2689 lines
196 KiB
Plaintext
2689 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000104 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 3.544130 seconds
|
||
|
||
******************************************************************************************
|
||
* QuAcK QuAcK QuAcK *
|
||
* __ __ __ __ __ __ __ __ __ *
|
||
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
||
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
||
*|--------------------------------------------------------------------------------------|*
|
||
******************************************************************************************
|
||
|
||
----------------------
|
||
Number of atoms 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of spin-up electron 2
|
||
Number of spin-down electron 0
|
||
Total number of electron 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of core electron 0
|
||
Number of Rydberg electron 0
|
||
----------------------
|
||
|
||
------------------
|
||
Molecular geometry
|
||
------------------
|
||
Atom n. 1
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
|
||
Atom n. 2
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 3.2125344133
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 0.3112807122
|
||
------------------
|
||
|
||
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 = 1.165 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.9602413154 | -0.6748396059 | 1.000000 |
|
||
| 2 | -0.9752973832 | -0.6577542524 | 0.024731 |
|
||
| 3 | -0.9770787698 | -0.6511389885 | 0.008884 |
|
||
| 4 | -0.9773155390 | -0.6486869555 | 0.003294 |
|
||
| 5 | -0.9773511003 | -0.6477839493 | 0.001266 |
|
||
| 6 | -0.9773570962 | -0.6474506476 | 0.000505 |
|
||
| 7 | -0.9773582074 | -0.6473271126 | 0.000210 |
|
||
| 8 | -0.9773584276 | -0.6472811268 | 0.000090 |
|
||
| 9 | -0.9773584731 | -0.6472639391 | 0.000040 |
|
||
| 10 | -0.9773584827 | -0.6472574914 | 0.000018 |
|
||
| 11 | -0.9773584848 | -0.6472550646 | 0.000008 |
|
||
| 12 | -0.9773584853 | -0.6472541485 | 0.000004 |
|
||
| 13 | -0.9773584854 | -0.6472538018 | 0.000002 |
|
||
| 14 | -0.9773584854 | -0.6472536703 | 0.000001 |
|
||
| 15 | -0.9773584854 | -0.6472536203 | 0.000000 |
|
||
| 16 | -0.9773584854 | -0.6472536013 | 0.000000 |
|
||
| 17 | -0.9773584854 | -0.6472535940 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.5708274179 au
|
||
One-electron a energy: -1.5708274179 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0753637149 au
|
||
Kinetic a energy: 1.0753637149 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.6461911327 au
|
||
Potential a energy: -2.6461911327 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2821882203 au
|
||
Two-electron aa energy: 0.2821882203 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9294418143 au
|
||
Hartree aa energy: 0.9294418143 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6472535940 au
|
||
Exchange a energy: -0.6472535940 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2886391976 au
|
||
Nuclear repulsion: 0.3112807122 au
|
||
UHF energy: -0.9773584854 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -11.327441 eV
|
||
UHF LUMO a energy: 6.228692 eV
|
||
UHF HOMOa-LUMOa gap: 17.556133 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.172995 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 -0.000002 0.000002
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.69907634 -0.76546455 -0.09213425 0.00787164 0.00000000
|
||
2 -0.00424139 0.00029831 -0.17539158 0.18955672 0.00000000
|
||
3 -0.01927737 -0.01764431 1.81191171 -1.85852454 0.00000000
|
||
4 -0.06566801 -0.09988590 -1.20754414 2.16712006 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.20530624
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.42430820
|
||
7 -0.00373210 0.00045997 0.06400831 0.08339018 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.73850156
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.52626760
|
||
10 0.01949062 0.00594265 -0.22971596 -0.30913587 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.40828880
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.84381402
|
||
13 0.00203853 0.01072464 0.12204536 0.12672231 0.00000000
|
||
14 0.00048706 -0.00055064 -0.01686991 0.01470181 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00035333
|
||
17 0.00048706 -0.00055064 -0.01686991 0.01470181 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00073024
|
||
19 0.00059024 -0.00035066 -0.01518046 0.01697403 0.00000000
|
||
20 0.00026253 -0.00122951 -0.18824326 0.19261988 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00175252
|
||
23 0.00026253 -0.00122951 -0.18824326 0.19261988 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00362194
|
||
25 0.00338932 0.00038193 -0.20700477 0.18019938 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.29956430
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.27687537
|
||
28 -0.00308591 -0.00044982 0.03972969 0.05642689 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.13396923
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.13246061
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.61911215
|
||
33 -0.00308591 -0.00044982 0.03972969 0.05642689 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.27375749
|
||
35 -0.00603139 -0.00054155 0.09053363 0.12129548 0.00000000
|
||
36 0.69907555 0.76546494 -0.09213386 -0.00787175 0.00000000
|
||
37 -0.00424142 -0.00029830 -0.17539108 -0.18955723 0.00000000
|
||
38 -0.01927750 0.01764385 1.81190682 1.85852968 0.00000000
|
||
39 -0.06566758 0.09988642 -1.20753825 -2.16712339 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.20530626
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.42430824
|
||
42 0.00373211 0.00046007 -0.06400851 0.08339005 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.73850162
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.52626773
|
||
45 -0.01949063 0.00594232 0.22971671 -0.30913540 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.40828885
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.84381412
|
||
48 -0.00203842 0.01072496 -0.12204563 0.12672205 0.00000000
|
||
49 0.00048706 0.00055064 -0.01686987 -0.01470186 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00035333
|
||
52 0.00048706 0.00055064 -0.01686987 -0.01470186 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00073024
|
||
54 0.00059024 0.00035067 -0.01518042 -0.01697407 0.00000000
|
||
55 0.00026253 0.00122955 -0.18824275 -0.19262042 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00175252
|
||
58 0.00026253 0.00122955 -0.18824275 -0.19262042 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00362194
|
||
60 0.00338932 -0.00038189 -0.20700430 -0.18019998 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.29956433
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27687539
|
||
63 0.00308592 -0.00044976 -0.03972982 0.05642681 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.13396924
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.13246062
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.61911220
|
||
68 0.00308592 -0.00044976 -0.03972982 0.05642681 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27375751
|
||
70 0.00603140 -0.00054141 -0.09053392 0.12129530 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.01143596 0.00000000 0.00000000 0.49345114
|
||
2 0.00000000 0.05577818 0.00000000 0.00000000 0.00055211
|
||
3 0.00000000 -0.68333541 0.00000000 0.00000000 -0.29310738
|
||
4 0.00000000 0.31740634 0.00000000 0.00000000 1.01998079
|
||
5 -0.42430820 0.00000000 -0.12087732 0.54027919 0.00000000
|
||
6 -0.20530624 0.00000000 -0.54027919 -0.12087732 0.00000000
|
||
7 0.00000000 0.44647150 0.00000000 0.00000000 0.72518591
|
||
8 1.52626760 0.00000000 0.43768707 -1.95630766 0.00000000
|
||
9 0.73850156 0.00000000 1.95630766 0.43768707 0.00000000
|
||
10 0.00000000 -1.60926805 0.00000000 0.00000000 -2.65718679
|
||
11 -0.84381402 0.00000000 -0.26758374 1.19600545 0.00000000
|
||
12 -0.40828880 0.00000000 -1.19600545 -0.26758374 0.00000000
|
||
13 0.00000000 0.93568140 0.00000000 0.00000000 2.09639311
|
||
14 0.00000000 0.00369294 0.00000000 0.00000000 0.01161648
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00073024 0.00000000 -0.00013837 0.00061848 0.00000000
|
||
17 0.00000000 0.00369294 0.00000000 0.00000000 0.01161648
|
||
18 -0.00035333 0.00000000 -0.00061848 -0.00013837 0.00000000
|
||
19 0.00000000 0.00517844 0.00000000 0.00000000 0.00653870
|
||
20 0.00000000 0.06938620 0.00000000 0.00000000 0.04731699
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00362194 0.00000000 0.00078114 -0.00349140 0.00000000
|
||
23 0.00000000 0.06938620 0.00000000 0.00000000 0.04731699
|
||
24 0.00175252 0.00000000 0.00349140 0.00078114 0.00000000
|
||
25 0.00000000 0.03362425 0.00000000 0.00000000 0.10267836
|
||
26 -0.61911215 0.00000000 -0.17482340 0.78139924 0.00000000
|
||
27 -0.13396923 0.00000000 -0.34945236 -0.07818340 0.00000000
|
||
28 0.00000000 0.28482907 0.00000000 0.00000000 0.46355907
|
||
29 -0.27687537 0.00000000 -0.07818340 0.34945236 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.27375749 0.00000000 -0.07910550 0.35357382 0.00000000
|
||
32 -0.29956430 0.00000000 -0.78139924 -0.17482340 0.00000000
|
||
33 0.00000000 0.28482907 0.00000000 0.00000000 0.46355907
|
||
34 -0.13246061 0.00000000 -0.35357382 -0.07910550 0.00000000
|
||
35 0.00000000 0.64666757 0.00000000 0.00000000 1.04229803
|
||
36 0.00000000 -0.01143576 0.00000000 0.00000000 -0.49345077
|
||
37 0.00000000 0.05577812 0.00000000 0.00000000 -0.00055189
|
||
38 0.00000000 -0.68333509 0.00000000 0.00000000 0.29310622
|
||
39 0.00000000 0.31740618 0.00000000 0.00000000 -1.01998064
|
||
40 -0.42430824 0.00000000 0.12087730 -0.54027914 0.00000000
|
||
41 -0.20530626 0.00000000 0.54027914 0.12087730 0.00000000
|
||
42 0.00000000 -0.44647146 0.00000000 0.00000000 0.72518592
|
||
43 1.52626773 0.00000000 -0.43768703 1.95630747 0.00000000
|
||
44 0.73850162 0.00000000 -1.95630747 -0.43768703 0.00000000
|
||
45 0.00000000 1.60926791 0.00000000 0.00000000 -2.65718683
|
||
46 -0.84381412 0.00000000 0.26758372 -1.19600535 0.00000000
|
||
47 -0.40828885 0.00000000 1.19600535 0.26758372 0.00000000
|
||
48 0.00000000 -0.93568136 0.00000000 0.00000000 2.09639310
|
||
49 0.00000000 0.00369294 0.00000000 0.00000000 -0.01161647
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00073024 0.00000000 -0.00013837 0.00061848 0.00000000
|
||
52 0.00000000 0.00369294 0.00000000 0.00000000 -0.01161647
|
||
53 0.00035333 0.00000000 -0.00061848 -0.00013837 0.00000000
|
||
54 0.00000000 0.00517843 0.00000000 0.00000000 -0.00653869
|
||
55 0.00000000 0.06938617 0.00000000 0.00000000 -0.04731683
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00362194 0.00000000 0.00078114 -0.00349141 0.00000000
|
||
58 0.00000000 0.06938617 0.00000000 0.00000000 -0.04731683
|
||
59 -0.00175252 0.00000000 0.00349141 0.00078114 0.00000000
|
||
60 0.00000000 0.03362421 0.00000000 0.00000000 -0.10267818
|
||
61 -0.61911220 0.00000000 0.17482338 -0.78139917 0.00000000
|
||
62 -0.13396924 0.00000000 0.34945233 0.07818339 0.00000000
|
||
63 0.00000000 -0.28482904 0.00000000 0.00000000 0.46355908
|
||
64 -0.27687539 0.00000000 0.07818339 -0.34945233 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.27375751 0.00000000 0.07910549 -0.35357379 0.00000000
|
||
67 -0.29956433 0.00000000 0.78139917 0.17482338 0.00000000
|
||
68 0.00000000 -0.28482904 0.00000000 0.00000000 0.46355908
|
||
69 -0.13246062 0.00000000 0.35357379 0.07910549 0.00000000
|
||
70 0.00000000 -0.64666752 0.00000000 0.00000000 1.04229805
|
||
11 12 13 14 15
|
||
1 -2.03778491 1.90770230 -0.11204489 0.00000000 0.00000000
|
||
2 -0.94387653 1.18683488 -0.00755271 0.00000000 0.00000000
|
||
3 4.69597325 -5.60377439 0.01249871 0.00000000 0.00000000
|
||
4 -0.38102569 0.66211196 0.04807964 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.09469598 -1.40631286
|
||
6 0.00000000 0.00000000 0.00000000 -1.40631286 0.09469598
|
||
7 0.05109951 -0.21640816 -1.33068348 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.35747673 5.30882198
|
||
9 0.00000000 0.00000000 0.00000000 5.30882198 -0.35747673
|
||
10 -0.19520603 0.83358780 5.08306621 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.06695614 -0.99435350
|
||
12 0.00000000 0.00000000 0.00000000 -0.99435350 0.06695614
|
||
13 -0.04571205 -0.93298096 -1.06320795 0.00000000 0.00000000
|
||
14 -0.04400228 0.03473185 0.01557651 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00347050 -0.05153977
|
||
17 -0.04400228 0.03473185 0.01557651 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.05153977 0.00347050
|
||
19 -0.03573896 0.04642715 -0.01365071 0.00000000 0.00000000
|
||
20 -0.66493629 0.77785272 -0.05852177 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.02506386 0.37221884
|
||
23 -0.66493629 0.77785272 -0.05852177 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.37221884 -0.02506386
|
||
25 -0.76678863 0.68386175 0.32919934 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.14066215 -2.08894800
|
||
27 0.00000000 0.00000000 0.00000000 -0.93420595 0.06290602
|
||
28 0.03139929 -0.12995436 -0.86476618 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.06290602 -0.93420595
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.06128885 -0.91018962
|
||
32 0.00000000 0.00000000 0.00000000 -2.08894800 0.14066215
|
||
33 0.03139929 -0.12995436 -0.86476618 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.91018962 0.06128885
|
||
35 0.06244358 -0.31794489 -1.95542346 0.00000000 0.00000000
|
||
36 -2.03778371 -1.90770388 -0.11204482 0.00000000 0.00000000
|
||
37 -0.94387564 -1.18683555 -0.00755270 0.00000000 0.00000000
|
||
38 4.69596911 5.60377780 0.01249859 0.00000000 0.00000000
|
||
39 -0.38102535 -0.66211220 0.04807969 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.09469598 -1.40631279
|
||
41 0.00000000 0.00000000 0.00000000 -1.40631279 0.09469598
|
||
42 -0.05109918 -0.21640814 1.33068337 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.35747671 5.30882175
|
||
44 0.00000000 0.00000000 0.00000000 5.30882175 -0.35747671
|
||
45 0.19520482 0.83358775 -5.08306582 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.06695614 -0.99435346
|
||
47 0.00000000 0.00000000 0.00000000 -0.99435346 0.06695614
|
||
48 0.04571320 -0.93298087 1.06320786 0.00000000 0.00000000
|
||
49 -0.04400225 -0.03473188 0.01557651 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00347050 0.05153977
|
||
52 -0.04400225 -0.03473188 0.01557651 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.05153977 -0.00347050
|
||
54 -0.03573893 -0.04642718 -0.01365070 0.00000000 0.00000000
|
||
55 -0.66493571 -0.77785319 -0.05852174 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.02506386 -0.37221886
|
||
58 -0.66493571 -0.77785319 -0.05852174 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.37221886 0.02506386
|
||
60 -0.76678813 -0.68386229 0.32919940 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.14066214 -2.08894790
|
||
62 0.00000000 0.00000000 0.00000000 -0.93420590 0.06290602
|
||
63 -0.03139909 -0.12995435 0.86476611 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.06290602 -0.93420590
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.06128885 -0.91018957
|
||
67 0.00000000 0.00000000 0.00000000 -2.08894790 0.14066214
|
||
68 -0.03139909 -0.12995435 0.86476611 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.91018957 0.06128885
|
||
70 -0.06244311 -0.31794485 1.95542330 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.07171574 -1.61825022 0.00560679 0.75210372 0.00000000
|
||
6 1.61825022 0.07171574 0.75210372 -0.00560679 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.27341220 6.16948738 -0.02141815 -2.87306261 0.00000000
|
||
9 -6.16948738 -0.27341220 -2.87306261 0.02141815 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.05840545 -1.31790634 0.00328620 0.44081642 0.00000000
|
||
12 1.31790634 0.05840545 0.44081642 -0.00328620 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09148903
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001803
|
||
16 0.00023998 -0.00541504 -0.00061559 -0.08257607 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09148903
|
||
18 0.00541504 0.00023998 -0.08257607 0.00061559 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.64994616
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00012811
|
||
22 -0.00141598 0.03195131 0.00441344 0.59202564 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.64994616
|
||
24 -0.03195131 -0.00141598 0.59202564 -0.00441344 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.10538706 -2.37803634 0.00828375 1.11119494 0.00000000
|
||
27 1.06349018 0.04713053 0.49694149 -0.00370461 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00778909
|
||
29 0.04713053 -1.06349018 0.00370461 0.49694149 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000154
|
||
31 0.04777461 -1.07802377 0.00377013 0.50573113 0.00000000
|
||
32 2.37803634 0.10538706 1.11119494 -0.00828375 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00778909
|
||
34 1.07802377 0.04777461 0.50573113 -0.00377013 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 -0.07171548 1.61824440 0.00560689 0.75211618 0.00000000
|
||
41 -1.61824440 -0.07171548 0.75211618 -0.00560689 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.27341122 -6.16946518 -0.02141850 -2.87311013 0.00000000
|
||
44 6.16946518 0.27341122 -2.87311013 0.02141850 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.05840530 1.31790295 0.00328628 0.44082660 0.00000000
|
||
47 -1.31790295 -0.05840530 0.44082660 -0.00328628 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.09148905
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001803
|
||
51 0.00024001 -0.00541567 0.00061559 0.08257603 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.09148905
|
||
53 0.00541567 0.00024001 0.08257603 -0.00061559 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.64994629
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00012811
|
||
57 -0.00141618 0.03195588 -0.00441344 -0.59202539 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.64994629
|
||
59 -0.03195588 -0.00141618 -0.59202539 0.00441344 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 -0.10538668 2.37802774 0.00828389 1.11121325 0.00000000
|
||
62 -1.06348634 -0.04713036 0.49694967 -0.00370467 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.00778909
|
||
64 -0.04713036 1.06348634 0.00370467 0.49694967 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000154
|
||
66 -0.04777444 1.07801986 0.00377019 0.50573944 0.00000000
|
||
67 -2.37802774 -0.10538668 1.11121325 -0.00828389 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00778909
|
||
69 -1.07801986 -0.04777444 0.50573944 -0.00377019 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 -0.27647922 0.00000000 0.00000000 -0.12770978
|
||
2 0.00000000 0.13393771 0.00000000 0.00000000 -0.05274757
|
||
3 0.00000000 0.08719753 0.00000000 0.00000000 -0.31799477
|
||
4 0.00000000 -0.65413788 0.00000000 0.00000000 0.18352365
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.71255567 0.00000000 0.00000000 1.10464193
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.60483146 0.00000000 0.00000000 -4.19704990
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -2.06878504 0.00000000 0.00000000 0.83518874
|
||
14 -0.00001562 -0.02177366 0.08831403 -0.00001434 0.03916298
|
||
15 0.10564244 0.00000000 -0.00001655 -0.10197626 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00001562 -0.02177366 -0.08831403 0.00001434 0.03916298
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.00742497 0.00000000 0.00000000 -0.07066965
|
||
20 0.00011094 -0.00933867 -0.67136989 0.00010899 -0.24359048
|
||
21 -0.75049318 0.00000000 0.00012585 0.77523117 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00011094 -0.00933867 0.67136989 -0.00010899 -0.24359048
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.25025900 0.00000000 0.00000000 0.72192541
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000133 -1.11037614 0.00642667 -0.00000104 0.73783527
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 -0.00899406 0.00000000 -0.00000120 -0.00742088 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00000133 -1.11037614 -0.00642667 0.00000104 0.73783527
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -2.50345003 0.00000000 0.00000000 1.61962026
|
||
36 0.00000000 0.27647920 0.00000000 0.00000000 -0.12770982
|
||
37 0.00000000 -0.13393769 0.00000000 0.00000000 -0.05274757
|
||
38 0.00000000 -0.08719742 0.00000000 0.00000000 -0.31799466
|
||
39 0.00000000 0.65413787 0.00000000 0.00000000 0.18352368
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.71255557 0.00000000 0.00000000 -1.10464203
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.60483115 0.00000000 0.00000000 4.19705034
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -2.06878502 0.00000000 0.00000000 -0.83518891
|
||
49 -0.00001562 0.02177365 -0.08831401 0.00001434 0.03916297
|
||
50 0.10564245 0.00000000 0.00001655 0.10197624 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00001562 0.02177365 0.08831401 -0.00001434 0.03916297
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00742497 0.00000000 0.00000000 -0.07066965
|
||
55 0.00011094 0.00933866 0.67136976 -0.00010899 -0.24359051
|
||
56 -0.75049333 0.00000000 -0.00012585 -0.77523102 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00011094 0.00933866 -0.67136976 0.00010899 -0.24359051
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.25025888 0.00000000 0.00000000 0.72192539
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00000133 -1.11037608 0.00642667 -0.00000104 -0.73783533
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00899407 0.00000000 -0.00000120 -0.00742087 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000133 -1.11037608 -0.00642667 0.00000104 -0.73783533
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -2.50344989 0.00000000 0.00000000 -1.61962043
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 -1.20596252 -1.00114625 0.51118335
|
||
2 0.00000000 0.00000000 0.09546115 -0.42366168 -0.53706797
|
||
3 0.00000000 0.00000000 4.14307654 5.14319548 -0.88416341
|
||
4 0.00000000 0.00000000 -0.26554141 -0.44297378 0.37170477
|
||
5 0.27832645 0.11953735 0.00000000 0.00000000 0.00000000
|
||
6 0.11953735 -0.27832645 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.02809342 0.16878830 0.32641864
|
||
8 -1.05006179 -0.45098699 0.00000000 0.00000000 0.00000000
|
||
9 -0.45098699 1.05006179 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -0.08733966 -0.66384022 -1.04134556
|
||
11 0.42218014 0.18132052 0.00000000 0.00000000 0.00000000
|
||
12 0.18132052 -0.42218014 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.00343145 1.14049565 1.16233285
|
||
14 0.00000000 0.00000000 -0.07353306 -0.03309022 0.09342266
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.09230403 -0.03964330 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.07353306 -0.03309022 0.09342266
|
||
18 -0.03964330 0.09230403 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.10855321 -0.13822659 -0.04452842
|
||
20 0.00000000 0.00000000 -1.40930975 -1.61875898 0.15663589
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.80121110 0.34410906 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -1.40930975 -1.61875898 0.15663589
|
||
24 0.34410906 -0.80121110 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -1.15378373 -0.50138722 1.59506527
|
||
26 0.41953702 0.18018534 0.00000000 0.00000000 0.00000000
|
||
27 0.08058133 -0.18762266 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.02567327 0.10548920 0.25067419
|
||
29 0.18762266 0.08058133 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.14688339 0.06308438 0.00000000 0.00000000 0.00000000
|
||
32 0.18018534 -0.41953702 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.02567327 0.10548920 0.25067419
|
||
34 0.06308438 -0.14688339 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00231869 0.21843324 0.39026119
|
||
36 0.00000000 0.00000000 -1.20596323 1.00114522 -0.51118321
|
||
37 0.00000000 0.00000000 0.09546082 0.42366179 0.53706794
|
||
38 0.00000000 0.00000000 4.14308056 -5.14319226 0.88416316
|
||
39 0.00000000 0.00000000 -0.26554182 0.44297360 -0.37170478
|
||
40 -0.27832646 -0.11953736 0.00000000 0.00000000 0.00000000
|
||
41 -0.11953736 0.27832646 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.02809355 0.16878829 0.32641869
|
||
43 1.05006187 0.45098702 0.00000000 0.00000000 0.00000000
|
||
44 0.45098702 -1.05006187 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.08734011 -0.66384016 -1.04134577
|
||
46 -0.42218016 -0.18132053 0.00000000 0.00000000 0.00000000
|
||
47 -0.18132053 0.42218016 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00343067 1.14049565 1.16233289
|
||
49 0.00000000 0.00000000 -0.07353309 0.03309017 -0.09342265
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.09230402 -0.03964330 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.07353309 0.03309017 -0.09342265
|
||
53 -0.03964330 0.09230402 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.10855332 0.13822650 0.04452841
|
||
55 0.00000000 0.00000000 -1.40931101 1.61875788 -0.15663581
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.80121108 0.34410906 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -1.40931101 1.61875788 -0.15663581
|
||
59 0.34410906 -0.80121108 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -1.15378422 0.50138634 -1.59506522
|
||
61 -0.41953705 -0.18018535 0.00000000 0.00000000 0.00000000
|
||
62 -0.08058134 0.18762267 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.02567334 0.10548917 0.25067423
|
||
64 -0.18762267 -0.08058134 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.14688341 -0.06308439 0.00000000 0.00000000 0.00000000
|
||
67 -0.18018535 0.41953705 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.02567334 0.10548917 0.25067423
|
||
69 -0.06308439 0.14688341 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.00231885 0.21843326 0.39026127
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.23494036
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.05219811
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.45840380
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01148645
|
||
5 0.20477579 2.79858460 -0.26573109 -3.03836655 0.00000000
|
||
6 2.79858460 -0.20477579 -3.03836655 0.26573109 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -2.86934696
|
||
8 -0.63527797 -8.68207700 0.83233682 9.51693051 0.00000000
|
||
9 -8.68207700 0.63527797 9.51693051 -0.83233682 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 8.89133871
|
||
11 0.06051107 0.82697933 -0.09399501 -1.07473800 0.00000000
|
||
12 0.82697933 -0.06051107 -1.07473800 0.09399501 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.94225813
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02148730
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00013947 -0.00190605 -0.00079435 -0.00908261 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.02148730
|
||
18 -0.00190605 0.00013947 -0.00908261 0.00079435 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.04134492
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.02246637
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00209036 0.02856803 -0.00100110 -0.01144660 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.02246637
|
||
24 0.02856803 -0.00209036 -0.01144660 0.00100110 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.21167351
|
||
26 0.30914973 4.22501940 -0.39422360 -4.50754851 0.00000000
|
||
27 1.88948612 -0.13825596 -2.01583698 0.17630215 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -1.90220000
|
||
29 0.13825596 1.88948612 -0.17630215 -2.01583698 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.13285987 1.81574004 -0.18156705 -2.07603578 0.00000000
|
||
32 4.22501940 -0.30914973 -4.50754851 0.39422360 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -1.90220000
|
||
34 1.81574004 -0.13285987 -2.07603578 0.18156705 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -4.26511386
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.23494027
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05219807
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.45840377
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01148656
|
||
40 0.20477588 2.79858590 0.26573099 3.03836538 0.00000000
|
||
41 2.79858590 -0.20477588 3.03836538 -0.26573099 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 2.86934769
|
||
43 -0.63527827 -8.68208105 -0.83233650 -9.51692686 0.00000000
|
||
44 -8.68208105 0.63527827 -9.51692686 0.83233650 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -8.89134100
|
||
46 0.06051110 0.82697980 0.09399498 1.07473767 0.00000000
|
||
47 0.82697980 -0.06051110 1.07473767 -0.09399498 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.94225842
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02148729
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00013947 0.00190604 -0.00079435 -0.00908262 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.02148729
|
||
53 0.00190604 -0.00013947 -0.00908262 0.00079435 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.04134489
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.02246639
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00209036 -0.02856803 -0.00100110 -0.01144659 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.02246639
|
||
59 -0.02856803 0.00209036 -0.01144659 0.00100110 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.21167343
|
||
61 0.30914987 4.22502131 0.39422344 4.50754672 0.00000000
|
||
62 1.88948697 -0.13825602 2.01583617 -0.17630208 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 1.90220045
|
||
64 0.13825602 1.88948697 0.17630208 2.01583617 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.13285994 1.81574091 0.18156699 2.07603502 0.00000000
|
||
67 4.22502131 -0.30914987 4.50754672 -0.39422344 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 1.90220045
|
||
69 1.81574091 -0.13285994 2.07603502 -0.18156699 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 4.26511492
|
||
36 37 38 39 40
|
||
1 -0.02207131 0.00000000 0.00000000 0.06512302 0.00000000
|
||
2 -0.08321601 0.00000000 0.00000000 0.06059642 0.00000000
|
||
3 -0.02149375 0.00000000 0.00000000 -0.52726536 0.00000000
|
||
4 -0.40357695 0.00000000 0.00000000 0.07015584 0.00000000
|
||
5 0.00000000 -0.05167097 -0.36939725 0.00000000 0.00000000
|
||
6 0.00000000 0.36939725 -0.05167097 0.00000000 0.00000000
|
||
7 -3.61244834 0.00000000 0.00000000 -0.57639458 0.00000000
|
||
8 0.00000000 0.15847095 1.13291332 0.00000000 0.00000000
|
||
9 0.00000000 -1.13291332 0.15847095 0.00000000 0.00000000
|
||
10 11.52951298 0.00000000 0.00000000 2.06592442 0.00000000
|
||
11 0.00000000 -0.01606855 -0.11487454 0.00000000 0.00000000
|
||
12 0.00000000 0.11487454 -0.01606855 0.00000000 0.00000000
|
||
13 -1.42625003 0.00000000 0.00000000 -0.30762881 0.00000000
|
||
14 0.02260197 0.00000000 0.00000000 0.04842795 0.01502342
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00001202
|
||
16 0.00000000 0.00422148 0.03017949 0.00000000 0.00000000
|
||
17 0.02260197 0.00000000 0.00000000 0.04842795 -0.01502342
|
||
18 0.00000000 -0.03017949 0.00422148 0.00000000 0.00000000
|
||
19 -0.08064898 0.00000000 0.00000000 -0.00907396 0.00000000
|
||
20 -0.03928890 0.00000000 0.00000000 0.16439380 0.01257758
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00001007
|
||
22 0.00000000 0.00682316 0.04877898 0.00000000 0.00000000
|
||
23 -0.03928890 0.00000000 0.00000000 0.16439380 -0.01257758
|
||
24 0.00000000 -0.04877898 0.00682316 0.00000000 0.00000000
|
||
25 0.38873319 0.00000000 0.00000000 0.19077908 0.00000000
|
||
26 0.00000000 -0.01430431 -0.10226192 0.00000000 0.00000000
|
||
27 0.00000000 0.04573292 -0.00639708 0.00000000 0.00000000
|
||
28 -2.31290782 0.00000000 0.00000000 0.05862744 -0.60910147
|
||
29 0.00000000 -0.00639708 -0.04573292 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00048744
|
||
31 0.00000000 -0.13734740 -0.98190049 0.00000000 0.00000000
|
||
32 0.00000000 0.10226192 -0.01430431 0.00000000 0.00000000
|
||
33 -2.31290782 0.00000000 0.00000000 0.05862744 0.60910147
|
||
34 0.00000000 0.98190049 -0.13734740 0.00000000 0.00000000
|
||
35 -5.47161120 0.00000000 0.00000000 -1.61602694 0.00000000
|
||
36 0.02207118 0.00000000 0.00000000 0.06512308 0.00000000
|
||
37 0.08321604 0.00000000 0.00000000 0.06059639 0.00000000
|
||
38 0.02149385 0.00000000 0.00000000 -0.52726533 0.00000000
|
||
39 0.40357698 0.00000000 0.00000000 0.07015584 0.00000000
|
||
40 0.00000000 -0.05167096 -0.36939718 0.00000000 0.00000000
|
||
41 0.00000000 0.36939718 -0.05167096 0.00000000 0.00000000
|
||
42 -3.61244780 0.00000000 0.00000000 0.57639439 0.00000000
|
||
43 0.00000000 0.15847091 1.13291310 0.00000000 0.00000000
|
||
44 0.00000000 -1.13291310 0.15847091 0.00000000 0.00000000
|
||
45 11.52951124 0.00000000 0.00000000 -2.06592379 0.00000000
|
||
46 0.00000000 -0.01606855 -0.11487453 0.00000000 0.00000000
|
||
47 0.00000000 0.11487453 -0.01606855 0.00000000 0.00000000
|
||
48 -1.42624986 0.00000000 0.00000000 0.30762872 0.00000000
|
||
49 -0.02260198 0.00000000 0.00000000 0.04842796 0.01502340
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00001202
|
||
51 0.00000000 -0.00422148 -0.03017947 0.00000000 0.00000000
|
||
52 -0.02260198 0.00000000 0.00000000 0.04842796 -0.01502340
|
||
53 0.00000000 0.03017947 -0.00422148 0.00000000 0.00000000
|
||
54 0.08064900 0.00000000 0.00000000 -0.00907397 0.00000000
|
||
55 0.03928891 0.00000000 0.00000000 0.16439378 0.01257758
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00001007
|
||
57 0.00000000 -0.00682316 -0.04877898 0.00000000 0.00000000
|
||
58 0.03928891 0.00000000 0.00000000 0.16439378 -0.01257758
|
||
59 0.00000000 0.04877898 -0.00682316 0.00000000 0.00000000
|
||
60 -0.38873322 0.00000000 0.00000000 0.19077905 0.00000000
|
||
61 0.00000000 -0.01430429 -0.10226176 0.00000000 0.00000000
|
||
62 0.00000000 0.04573285 -0.00639707 0.00000000 0.00000000
|
||
63 -2.31290743 0.00000000 0.00000000 -0.05862760 0.60910180
|
||
64 0.00000000 -0.00639707 -0.04573285 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00048744
|
||
66 0.00000000 -0.13734741 -0.98190054 0.00000000 0.00000000
|
||
67 0.00000000 0.10226176 -0.01430429 0.00000000 0.00000000
|
||
68 -2.31290743 0.00000000 0.00000000 -0.05862760 -0.60910180
|
||
69 0.00000000 0.98190054 -0.13734741 0.00000000 0.00000000
|
||
70 -5.47161036 0.00000000 0.00000000 1.61602670 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00001041 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 -0.01734755 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00001041 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000872 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 -0.01452333 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00000872 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.35452933 0.43194407 -0.55665974 0.05351216
|
||
27 0.00000000 -0.57951378 0.47565101 0.07179410 0.74683741
|
||
28 -0.00042213 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -0.47565101 -0.57951378 0.74683741 -0.07179410
|
||
30 0.70332980 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.43194407 -0.35452933 -0.05351216 -0.55665974
|
||
33 0.00042213 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00001041 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 -0.01734753 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00001041 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000872 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 -0.01452334 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00000872 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.35453181 0.43194708 0.55665586 -0.05351179
|
||
62 0.00000000 -0.57951782 0.47565433 -0.07179360 -0.74683221
|
||
63 0.00042213 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -0.47565433 -0.57951782 -0.74683221 0.07179360
|
||
65 -0.70333018 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.43194708 -0.35453181 0.05351179 0.55665586
|
||
68 -0.00042213 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -1.90462753
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.55972762
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 1.04753383
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.38321833
|
||
5 0.00000000 0.00000000 -0.25499127 -0.04232850 0.00000000
|
||
6 0.00000000 0.00000000 -0.04232850 0.25499127 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.46330697
|
||
8 0.00000000 0.00000000 0.70730401 0.11741234 0.00000000
|
||
9 0.00000000 0.00000000 0.11741234 -0.70730401 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 4.56535303
|
||
11 0.00000000 0.00000000 -0.02133256 -0.00354120 0.00000000
|
||
12 0.00000000 0.00000000 -0.00354120 0.02133256 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.47760153
|
||
14 -0.02130705 0.00002480 0.00000000 0.00000000 -0.15379049
|
||
15 -0.00002863 -0.02460326 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.11947781 0.01983330 0.00000000
|
||
17 0.02130705 -0.00002480 0.00000000 0.00000000 -0.15379049
|
||
18 0.00000000 0.00000000 0.01983330 -0.11947781 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.29387757
|
||
20 -0.00859601 0.00001000 0.00000000 0.00000000 -0.04226923
|
||
21 -0.00001155 -0.00992581 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.05697123 0.00945721 0.00000000
|
||
23 0.00859601 -0.00001000 0.00000000 0.00000000 -0.04226923
|
||
24 0.00000000 0.00000000 0.00945721 -0.05697123 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.21487188
|
||
26 0.00000000 0.00000000 -0.75955126 -0.12608537 0.00000000
|
||
27 0.00000000 0.00000000 -0.05638709 0.33968165 0.00000000
|
||
28 -0.61500809 0.00071573 0.00000000 0.00000000 -1.35362701
|
||
29 0.00000000 0.00000000 -0.33968165 -0.05638709 0.00000000
|
||
30 -0.00082645 -0.71015017 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.62181973 0.10322196 0.00000000
|
||
32 0.00000000 0.00000000 -0.12608537 0.75955126 0.00000000
|
||
33 0.61500809 -0.00071573 0.00000000 0.00000000 -1.35362701
|
||
34 0.00000000 0.00000000 0.10322196 -0.62181973 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -1.35968515
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 1.90462759
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.55972763
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.04753384
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.38321835
|
||
40 0.00000000 0.00000000 0.25499130 0.04232851 0.00000000
|
||
41 0.00000000 0.00000000 0.04232851 -0.25499130 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -1.46330703
|
||
43 0.00000000 0.00000000 -0.70730411 -0.11741236 0.00000000
|
||
44 0.00000000 0.00000000 -0.11741236 0.70730411 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 4.56535322
|
||
46 0.00000000 0.00000000 0.02133257 0.00354120 0.00000000
|
||
47 0.00000000 0.00000000 0.00354120 -0.02133257 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.47760157
|
||
49 0.02130707 -0.00002480 0.00000000 0.00000000 0.15379052
|
||
50 0.00002863 0.02460328 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.11947785 0.01983330 0.00000000
|
||
52 -0.02130707 0.00002480 0.00000000 0.00000000 0.15379052
|
||
53 0.00000000 0.00000000 0.01983330 -0.11947785 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.29387764
|
||
55 0.00859600 -0.00001000 0.00000000 0.00000000 0.04226920
|
||
56 0.00001155 0.00992581 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.05697122 0.00945721 0.00000000
|
||
58 -0.00859600 0.00001000 0.00000000 0.00000000 0.04226920
|
||
59 0.00000000 0.00000000 0.00945721 -0.05697122 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.21487184
|
||
61 0.00000000 0.00000000 0.75955126 0.12608537 0.00000000
|
||
62 0.00000000 0.00000000 0.05638709 -0.33968165 0.00000000
|
||
63 -0.61500776 0.00071573 0.00000000 0.00000000 -1.35362701
|
||
64 0.00000000 0.00000000 0.33968165 0.05638709 0.00000000
|
||
65 -0.00082645 -0.71014979 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.62181961 -0.10322194 0.00000000
|
||
67 0.00000000 0.00000000 0.12608537 -0.75955126 0.00000000
|
||
68 0.61500776 -0.00071573 0.00000000 0.00000000 -1.35362701
|
||
69 0.00000000 0.00000000 -0.10322194 0.62181961 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -1.35968527
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00738221 -0.03379188 0.00000000 0.00000000 0.00000000
|
||
6 0.03379188 0.00738221 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.02908534 0.13313735 0.00000000 0.00000000 0.00000000
|
||
9 -0.13313735 -0.02908534 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -0.00351214 0.01607672 0.00000000 0.00000000 0.00000000
|
||
12 -0.01607672 -0.00351214 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.74413064 -0.03726131 0.74789861
|
||
15 0.00000000 0.00000000 0.04302565 -0.85924805 0.10900910
|
||
16 -0.18190832 0.83268046 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.74413064 0.03726131 -0.74789861
|
||
18 -0.83268046 -0.18190832 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.35084001 0.01756783 -0.37842207
|
||
21 0.00000000 0.00000000 -0.02028558 0.40511515 -0.05515647
|
||
22 0.08028254 -0.36749118 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.35084001 -0.01756783 0.37842207
|
||
24 0.36749118 0.08028254 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.02241471 -0.10260274 0.00000000 0.00000000 0.00000000
|
||
27 0.04588534 0.01002416 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.02058544 -0.00103079 -0.02599069
|
||
29 0.01002416 -0.04588534 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00119025 -0.02377002 -0.00378824
|
||
31 -0.00608190 0.02783973 0.00000000 0.00000000 0.00000000
|
||
32 0.10260274 0.02241471 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.02058544 0.00103079 0.02599069
|
||
34 -0.02783973 -0.00608190 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 0.00738223 -0.03379194 0.00000000 0.00000000 0.00000000
|
||
41 0.03379194 0.00738223 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -0.02908539 0.13313760 0.00000000 0.00000000 0.00000000
|
||
44 -0.13313760 -0.02908539 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.00351212 0.01607664 0.00000000 0.00000000 0.00000000
|
||
47 -0.01607664 -0.00351212 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.74413204 -0.03726138 -0.74789724
|
||
50 0.00000000 0.00000000 0.04302573 -0.85924967 -0.10900890
|
||
51 0.18190839 -0.83268079 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.74413204 0.03726138 0.74789724
|
||
53 0.83268079 0.18190839 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.35084072 0.01756786 0.37842143
|
||
56 0.00000000 0.00000000 -0.02028562 0.40511597 0.05515638
|
||
57 -0.08028259 0.36749141 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.35084072 -0.01756786 -0.37842143
|
||
59 -0.36749141 -0.08028259 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.02241472 -0.10260280 0.00000000 0.00000000 0.00000000
|
||
62 0.04588537 0.01002417 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.02058538 0.00103078 -0.02599073
|
||
64 0.01002417 -0.04588537 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 -0.00119025 0.02376995 -0.00378825
|
||
66 -0.00608187 0.02783958 0.00000000 0.00000000 0.00000000
|
||
67 0.10260280 0.02241472 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.02058538 -0.00103078 0.02599073
|
||
69 -0.02783958 -0.00608187 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 -0.54268452 0.00000000 0.00000000 4.51595014
|
||
2 0.00000000 0.18912215 0.00000000 0.00000000 -0.65145090
|
||
3 0.00000000 0.43929322 0.00000000 0.00000000 -4.15734282
|
||
4 0.00000000 0.16744453 0.00000000 0.00000000 -1.12729385
|
||
5 0.00000000 0.00000000 -0.05280450 -0.01909824 0.00000000
|
||
6 0.00000000 0.00000000 0.01909824 -0.05280450 0.00000000
|
||
7 0.00000000 0.31455402 0.00000000 0.00000000 0.53561851
|
||
8 0.00000000 0.00000000 0.22447055 0.08118611 0.00000000
|
||
9 0.00000000 0.00000000 -0.08118611 0.22447055 0.00000000
|
||
10 0.00000000 -1.59358908 0.00000000 0.00000000 -1.55944407
|
||
11 0.00000000 0.00000000 -0.15735945 -0.05691349 0.00000000
|
||
12 0.00000000 0.00000000 0.05691349 -0.15735945 0.00000000
|
||
13 0.00000000 0.21438152 0.00000000 0.00000000 -0.73818314
|
||
14 0.09440465 0.40563206 0.00000000 0.00000000 -0.58459807
|
||
15 -0.86359892 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.84169733 0.30442361 0.00000000
|
||
17 -0.09440465 0.40563206 0.00000000 0.00000000 -0.58459807
|
||
18 0.00000000 0.00000000 -0.30442361 0.84169733 0.00000000
|
||
19 0.00000000 -0.90603509 0.00000000 0.00000000 0.71948654
|
||
20 -0.04776691 -0.32597065 0.00000000 0.00000000 0.82912511
|
||
21 0.43696417 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.54203429 -0.19604201 0.00000000
|
||
23 0.04776691 -0.32597065 0.00000000 0.00000000 0.82912511
|
||
24 0.00000000 0.00000000 0.19604201 -0.54203429 0.00000000
|
||
25 0.00000000 0.34898523 0.00000000 0.00000000 -0.67245226
|
||
26 0.00000000 0.00000000 0.01273615 0.00460639 0.00000000
|
||
27 0.00000000 0.00000000 -0.00206004 0.00569578 0.00000000
|
||
28 -0.00328071 0.32437449 0.00000000 0.00000000 0.55650170
|
||
29 0.00000000 0.00000000 0.00569578 0.00206004 0.00000000
|
||
30 0.03001146 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.19860668 -0.07183171 0.00000000
|
||
32 0.00000000 0.00000000 -0.00460639 0.01273615 0.00000000
|
||
33 0.00328071 0.32437449 0.00000000 0.00000000 0.55650170
|
||
34 0.00000000 0.00000000 0.07183171 -0.19860668 0.00000000
|
||
35 0.00000000 0.78785343 0.00000000 0.00000000 0.41001535
|
||
36 0.00000000 -0.54268523 0.00000000 0.00000000 -4.51595245
|
||
37 0.00000000 0.18912226 0.00000000 0.00000000 0.65145138
|
||
38 0.00000000 0.43929389 0.00000000 0.00000000 4.15734434
|
||
39 0.00000000 0.16744471 0.00000000 0.00000000 1.12729446
|
||
40 0.00000000 0.00000000 0.05280453 0.01909825 0.00000000
|
||
41 0.00000000 0.00000000 -0.01909825 0.05280453 0.00000000
|
||
42 0.00000000 -0.31455393 0.00000000 0.00000000 0.53561854
|
||
43 0.00000000 0.00000000 -0.22447067 -0.08118616 0.00000000
|
||
44 0.00000000 0.00000000 0.08118616 -0.22447067 0.00000000
|
||
45 0.00000000 1.59358894 0.00000000 0.00000000 -1.55944429
|
||
46 0.00000000 0.00000000 0.15735947 0.05691350 0.00000000
|
||
47 0.00000000 0.00000000 -0.05691350 0.15735947 0.00000000
|
||
48 0.00000000 -0.21438167 0.00000000 0.00000000 -0.73818311
|
||
49 -0.09440447 0.40563214 0.00000000 0.00000000 0.58459811
|
||
50 0.86359734 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.84169703 0.30442350 0.00000000
|
||
52 0.09440447 0.40563214 0.00000000 0.00000000 0.58459811
|
||
53 0.00000000 0.00000000 -0.30442350 0.84169703 0.00000000
|
||
54 0.00000000 -0.90603522 0.00000000 0.00000000 -0.71948628
|
||
55 0.04776682 -0.32597079 0.00000000 0.00000000 -0.82912522
|
||
56 -0.43696343 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.54203415 -0.19604196 0.00000000
|
||
58 -0.04776682 -0.32597079 0.00000000 0.00000000 -0.82912522
|
||
59 0.00000000 0.00000000 0.19604196 -0.54203415 0.00000000
|
||
60 0.00000000 0.34898539 0.00000000 0.00000000 0.67245205
|
||
61 0.00000000 0.00000000 -0.01273610 -0.00460637 0.00000000
|
||
62 0.00000000 0.00000000 0.00206003 -0.00569576 0.00000000
|
||
63 -0.00328072 -0.32437440 0.00000000 0.00000000 0.55650175
|
||
64 0.00000000 0.00000000 -0.00569576 -0.00206003 0.00000000
|
||
65 0.03001151 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.19860673 0.07183173 0.00000000
|
||
67 0.00000000 0.00000000 0.00460637 -0.01273610 0.00000000
|
||
68 0.00328072 -0.32437440 0.00000000 0.00000000 0.55650175
|
||
69 0.00000000 0.00000000 -0.07183173 0.19860673 0.00000000
|
||
70 0.00000000 -0.78785350 0.00000000 0.00000000 0.41001545
|
||
61 62 63 64 65
|
||
1 9.89377821 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -2.17866763 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -6.55079499 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -2.64604610 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.06729412 -0.92660099 0.11322864 -1.07068860
|
||
6 0.00000000 0.92660099 0.06729412 1.07068860 0.11322864
|
||
7 0.30620622 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -0.45446599 6.25773295 -0.71305611 6.74264978
|
||
9 0.00000000 -6.25773295 -0.45446599 -6.74264978 -0.71305611
|
||
10 -1.92809562 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.03179736 -0.43783118 0.05802634 -0.54869631
|
||
12 0.00000000 0.43783118 0.03179736 0.54869631 0.05802634
|
||
13 0.15331015 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.43409013 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00024466 -0.00336877 0.00021913 -0.00207208
|
||
17 -0.43409013 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00336877 0.00024466 0.00207208 0.00021913
|
||
19 -0.36020843 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.67456021 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00031576 -0.00434787 -0.00078505 0.00742344
|
||
23 0.67456021 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00434787 0.00031576 -0.00742344 -0.00078505
|
||
25 0.61278322 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.25492187 -3.51012614 0.39770468 -3.76069048
|
||
27 0.00000000 1.56977613 0.11400452 1.68183191 0.17785894
|
||
28 0.51367774 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.11400452 -1.56977613 0.17785894 -1.68183191
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.11661242 -1.60568529 0.17272640 -1.63329868
|
||
32 0.00000000 3.51012614 0.25492187 3.76069048 0.39770468
|
||
33 0.51367774 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 1.60568529 0.11661242 1.63329868 0.17272640
|
||
35 1.04102179 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 9.89378287 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -2.17866874 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -6.55079768 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -2.64604723 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.06729461 -0.92660768 -0.11322804 1.07068292
|
||
41 0.00000000 0.92660768 0.06729461 -1.07068292 -0.11322804
|
||
42 -0.30620630 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.45446904 6.25777494 0.71305204 -6.74261129
|
||
44 0.00000000 -6.25777494 -0.45446904 6.74261129 0.71305204
|
||
45 1.92809733 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.03179761 -0.43783460 -0.05802605 0.54869362
|
||
47 0.00000000 0.43783460 0.03179761 -0.54869362 -0.05802605
|
||
48 -0.15331074 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.43409015 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00024466 0.00336880 0.00021913 -0.00207207
|
||
52 -0.43409015 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00336880 -0.00024466 0.00207207 0.00021913
|
||
54 -0.36020910 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.67456029 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00031576 0.00434781 -0.00078505 0.00742347
|
||
58 0.67456029 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00434781 -0.00031576 -0.00742347 -0.00078505
|
||
60 0.61278409 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.25492357 -3.51014955 -0.39770239 3.76066888
|
||
62 0.00000000 1.56978660 0.11400528 -1.68182225 -0.17785792
|
||
63 -0.51367806 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.11400528 -1.56978660 -0.17785792 1.68182225
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.11661315 -1.60569545 -0.17272535 1.63328880
|
||
67 0.00000000 3.51014955 0.25492357 -3.76066888 -0.39770239
|
||
68 -0.51367806 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 1.60569545 0.11661315 -1.63328880 -0.17272535
|
||
70 -1.04102304 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -2.95079306 2.54240113 -8.23351722 -54.83003030 -55.63164637
|
||
2 0.69423019 -0.46604769 1.80029529 26.55590646 26.82424339
|
||
3 1.91601650 -1.56244112 5.16774537 32.16235097 33.18786997
|
||
4 0.56349849 -0.70355269 2.19538058 15.51918837 15.44633081
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -1.31046880 -1.06979002 1.19409632 0.07849048 0.46058810
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 7.44562881 6.62282994 -4.78810873 -0.37334082 -1.56273290
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.75415381 -0.50061835 0.06624426 -0.00705002 0.19447198
|
||
14 0.05835727 -0.08944709 0.25194112 -3.55271989 -3.57455455
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.05835727 -0.08944709 0.25194112 -3.55271989 -3.57455455
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.17352248 -0.28389392 0.82675018 -3.51830448 -3.52185940
|
||
20 -0.17443719 0.12486449 -0.31282985 -3.31217109 -3.38644448
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.17443719 0.12486449 -0.31282985 -3.31217109 -3.38644448
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.14986218 0.15150947 -1.26352017 -3.23871191 -3.66852474
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -1.81673606 -1.64129986 1.28094031 0.07135861 0.38387046
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -1.81673606 -1.64129986 1.28094031 0.07135861 0.38387046
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -3.94758102 -3.71585224 2.04031444 0.25088198 0.57876744
|
||
36 2.95078565 2.54243937 8.23350112 -54.83004663 55.63163028
|
||
37 -0.69422858 -0.46605612 -1.80029218 26.55591433 -26.82423560
|
||
38 -1.91601167 -1.56246510 -5.16773528 32.16236072 -33.18786053
|
||
39 -0.56349649 -0.70356276 -2.19537616 15.51919290 -15.44632626
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -1.31046933 1.06979464 1.19409170 -0.07849061 0.46058807
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 7.44563186 -6.62284701 -4.78808018 0.37334125 -1.56273277
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.75415404 0.50061816 0.06624211 0.00704996 0.19447198
|
||
49 -0.05835699 -0.08944821 -0.25194051 -3.55272094 3.57455350
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.05835699 -0.08944821 -0.25194051 -3.55272094 3.57455350
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.17352206 -0.28389775 -0.82674873 -3.51830552 3.52185837
|
||
55 0.17443672 0.12486595 0.31282898 -3.31217208 3.38644350
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.17443672 0.12486595 0.31282898 -3.31217208 3.38644350
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.14986170 0.15151526 1.26351920 -3.23871298 3.66852379
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -1.81673679 1.64130453 1.28093325 -0.07135871 0.38387043
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -1.81673679 1.64130453 1.28093325 -0.07135871 0.38387043
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -3.94758275 3.71585902 2.04029841 -0.25088214 0.57876736
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.51812656 0.52425483 -0.03498341 0.14178330 0.00000000
|
||
2 -0.00085890 0.04423221 -0.25397643 -0.28354163 0.00000000
|
||
3 -0.44247952 -0.73499479 2.07130908 2.14162861 0.00000000
|
||
4 0.40343611 1.22786767 -1.15670879 -1.89198941 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.40522100
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.32197560
|
||
7 -0.00267998 0.03619003 0.07616030 -0.11058218 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.47228786
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.16983269
|
||
10 0.01491010 -0.13847207 -0.27544411 0.40277004 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.76184348
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.60533638
|
||
13 0.00674174 0.05975197 0.13618408 -0.19689963 0.00000000
|
||
14 0.00522090 0.00727393 -0.01815214 -0.01521054 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00073956
|
||
17 0.00522090 0.00727393 -0.01815214 -0.01521054 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00058763
|
||
19 0.00489074 0.00796802 -0.01600842 -0.01778295 0.00000000
|
||
20 0.04106232 0.07681847 -0.22071945 -0.22690507 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00448210
|
||
23 0.04106232 0.07681847 -0.22071945 -0.22690507 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00356133
|
||
25 0.04658904 0.07108575 -0.24521436 -0.21375455 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.59294142
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.21069674
|
||
28 -0.00199576 0.02495449 0.04741674 -0.07371929 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.26517146
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.26199153
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.47113222
|
||
33 -0.00199576 0.02495449 0.04741674 -0.07371929 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.20817006
|
||
35 -0.00430993 0.05362785 0.10746335 -0.15904871 0.00000000
|
||
36 0.51812674 -0.52425499 -0.03498339 -0.14178345 0.00000000
|
||
37 -0.00085891 -0.04423217 -0.25397651 0.28354137 0.00000000
|
||
38 -0.44247928 0.73499429 2.07131023 -2.14162705 0.00000000
|
||
39 0.40343572 -1.22786723 -1.15671026 1.89198883 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.40522088
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.32197551
|
||
42 0.00267998 0.03619015 -0.07616023 -0.11058224 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.47228741
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.16983232
|
||
45 -0.01491010 -0.13847250 0.27544384 0.40277028 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.76184328
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.60533622
|
||
48 -0.00674180 0.05975218 -0.13618403 -0.19689966 0.00000000
|
||
49 0.00522090 -0.00727392 -0.01815215 0.01521053 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00073956
|
||
52 0.00522090 -0.00727392 -0.01815215 0.01521053 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00058763
|
||
54 0.00489073 -0.00796801 -0.01600843 0.01778294 0.00000000
|
||
55 0.04106230 -0.07681842 -0.22071957 0.22690490 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00448208
|
||
58 0.04106230 -0.07681842 -0.22071957 0.22690490 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00356132
|
||
60 0.04658902 -0.07108568 -0.24521447 0.21375437 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.59294124
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.21069667
|
||
63 0.00199576 0.02495457 -0.04741669 -0.07371933 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.26517139
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.26199145
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.47113208
|
||
68 0.00199576 0.02495457 -0.04741669 -0.07371933 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.20817000
|
||
70 0.00430993 0.05362802 -0.10746325 -0.15904880 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.04448600 0.00000000 0.00000000 0.36536022
|
||
2 0.00000000 -0.09824253 0.00000000 0.00000000 -0.11973889
|
||
3 0.00000000 0.88653724 0.00000000 0.00000000 0.29300192
|
||
4 0.00000000 -0.33169073 0.00000000 0.00000000 0.86224549
|
||
5 -0.32197560 0.00000000 -0.01890307 -0.60317124 0.00000000
|
||
6 0.40522100 0.00000000 -0.60317124 0.01890307 0.00000000
|
||
7 0.00000000 -0.51007789 0.00000000 0.00000000 0.78120284
|
||
8 1.16983269 0.00000000 0.06907877 2.20420912 0.00000000
|
||
9 -1.47228786 0.00000000 2.20420912 -0.06907877 0.00000000
|
||
10 0.00000000 1.86490494 0.00000000 0.00000000 -2.88404138
|
||
11 -0.60533638 0.00000000 -0.03986141 -1.27192296 0.00000000
|
||
12 0.76184348 0.00000000 -1.27192296 0.03986141 0.00000000
|
||
13 0.00000000 -0.99378430 0.00000000 0.00000000 2.22233048
|
||
14 0.00000000 -0.00490531 0.00000000 0.00000000 0.00904008
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00058763 0.00000000 -0.00001536 -0.00048996 0.00000000
|
||
17 0.00000000 -0.00490531 0.00000000 0.00000000 0.00904008
|
||
18 0.00073956 0.00000000 -0.00048996 0.00001536 0.00000000
|
||
19 0.00000000 -0.00640143 0.00000000 0.00000000 0.00240486
|
||
20 0.00000000 -0.09521454 0.00000000 0.00000000 -0.02518618
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00356133 0.00000000 0.00002345 0.00074837 0.00000000
|
||
23 0.00000000 -0.09521454 0.00000000 0.00000000 -0.02518618
|
||
24 -0.00448210 0.00000000 0.00074837 -0.00002345 0.00000000
|
||
25 0.00000000 -0.05528959 0.00000000 0.00000000 0.05029905
|
||
26 -0.47113222 0.00000000 -0.02740674 -0.87451164 0.00000000
|
||
27 0.26517146 0.00000000 -0.39109349 0.01225667 0.00000000
|
||
28 0.00000000 -0.32692762 0.00000000 0.00000000 0.49943451
|
||
29 -0.21069674 0.00000000 -0.01225667 -0.39109349 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.20817006 0.00000000 -0.01240196 -0.39572949 0.00000000
|
||
32 0.59294142 0.00000000 -0.87451164 0.02740674 0.00000000
|
||
33 0.00000000 -0.32692762 0.00000000 0.00000000 0.49943451
|
||
34 0.26199153 0.00000000 -0.39572949 0.01240196 0.00000000
|
||
35 0.00000000 -0.74192329 0.00000000 0.00000000 1.12534119
|
||
36 0.00000000 -0.04448577 0.00000000 0.00000000 -0.36536021
|
||
37 0.00000000 -0.09824254 0.00000000 0.00000000 0.11973883
|
||
38 0.00000000 0.88653726 0.00000000 0.00000000 -0.29300154
|
||
39 0.00000000 -0.33169048 0.00000000 0.00000000 -0.86224565
|
||
40 -0.32197551 0.00000000 0.01890308 0.60317128 0.00000000
|
||
41 0.40522088 0.00000000 0.60317128 -0.01890308 0.00000000
|
||
42 0.00000000 0.51007767 0.00000000 0.00000000 0.78120291
|
||
43 1.16983232 0.00000000 -0.06907878 -2.20420926 0.00000000
|
||
44 -1.47228741 0.00000000 -2.20420926 0.06907878 0.00000000
|
||
45 0.00000000 -1.86490409 0.00000000 0.00000000 -2.88404158
|
||
46 -0.60533622 0.00000000 0.03986141 1.27192309 0.00000000
|
||
47 0.76184328 0.00000000 1.27192309 -0.03986141 0.00000000
|
||
48 0.00000000 0.99378374 0.00000000 0.00000000 2.22233066
|
||
49 0.00000000 -0.00490531 0.00000000 0.00000000 -0.00904008
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00058763 0.00000000 -0.00001536 -0.00048996 0.00000000
|
||
52 0.00000000 -0.00490531 0.00000000 0.00000000 -0.00904008
|
||
53 -0.00073956 0.00000000 -0.00048996 0.00001536 0.00000000
|
||
54 0.00000000 -0.00640142 0.00000000 0.00000000 -0.00240485
|
||
55 0.00000000 -0.09521454 0.00000000 0.00000000 0.02518616
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00356132 0.00000000 0.00002345 0.00074834 0.00000000
|
||
58 0.00000000 -0.09521454 0.00000000 0.00000000 0.02518616
|
||
59 0.00448208 0.00000000 0.00074834 -0.00002345 0.00000000
|
||
60 0.00000000 -0.05528959 0.00000000 0.00000000 -0.05029911
|
||
61 -0.47113208 0.00000000 0.02740674 0.87451170 0.00000000
|
||
62 0.26517139 0.00000000 0.39109352 -0.01225667 0.00000000
|
||
63 0.00000000 0.32692748 0.00000000 0.00000000 0.49943455
|
||
64 -0.21069667 0.00000000 0.01225667 0.39109352 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.20817000 0.00000000 0.01240196 0.39572952 0.00000000
|
||
67 0.59294124 0.00000000 0.87451170 -0.02740674 0.00000000
|
||
68 0.00000000 0.32692748 0.00000000 0.00000000 0.49943455
|
||
69 0.26199145 0.00000000 0.39572952 -0.01240196 0.00000000
|
||
70 0.00000000 0.74192296 0.00000000 0.00000000 1.12534128
|
||
11 12 13 14 15
|
||
1 2.08930608 -2.01277377 0.21757561 0.00000000 0.00000000
|
||
2 0.92526980 -1.17263888 0.04845848 0.00000000 0.00000000
|
||
3 -4.63242576 5.56478037 -0.22291486 0.00000000 0.00000000
|
||
4 0.30208918 -0.62409471 -0.04369001 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.06400178 -1.35689434
|
||
6 0.00000000 0.00000000 0.00000000 -1.35689434 0.06400178
|
||
7 -0.11641146 0.15682042 1.33335166 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.24031546 5.09490021
|
||
9 0.00000000 0.00000000 0.00000000 5.09490021 -0.24031546
|
||
10 0.44306125 -0.61503481 -5.07262220 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.04409332 -0.93481736
|
||
12 0.00000000 0.00000000 0.00000000 -0.93481736 0.04409332
|
||
13 -0.02378147 0.77357061 1.02488457 0.00000000 0.00000000
|
||
14 0.04675355 -0.03704667 -0.01312059 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00281023 -0.05957943
|
||
17 0.04675355 -0.03704667 -0.01312059 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.05957943 0.00281023
|
||
19 0.03677615 -0.04880502 0.01656015 0.00000000 0.00000000
|
||
20 0.68527965 -0.80518328 0.09708788 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.01989637 0.42182063
|
||
23 0.68527965 -0.80518328 0.09708788 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.42182063 -0.01989637
|
||
25 0.80765380 -0.70628406 -0.28208417 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.09499906 -2.01406417
|
||
27 0.00000000 0.00000000 0.00000000 -0.90071688 0.04248487
|
||
28 -0.07357368 0.09165695 0.86556090 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.04248487 -0.90071688
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.04132109 -0.87604356
|
||
32 0.00000000 0.00000000 0.00000000 -2.01406417 0.09499906
|
||
33 -0.07357368 0.09165695 0.86556090 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.87604356 0.04132109
|
||
35 -0.15813902 0.23213633 1.95908773 0.00000000 0.00000000
|
||
36 2.08930958 2.01277008 0.21757576 0.00000000 0.00000000
|
||
37 0.92527188 1.17263724 0.04845852 0.00000000 0.00000000
|
||
38 -4.63243558 -5.56477219 -0.22291500 0.00000000 0.00000000
|
||
39 0.30209034 0.62409421 -0.04369000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.06400182 -1.35689518
|
||
41 0.00000000 0.00000000 0.00000000 -1.35689518 0.06400182
|
||
42 0.11641180 0.15682025 -1.33335170 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.24031561 5.09490345
|
||
44 0.00000000 0.00000000 0.00000000 5.09490345 -0.24031561
|
||
45 -0.44306262 -0.61503420 5.07262238 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.04409335 -0.93481809
|
||
47 0.00000000 0.00000000 0.00000000 -0.93481809 0.04409335
|
||
48 0.02378295 0.77357061 -1.02488470 0.00000000 0.00000000
|
||
49 0.04675361 0.03704659 -0.01312059 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00281023 0.05957943
|
||
52 0.04675361 0.03704659 -0.01312059 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.05957943 -0.00281023
|
||
54 0.03677623 0.04880495 0.01656015 0.00000000 0.00000000
|
||
55 0.68528102 0.80518203 0.09708790 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.01989637 -0.42182071
|
||
58 0.68528102 0.80518203 0.09708790 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.42182071 0.01989637
|
||
60 0.80765498 0.70628258 -0.28208422 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.09499912 -2.01406541
|
||
62 0.00000000 0.00000000 0.00000000 -0.90071743 0.04248490
|
||
63 0.07357388 0.09165684 -0.86556093 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.04248490 -0.90071743
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.04132111 -0.87604412
|
||
67 0.00000000 0.00000000 0.00000000 -2.01406541 0.09499912
|
||
68 0.07357388 0.09165684 -0.86556093 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.87604412 0.04132111
|
||
70 0.15813952 0.23213610 -1.95908777 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00404556 -0.88769608 -0.17667417 1.63395886 0.00000000
|
||
6 0.88769608 0.00404556 -1.63395886 -0.17667417 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.01533004 3.36379113 0.66998678 -6.19632648 0.00000000
|
||
9 -3.36379113 -0.01533004 6.19632648 0.66998678 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00233804 -0.51302508 -0.13845248 1.28046822 0.00000000
|
||
12 0.51302508 0.00233804 -1.28046822 -0.13845248 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09355737
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019795
|
||
16 -0.00036381 0.07982866 -0.00058323 0.00539400 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09355737
|
||
18 -0.07982866 -0.00036381 -0.00539400 -0.00058323 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.65091201
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00137723
|
||
22 0.00254862 -0.55923057 0.00330789 -0.03059277 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.65091201
|
||
24 0.55923057 0.00254862 0.03059277 0.00330789 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00597461 -1.31097740 -0.25935033 2.39858366 0.00000000
|
||
27 0.58628692 0.00267193 -1.07267922 -0.11598499 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00791608
|
||
29 0.00267193 -0.58628692 -0.11598499 1.07267922 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00001675
|
||
31 0.00270198 -0.59288177 -0.11757208 1.08735724 0.00000000
|
||
32 1.31097740 0.00597461 -2.39858366 -0.25935033 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00791608
|
||
34 0.59288177 0.00270198 -1.08735724 -0.11757208 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 0.00404556 -0.88769573 0.17667409 -1.63395817 0.00000000
|
||
41 0.88769573 0.00404556 1.63395817 0.17667409 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -0.01533003 3.36378988 -0.66998650 6.19632396 0.00000000
|
||
44 -3.36378988 -0.01533003 -6.19632396 -0.66998650 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00233804 -0.51302481 0.13845244 -1.28046780 0.00000000
|
||
47 0.51302481 0.00233804 1.28046780 0.13845244 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.09355738
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019795
|
||
51 0.00036381 -0.07982865 -0.00058323 0.00539395 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.09355738
|
||
53 0.07982865 0.00036381 -0.00539395 -0.00058323 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.65091216
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00137723
|
||
57 -0.00254862 0.55923053 0.00330785 -0.03059245 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.65091216
|
||
59 -0.55923053 -0.00254862 0.03059245 0.00330785 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00597461 -1.31097689 0.25935022 -2.39858263 0.00000000
|
||
62 0.58628669 0.00267192 1.07267876 0.11598494 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.00791609
|
||
64 0.00267192 -0.58628669 0.11598494 -1.07267876 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001675
|
||
66 0.00270198 -0.59288155 0.11757203 -1.08735680 0.00000000
|
||
67 1.31097689 0.00597461 2.39858263 0.25935022 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00791609
|
||
69 0.59288155 0.00270198 1.08735680 0.11757203 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 0.00000000 0.26764854 -0.16175325
|
||
2 0.00000000 0.00000000 0.00000000 -0.14450818 -0.06414643
|
||
3 0.00000000 0.00000000 0.00000000 -0.06609312 -0.20727229
|
||
4 0.00000000 0.00000000 0.00000000 0.63212377 0.17445921
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 1.74095235 1.12294662
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 -6.67664735 -4.24706368
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 2.03455041 0.82932266
|
||
14 -0.00017143 0.09046900 0.00016514 0.02229519 0.03843712
|
||
15 0.10803074 0.00019068 -0.10446460 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00017143 -0.09046900 -0.00016514 0.02229519 0.03843712
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00639896 -0.07572909
|
||
20 0.00119272 -0.67245985 -0.00122748 0.00284369 -0.27519778
|
||
21 -0.75160845 -0.00141737 0.77648975 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00119272 0.67245985 0.00122748 0.00284369 -0.27519778
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.25709791 0.69808779
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00001451 0.00625013 0.00001141 1.12764578 0.74933145
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 -0.00914071 0.00001317 -0.00721703 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00001451 -0.00625013 -0.00001141 1.12764578 0.74933145
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 2.54143907 1.64518644
|
||
36 0.00000000 0.00000000 0.00000000 -0.26764870 -0.16175317
|
||
37 0.00000000 0.00000000 0.00000000 0.14450811 -0.06414637
|
||
38 0.00000000 0.00000000 0.00000000 0.06609328 -0.20727249
|
||
39 0.00000000 0.00000000 0.00000000 -0.63212373 0.17445929
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 1.74095199 -1.12294681
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 -6.67664611 4.24706449
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 2.03455023 -0.82932285
|
||
49 -0.00017143 -0.09046897 -0.00016514 -0.02229518 0.03843711
|
||
50 0.10803076 -0.00019068 0.10446456 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00017143 0.09046897 0.00016514 -0.02229518 0.03843711
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 -0.00639897 -0.07572908
|
||
55 0.00119272 0.67245970 0.00122748 -0.00284375 -0.27519773
|
||
56 -0.75160862 0.00141737 -0.77648958 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00119272 -0.67245970 -0.00122748 -0.00284375 -0.27519773
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 -0.25709783 0.69808780
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00001451 0.00625012 0.00001141 1.12764555 -0.74933158
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00914072 0.00001317 -0.00721702 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00001451 -0.00625012 -0.00001141 1.12764555 -0.74933158
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 2.54143857 -1.64518675
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 1.20112148 -0.96214309 0.58820603
|
||
2 0.00000000 0.00000000 -0.14805930 -0.41473295 -0.53453005
|
||
3 0.00000000 0.00000000 -4.06463939 4.98825615 -1.20096489
|
||
4 0.00000000 0.00000000 0.25125914 -0.40160528 0.37887207
|
||
5 -0.04778080 -0.29877733 0.00000000 0.00000000 0.00000000
|
||
6 0.29877733 -0.04778080 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.01208066 0.17347004 0.28175556
|
||
8 0.17986060 1.12468339 0.00000000 0.00000000 0.00000000
|
||
9 -1.12468339 0.17986060 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.02977353 -0.67193024 -0.88202173
|
||
11 -0.07168308 -0.44824027 0.00000000 0.00000000 0.00000000
|
||
12 0.44824027 -0.07168308 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.01188161 1.19376789 1.05728001
|
||
14 0.00000000 0.00000000 0.07134498 -0.02378624 0.09482461
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01628551 0.10183464 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.07134498 -0.02378624 0.09482461
|
||
18 -0.10183464 0.01628551 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.10528688 -0.14086499 -0.03913069
|
||
20 0.00000000 0.00000000 1.38907078 -1.59089885 0.25902937
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.13797065 -0.86274203 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 1.38907078 -1.59089885 0.25902937
|
||
24 0.86274203 -0.13797065 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 1.14951188 -0.37760243 1.62051547
|
||
26 -0.07200077 -0.45022683 0.00000000 0.00000000 0.00000000
|
||
27 0.20134756 -0.03219972 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.01487373 0.11105488 0.22338130
|
||
29 -0.03219972 -0.20134756 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.02524049 -0.15783090 0.00000000 0.00000000 0.00000000
|
||
32 0.45022683 -0.07200077 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.01487373 0.11105488 0.22338130
|
||
34 0.15783090 -0.02524049 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.02097262 0.21996131 0.32868769
|
||
36 0.00000000 0.00000000 1.20112449 0.96213934 -0.58820564
|
||
37 0.00000000 0.00000000 -0.14805805 0.41473349 0.53452996
|
||
38 0.00000000 0.00000000 -4.06465505 -4.98824377 1.20096394
|
||
39 0.00000000 0.00000000 0.25126051 0.40160455 -0.37887206
|
||
40 0.04778082 0.29877745 0.00000000 0.00000000 0.00000000
|
||
41 -0.29877745 0.04778082 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.01208123 0.17347013 0.28175568
|
||
43 -0.17986068 -1.12468387 0.00000000 0.00000000 0.00000000
|
||
44 1.12468387 -0.17986068 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -0.02977568 -0.67193053 -0.88202220
|
||
46 0.07168309 0.44824034 0.00000000 0.00000000 0.00000000
|
||
47 -0.44824034 0.07168309 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.01187818 1.19376797 1.05728008
|
||
49 0.00000000 0.00000000 0.07134509 0.02378603 -0.09482459
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01628551 0.10183463 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.07134509 0.02378603 -0.09482459
|
||
53 -0.10183463 0.01628551 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.10528730 0.14086466 0.03913070
|
||
55 0.00000000 0.00000000 1.38907573 1.59089462 -0.25902905
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.13797065 -0.86274202 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 1.38907573 1.59089462 -0.25902905
|
||
59 0.86274202 -0.13797065 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 1.14951346 0.37759892 -1.62051522
|
||
61 0.07200080 0.45022701 0.00000000 0.00000000 0.00000000
|
||
62 -0.20134764 0.03219974 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.01487408 0.11105490 0.22338139
|
||
64 0.03219974 0.20134764 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.02524051 0.15783099 0.00000000 0.00000000 0.00000000
|
||
67 -0.45022701 0.07200080 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.01487408 0.11105490 0.22338139
|
||
69 -0.15783099 0.02524051 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.02097188 0.21996155 0.32868788
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.23604727
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.05356289
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.45107143
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00928767
|
||
5 -0.20346886 2.78032135 0.25680160 3.02174512 0.00000000
|
||
6 -2.78032135 -0.20346886 3.02174512 -0.25680160 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 2.85529591
|
||
8 0.63139773 -8.62779978 -0.80461134 -9.46773862 0.00000000
|
||
9 8.62779978 0.63139773 -9.46773862 0.80461134 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -8.85192439
|
||
11 -0.05978332 0.81691536 0.09033652 1.06297600 0.00000000
|
||
12 -0.81691536 -0.05978332 1.06297600 -0.09033652 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.93267748
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.02124552
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00013618 -0.00186082 0.00078977 0.00929315 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.02124552
|
||
18 0.00186082 0.00013618 0.00929315 -0.00078977 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.04120650
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.02171828
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00205324 0.02805665 0.00091023 0.01071059 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.02171828
|
||
24 -0.02805665 -0.00205324 0.01071059 -0.00091023 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.20666499
|
||
26 -0.30806741 4.20961902 0.38198652 4.49477697 0.00000000
|
||
27 -1.88259886 -0.13777193 2.01012537 -0.17082957 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 1.89747389
|
||
29 -0.13777193 1.88259886 0.17082957 2.01012537 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.13238662 1.80901066 0.17597191 2.07063460 0.00000000
|
||
32 -4.20961902 -0.30806741 4.49477697 -0.38198652 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 1.89747389
|
||
34 -1.80901066 -0.13238662 2.07063460 -0.17597191 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 4.25822331
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.23604716
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05356282
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.45107142
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00928794
|
||
40 -0.20346904 2.78032384 -0.25680141 -3.02174291 0.00000000
|
||
41 -2.78032384 -0.20346904 -3.02174290 0.25680141 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -2.85529797
|
||
43 0.63139830 -8.62780756 0.80461076 9.46773171 0.00000000
|
||
44 8.62780756 0.63139830 9.46773171 -0.80461076 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 8.85193093
|
||
46 -0.05978338 0.81691625 -0.09033646 -1.06297537 0.00000000
|
||
47 -0.81691625 -0.05978338 -1.06297537 0.09033646 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.93267828
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02124550
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00013618 0.00186080 0.00078978 0.00929317 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.02124550
|
||
53 -0.00186080 -0.00013618 0.00929317 -0.00078978 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.04120643
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.02171833
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00205324 -0.02805665 0.00091023 0.01071056 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.02171833
|
||
59 0.02805665 0.00205324 0.01071056 -0.00091023 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.20666476
|
||
61 -0.30806767 4.20962268 -0.38198623 -4.49477356 0.00000000
|
||
62 -1.88260049 -0.13777205 -2.01012385 0.17082944 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -1.89747519
|
||
64 -0.13777205 1.88260049 -0.17082944 -2.01012385 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.13238674 1.80901234 -0.17597179 -2.07063315 0.00000000
|
||
67 -4.20962268 -0.30806767 -4.49477356 0.38198623 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -1.89747519
|
||
69 -1.80901234 -0.13238674 -2.07063315 0.17597179 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -4.25822638
|
||
36 37 38 39 40
|
||
1 0.01772991 0.00000000 0.00000000 -0.07504140 0.00000000
|
||
2 0.08284597 0.00000000 0.00000000 -0.05673272 0.00000000
|
||
3 0.02681388 0.00000000 0.00000000 0.53343237 0.00000000
|
||
4 0.40018402 0.00000000 0.00000000 -0.06737880 0.00000000
|
||
5 0.00000000 -0.03893441 0.37069058 0.00000000 0.00000000
|
||
6 0.00000000 0.37069058 0.03893441 0.00000000 0.00000000
|
||
7 3.60003688 0.00000000 0.00000000 0.56883874 0.00000000
|
||
8 0.00000000 0.11954728 -1.13819760 0.00000000 0.00000000
|
||
9 0.00000000 -1.13819760 -0.11954728 0.00000000 0.00000000
|
||
10 -11.49279387 0.00000000 0.00000000 -2.04161636 0.00000000
|
||
11 0.00000000 -0.01208549 0.11506472 0.00000000 0.00000000
|
||
12 0.00000000 0.11506472 0.01208549 0.00000000 0.00000000
|
||
13 1.41510681 0.00000000 0.00000000 0.30431285 0.00000000
|
||
14 -0.02235207 0.00000000 0.00000000 -0.04801348 0.01449761
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000782
|
||
16 0.00000000 0.00308226 -0.02934584 0.00000000 0.00000000
|
||
17 -0.02235207 0.00000000 0.00000000 -0.04801348 -0.01449761
|
||
18 0.00000000 -0.02934584 -0.00308226 0.00000000 0.00000000
|
||
19 0.08106288 0.00000000 0.00000000 0.00933284 0.00000000
|
||
20 0.03780143 0.00000000 0.00000000 -0.16518500 0.01300781
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000701
|
||
22 0.00000000 0.00520003 -0.04950892 0.00000000 0.00000000
|
||
23 0.03780143 0.00000000 0.00000000 -0.16518500 -0.01300781
|
||
24 0.00000000 -0.04950892 -0.00520003 0.00000000 0.00000000
|
||
25 -0.38738588 0.00000000 0.00000000 -0.19168708 0.00000000
|
||
26 0.00000000 -0.01090588 0.10383381 0.00000000 0.00000000
|
||
27 0.00000000 0.04643589 0.00487726 0.00000000 0.00000000
|
||
28 2.31015657 0.00000000 0.00000000 -0.06353458 -0.60911280
|
||
29 0.00000000 -0.00487726 0.04643589 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00032847
|
||
31 0.00000000 -0.10362985 0.98664932 0.00000000 0.00000000
|
||
32 0.00000000 0.10383381 0.01090588 0.00000000 0.00000000
|
||
33 2.31015657 0.00000000 0.00000000 -0.06353458 0.60911280
|
||
34 0.00000000 0.98664932 0.10362985 0.00000000 0.00000000
|
||
35 5.46354525 0.00000000 0.00000000 1.60513525 0.00000000
|
||
36 -0.01772968 0.00000000 0.00000000 -0.07504146 0.00000000
|
||
37 -0.08284602 0.00000000 0.00000000 -0.05673269 0.00000000
|
||
38 -0.02681412 0.00000000 0.00000000 0.53343232 0.00000000
|
||
39 -0.40018406 0.00000000 0.00000000 -0.06737880 0.00000000
|
||
40 0.00000000 -0.03893440 0.37069049 0.00000000 0.00000000
|
||
41 0.00000000 0.37069049 0.03893440 0.00000000 0.00000000
|
||
42 3.60003531 0.00000000 0.00000000 -0.56883848 0.00000000
|
||
43 0.00000000 0.11954725 -1.13819730 0.00000000 0.00000000
|
||
44 0.00000000 -1.13819730 -0.11954725 0.00000000 0.00000000
|
||
45 -11.49278894 0.00000000 0.00000000 2.04161553 0.00000000
|
||
46 0.00000000 -0.01208549 0.11506470 0.00000000 0.00000000
|
||
47 0.00000000 0.11506470 0.01208549 0.00000000 0.00000000
|
||
48 1.41510631 0.00000000 0.00000000 -0.30431273 0.00000000
|
||
49 0.02235209 0.00000000 0.00000000 -0.04801349 0.01449758
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000782
|
||
51 0.00000000 -0.00308225 0.02934581 0.00000000 0.00000000
|
||
52 0.02235209 0.00000000 0.00000000 -0.04801349 -0.01449758
|
||
53 0.00000000 0.02934581 0.00308225 0.00000000 0.00000000
|
||
54 -0.08106292 0.00000000 0.00000000 0.00933286 0.00000000
|
||
55 -0.03780145 0.00000000 0.00000000 -0.16518496 0.01300782
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000701
|
||
57 0.00000000 -0.00520003 0.04950893 0.00000000 0.00000000
|
||
58 -0.03780145 0.00000000 0.00000000 -0.16518496 -0.01300782
|
||
59 0.00000000 0.04950893 0.00520003 0.00000000 0.00000000
|
||
60 0.38738599 0.00000000 0.00000000 -0.19168705 0.00000000
|
||
61 0.00000000 -0.01090586 0.10383360 0.00000000 0.00000000
|
||
62 0.00000000 0.04643580 0.00487725 0.00000000 0.00000000
|
||
63 2.31015548 0.00000000 0.00000000 0.06353478 0.60911320
|
||
64 0.00000000 -0.00487725 0.04643580 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00032848
|
||
66 0.00000000 -0.10362986 0.98664938 0.00000000 0.00000000
|
||
67 0.00000000 0.10383360 0.01090586 0.00000000 0.00000000
|
||
68 2.31015548 0.00000000 0.00000000 0.06353478 -0.60911320
|
||
69 0.00000000 0.98664938 0.10362986 0.00000000 0.00000000
|
||
70 5.46354287 0.00000000 0.00000000 -1.60513493 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00000677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.01674040 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.00000607 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.01502013 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000607 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.55551890 -0.06053963 0.55597188 0.06024375
|
||
27 0.00000000 0.08122243 0.74530682 -0.08082548 0.74591455
|
||
28 0.00028447 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -0.74530682 0.08122243 -0.74591455 -0.08082548
|
||
30 -0.70334288 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 -0.06053963 -0.55551890 0.06024375 -0.55597188
|
||
33 -0.00028447 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.00000677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.01674037 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.00000607 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.01502014 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000607 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.55552354 -0.06054013 -0.55596725 -0.06024325
|
||
62 0.00000000 0.08122311 0.74531304 0.08082480 -0.74590834
|
||
63 -0.00028447 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -0.74531304 0.08122311 0.74590834 0.08082480
|
||
65 0.70334334 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 -0.06054013 -0.55552354 -0.06024325 0.55596725
|
||
68 0.00028447 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -1.88070954
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.55199362
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 1.03112135
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.37825279
|
||
5 0.00000000 0.00000000 0.25771401 -0.03909520 0.00000000
|
||
6 0.00000000 0.00000000 0.03909520 0.25771401 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.46994539
|
||
8 0.00000000 0.00000000 -0.71768502 0.10887276 0.00000000
|
||
9 0.00000000 0.00000000 -0.10887276 -0.71768502 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 4.59356780
|
||
11 0.00000000 0.00000000 0.02186076 -0.00331628 0.00000000
|
||
12 0.00000000 0.00000000 0.00331628 0.02186076 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.47487180
|
||
14 0.02112004 -0.00001909 0.00000000 0.00000000 -0.15349551
|
||
15 -0.00002204 -0.02438732 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.11796621 0.01789546 0.00000000
|
||
17 -0.02112004 0.00001909 0.00000000 0.00000000 -0.15349551
|
||
18 0.00000000 0.00000000 -0.01789546 -0.11796621 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.28973324
|
||
20 0.00858675 -0.00000776 0.00000000 0.00000000 -0.04122860
|
||
21 -0.00000896 -0.00991512 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.05855502 0.00888279 0.00000000
|
||
23 -0.00858675 0.00000776 0.00000000 0.00000000 -0.04122860
|
||
24 0.00000000 0.00000000 -0.00888279 -0.05855502 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.22496460
|
||
26 0.00000000 0.00000000 0.76640298 -0.11626328 0.00000000
|
||
27 0.00000000 0.00000000 0.05199452 0.34274583 0.00000000
|
||
28 0.61501633 -0.00055576 0.00000000 0.00000000 -1.36174103
|
||
29 0.00000000 0.00000000 0.34274583 -0.05199452 0.00000000
|
||
30 -0.00064173 -0.71015969 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.62128908 0.09424951 0.00000000
|
||
32 0.00000000 0.00000000 0.11626328 0.76640298 0.00000000
|
||
33 -0.61501633 0.00055576 0.00000000 0.00000000 -1.36174103
|
||
34 0.00000000 0.00000000 -0.09424951 -0.62128908 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -1.37351608
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 1.88070964
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.55199364
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.03112140
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.37825282
|
||
40 0.00000000 0.00000000 -0.25771406 0.03909520 0.00000000
|
||
41 0.00000000 0.00000000 -0.03909520 -0.25771406 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -1.46994546
|
||
43 0.00000000 0.00000000 0.71768515 -0.10887278 0.00000000
|
||
44 0.00000000 0.00000000 0.10887278 0.71768515 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 4.59356804
|
||
46 0.00000000 0.00000000 -0.02186077 0.00331628 0.00000000
|
||
47 0.00000000 0.00000000 -0.00331628 -0.02186077 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.47487185
|
||
49 -0.02112007 0.00001909 0.00000000 0.00000000 0.15349553
|
||
50 0.00002204 0.02438735 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.11796626 0.01789547 0.00000000
|
||
52 0.02112007 -0.00001909 0.00000000 0.00000000 0.15349553
|
||
53 0.00000000 0.00000000 -0.01789547 -0.11796626 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.28973333
|
||
55 -0.00858674 0.00000776 0.00000000 0.00000000 0.04122857
|
||
56 0.00000896 0.00991511 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.05855500 0.00888279 0.00000000
|
||
58 0.00858674 -0.00000776 0.00000000 0.00000000 0.04122857
|
||
59 0.00000000 0.00000000 -0.00888279 -0.05855500 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.22496454
|
||
61 0.00000000 0.00000000 -0.76640298 0.11626328 0.00000000
|
||
62 0.00000000 0.00000000 -0.05199452 -0.34274583 0.00000000
|
||
63 0.61501593 -0.00055576 0.00000000 0.00000000 -1.36174103
|
||
64 0.00000000 0.00000000 -0.34274583 0.05199452 0.00000000
|
||
65 -0.00064173 -0.71015923 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.62128894 -0.09424949 0.00000000
|
||
67 0.00000000 0.00000000 -0.11626328 -0.76640298 0.00000000
|
||
68 -0.61501593 0.00055576 0.00000000 0.00000000 -1.36174103
|
||
69 0.00000000 0.00000000 0.09424949 0.62128894 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -1.37351623
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 -0.00559704 0.03441437 0.00000000 0.00000000 0.00000000
|
||
6 -0.03441437 -0.00559704 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.02210306 -0.13590456 0.00000000 0.00000000 0.00000000
|
||
9 0.13590456 0.02210306 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00260523 -0.01601873 0.00000000 0.00000000 0.00000000
|
||
12 0.01601873 0.00260523 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.74288731 0.05356999 -0.75354100
|
||
15 0.00000000 0.00000000 0.06185730 0.85781238 -0.00919633
|
||
16 0.13678422 -0.84104169 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.74288731 -0.05356999 0.75354100
|
||
18 0.84104169 0.13678422 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.34856368 -0.02513511 0.37947711
|
||
21 0.00000000 0.00000000 -0.02902352 -0.40248667 0.00463120
|
||
22 -0.06007918 0.36940733 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.34856368 0.02513511 -0.37947711
|
||
24 -0.36940733 -0.06007918 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -0.01691658 0.10401455 0.00000000 0.00000000 0.00000000
|
||
27 -0.04651672 -0.00756532 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.02017348 0.00145472 0.02604896
|
||
29 -0.00756532 0.04651672 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00167977 0.02329433 0.00031791
|
||
31 0.00438596 -0.02696787 0.00000000 0.00000000 0.00000000
|
||
32 -0.10401455 -0.01691658 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.02017348 -0.00145472 -0.02604896
|
||
34 0.02696787 0.00438596 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 -0.00559705 0.03441446 0.00000000 0.00000000 0.00000000
|
||
41 -0.03441446 -0.00559705 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.02210312 -0.13590491 0.00000000 0.00000000 0.00000000
|
||
44 0.13590491 0.02210312 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00260522 -0.01601863 0.00000000 0.00000000 0.00000000
|
||
47 0.01601863 0.00260522 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.74288907 0.05357012 0.75353926
|
||
50 0.00000000 0.00000000 0.06185744 0.85781441 0.00919631
|
||
51 -0.13678429 0.84104212 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.74288907 -0.05357012 -0.75353926
|
||
53 -0.84104212 -0.13678429 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.34856458 -0.02513517 -0.37947630
|
||
56 0.00000000 0.00000000 -0.02902360 -0.40248771 -0.00463119
|
||
57 0.06007923 -0.36940762 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.34856458 0.02513517 0.37947630
|
||
59 0.36940762 0.06007923 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 -0.01691660 0.10401465 0.00000000 0.00000000 0.00000000
|
||
62 -0.04651676 -0.00756533 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.02017340 -0.00145471 0.02604901
|
||
64 -0.00756533 0.04651676 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 -0.00167976 -0.02329424 0.00031791
|
||
66 0.00438593 -0.02696766 0.00000000 0.00000000 0.00000000
|
||
67 -0.10401465 -0.01691660 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.02017340 0.00145471 -0.02604901
|
||
69 0.02696766 0.00438593 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 -0.54860344 0.00000000 0.00000000 -4.37887731
|
||
2 0.00000000 0.19103827 0.00000000 0.00000000 0.62081196
|
||
3 0.00000000 0.44266076 0.00000000 0.00000000 4.05793323
|
||
4 0.00000000 0.16890350 0.00000000 0.00000000 1.09358883
|
||
5 0.00000000 0.00000000 0.05145633 0.02292358 0.00000000
|
||
6 0.00000000 0.00000000 -0.02292358 0.05145633 0.00000000
|
||
7 0.00000000 0.30978053 0.00000000 0.00000000 -0.54612165
|
||
8 0.00000000 0.00000000 -0.21847748 -0.09733078 0.00000000
|
||
9 0.00000000 0.00000000 0.09733078 -0.21847748 0.00000000
|
||
10 0.00000000 -1.57666805 0.00000000 0.00000000 1.59475298
|
||
11 0.00000000 0.00000000 0.15206341 0.06774360 0.00000000
|
||
12 0.00000000 0.00000000 -0.06774360 0.15206341 0.00000000
|
||
13 0.00000000 0.21233630 0.00000000 0.00000000 0.73689363
|
||
14 0.00796426 0.40565819 0.00000000 0.00000000 0.58118928
|
||
15 -0.87011420 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.81753531 -0.36420848 0.00000000
|
||
17 -0.00796426 0.40565819 0.00000000 0.00000000 0.58118928
|
||
18 0.00000000 0.00000000 0.36420848 -0.81753531 0.00000000
|
||
19 0.00000000 -0.90573140 0.00000000 0.00000000 -0.73173446
|
||
20 -0.00401073 -0.32497472 0.00000000 0.00000000 -0.81829640
|
||
21 0.43818242 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.52406782 0.23346997 0.00000000
|
||
23 0.00401073 -0.32497472 0.00000000 0.00000000 -0.81829640
|
||
24 0.00000000 0.00000000 -0.23346997 0.52406782 0.00000000
|
||
25 0.00000000 0.34692040 0.00000000 0.00000000 0.69179259
|
||
26 0.00000000 0.00000000 -0.01115488 -0.00496945 0.00000000
|
||
27 0.00000000 0.00000000 0.00222241 -0.00498861 0.00000000
|
||
28 -0.00027531 0.32080736 0.00000000 0.00000000 -0.56616103
|
||
29 0.00000000 0.00000000 -0.00498861 -0.00222241 0.00000000
|
||
30 0.03007874 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.19184078 0.08546425 0.00000000
|
||
32 0.00000000 0.00000000 0.00496945 -0.01115488 0.00000000
|
||
33 0.00027531 0.32080736 0.00000000 0.00000000 -0.56616103
|
||
34 0.00000000 0.00000000 -0.08546425 0.19184078 0.00000000
|
||
35 0.00000000 0.77964713 0.00000000 0.00000000 -0.42279323
|
||
36 0.00000000 -0.54860432 0.00000000 0.00000000 4.37888013
|
||
37 0.00000000 0.19103840 0.00000000 0.00000000 -0.62081254
|
||
38 0.00000000 0.44266160 0.00000000 0.00000000 -4.05793510
|
||
39 0.00000000 0.16890372 0.00000000 0.00000000 -1.09358957
|
||
40 0.00000000 0.00000000 -0.05145638 -0.02292359 0.00000000
|
||
41 0.00000000 0.00000000 0.02292359 -0.05145638 0.00000000
|
||
42 0.00000000 -0.30978043 0.00000000 0.00000000 -0.54612167
|
||
43 0.00000000 0.00000000 0.21847766 0.09733086 0.00000000
|
||
44 0.00000000 0.00000000 -0.09733086 0.21847766 0.00000000
|
||
45 0.00000000 1.57666793 0.00000000 0.00000000 1.59475316
|
||
46 0.00000000 0.00000000 -0.15206343 -0.06774361 0.00000000
|
||
47 0.00000000 0.00000000 0.06774361 -0.15206343 0.00000000
|
||
48 0.00000000 -0.21233650 0.00000000 0.00000000 0.73689359
|
||
49 -0.00796424 0.40565829 0.00000000 0.00000000 -0.58118932
|
||
50 0.87011219 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.81753493 -0.36420831 0.00000000
|
||
52 0.00796424 0.40565829 0.00000000 0.00000000 -0.58118932
|
||
53 0.00000000 0.00000000 0.36420831 -0.81753493 0.00000000
|
||
54 0.00000000 -0.90573155 0.00000000 0.00000000 0.73173414
|
||
55 0.00401073 -0.32497490 0.00000000 0.00000000 0.81829654
|
||
56 -0.43818148 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.52406766 0.23346990 0.00000000
|
||
58 -0.00401073 -0.32497490 0.00000000 0.00000000 0.81829654
|
||
59 0.00000000 0.00000000 -0.23346990 0.52406766 0.00000000
|
||
60 0.00000000 0.34692060 0.00000000 0.00000000 -0.69179233
|
||
61 0.00000000 0.00000000 0.01115480 0.00496942 0.00000000
|
||
62 0.00000000 0.00000000 -0.00222239 0.00498858 0.00000000
|
||
63 -0.00027531 -0.32080727 0.00000000 0.00000000 -0.56616108
|
||
64 0.00000000 0.00000000 0.00498858 0.00222239 0.00000000
|
||
65 0.03007881 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.19184085 -0.08546428 0.00000000
|
||
67 0.00000000 0.00000000 -0.00496942 0.01115480 0.00000000
|
||
68 0.00027531 -0.32080727 0.00000000 0.00000000 -0.56616108
|
||
69 0.00000000 0.00000000 0.08546428 -0.19184085 0.00000000
|
||
70 0.00000000 -0.77964725 0.00000000 0.00000000 -0.42279331
|
||
61 62 63 64 65
|
||
1 9.83928005 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -2.16317579 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -6.50208812 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -2.63354987 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.06707572 0.91358280 0.09864583 1.05786890
|
||
6 0.00000000 0.91358280 -0.06707572 1.05786890 -0.09864583
|
||
7 0.31959841 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -0.45659152 -6.21885520 -0.62557025 -6.70855811
|
||
9 0.00000000 -6.21885520 0.45659152 -6.70855811 0.62557025
|
||
10 -2.02440505 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.03190276 0.43452112 0.05083272 0.54512542
|
||
12 0.00000000 0.43452112 -0.03190276 0.54512542 -0.05083272
|
||
13 0.16033617 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.43343020 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00026161 0.00356322 0.00021085 0.00226117
|
||
17 -0.43343020 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00356322 -0.00026161 0.00226117 -0.00021085
|
||
19 -0.35708177 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.66503111 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00031026 0.00422583 -0.00070162 -0.00752414
|
||
23 0.66503111 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00422583 -0.00031026 -0.00752414 0.00070162
|
||
25 0.60355043 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.25628026 3.49058133 0.34912514 3.74398601
|
||
27 0.00000000 1.56103543 -0.11461202 1.67436145 -0.15613351
|
||
28 0.53741431 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.11461202 1.56103543 0.15613351 1.67436145
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.11722609 1.59663958 0.15164468 1.62622369
|
||
32 0.00000000 3.49058133 -0.25628026 3.74398601 -0.34912514
|
||
33 0.53741431 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 1.59663958 -0.11722609 1.62622369 -0.15164468
|
||
35 1.09623878 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 9.83928676 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -2.16317738 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -6.50209208 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -2.63355148 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.06707635 0.91359144 -0.09864515 -1.05786157
|
||
41 0.00000000 0.91359144 -0.06707635 -1.05786157 0.09864515
|
||
42 -0.31959862 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.45659553 -6.21890982 0.62556557 6.70850799
|
||
44 0.00000000 -6.21890982 0.45659553 6.70850799 -0.62556557
|
||
45 2.02440788 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.03190309 0.43452556 -0.05083239 -0.54512192
|
||
47 0.00000000 0.43452556 -0.03190309 -0.54512192 0.05083239
|
||
48 -0.16033697 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.43343026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00026162 -0.00356325 0.00021085 0.00226115
|
||
52 -0.43343026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00356325 0.00026162 0.00226115 -0.00021085
|
||
54 -0.35708266 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.66503126 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00031026 -0.00422575 -0.00070163 -0.00752418
|
||
58 0.66503126 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00422575 0.00031026 -0.00752418 0.00070163
|
||
60 0.60355159 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.25628250 3.49061180 -0.34912251 -3.74395787
|
||
62 0.00000000 1.56104905 -0.11461302 -1.67434886 0.15613233
|
||
63 -0.53741488 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.11461302 1.56104905 -0.15613233 -1.67434886
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.11722706 1.59665281 -0.15164348 -1.62621082
|
||
67 0.00000000 3.49061180 -0.25628250 -3.74395787 0.34912251
|
||
68 -0.53741488 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 1.59665281 -0.11722706 -1.62621082 0.15164348
|
||
70 -1.09624073 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 2.76732616 -2.69860799 8.35912187 -54.83211224 -55.63399081
|
||
2 -0.65128192 0.49838797 -1.81915287 26.55616470 26.82456386
|
||
3 -1.80167825 1.66304350 -5.25468907 32.16284487 33.18855137
|
||
4 -0.51706898 0.74575954 -2.22449946 15.51990178 15.44716004
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 1.32298411 1.05233442 -1.14462219 0.07855167 0.46080468
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -7.50923309 -6.55400562 4.55670716 -0.37367500 -1.56348922
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.74658673 0.49463334 -0.05636674 -0.00701895 0.19452295
|
||
14 -0.05505725 0.09705808 -0.26224288 -3.55262047 -3.57444473
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.05505725 0.09705808 -0.26224288 -3.55262047 -3.57444473
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.15163707 0.29012012 -0.82214186 -3.51815617 -3.52168066
|
||
20 0.16801673 -0.13393757 0.32348106 -3.31192674 -3.38621775
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.16801673 -0.13393757 0.32348106 -3.31192674 -3.38621775
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.11651838 -0.15986565 1.24834465 -3.23849506 -3.66842860
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 1.83652806 1.62471035 -1.22161971 0.07144097 0.38405335
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 1.83652806 1.62471035 -1.22161971 0.07144097 0.38405335
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 3.97142277 3.67983208 -1.92851365 0.25106819 0.57907798
|
||
36 -2.76731566 -2.69864581 -8.35910369 -54.83212976 55.63397354
|
||
37 0.65127966 0.49839630 1.81914930 26.55617315 -26.82455549
|
||
38 1.80167141 1.66306724 5.25467761 32.16285532 -33.18854124
|
||
39 0.51706615 0.74576943 2.22449448 15.51990665 -15.44715516
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 1.32298475 -1.05233841 -1.14461787 -0.07855181 0.46080465
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -7.50923686 6.55401956 4.55668036 0.37367546 -1.56348908
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.74658700 -0.49463294 -0.05636472 0.00701889 0.19452295
|
||
49 0.05505685 0.09705919 0.26224217 -3.55262160 3.57444361
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.05505685 0.09705919 0.26224217 -3.55262160 3.57444361
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.15163649 0.29012383 0.82214036 -3.51815728 3.52167955
|
||
55 -0.16801607 -0.13393904 -0.32348006 -3.31192780 3.38621671
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.16801607 -0.13393904 -0.32348006 -3.31192780 3.38621671
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.11651771 -0.15987121 -1.24834358 -3.23849622 3.66842758
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 1.83652896 -1.62471423 -1.22161309 -0.07144108 0.38405332
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 1.83652896 -1.62471423 -1.22161309 -0.07144108 0.38405332
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 3.97142491 -3.67983731 -1.92849858 -0.25106835 0.57907789
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.59017520
|
||
2 -0.41627578
|
||
3 0.22890022
|
||
4 0.26328637
|
||
5 0.40197945
|
||
6 0.40197945
|
||
7 0.50721747
|
||
8 0.59086175
|
||
9 0.59086175
|
||
10 0.87384262
|
||
11 1.12331575
|
||
12 1.17633864
|
||
13 1.58857970
|
||
14 1.75886454
|
||
15 1.75886454
|
||
16 1.88103938
|
||
17 1.88103938
|
||
18 1.88122640
|
||
19 1.88122640
|
||
20 1.98728591
|
||
21 1.98728591
|
||
22 2.13710945
|
||
23 2.14336219
|
||
24 2.14336219
|
||
25 2.34670038
|
||
26 2.53157040
|
||
27 2.53157040
|
||
28 3.01703684
|
||
29 3.07105052
|
||
30 3.34965453
|
||
31 4.37150263
|
||
32 4.37150263
|
||
33 4.50641537
|
||
34 4.50641537
|
||
35 4.59642106
|
||
36 4.72626051
|
||
37 5.81856414
|
||
38 5.81856414
|
||
39 5.87761683
|
||
40 5.96945301
|
||
41 5.96945301
|
||
42 6.04553986
|
||
43 6.04553986
|
||
44 6.06037655
|
||
45 6.06037655
|
||
46 6.13751603
|
||
47 6.13751603
|
||
48 6.45930333
|
||
49 6.45930333
|
||
50 7.18822633
|
||
51 8.07106416
|
||
52 8.07106416
|
||
53 8.07874584
|
||
54 8.07874584
|
||
55 8.17532795
|
||
56 8.17532795
|
||
57 8.44822287
|
||
58 8.48293404
|
||
59 8.48293404
|
||
60 9.20637782
|
||
61 9.61651984
|
||
62 9.70168386
|
||
63 9.70168386
|
||
64 9.73091575
|
||
65 9.73091575
|
||
66 9.76579167
|
||
67 9.96406547
|
||
68 9.98671488
|
||
69 22.72957533
|
||
70 23.23608210
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.00635745
|
||
2 0.12036698
|
||
3 0.31495601
|
||
4 0.39640104
|
||
5 0.47313223
|
||
6 0.47313223
|
||
7 0.60507187
|
||
8 0.65731085
|
||
9 0.65731085
|
||
10 0.93539732
|
||
11 1.22251975
|
||
12 1.26018588
|
||
13 1.66334659
|
||
14 1.81860152
|
||
15 1.81860152
|
||
16 1.94229650
|
||
17 1.94229650
|
||
18 1.95316939
|
||
19 1.95316939
|
||
20 2.03352429
|
||
21 2.03352429
|
||
22 2.18903248
|
||
23 2.18903248
|
||
24 2.21310640
|
||
25 2.40012043
|
||
26 2.57523984
|
||
27 2.57523984
|
||
28 3.09612656
|
||
29 3.13295038
|
||
30 3.40832282
|
||
31 4.42344134
|
||
32 4.42344134
|
||
33 4.55516818
|
||
34 4.55516818
|
||
35 4.65037557
|
||
36 4.76844945
|
||
37 5.85330550
|
||
38 5.85330550
|
||
39 5.91126704
|
||
40 6.00309628
|
||
41 6.00309628
|
||
42 6.07836939
|
||
43 6.07836939
|
||
44 6.09311804
|
||
45 6.09311804
|
||
46 6.17010650
|
||
47 6.17010650
|
||
48 6.49219561
|
||
49 6.49219561
|
||
50 7.22575451
|
||
51 8.11762345
|
||
52 8.11762345
|
||
53 8.12508934
|
||
54 8.12508934
|
||
55 8.22099213
|
||
56 8.22099213
|
||
57 8.49284522
|
||
58 8.52629386
|
||
59 8.52629386
|
||
60 9.24980217
|
||
61 9.68004167
|
||
62 9.74686618
|
||
63 9.74686618
|
||
64 9.77557346
|
||
65 9.77557346
|
||
66 9.81173701
|
||
67 10.00897734
|
||
68 10.04050352
|
||
69 22.74256684
|
||
70 23.24934924
|
||
|
||
Total CPU time for UHF = 1.378 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.040 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 | 0.659019 | 17.932818 |
|
||
| 2 | 0.703883 | 19.153635 |
|
||
| 3 | 0.840225 | 22.863693 |
|
||
| 4 | 0.840225 | 22.863693 |
|
||
| 5 | 0.846917 | 23.045795 |
|
||
| 6 | 0.873463 | 23.768133 |
|
||
| 7 | 0.972077 | 26.451560 |
|
||
| 8 | 1.003006 | 27.293193 |
|
||
| 9 | 1.003006 | 27.293193 |
|
||
| 10 | 1.078822 | 29.356231 |
|
||
| 11 | 1.078822 | 29.356231 |
|
||
| 12 | 1.136803 | 30.933997 |
|
||
| 13 | 1.207828 | 32.866670 |
|
||
| 14 | 1.207828 | 32.866670 |
|
||
| 15 | 1.329561 | 36.179198 |
|
||
| 16 | 1.485286 | 40.416681 |
|
||
| 17 | 1.578195 | 42.944885 |
|
||
| 18 | 1.619046 | 44.056490 |
|
||
| 19 | 1.763489 | 47.986972 |
|
||
| 20 | 1.801849 | 49.030817 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -16.059485 0.172995| 0.239270 -1.011538| 0.955121 0.976852| -15.830954 -0.815128|
|
||
| 2| -11.327441 3.275352| -0.014181 -0.684351| 0.965171 0.983883| -11.341128 2.602032|
|
||
| 3| 6.228692 8.570389| -0.158042 -0.864205| 0.994288 0.973429| 6.071553 7.729147|
|
||
| 4| 7.164387 10.786622| -0.141554 -1.250189| 0.994387 0.960407| 7.023628 9.585931|
|
||
| 5| 10.938418 12.874584| -0.380889 -0.684029| 0.987566 0.976625| 10.562265 12.206543|
|
||
| 6| 10.938418 12.874584| -0.380889 -0.684029| 0.987566 0.976625| 10.562265 12.206543|
|
||
| 7| 13.802090 16.464844| -0.472513 -0.850289| 0.985356 0.968703| 13.336497 15.641166|
|
||
| 8| 16.078167 17.886339| -0.373672 -0.706079| 0.987692 0.963722| 15.709094 17.205876|
|
||
| 9| 16.078167 17.886339| -0.373672 -0.706079| 0.987692 0.963722| 15.709094 17.205876|
|
||
| 10| 23.778469 25.453457| -0.588867 -0.885161| 0.873035 0.795358| 23.264368 24.749437|
|
||
| 11| 30.566979 33.266457| -1.146846 -1.415646| 0.474976 0.612201| 30.022254 32.399797|
|
||
| 12| 32.009805 34.291404| -0.942911 0.030150| 0.627220 0.187769| 31.418392 34.297066|
|
||
| 13| 43.227455 45.261966| -0.442493 -0.186851| 0.584143 0.339524| 42.968976 45.198526|
|
||
| 14| 47.861142 49.486668| -0.152528 0.216603| 0.558107 0.310130| 47.776015 49.553843|
|
||
| 15| 47.861142 49.486668| -0.152528 0.216603| 0.558107 0.310130| 47.776015 49.553843|
|
||
| 16| 51.185689 52.852580| -1.402271 -0.526400| 0.439260 0.883268| 50.569728 52.387627|
|
||
| 17| 51.185689 52.852580| -1.402271 -0.526400| 0.439260 0.883268| 50.569728 52.387627|
|
||
| 18| 51.190778 53.148446| -0.378791 -1.676155| 0.891410 0.431462| 50.853120 52.425250|
|
||
| 19| 51.190778 53.148446| -0.378791 -1.676155| 0.891410 0.431462| 50.853120 52.425250|
|
||
| 20| 54.076804 55.335015| -0.440682 -0.525504| 0.928162 0.918925| 53.667780 54.852116|
|
||
| 21| 54.076804 55.335015| -0.440682 -0.525504| 0.928162 0.918925| 53.667780 54.852116|
|
||
| 22| 58.153710 59.566608| -0.738879 -0.788987| 0.608146 0.936931| 57.704364 58.827381|
|
||
| 23| 58.323856 59.566608| -0.668874 -0.788987| 0.945522 0.936931| 57.691420 58.827381|
|
||
| 24| 58.323856 60.221692| -0.668874 -0.444047| 0.945522 0.311209| 57.691420 60.083501|
|
||
| 25| 63.856970 65.310603| -1.149838 -0.983831| 0.538260 0.645979| 63.238059 64.675069|
|
||
| 26| 68.887539 70.075845| -1.578646 -1.493159| 0.441278 0.691267| 68.190917 69.043673|
|
||
| 27| 68.887539 70.075845| -1.578646 -1.493159| 0.441278 0.691267| 68.190917 69.043673|
|
||
| 28| 82.097754 84.249895| 0.836950 0.908981| 0.366786 0.317640| 82.404735 84.538624|
|
||
| 29| 83.567541 85.251922| -0.231522 -0.357326| 0.260052 0.232335| 83.507333 85.168903|
|
||
| 30| 91.148742 92.745188| 2.819825 1.675117| 0.150227 0.207369| 91.572356 93.092555|
|
||
| 31| 118.954645 120.367970| -0.609244 -0.626922| 0.751702 0.747374| 118.496675 119.899424|
|
||
| 32| 118.954645 120.367970| -0.609244 -0.626922| 0.751702 0.747374| 118.496675 119.899424|
|
||
| 33| 122.625808 123.952440| -0.760164 -0.801952| 0.762247 0.817557| 122.046376 123.296798|
|
||
| 34| 122.625808 123.952440| -0.760164 -0.801952| 0.762247 0.817557| 122.046376 123.296798|
|
||
| 35| 125.074988 126.543165| -0.444352 -0.486295| 0.716433 0.686274| 124.756640 126.209433|
|
||
| 36| 128.608099 129.756119| -0.875577 -0.761172| 0.561603 0.740257| 128.116373 129.192655|
|
||
| 37| 158.331195 159.276555| -0.755207 -0.554830| 0.679931 0.825348| 157.817707 158.818628|
|
||
| 38| 158.331195 159.276555| -0.755207 -0.554830| 0.679931 0.825348| 157.817707 158.818628|
|
||
| 39| 159.938100 160.853769| 1.562977 -0.475365| 0.096789 0.225758| 160.089379 160.746452|
|
||
| 40| 162.437090 163.352570| -0.710252 -0.737307| 0.944745 0.943283| 161.766083 162.657081|
|
||
| 41| 162.437090 163.352570| -0.710252 -0.737307| 0.944745 0.943283| 161.766083 162.657081|
|
||
| 42| 164.507519 165.400856| -0.810544 -0.851671| 0.958629 0.956263| 163.730508 164.586434|
|
||
| 43| 164.507519 165.400856| -0.810544 -0.851671| 0.958629 0.956263| 163.730508 164.586434|
|
||
| 44| 164.911246 165.802187| -0.823440 -0.865324| 0.957739 0.955256| 164.122605 164.975580|
|
||
| 45| 164.911246 165.802187| -0.823440 -0.865324| 0.957739 0.955256| 164.122605 164.975580|
|
||
| 46| 167.010318 167.897150| -0.839854 -0.877996| 0.939469 0.932613| 166.221302 167.078319|
|
||
| 47| 167.010318 167.897150| -0.839854 -0.877996| 0.939469 0.932613| 166.221302 167.078319|
|
||
| 48| 175.766596 176.661641| -2.198295 -2.015118| 0.316596 0.310318| 175.070626 176.036313|
|
||
| 49| 175.766596 176.661641| -2.198295 -2.015118| 0.316596 0.310318| 175.070626 176.036313|
|
||
| 50| 195.601601 196.622795| -1.053483 -1.030183| 0.813566 0.806762| 194.744524 195.791683|
|
||
| 51| 219.624843 220.891785| -0.910102 -1.184001| 0.416005 0.451239| 219.246236 220.357518|
|
||
| 52| 219.624843 220.891785| -0.910102 -1.184001| 0.416005 0.451239| 219.246236 220.357518|
|
||
| 53| 219.833872 221.094943| -2.190642 -2.300098| 0.842729 0.828389| 217.987754 219.189566|
|
||
| 54| 219.833872 221.094943| -2.190642 -2.300098| 0.842729 0.828389| 217.987754 219.189566|
|
||
| 55| 222.462005 223.704590| -2.454752 -2.613722| 0.764807 0.724175| 220.584594 221.811799|
|
||
| 56| 222.462005 223.704590| -2.454752 -2.613722| 0.764807 0.724175| 220.584594 221.811799|
|
||
| 57| 229.887854 231.102090| -2.142577 -3.134933| 0.286423 0.183865| 229.274170 230.525686|
|
||
| 58| 230.832393 232.012274| 0.469729 -0.946775| 0.063445 0.141563| 230.862195 231.878245|
|
||
| 59| 230.832393 232.012274| 0.469729 -0.946775| 0.063445 0.141563| 230.862195 231.878245|
|
||
| 60| 250.518301 251.699938| -1.939266 -1.486910| 0.368730 0.224991| 249.803235 251.365395|
|
||
| 61| 261.678834 263.407351| -3.023914 -2.161125| 0.458570 0.237637| 260.292159 262.893787|
|
||
| 62| 263.996265 265.225738| -1.430242 -1.644335| 0.433595 0.616290| 263.376118 264.212351|
|
||
| 63| 263.996265 265.225738| -1.430242 -1.644335| 0.433595 0.616290| 263.376118 264.212351|
|
||
| 64| 264.791705 266.006903| -1.734695 -1.819650| 0.766692 0.793795| 263.461729 264.562474|
|
||
| 65| 264.791705 266.006903| -1.734695 -1.819650| 0.766692 0.793795| 263.461729 264.562474|
|
||
| 66| 265.740727 266.990963| -1.857113 -1.948738| 0.805377 0.817128| 264.245051 265.398595|
|
||
| 67| 271.136032 272.358146| -1.924161 -2.022248| 0.885546 0.861643| 269.432098 270.615690|
|
||
| 68| 271.752354 273.216017| -2.805988 -3.314512| 0.558399 0.426200| 270.185493 271.803371|
|
||
| 69| 618.503248 618.856765| -0.946098 -0.949452| 0.969391 0.969178| 617.586109 617.936577|
|
||
| 70| 632.286000 632.647017| -1.578916 -1.580205| 0.895103 0.892747| 630.872706 631.236294|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.815128 eV
|
||
UG0W0 HOMO-LUMO gap : -0.815128 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.007016 au
|
||
RPA@UG0W0 correlation energy: -0.029657 au
|
||
GM@UG0W0 total energy : -1.033985 au
|
||
GM@UG0W0 correlation energy: -0.056627 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.040961 | -1.114619 |
|
||
| 2 | 0.025459 | 0.692762 |
|
||
| 3 | 0.270213 | 7.352866 |
|
||
| 4 | 0.345632 | 9.405113 |
|
||
| 5 | 0.402443 | 10.951021 |
|
||
| 6 | 0.435427 | 11.848579 |
|
||
| 7 | 0.508196 | 13.828715 |
|
||
| 8 | 0.508196 | 13.828715 |
|
||
| 9 | 0.596904 | 16.242572 |
|
||
| 10 | 0.608363 | 16.554407 |
|
||
| 11 | 0.608363 | 16.554407 |
|
||
| 12 | 0.632640 | 17.215015 |
|
||
| 13 | 0.656721 | 17.870293 |
|
||
| 14 | 0.782361 | 21.289132 |
|
||
| 15 | 0.782910 | 21.304076 |
|
||
| 16 | 0.782910 | 21.304076 |
|
||
| 17 | 0.896544 | 24.396209 |
|
||
| 18 | 0.896544 | 24.396209 |
|
||
| 19 | 1.018859 | 27.724575 |
|
||
| 20 | 1.157076 | 31.485629 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -1.114619 eV f = 0.0000 <S**2> = 0.0127
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.274358
|
||
1A -> 4B = 0.203521
|
||
2A -> 1B = -0.898512
|
||
2A -> 3B = -0.261408
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.692762 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.675081
|
||
1A -> 3B = -0.234977
|
||
2A -> 2B = 0.595751
|
||
2A -> 4B = 0.352586
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.352866 eV f = 0.0000 <S**2> = 0.1571
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.644959
|
||
1A -> 3B = 0.155437
|
||
1A -> 7B = -0.114761
|
||
2A -> 2B = 0.733139
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.405113 eV f = 0.0000 <S**2> = 0.3083
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.716994
|
||
1A -> 4B = -0.361324
|
||
2A -> 1B = -0.424985
|
||
2A -> 3B = 0.373496
|
||
2A -> 7B = 0.161099
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 10.951021 eV f = 0.0000 <S**2> = 0.8172
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.509969
|
||
2A -> 1B = 0.104170
|
||
2A -> 3B = -0.829416
|
||
2A -> 7B = 0.162260
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.848579 eV f = 0.0000 <S**2> = 0.9435
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.314934
|
||
1A -> 3B = 0.381282
|
||
2A -> 2B = 0.291913
|
||
2A -> 4B = -0.806785
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 13.828715 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.115652
|
||
1A -> 9B = -0.192507
|
||
2A -> 5B = -0.960020
|
||
2A -> 6B = 0.156668
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 13.828715 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.192507
|
||
1A -> 9B = 0.115652
|
||
2A -> 5B = -0.156668
|
||
2A -> 6B = -0.960020
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.242572 eV f = 0.0000 <S**2> = 0.9545
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.167541
|
||
1A -> 3B = 0.862079
|
||
1A -> 7B = -0.138417
|
||
2A -> 2B = -0.112439
|
||
2A -> 4B = 0.437829
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.554407 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.746246
|
||
1A -> 6B = -0.238730
|
||
2A -> 8B = 0.236388
|
||
2A -> 9B = 0.569997
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.554407 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.238730
|
||
1A -> 6B = 0.746246
|
||
2A -> 8B = 0.569997
|
||
2A -> 9B = -0.236388
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.215015 eV f = 0.0000 <S**2> = 0.9997
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.374255
|
||
1A -> 4B = -0.545378
|
||
2A -> 3B = -0.145766
|
||
2A -> 7B = 0.726053
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.870293 eV f = 0.0000 <S**2> = 0.8760
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.100521
|
||
1A -> 4B = -0.704592
|
||
1A -> 10B = -0.156895
|
||
2A -> 3B = -0.271732
|
||
2A -> 7B = -0.624938
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.289132 eV f = 0.0000 <S**2> = 0.9605
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.138400
|
||
1A -> 7B = 0.919180
|
||
2A -> 10B = 0.336834
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.304076 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.611054
|
||
2A -> 8B = 0.406459
|
||
2A -> 9B = 0.670673
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.304076 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.611054
|
||
2A -> 8B = 0.670673
|
||
2A -> 9B = -0.406459
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.396209 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.970729
|
||
2A -> 5B = -0.167612
|
||
2A -> 6B = 0.153465
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.396209 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.970729
|
||
2A -> 5B = 0.153465
|
||
2A -> 6B = 0.167612
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.724575 eV f = 0.0000 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.330494
|
||
1A -> 11B = 0.112677
|
||
2A -> 10B = -0.927969
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 31.485629 eV f = 0.0000 <S**2> = 0.9988
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.136735
|
||
1A -> 10B = 0.862665
|
||
1A -> 12B = -0.134976
|
||
2A -> 7B = -0.118194
|
||
2A -> 11B = -0.442091
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9773584854
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.491 seconds
|
||
|
||
Total CPU time for QuAcK = 18.075 seconds
|
||
|