
|
28 2.14394958
|
|||
|
29 3.11278864
|
|||
|
30 3.15475511
|
|||
|
31 4.42187226
|
|||
|
32 4.46689994
|
|||
|
33 4.46689994
|
|||
|
34 4.49213527
|
|||
|
35 4.49213527
|
|||
|
36 4.60405822
|
|||
|
37 6.08698375
|
|||
|
38 6.08698375
|
|||
|
39 6.08698401
|
|||
|
40 6.08698401
|
|||
|
41 6.08699628
|
|||
|
42 6.08699628
|
|||
|
43 6.08699645
|
|||
|
44 6.08699645
|
|||
|
45 6.08701724
|
|||
|
46 6.08701724
|
|||
|
47 6.08701741
|
|||
|
48 6.08701741
|
|||
|
49 6.08709415
|
|||
|
50 6.08729636
|
|||
|
51 8.16519078
|
|||
|
52 8.16519078
|
|||
|
53 8.16540255
|
|||
|
54 8.16540255
|
|||
|
55 8.16542034
|
|||
|
56 8.16542034
|
|||
|
57 8.16552348
|
|||
|
58 8.16562333
|
|||
|
59 8.16562333
|
|||
|
60 8.17139728
|
|||
|
61 9.68589821
|
|||
|
62 9.71607627
|
|||
|
63 9.72102768
|
|||
|
64 9.73753871
|
|||
|
65 9.73753871
|
|||
|
66 9.75000748
|
|||
|
67 9.75000748
|
|||
|
68 9.80395211
|
|||
|
69 22.24919366
|
|||
|
70 22.64417163
|
|||
|
|
|||
|
Total CPU time for UHF = 1.192 seconds
|
|||
|
|
|||
|
|
|||
|
AO to MO transformation... Please be patient
|
|||
|
|
|||
|
Total CPU time for AO to MO transformation = 14.643 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 | 0.739645 | 20.126757 |
|
|||
|
| 2 | 0.747615 | 20.343630 |
|
|||
|
| 3 | 0.790484 | 21.510162 |
|
|||
|
| 4 | 0.798211 | 21.720418 |
|
|||
|
| 5 | 0.943045 | 25.661556 |
|
|||
|
| 6 | 0.962631 | 26.194537 |
|
|||
|
| 7 | 0.974516 | 26.517942 |
|
|||
|
| 8 | 0.974516 | 26.517942 |
|
|||
|
| 9 | 0.978400 | 26.623617 |
|
|||
|
| 10 | 0.978400 | 26.623617 |
|
|||
|
| 11 | 1.042589 | 28.370281 |
|
|||
|
| 12 | 1.042589 | 28.370281 |
|
|||
|
| 13 | 1.045257 | 28.442889 |
|
|||
|
| 14 | 1.045257 | 28.442889 |
|
|||
|
| 15 | 1.108530 | 30.164627 |
|
|||
|
| 16 | 1.115994 | 30.367736 |
|
|||
|
| 17 | 1.625962 | 44.244690 |
|
|||
|
| 18 | 1.627850 | 44.296066 |
|
|||
|
| 19 | 1.704761 | 46.388896 |
|
|||
|
| 20 | 1.706547 | 46.437503 |
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
*** 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| -13.805922 0.823203| 0.023889 -0.709707| 0.964556 0.983640| -13.782880 0.125106|
|
|||
|
| 2| -13.406056 1.827720| 0.009640 -0.828691| 0.964302 0.980685| -13.396760 1.015034|
|
|||
|
| 3| 6.214991 9.624337| -0.167859 -1.065234| 0.993546 0.967379| 6.048215 8.593852|
|
|||
|
| 4| 7.127284 9.824108| -0.135021 -0.913269| 0.994951 0.971585| 6.992945 8.936789|
|
|||
|
| 5| 11.640813 13.375108| -0.257454 -0.528589| 0.991451 0.979951| 11.385560 12.857116|
|
|||
|
| 6| 12.790901 14.585550| -0.281868 -0.560922| 0.990853 0.979136| 12.511612 14.036332|
|
|||
|
| 7| 12.790901 14.585550| -0.281868 -0.560922| 0.990853 0.979136| 12.511612 14.036332|
|
|||
|
| 8| 13.242903 15.060757| -0.294660 -0.582330| 0.990435 0.977997| 12.951061 14.491239|
|
|||
|
| 9| 13.242903 15.060757| -0.294660 -0.582330| 0.990435 0.977997| 12.951061 14.491239|
|
|||
|
| 10| 15.599148 17.497850| -0.365545 -0.714768| 0.987795 0.965561| 15.238065 16.807698|
|
|||
|
| 11| 30.547647 33.096371| -0.508940 -0.248650| 0.800189 0.558093| 30.140399 32.957602|
|
|||
|
| 12| 30.826091 33.441626| -0.590300 -0.569454| 0.804613 0.461998| 30.351128 33.178539|
|
|||
|
| 13| 47.706683 49.653842| -0.666545 -0.795729| 0.919560 0.898378| 47.093755 48.938977|
|
|||
|
| 14| 49.326414 51.213670| -0.824961 -1.012134| 0.949006 0.933083| 48.543521 50.269265|
|
|||
|
| 15| 49.326414 51.213670| -0.824961 -1.012134| 0.949006 0.933083| 48.543521 50.269265|
|
|||
|
| 16| 50.034116 51.900963| -0.869107 -1.069491| 0.946499 0.930919| 49.211507 50.905353|
|
|||
|
| 17| 50.034116 51.900963| -0.869107 -1.069491| 0.946499 0.930919| 49.211507 50.905353|
|
|||
|
| 18| 52.752939 54.470593| -0.938243 -1.175075| 0.719505 0.826176| 52.077868 53.499775|
|
|||
|
| 19| 56.270298 57.491593| -0.549467 -0.645739| 0.950277 0.947037| 55.748152 56.880055|
|
|||
|
| 20| 56.270298 57.491593| -0.549467 -0.645739| 0.950277 0.947037| 55.748152 56.880055|
|
|||
|
| 21| 56.280256 57.500250| -0.560788 -0.660862| 0.955673 0.950908| 55.744327 56.871831|
|
|||
|
| 22| 56.280256 57.500250| -0.560788 -0.660862| 0.955673 0.950908| 55.744327 56.871831|
|
|||
|
| 23| 56.281296 57.501195| -0.559126 -0.659052| 0.955559 0.950779| 55.747018 56.874583|
|
|||
|
| 24| 56.281296 57.501195| -0.559126 -0.659052| 0.955559 0.950779| 55.747018 56.874583|
|
|||
|
| 25| 56.295565 57.514425| -0.536310 -0.632814| 0.951409 0.946842| 55.785315 56.915250|
|
|||
|
| 26| 56.295565 57.514425| -0.536310 -0.632814| 0.951409 0.946842| 55.785315 56.915250|
|
|||
|
| 27| 56.335858 57.563409| -0.599133 -0.669533| 0.801400 0.916497| 55.855713 56.949783|
|
|||
|
| 28| 57.065254 58.339840| -0.576502 -0.903693| 0.673677 0.819813| 56.676878 57.598981|
|
|||
|
| 29| 82.625445 84.703293| -0.379647 -1.148202| 0.282445 0.118103| 82.518215 84.567687|
|
|||
|
| 30| 83.796939 85.845259| 0.756881 0.360384| 0.481662 0.587393| 84.161500 86.056946|
|
|||
|
| 31| 118.982965 120.325273| -0.547353 -0.531245| 0.806840 0.844515| 118.541339 119.876628|
|
|||
|
| 32| 120.231455 121.550539| -0.683016 -0.731107| 0.808492 0.887316| 119.679242 120.901816|
|
|||
|
| 33| 120.231455 121.550539| -0.683016 -0.731107| 0.808492 0.887316| 119.679242 120.901816|
|
|||
|
| 34| 120.929907 122.237227| -0.696918 -0.810302| 0.796161 0.741722| 120.375049 121.636208|
|
|||
|
| 35| 120.929907 122.237227| -0.696918 -0.810302| 0.796161 0.741722| 120.375049 121.636208|
|
|||
|
| 36| 124.024863 125.282805| -0.817538 -0.879085| 0.852169 0.908308| 123.328182 124.484325|
|
|||
|
| 37| 164.771514 165.635264| -0.762567 -0.800941| 0.959671 0.957709| 164.039700 164.868196|
|
|||
|
| 38| 164.771514 165.635264| -0.762567 -0.800941| 0.959671 0.957709| 164.039700 164.868196|
|
|||
|
| 39| 164.771620 165.635272| -0.762638 -0.800995| 0.959830 0.957725| 164.039618 164.868139|
|
|||
|
| 40| 164.771620 165.635272| -0.762638 -0.800995| 0.959830 0.957725| 164.039618 164.868139|
|
|||
|
| 41| 164.771885 165.635606| -0.763470 -0.801911| 0.959998 0.957872| 164.038956 164.867478|
|
|||
|
| 42| 164.771885 165.635606| -0.763470 -0.801911| 0.959998 0.957872| 164.038956 164.867478|
|
|||
|
| 43| 164.771899 165.635610| -0.763483 -0.801911| 0.959998 0.957872| 164.038957 164.867482|
|
|||
|
| 44| 164.771899 165.635610| -0.763483 -0.801911| 0.959998 0.957872| 164.038957 164.867482|
|
|||
|
| 45| 164.772405 165.636176| -0.764069 -0.802555| 0.960066 0.957942| 164.038847 164.867374|
|
|||
|
| 46| 164.772405 165.636176| -0.764069 -0.802555| 0.960066 0.957942| 164.038847 164.867374|
|
|||
|
| 47| 164.772409 165.636180| -0.764069 -0.802555| 0.960066 0.957942| 164.038852 164.867379|
|
|||
|
| 48| 164.772409 165.636180| -0.764069 -0.802555| 0.960066 0.957942| 164.038852 164.867379|
|
|||
|
| 49| 164.774478 165.638269| -0.761848 -0.800356| 0.959765 0.957620| 164.043282 164.871832|
|
|||
|
| 50| 164.780278 165.643771| -0.763029 -0.801145| 0.958701 0.957173| 164.048762 164.876936|
|
|||
|
| 51| 220.983128 222.186158| -2.225566 -2.321160| 0.862990 0.855561| 219.062487 220.200264|
|
|||
|
| 52| 220.983128 222.186158| -2.225566 -2.321160| 0.862990 0.855561| 219.062487 220.200264|
|
|||
|
| 53| 220.989064 222.191921| -2.237153 -2.332627| 0.864971 0.858012| 219.053990 220.190499|
|
|||
|
| 54| 220.989064 222.191921| -2.237153 -2.332627| 0.864971 0.858012| 219.053990 220.190499|
|
|||
|
| 55| 220.989571 222.192405| -2.237171 -2.332643| 0.864961 0.858002| 219.054505 220.190993|
|
|||
|
| 56| 220.989571 222.192405| -2.237171 -2.332643| 0.864961 0.858002| 219.054505 220.190993|
|
|||
|
| 57| 220.991868 222.195211| -2.211687 -2.317130| 0.834216 0.842524| 219.146843 220.242974|
|
|||
|
| 58| 220.995259 222.197929| -2.227212 -2.322955| 0.863016 0.855694| 219.073139 220.210190|
|
|||
|
| 59| 220.995259 222.197929| -2.227212 -2.322955| 0.863016 0.855694| 219.073139 220.210190|
|
|||
|
| 60| 221.153817 222.355046| -2.240248 -2.337090| 0.858058 0.850163| 219.231554 220.368137|
|
|||
|
| 61| 261.921933 263.566715| -2.759664 -2.899797| 0.802426 0.563927| 259.707507 261.931442|
|
|||
|
| 62| 262.706436 264.387902| -2.709486 -2.904329| 0.745647 0.834585| 260.686116 261.963993|
|
|||
|
| 63| 263.294556 264.522637| -1.696379 -1.855666| 0.924539 0.908217| 261.726188 262.837290|
|
|||
|
| 64| 263.797075 264.971925| -1.692436 -1.759933| 0.930058 0.926784| 262.223011 263.340846|
|
|||
|
| 65| 263.797075 264.971925| -1.692436 -1.759933| 0.930058 0.926784| 262.223011 263.340846|
|
|||
|
| 66| 264.140174 265.311217| -1.716298 -1.784653| 0.928726 0.925381| 262.546204 263.659734|
|
|||
|
| 67| 264.140174 265.311217| -1.716298 -1.784653| 0.928726 0.925381| 262.546204 263.659734|
|
|||
|
| 68| 265.623612 266.779125| -1.794223 -1.867019| 0.912198 0.913980| 263.986924 265.072707|
|
|||
|
| 69| 605.104729 605.431397| -0.837919 -0.840930| 0.973000 0.972789| 604.289433 604.613350|
|
|||
|
| 70| 615.850218 616.179295| -1.355562 -1.364594| 0.923727 0.922253| 614.598049 614.920795|
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
UG0W0 HOMO energy: 0.000000 eV
|
|||
|
UG0W0 LUMO energy: 0.125106 eV
|
|||
|
UG0W0 HOMO-LUMO gap : 0.125106 eV
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
RPA@UG0W0 total energy : -1.028003 au
|
|||
|
RPA@UG0W0 correlation energy: -0.028320 au
|
|||
|
GM@UG0W0 total energy : -1.053882 au
|
|||
|
GM@UG0W0 correlation energy: -0.054198 au
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
-------------------------------------------------------------
|
|||
|
BSE@UGW |