2742 lines
198 KiB
Plaintext
2742 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000147 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 3.609060 seconds
|
||
|
||
******************************************************************************************
|
||
* QuAcK QuAcK QuAcK *
|
||
* __ __ __ __ __ __ __ __ __ *
|
||
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
||
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
||
*|--------------------------------------------------------------------------------------|*
|
||
******************************************************************************************
|
||
|
||
----------------------
|
||
Number of atoms 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of spin-up electron 1
|
||
Number of spin-down electron 1
|
||
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 4.5353427011
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 0.2204905044
|
||
------------------
|
||
|
||
Gaussian basis set
|
||
------------------
|
||
Atom n. 1
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
0.7977000000 0.2568750000
|
||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Atom n. 2
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
0.7977000000 0.2568750000
|
||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
||
------------------
|
||
Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.180 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.8622026545 | -0.4381311779 | 1.000000 |
|
||
| 2 | -0.8994244806 | -0.4202666992 | 0.049651 |
|
||
| 3 | -0.9338199302 | -0.4603523433 | 0.063962 |
|
||
| 4 | -0.9727437277 | -0.5251595491 | 0.053497 |
|
||
| 5 | -0.9931608377 | -0.5740160089 | 0.030380 |
|
||
| 6 | -0.9992508169 | -0.5995285021 | 0.014298 |
|
||
| 7 | -1.0006460449 | -0.6114321859 | 0.006309 |
|
||
| 8 | -1.0009353213 | -0.6168504801 | 0.002738 |
|
||
| 9 | -1.0009931929 | -0.6192990179 | 0.001186 |
|
||
| 10 | -1.0010046255 | -0.6204004882 | 0.000518 |
|
||
| 11 | -1.0010068742 | -0.6208941475 | 0.000228 |
|
||
| 12 | -1.0010073160 | -0.6211147468 | 0.000100 |
|
||
| 13 | -1.0010074027 | -0.6212131050 | 0.000044 |
|
||
| 14 | -1.0010074197 | -0.6212568873 | 0.000020 |
|
||
| 15 | -1.0010074231 | -0.6212763527 | 0.000009 |
|
||
| 16 | -1.0010074237 | -0.6212849992 | 0.000004 |
|
||
| 17 | -1.0010074239 | -0.6212888375 | 0.000002 |
|
||
| 18 | -1.0010074239 | -0.6212905407 | 0.000001 |
|
||
| 19 | -1.0010074239 | -0.6212912961 | 0.000000 |
|
||
| 20 | -1.0010074239 | -0.6212916311 | 0.000000 |
|
||
| 21 | -1.0010074239 | -0.6212917796 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.4437465619 au
|
||
One-electron a energy: -0.7218732809 au
|
||
One-electron b energy: -0.7218732809 au
|
||
Kinetic energy: 0.9919636298 au
|
||
Kinetic a energy: 0.4959818149 au
|
||
Kinetic b energy: 0.4959818149 au
|
||
Potential energy: -2.4357101917 au
|
||
Potential a energy: -1.2178550959 au
|
||
Potential b energy: -1.2178550959 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2222486336 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.2222486336 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8435404132 au
|
||
Hartree aa energy: 0.3106458898 au
|
||
Hartree ab energy: 0.2222486336 au
|
||
Hartree bb energy: 0.3106458898 au
|
||
Exchange energy: -0.6212917796 au
|
||
Exchange a energy: -0.3106458898 au
|
||
Exchange b energy: -0.3106458898 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2214979283 au
|
||
Nuclear repulsion: 0.2204905044 au
|
||
UHF energy: -1.0010074239 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.595479 eV
|
||
UHF LUMO a energy: 1.433281 eV
|
||
UHF HOMOa-LUMOa gap: 15.028760 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.595479 eV
|
||
UHF LUMO b energy: 1.433281 eV
|
||
UHF HOMOb-LUMOb gap : 15.028760 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.208864
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.969770
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.03951253 0.73661027 -0.02307857 0.00104422 0.00000000
|
||
2 0.00365093 0.02139142 0.01221696 0.37468084 0.00000000
|
||
3 0.01235763 -0.77699463 -0.09090630 -3.07828481 0.00000000
|
||
4 0.00577361 0.91345193 -0.31350582 2.03374317 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.22464104
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.29362158
|
||
7 -0.00031169 0.00284006 -0.05052873 -0.07076663 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.81850674
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.06984563
|
||
10 -0.00059534 -0.01113498 0.19051218 0.25488641 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.41933919
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.54810569
|
||
13 -0.00319909 0.00303339 -0.13479196 -0.15367532 0.00000000
|
||
14 -0.00019919 0.00875009 0.00053312 0.02578272 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183348
|
||
17 -0.00019919 0.00875009 0.00053312 0.02578272 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00239648
|
||
19 -0.00013247 0.00844582 0.00325156 0.02479710 0.00000000
|
||
20 -0.00008973 0.07736566 0.01744248 0.32969160 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00933743
|
||
23 -0.00008973 0.07736566 0.01744248 0.32969160 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01220467
|
||
25 -0.00134514 0.07838259 -0.00076250 0.33085790 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.32822952
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.19186311
|
||
28 -0.00002292 0.00192229 -0.03361225 -0.04618762 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.14678870
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.14760257
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.42901896
|
||
33 -0.00002292 0.00192229 -0.03361225 -0.04618762 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.19292689
|
||
35 -0.00015225 0.00439852 -0.07474594 -0.10258014 0.00000000
|
||
36 -1.00670469 -0.14543819 0.09886275 0.06638727 0.00000000
|
||
37 0.00559196 0.00079099 0.25705145 -0.00859937 0.00000000
|
||
38 0.00610475 -0.04801120 -2.68870007 0.11295626 0.00000000
|
||
39 0.00213712 -0.11182319 2.17006594 -0.45141397 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.38830014
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.50753547
|
||
42 0.00062567 -0.00492889 0.04454982 0.09350139 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.40208912
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.83262867
|
||
45 -0.00226008 0.01045189 -0.15691945 -0.34361290 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.78779686
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.02970566
|
||
48 0.00183833 -0.01603245 0.11081230 0.24305351 0.00000000
|
||
49 -0.00074478 0.00033819 0.02419582 -0.00117008 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00094923
|
||
52 -0.00074478 0.00033819 0.02419582 -0.00117008 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00124071
|
||
54 -0.00065883 0.00094294 0.02351715 0.00208730 0.00000000
|
||
55 -0.00054415 0.00508435 0.28115769 -0.00111337 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00506097
|
||
58 -0.00054415 0.00508435 0.28115769 -0.00111337 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00661504
|
||
60 -0.00098497 0.00283269 0.28124230 -0.02510252 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.56523819
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.33040404
|
||
63 0.00037357 -0.00255512 0.02883322 0.06115794 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.25278220
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.25323681
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.73880589
|
||
68 0.00037357 -0.00255512 0.02883322 0.06115794 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.33099825
|
||
70 0.00089681 -0.00601748 0.06401634 0.13676606 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.13617244 0.00000000 0.00000000 -0.17984013
|
||
2 0.00000000 -0.07445208 0.00000000 0.00000000 -0.07234410
|
||
3 0.00000000 0.52342132 0.00000000 0.00000000 0.66799904
|
||
4 0.00000000 -0.24461079 0.00000000 0.00000000 -0.72456923
|
||
5 0.29362158 0.00000000 0.38380248 0.58064698 0.00000000
|
||
6 0.22464104 0.00000000 -0.58064698 0.38380248 0.00000000
|
||
7 0.00000000 -0.36252200 0.00000000 0.00000000 -0.67796803
|
||
8 -1.06984563 0.00000000 -1.39760621 -2.11441009 0.00000000
|
||
9 -0.81850674 0.00000000 2.11441009 -1.39760621 0.00000000
|
||
10 0.00000000 1.31391415 0.00000000 0.00000000 2.47683871
|
||
11 0.54810569 0.00000000 0.76374442 1.15545344 0.00000000
|
||
12 0.41933919 0.00000000 -1.15545344 0.76374442 0.00000000
|
||
13 0.00000000 -0.75546689 0.00000000 0.00000000 -1.51312907
|
||
14 0.00000000 -0.00259540 0.00000000 0.00000000 -0.00332960
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00239648 0.00000000 0.00113197 0.00171253 0.00000000
|
||
17 0.00000000 -0.00259540 0.00000000 0.00000000 -0.00332960
|
||
18 -0.00183348 0.00000000 -0.00171253 0.00113197 0.00000000
|
||
19 0.00000000 -0.00552989 0.00000000 0.00000000 -0.00962998
|
||
20 0.00000000 -0.06149605 0.00000000 0.00000000 -0.07630938
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01220467 0.00000000 -0.00578479 -0.00875170 0.00000000
|
||
23 0.00000000 -0.06149605 0.00000000 0.00000000 -0.07630938
|
||
24 0.00933743 0.00000000 0.00875170 -0.00578479 0.00000000
|
||
25 0.00000000 -0.05950839 0.00000000 0.00000000 -0.02929717
|
||
26 0.42901896 0.00000000 0.55932124 0.84618576 0.00000000
|
||
27 0.14678870 0.00000000 -0.37842578 0.25013606 0.00000000
|
||
28 0.00000000 -0.23766675 0.00000000 0.00000000 -0.43669752
|
||
29 0.19186311 0.00000000 0.25013606 0.37842578 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.19292689 0.00000000 0.24967925 0.37773467 0.00000000
|
||
32 0.32822952 0.00000000 -0.84618576 0.55932124 0.00000000
|
||
33 0.00000000 -0.23766675 0.00000000 0.00000000 -0.43669752
|
||
34 0.14760257 0.00000000 -0.37773467 0.24967925 0.00000000
|
||
35 0.00000000 -0.52848540 0.00000000 0.00000000 -0.97776386
|
||
36 0.00000000 0.07839910 0.00000000 0.00000000 0.26467259
|
||
37 0.00000000 -0.01812209 0.00000000 0.00000000 0.10687444
|
||
38 0.00000000 0.21207503 0.00000000 0.00000000 -0.84256062
|
||
39 0.00000000 -0.14952832 0.00000000 0.00000000 0.74458551
|
||
40 0.50753547 0.00000000 -0.18678778 -0.28258745 0.00000000
|
||
41 0.38830014 0.00000000 0.28258745 -0.18678778 0.00000000
|
||
42 0.00000000 0.43505766 0.00000000 0.00000000 -0.55589267
|
||
43 -1.83262867 0.00000000 0.67293116 1.01806390 0.00000000
|
||
44 -1.40208912 0.00000000 -1.01806390 0.67293116 0.00000000
|
||
45 0.00000000 -1.56033693 0.00000000 0.00000000 2.01434271
|
||
46 1.02970566 0.00000000 -0.40989195 -0.62011721 0.00000000
|
||
47 0.78779686 0.00000000 0.62011721 -0.40989195 0.00000000
|
||
48 0.00000000 0.97194306 0.00000000 0.00000000 -1.30896499
|
||
49 0.00000000 -0.00017289 0.00000000 0.00000000 0.00451716
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00124071 0.00000000 0.00218663 0.00330811 0.00000000
|
||
52 0.00000000 -0.00017289 0.00000000 0.00000000 0.00451716
|
||
53 0.00094923 0.00000000 -0.00330811 0.00218663 0.00000000
|
||
54 0.00000000 -0.00430077 0.00000000 0.00000000 0.01181733
|
||
55 0.00000000 -0.02801516 0.00000000 0.00000000 0.10257094
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00661504 0.00000000 -0.01157435 -0.01751059 0.00000000
|
||
58 0.00000000 -0.02801516 0.00000000 0.00000000 0.10257094
|
||
59 -0.00506097 0.00000000 0.01751059 -0.01157435 0.00000000
|
||
60 0.00000000 -0.01813912 0.00000000 0.00000000 0.04286941
|
||
61 0.73880589 0.00000000 -0.27101432 -0.41001207 0.00000000
|
||
62 0.25278220 0.00000000 0.18336297 -0.12120129 0.00000000
|
||
63 0.00000000 0.28333321 0.00000000 0.00000000 -0.35628424
|
||
64 0.33040404 0.00000000 -0.12120129 -0.18336297 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.33099825 0.00000000 -0.12025596 -0.18193280 0.00000000
|
||
67 0.56523819 0.00000000 0.41001207 -0.27101432 0.00000000
|
||
68 0.00000000 0.28333321 0.00000000 0.00000000 -0.35628424
|
||
69 0.25323681 0.00000000 0.18193280 -0.12025596 0.00000000
|
||
70 0.00000000 0.63082516 0.00000000 0.00000000 -0.79790136
|
||
11 12 13 14 15
|
||
1 1.05447162 -2.74090792 0.00000000 0.00000000 -0.14384975
|
||
2 0.40862400 -1.24221409 0.00000000 0.00000000 -0.10326048
|
||
3 -2.17558355 6.28749128 0.00000000 0.00000000 0.31947332
|
||
4 0.04786908 -0.64006698 0.00000000 0.00000000 -0.34414090
|
||
5 0.00000000 0.00000000 0.12544907 0.72239821 0.00000000
|
||
6 0.00000000 0.00000000 0.72239821 -0.12544907 0.00000000
|
||
7 0.20168329 0.08774412 0.00000000 0.00000000 -1.01731795
|
||
8 0.00000000 0.00000000 -0.47352037 -2.72676611 0.00000000
|
||
9 0.00000000 0.00000000 -2.72676611 0.47352037 0.00000000
|
||
10 -0.73499997 -0.32441207 0.00000000 0.00000000 3.85931647
|
||
11 0.00000000 0.00000000 0.07496978 0.43171334 0.00000000
|
||
12 0.00000000 0.00000000 0.43171334 -0.07496978 0.00000000
|
||
13 0.26050088 0.11618487 0.00000000 0.00000000 -0.98067718
|
||
14 0.01599762 -0.05880956 0.00000000 0.00000000 0.00883723
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00506379 -0.02915984 0.00000000
|
||
17 0.01599762 -0.05880956 0.00000000 0.00000000 0.00883723
|
||
18 0.00000000 0.00000000 -0.02915984 0.00506379 0.00000000
|
||
19 0.03229608 -0.05231173 0.00000000 0.00000000 -0.01982150
|
||
20 0.35545644 -0.92684520 0.00000000 0.00000000 -0.07959376
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.03288059 0.18934281 0.00000000
|
||
23 0.35545644 -0.92684520 0.00000000 0.00000000 -0.07959376
|
||
24 0.00000000 0.00000000 0.18934281 -0.03288059 0.00000000
|
||
25 0.25119475 -0.97688227 0.00000000 0.00000000 0.17859734
|
||
26 0.00000000 0.00000000 0.18552869 1.06836656 0.00000000
|
||
27 0.00000000 0.00000000 0.47778805 -0.08297095 0.00000000
|
||
28 0.13331723 0.05628207 0.00000000 0.00000000 -0.65884718
|
||
29 0.00000000 0.00000000 0.08297095 0.47778805 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.08377092 0.48239466 0.00000000
|
||
32 0.00000000 0.00000000 1.06836656 -0.18552869 0.00000000
|
||
33 0.13331723 0.05628207 0.00000000 0.00000000 -0.65884718
|
||
34 0.00000000 0.00000000 0.48239466 -0.08377092 0.00000000
|
||
35 0.29423215 0.12563394 0.00000000 0.00000000 -1.48122592
|
||
36 2.62693667 1.09295848 0.00000000 0.00000000 0.09121494
|
||
37 1.20994556 0.56260969 0.00000000 0.00000000 0.09171729
|
||
38 -6.15426987 -2.75577034 0.00000000 0.00000000 -0.32727823
|
||
39 0.61884335 0.43627059 0.00000000 0.00000000 0.34857729
|
||
40 0.00000000 0.00000000 0.34733137 2.00010697 0.00000000
|
||
41 0.00000000 0.00000000 2.00010697 -0.34733137 0.00000000
|
||
42 -0.06503465 0.21053569 0.00000000 0.00000000 -1.97831343
|
||
43 0.00000000 0.00000000 -1.31875134 -7.59402694 0.00000000
|
||
44 0.00000000 0.00000000 -7.59402694 1.31875134 0.00000000
|
||
45 0.23509857 -0.77176712 0.00000000 0.00000000 7.53602791
|
||
46 0.00000000 0.00000000 0.24702819 1.42251134 0.00000000
|
||
47 0.00000000 0.00000000 1.42251134 -0.24702819 0.00000000
|
||
48 -0.05755463 0.25027534 0.00000000 0.00000000 -1.67484647
|
||
49 0.05160576 0.02896901 0.00000000 0.00000000 -0.01677928
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00245956 0.01416338 0.00000000
|
||
52 0.05160576 0.02896901 0.00000000 0.00000000 -0.01677928
|
||
53 0.00000000 0.00000000 0.01416338 -0.00245956 0.00000000
|
||
54 0.05767890 0.00920858 0.00000000 0.00000000 0.03422910
|
||
55 0.89061428 0.35677858 0.00000000 0.00000000 0.13448589
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01635361 -0.09417223 0.00000000
|
||
58 0.89061428 0.35677858 0.00000000 0.00000000 0.13448589
|
||
59 0.00000000 0.00000000 -0.09417223 0.01635361 0.00000000
|
||
60 0.85525657 0.49341594 0.00000000 0.00000000 -0.25286904
|
||
61 0.00000000 0.00000000 0.51338113 2.95630422 0.00000000
|
||
62 0.00000000 0.00000000 1.32209944 -0.22959102 0.00000000
|
||
63 -0.04442238 0.13855205 0.00000000 0.00000000 -1.29765820
|
||
64 0.00000000 0.00000000 0.22959102 1.32209944 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.22994030 1.32411078 0.00000000
|
||
67 0.00000000 0.00000000 2.95630422 -0.51338113 0.00000000
|
||
68 -0.04442238 0.13855205 0.00000000 0.00000000 -1.29765820
|
||
69 0.00000000 0.00000000 1.32411078 -0.22994030 0.00000000
|
||
70 -0.09702111 0.30594454 0.00000000 0.00000000 -2.90444945
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.25014269 -0.18942397 0.00000000
|
||
2 0.00000000 0.00000000 -0.15471145 -0.08444085 0.00000000
|
||
3 0.00000000 0.00000000 0.77883829 0.32839423 0.00000000
|
||
4 0.00000000 0.00000000 -0.14966883 0.01881684 0.00000000
|
||
5 0.38013794 1.99625660 0.00000000 0.00000000 -0.56344860
|
||
6 -1.99625660 0.38013794 0.00000000 0.00000000 0.26891990
|
||
7 0.00000000 0.00000000 -1.31046837 1.53044013 0.00000000
|
||
8 -1.43580622 -7.53999360 0.00000000 0.00000000 2.14257866
|
||
9 7.53999360 -1.43580622 0.00000000 0.00000000 -1.02259912
|
||
10 0.00000000 0.00000000 4.99648321 -5.76933439 0.00000000
|
||
11 0.26820988 1.40847754 0.00000000 0.00000000 -0.44173583
|
||
12 -1.40847754 0.26820988 0.00000000 0.00000000 0.21082945
|
||
13 0.00000000 0.00000000 -0.89300585 1.13251209 0.00000000
|
||
14 0.00000000 0.00000000 -0.03588787 -0.05076293 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00135021 0.00709049 0.00000000 0.00000000 -0.08264219
|
||
17 0.00000000 0.00000000 -0.03588787 -0.05076293 0.00000000
|
||
18 -0.00709049 0.00135021 0.00000000 0.00000000 0.03944305
|
||
19 0.00000000 0.00000000 0.05318850 0.09092032 0.00000000
|
||
20 0.00000000 0.00000000 0.10124918 0.28478263 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00953574 -0.05007598 0.00000000 0.00000000 0.57174042
|
||
23 0.00000000 0.00000000 0.10124918 0.28478263 0.00000000
|
||
24 0.05007598 -0.00953574 0.00000000 0.00000000 -0.27287738
|
||
25 0.00000000 0.00000000 -0.51786662 -0.64997481 0.00000000
|
||
26 0.56116603 2.94690760 0.00000000 0.00000000 -0.82915063
|
||
27 -1.31789714 0.25096108 0.00000000 0.00000000 0.17697710
|
||
28 0.00000000 0.00000000 -0.85921409 1.01709286 0.00000000
|
||
29 0.25096108 1.31789714 0.00000000 0.00000000 -0.37080744
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.25079330 1.31701610 0.00000000 0.00000000 -0.36776868
|
||
32 -2.94690760 0.56116603 0.00000000 0.00000000 0.39573283
|
||
33 0.00000000 0.00000000 -0.85921409 1.01709286 0.00000000
|
||
34 -1.31701610 0.25079330 0.00000000 0.00000000 0.17552678
|
||
35 0.00000000 0.00000000 -1.92903079 2.26001351 0.00000000
|
||
36 0.00000000 0.00000000 -0.18067004 -0.18092336 0.00000000
|
||
37 0.00000000 0.00000000 -0.08891316 -0.10309987 0.00000000
|
||
38 0.00000000 0.00000000 0.59086400 0.31125799 0.00000000
|
||
39 0.00000000 0.00000000 -0.03790856 -0.13507711 0.00000000
|
||
40 -0.16036530 -0.84214244 0.00000000 0.00000000 -0.21151793
|
||
41 0.84214244 -0.16036530 0.00000000 0.00000000 0.10095221
|
||
42 0.00000000 0.00000000 0.74987057 -0.74940083 0.00000000
|
||
43 0.60929113 3.19963179 0.00000000 0.00000000 0.81243252
|
||
44 -3.19963179 0.60929113 0.00000000 0.00000000 -0.38775369
|
||
45 0.00000000 0.00000000 -2.88874127 2.82087482 0.00000000
|
||
46 -0.12786797 -0.67148593 0.00000000 0.00000000 -0.17212735
|
||
47 0.67148593 -0.12786797 0.00000000 0.00000000 0.08215207
|
||
48 0.00000000 0.00000000 0.46944659 -0.46578447 0.00000000
|
||
49 0.00000000 0.00000000 -0.04331915 -0.04230070 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00829950 0.04358401 0.00000000 0.00000000 0.10227361
|
||
52 0.00000000 0.00000000 -0.04331915 -0.04230070 0.00000000
|
||
53 -0.04358401 0.00829950 0.00000000 0.00000000 -0.04881263
|
||
54 0.00000000 0.00000000 0.06842675 0.07965687 0.00000000
|
||
55 0.00000000 0.00000000 0.17740609 0.27409774 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.05743915 -0.30163601 0.00000000 0.00000000 -0.73867553
|
||
58 0.00000000 0.00000000 0.17740609 0.27409774 0.00000000
|
||
59 0.30163601 -0.05743915 0.00000000 0.00000000 0.35255133
|
||
60 0.00000000 0.00000000 -0.64953473 -0.52222031 0.00000000
|
||
61 -0.23667021 -1.24285008 0.00000000 0.00000000 -0.31126370
|
||
62 0.55581945 -0.10584214 0.00000000 0.00000000 0.06643732
|
||
63 0.00000000 0.00000000 0.49417621 -0.50748730 0.00000000
|
||
64 -0.10584214 -0.55581945 0.00000000 0.00000000 -0.13920136
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.10500622 -0.55142974 0.00000000 0.00000000 -0.13811276
|
||
67 1.24285008 -0.23667021 0.00000000 0.00000000 0.14855837
|
||
68 0.00000000 0.00000000 0.49417621 -0.50748730 0.00000000
|
||
69 0.55142974 -0.10500622 0.00000000 0.00000000 0.06591776
|
||
70 0.00000000 0.00000000 1.10820769 -1.11892430 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 0.26891990 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.56344860 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -1.02259912 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -2.14257866 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.21082945 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.44173583 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 -0.01645625 0.00002297 -0.12903534 0.00003175
|
||
15 0.00000000 -0.00002652 -0.01900204 -0.00003666 -0.14899718
|
||
16 0.03944305 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.01645625 -0.00002297 0.12903534 -0.00003175
|
||
18 0.08264219 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.11509199 -0.00016062 0.92851501 -0.00022847
|
||
21 0.00000000 0.00018547 0.13289678 0.00026381 1.07215678
|
||
22 -0.27287738 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.11509199 0.00016062 -0.92851501 0.00022847
|
||
24 -0.57174042 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.39573283 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.37080744 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00038808 -0.00000054 -0.00011198 0.00000003
|
||
29 0.17697710 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000063 0.00044812 -0.00000003 -0.00012930
|
||
31 0.17552678 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.82915063 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -0.00038808 0.00000054 0.00011198 -0.00000003
|
||
34 0.36776868 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 0.10095221 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.21151793 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -0.38775369 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -0.81243252 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.08215207 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.17212735 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 -0.12631698 0.00017628 0.01528251 -0.00000376
|
||
50 0.00000000 -0.00020355 -0.14585828 0.00000434 0.01764672
|
||
51 -0.04881263 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.12631698 -0.00017628 -0.01528251 0.00000376
|
||
53 -0.10227361 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.92705485 -0.00129376 -0.11563025 0.00002845
|
||
56 0.00000000 0.00149391 1.07047073 -0.00003285 -0.13351832
|
||
57 0.35255133 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.92705485 0.00129376 0.11563025 -0.00002845
|
||
59 0.73867553 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.14855837 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.13920136 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00002203 -0.00000003 -0.00041871 0.00000010
|
||
64 0.06643732 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000004 0.00002544 -0.00000012 -0.00048348
|
||
66 0.06591776 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.31126370 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.00002203 0.00000003 0.00041871 -0.00000010
|
||
69 0.13811276 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 -0.00122909 -0.06342320 -1.74405223
|
||
2 0.00000000 0.00000000 0.25226481 -0.12718896 0.19119043
|
||
3 0.00000000 0.00000000 -0.04414251 0.49344616 6.09985958
|
||
4 0.00000000 0.00000000 -0.29875638 -0.14069726 -0.51583494
|
||
5 0.04408506 -0.41638735 0.00000000 0.00000000 0.00000000
|
||
6 -0.41638735 -0.04408506 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.97980754 0.08569022 0.09519923
|
||
8 -0.16864430 1.59286059 0.00000000 0.00000000 0.00000000
|
||
9 1.59286059 0.16864430 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 3.75413496 -0.27717890 -0.38077256
|
||
11 0.03857154 -0.36431165 0.00000000 0.00000000 0.00000000
|
||
12 -0.36431165 -0.03857154 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -1.17886894 0.14461469 0.13455817
|
||
14 0.00000000 0.00000000 -0.05353350 0.00921304 -0.11928011
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01202603 0.11358691 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.05353350 0.00921304 -0.11928011
|
||
18 0.11358691 0.01202603 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.07555196 -0.02155881 -0.12426929
|
||
20 0.00000000 0.00000000 0.32815747 -0.20713476 -1.92932746
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.08981705 -0.84833013 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.32815747 -0.20713476 -1.92932746
|
||
24 -0.84833013 -0.08981705 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.83684964 0.09770268 -1.82399307
|
||
26 0.06464813 -0.61060744 0.00000000 0.00000000 0.00000000
|
||
27 -0.27307195 -0.02891152 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.64736200 0.06188446 0.06510591
|
||
29 0.02891152 -0.27307195 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.02836797 -0.26793801 0.00000000 0.00000000 0.00000000
|
||
32 -0.61060744 -0.06464813 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.64736200 0.06188446 0.06510591
|
||
34 -0.26793801 -0.02836797 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.40312933 0.11217112 0.13141570
|
||
36 0.00000000 0.00000000 0.03979903 1.74085757 -0.05525322
|
||
37 0.00000000 0.00000000 -0.25158854 -0.10779999 0.12974410
|
||
38 0.00000000 0.00000000 -0.08134382 -6.22600502 -0.06785069
|
||
39 0.00000000 0.00000000 0.30456904 0.54904160 0.10490710
|
||
40 -0.04368167 0.41257727 0.00000000 0.00000000 0.00000000
|
||
41 0.41257727 0.04368167 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.90901651 0.11525844 0.08808121
|
||
43 0.16858440 -1.59229485 0.00000000 0.00000000 0.00000000
|
||
44 -1.59229485 -0.16858440 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 3.49700313 -0.45563517 -0.27494181
|
||
46 -0.04076056 0.38498718 0.00000000 0.00000000 0.00000000
|
||
47 0.38498718 0.04076056 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -1.14370037 0.16302946 0.12649736
|
||
49 0.00000000 0.00000000 0.05221580 0.12138547 -0.01537752
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00839451 0.07928693 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.05221580 0.12138547 -0.01537752
|
||
53 0.07928693 0.00839451 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.06388479 0.12893576 0.00952443
|
||
55 0.00000000 0.00000000 -0.26546002 1.96153881 0.06396106
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.06589403 -0.62237501 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.26546002 1.96153881 0.06396106
|
||
59 -0.62237501 -0.06589403 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.83564307 1.82222241 -0.19761835
|
||
61 -0.06405257 0.60498226 0.00000000 0.00000000 0.00000000
|
||
62 0.27055629 0.02864518 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.60209827 0.07913700 0.06371542
|
||
64 -0.02864518 0.27055629 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.02797223 0.26420020 0.00000000 0.00000000 0.00000000
|
||
67 0.60498226 0.06405257 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.60209827 0.07913700 0.06371542
|
||
69 0.26420020 0.02797223 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.29952156 0.15967807 0.11633995
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.11184778
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04341960
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.23988030
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.06085664
|
||
5 -0.53056086 1.24070225 1.83341852 3.42245916 0.00000000
|
||
6 -1.24070225 -0.53056086 -3.42245916 1.83341852 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -2.46981164
|
||
8 1.64095236 -3.83732280 -5.71767286 -10.67323236 0.00000000
|
||
9 3.83732280 1.64095236 10.67323236 -5.71767286 -0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 7.76166444
|
||
11 -0.14485732 0.33874494 0.59062914 1.10253283 0.00000000
|
||
12 -0.33874494 -0.14485732 -1.10253283 0.59062914 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.72447709
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.01817419
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00111577 -0.00260921 0.00097927 0.00182802 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.01817419
|
||
18 0.00260921 0.00111577 -0.00182802 0.00097927 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00596590
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.06396124
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01327075 -0.03103329 0.00827020 0.01543805 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.06396124
|
||
24 0.03103329 0.01327075 -0.01543805 0.00827020 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.12163160
|
||
26 -0.79510479 1.85933110 2.74970894 5.13290690 0.00000000
|
||
27 -0.83151815 -0.35558167 -2.29550575 1.22970722 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -1.66544972
|
||
29 -0.35558167 0.83151815 1.22970722 2.29550575 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.36340679 0.84981698 1.22457933 2.28593347 0.00000000
|
||
32 -1.85933110 -0.79510479 -5.13290690 2.74970894 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -1.66544972
|
||
34 -0.84981698 -0.36340679 -2.28593347 1.22457933 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -3.72171958
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.06738589
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.03049744
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.12445092
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.04241967
|
||
40 -1.51570826 3.54444285 -0.70581941 -1.31755957 0.00000000
|
||
41 -3.54444285 -1.51570826 1.31755957 -0.70581941 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 3.62528139
|
||
43 4.71692067 -11.03039167 2.21249070 4.13007668 0.00000000
|
||
44 11.03039167 4.71692067 -4.13007668 2.21249070 0.00000000
|
||
45 0.00000000 0.00000000 -0.00000000 0.00000000 -11.39402566
|
||
46 -0.47412749 1.10873435 -0.25183260 -0.47009823 0.00000000
|
||
47 -1.10873435 -0.47412749 0.47009823 -0.25183260 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.21219073
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.01480101
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00016779 0.00039236 0.00192691 0.00359698 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.01480101
|
||
53 -0.00039236 -0.00016779 -0.00359698 0.00192691 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00860849
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.05890129
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00310629 0.00726398 0.01684055 0.03143641 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.05890129
|
||
59 -0.00726398 -0.00310629 -0.03143641 0.01684055 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.06142396
|
||
61 -2.26667848 5.30056644 -1.05669011 -1.97253312 0.00000000
|
||
62 -2.37048538 -1.01368943 0.88214363 -0.47256618 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 2.42965478
|
||
64 -1.01368943 2.37048538 -0.47256618 -0.88214363 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.01567482 2.37512816 -0.46148828 -0.86146441 0.00000000
|
||
67 -5.30056644 -2.26667848 1.97253312 -1.05669011 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 2.42965478
|
||
69 -2.37512816 -1.01567482 0.86146441 -0.46148828 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 5.41376308
|
||
36 37 38 39 40
|
||
1 -0.08496345 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.02227589 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.24404980 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.26871607 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 -3.64514757 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 11.46033034 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 -1.45654214 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00578295 0.00072465 0.00000002 0.00000000 0.00000000
|
||
15 0.00000000 -0.00000002 0.00083675 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00578295 -0.00072465 -0.00000002 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00829007 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00438814 0.00031264 0.00000001 0.00000000 0.00000000
|
||
21 0.00000000 -0.00000001 0.00036100 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00438814 -0.00031264 -0.00000001 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.13385424 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00021786 0.00024723
|
||
27 0.00000000 0.00000000 0.00000000 0.00033169 -0.00029229
|
||
28 -2.43407897 -0.00860341 -0.00000021 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.00029229 -0.00033169
|
||
30 0.00000000 0.00000024 -0.00993436 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 -0.00024723 0.00021786
|
||
33 -2.43407897 0.00860341 0.00000021 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -5.39154553 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.11139339 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.03421163 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.29704964 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.27189724 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 -2.54215738 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 7.98974567 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 -1.11072814 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.01138743 0.00011940 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 -0.00000000 0.00013787 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.01138743 -0.00011940 -0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00599456 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.01445119 -0.00012551 -0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 -0.00014493 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.01445119 0.00012551 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.16215653 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.00000000 -0.00000000 0.52267141 0.59313951
|
||
62 0.00000000 -0.00000000 0.00000000 0.79578017 -0.70123729
|
||
63 -1.68790433 0.86598209 0.00002109 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.70123729 -0.79578017
|
||
65 0.00000000 -0.00002435 0.99994999 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 -0.59313951 0.52267141
|
||
68 -1.68790433 -0.86598209 -0.00002109 -0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
70 -3.72522901 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 -0.07542704 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.09253316 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.20998874 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.07947545 0.00000000 0.00000000
|
||
5 0.04771584 -0.12919652 0.00000000 0.00000000 0.00000000
|
||
6 -0.12919652 -0.04771584 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.14102644 0.00000000 0.00000000
|
||
8 -0.15050310 0.40750568 0.00000000 0.00000000 0.00000000
|
||
9 0.40750568 0.15050310 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.49484749 0.00000000 0.00000000
|
||
11 0.02476296 -0.06704877 0.00000000 0.00000000 0.00000000
|
||
12 -0.06704877 -0.02476296 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.10937157 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.01437374 -0.00011176 0.00000004
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000005 -0.00012905
|
||
16 0.00274634 -0.00743606 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.01437374 0.00011176 -0.00000004
|
||
18 -0.00743606 -0.00274634 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.01904407 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.06411987 0.00012422 -0.00000004
|
||
21 0.00000000 0.00000000 0.00000000 0.00000005 0.00014344
|
||
22 0.00120543 -0.00326386 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.06411987 -0.00012422 0.00000004
|
||
24 -0.00326386 -0.00120543 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.04835856 0.00000000 0.00000000
|
||
26 0.08858735 -0.23986115 0.00000000 0.00000000 0.00000000
|
||
27 -0.10726917 -0.03961747 0.00000000 0.00000000 -0.00000000
|
||
28 0.00000000 0.00000000 -0.41425001 0.86598216 -0.00031201
|
||
29 0.03961747 -0.10726917 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00036027 0.99995007
|
||
31 -0.01006672 0.02725688 0.00000000 0.00000000 0.00000000
|
||
32 -0.23986115 -0.08858735 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.41425001 -0.86598216 0.00031201
|
||
34 0.02725688 0.01006672 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.26257426 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00004849 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.01681664 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.09895515 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.04738178 0.00000000 0.00000000
|
||
40 -0.00130140 0.00352371 0.00000000 0.00000000 0.00000000
|
||
41 0.00352371 0.00130140 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.02573517 0.00000000 0.00000000
|
||
43 0.00445702 -0.01206794 0.00000000 0.00000000 0.00000000
|
||
44 -0.01206794 -0.00445702 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.06863297 0.00000000 0.00000000
|
||
46 -0.00135884 0.00367922 0.00000000 0.00000000 0.00000000
|
||
47 0.00367922 0.00135884 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.02491871 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00389148 -0.00075598 0.00000027
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000031 -0.00087293
|
||
51 0.00029028 -0.00078596 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00389148 0.00075598 -0.00000027
|
||
53 -0.00078596 -0.00029028 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00224257 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.01822203 -0.00028260 0.00000010
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000012 -0.00032632
|
||
57 0.00048439 -0.00131155 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01822203 0.00028260 -0.00000010
|
||
59 -0.00131155 -0.00048439 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.03050588 0.00000000 0.00000000
|
||
61 0.20914733 -0.56629216 0.00000000 0.00000000 0.00000000
|
||
62 -0.25325355 -0.09353353 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.57838893 0.00861733 -0.00000310
|
||
64 0.09353353 -0.25325355 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000359 0.00995044
|
||
66 -0.37821425 1.02406166 0.00000000 0.00000000 0.00000000
|
||
67 -0.56629216 -0.20914733 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.57838893 -0.00861733 0.00000310
|
||
69 1.02406166 0.37821425 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.90736676 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.12122109
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.11052769
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.12946822
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03616771
|
||
5 0.00000000 0.00000000 0.03166798 0.00696768 0.00000000
|
||
6 0.00000000 0.00000000 0.00696768 -0.03166798 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.25565543
|
||
8 0.00000000 0.00000000 -0.10080748 -0.02217995 0.00000000
|
||
9 0.00000000 0.00000000 -0.02217995 0.10080748 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.85849799
|
||
11 0.00000000 0.00000000 0.01836253 0.00404018 0.00000000
|
||
12 0.00000000 0.00000000 0.00404018 -0.01836253 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.20685730
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01517186
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00243557 0.00053588 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.01517186
|
||
18 0.00000000 0.00000000 0.00053588 -0.00243557 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.03368629
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06146653
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00203098 0.00044686 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06146653
|
||
24 0.00000000 0.00000000 0.00044686 -0.00203098 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01775959
|
||
26 0.78000160 -0.12883090 -0.55071008 -0.12116880 0.00000000
|
||
27 -0.17284479 -1.04648196 -0.05418833 0.24628503 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.42712858
|
||
29 -1.04648196 0.17284479 -0.24628503 -0.05418833 0.00000000
|
||
30 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.08358087 0.23841255 0.00000000
|
||
32 0.12883090 0.78000160 -0.12116880 0.55071008 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.42712858
|
||
34 0.00000000 0.00000000 0.23841255 -1.08358087 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 1.24538090
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.15096906
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.14523859
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.21462151
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.07549598
|
||
40 0.00000000 0.00000000 -0.13344671 -0.02936133 0.00000000
|
||
41 0.00000000 0.00000000 -0.02936133 0.13344671 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.28641023
|
||
43 0.00000000 0.00000000 0.42009723 0.09243099 0.00000000
|
||
44 0.00000000 0.00000000 0.09243099 -0.42009723 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.97332402
|
||
46 0.00000000 0.00000000 -0.07035997 -0.01548080 0.00000000
|
||
47 0.00000000 0.00000000 -0.01548080 0.07035997 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.23089429
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02162120
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00848499 0.00186689 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.02162120
|
||
53 0.00000000 0.00000000 0.00186689 -0.00848499 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.04046529
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08405343
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00338640 0.00074509 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08405343
|
||
59 0.00000000 0.00000000 0.00074509 -0.00338640 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04112344
|
||
61 -0.00032556 0.00005377 -0.12171938 -0.02678104 0.00000000
|
||
62 0.00007214 0.00043679 -0.01197685 0.05443456 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.13353838
|
||
64 0.00043679 -0.00007214 -0.05443456 -0.01197685 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.19457672 -0.04281132 0.00000000
|
||
67 -0.00005377 -0.00032556 -0.02678104 0.12171938 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.13353838
|
||
69 0.00000000 0.00000000 -0.04281132 0.19457672 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.88998366
|
||
51 52 53 54 55
|
||
1 0.17279794 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.11236575 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.11555171 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.10515116 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.08160960 0.01429124 0.00000000 0.00000000
|
||
6 0.00000000 0.01429124 0.08160960 0.00000000 0.00000000
|
||
7 0.04006169 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.22606493 -0.03958785 0.00000000 0.00000000
|
||
9 0.00000000 -0.03958785 -0.22606493 0.00000000 0.00000000
|
||
10 -0.25135248 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.05477622 0.00959225 0.00000000 0.00000000
|
||
12 0.00000000 0.00959225 0.05477622 0.00000000 0.00000000
|
||
13 0.06698708 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.40936977 0.00000000 0.00000000 0.00066337 -0.08660822
|
||
15 0.00000000 0.00000000 0.00000000 0.10000656 0.00076600
|
||
16 0.00000000 -0.61765870 0.10816263 0.00000000 0.00000000
|
||
17 -0.40936977 0.00000000 0.00000000 -0.00066337 0.08660822
|
||
18 0.00000000 0.10816263 0.61765870 0.00000000 0.00000000
|
||
19 0.79886988 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.14509488 0.00000000 0.00000000 -0.00031404 0.04100085
|
||
21 0.00000000 0.00000000 0.00000000 -0.04734370 -0.00036263
|
||
22 0.00000000 0.28936443 -0.05067267 0.00000000 0.00000000
|
||
23 0.14509488 0.00000000 0.00000000 0.00031404 -0.04100085
|
||
24 0.00000000 -0.05067267 -0.28936443 0.00000000 0.00000000
|
||
25 -0.40668781 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.08181425 0.01432708 0.00000000 0.00000000
|
||
27 0.00000000 0.00640726 0.03658844 0.00000000 0.00000000
|
||
28 0.04232346 0.00000000 0.00000000 0.00000641 -0.00083673
|
||
29 0.00000000 -0.03658844 0.00640726 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00096618 0.00000740
|
||
31 0.00000000 -0.04629853 0.00810767 0.00000000 0.00000000
|
||
32 0.00000000 0.01432708 0.08181425 0.00000000 0.00000000
|
||
33 0.04232346 0.00000000 0.00000000 -0.00000641 0.00083673
|
||
34 0.00000000 0.00810767 0.04629853 0.00000000 0.00000000
|
||
35 0.13598191 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.10668567 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.07520423 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.11386303 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.09065964 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.03875277 0.00678627 0.00000000 0.00000000
|
||
41 0.00000000 0.00678627 0.03875277 0.00000000 0.00000000
|
||
42 0.00384409 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.10685182 -0.01871159 0.00000000 0.00000000
|
||
44 0.00000000 -0.01871159 -0.10685182 0.00000000 0.00000000
|
||
45 0.10727061 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.02556524 0.00447691 0.00000000 0.00000000
|
||
47 0.00000000 0.00447691 0.02556524 0.00000000 0.00000000
|
||
48 -0.02144756 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.46025991 0.00000000 0.00000000 0.00809007 -1.05621705
|
||
50 0.00000000 0.00000000 0.00000000 1.21961440 0.00934160
|
||
51 0.00000000 1.03099526 -0.18054495 0.00000000 0.00000000
|
||
52 -0.46025991 0.00000000 0.00000000 -0.00809007 1.05621705
|
||
53 0.00000000 -0.18054495 -1.03099526 0.00000000 0.00000000
|
||
54 0.90028749 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.18347118 0.00000000 0.00000000 -0.00394119 0.51455080
|
||
56 0.00000000 0.00000000 0.00000000 -0.59415208 -0.00455089
|
||
57 0.00000000 -0.49779282 0.08717206 0.00000000 0.00000000
|
||
58 0.18347118 0.00000000 0.00000000 0.00394119 -0.51455080
|
||
59 0.00000000 0.08717206 0.49779282 0.00000000 0.00000000
|
||
60 -0.46127242 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.03873752 0.00678360 0.00000000 0.00000000
|
||
62 0.00000000 0.00303372 0.01732394 0.00000000 0.00000000
|
||
63 -0.02163613 0.00000000 0.00000000 -0.00000114 0.00014874
|
||
64 0.00000000 -0.01732394 0.00303372 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00017175 -0.00000132
|
||
66 0.00000000 -0.02154574 0.00377303 0.00000000 0.00000000
|
||
67 0.00000000 0.00678360 0.03873752 0.00000000 0.00000000
|
||
68 -0.02163613 0.00000000 0.00000000 0.00000114 -0.00014874
|
||
69 0.00000000 0.00377303 0.02154574 0.00000000 0.00000000
|
||
70 -0.07302294 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.77697820
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.35915507
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.16402141
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.17455246
|
||
5 0.00000000 0.00000000 -0.00008690 0.06798879 0.00000000
|
||
6 0.00000000 0.00000000 -0.06798879 -0.00008690 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.36046516
|
||
8 0.00000000 0.00000000 0.00023310 -0.18238083 0.00000000
|
||
9 0.00000000 0.00000000 0.18238083 0.00023310 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.17359523
|
||
11 0.00000000 0.00000000 -0.00006037 0.04723413 0.00000000
|
||
12 0.00000000 0.00000000 -0.04723413 -0.00006037 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.36813533
|
||
14 -0.00441333 1.05595074 0.00000000 0.00000000 -0.46278557
|
||
15 1.21930689 0.00509608 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00134340 -1.05109321 0.00000000
|
||
17 0.00441333 -1.05595074 0.00000000 0.00000000 -0.46278557
|
||
18 0.00000000 0.00000000 1.05109321 0.00134340 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.94123942
|
||
20 0.00214096 -0.51225409 0.00000000 0.00000000 0.30802736
|
||
21 -0.59150008 -0.00247217 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00066359 0.51919718 0.00000000
|
||
23 -0.00214096 0.51225409 0.00000000 0.00000000 0.30802736
|
||
24 0.00000000 0.00000000 -0.51919718 -0.00066359 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.49858976
|
||
26 0.00000000 0.00000000 -0.00008100 0.06337593 0.00000000
|
||
27 0.00000000 0.00000000 -0.02834258 -0.00003622 0.00000000
|
||
28 -0.00000009 0.00002102 0.00000000 0.00000000 -0.17439960
|
||
29 0.00000000 0.00000000 -0.00003622 0.02834258 0.00000000
|
||
30 0.00002427 0.00000010 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00004745 0.03712836 0.00000000
|
||
32 0.00000000 0.00000000 -0.06337593 -0.00008100 0.00000000
|
||
33 0.00000009 -0.00002102 0.00000000 0.00000000 -0.17439960
|
||
34 0.00000000 0.00000000 -0.03712836 -0.00004745 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.50496098
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.83682330
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.38008288
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.18258151
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.19686383
|
||
40 0.00000000 0.00000000 0.00012246 -0.09581218 0.00000000
|
||
41 0.00000000 0.00000000 0.09581218 0.00012246 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.36088422
|
||
43 0.00000000 0.00000000 -0.00032514 0.25439084 0.00000000
|
||
44 0.00000000 0.00000000 -0.25439084 -0.00032514 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.18732796
|
||
46 0.00000000 0.00000000 0.00008487 -0.06640167 0.00000000
|
||
47 0.00000000 0.00000000 0.06640167 0.00008487 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.37249131
|
||
49 0.00036494 -0.08731632 0.00000000 0.00000000 0.41182785
|
||
50 -0.10082420 -0.00042139 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00081186 -0.63520781 0.00000000
|
||
52 -0.00036494 0.08731632 0.00000000 0.00000000 0.41182785
|
||
53 0.00000000 0.00000000 0.63520781 0.00081186 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.84626095
|
||
55 -0.00018197 0.04353816 0.00000000 0.00000000 -0.28637816
|
||
56 0.05027354 0.00021012 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00041222 0.32252172 0.00000000
|
||
58 0.00018197 -0.04353816 0.00000000 0.00000000 -0.28637816
|
||
59 0.00000000 0.00000000 -0.32252172 -0.00041222 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.45477343
|
||
61 0.00000000 0.00000000 0.00011189 -0.08754734 0.00000000
|
||
62 0.00000000 0.00000000 0.03915236 0.00005004 0.00000000
|
||
63 0.00000334 -0.00079824 0.00000000 0.00000000 -0.17688345
|
||
64 0.00000000 0.00000000 0.00005004 -0.03915236 0.00000000
|
||
65 -0.00092173 -0.00000385 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00006549 -0.05123691 0.00000000
|
||
67 0.00000000 0.00000000 0.08754734 0.00011189 0.00000000
|
||
68 -0.00000334 0.00079824 0.00000000 0.00000000 -0.17688345
|
||
69 0.00000000 0.00000000 0.05123691 0.00006549 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.51291681
|
||
61 62 63 64 65
|
||
1 0.49138560 -7.95672837 0.00000000 0.00000000 -12.30599895
|
||
2 -0.16203292 1.71922882 0.00000000 0.00000000 2.72783896
|
||
3 -0.21712711 5.32615808 0.00000000 0.00000000 8.20198554
|
||
4 -0.18994752 2.09960348 0.00000000 0.00000000 3.23411201
|
||
5 0.00000000 0.00000000 -0.15879414 0.22101809 0.00000000
|
||
6 0.00000000 0.00000000 -0.22101809 -0.15879414 0.00000000
|
||
7 0.29749810 -0.58834240 0.00000000 0.00000000 0.56427827
|
||
8 0.00000000 0.00000000 1.12459597 -1.56527217 0.00000000
|
||
9 0.00000000 0.00000000 1.56527217 1.12459597 0.00000000
|
||
10 -2.08211717 3.85699825 0.00000000 0.00000000 -3.48232257
|
||
11 0.00000000 0.00000000 -0.06768533 0.09420803 0.00000000
|
||
12 0.00000000 0.00000000 -0.09420803 -0.06768533 0.00000000
|
||
13 0.18373167 -0.23920014 0.00000000 0.00000000 0.27273823
|
||
14 0.01898822 0.34567702 0.00000000 0.00000000 0.51622439
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01484242 0.02065846 0.00000000
|
||
17 0.01898822 0.34567702 0.00000000 0.00000000 0.51622439
|
||
18 0.00000000 0.00000000 -0.02065846 -0.01484242 0.00000000
|
||
19 -0.08477187 0.31730652 0.00000000 0.00000000 0.47511230
|
||
20 -0.02186714 -0.54069815 0.00000000 0.00000000 -0.82982984
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01440116 -0.02004429 0.00000000
|
||
23 -0.02186714 -0.54069815 0.00000000 0.00000000 -0.82982984
|
||
24 0.00000000 0.00000000 0.02004429 0.01440116 0.00000000
|
||
25 0.08105812 -0.48611419 0.00000000 0.00000000 -0.81344064
|
||
26 0.00000000 0.00000000 -0.64445967 0.89699307 0.00000000
|
||
27 0.00000000 0.00000000 -0.40114750 -0.28821113 0.00000000
|
||
28 0.50964988 -0.97461785 0.00000000 0.00000000 0.85706596
|
||
29 0.00000000 0.00000000 -0.28821113 0.40114750 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.28173931 0.39213968 0.00000000
|
||
32 0.00000000 0.00000000 -0.89699307 -0.64445967 0.00000000
|
||
33 0.50964988 -0.97461785 0.00000000 0.00000000 0.85706596
|
||
34 0.00000000 0.00000000 -0.39213968 -0.28173931 0.00000000
|
||
35 1.18636927 -2.15110407 0.00000000 0.00000000 1.91584915
|
||
36 13.89149283 4.07420336 0.00000000 0.00000000 -2.36807277
|
||
37 -3.06072144 -0.87323589 0.00000000 0.00000000 0.58036849
|
||
38 -9.28667612 -2.78184384 0.00000000 0.00000000 1.48987797
|
||
39 -3.65025352 -1.05297751 0.00000000 0.00000000 0.67679184
|
||
40 0.00000000 0.00000000 -0.78532296 1.09305405 0.00000000
|
||
41 0.00000000 0.00000000 -1.09305405 -0.78532296 0.00000000
|
||
42 -0.26913399 0.99528935 0.00000000 0.00000000 -0.65723478
|
||
43 0.00000000 0.00000000 5.17374251 -7.20108855 0.00000000
|
||
44 0.00000000 0.00000000 7.20108855 5.17374251 0.00000000
|
||
45 1.85871542 -6.33519416 0.00000000 0.00000000 3.99476239
|
||
46 0.00000000 0.00000000 -0.38330647 0.53350623 0.00000000
|
||
47 0.00000000 0.00000000 -0.53350623 -0.38330647 0.00000000
|
||
48 -0.11083052 0.52208572 0.00000000 0.00000000 -0.28511527
|
||
49 -0.58134769 -0.20329569 0.00000000 0.00000000 0.07454924
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00054771 -0.00076233 0.00000000
|
||
52 -0.58134769 -0.20329569 0.00000000 0.00000000 0.07454924
|
||
53 0.00000000 0.00000000 0.00076233 0.00054771 0.00000000
|
||
54 -0.55433479 -0.09916312 0.00000000 0.00000000 0.11835909
|
||
55 0.93899621 0.32053639 0.00000000 0.00000000 -0.12820914
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00090531 0.00126006 0.00000000
|
||
58 0.93899621 0.32053639 0.00000000 0.00000000 -0.12820914
|
||
59 0.00000000 0.00000000 -0.00126006 -0.00090531 0.00000000
|
||
60 0.90922653 0.23216034 0.00000000 0.00000000 -0.19825668
|
||
61 0.00000000 0.00000000 -2.89962776 4.03585533 0.00000000
|
||
62 0.00000000 0.00000000 -1.80488938 -1.29675296 0.00000000
|
||
63 -0.47540153 1.56028844 0.00000000 0.00000000 -0.99604079
|
||
64 0.00000000 0.00000000 -1.29675296 1.80488938 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.29598806 1.80382475 0.00000000
|
||
67 0.00000000 0.00000000 -4.03585533 -2.89962776 0.00000000
|
||
68 -0.47540153 1.56028844 0.00000000 0.00000000 -0.99604079
|
||
69 0.00000000 0.00000000 -1.80382475 -1.29598806 0.00000000
|
||
70 -1.05118215 3.52165934 0.00000000 0.00000000 -2.18729628
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 1.13970072 53.20056872 -55.77283358
|
||
2 0.00000000 0.00000000 -0.26545166 -25.79367299 26.92698287
|
||
3 0.00000000 0.00000000 -0.83350740 -31.31859351 33.11964670
|
||
4 0.00000000 0.00000000 -0.16317626 -15.02186635 15.53803913
|
||
5 -0.71917931 1.13949632 0.00000000 0.00000000 0.00000000
|
||
6 1.13949632 0.71917931 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.29618591 -0.11325721 -0.03138240
|
||
8 4.74062693 -7.51123798 0.00000000 0.00000000 0.00000000
|
||
9 -7.51123798 -4.74062693 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.96081489 0.39009865 0.09327585
|
||
11 -0.35769981 0.56675381 0.00000000 0.00000000 0.00000000
|
||
12 0.56675381 0.35769981 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.73449836 -0.01985973 0.03651385
|
||
14 0.00000000 0.00000000 -0.01859048 3.44601230 -3.59159749
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00595262 -0.00943156 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01859048 3.44601230 -3.59159749
|
||
18 -0.00943156 -0.00595262 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.07228052 3.42539288 -3.63270825
|
||
20 0.00000000 0.00000000 0.06373285 3.19727215 -3.44569109
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00546828 0.00866417 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.06373285 3.19727215 -3.44569109
|
||
24 0.00866417 0.00546828 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.13452211 3.26780727 -3.34614489
|
||
26 -2.65234248 4.20247699 0.00000000 0.00000000 0.00000000
|
||
27 1.87940485 1.18616362 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.94911536 -0.08615243 -0.03136874
|
||
29 -1.18616362 1.87940485 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.18827317 1.88274730 0.00000000 0.00000000 0.00000000
|
||
32 4.20247699 2.65234248 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.94911536 -0.08615243 -0.03136874
|
||
34 1.88274730 1.18827317 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.38052388 -0.16473384 -0.03230993
|
||
36 0.00000000 0.00000000 -1.21429383 55.46115977 53.52176872
|
||
37 0.00000000 0.00000000 0.28712773 -26.88565719 -25.83631474
|
||
38 0.00000000 0.00000000 0.88617819 -32.66198765 -31.79491730
|
||
39 0.00000000 0.00000000 0.18116273 -15.65133406 -14.90247802
|
||
40 0.19128992 -0.30308736 0.00000000 0.00000000 0.00000000
|
||
41 -0.30308736 -0.19128992 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.99960464 0.11189629 -0.03600297
|
||
43 -1.19001037 1.88549979 0.00000000 0.00000000 0.00000000
|
||
44 1.88549979 1.19001037 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.02598914 -0.38605175 0.10920578
|
||
46 0.10384505 -0.16453623 0.00000000 0.00000000 0.00000000
|
||
47 -0.16453623 -0.10384505 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.59063451 0.02137032 0.03567316
|
||
49 0.00000000 0.00000000 0.02365088 3.59178316 3.44602152
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01414673 -0.02241463 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02365088 3.59178316 3.44602152
|
||
53 -0.02241463 -0.01414673 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.06568226 3.57289411 3.48791834
|
||
55 0.00000000 0.00000000 -0.07390211 3.33737347 3.31065398
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01386877 0.02197422 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.07390211 3.33737347 3.31065398
|
||
59 0.02197422 0.01386877 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.14196479 3.40372214 3.20829461
|
||
61 0.65307720 -1.03476150 0.00000000 0.00000000 0.00000000
|
||
62 -0.46275941 -0.29206500 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.46725819 0.08480779 -0.03487469
|
||
64 0.29206500 -0.46275941 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.29819445 -0.47247115 0.00000000 0.00000000 0.00000000
|
||
67 -1.03476150 -0.65307720 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.46725819 0.08480779 -0.03487469
|
||
69 -0.47247115 -0.29819445 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.30413844 0.16333869 -0.03904688
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.00670469 0.14543819 -0.09886275 0.06638727 0.00000000
|
||
2 -0.00559196 -0.00079099 -0.25705145 -0.00859937 0.00000000
|
||
3 -0.00610475 0.04801120 2.68870007 0.11295626 0.00000000
|
||
4 -0.00213712 0.11182319 -2.17006594 -0.45141397 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.53753341
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.34558224
|
||
7 0.00062567 -0.00492889 0.04454982 -0.09350139 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.94094639
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.24784169
|
||
10 -0.00226008 0.01045189 -0.15691945 0.34361290 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -1.09056653
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.70112930
|
||
13 0.00183833 -0.01603245 0.11081230 -0.24305351 0.00000000
|
||
14 0.00074478 -0.00033819 -0.02419582 -0.00117008 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00131404
|
||
17 0.00074478 -0.00033819 -0.02419582 -0.00117008 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00084480
|
||
19 0.00065883 -0.00094294 -0.02351715 0.00208730 0.00000000
|
||
20 0.00054415 -0.00508435 -0.28115769 -0.00111337 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00700602
|
||
23 0.00054415 -0.00508435 -0.28115769 -0.00111337 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00450420
|
||
25 0.00098497 -0.00283269 -0.28124230 -0.02510252 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.78247310
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.22497298
|
||
28 0.00037357 -0.00255512 0.02883322 -0.06115794 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.34993261
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.35056194
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.50305488
|
||
33 0.00037357 -0.00255512 0.02883322 -0.06115794 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.22537758
|
||
35 0.00089681 -0.00601748 0.06401634 -0.13676606 0.00000000
|
||
36 0.03951253 -0.73661027 0.02307857 0.00104422 0.00000000
|
||
37 -0.00365093 -0.02139142 -0.01221696 0.37468084 0.00000000
|
||
38 -0.01235763 0.77699463 0.09090630 -3.07828481 0.00000000
|
||
39 -0.00577361 -0.91345193 0.31350582 2.03374317 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.31097611
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.19992770
|
||
42 -0.00031169 0.00284006 -0.05052873 0.07076663 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.13307897
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.72846070
|
||
45 -0.00059534 -0.01113498 0.19051218 -0.25488641 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.58050154
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37320661
|
||
48 -0.00319909 0.00303339 -0.13479196 0.15367532 0.00000000
|
||
49 0.00019919 -0.00875009 -0.00053312 0.02578272 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00253813
|
||
52 0.00019919 -0.00875009 -0.00053312 0.02578272 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00163177
|
||
54 0.00013247 -0.00844582 -0.00325156 0.02479710 0.00000000
|
||
55 0.00008973 -0.07736566 -0.01744248 0.32969160 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01292603
|
||
58 0.00008973 -0.07736566 -0.01744248 0.32969160 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00831019
|
||
60 0.00134514 -0.07838259 0.00076250 0.33085790 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.45437618
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.13064010
|
||
63 -0.00002292 0.00192229 -0.03361225 0.04618762 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.20320320
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.20432986
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.29212014
|
||
68 -0.00002292 0.00192229 -0.03361225 0.04618762 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.13136443
|
||
70 -0.00015225 0.00439852 -0.07474594 0.10258014 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.07839910 0.00000000 0.00000000 -0.26467259
|
||
2 0.00000000 -0.01812209 0.00000000 0.00000000 -0.10687444
|
||
3 0.00000000 0.21207503 0.00000000 0.00000000 0.84256062
|
||
4 0.00000000 -0.14952832 0.00000000 0.00000000 -0.74458551
|
||
5 -0.34558224 0.00000000 0.07477329 0.33038507 0.00000000
|
||
6 -0.53753341 0.00000000 -0.33038507 0.07477329 0.00000000
|
||
7 0.00000000 -0.43505766 0.00000000 0.00000000 -0.55589267
|
||
8 1.24784169 0.00000000 -0.26938206 -1.19026205 0.00000000
|
||
9 1.94094639 0.00000000 1.19026205 -0.26938206 0.00000000
|
||
10 0.00000000 1.56033693 0.00000000 0.00000000 2.01434271
|
||
11 -0.70112930 0.00000000 0.16408445 0.72500555 0.00000000
|
||
12 -1.09056653 0.00000000 -0.72500555 0.16408445 0.00000000
|
||
13 0.00000000 -0.97194306 0.00000000 0.00000000 -1.30896499
|
||
14 0.00000000 -0.00017289 0.00000000 0.00000000 -0.00451716
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00084480 0.00000000 0.00087533 0.00386766 0.00000000
|
||
17 0.00000000 -0.00017289 0.00000000 0.00000000 -0.00451716
|
||
18 0.00131404 0.00000000 -0.00386766 0.00087533 0.00000000
|
||
19 0.00000000 -0.00430077 0.00000000 0.00000000 -0.01181733
|
||
20 0.00000000 -0.02801516 0.00000000 0.00000000 -0.10257094
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00450420 0.00000000 -0.00463334 -0.02047238 0.00000000
|
||
23 0.00000000 -0.02801516 0.00000000 0.00000000 -0.10257094
|
||
24 -0.00700602 0.00000000 0.02047238 -0.00463334 0.00000000
|
||
25 0.00000000 -0.01813912 0.00000000 0.00000000 -0.04286941
|
||
26 -0.50305488 0.00000000 0.10849014 0.47936265 0.00000000
|
||
27 -0.34993261 0.00000000 -0.21437749 0.04851827 0.00000000
|
||
28 0.00000000 -0.28333321 0.00000000 0.00000000 -0.35628424
|
||
29 -0.22497298 0.00000000 0.04851827 0.21437749 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.22537758 0.00000000 0.04813984 0.21270542 0.00000000
|
||
32 -0.78247310 0.00000000 -0.47936265 0.10849014 0.00000000
|
||
33 0.00000000 -0.28333321 0.00000000 0.00000000 -0.35628424
|
||
34 -0.35056194 0.00000000 -0.21270542 0.04813984 0.00000000
|
||
35 0.00000000 -0.63082516 0.00000000 0.00000000 -0.79790136
|
||
36 0.00000000 0.13617244 0.00000000 0.00000000 0.17984013
|
||
37 0.00000000 -0.07445208 0.00000000 0.00000000 0.07234410
|
||
38 0.00000000 0.52342132 0.00000000 0.00000000 -0.66799904
|
||
39 0.00000000 -0.24461079 0.00000000 0.00000000 0.72456923
|
||
40 -0.19992770 0.00000000 -0.15364053 -0.67885922 0.00000000
|
||
41 -0.31097611 0.00000000 0.67885922 -0.15364053 0.00000000
|
||
42 0.00000000 0.36252200 0.00000000 0.00000000 -0.67796803
|
||
43 0.72846070 0.00000000 0.55947780 2.47204728 0.00000000
|
||
44 1.13307897 0.00000000 -2.47204728 0.55947780 0.00000000
|
||
45 0.00000000 -1.31391415 0.00000000 0.00000000 2.47683871
|
||
46 -0.37320661 0.00000000 -0.30573565 -1.35089004 0.00000000
|
||
47 -0.58050154 0.00000000 1.35089004 -0.30573565 0.00000000
|
||
48 0.00000000 0.75546689 0.00000000 0.00000000 -1.51312907
|
||
49 0.00000000 -0.00259540 0.00000000 0.00000000 0.00332960
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00163177 0.00000000 0.00045314 0.00200219 0.00000000
|
||
52 0.00000000 -0.00259540 0.00000000 0.00000000 0.00332960
|
||
53 -0.00253813 0.00000000 -0.00200219 0.00045314 0.00000000
|
||
54 0.00000000 -0.00552989 0.00000000 0.00000000 0.00962998
|
||
55 0.00000000 -0.06149605 0.00000000 0.00000000 0.07630938
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00831019 0.00000000 -0.00231572 -0.01023198 0.00000000
|
||
58 0.00000000 -0.06149605 0.00000000 0.00000000 0.07630938
|
||
59 0.01292603 0.00000000 0.01023198 -0.00231572 0.00000000
|
||
60 0.00000000 -0.05950839 0.00000000 0.00000000 0.02929717
|
||
61 -0.29212014 0.00000000 -0.22390271 -0.98931197 0.00000000
|
||
62 -0.20320320 0.00000000 0.44243376 -0.10013234 0.00000000
|
||
63 0.00000000 0.23766675 0.00000000 0.00000000 -0.43669752
|
||
64 -0.13064010 0.00000000 -0.10013234 -0.44243376 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.13136443 0.00000000 -0.09994947 -0.44162576 0.00000000
|
||
67 -0.45437618 0.00000000 0.98931197 -0.22390271 0.00000000
|
||
68 0.00000000 0.23766675 0.00000000 0.00000000 -0.43669752
|
||
69 -0.20432986 0.00000000 0.44162576 -0.09994947 0.00000000
|
||
70 0.00000000 0.52848540 0.00000000 0.00000000 -0.97776386
|
||
11 12 13 14 15
|
||
1 2.62693667 1.09295848 0.00000000 0.00000000 -0.09121494
|
||
2 1.20994556 0.56260969 0.00000000 0.00000000 -0.09171729
|
||
3 -6.15426987 -2.75577034 0.00000000 0.00000000 0.32727823
|
||
4 0.61884335 0.43627059 0.00000000 0.00000000 -0.34857729
|
||
5 0.00000000 0.00000000 -1.23542516 1.61083570 0.00000000
|
||
6 0.00000000 0.00000000 1.61083570 1.23542516 0.00000000
|
||
7 0.06503465 -0.21053569 0.00000000 0.00000000 -1.97831343
|
||
8 0.00000000 0.00000000 4.69067510 -6.11603772 0.00000000
|
||
9 0.00000000 0.00000000 -6.11603772 -4.69067510 0.00000000
|
||
10 -0.23509857 0.77176712 0.00000000 0.00000000 7.53602791
|
||
11 0.00000000 0.00000000 -0.87865615 1.14565474 0.00000000
|
||
12 0.00000000 0.00000000 1.14565474 0.87865615 0.00000000
|
||
13 0.05755463 -0.25027534 0.00000000 0.00000000 -1.67484647
|
||
14 0.05160576 0.02896901 0.00000000 0.00000000 0.01677928
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00874843 -0.01140683 0.00000000
|
||
17 0.05160576 0.02896901 0.00000000 0.00000000 0.01677928
|
||
18 0.00000000 0.00000000 -0.01140683 -0.00874843 0.00000000
|
||
19 0.05767890 0.00920858 0.00000000 0.00000000 -0.03422910
|
||
20 0.89061428 0.35677858 0.00000000 0.00000000 -0.13448589
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.05816826 0.07584393 0.00000000
|
||
23 0.89061428 0.35677858 0.00000000 0.00000000 -0.13448589
|
||
24 0.00000000 0.00000000 0.07584393 0.05816826 0.00000000
|
||
25 0.85525657 0.49341594 0.00000000 0.00000000 0.25286904
|
||
26 0.00000000 0.00000000 -1.82604865 2.38093284 0.00000000
|
||
27 0.00000000 0.00000000 1.06478554 0.81663378 0.00000000
|
||
28 0.04442238 -0.13855205 0.00000000 0.00000000 -1.29765820
|
||
29 0.00000000 0.00000000 -0.81663378 1.06478554 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.81787614 1.06640542 0.00000000
|
||
32 0.00000000 0.00000000 2.38093284 1.82604865 0.00000000
|
||
33 0.04442238 -0.13855205 0.00000000 0.00000000 -1.29765820
|
||
34 0.00000000 0.00000000 1.06640542 0.81787614 0.00000000
|
||
35 0.09702111 -0.30594454 0.00000000 0.00000000 -2.90444945
|
||
36 1.05447162 -2.74090792 0.00000000 0.00000000 0.14384975
|
||
37 0.40862400 -1.24221409 0.00000000 0.00000000 0.10326048
|
||
38 -2.17558355 6.28749128 0.00000000 0.00000000 -0.31947332
|
||
39 0.04786908 -0.64006698 0.00000000 0.00000000 0.34414090
|
||
40 0.00000000 0.00000000 -0.44621060 0.58180129 0.00000000
|
||
41 0.00000000 0.00000000 0.58180129 0.44621060 0.00000000
|
||
42 -0.20168329 -0.08774412 0.00000000 0.00000000 -1.01731795
|
||
43 0.00000000 0.00000000 1.68426765 -2.19606863 0.00000000
|
||
44 0.00000000 0.00000000 -2.19606863 -1.68426765 0.00000000
|
||
45 0.73499997 0.32441207 0.00000000 0.00000000 3.85931647
|
||
46 0.00000000 0.00000000 -0.26666050 0.34769103 0.00000000
|
||
47 0.00000000 0.00000000 0.34769103 0.26666050 0.00000000
|
||
48 -0.26050088 -0.11618487 0.00000000 0.00000000 -0.98067718
|
||
49 0.01599762 -0.05880956 0.00000000 0.00000000 -0.00883723
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01801144 0.02348460 0.00000000
|
||
52 0.01599762 -0.05880956 0.00000000 0.00000000 -0.00883723
|
||
53 0.00000000 0.00000000 0.02348460 0.01801144 0.00000000
|
||
54 0.03229608 -0.05231173 0.00000000 0.00000000 0.01982150
|
||
55 0.35545644 -0.92684520 0.00000000 0.00000000 0.07959376
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.11695318 -0.15249193 0.00000000
|
||
58 0.35545644 -0.92684520 0.00000000 0.00000000 0.07959376
|
||
59 0.00000000 0.00000000 -0.15249193 -0.11695318 0.00000000
|
||
60 0.25119475 -0.97688227 0.00000000 0.00000000 -0.17859734
|
||
61 0.00000000 0.00000000 -0.65990817 0.86043547 0.00000000
|
||
62 0.00000000 0.00000000 0.38479844 0.29511991 0.00000000
|
||
63 -0.13331723 -0.05628207 0.00000000 0.00000000 -0.65884718
|
||
64 0.00000000 0.00000000 -0.29511991 0.38479844 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.29796531 0.38850849 0.00000000
|
||
67 0.00000000 0.00000000 0.86043547 0.65990817 0.00000000
|
||
68 -0.13331723 -0.05628207 0.00000000 0.00000000 -0.65884718
|
||
69 0.00000000 0.00000000 0.38850849 0.29796531 0.00000000
|
||
70 -0.29423215 -0.12563394 0.00000000 0.00000000 -1.48122592
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.18067004 0.18092336 0.00000000
|
||
2 0.00000000 0.00000000 -0.08891316 0.10309987 0.00000000
|
||
3 0.00000000 0.00000000 0.59086400 -0.31125799 0.00000000
|
||
4 0.00000000 0.00000000 -0.03790856 0.13507711 0.00000000
|
||
5 -0.16270845 0.84169287 0.00000000 0.00000000 -0.09787107
|
||
6 -0.84169287 -0.16270845 0.00000000 0.00000000 -0.21296111
|
||
7 0.00000000 0.00000000 -0.74987057 -0.74940083 0.00000000
|
||
8 0.61819367 -3.19792368 0.00000000 0.00000000 0.37591916
|
||
9 3.19792368 0.61819367 0.00000000 0.00000000 0.81797573
|
||
10 0.00000000 0.00000000 2.88874127 2.82087482 0.00000000
|
||
11 -0.12973629 0.67112746 0.00000000 0.00000000 -0.07964473
|
||
12 -0.67112746 -0.12973629 0.00000000 0.00000000 -0.17330177
|
||
13 0.00000000 0.00000000 -0.46944659 -0.46578447 0.00000000
|
||
14 0.00000000 0.00000000 -0.04331915 0.04230070 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00842077 0.04356075 0.00000000 0.00000000 -0.04732284
|
||
17 0.00000000 0.00000000 -0.04331915 0.04230070 0.00000000
|
||
18 -0.04356075 -0.00842077 0.00000000 0.00000000 -0.10297142
|
||
19 0.00000000 0.00000000 0.06842675 -0.07965687 0.00000000
|
||
20 0.00000000 0.00000000 0.17740609 -0.27409774 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.05827842 -0.30147498 0.00000000 0.00000000 0.34179120
|
||
23 0.00000000 0.00000000 0.17740609 -0.27409774 0.00000000
|
||
24 0.30147498 0.05827842 0.00000000 0.00000000 0.74371551
|
||
25 0.00000000 0.00000000 -0.64953473 0.52222031 0.00000000
|
||
26 -0.24012827 1.24218659 0.00000000 0.00000000 -0.14402426
|
||
27 -0.55552273 -0.10738863 0.00000000 0.00000000 -0.14015113
|
||
28 0.00000000 0.00000000 -0.49417621 -0.50748730 0.00000000
|
||
29 -0.10738863 0.55552273 0.00000000 0.00000000 -0.06440961
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.10654050 0.55113536 0.00000000 0.00000000 -0.06390590
|
||
32 -1.24218659 -0.24012827 0.00000000 0.00000000 -0.31338745
|
||
33 0.00000000 0.00000000 -0.49417621 -0.50748730 0.00000000
|
||
34 -0.55113536 -0.10654050 0.00000000 0.00000000 -0.13905511
|
||
35 0.00000000 0.00000000 -1.10820769 -1.11892430 0.00000000
|
||
36 0.00000000 0.00000000 -0.25014269 0.18942397 0.00000000
|
||
37 0.00000000 0.00000000 -0.15471145 0.08444085 0.00000000
|
||
38 0.00000000 0.00000000 0.77883829 -0.32839423 0.00000000
|
||
39 0.00000000 0.00000000 -0.14966883 -0.01881684 0.00000000
|
||
40 0.38569225 -1.99519091 0.00000000 0.00000000 -0.26071227
|
||
41 1.99519091 0.38569225 0.00000000 0.00000000 -0.56729300
|
||
42 0.00000000 0.00000000 1.31046837 1.53044013 0.00000000
|
||
43 -1.45678522 7.53596841 0.00000000 0.00000000 0.99138865
|
||
44 -7.53596841 -1.45678522 0.00000000 0.00000000 2.15719745
|
||
45 0.00000000 0.00000000 -4.99648321 -5.76933439 0.00000000
|
||
46 0.27212878 -1.40772563 0.00000000 0.00000000 -0.20439478
|
||
47 1.40772563 0.27212878 0.00000000 0.00000000 -0.44474979
|
||
48 0.00000000 0.00000000 0.89300585 1.13251209 0.00000000
|
||
49 0.00000000 0.00000000 -0.03588787 0.05076293 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00136994 0.00708670 0.00000000 0.00000000 0.03823922
|
||
52 0.00000000 0.00000000 -0.03588787 0.05076293 0.00000000
|
||
53 -0.00708670 -0.00136994 0.00000000 0.00000000 0.08320606
|
||
54 0.00000000 0.00000000 0.05318850 -0.09092032 0.00000000
|
||
55 0.00000000 0.00000000 0.10124918 -0.28478263 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00967507 -0.05004924 0.00000000 0.00000000 -0.26454896
|
||
58 0.00000000 0.00000000 0.10124918 -0.28478263 0.00000000
|
||
59 0.05004924 0.00967507 0.00000000 0.00000000 -0.57564139
|
||
60 0.00000000 0.00000000 -0.51786662 0.64997481 0.00000000
|
||
61 0.56936539 -2.94533440 0.00000000 0.00000000 -0.38365477
|
||
62 1.31719359 0.25462795 0.00000000 0.00000000 -0.37333745
|
||
63 0.00000000 0.00000000 0.85921409 1.01709286 0.00000000
|
||
64 0.25462795 -1.31719359 0.00000000 0.00000000 -0.17157563
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.25445772 -1.31631302 0.00000000 0.00000000 -0.17016957
|
||
67 2.94533440 0.56936539 0.00000000 0.00000000 -0.83480792
|
||
68 0.00000000 0.00000000 0.85921409 1.01709286 0.00000000
|
||
69 1.31631302 0.25445772 0.00000000 0.00000000 -0.37027796
|
||
70 0.00000000 0.00000000 1.92903079 2.26001351 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 -0.21296111 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.09787107 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.81797573 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -0.37591916 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -0.17330177 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.07964473 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.12631673 -0.00030527 -0.01528251 0.00000373
|
||
15 0.00000000 -0.00035249 -0.14585800 -0.00000431 -0.01764672
|
||
16 -0.10297142 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.12631673 0.00030527 0.01528251 -0.00000373
|
||
18 0.04732284 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 -0.92705304 0.00224040 0.11563025 -0.00002825
|
||
21 0.00000000 0.00258699 1.07046865 0.00003262 0.13351832
|
||
22 0.74371551 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.92705304 -0.00224040 -0.11563025 0.00002825
|
||
24 -0.34179120 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -0.31338745 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.06440961 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00002203 -0.00000005 -0.00041871 0.00000010
|
||
29 -0.14015113 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 -0.00000006 -0.00002544 -0.00000012 -0.00048348
|
||
31 -0.13905511 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.14402426 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -0.00002203 0.00000005 0.00041871 -0.00000010
|
||
34 0.06390590 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 -0.56729300 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.26071227 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 2.15719745 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -0.99138865 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.44474979 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.20439478 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.01645622 -0.00003977 0.12903534 -0.00003152
|
||
50 0.00000000 -0.00004592 -0.01900200 0.00003640 0.14899718
|
||
51 0.08320606 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.01645622 0.00003977 -0.12903534 0.00003152
|
||
53 -0.03823922 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 -0.11509176 0.00027814 -0.92851501 0.00022682
|
||
56 0.00000000 0.00032117 0.13289652 -0.00026191 -1.07215678
|
||
57 -0.57564139 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.11509176 -0.00027814 0.92851501 -0.00022682
|
||
59 0.26454896 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 -0.83480792 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.17157563 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00038808 -0.00000094 -0.00011198 0.00000003
|
||
64 -0.37333745 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 -0.00000108 -0.00044812 -0.00000003 -0.00012930
|
||
66 -0.37027796 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.38365477 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.00038808 0.00000094 0.00011198 -0.00000003
|
||
69 0.17016957 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 -0.03979903 1.74085757 -0.05525322
|
||
2 0.00000000 0.00000000 0.25158854 -0.10779999 0.12974410
|
||
3 0.00000000 0.00000000 0.08134382 -6.22600502 -0.06785069
|
||
4 0.00000000 0.00000000 -0.30456904 0.54904160 0.10490710
|
||
5 0.09386966 -0.40412446 0.00000000 0.00000000 0.00000000
|
||
6 -0.40412446 -0.09386966 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.90901651 -0.11525844 -0.08808121
|
||
8 -0.36227922 1.55967220 0.00000000 0.00000000 0.00000000
|
||
9 1.55967220 0.36227922 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 3.49700313 0.45563517 0.27494181
|
||
11 0.08759236 -0.37709963 0.00000000 0.00000000 0.00000000
|
||
12 -0.37709963 -0.08759236 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -1.14370037 -0.16302946 -0.12649736
|
||
14 0.00000000 0.00000000 -0.05221580 0.12138547 -0.01537752
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01803938 0.07766252 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.05221580 0.12138547 -0.01537752
|
||
18 0.07766252 0.01803938 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.06388479 0.12893576 0.00952443
|
||
20 0.00000000 0.00000000 0.26546002 1.96153881 0.06396106
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.14160288 -0.60962390 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.26546002 1.96153881 0.06396106
|
||
24 -0.60962390 -0.14160288 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.83564307 1.82222241 -0.19761835
|
||
26 0.13764568 -0.59258749 0.00000000 0.00000000 0.00000000
|
||
27 -0.26501318 -0.06155702 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.60209827 -0.07913700 -0.06371542
|
||
29 0.06155702 -0.26501318 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.06011088 -0.25878731 0.00000000 0.00000000 0.00000000
|
||
32 -0.59258749 -0.13764568 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.60209827 -0.07913700 -0.06371542
|
||
34 -0.25878731 -0.06011088 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.29952156 -0.15967807 -0.11633995
|
||
36 0.00000000 0.00000000 0.00122909 -0.06342320 -1.74405223
|
||
37 0.00000000 0.00000000 -0.25226481 -0.12718896 0.19119043
|
||
38 0.00000000 0.00000000 0.04414251 0.49344616 6.09985958
|
||
39 0.00000000 0.00000000 0.29875638 -0.14069726 -0.51583494
|
||
40 -0.09473653 0.40785648 0.00000000 0.00000000 0.00000000
|
||
41 0.40785648 0.09473653 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.97980754 -0.08569022 -0.09519923
|
||
43 0.36240794 -1.56022634 0.00000000 0.00000000 0.00000000
|
||
44 -1.56022634 -0.36240794 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 3.75413496 0.27717890 0.38077256
|
||
46 -0.08288825 0.35684769 0.00000000 0.00000000 0.00000000
|
||
47 0.35684769 0.08288825 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -1.17886894 -0.14461469 -0.13455817
|
||
49 0.00000000 0.00000000 0.05353350 0.00921304 -0.11928011
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.02584332 0.11125976 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.05353350 0.00921304 -0.11928011
|
||
53 0.11125976 0.02584332 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.07555196 -0.02155881 -0.12426929
|
||
55 0.00000000 0.00000000 -0.32815747 -0.20713476 -1.92932746
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.19301223 -0.83094969 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.32815747 -0.20713476 -1.92932746
|
||
59 -0.83094969 -0.19301223 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.83684964 0.09770268 -1.82399307
|
||
61 -0.13892552 0.59809742 0.00000000 0.00000000 0.00000000
|
||
62 0.26747730 0.06212938 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.64736200 -0.06188446 -0.06510591
|
||
64 -0.06212938 0.26747730 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.06096131 0.26244855 0.00000000 0.00000000 0.00000000
|
||
67 0.59809742 0.13892552 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.64736200 -0.06188446 -0.06510591
|
||
69 0.26244855 0.06096131 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.40312933 -0.11217112 -0.13141570
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.06738589
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.03049744
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.12445092
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.04241967
|
||
5 2.19635972 3.16803576 -0.49774787 1.40939396 0.00000000
|
||
6 -3.16803576 2.19635972 -1.40939396 -0.49774787 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 -0.00000000 3.62528139
|
||
8 -6.83512445 -9.85900374 1.56026104 -4.41794454 -0.00000000
|
||
9 9.85900374 -6.83512445 4.41794454 1.56026104 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -11.39402566
|
||
11 0.68704154 0.99099075 -0.17759379 0.50286425 0.00000000
|
||
12 -0.99099075 0.68704154 -0.50286425 -0.17759379 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.21219073
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01480101
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00024313 -0.00035070 -0.00135887 0.00384770 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.01480101
|
||
18 0.00035070 -0.00024313 -0.00384770 -0.00135887 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00860849
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05890129
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00450122 -0.00649257 -0.01187605 0.03362754 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.05890129
|
||
24 0.00649257 -0.00450122 -0.03362754 -0.01187605 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.06142396
|
||
26 3.28456435 4.73766534 -0.74518388 2.11001940 0.00000000
|
||
27 -2.11874835 1.46890183 -0.94362936 -0.33325636 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 -0.00000000 2.42965478
|
||
29 1.46890183 2.11874835 -0.33325636 0.94362936 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.47177879 2.12289809 -0.32544416 0.92150880 0.00000000
|
||
32 -4.73766534 3.28456435 -2.11001940 -0.74518388 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 -0.00000000 2.42965478
|
||
34 -2.12289809 1.47177879 -0.92150880 -0.32544416 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 -0.00000000 5.41376308
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11184778
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.04341960
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.23988030
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.06085664
|
||
40 0.76881715 1.10894413 1.29293718 -3.66100582 -0.00000000
|
||
41 -1.10894413 0.76881715 3.66100582 1.29293718 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -2.46981164
|
||
43 -2.37784656 -3.42981292 -4.03213545 11.41716057 0.00000000
|
||
44 3.42981292 -2.37784656 -11.41716057 -4.03213545 -0.00000000
|
||
45 0.00000000 0.00000000 -0.00000000 -0.00000000 7.76166444
|
||
46 0.20990767 0.30277145 0.41651503 -1.17937977 0.00000000
|
||
47 -0.30277145 0.20990767 1.17937977 0.41651503 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.72447709
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.01817419
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00161683 0.00233212 -0.00069059 0.00195543 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.01817419
|
||
53 -0.00233212 0.00161683 -0.00195543 -0.00069059 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00596590
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.06396124
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01923018 0.02773767 -0.00583219 0.01651409 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.06396124
|
||
59 -0.02773767 0.01923018 -0.01651409 -0.00583219 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.12163160
|
||
61 1.15215850 1.66187682 1.93911040 -5.49067240 -0.00000000
|
||
62 -0.74321391 0.51526094 2.45550334 0.86719653 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -1.66544972
|
||
64 0.51526094 0.74321391 0.86719653 -2.45550334 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.52660005 0.75956947 0.86358032 -2.44526387 -0.00000000
|
||
67 -1.66187682 1.15215850 5.49067240 1.93911040 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -1.66544972
|
||
69 -0.75956947 0.52660005 2.44526387 0.86358032 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -3.72171958
|
||
36 37 38 39 40
|
||
1 -0.11139339 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.03421163 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.29704964 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.27189724 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 -2.54215737 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 7.98974567 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 -1.11072814 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.01138743 0.00011940 -0.00000014 0.00000000 0.00000000
|
||
15 0.00000000 0.00000016 0.00013787 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.01138743 -0.00011940 0.00000014 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00599456 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.01445119 -0.00012551 0.00000015 0.00000000 0.00000000
|
||
21 0.00000000 -0.00000017 -0.00014493 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.01445119 0.00012551 -0.00000015 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.16215653 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.75740807 -0.22656766
|
||
27 0.00000000 0.00000000 0.00000000 0.30397242 -1.01616956
|
||
28 -1.68790433 -0.86598151 0.00100348 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.01616956 0.30397242
|
||
30 0.00000000 -0.00115872 -0.99994932 0.00000000 -0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 -0.00000000 -0.22656766 0.75740807
|
||
33 -1.68790433 0.86598151 -0.00100348 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -3.72522901 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.08496345 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.02227589 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.24404980 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.26871607 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 -3.64514757 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 11.46033034 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 -1.45654214 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00578295 0.00072465 -0.00000084 0.00000000 0.00000000
|
||
50 0.00000000 0.00000097 0.00083675 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00578295 -0.00072465 0.00000084 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00829007 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.00438814 0.00031264 -0.00000036 0.00000000 0.00000000
|
||
56 0.00000000 0.00000042 0.00036100 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00438814 -0.00031264 0.00000036 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.13385424 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.00031570 -0.00009444
|
||
62 0.00000000 0.00000000 0.00000000 0.00012670 -0.00042355
|
||
63 -2.43407897 0.00860340 -0.00000997 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00042355 0.00012670
|
||
65 0.00000000 0.00001151 0.00993435 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 -0.00009444 0.00031570
|
||
68 -2.43407897 -0.00860340 0.00000997 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -5.39154553 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 -0.00004849 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.01681664 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.09895515 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.04738178 0.00000000 0.00000000
|
||
5 0.00353250 -0.00127736 0.00000000 0.00000000 0.00000000
|
||
6 0.00127736 0.00353250 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.02573517 0.00000000 0.00000000
|
||
8 -0.01209804 0.00437467 0.00000000 0.00000000 0.00000000
|
||
9 -0.00437467 -0.01209804 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.06863297 0.00000000 0.00000000
|
||
11 0.00368839 -0.00133373 0.00000000 0.00000000 0.00000000
|
||
12 0.00133373 0.00368839 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.02491871 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.00389148 -0.00075597 -0.00000308
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000355 0.00087292
|
||
16 0.00078792 -0.00028491 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00389148 0.00075597 0.00000308
|
||
18 0.00028491 0.00078792 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.00224257 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.01822203 -0.00028259 -0.00000115
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000133 0.00032631
|
||
22 0.00131482 -0.00047544 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01822203 0.00028259 0.00000115
|
||
24 0.00047544 0.00131482 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.03050588 0.00000000 0.00000000
|
||
26 -0.56770451 0.20528274 0.00000000 0.00000000 0.00000000
|
||
27 -0.09180523 -0.25388518 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.57838893 -0.00861726 -0.00003507
|
||
29 -0.25388518 0.09180523 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00004049 0.00995036
|
||
31 1.02661571 -0.37122567 0.00000000 0.00000000 0.00000000
|
||
32 -0.20528274 -0.56770451 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.57838893 0.00861726 0.00003507
|
||
34 0.37122567 1.02661571 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.90736676 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.07542704 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.09253316 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.20998874 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.07947545 0.00000000 0.00000000
|
||
40 -0.12951874 0.04683416 0.00000000 0.00000000 0.00000000
|
||
41 -0.04683416 -0.12951874 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.14102644 0.00000000 0.00000000
|
||
43 0.40852201 -0.14772213 0.00000000 0.00000000 0.00000000
|
||
44 0.14772213 0.40852201 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.49484749 0.00000000 0.00000000
|
||
46 -0.06721599 0.02430540 0.00000000 0.00000000 0.00000000
|
||
47 -0.02430540 -0.06721599 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.10937157 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.01437374 -0.00011176 -0.00000045
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000053 0.00012905
|
||
51 0.00745461 -0.00269560 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.01437374 0.00011176 0.00000045
|
||
53 0.00269560 0.00745461 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.01904407 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.06411987 0.00012422 0.00000051
|
||
56 0.00000000 0.00000000 0.00000000 0.00000058 -0.00014344
|
||
57 0.00327200 -0.00118316 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.06411987 -0.00012422 -0.00000051
|
||
59 0.00118316 0.00327200 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.04835856 0.00000000 0.00000000
|
||
61 -0.24045937 0.08695044 0.00000000 0.00000000 0.00000000
|
||
62 -0.03888542 -0.10753670 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.41425001 -0.86597504 -0.00352416
|
||
64 -0.10753670 0.03888542 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00406935 0.99994185
|
||
66 0.02732486 -0.00988071 0.00000000 0.00000000 0.00000000
|
||
67 -0.08695044 -0.24045937 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.41425001 0.86597504 0.00352416
|
||
69 0.00988071 0.02732486 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.26257426 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.15096906
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.14523859
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.21462151
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.07549598
|
||
5 0.00000000 0.00000000 0.02562723 0.13421385 0.00000000
|
||
6 0.00000000 0.00000000 -0.13421385 0.02562723 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.28641023
|
||
8 0.00000000 0.00000000 -0.08067585 -0.42251222 0.00000000
|
||
9 0.00000000 0.00000000 0.42251222 -0.08067585 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.97332402
|
||
11 0.00000000 0.00000000 0.01351199 0.07076444 0.00000000
|
||
12 0.00000000 0.00000000 -0.07076444 0.01351199 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.23089429
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.02162120
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00162946 0.00853376 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.02162120
|
||
18 0.00000000 0.00000000 -0.00853376 0.00162946 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.04046529
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08405343
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00065033 0.00340587 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08405343
|
||
24 0.00000000 0.00000000 -0.00340587 0.00065033 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04112344
|
||
26 -0.00020337 0.00025986 0.02337510 0.12241910 0.00000000
|
||
27 -0.00034863 -0.00027284 -0.05474749 0.01045366 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.13353838
|
||
29 0.00027284 -0.00034863 0.01045366 0.05474749 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.03736669 0.19569527 0.00000000
|
||
32 0.00025986 0.00020337 -0.12241910 0.02337510 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.13353838
|
||
34 0.00000000 0.00000000 -0.19569527 0.03736669 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.88998366
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.12122109
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11052769
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.12946822
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.03616771
|
||
40 0.00000000 0.00000000 -0.00608155 -0.03185002 0.00000000
|
||
41 0.00000000 0.00000000 0.03185002 -0.00608155 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.25565543
|
||
43 0.00000000 0.00000000 0.01935916 0.10138698 0.00000000
|
||
44 0.00000000 0.00000000 -0.10138698 0.01935916 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.85849799
|
||
46 0.00000000 0.00000000 -0.00352636 -0.01846809 0.00000000
|
||
47 0.00000000 0.00000000 0.01846809 -0.00352636 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.20685730
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.01517186
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00046773 0.00244957 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.01517186
|
||
53 0.00000000 0.00000000 -0.00244957 0.00046773 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.03368629
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.06146653
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00039003 0.00204265 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.06146653
|
||
59 0.00000000 0.00000000 -0.00204265 0.00039003 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01775959
|
||
61 0.48723409 -0.62257757 0.10575887 0.55387592 0.00000000
|
||
62 0.83527546 0.65369313 -0.24770084 0.04729680 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.42712858
|
||
64 -0.65369313 0.83527546 0.04729680 0.24770084 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00000000 -0.20809186 -1.08980999 0.00000000
|
||
67 -0.62257757 -0.48723409 -0.55387592 0.10575887 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.42712858
|
||
69 -0.00000000 -0.00000000 1.08980999 -0.20809186 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -1.24538090
|
||
51 52 53 54 55
|
||
1 -0.10668567 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.07520423 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.11386303 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.09065964 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.03911337 0.00423974 0.00000000 0.00000000
|
||
6 0.00000000 0.00423974 0.03911337 0.00000000 0.00000000
|
||
7 0.00384409 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.10784608 -0.01169011 0.00000000 0.00000000
|
||
9 0.00000000 -0.01169011 -0.10784608 0.00000000 0.00000000
|
||
10 0.10727061 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.02580313 0.00279696 0.00000000 0.00000000
|
||
12 0.00000000 0.00279696 0.02580313 0.00000000 0.00000000
|
||
13 -0.02144756 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.46025991 0.00000000 0.00000000 0.00037238 1.05624797
|
||
15 0.00000000 0.00000000 0.00000000 -1.21965010 0.00042999
|
||
16 0.00000000 -1.04058868 0.11279587 0.00000000 0.00000000
|
||
17 0.46025991 0.00000000 0.00000000 -0.00037238 -1.05624797
|
||
18 0.00000000 0.11279587 1.04058868 0.00000000 0.00000000
|
||
19 -0.90028749 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.18347118 0.00000000 0.00000000 -0.00018141 -0.51456586
|
||
21 0.00000000 0.00000000 0.00000000 0.59416947 -0.00020947
|
||
22 0.00000000 0.50242478 -0.05446094 0.00000000 0.00000000
|
||
23 -0.18347118 0.00000000 0.00000000 0.00018141 0.51456586
|
||
24 0.00000000 -0.05446094 -0.50242478 0.00000000 0.00000000
|
||
25 0.46127242 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.03909797 0.00423807 0.00000000 0.00000000
|
||
27 0.00000000 0.00189532 0.01748514 0.00000000 0.00000000
|
||
28 -0.02163613 0.00000000 0.00000000 0.00000005 0.00014875
|
||
29 0.00000000 -0.01748514 0.00189532 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00017176 0.00000006
|
||
31 0.00000000 -0.02174622 0.00235721 0.00000000 0.00000000
|
||
32 0.00000000 0.00423807 0.03909797 0.00000000 0.00000000
|
||
33 -0.02163613 0.00000000 0.00000000 -0.00000005 -0.00014875
|
||
34 0.00000000 0.00235721 0.02174622 0.00000000 0.00000000
|
||
35 -0.07302294 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.17279794 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.11236575 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.11555171 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.10515116 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.08236898 0.00892848 0.00000000 0.00000000
|
||
41 0.00000000 0.00892848 0.08236898 0.00000000 0.00000000
|
||
42 0.04006169 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.22816847 -0.02473260 0.00000000 0.00000000
|
||
44 0.00000000 -0.02473260 -0.22816847 0.00000000 0.00000000
|
||
45 -0.25135248 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.05528591 0.00599278 0.00000000 0.00000000
|
||
47 0.00000000 0.00599278 0.05528591 0.00000000 0.00000000
|
||
48 0.06698708 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.40936977 0.00000000 0.00000000 0.00003053 0.08661075
|
||
50 0.00000000 0.00000000 0.00000000 -0.10000948 0.00003526
|
||
51 0.00000000 0.62340602 -0.06757485 0.00000000 0.00000000
|
||
52 0.40936977 0.00000000 0.00000000 -0.00003053 -0.08661075
|
||
53 0.00000000 -0.06757485 -0.62340602 0.00000000 0.00000000
|
||
54 -0.79886988 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.14509488 0.00000000 0.00000000 -0.00001446 -0.04100205
|
||
56 0.00000000 0.00000000 0.00000000 0.04734509 -0.00001669
|
||
57 0.00000000 -0.29205697 0.03165787 0.00000000 0.00000000
|
||
58 -0.14509488 0.00000000 0.00000000 0.00001446 0.04100205
|
||
59 0.00000000 0.03165787 0.29205697 0.00000000 0.00000000
|
||
60 0.40668781 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.08257553 0.00895087 0.00000000 0.00000000
|
||
62 0.00000000 0.00400295 0.03692890 0.00000000 0.00000000
|
||
63 0.04232346 0.00000000 0.00000000 -0.00000029 -0.00083676
|
||
64 0.00000000 -0.03692890 0.00400295 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00096620 -0.00000034
|
||
66 0.00000000 -0.04672934 0.00506528 0.00000000 0.00000000
|
||
67 0.00000000 0.00895087 0.08257553 0.00000000 0.00000000
|
||
68 0.04232346 0.00000000 0.00000000 0.00000029 0.00083676
|
||
69 0.00000000 0.00506528 0.04672934 0.00000000 0.00000000
|
||
70 0.13598191 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.83682330
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.38008288
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.18258151
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.19686383
|
||
5 0.00000000 0.00000000 0.01853491 -0.09400237 0.00000000
|
||
6 0.00000000 0.00000000 -0.09400237 -0.01853491 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.36088422
|
||
8 0.00000000 0.00000000 -0.04921202 0.24958563 0.00000000
|
||
9 0.00000000 0.00000000 0.24958563 0.04921202 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.18732796
|
||
11 0.00000000 0.00000000 0.01284543 -0.06514741 0.00000000
|
||
12 0.00000000 0.00000000 -0.06514741 -0.01284543 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.37249131
|
||
14 0.00082784 0.08731316 0.00000000 0.00000000 0.41182785
|
||
15 0.10082055 -0.00095591 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.12288122 0.62320929 0.00000000
|
||
17 -0.00082784 -0.08731316 0.00000000 0.00000000 0.41182785
|
||
18 0.00000000 0.00000000 0.62320929 0.12288122 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.84626095
|
||
20 -0.00041278 -0.04353659 0.00000000 0.00000000 -0.28637816
|
||
21 -0.05027172 0.00047664 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.06239197 -0.31642957 0.00000000
|
||
23 0.00041278 0.04353659 0.00000000 0.00000000 -0.28637816
|
||
24 0.00000000 0.00000000 -0.31642957 -0.06239197 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.45477343
|
||
26 0.00000000 0.00000000 0.01693607 -0.08589365 0.00000000
|
||
27 0.00000000 0.00000000 -0.03841281 -0.00757404 0.00000000
|
||
28 -0.00000757 -0.00079821 0.00000000 0.00000000 0.17688345
|
||
29 0.00000000 0.00000000 0.00757404 -0.03841281 0.00000000
|
||
30 -0.00092170 0.00000874 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00991180 -0.05026909 0.00000000
|
||
32 0.00000000 0.00000000 -0.08589365 -0.01693607 0.00000000
|
||
33 0.00000757 0.00079821 0.00000000 0.00000000 0.17688345
|
||
34 0.00000000 0.00000000 -0.05026909 -0.00991180 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.51291681
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.77697820
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.35915507
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.16402141
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.17455246
|
||
40 0.00000000 0.00000000 -0.01315246 0.06670455 0.00000000
|
||
41 0.00000000 0.00000000 0.06670455 0.01315246 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.36046516
|
||
43 0.00000000 0.00000000 0.03528165 -0.17893582 0.00000000
|
||
44 0.00000000 0.00000000 -0.17893582 -0.03528165 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.17359523
|
||
46 0.00000000 0.00000000 -0.00913746 0.04634192 0.00000000
|
||
47 0.00000000 0.00000000 0.04634192 0.00913746 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.36813533
|
||
49 -0.01001144 -1.05591250 0.00000000 0.00000000 -0.46278557
|
||
50 -1.21926274 0.01156022 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.20333443 1.03123899 0.00000000
|
||
52 0.01001144 1.05591250 0.00000000 0.00000000 -0.46278557
|
||
53 0.00000000 0.00000000 1.03123899 0.20333443 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.94123942
|
||
55 0.00485667 0.51223554 0.00000000 0.00000000 0.30802736
|
||
56 0.59147866 -0.00560800 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.10043892 -0.50939000 0.00000000
|
||
58 -0.00485667 -0.51223554 0.00000000 0.00000000 0.30802736
|
||
59 0.00000000 0.00000000 -0.50939000 -0.10043892 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.49858976
|
||
61 0.00000000 0.00000000 -0.01226010 0.06217882 0.00000000
|
||
62 0.00000000 0.00000000 0.02780721 0.00548288 0.00000000
|
||
63 0.00000020 0.00002102 0.00000000 0.00000000 0.17439960
|
||
64 0.00000000 0.00000000 -0.00548288 0.02780721 0.00000000
|
||
65 0.00002427 -0.00000023 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00718250 0.03642704 0.00000000
|
||
67 0.00000000 0.00000000 0.06217882 0.01226010 0.00000000
|
||
68 -0.00000020 -0.00002102 0.00000000 0.00000000 0.17439960
|
||
69 0.00000000 0.00000000 0.03642704 0.00718250 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.50496098
|
||
61 62 63 64 65
|
||
1 -13.89149283 -4.07420336 0.00000000 0.00000000 2.36807277
|
||
2 3.06072144 0.87323589 0.00000000 0.00000000 -0.58036849
|
||
3 9.28667612 2.78184384 0.00000000 0.00000000 -1.48987797
|
||
4 3.65025352 1.05297751 0.00000000 0.00000000 -0.67679184
|
||
5 0.00000000 0.00000000 -0.89101118 -1.00876081 0.00000000
|
||
6 0.00000000 0.00000000 1.00876081 -0.89101118 0.00000000
|
||
7 -0.26913399 0.99528935 0.00000000 0.00000000 -0.65723478
|
||
8 0.00000000 0.00000000 5.87002120 6.64576098 0.00000000
|
||
9 0.00000000 0.00000000 -6.64576098 5.87002120 0.00000000
|
||
10 1.85871542 -6.33519416 0.00000000 0.00000000 3.99476239
|
||
11 0.00000000 0.00000000 -0.43489159 -0.49236374 0.00000000
|
||
12 0.00000000 0.00000000 0.49236374 -0.43489159 0.00000000
|
||
13 -0.11083052 0.52208572 0.00000000 0.00000000 -0.28511527
|
||
14 0.58134769 0.20329569 0.00000000 0.00000000 -0.07454924
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00062142 -0.00070354 0.00000000
|
||
17 0.58134769 0.20329569 0.00000000 0.00000000 -0.07454924
|
||
18 0.00000000 0.00000000 0.00070354 -0.00062142 0.00000000
|
||
19 0.55433479 0.09916312 0.00000000 0.00000000 -0.11835909
|
||
20 -0.93899621 -0.32053639 0.00000000 0.00000000 0.12820914
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00102715 0.00116289 0.00000000
|
||
23 -0.93899621 -0.32053639 0.00000000 0.00000000 0.12820914
|
||
24 0.00000000 0.00000000 -0.00116289 0.00102715 0.00000000
|
||
25 -0.90922653 -0.23216034 0.00000000 0.00000000 0.19825668
|
||
26 0.00000000 0.00000000 -3.28985766 -3.72462159 0.00000000
|
||
27 0.00000000 0.00000000 1.66570141 -1.47126907 0.00000000
|
||
28 -0.47540153 1.56028844 0.00000000 0.00000000 -0.99604079
|
||
29 0.00000000 0.00000000 -1.47126907 -1.66570141 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.47040124 -1.66471889 0.00000000
|
||
32 0.00000000 0.00000000 3.72462159 -3.28985766 0.00000000
|
||
33 -0.47540153 1.56028844 0.00000000 0.00000000 -0.99604079
|
||
34 0.00000000 0.00000000 1.66471889 -1.47040124 0.00000000
|
||
35 -1.05118215 3.52165934 0.00000000 0.00000000 -2.18729628
|
||
36 -0.49138560 7.95672837 0.00000000 0.00000000 12.30599895
|
||
37 0.16203292 -1.71922882 0.00000000 0.00000000 -2.72783896
|
||
38 0.21712711 -5.32615808 0.00000000 0.00000000 -8.20198554
|
||
39 0.18994752 -2.09960348 0.00000000 0.00000000 -3.23411201
|
||
40 0.00000000 0.00000000 -0.18016455 -0.20397380 0.00000000
|
||
41 0.00000000 0.00000000 0.20397380 -0.18016455 0.00000000
|
||
42 0.29749810 -0.58834240 0.00000000 0.00000000 0.56427827
|
||
43 0.00000000 0.00000000 1.27594332 1.44456281 0.00000000
|
||
44 0.00000000 0.00000000 -1.44456281 1.27594332 0.00000000
|
||
45 -2.08211717 3.85699825 0.00000000 0.00000000 -3.48232257
|
||
46 0.00000000 0.00000000 -0.07679438 -0.08694297 0.00000000
|
||
47 0.00000000 0.00000000 0.08694297 -0.07679438 0.00000000
|
||
48 0.18373167 -0.23920014 0.00000000 0.00000000 0.27273823
|
||
49 -0.01898822 -0.34567702 0.00000000 0.00000000 -0.51622439
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01683990 0.01906534 0.00000000
|
||
52 -0.01898822 -0.34567702 0.00000000 0.00000000 -0.51622439
|
||
53 0.00000000 0.00000000 -0.01906534 0.01683990 0.00000000
|
||
54 0.08477187 -0.31730652 0.00000000 0.00000000 -0.47511230
|
||
55 0.02186714 0.54069815 0.00000000 0.00000000 0.82982984
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01633925 -0.01849853 0.00000000
|
||
58 0.02186714 0.54069815 0.00000000 0.00000000 0.82982984
|
||
59 0.00000000 0.00000000 0.01849853 -0.01633925 0.00000000
|
||
60 -0.08105812 0.48611419 0.00000000 0.00000000 0.81344064
|
||
61 0.00000000 0.00000000 -0.73119061 -0.82781950 0.00000000
|
||
62 0.00000000 0.00000000 0.37021214 -0.32699838 0.00000000
|
||
63 0.50964988 -0.97461785 0.00000000 0.00000000 0.85706596
|
||
64 0.00000000 0.00000000 -0.32699838 -0.37021214 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.31965559 -0.36189898 0.00000000
|
||
67 0.00000000 0.00000000 0.82781950 -0.73119061 0.00000000
|
||
68 0.50964988 -0.97461785 0.00000000 0.00000000 0.85706596
|
||
69 0.00000000 0.00000000 0.36189898 -0.31965559 0.00000000
|
||
70 1.18636927 -2.15110407 0.00000000 0.00000000 1.91584915
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.21429383 55.46115978 -53.52176871
|
||
2 0.00000000 0.00000000 0.28712773 -26.88565720 25.83631473
|
||
3 0.00000000 0.00000000 0.88617819 -32.66198766 31.79491730
|
||
4 0.00000000 0.00000000 0.18116273 -15.65133406 14.90247802
|
||
5 0.18313830 -0.30808139 0.00000000 0.00000000 0.00000000
|
||
6 0.30808139 0.18313830 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.99960464 -0.11189629 -0.03600297
|
||
8 -1.13929935 1.91656754 0.00000000 0.00000000 0.00000000
|
||
9 -1.91656754 -1.13929935 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.02598914 0.38605175 0.10920578
|
||
11 0.09941980 -0.16724733 0.00000000 0.00000000 0.00000000
|
||
12 0.16724733 0.09941980 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.59063451 -0.02137032 0.03567316
|
||
14 0.00000000 0.00000000 0.02365088 3.59178316 -3.44602152
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01354388 0.02278396 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02365088 3.59178316 -3.44602152
|
||
18 -0.02278396 -0.01354388 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.06568226 3.57289412 -3.48791834
|
||
20 0.00000000 0.00000000 -0.07390211 3.33737347 -3.31065398
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01327776 -0.02233630 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.07390211 3.33737347 -3.31065398
|
||
24 0.02233630 0.01327776 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.14196479 3.40372214 -3.20829461
|
||
26 0.62524701 -1.05181147 0.00000000 0.00000000 0.00000000
|
||
27 0.47038439 0.27961896 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.46725819 -0.08480779 -0.03487469
|
||
29 0.27961896 -0.47038439 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.28548721 -0.48025615 0.00000000 0.00000000 0.00000000
|
||
32 1.05181147 0.62524701 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.46725819 -0.08480779 -0.03487469
|
||
34 0.48025615 0.28548721 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.30413844 -0.16333869 -0.03904688
|
||
36 0.00000000 0.00000000 1.13970072 53.20056871 55.77283359
|
||
37 0.00000000 0.00000000 -0.26545166 -25.79367298 -26.92698287
|
||
38 0.00000000 0.00000000 -0.83350740 -31.31859351 -33.11964671
|
||
39 0.00000000 0.00000000 -0.16317626 -15.02186635 -15.53803913
|
||
40 -0.68853225 1.15827202 0.00000000 0.00000000 0.00000000
|
||
41 -1.15827202 -0.68853225 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.29618591 0.11325721 -0.03138240
|
||
43 4.53861019 -7.63500211 0.00000000 0.00000000 0.00000000
|
||
44 7.63500211 4.53861019 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 7.96081489 -0.39009865 0.09327585
|
||
46 -0.34245681 0.57609232 0.00000000 0.00000000 0.00000000
|
||
47 -0.57609232 -0.34245681 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.73449836 0.01985973 0.03651385
|
||
49 0.00000000 0.00000000 -0.01859048 3.44601230 3.59159749
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00569895 0.00958697 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.01859048 3.44601230 3.59159749
|
||
53 -0.00958697 -0.00569895 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.07228052 3.42539287 3.63270825
|
||
55 0.00000000 0.00000000 0.06373285 3.19727215 3.44569109
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00523526 -0.00880693 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.06373285 3.19727215 3.44569109
|
||
59 0.00880693 0.00523526 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.13452211 3.26780726 3.34614489
|
||
61 -2.53931575 4.27172202 0.00000000 0.00000000 0.00000000
|
||
62 -1.91037217 -1.13561653 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.94911536 0.08615243 -0.03136874
|
||
64 -1.13561653 1.91037217 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.13763618 1.91376969 0.00000000 0.00000000 0.00000000
|
||
67 -4.27172202 -2.53931575 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.94911536 0.08615243 -0.03136874
|
||
69 -1.91376969 -1.13763618 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.38052388 0.16473384 -0.03230993
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49962463
|
||
2 0.05267211
|
||
3 0.25285711
|
||
4 0.35352351
|
||
5 0.45528997
|
||
6 0.45528997
|
||
7 0.45678684
|
||
8 0.57267300
|
||
9 0.57267300
|
||
10 0.77010173
|
||
11 1.11357378
|
||
12 1.23718270
|
||
13 1.81069059
|
||
14 1.81069059
|
||
15 1.88187193
|
||
16 1.89299038
|
||
17 1.89299038
|
||
18 1.97456243
|
||
19 1.99344626
|
||
20 2.05070223
|
||
21 2.05070223
|
||
22 2.06722769
|
||
23 2.06722769
|
||
24 2.11293255
|
||
25 2.11293255
|
||
26 2.17907633
|
||
27 2.17907633
|
||
28 2.55784211
|
||
29 3.09063141
|
||
30 3.16234462
|
||
31 4.43149703
|
||
32 4.43149703
|
||
33 4.49376782
|
||
34 4.49376782
|
||
35 4.49521995
|
||
36 4.62311725
|
||
37 6.05438775
|
||
38 6.05438775
|
||
39 6.05439885
|
||
40 6.05439885
|
||
41 6.05675728
|
||
42 6.05675728
|
||
43 6.06517895
|
||
44 6.08576201
|
||
45 6.08576201
|
||
46 6.08581040
|
||
47 6.08581040
|
||
48 6.08868759
|
||
49 6.08868759
|
||
50 6.12139804
|
||
51 8.06287243
|
||
52 8.10228545
|
||
53 8.10228545
|
||
54 8.11962588
|
||
55 8.11962588
|
||
56 8.16396173
|
||
57 8.16396173
|
||
58 8.19528283
|
||
59 8.19528283
|
||
60 8.43592871
|
||
61 9.65395341
|
||
62 9.69219187
|
||
63 9.70149501
|
||
64 9.70149501
|
||
65 9.73221838
|
||
66 9.74899804
|
||
67 9.74899804
|
||
68 9.84328307
|
||
69 22.45605608
|
||
70 22.74195859
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49962463
|
||
2 0.05267211
|
||
3 0.25285711
|
||
4 0.35352351
|
||
5 0.45528997
|
||
6 0.45528997
|
||
7 0.45678684
|
||
8 0.57267300
|
||
9 0.57267300
|
||
10 0.77010173
|
||
11 1.11357378
|
||
12 1.23718270
|
||
13 1.81069059
|
||
14 1.81069059
|
||
15 1.88187193
|
||
16 1.89299038
|
||
17 1.89299038
|
||
18 1.97456243
|
||
19 1.99344626
|
||
20 2.05070223
|
||
21 2.05070223
|
||
22 2.06722769
|
||
23 2.06722769
|
||
24 2.11293255
|
||
25 2.11293255
|
||
26 2.17907633
|
||
27 2.17907633
|
||
28 2.55784211
|
||
29 3.09063141
|
||
30 3.16234462
|
||
31 4.43149703
|
||
32 4.43149703
|
||
33 4.49376782
|
||
34 4.49376782
|
||
35 4.49521995
|
||
36 4.62311725
|
||
37 6.05438775
|
||
38 6.05438775
|
||
39 6.05439885
|
||
40 6.05439885
|
||
41 6.05675728
|
||
42 6.05675728
|
||
43 6.06517895
|
||
44 6.08576201
|
||
45 6.08576201
|
||
46 6.08581040
|
||
47 6.08581040
|
||
48 6.08868759
|
||
49 6.08868759
|
||
50 6.12139804
|
||
51 8.06287243
|
||
52 8.10228545
|
||
53 8.10228545
|
||
54 8.11962588
|
||
55 8.11962588
|
||
56 8.16396173
|
||
57 8.16396173
|
||
58 8.19528283
|
||
59 8.19528283
|
||
60 8.43592871
|
||
61 9.65395341
|
||
62 9.69219187
|
||
63 9.70149501
|
||
64 9.70149501
|
||
65 9.73221838
|
||
66 9.74899804
|
||
67 9.74899804
|
||
68 9.84328307
|
||
69 22.45605608
|
||
70 22.74195859
|
||
|
||
Total CPU time for UHF = 1.842 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.889 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 | 0.557480 | 15.169804 |
|
||
| 2 | 0.563851 | 15.343160 |
|
||
| 3 | 0.791059 | 21.525810 |
|
||
| 4 | 0.798668 | 21.732851 |
|
||
| 5 | 0.854786 | 23.259924 |
|
||
| 6 | 0.857690 | 23.338931 |
|
||
| 7 | 0.985966 | 26.829507 |
|
||
| 8 | 0.986298 | 26.838530 |
|
||
| 9 | 0.986298 | 26.838530 |
|
||
| 10 | 1.008509 | 27.442937 |
|
||
| 11 | 1.008509 | 27.442937 |
|
||
| 12 | 1.011342 | 27.520013 |
|
||
| 13 | 1.092262 | 29.721952 |
|
||
| 14 | 1.092262 | 29.721952 |
|
||
| 15 | 1.097059 | 29.852501 |
|
||
| 16 | 1.097059 | 29.852501 |
|
||
| 17 | 1.295214 | 35.244568 |
|
||
| 18 | 1.299336 | 35.356728 |
|
||
| 19 | 1.668209 | 45.394287 |
|
||
| 20 | 1.677147 | 45.637500 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.595479 -13.595479| 0.084356 0.084356| 0.959526 0.959526| -13.514537 -13.514537|
|
||
| 2| 1.433281 1.433281| -0.840911 -0.840911| 0.978671 0.978671| 0.610306 0.610306|
|
||
| 3| 6.880592 6.880592| -0.166572 -0.166572| 0.993344 0.993344| 6.715129 6.715129|
|
||
| 4| 9.619865 9.619865| -0.957037 -0.957037| 0.968276 0.968276| 8.693188 8.693188|
|
||
| 5| 12.389071 12.389071| -0.387382 -0.387382| 0.986498 0.986498| 12.006920 12.006920|
|
||
| 6| 12.389071 12.389071| -0.387382 -0.387382| 0.986498 0.986498| 12.006920 12.006920|
|
||
| 7| 12.429803 12.429803| -0.650089 -0.650089| 0.968860 0.968860| 11.799957 11.799957|
|
||
| 8| 15.583226 15.583226| -0.609869 -0.609869| 0.975412 0.975412| 14.988352 14.988352|
|
||
| 9| 15.583226 15.583226| -0.609869 -0.609869| 0.975412 0.975412| 14.988352 14.988352|
|
||
| 10| 20.955536 20.955536| -0.733733 -0.733733| 0.950482 0.950482| 20.258135 20.258135|
|
||
| 11| 30.301886 30.301886| -0.743189 -0.743189| 0.356232 0.356232| 30.037138 30.037138|
|
||
| 12| 33.665456 33.665456| -1.182848 -1.182848| 0.336821 0.336821| 33.267048 33.267048|
|
||
| 13| 49.271401 49.271401| -0.846709 -0.846709| 0.905085 0.905085| 48.505057 48.505057|
|
||
| 14| 49.271401 49.271401| -0.846709 -0.846709| 0.905085 0.905085| 48.505057 48.505057|
|
||
| 15| 51.208344 51.208344| -0.824597 -0.824597| 0.844730 0.844730| 50.511782 50.511782|
|
||
| 16| 51.510892 51.510892| -0.884203 -0.884203| 0.807673 0.807673| 50.796745 50.796745|
|
||
| 17| 51.510892 51.510892| -0.884203 -0.884203| 0.807673 0.807673| 50.796745 50.796745|
|
||
| 18| 53.730581 53.730581| -0.684897 -0.684897| 0.768692 0.768692| 53.204106 53.204106|
|
||
| 19| 54.244436 54.244436| -1.071061 -1.071061| 0.696271 0.696271| 53.498688 53.498688|
|
||
| 20| 55.802450 55.802450| -0.524791 -0.524791| 0.906709 0.906709| 55.326617 55.326617|
|
||
| 21| 55.802450 55.802450| -0.524791 -0.524791| 0.906709 0.906709| 55.326617 55.326617|
|
||
| 22| 56.252131 56.252131| -0.621512 -0.621512| 0.949462 0.949462| 55.662029 55.662029|
|
||
| 23| 56.252131 56.252131| -0.621512 -0.621512| 0.949462 0.949462| 55.662029 55.662029|
|
||
| 24| 57.495823 57.495823| -0.721719 -0.721719| 0.944728 0.944728| 56.813995 56.813995|
|
||
| 25| 57.495823 57.495823| -0.721719 -0.721719| 0.944728 0.944728| 56.813995 56.813995|
|
||
| 26| 59.295687 59.295687| -0.883822 -0.883822| 0.850453 0.850453| 58.544038 58.544038|
|
||
| 27| 59.295687 59.295687| -0.883822 -0.883822| 0.850453 0.850453| 58.544038 58.544038|
|
||
| 28| 69.602429 69.602429| 1.413419 1.413419| 0.124619 0.124619| 69.778568 69.778568|
|
||
| 29| 84.100364 84.100364| -0.071312 -0.071312| 0.656665 0.656665| 84.053536 84.053536|
|
||
| 30| 86.051780 86.051780| -0.261882 -0.261882| 0.403390 0.403390| 85.946140 85.946140|
|
||
| 31| 120.587176 120.587176| -0.633633 -0.633633| 0.794904 0.794904| 120.083499 120.083499|
|
||
| 32| 120.587176 120.587176| -0.633633 -0.633633| 0.794904 0.794904| 120.083499 120.083499|
|
||
| 33| 122.281651 122.281651| -0.822582 -0.822582| 0.799472 0.799472| 121.624019 121.624019|
|
||
| 34| 122.281651 122.281651| -0.822582 -0.822582| 0.799472 0.799472| 121.624019 121.624019|
|
||
| 35| 122.321165 122.321165| -0.476023 -0.476023| 0.534898 0.534898| 122.066541 122.066541|
|
||
| 36| 125.801428 125.801428| -0.724821 -0.724821| 0.717421 0.717421| 125.281426 125.281426|
|
||
| 37| 164.748282 164.748282| -0.862423 -0.862423| 0.953945 0.953945| 163.925579 163.925579|
|
||
| 38| 164.748282 164.748282| -0.862423 -0.862423| 0.953945 0.953945| 163.925579 163.925579|
|
||
| 39| 164.748584 164.748584| -0.865378 -0.865378| 0.954402 0.954402| 163.922666 163.922666|
|
||
| 40| 164.748584 164.748584| -0.865378 -0.865378| 0.954402 0.954402| 163.922666 163.922666|
|
||
| 41| 164.812760 164.812760| -0.840460 -0.840460| 0.951123 0.951123| 164.013380 164.013380|
|
||
| 42| 164.812760 164.812760| -0.840460 -0.840460| 0.951123 0.951123| 164.013380 164.013380|
|
||
| 43| 165.041926 165.041926| -0.798959 -0.798959| 0.951881 0.951881| 164.281412 164.281412|
|
||
| 44| 165.602019 165.602019| -0.900581 -0.900581| 0.951891 0.951891| 164.744764 164.744764|
|
||
| 45| 165.602019 165.602019| -0.900581 -0.900581| 0.951891 0.951891| 164.744764 164.744764|
|
||
| 46| 165.603336 165.603336| -0.903261 -0.903261| 0.952338 0.952338| 164.743127 164.743127|
|
||
| 47| 165.603336 165.603336| -0.903261 -0.903261| 0.952338 0.952338| 164.743127 164.743127|
|
||
| 48| 165.681628 165.681628| -0.886108 -0.886108| 0.897403 0.897403| 164.886432 164.886432|
|
||
| 49| 165.681628 165.681628| -0.886108 -0.886108| 0.897403 0.897403| 164.886432 164.886432|
|
||
| 50| 166.571725 166.571725| -0.916525 -0.916525| 0.935791 0.935791| 165.714049 165.714049|
|
||
| 51| 219.401934 219.401934| -1.842208 -1.842208| 0.889482 0.889482| 217.763323 217.763323|
|
||
| 52| 220.474417 220.474417| -2.107700 -2.107700| 0.744511 0.744511| 218.905211 218.905211|
|
||
| 53| 220.474417 220.474417| -2.107700 -2.107700| 0.744511 0.744511| 218.905211 218.905211|
|
||
| 54| 220.946274 220.946274| -2.304190 -2.304190| 0.865875 0.865875| 218.951134 218.951134|
|
||
| 55| 220.946274 220.946274| -2.304190 -2.304190| 0.865875 0.865875| 218.951134 218.951134|
|
||
| 56| 222.152714 222.152714| -2.399793 -2.399793| 0.859187 0.859187| 220.090842 220.090842|
|
||
| 57| 222.152714 222.152714| -2.399793 -2.399793| 0.859187 0.859187| 220.090842 220.090842|
|
||
| 58| 223.005005 223.005005| -2.454678 -2.454678| 0.832781 0.832781| 220.960797 220.960797|
|
||
| 59| 223.005005 223.005005| -2.454678 -2.454678| 0.832781 0.832781| 220.960797 220.960797|
|
||
| 60| 229.553313 229.553313| -5.332752 -5.332752| 0.095448 0.095448| 229.044312 229.044312|
|
||
| 61| 262.697453 262.697453| -2.604626 -2.604626| 0.612659 0.612659| 261.101705 261.101705|
|
||
| 62| 263.737974 263.737974| -2.199269 -2.199269| 0.853368 0.853368| 261.861188 261.861188|
|
||
| 63| 263.991126 263.991126| -1.809323 -1.809323| 0.902138 0.902138| 262.358866 262.358866|
|
||
| 64| 263.991126 263.991126| -1.809323 -1.809323| 0.902138 0.902138| 262.358866 262.358866|
|
||
| 65| 264.827151 264.827151| -2.792197 -2.792197| 0.504477 0.504477| 263.418553 263.418553|
|
||
| 66| 265.283749 265.283749| -1.900400 -1.900400| 0.839112 0.839112| 263.689101 263.689101|
|
||
| 67| 265.283749 265.283749| -1.900400 -1.900400| 0.839112 0.839112| 263.689101 263.689101|
|
||
| 68| 267.849375 267.849375| -2.028257 -2.028257| 0.900516 0.900516| 266.022896 266.022896|
|
||
| 69| 611.060411 611.060411| -0.956322 -0.956322| 0.968172 0.968172| 610.134526 610.134526|
|
||
| 70| 618.840214 618.840214| -1.377906 -1.377906| 0.926233 0.926233| 617.563951 617.563951|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.514537 eV
|
||
UG0W0 LUMO energy: 0.610306 eV
|
||
UG0W0 HOMO-LUMO gap : 14.124843 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.030058 au
|
||
RPA@UG0W0 correlation energy: -0.029051 au
|
||
GM@UG0W0 total energy : -1.056337 au
|
||
GM@UG0W0 correlation energy: -0.055329 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.305398 | 8.310303 |
|
||
| 2 | 0.313093 | 8.519693 |
|
||
| 3 | 0.475928 | 12.950669 |
|
||
| 4 | 0.487055 | 13.253430 |
|
||
| 5 | 0.588063 | 16.002020 |
|
||
| 6 | 0.588063 | 16.002020 |
|
||
| 7 | 0.606832 | 16.512743 |
|
||
| 8 | 0.611045 | 16.627377 |
|
||
| 9 | 0.611045 | 16.627377 |
|
||
| 10 | 0.622584 | 16.941381 |
|
||
| 11 | 0.629033 | 17.116855 |
|
||
| 12 | 0.638821 | 17.383207 |
|
||
| 13 | 0.821220 | 22.346533 |
|
||
| 14 | 0.821220 | 22.346533 |
|
||
| 15 | 0.825365 | 22.459315 |
|
||
| 16 | 0.825365 | 22.459315 |
|
||
| 17 | 0.970092 | 26.397555 |
|
||
| 18 | 0.977512 | 26.599447 |
|
||
| 19 | 1.249580 | 34.002798 |
|
||
| 20 | 1.253257 | 34.102861 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
2 0.000000 -0.000000 -0.854252 0.729746 0.152319
|
||
3 -0.000000 -0.000000 0.508860 0.258939 0.082158
|
||
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
6 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
7 0.000000 0.000000 -0.883605 0.780757 0.315859
|
||
8 -1.041107 0.839415 -0.000000 1.788522 0.728578
|
||
9 -0.839415 -1.041107 -0.000000 1.788522 0.728578
|
||
10 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
11 -0.000000 -0.000000 -0.360677 0.130088 0.054553
|
||
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 0.068670 -0.056416 -0.000000 0.007898 0.004324
|
||
14 0.056416 0.068670 -0.000000 0.007898 0.004324
|
||
15 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
16 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
17 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
18 0.000000 -0.000000 0.262720 0.069022 0.044980
|
||
19 -0.000000 0.000000 0.018253 0.000333 0.000278
|
||
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.310303 eV f = 0.0000 <S**2> = 0.2025
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698519
|
||
1B -> 2B = 0.698519
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.519693 eV f = 0.1523 <S**2> = 0.1859
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.697806
|
||
1B -> 2B = 0.697806
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.950669 eV f = 0.0822 <S**2> = 1.0359
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.695539
|
||
1A -> 7A = -0.101691
|
||
1B -> 3B = 0.695539
|
||
1B -> 7B = -0.101691
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.253430 eV f = 0.0000 <S**2> = 1.0017
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.702951
|
||
1B -> 3B = -0.702951
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.002020 eV f = 0.0000 <S**2> = 1.0770
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.665107
|
||
1A -> 6A = 0.153489
|
||
1A -> 8A = -0.174975
|
||
1B -> 5B = -0.677716
|
||
1B -> 8B = 0.144807
|
||
1B -> 9B = 0.111762
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.002020 eV f = 0.0000 <S**2> = 1.0770
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.153489
|
||
1A -> 6A = 0.665107
|
||
1A -> 9A = -0.174975
|
||
1B -> 6B = -0.677716
|
||
1B -> 8B = -0.111762
|
||
1B -> 9B = 0.144807
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.512743 eV f = 0.3159 <S**2> = 1.0992
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.104097
|
||
1A -> 3A = -0.118450
|
||
1A -> 4A = 0.270237
|
||
1A -> 7A = 0.624423
|
||
1A -> 10A = -0.105259
|
||
1B -> 2B = -0.104097
|
||
1B -> 3B = 0.118450
|
||
1B -> 4B = 0.270237
|
||
1B -> 7B = 0.624423
|
||
1B -> 10B = 0.105259
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.627377 eV f = 0.7286 <S**2> = 0.9371
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.654646
|
||
1A -> 6A = 0.159625
|
||
1A -> 8A = -0.203060
|
||
1B -> 5B = 0.669959
|
||
1B -> 8B = -0.167076
|
||
1B -> 9B = -0.132277
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.627377 eV f = 0.7286 <S**2> = 0.9371
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.159625
|
||
1A -> 6A = 0.654646
|
||
1A -> 9A = -0.203060
|
||
1B -> 6B = 0.669959
|
||
1B -> 8B = 0.132277
|
||
1B -> 9B = -0.167076
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.941381 eV f = 0.0000 <S**2> = 0.9263
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.669454
|
||
1A -> 7A = -0.206849
|
||
1B -> 4B = 0.669454
|
||
1B -> 7B = 0.206849
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.116855 eV f = 0.0546 <S**2> = 0.8421
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.647322
|
||
1A -> 7A = 0.273041
|
||
1B -> 4B = -0.647322
|
||
1B -> 7B = 0.273041
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.383207 eV f = 0.0000 <S**2> = 0.7943
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.211258
|
||
1A -> 7A = 0.658414
|
||
1A -> 10A = -0.132012
|
||
1B -> 4B = 0.211258
|
||
1B -> 7B = -0.658414
|
||
1B -> 10B = -0.132012
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.346533 eV f = 0.0043 <S**2> = 1.0623
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.208001
|
||
1A -> 8A = 0.643887
|
||
1A -> 9A = 0.198463
|
||
1B -> 5B = 0.212180
|
||
1B -> 8B = 0.532083
|
||
1B -> 9B = 0.413359
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.346533 eV f = 0.0043 <S**2> = 1.0623
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.208001
|
||
1A -> 8A = -0.198463
|
||
1A -> 9A = 0.643887
|
||
1B -> 6B = 0.212180
|
||
1B -> 8B = -0.413359
|
||
1B -> 9B = 0.532083
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.459315 eV f = 0.0000 <S**2> = 0.9234
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.119910
|
||
1A -> 6A = 0.138633
|
||
1A -> 8A = -0.481160
|
||
1A -> 9A = 0.484324
|
||
1B -> 6B = -0.171107
|
||
1B -> 8B = 0.621353
|
||
1B -> 9B = -0.282851
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.459315 eV f = 0.0000 <S**2> = 0.9234
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.138633
|
||
1A -> 6A = -0.119910
|
||
1A -> 8A = -0.484324
|
||
1A -> 9A = -0.481160
|
||
1B -> 5B = 0.171107
|
||
1B -> 8B = 0.282851
|
||
1B -> 9B = 0.621353
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.397555 eV f = 0.0000 <S**2> = 1.1419
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.127882
|
||
1A -> 10A = -0.690593
|
||
1B -> 7B = 0.127882
|
||
1B -> 10B = -0.690593
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 26.599447 eV f = 0.0450 <S**2> = 0.8540
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.126897
|
||
1A -> 10A = 0.691365
|
||
1B -> 7B = 0.126897
|
||
1B -> 10B = -0.691365
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.002798 eV f = 0.0003 <S**2> = 1.0561
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.689121
|
||
1A -> 12A = -0.141925
|
||
1B -> 11B = -0.689121
|
||
1B -> 12B = -0.141925
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 34.102861 eV f = 0.0000 <S**2> = 0.9550
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.683859
|
||
1A -> 12A = 0.166414
|
||
1B -> 11B = -0.683859
|
||
1B -> 12B = -0.166414
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.115950
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0010074239
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.521 seconds
|
||
|
||
Total CPU time for QuAcK = 19.434 seconds
|
||
|