2717 lines
197 KiB
Plaintext
2717 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000100 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 3.406941 seconds
|
||
|
||
******************************************************************************************
|
||
* QuAcK QuAcK QuAcK *
|
||
* __ __ __ __ __ __ __ __ __ *
|
||
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
||
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
||
*|--------------------------------------------------------------------------------------|*
|
||
******************************************************************************************
|
||
|
||
----------------------
|
||
Number of atoms 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of spin-up electron 1
|
||
Number of spin-down electron 1
|
||
Total number of electron 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of core electron 0
|
||
Number of Rydberg electron 0
|
||
----------------------
|
||
|
||
------------------
|
||
Molecular geometry
|
||
------------------
|
||
Atom n. 1
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
|
||
Atom n. 2
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 5.8581509889
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 0.1707023260
|
||
------------------
|
||
|
||
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 = 1.045 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.8111857261 | -0.4017158246 | 1.000000 |
|
||
| 2 | -0.8707661609 | -0.4083645638 | 0.077123 |
|
||
| 3 | -0.9504415728 | -0.5053422088 | 0.075188 |
|
||
| 4 | -0.9908379001 | -0.5777507961 | 0.034045 |
|
||
| 5 | -0.9986544375 | -0.6063062835 | 0.011985 |
|
||
| 6 | -0.9998033351 | -0.6172200878 | 0.004473 |
|
||
| 7 | -0.9999687006 | -0.6215700349 | 0.001864 |
|
||
| 8 | -0.9999931385 | -0.6233301328 | 0.000766 |
|
||
| 9 | -0.9999968481 | -0.6240434990 | 0.000313 |
|
||
| 10 | -0.9999974222 | -0.6243320363 | 0.000127 |
|
||
| 11 | -0.9999975121 | -0.6244484439 | 0.000051 |
|
||
| 12 | -0.9999975263 | -0.6244953023 | 0.000021 |
|
||
| 13 | -0.9999975285 | -0.6245141308 | 0.000008 |
|
||
| 14 | -0.9999975289 | -0.6245216859 | 0.000003 |
|
||
| 15 | -0.9999975289 | -0.6245247143 | 0.000001 |
|
||
| 16 | -0.9999975290 | -0.6245259271 | 0.000001 |
|
||
| 17 | -0.9999975290 | -0.6245264126 | 0.000000 |
|
||
| 18 | -0.9999975290 | -0.6245266068 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3415608051 au
|
||
One-electron a energy: -0.6707804025 au
|
||
One-electron b energy: -0.6707804025 au
|
||
Kinetic energy: 0.9988622227 au
|
||
Kinetic a energy: 0.4994311113 au
|
||
Kinetic b energy: 0.4994311113 au
|
||
Potential energy: -2.3404230278 au
|
||
Potential a energy: -1.1702115139 au
|
||
Potential b energy: -1.1702115139 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1708609501 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1708609501 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7953875569 au
|
||
Hartree aa energy: 0.3122633034 au
|
||
Hartree ab energy: 0.1708609501 au
|
||
Hartree bb energy: 0.3122633034 au
|
||
Exchange energy: -0.6245266068 au
|
||
Exchange a energy: -0.3122633034 au
|
||
Exchange b energy: -0.3122633034 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1706998550 au
|
||
Nuclear repulsion: 0.1707023260 au
|
||
UHF energy: -0.9999975290 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603501 eV
|
||
UHF LUMO a energy: 1.295172 eV
|
||
UHF HOMOa-LUMOa gap: 14.898673 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603501 eV
|
||
UHF LUMO b energy: 1.295172 eV
|
||
UHF HOMOb-LUMOb gap : 14.898673 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.232605
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.996131
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.01034800 0.07207986 -0.07539845 -0.01973953 -0.13598993
|
||
2 -0.00495214 -0.00453062 -0.24340595 -0.02929332 -0.03802726
|
||
3 -0.00758297 0.09349296 2.62232489 0.20094152 0.34853829
|
||
4 -0.00251684 -0.01815755 -2.05614348 -0.30055735 -0.07242865
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00014063 -0.00686478 0.03677743 0.06943057 0.59518742
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00050715 0.02143177 -0.13231428 -0.24395994 -2.15368173
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00022372 -0.02406976 0.06736286 0.17506189 1.17776435
|
||
14 0.00071864 -0.00094216 -0.02395263 -0.00150563 -0.00263941
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00071864 -0.00094216 -0.02395263 -0.00150563 -0.00263941
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00071261 -0.00167707 -0.02413323 0.00127650 -0.00768320
|
||
20 0.00091620 -0.01180747 -0.27731446 -0.01169866 -0.05725019
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00091620 -0.01180747 -0.27731446 -0.01169866 -0.05725019
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00094513 -0.00987408 -0.27618689 -0.02155351 -0.03514267
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00009180 -0.00430319 0.02408789 0.04502445 0.38709550
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00009180 -0.00430319 0.02408789 0.04502445 0.38709550
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00020906 -0.00929950 0.05387071 0.09912478 0.86777585
|
||
36 0.01044511 -0.72681199 0.08013343 -0.05265842 -0.16366731
|
||
37 -0.00091738 -0.01955952 0.00567562 0.35882504 -0.10435702
|
||
38 -0.00472241 0.77123172 -0.05477428 -2.96286570 0.91243561
|
||
39 -0.00031635 -0.87023785 0.25055532 1.85230564 -0.49783935
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00019474 -0.00284685 -0.00467984 -0.00240572 -0.49800156
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00026981 0.01035256 0.02118247 0.00955914 1.81656747
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00050610 -0.00379703 0.01188035 -0.00340065 -0.90578421
|
||
49 0.00008050 -0.00879062 0.00052371 0.02521259 -0.00667395
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00008050 -0.00879062 0.00052371 0.02521259 -0.00667395
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00004621 -0.00883595 -0.00242701 0.02446162 -0.01285225
|
||
55 0.00015076 -0.07807018 -0.00483697 0.31940324 -0.11798754
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00015076 -0.07807018 -0.00483697 0.31940324 -0.11798754
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00043412 -0.07788766 0.00599435 0.32239374 -0.09085125
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00005490 -0.00189416 -0.00305591 -0.00142968 -0.32498996
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00005490 -0.00189416 -0.00305591 -0.00142968 -0.32498996
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00020929 -0.00425052 -0.00834828 -0.00358258 -0.72914038
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.06909820
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07584446
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.65233667
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.54660910
|
||
5 0.18559018 0.69338766 0.02013781 0.13465681 0.00000000
|
||
6 0.69338766 -0.18559018 -0.13465681 0.02013781 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.35713043
|
||
8 -0.67001446 -2.50325610 -0.07245980 -0.48452162 0.00000000
|
||
9 -2.50325610 0.67001446 0.48452162 -0.07245980 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.28009986
|
||
11 0.37819524 1.41298377 0.04706489 0.31471185 0.00000000
|
||
12 1.41298377 -0.37819524 -0.31471185 0.04706489 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.91077448
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179170
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00006589 -0.00024618 0.00018019 0.00120492 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179170
|
||
18 -0.00024618 0.00006589 -0.00120492 0.00018019 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01048191
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08277118
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00028624 0.00106941 -0.00079649 -0.00532594 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08277118
|
||
24 0.00106941 -0.00028624 0.00532594 -0.00079649 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04118035
|
||
26 0.27016254 1.00936037 0.02907859 0.19444170 0.00000000
|
||
27 0.45139968 -0.12082036 -0.08695697 0.01300434 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.23031986
|
||
29 0.12082036 0.45139968 0.01300434 0.08695697 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.12084471 0.45149066 0.01294065 0.08653109 0.00000000
|
||
32 1.00936037 -0.27016254 -0.19444170 0.02907859 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.23031986
|
||
34 0.45149066 -0.12084471 -0.08653109 0.01294065 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.51225689
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03814409
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08391966
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.66028412
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.54968320
|
||
40 0.04935186 0.18438461 -0.11418635 -0.76353726 0.00000000
|
||
41 0.18438461 -0.04935186 0.76353726 -0.11418635 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.57805533
|
||
43 -0.17979606 -0.67174012 0.41589029 2.78096040 0.00000000
|
||
44 -0.67174012 0.17979606 -2.78096040 0.41589029 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.10351919
|
||
46 0.08798773 0.32873293 -0.22366171 -1.49557315 0.00000000
|
||
47 0.32873293 -0.08798773 1.49557315 -0.22366171 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.26474971
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00214503
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00028176 0.00105268 0.00003648 0.00024394 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00214503
|
||
53 0.00105268 -0.00028176 -0.00024394 0.00003648 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00844135
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07627638
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00119645 -0.00447007 -0.00015755 -0.00105352 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07627638
|
||
59 -0.00447007 0.00119645 0.00105352 -0.00015755 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04691770
|
||
61 0.07232531 0.27021624 -0.16652099 -1.11348663 0.00000000
|
||
62 0.12084437 -0.03234486 0.49796636 -0.07447045 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.37524523
|
||
64 0.03234486 0.12084437 -0.07447045 -0.49796636 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.03244540 0.12122000 -0.07445809 -0.49788372 0.00000000
|
||
67 0.27021624 -0.07232531 1.11348663 -0.16652099 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.37524523
|
||
69 0.12122000 -0.03244540 0.49788372 -0.07445809 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.83721216
|
||
11 12 13 14 15
|
||
1 2.86272260 -0.55596931 -0.05104568 0.00000000 0.00000000
|
||
2 1.28381234 -0.32360410 -0.08973232 0.00000000 0.00000000
|
||
3 -6.70910642 1.42994020 0.19227310 0.00000000 0.00000000
|
||
4 0.73290227 -0.30587554 -0.02534137 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.15416076 2.15943259
|
||
6 0.00000000 0.00000000 0.00000000 2.15943259 -0.15416076
|
||
7 -0.04580528 -0.10087122 -1.72244980 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.58524563 -8.19792564
|
||
9 0.00000000 0.00000000 0.00000000 -8.19792564 0.58524563
|
||
10 0.17345871 0.37662639 6.53957759 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.11125694 1.55845012
|
||
12 0.00000000 0.00000000 0.00000000 1.55845012 -0.11125694
|
||
13 0.00678760 -0.12445805 -1.20077883 0.00000000 0.00000000
|
||
14 0.05923031 -0.01123484 -0.00671022 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00014731 -0.00206353
|
||
17 0.05923031 -0.01123484 -0.00671022 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00206353 0.00014731
|
||
19 0.06314917 -0.00486415 0.01729032 0.00000000 0.00000000
|
||
20 0.96729942 -0.18127035 0.03624310 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00095047 0.01331393
|
||
23 0.96729942 -0.18127035 0.03624310 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01331393 -0.00095047
|
||
25 0.94770712 -0.21026053 -0.11754540 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.22786282 3.19182641
|
||
27 0.00000000 0.00000000 0.00000000 1.42742817 -0.10190335
|
||
28 -0.03085158 -0.06538536 -1.13816073 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.10190335 1.42742817
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.10191909 1.42764864
|
||
32 0.00000000 0.00000000 0.00000000 3.19182641 -0.22786282
|
||
33 -0.03085158 -0.06538536 -1.13816073 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.42764864 -0.10191909
|
||
35 -0.07027170 -0.14968170 -2.54812663 0.00000000 0.00000000
|
||
36 0.71880214 2.92180586 -0.07360429 0.00000000 0.00000000
|
||
37 0.24154515 1.27530394 -0.08057145 0.00000000 0.00000000
|
||
38 -1.48979436 -6.60108555 0.15485832 0.00000000 0.00000000
|
||
39 -0.01291670 0.66465370 0.05992251 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.04359104 0.61060875
|
||
41 0.00000000 0.00000000 0.00000000 0.61060875 -0.04359104
|
||
42 0.09717903 0.00480853 1.22896124 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.16415072 -2.29936850
|
||
44 0.00000000 0.00000000 0.00000000 -2.29936850 0.16415072
|
||
45 -0.36159685 -0.01891093 -4.63476760 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.02845561 0.39859668
|
||
47 0.00000000 0.00000000 0.00000000 0.39859668 -0.02845561
|
||
48 0.10126818 -0.05575295 0.74909968 0.00000000 0.00000000
|
||
49 0.01508554 0.06082441 -0.01203536 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00048831 0.00684007
|
||
52 0.01508554 0.06082441 -0.01203536 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00684007 -0.00048831
|
||
54 0.02212971 0.06210011 0.02562949 0.00000000 0.00000000
|
||
55 0.24490390 0.98519291 0.06109680 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00302362 -0.04235391
|
||
58 0.24490390 0.98519291 0.06109680 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.04235391 0.00302362
|
||
60 0.21340713 0.97742415 -0.17193297 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.06453026 0.90391835
|
||
62 0.00000000 0.00000000 0.00000000 0.40424457 -0.02885881
|
||
63 0.06330324 0.00421581 0.81218231 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.02885881 0.40424457
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.02891806 0.40507458
|
||
67 0.00000000 0.00000000 0.00000000 0.90391835 -0.06453026
|
||
68 0.06330324 0.00421581 0.81218231 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.40507458 -0.02891806
|
||
70 0.14512199 0.00920886 1.82121329 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.03237094 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.03610572 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.12698141 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.17328600 0.00000000 0.00000000
|
||
5 0.18208359 -0.58855730 0.00000000 0.00000000 0.00000000
|
||
6 -0.58855730 -0.18208359 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.19277056 0.00000000 0.00000000
|
||
8 -0.69391742 2.24298178 0.00000000 0.00000000 0.00000000
|
||
9 2.24298178 0.69391742 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -4.54148199 0.00000000 0.00000000
|
||
11 0.13983848 -0.45200647 0.00000000 0.00000000 0.00000000
|
||
12 -0.45200647 -0.13983848 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.97788255 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.04007918 0.12725750 0.00007303
|
||
15 0.00000000 0.00000000 0.00000000 0.00008433 -0.14694430
|
||
16 0.00332861 -0.01075921 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.04007918 -0.12725750 -0.00007303
|
||
18 -0.01075921 -0.00332861 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.07568768 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.28090030 -0.93424616 -0.00053612
|
||
21 0.00000000 0.00000000 0.00000000 -0.00061906 1.07877454
|
||
22 -0.02228029 0.07201761 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.28090030 0.93424616 0.00053612
|
||
24 0.07201761 0.02228029 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.52484781 0.00000000 0.00000000
|
||
26 0.26835841 -0.86742745 0.00000000 0.00000000 0.00000000
|
||
27 -0.38792535 -0.12001353 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.78726236 0.00000791 0.00000000
|
||
29 0.12001353 -0.38792535 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000914
|
||
31 0.11975310 -0.38708354 0.00000000 0.00000000 0.00000000
|
||
32 -0.86742745 -0.26835841 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.78726236 -0.00000791 -0.00000000
|
||
34 -0.38708354 -0.11975310 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.75445616 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.05456205 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.07144220 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.11726671 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.16923304 0.00000000 0.00000000
|
||
40 -0.64909531 2.09810115 0.00000000 0.00000000 0.00000000
|
||
41 2.09810115 0.64909531 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.57071821 0.00000000 0.00000000
|
||
43 2.45277610 -7.92822301 0.00000000 0.00000000 0.00000000
|
||
44 -7.92822301 -2.45277610 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -5.93861117 0.00000000 0.00000000
|
||
46 -0.45576695 1.47319683 0.00000000 0.00000000 0.00000000
|
||
47 1.47319683 0.45576695 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 1.18524347 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.02609659 0.00032100 0.00000018
|
||
50 0.00000000 0.00000000 0.00000000 0.00000021 -0.00037066
|
||
51 0.00079192 -0.00255976 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02609659 -0.00032100 -0.00000018
|
||
53 -0.00255976 -0.00079192 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.04078744 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.15359816 -0.00224133 -0.00000129
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000149 0.00258806
|
||
57 -0.00507993 0.01642009 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.15359816 0.00224133 0.00000129
|
||
59 0.01642009 0.00507993 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.29408574 0.00000000 0.00000000
|
||
61 -0.95807949 3.09684520 0.00000000 0.00000000 0.00000000
|
||
62 1.38495127 0.42846617 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.03688776 0.00000245 0.00000000
|
||
64 -0.42846617 1.38495127 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000283
|
||
66 -0.42838973 1.38470417 0.00000000 0.00000000 0.00000000
|
||
67 3.09684520 0.95807949 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.03688776 -0.00000245 -0.00000000
|
||
69 1.38470417 0.42838973 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.31386823 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 0.09792045 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.05773826 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.06102250 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.06703959 0.00000000 0.00000000
|
||
5 -0.00780612 -0.00834269 0.00000000 0.00000000 0.00000000
|
||
6 0.00834269 -0.00780612 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.03552796 0.00000000 0.00000000
|
||
8 0.03000065 0.03206280 0.00000000 0.00000000 0.00000000
|
||
9 -0.03206280 0.03000065 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.12277767 0.00000000 0.00000000
|
||
11 -0.00677140 -0.00723684 0.00000000 0.00000000 0.00000000
|
||
12 0.00723684 -0.00677140 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.03852863 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.04636351 -0.00029601 -0.00000010
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000011 0.00034180
|
||
16 0.09997674 0.10684882 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.04636351 0.00029601 0.00000010
|
||
18 -0.10684882 0.09997674 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.11035271 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.41046619 0.00224103 0.00000073
|
||
21 0.00000000 0.00000000 0.00000000 0.00000085 -0.00258772
|
||
22 -0.73435856 -0.78483599 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.41046619 -0.00224103 -0.00000073
|
||
24 0.78483599 -0.73435856 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.75430928 0.00000000 0.00000000
|
||
26 -0.01144823 -0.01223514 0.00000000 0.00000000 0.00000000
|
||
27 0.00547172 -0.00511980 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.02531904 -0.00000260 -0.00000000
|
||
29 -0.00511980 -0.00547172 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000300
|
||
31 -0.00505927 -0.00540703 0.00000000 0.00000000 0.00000000
|
||
32 0.01223514 -0.01144823 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.02531904 0.00000260 0.00000000
|
||
34 0.00540703 -0.00505927 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.05417792 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.12168988 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.04037167 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.21588572 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.05455990 0.00000000 0.00000000
|
||
40 0.10786037 0.11527434 0.00000000 0.00000000 0.00000000
|
||
41 -0.11527434 0.10786037 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.63996055 0.00000000 0.00000000
|
||
43 -0.41261884 -0.44098093 0.00000000 0.00000000 0.00000000
|
||
44 0.44098093 -0.41261884 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 2.44907038 0.00000000 0.00000000
|
||
46 0.08571505 0.09160683 0.00000000 0.00000000 0.00000000
|
||
47 -0.09160683 0.08571505 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.51999358 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.04133643 0.13011814 0.00004267
|
||
50 0.00000000 0.00000000 0.00000000 0.00004928 -0.15024749
|
||
51 -0.00504844 -0.00539546 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.04133643 -0.13011814 -0.00004267
|
||
53 0.00539546 -0.00504844 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.10347059 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.38335473 -0.93563688 -0.00030686
|
||
56 0.00000000 0.00000000 0.00000000 -0.00035433 1.08038041
|
||
57 0.03526857 0.03769282 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.38335473 0.93563688 0.00030686
|
||
59 -0.03769282 0.03526857 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.64564966 0.00000000 0.00000000
|
||
61 0.15758877 0.16842091 0.00000000 0.00000000 0.00000000
|
||
62 -0.07532012 0.07047584 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.41827797 -0.00000748 -0.00000000
|
||
64 0.07047584 0.07532012 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000863
|
||
66 0.07043323 0.07527458 0.00000000 0.00000000 0.00000000
|
||
67 -0.16842091 0.15758877 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.41827797 0.00000748 0.00000000
|
||
69 -0.07527458 0.07043323 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.93455291 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 0.15936791 1.67244667 0.57561299
|
||
2 0.00000000 0.00000000 0.00392110 -0.21789085 0.00321451
|
||
3 0.00000000 0.00000000 -0.47536343 -5.65047475 -2.29551292
|
||
4 0.00000000 0.00000000 0.23177398 0.45073946 0.30488155
|
||
5 -0.00186725 0.09072577 0.00000000 0.00000000 0.00000000
|
||
6 0.09072577 0.00186725 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.83261326 0.01404172 -0.00753943
|
||
8 0.00726346 -0.35291617 0.00000000 0.00000000 0.00000000
|
||
9 -0.35291617 -0.00726346 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -3.22842500 -0.07086907 0.04586731
|
||
11 -0.00166412 0.08085594 0.00000000 0.00000000 0.00000000
|
||
12 0.08085594 0.00166412 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.78956424 0.02576051 0.00646555
|
||
14 0.00000000 0.00000000 0.04067954 0.11962532 0.04288267
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00013817 -0.00671354 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.04067954 0.11962532 0.04288267
|
||
18 -0.00671354 -0.00013817 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.05683405 0.11928829 0.04173769
|
||
20 0.00000000 0.00000000 -0.18046819 1.75234987 0.71418298
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00104709 0.05087613 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.18046819 1.75234987 0.71418298
|
||
24 0.05087613 0.00104709 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.58603350 1.77166729 0.68729986
|
||
26 -0.00271016 0.13168109 0.00000000 0.00000000 0.00000000
|
||
27 0.05888957 0.00121202 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.54297784 0.00911252 -0.00710005
|
||
29 -0.00121202 0.05888957 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00121059 0.05882009 0.00000000 0.00000000 0.00000000
|
||
32 0.13168109 0.00271016 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.54297784 0.00911252 -0.00710005
|
||
34 0.05882009 0.00121059 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.20884556 0.01712477 -0.00738000
|
||
36 0.00000000 0.00000000 -0.11343056 0.69059926 -1.63114132
|
||
37 0.00000000 0.00000000 -0.02601600 -0.17558028 0.22471689
|
||
38 0.00000000 0.00000000 0.40714527 -2.04339105 5.63144527
|
||
39 0.00000000 0.00000000 -0.23014076 0.06574486 -0.51350748
|
||
40 0.00036808 -0.01788407 0.00000000 0.00000000 0.00000000
|
||
41 -0.01788407 -0.00036808 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.92734571 -0.02616969 0.00154561
|
||
43 -0.00141032 0.06852465 0.00000000 0.00000000 0.00000000
|
||
44 0.06852465 0.00141032 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -3.55729781 0.12063561 -0.00913436
|
||
46 0.00030372 -0.01475733 0.00000000 0.00000000 0.00000000
|
||
47 -0.01475733 -0.00030372 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.81897117 -0.01837525 0.02213532
|
||
49 0.00000000 0.00000000 -0.05626703 0.04751803 -0.11417806
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00308394 -0.14984217 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.05626703 0.04751803 -0.11417806
|
||
53 -0.14984217 -0.00308394 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.09677143 0.04724305 -0.11348400
|
||
55 0.00000000 0.00000000 0.32499888 0.63680717 -1.75982315
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.02218502 1.07792383 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.32499888 0.63680717 -1.75982315
|
||
59 1.07792383 0.02218502 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.82019890 0.67479049 -1.75463876
|
||
61 0.00053754 -0.02611801 0.00000000 0.00000000 0.00000000
|
||
62 -0.01168033 -0.00024040 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.60585908 -0.01857036 -0.00054971
|
||
64 0.00024040 -0.01168033 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00023913 -0.01161887 0.00000000 0.00000000 0.00000000
|
||
67 -0.02611801 -0.00053754 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.60585908 -0.01857036 -0.00054971
|
||
69 -0.01161887 -0.00023913 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.34992808 -0.03334343 0.00187858
|
||
31 32 33 34 35
|
||
1 -0.00403521 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.04338267 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.15725124 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.03186239 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 -0.00000000 -0.09416418 -3.86489649 -0.24843989 1.39316920
|
||
6 0.00000000 -3.86489649 0.09416418 1.39316920 0.24843989
|
||
7 3.21345877 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.29302626 12.02703794 0.77577181 -4.35027321
|
||
9 -0.00000000 12.02703794 -0.29302626 -4.35027321 -0.77577181
|
||
10 -9.97253096 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.02950486 -1.21100448 -0.08222392 0.46108470
|
||
12 0.00000000 -1.21100448 0.02950486 0.46108470 0.08222392
|
||
13 0.97344090 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00263480 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00001193 0.00048984 -0.00027874 0.00156310
|
||
17 0.00263480 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00048984 -0.00001193 0.00156310 0.00027874
|
||
19 -0.00233549 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.05101919 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00004677 0.00191969 -0.00103371 0.00579668
|
||
23 0.05101919 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00191969 -0.00004677 0.00579668 0.00103371
|
||
25 0.02816065 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -0.00000000 -0.14089850 -5.78307099 -0.37090175 2.07989504
|
||
27 0.00000000 -2.58626797 0.06301173 0.93015734 0.16587230
|
||
28 2.14669884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 -0.00000000 -0.06301173 -2.58626797 -0.16587230 0.93015734
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 -0.06303461 -2.58720722 -0.16533168 0.92712569
|
||
32 0.00000000 -5.78307099 0.14089850 2.07989504 0.37090175
|
||
33 2.14669884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 -2.58720722 0.06303461 0.92712569 0.16533168
|
||
35 4.81248282 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
36 0.00279902 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.02912497 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.11945719 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.02066005 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.03229081 -1.32535159 0.67978715 -3.81202282
|
||
41 0.00000000 -1.32535159 0.03229081 -3.81202282 -0.67978715
|
||
42 -2.32906739 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.10020434 4.11281017 -2.11771990 11.87547682
|
||
44 -0.00000000 4.11281017 -0.10020434 11.87547682 2.11771990
|
||
45 7.18727980 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.00957652 -0.39306095 0.21465046 -1.20368922
|
||
47 0.00000000 -0.39306095 0.00957652 -1.20368922 -0.21465046
|
||
48 -0.63852743 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00420816 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00003438 -0.00141115 -0.00010001 0.00056082
|
||
52 0.00420816 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00141115 0.00003438 0.00056082 0.00010001
|
||
54 -0.00393248 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.05672181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00014825 -0.00608496 -0.00040640 0.00227897
|
||
58 0.05672181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00608496 0.00014825 0.00227897 0.00040640
|
||
60 0.01537395 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.04854131 -1.99234071 1.01936246 -5.71624946
|
||
62 0.00000000 -0.89100185 0.02170833 -2.55638447 -0.45587275
|
||
63 -1.56116266 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -0.02170833 -0.89100185 0.45587275 -2.55638447
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.02177689 -0.89381591 0.45567156 -2.55525627
|
||
67 0.00000000 -1.99234071 0.04854131 -5.71624946 -1.01936246
|
||
68 -1.56116266 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 -0.89381591 0.02177689 -2.55525627 -0.45567156
|
||
70 -3.51044967 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 -0.01426546 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.04169042 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.13165782 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.18007046 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 2.77475152 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 -8.75349380 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 1.05892011 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00727088 0.00000000 0.00000000 -0.00001097 -0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001267
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00727088 0.00000000 0.00000000 0.00001097 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00890057 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.01852611 0.00000000 0.00000000 0.00001332 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00001538
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.01852611 0.00000000 0.00000000 -0.00001332 -0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.04290983 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.48385855 0.62520467 -0.00000000 0.00000000
|
||
27 0.00000000 0.83880011 -0.64916438 0.00000000 0.00000000
|
||
28 1.85179352 0.00000000 0.00000000 0.86602539 0.00017119
|
||
29 0.00000000 -0.64916438 -0.83880011 0.00000000 -0.00000000
|
||
30 0.00000000 -0.00000000 -0.00000000 -0.00019768 0.99999998
|
||
31 0.00000000 0.00000001 0.00000002 0.00000000 0.00000000
|
||
32 0.00000000 -0.62520467 0.48385855 -0.00000000 -0.00000000
|
||
33 1.85179352 -0.00000000 -0.00000000 -0.86602539 -0.00017119
|
||
34 0.00000000 -0.00000002 0.00000002 0.00000000 0.00000000
|
||
35 4.10689214 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.01753170 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.05222388 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.16402565 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.18198579 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
42 3.52118368 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -11.06978441 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 1.27228174 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00608222 0.00000000 0.00000000 -0.00000345 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000398
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00608222 0.00000000 0.00000000 0.00000345 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00719998 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00582966 0.00000000 0.00000000 -0.00000160 -0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000185
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00582966 0.00000000 0.00000000 0.00000160 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.04876185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000107 0.00000138 0.00000000 0.00000000
|
||
62 0.00000000 0.00000185 -0.00000143 0.00000000 0.00000000
|
||
63 2.35614829 0.00000000 0.00000000 -0.00002269 -0.00000000
|
||
64 0.00000000 -0.00000143 -0.00000185 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000001 -0.00002620
|
||
66 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 -0.00000138 0.00000107 0.00000000 0.00000000
|
||
68 2.35614829 0.00000000 0.00000000 0.00002269 0.00000000
|
||
69 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
70 5.24052496 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 0.00297456 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.00485005 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.01194474 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.01162323 0.00000000 0.00000000
|
||
5 -0.00014203 0.00063020 0.00000000 0.00000000 0.00000000
|
||
6 -0.00063020 -0.00014203 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.02935117 0.00000000 0.00000000
|
||
8 0.00044475 -0.00197344 0.00000000 0.00000000 0.00000000
|
||
9 0.00197344 0.00044475 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.09368426 0.00000000 0.00000000
|
||
11 -0.00007420 0.00032926 0.00000000 0.00000000 0.00000000
|
||
12 -0.00032926 -0.00007420 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.01720020 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00081598 0.00000329 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000380
|
||
16 -0.00000308 0.00001368 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00081598 -0.00000329 -0.00000000
|
||
18 -0.00001368 -0.00000308 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.00125422 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.00106425 0.00000155 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000179
|
||
22 -0.00000746 0.00003309 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00106425 -0.00000155 -0.00000000
|
||
24 -0.00003309 -0.00000746 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.00240623 0.00000000 0.00000000
|
||
26 0.13443750 -0.59652115 0.00000000 0.00000000 0.00000000
|
||
27 0.26677234 0.06012227 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.65242913 0.00002269 0.00000002
|
||
29 0.06012227 -0.26677234 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000002 -0.00002620
|
||
31 -0.24092575 1.06902689 0.00000000 0.00000000 0.00000000
|
||
32 0.59652115 0.13443750 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.65242913 -0.00002269 -0.00000002
|
||
34 -1.06902689 -0.24092575 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.04063554 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.12513583 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.05771183 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.05437975 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.03025715 0.00000000 0.00000000
|
||
40 0.00331880 -0.01472605 0.00000000 0.00000000 0.00000000
|
||
41 0.01472605 0.00331880 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.09142734 0.00000000 0.00000000
|
||
43 -0.01020915 0.04529966 0.00000000 0.00000000 0.00000000
|
||
44 -0.04529966 -0.01020915 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.28325916 0.00000000 0.00000000
|
||
46 0.00156916 -0.00696261 0.00000000 0.00000000 0.00000000
|
||
47 0.00696261 0.00156916 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.04524507 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00464771 0.00001193 0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000001 -0.00001378
|
||
51 -0.00001404 0.00006228 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00464771 -0.00001193 -0.00000001
|
||
53 -0.00006228 -0.00001404 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00609835 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.00185765 -0.00001331 -0.00000001
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000001 0.00001537
|
||
57 -0.00000624 0.00002769 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00185765 0.00001331 0.00000001
|
||
59 -0.00002769 -0.00000624 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.00091762 0.00000000 0.00000000
|
||
61 0.00454653 -0.02017369 0.00000000 0.00000000 0.00000000
|
||
62 0.00902195 0.00203327 0.00000000 -0.00000000 -0.00000000
|
||
63 0.00000000 0.00000000 -0.06496036 0.86602508 0.00074757
|
||
64 0.00203327 -0.00902195 0.00000000 -0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00086322 -0.99999963
|
||
66 0.00197956 -0.00878363 0.00000000 0.00000000 0.00000000
|
||
67 0.02017369 0.00454653 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.06496036 -0.86602508 -0.00074757
|
||
69 0.00878363 0.00197956 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.11174743 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.12678250
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.05805465
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.05656675
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03038562
|
||
5 0.00000000 -0.00000000 0.01414650 -0.00289144 0.00000000
|
||
6 0.00000000 0.00000000 -0.00289144 -0.01414650 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.08842394
|
||
8 -0.00000000 0.00000000 -0.04334964 0.00886035 0.00000000
|
||
9 -0.00000000 -0.00000000 0.00886035 0.04334964 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.27308337
|
||
11 0.00000000 0.00000000 0.00675748 -0.00138118 0.00000000
|
||
12 0.00000000 0.00000000 -0.00138118 -0.00675748 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.04428435
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00458532
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00006307 -0.00001289 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00458532
|
||
18 0.00000000 0.00000000 -0.00001289 -0.00006307 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00614979
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.00137738
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00002553 -0.00000522 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.00137738
|
||
24 0.00000000 0.00000000 -0.00000522 -0.00002553 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00048011
|
||
26 0.00000165 -0.00000055 0.01900170 -0.00388381 0.00000000
|
||
27 -0.00000074 -0.00000222 -0.00173689 -0.00849782 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.04477208
|
||
29 -0.00000222 0.00000074 0.00849782 -0.00173689 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.00000000 0.00873653 -0.00178568 0.00000000
|
||
32 0.00000055 0.00000165 -0.00388381 -0.01900170 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.04477208
|
||
34 0.00000000 0.00000000 -0.00178568 -0.00873653 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.13336621
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028671
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00332306
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.01326796
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01067479
|
||
40 0.00000000 0.00000000 -0.00062232 0.00012720 0.00000000
|
||
41 0.00000000 0.00000000 0.00012720 0.00062232 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.03123545
|
||
43 0.00000000 0.00000000 0.00194940 -0.00039844 0.00000000
|
||
44 0.00000000 0.00000000 -0.00039844 -0.00194940 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.09951246
|
||
46 0.00000000 0.00000000 -0.00032035 0.00006548 0.00000000
|
||
47 0.00000000 0.00000000 0.00006548 0.00032035 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.01801910
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00066386
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000973 -0.00000199 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00066386
|
||
53 0.00000000 0.00000000 -0.00000199 -0.00000973 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00135068
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.00103303
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00003104 -0.00000635 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.00103303
|
||
59 0.00000000 0.00000000 -0.00000635 -0.00003104 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00238291
|
||
61 -0.75020063 0.24939722 0.59910855 -0.12245336 0.00000000
|
||
62 0.33460149 1.00649981 -0.05476279 -0.26792944 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.65125030
|
||
64 1.00649981 -0.33460149 0.26792944 -0.05476279 0.00000000
|
||
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00000004 0.00000001 -1.07363737 0.21944353 0.00000000
|
||
67 -0.24939722 -0.75020063 -0.12245336 -0.59910855 0.00000000
|
||
68 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.65125030
|
||
69 -0.00000001 -0.00000004 0.21944353 1.07363737 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 1.04329574
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.12377365
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.05589758
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.03953117
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.05606296
|
||
5 0.00000000 0.00000000 0.00001665 -0.00008952 0.00000000
|
||
6 0.00000000 0.00000000 -0.00008952 -0.00001665 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.01549830
|
||
8 0.00000000 0.00000000 -0.00004739 0.00025487 0.00000000
|
||
9 0.00000000 0.00000000 0.00025487 0.00004739 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.04787189
|
||
11 0.00000000 0.00000000 0.00001700 -0.00009142 0.00000000
|
||
12 0.00000000 0.00000000 -0.00009142 -0.00001700 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.01421090
|
||
14 1.05379328 0.11312238 0.00000000 0.00000000 0.59395631
|
||
15 0.13062247 -1.21681567 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.22364906 1.20278424 0.00000000
|
||
17 -1.05379328 -0.11312238 0.00000000 0.00000000 0.59395631
|
||
18 0.00000000 0.00000000 1.20278424 0.22364906 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.19544123
|
||
20 -0.51343343 -0.05511594 0.00000000 0.00000000 -0.29230430
|
||
21 -0.06364241 0.59286185 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.10897224 -0.58605251 0.00000000
|
||
23 0.51343343 0.05511594 0.00000000 0.00000000 -0.29230430
|
||
24 0.00000000 0.00000000 -0.58605251 -0.10897224 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.58267725
|
||
26 0.00000000 0.00000000 0.00001441 -0.00007747 0.00000000
|
||
27 0.00000000 0.00000000 -0.00003465 -0.00000644 0.00000000
|
||
28 0.00000797 0.00000086 0.00000000 0.00000000 0.00774729
|
||
29 0.00000000 0.00000000 0.00000644 -0.00003465 0.00000000
|
||
30 0.00000099 -0.00000921 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000840 -0.00004517 0.00000000
|
||
32 0.00000000 0.00000000 -0.00007747 -0.00001441 0.00000000
|
||
33 -0.00000797 -0.00000086 0.00000000 0.00000000 0.00774729
|
||
34 0.00000000 0.00000000 -0.00004517 -0.00000840 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01948429
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.34218951
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12821760
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.22549757
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.06193932
|
||
40 0.00000000 0.00000000 -0.00319678 0.01719226 0.00000000
|
||
41 0.00000000 0.00000000 0.01719226 0.00319678 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.11257504
|
||
43 0.00000000 0.00000000 0.00726221 -0.03905615 0.00000000
|
||
44 0.00000000 0.00000000 -0.03905615 -0.00726221 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.26763618
|
||
46 0.00000000 0.00000000 -0.00181192 0.00974451 0.00000000
|
||
47 0.00000000 0.00000000 0.00974451 0.00181192 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.06726861
|
||
49 0.00131282 0.00014093 0.00000000 0.00000000 0.12668610
|
||
50 0.00016273 -0.00151592 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00567994 -0.03054670 0.00000000
|
||
52 -0.00131282 -0.00014093 0.00000000 0.00000000 0.12668610
|
||
53 0.00000000 0.00000000 -0.03054670 -0.00567994 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.28104272
|
||
55 -0.00062212 -0.00006678 0.00000000 0.00000000 -0.08044514
|
||
56 -0.00007711 0.00071836 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00269163 0.01447556 0.00000000
|
||
58 0.00062212 0.00006678 0.00000000 0.00000000 -0.08044514
|
||
59 0.00000000 0.00000000 0.01447556 0.00269163 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.11294300
|
||
61 0.00000000 0.00000000 -0.00245142 0.01318374 0.00000000
|
||
62 0.00000000 0.00000000 0.00589595 0.00109631 0.00000000
|
||
63 -0.00000342 -0.00000037 0.00000000 0.00000000 0.04126040
|
||
64 0.00000000 0.00000000 -0.00109631 0.00589595 0.00000000
|
||
65 -0.00000042 0.00000395 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00111293 0.00598533 0.00000000
|
||
67 0.00000000 0.00000000 0.01318374 0.00245142 0.00000000
|
||
68 0.00000342 0.00000037 0.00000000 0.00000000 0.04126040
|
||
69 0.00000000 0.00000000 0.00598533 0.00111293 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.09390727
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.33210411
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.11850001
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.23920423
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04533797
|
||
5 0.00000000 0.00000000 0.00139818 -0.01658470 0.00000000
|
||
6 0.00000000 0.00000000 0.01658470 0.00139818 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.12593927
|
||
8 0.00000000 0.00000000 -0.00300234 0.03561262 0.00000000
|
||
9 0.00000000 0.00000000 -0.03561262 -0.00300234 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.29059612
|
||
11 0.00000000 0.00000000 0.00080223 -0.00951579 0.00000000
|
||
12 0.00000000 0.00000000 0.00951579 0.00080223 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.07851165
|
||
14 0.00128349 0.00034666 0.00000000 0.00000000 0.14531461
|
||
15 -0.00040029 0.00148204 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00262850 0.03117828 0.00000000
|
||
17 -0.00128349 -0.00034666 0.00000000 0.00000000 0.14531461
|
||
18 0.00000000 0.00000000 -0.03117828 -0.00262850 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.26463292
|
||
20 -0.00063953 -0.00017273 0.00000000 0.00000000 -0.05020864
|
||
21 0.00019945 -0.00073847 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00130959 -0.01553383 0.00000000
|
||
23 0.00063953 0.00017273 0.00000000 0.00000000 -0.05020864
|
||
24 0.00000000 0.00000000 0.01553383 0.00130959 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.15576374
|
||
26 0.00000000 0.00000000 0.00094908 -0.01125769 0.00000000
|
||
27 0.00000000 0.00000000 0.00503459 0.00042444 0.00000000
|
||
28 -0.00000345 -0.00000093 0.00000000 0.00000000 0.04268123
|
||
29 0.00000000 0.00000000 0.00042444 -0.00503459 0.00000000
|
||
30 0.00000107 -0.00000398 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00043212 -0.00512563 0.00000000
|
||
32 0.00000000 0.00000000 0.01125769 0.00094908 0.00000000
|
||
33 0.00000345 0.00000093 0.00000000 0.00000000 0.04268123
|
||
34 0.00000000 0.00000000 0.00512563 0.00043212 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.09819793
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03013051
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00042838
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.06634998
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.03124463
|
||
40 0.00000000 0.00000000 -0.00007885 0.00093527 0.00000000
|
||
41 0.00000000 0.00000000 -0.00093527 -0.00007885 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.06937735
|
||
43 0.00000000 0.00000000 0.00017831 -0.00211507 0.00000000
|
||
44 0.00000000 0.00000000 0.00211507 0.00017831 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.17397353
|
||
46 0.00000000 0.00000000 -0.00004801 0.00056948 0.00000000
|
||
47 0.00000000 0.00000000 -0.00056948 -0.00004801 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.04694883
|
||
49 -1.02284843 -0.27626398 0.00000000 0.00000000 -0.59794442
|
||
50 0.31900216 -1.18108364 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.10274126 1.21867981 0.00000000
|
||
52 1.02284843 0.27626398 0.00000000 0.00000000 -0.59794442
|
||
53 0.00000000 0.00000000 -1.21867981 -0.10274126 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 1.19123340
|
||
55 0.49608315 0.13398848 0.00000000 0.00000000 0.28382353
|
||
56 -0.15471657 0.57282748 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.04983317 -0.59110305 0.00000000
|
||
58 -0.49608315 -0.13398848 0.00000000 0.00000000 0.28382353
|
||
59 0.00000000 0.00000000 0.59110305 0.04983317 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.58938072
|
||
61 0.00000000 0.00000000 -0.00005794 0.00068723 0.00000000
|
||
62 0.00000000 0.00000000 -0.00030734 -0.00002591 0.00000000
|
||
63 0.00000852 0.00000230 0.00000000 0.00000000 0.02679405
|
||
64 0.00000000 0.00000000 -0.00002591 0.00030734 0.00000000
|
||
65 -0.00000266 0.00000984 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00002678 0.00031768 0.00000000
|
||
67 0.00000000 0.00000000 -0.00068723 -0.00005794 0.00000000
|
||
68 -0.00000852 -0.00000230 0.00000000 0.00000000 0.02679405
|
||
69 0.00000000 0.00000000 -0.00031768 -0.00002678 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.06295364
|
||
61 62 63 64 65
|
||
1 13.98578265 0.00000000 0.00000000 -4.77123579 -1.74409151
|
||
2 -3.18510560 0.00000000 0.00000000 0.99611948 0.35420771
|
||
3 -9.22847346 0.00000000 0.00000000 3.26777866 1.18069683
|
||
4 -3.70519224 0.00000000 0.00000000 1.20823139 0.43558464
|
||
5 0.00000000 -0.12939332 1.33593116 0.00000000 0.00000000
|
||
6 0.00000000 -1.33593116 -0.12939332 0.00000000 0.00000000
|
||
7 -0.14190933 0.00000000 0.00000000 -0.84549206 0.83943332
|
||
8 0.00000000 0.85590059 -8.83681050 0.00000000 0.00000000
|
||
9 0.00000000 8.83681050 0.85590059 -0.00000000 0.00000000
|
||
10 1.04397138 0.00000000 0.00000000 5.61400868 -5.48372107
|
||
11 0.00000000 -0.06319931 0.65250603 0.00000000 0.00000000
|
||
12 0.00000000 -0.65250603 -0.06319931 0.00000000 0.00000000
|
||
13 -0.06602532 0.00000000 0.00000000 -0.41897047 0.39640564
|
||
14 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00010689 0.00110357 0.00000000 0.00000000
|
||
17 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
|
||
18 0.00000000 -0.00110357 -0.00010689 0.00000000 0.00000000
|
||
19 -0.55652762 0.00000000 0.00000000 0.19856531 0.08301345
|
||
20 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00008796 -0.00090820 0.00000000 0.00000000
|
||
23 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
|
||
24 0.00000000 0.00090820 0.00008796 0.00000000 0.00000000
|
||
25 0.91745014 0.00000000 0.00000000 -0.32644148 -0.12110802
|
||
26 0.00000000 -0.48004057 4.95621528 0.00000000 0.00000000
|
||
27 0.00000000 -2.21648685 -0.21468067 0.00000000 0.00000000
|
||
28 -0.26908771 0.00000000 0.00000000 -1.41136738 1.37231821
|
||
29 0.00000000 -0.21468067 2.21648685 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.21465856 2.21625852 0.00000000 0.00000000
|
||
32 0.00000000 -4.95621528 -0.48004057 0.00000000 0.00000000
|
||
33 -0.26908771 0.00000000 0.00000000 -1.41136738 1.37231821
|
||
34 0.00000000 -2.21625852 -0.21465856 0.00000000 0.00000000
|
||
35 -0.59803786 0.00000000 0.00000000 -3.14897544 3.07095258
|
||
36 4.92904843 0.00000000 0.00000000 9.11361581 10.66395180
|
||
37 -1.19476537 0.00000000 0.00000000 -2.03682355 -2.37251244
|
||
38 -3.16265124 0.00000000 0.00000000 -6.04332181 -7.07832869
|
||
39 -1.35038355 0.00000000 0.00000000 -2.36888767 -2.82385604
|
||
40 0.00000000 -0.02391656 0.24692829 0.00000000 0.00000000
|
||
41 0.00000000 -0.24692829 -0.02391656 0.00000000 0.00000000
|
||
42 0.09379007 0.00000000 0.00000000 0.39927974 -0.38827885
|
||
43 0.00000000 0.16799394 -1.73446615 0.00000000 0.00000000
|
||
44 0.00000000 1.73446615 0.16799394 0.00000000 0.00000000
|
||
45 -0.76813344 0.00000000 0.00000000 -2.89216778 2.76149298
|
||
46 0.00000000 -0.01135609 0.11724678 0.00000000 0.00000000
|
||
47 0.00000000 -0.11724678 -0.01135609 0.00000000 0.00000000
|
||
48 0.05293526 0.00000000 0.00000000 0.16704609 -0.17585360
|
||
49 -0.16238583 0.00000000 0.00000000 -0.35895554 -0.44422677
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00062238 -0.00642585 0.00000000 0.00000000
|
||
52 -0.16238583 0.00000000 0.00000000 -0.35895554 -0.44422677
|
||
53 0.00000000 0.00642585 0.00062238 0.00000000 0.00000000
|
||
54 -0.18749962 0.00000000 0.00000000 -0.39001117 -0.41186912
|
||
55 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00050617 0.00522595 0.00000000 0.00000000
|
||
58 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
|
||
59 0.00000000 -0.00522595 -0.00050617 0.00000000 0.00000000
|
||
60 0.31102497 0.00000000 0.00000000 0.61138498 0.68646745
|
||
61 0.00000000 -0.09543833 0.98536027 0.00000000 0.00000000
|
||
62 0.00000000 -0.44066651 -0.04268132 0.00000000 0.00000000
|
||
63 0.20269875 0.00000000 0.00000000 0.74294444 -0.70669059
|
||
64 0.00000000 -0.04268132 0.44066651 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.04255728 0.43938582 0.00000000 0.00000000
|
||
67 0.00000000 -0.98536027 -0.09543833 0.00000000 0.00000000
|
||
68 0.20269875 0.00000000 0.00000000 0.74294444 -0.70669059
|
||
69 0.00000000 -0.43938582 -0.04255728 0.00000000 0.00000000
|
||
70 0.44495323 0.00000000 0.00000000 1.65572398 -1.57232542
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.36488147 54.38597233 54.02555746
|
||
2 0.00000000 0.00000000 0.09820562 -26.41536439 -26.11549912
|
||
3 0.00000000 0.00000000 0.17672225 -31.95717212 -32.00186951
|
||
4 0.00000000 0.00000000 0.17819555 -15.35120394 -15.08495808
|
||
5 -0.08364586 0.29851107 0.00000000 0.00000000 0.00000000
|
||
6 0.29851107 0.08364586 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.86019904 0.06448738 -0.00782210
|
||
8 0.52770862 -1.88325964 0.00000000 0.00000000 0.00000000
|
||
9 -1.88325964 -0.52770862 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -5.10087068 -0.23590410 0.02350632
|
||
11 -0.04208317 0.15018429 0.00000000 0.00000000 0.00000000
|
||
12 0.15018429 0.04208317 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.46842259 0.02523430 0.02220526
|
||
14 0.00000000 0.00000000 0.03442929 3.53910706 3.48529199
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00167554 -0.00597959 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.03442929 3.53910706 3.48529199
|
||
18 -0.00597959 -0.00167554 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.02804619 3.52712966 3.49392433
|
||
20 0.00000000 0.00000000 -0.03978840 3.25755430 3.30199157
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00138904 0.00495715 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.03978840 3.25755430 3.30199157
|
||
24 0.00495715 0.00138904 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.01427761 3.27181271 3.29398901
|
||
26 -0.29248165 1.04379364 0.00000000 0.00000000 0.00000000
|
||
27 0.46679871 0.13080177 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.23847042 0.04568477 -0.00333173
|
||
29 -0.13080177 0.46679871 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.13114684 0.46803016 0.00000000 0.00000000 0.00000000
|
||
32 1.04379364 0.29248165 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.23847042 0.04568477 -0.00333173
|
||
34 0.46803016 0.13114684 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.78276088 0.10975374 -0.01459630
|
||
36 0.00000000 0.00000000 -0.17132436 53.06152300 -55.33037372
|
||
37 0.00000000 0.00000000 0.00951414 -25.77452525 26.74857074
|
||
38 0.00000000 0.00000000 0.19883556 -31.17193457 32.76781692
|
||
39 0.00000000 0.00000000 -0.03407877 -14.98149956 15.45343224
|
||
40 0.36063575 -1.28701851 0.00000000 0.00000000 0.00000000
|
||
41 -1.28701851 -0.36063575 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.34389304 -0.06469746 -0.00625900
|
||
43 -2.39258852 8.53854811 0.00000000 0.00000000 0.00000000
|
||
44 8.53854811 2.39258852 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -8.42990625 0.23656632 0.01778750
|
||
46 0.17767892 -0.63409150 0.00000000 0.00000000 0.00000000
|
||
47 -0.63409150 -0.17767892 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.69787735 -0.02471158 0.02280903
|
||
49 0.00000000 0.00000000 -0.00556805 3.45348009 -3.56997323
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00041209 -0.00147065 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00556805 3.45348009 -3.56997323
|
||
53 -0.00147065 -0.00041209 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.04214650 3.44128059 -3.57832427
|
||
55 0.00000000 0.00000000 -0.00551578 3.17625995 -3.37978662
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00033772 0.00120525 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00551578 3.17625995 -3.37978662
|
||
59 0.00120525 0.00033772 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.04638081 3.19071552 -3.37212738
|
||
61 1.34132738 -4.78686086 0.00000000 0.00000000 0.00000000
|
||
62 -2.14074926 -0.59985984 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.08097635 -0.04578669 -0.00222515
|
||
64 0.59985984 -2.14074926 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.59994199 -2.14104244 0.00000000 0.00000000 0.00000000
|
||
67 -4.78686086 -1.34132738 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.08097635 -0.04578669 -0.00222515
|
||
69 -2.14104244 -0.59994199 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.66300234 -0.11015156 -0.01193366
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.01044511 0.72681199 0.08013343 0.05265842 0.16366731
|
||
2 -0.00091738 0.01955952 0.00567562 -0.35882504 0.10435702
|
||
3 -0.00472241 -0.77123172 -0.05477428 2.96286570 -0.91243561
|
||
4 -0.00031635 0.87023785 0.25055532 -1.85230564 0.49783935
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00019474 -0.00284685 0.00467984 -0.00240572 -0.49800156
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00026981 0.01035256 -0.02118247 0.00955914 1.81656747
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00050610 -0.00379703 -0.01188035 -0.00340065 -0.90578421
|
||
14 0.00008050 0.00879062 0.00052371 -0.02521259 0.00667395
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00008050 0.00879062 0.00052371 -0.02521259 0.00667395
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00004621 0.00883595 -0.00242701 -0.02446162 0.01285225
|
||
20 0.00015076 0.07807018 -0.00483697 -0.31940324 0.11798754
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00015076 0.07807018 -0.00483697 -0.31940324 0.11798754
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00043412 0.07788766 0.00599435 -0.32239374 0.09085125
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00005490 -0.00189416 0.00305591 -0.00142968 -0.32498996
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00005490 -0.00189416 0.00305591 -0.00142968 -0.32498996
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00020929 -0.00425052 0.00834828 -0.00358258 -0.72914038
|
||
36 1.01034800 -0.07207986 -0.07539845 0.01973953 0.13598993
|
||
37 -0.00495214 0.00453062 -0.24340595 0.02929332 0.03802726
|
||
38 -0.00758297 -0.09349296 2.62232489 -0.20094152 -0.34853829
|
||
39 -0.00251684 0.01815755 -2.05614348 0.30055735 0.07242865
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00014063 -0.00686478 -0.03677743 0.06943057 0.59518742
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00050715 0.02143177 0.13231428 -0.24395994 -2.15368173
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00022372 -0.02406976 -0.06736286 0.17506189 1.17776435
|
||
49 0.00071864 0.00094216 -0.02395263 0.00150563 0.00263941
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00071864 0.00094216 -0.02395263 0.00150563 0.00263941
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00071261 0.00167707 -0.02413323 -0.00127650 0.00768320
|
||
55 0.00091620 0.01180747 -0.27731446 0.01169866 0.05725019
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00091620 0.01180747 -0.27731446 0.01169866 0.05725019
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00094513 0.00987408 -0.27618689 0.02155351 0.03514267
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00009180 -0.00430319 -0.02408789 0.04502445 0.38709550
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00009180 -0.00430319 -0.02408789 0.04502445 0.38709550
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00020906 -0.00929950 -0.05387071 0.09912478 0.86777585
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.03814409
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.08391966
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.66028412
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.54968320
|
||
5 0.05333894 -0.18327096 -0.23213796 -0.73630132 0.00000000
|
||
6 0.18327096 0.05333894 -0.73630132 0.23213796 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.57805533
|
||
8 -0.19432159 0.66768296 0.84549442 2.68176149 0.00000000
|
||
9 -0.66768296 -0.19432159 2.68176149 -0.84549442 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.10351919
|
||
11 0.09509616 -0.32674746 -0.45469858 -1.44222495 0.00000000
|
||
12 0.32674746 0.09509616 -1.44222495 0.45469858 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.26474971
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00214503
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00030452 0.00104632 -0.00007416 -0.00023524 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00214503
|
||
18 -0.00104632 -0.00030452 -0.00023524 0.00007416 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00844135
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.07627638
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00129310 -0.00444307 0.00032030 0.00101594 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.07627638
|
||
24 0.00444307 0.00129310 0.00101594 -0.00032030 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04691770
|
||
26 0.07816840 -0.26858419 -0.33853295 -1.07376774 0.00000000
|
||
27 0.12011450 0.03495797 -0.48020353 0.15139654 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.37524523
|
||
29 0.03495797 -0.12011450 -0.15139654 -0.48020353 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.03506663 -0.12048785 -0.15137141 -0.48012384 0.00000000
|
||
32 0.26858419 0.07816840 -1.07376774 0.33853295 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.37524523
|
||
34 0.12048785 0.03506663 -0.48012384 0.15137141 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.83721216
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.06909820
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.07584446
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.65233667
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.54660910
|
||
40 0.20058381 -0.68919975 0.04093966 0.12985350 0.00000000
|
||
41 0.68919975 0.20058381 0.12985350 -0.04093966 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.35713043
|
||
43 -0.72414418 2.48813699 -0.14730894 -0.46723837 0.00000000
|
||
44 -2.48813699 -0.72414418 -0.46723837 0.14730894 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.28009986
|
||
46 0.40874922 -1.40444966 0.09568173 0.30348585 0.00000000
|
||
47 1.40444966 0.40874922 0.30348585 -0.09568173 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.91077448
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179170
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00007121 -0.00024469 -0.00036633 -0.00116194 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179170
|
||
53 0.00024469 0.00007121 -0.00116194 0.00036633 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01048191
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08277118
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00030936 0.00106295 0.00161924 0.00513596 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08277118
|
||
59 -0.00106295 -0.00030936 0.00513596 -0.00161924 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04118035
|
||
61 0.29198868 -1.00326405 0.05911604 0.18750582 0.00000000
|
||
62 0.44867332 0.13058131 0.08385515 -0.02643750 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.23031986
|
||
64 0.13058131 -0.44867332 0.02643750 0.08385515 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.13060762 -0.44876376 0.02630802 0.08344446 0.00000000
|
||
67 1.00326405 0.29198868 0.18750582 -0.05911604 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.23031986
|
||
69 0.44876376 0.13060762 0.08344446 -0.02630802 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.51225689
|
||
11 12 13 14 15
|
||
1 0.71880214 2.92180586 -0.07360429 0.00000000 0.00000000
|
||
2 0.24154515 1.27530394 -0.08057145 0.00000000 0.00000000
|
||
3 -1.48979436 -6.60108555 0.15485832 0.00000000 0.00000000
|
||
4 -0.01291670 0.66465370 0.05992251 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.28789732 -0.54023917
|
||
6 0.00000000 0.00000000 0.00000000 0.54023917 -0.28789732
|
||
7 -0.09717903 -0.00480853 -1.22896124 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 1.08413454 2.03437786
|
||
9 0.00000000 0.00000000 0.00000000 -2.03437786 1.08413454
|
||
10 0.36159685 0.01891093 4.63476760 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.18793526 -0.35266042
|
||
12 0.00000000 0.00000000 0.00000000 0.35266042 -0.18793526
|
||
13 -0.10126818 0.05575295 -0.74909968 0.00000000 0.00000000
|
||
14 0.01508554 0.06082441 -0.01203536 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00322504 0.00605179
|
||
17 0.01508554 0.06082441 -0.01203536 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00605179 0.00322504
|
||
19 0.02212971 0.06210011 0.02562949 0.00000000 0.00000000
|
||
20 0.24490390 0.98519291 0.06109680 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.01996954 -0.03747283
|
||
23 0.24490390 0.98519291 0.06109680 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.03747283 -0.01996954
|
||
25 0.21340713 0.97742415 -0.17193297 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.42619054 -0.79974631
|
||
27 0.00000000 0.00000000 0.00000000 0.35765742 -0.19059820
|
||
28 -0.06330324 -0.00421581 -0.81218231 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.19059820 -0.35765742
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.19098954 -0.35839177
|
||
32 0.00000000 0.00000000 0.00000000 0.79974631 -0.42619054
|
||
33 -0.06330324 -0.00421581 -0.81218231 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.35839177 -0.19098954
|
||
35 -0.14512199 -0.00920886 -1.82121329 0.00000000 0.00000000
|
||
36 2.86272260 -0.55596931 -0.05104568 0.00000000 0.00000000
|
||
37 1.28381234 -0.32360410 -0.08973232 0.00000000 0.00000000
|
||
38 -6.70910642 1.42994020 0.19227310 0.00000000 0.00000000
|
||
39 0.73290227 -0.30587554 -0.02534137 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -1.01815584 -1.91056886
|
||
41 0.00000000 0.00000000 0.00000000 1.91056886 -1.01815584
|
||
42 0.04580528 0.10087122 1.72244980 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 3.86525879 7.25315598
|
||
44 0.00000000 0.00000000 0.00000000 -7.25315598 3.86525879
|
||
45 -0.17345871 -0.37662639 -6.53957759 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.73479723 -1.37884659
|
||
47 0.00000000 0.00000000 0.00000000 1.37884659 -0.73479723
|
||
48 -0.00678760 0.12445805 1.20077883 0.00000000 0.00000000
|
||
49 0.05923031 -0.01123484 -0.00671022 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00097294 -0.00182572
|
||
52 0.05923031 -0.01123484 -0.00671022 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00182572 -0.00097294
|
||
54 0.06314917 -0.00486415 0.01729032 0.00000000 0.00000000
|
||
55 0.96729942 -0.18127035 0.03624310 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00627742 0.01177957
|
||
58 0.96729942 -0.18127035 0.03624310 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01177957 0.00627742
|
||
60 0.94770712 -0.21026053 -0.11754540 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.50492157 -2.82398449
|
||
62 0.00000000 0.00000000 0.00000000 1.26292426 -0.67302139
|
||
63 0.03085158 0.06538536 1.13816073 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.67302139 -1.26292426
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.67312534 -1.26311932
|
||
67 0.00000000 0.00000000 0.00000000 2.82398449 -1.50492157
|
||
68 0.03085158 0.06538536 1.13816073 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.26311932 -0.67312534
|
||
70 0.07027170 0.14968170 2.54812663 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.05456205 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.07144220 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.11726671 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.16923304 0.00000000 0.00000000
|
||
5 -0.42493976 2.15471097 0.00000000 0.00000000 0.00000000
|
||
6 -2.15471097 -0.42493976 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.57071821 0.00000000 0.00000000
|
||
8 1.60574584 -8.14213798 0.00000000 0.00000000 0.00000000
|
||
9 8.14213798 1.60574584 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -5.93861117 0.00000000 0.00000000
|
||
11 -0.29837451 1.51294583 0.00000000 0.00000000 0.00000000
|
||
12 -1.51294583 -0.29837451 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 1.18524347 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.02609659 0.00032100 -0.00000007
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000008 -0.00037066
|
||
16 -0.00051844 0.00262883 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.02609659 -0.00032100 0.00000007
|
||
18 -0.00262883 -0.00051844 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.04078744 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.15359816 -0.00224133 0.00000048
|
||
21 0.00000000 0.00000000 0.00000000 0.00000056 0.00258806
|
||
22 0.00332565 -0.01686312 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.15359816 0.00224133 -0.00000048
|
||
24 0.01686312 0.00332565 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.29408574 0.00000000 0.00000000
|
||
26 -0.62722079 3.18040258 0.00000000 0.00000000 0.00000000
|
||
27 -1.42231927 -0.28050166 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.03688776 -0.00000245 0.00000000
|
||
29 -0.28050166 1.42231927 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000283
|
||
31 -0.28045162 1.42206550 0.00000000 0.00000000 0.00000000
|
||
32 -3.18040258 -0.62722079 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.03688776 0.00000245 -0.00000000
|
||
34 -1.42206550 -0.28045162 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.31386823 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.03237094 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.03610572 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.12698141 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.17328600 0.00000000 0.00000000
|
||
40 0.11920369 -0.60443744 0.00000000 0.00000000 0.00000000
|
||
41 0.60443744 0.11920369 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.19277056 0.00000000 0.00000000
|
||
43 -0.45428322 2.30350069 0.00000000 0.00000000 0.00000000
|
||
44 -2.30350069 -0.45428322 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -4.54148199 0.00000000 0.00000000
|
||
46 0.09154731 -0.46420226 0.00000000 0.00000000 0.00000000
|
||
47 0.46420226 0.09154731 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.97788255 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.04007918 0.12725752 -0.00002751
|
||
50 0.00000000 0.00000000 0.00000000 -0.00003177 -0.14694432
|
||
51 -0.00217912 0.01104951 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.04007918 -0.12725752 0.00002751
|
||
53 -0.01104951 -0.00217912 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.07568768 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.28090030 -0.93424629 0.00020196
|
||
56 0.00000000 0.00000000 0.00000000 0.00023321 1.07877469
|
||
57 0.01458612 -0.07396075 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.28090030 0.93424629 -0.00020196
|
||
59 0.07396075 0.01458612 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.52484781 0.00000000 0.00000000
|
||
61 0.17568477 -0.89083190 0.00000000 0.00000000 0.00000000
|
||
62 0.39839214 0.07856862 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.78726236 -0.00000791 0.00000000
|
||
64 0.07856862 -0.39839214 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000914
|
||
66 0.07839812 -0.39752762 0.00000000 0.00000000 0.00000000
|
||
67 0.89083190 0.17568477 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.78726236 0.00000791 -0.00000000
|
||
69 0.39752762 0.07839812 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.75445616 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 -0.12168988 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.04037167 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.21588572 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.05455990 0.00000000 0.00000000
|
||
5 0.06463257 -0.14403008 0.00000000 0.00000000 0.00000000
|
||
6 -0.14403008 -0.06463257 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.63996055 0.00000000 0.00000000
|
||
8 -0.24725131 0.55098573 0.00000000 0.00000000 0.00000000
|
||
9 0.55098573 0.24725131 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 2.44907038 0.00000000 0.00000000
|
||
11 0.05136256 -0.11445859 0.00000000 0.00000000 0.00000000
|
||
12 -0.11445859 -0.05136256 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.51999358 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.04133643 0.13011807 -0.00013773
|
||
15 0.00000000 0.00000000 0.00000000 0.00015903 0.15024741
|
||
16 0.00302515 -0.00674138 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.04133643 -0.13011807 0.00013773
|
||
18 -0.00674138 -0.00302515 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.10347059 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.38335473 -0.93563640 0.00099036
|
||
21 0.00000000 0.00000000 0.00000000 -0.00114356 -1.08037986
|
||
22 -0.02113379 0.04709547 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.38335473 0.93563640 -0.00099036
|
||
24 0.04709547 0.02113379 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.64564966 0.00000000 0.00000000
|
||
26 0.09443105 -0.21043432 0.00000000 0.00000000 0.00000000
|
||
27 -0.09410909 -0.04223085 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.41827797 0.00000748 -0.00000001
|
||
29 0.04223085 -0.09410909 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000001 0.00000863
|
||
31 0.04220531 -0.09405219 0.00000000 0.00000000 0.00000000
|
||
32 -0.21043432 -0.09443105 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.41827797 -0.00000748 0.00000001
|
||
34 -0.09405219 -0.04220531 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.93455291 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.09792045 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.05773826 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.06102250 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.06703959 0.00000000 0.00000000
|
||
40 -0.00467762 0.01042381 0.00000000 0.00000000 0.00000000
|
||
41 0.01042381 0.00467762 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.03552796 0.00000000 0.00000000
|
||
43 0.01797712 -0.04006102 0.00000000 0.00000000 0.00000000
|
||
44 -0.04006102 -0.01797712 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.12277767 0.00000000 0.00000000
|
||
46 -0.00405759 0.00904211 0.00000000 0.00000000 0.00000000
|
||
47 0.00904211 0.00405759 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.03852863 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.04636351 -0.00029601 0.00000031
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000036 -0.00034180
|
||
51 -0.05990851 0.13350277 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.04636351 0.00029601 -0.00000031
|
||
53 0.13350277 0.05990851 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11035271 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.41046619 0.00224103 -0.00000237
|
||
56 0.00000000 0.00000000 0.00000000 0.00000274 0.00258772
|
||
57 0.44004562 -0.98061708 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.41046619 -0.00224103 0.00000237
|
||
59 -0.98061708 -0.44004562 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.75430928 0.00000000 0.00000000
|
||
61 -0.00686006 0.01528726 0.00000000 0.00000000 0.00000000
|
||
62 0.00683667 0.00306791 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.02531904 0.00000260 -0.00000000
|
||
64 -0.00306791 0.00683667 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000300
|
||
66 -0.00303164 0.00675584 0.00000000 0.00000000 0.00000000
|
||
67 0.01528726 0.00686006 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.02531904 -0.00000260 0.00000000
|
||
69 0.00675584 0.00303164 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.05417792 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 -0.11343056 0.69059926 -1.63114132
|
||
2 0.00000000 0.00000000 -0.02601600 -0.17558028 0.22471689
|
||
3 0.00000000 0.00000000 0.40714527 -2.04339105 5.63144527
|
||
4 0.00000000 0.00000000 -0.23014076 0.06574486 -0.51350748
|
||
5 0.01747829 0.00380588 0.00000000 0.00000000 0.00000000
|
||
6 -0.00380588 0.01747829 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.92734571 0.02616969 -0.00154561
|
||
8 -0.06696987 -0.01458263 0.00000000 0.00000000 0.00000000
|
||
9 0.01458263 -0.06696987 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 3.55729781 -0.12063561 0.00913436
|
||
11 0.01442249 0.00314048 0.00000000 0.00000000 0.00000000
|
||
12 -0.00314048 0.01442249 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.81897117 0.01837525 -0.02213532
|
||
14 0.00000000 0.00000000 -0.05626703 0.04751803 -0.11417806
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.14644235 -0.03188769 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.05626703 0.04751803 -0.11417806
|
||
18 0.03188769 -0.14644235 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.09677143 0.04724305 -0.11348400
|
||
20 0.00000000 0.00000000 0.32499888 0.63680717 -1.75982315
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 1.05346644 0.22939139 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.32499888 0.63680717 -1.75982315
|
||
24 -0.22939139 1.05346644 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.82019890 0.67479049 -1.75463876
|
||
26 0.02552541 0.00555814 0.00000000 0.00000000 0.00000000
|
||
27 -0.00248567 0.01141531 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.60585908 0.01857036 0.00054971
|
||
29 0.01141531 0.00248567 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.01135524 0.00247259 0.00000000 0.00000000 0.00000000
|
||
32 -0.00555814 0.02552541 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.60585908 0.01857036 0.00054971
|
||
34 -0.00247259 0.01135524 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.34992808 0.03334343 -0.00187858
|
||
36 0.00000000 0.00000000 0.15936791 1.67244667 0.57561299
|
||
37 0.00000000 0.00000000 0.00392110 -0.21789085 0.00321451
|
||
38 0.00000000 0.00000000 -0.47536343 -5.65047475 -2.29551292
|
||
39 0.00000000 0.00000000 0.23177398 0.45073946 0.30488155
|
||
40 -0.08866726 -0.01930722 0.00000000 0.00000000 0.00000000
|
||
41 0.01930722 -0.08866726 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.83261326 -0.01404172 0.00753943
|
||
43 0.34490873 0.07510357 0.00000000 0.00000000 0.00000000
|
||
44 -0.07510357 0.34490873 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 3.22842500 0.07086907 -0.04586731
|
||
46 -0.07902137 -0.01720683 0.00000000 0.00000000 0.00000000
|
||
47 0.01720683 -0.07902137 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.78956424 -0.02576051 -0.00646555
|
||
49 0.00000000 0.00000000 0.04067954 0.11962532 0.04288267
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00656122 -0.00142870 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.04067954 0.11962532 0.04288267
|
||
53 0.00142870 -0.00656122 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.05683405 0.11928829 0.04173769
|
||
55 0.00000000 0.00000000 -0.18046819 1.75234987 0.71418298
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.04972178 0.01082687 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.18046819 1.75234987 0.71418298
|
||
59 -0.01082687 0.04972178 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.58603350 1.77166729 0.68729986
|
||
61 -0.12869333 -0.02802286 0.00000000 0.00000000 0.00000000
|
||
62 0.01253220 -0.05755341 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.54297784 -0.00911252 0.00710005
|
||
64 -0.05755341 -0.01253220 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.05748550 -0.01251742 0.00000000 0.00000000 0.00000000
|
||
67 0.02802286 -0.12869333 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.54297784 -0.00911252 0.00710005
|
||
69 0.01251742 -0.05748550 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.20884556 -0.01712477 0.00738000
|
||
31 32 33 34 35
|
||
1 0.00279902 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.02912497 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.11945719 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.02066005 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 -0.00000000 0.43526868 1.25225425 -0.49167200 -3.84081856
|
||
6 0.00000000 -1.25225425 0.43526868 -3.84081856 0.49167200
|
||
7 2.32906739 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -1.35071891 -3.88597566 1.53169057 11.96518329
|
||
9 0.00000000 3.88597566 -1.35071891 11.96518329 -1.53169057
|
||
10 -7.18727980 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.12908810 0.37138240 -0.15525098 -1.21278180
|
||
12 0.00000000 -0.37138240 0.12908810 -1.21278180 0.15525098
|
||
13 0.63852743 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00420816 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00046345 -0.00133332 -0.00007233 -0.00056506
|
||
17 0.00420816 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00133332 -0.00046345 -0.00056506 0.00007233
|
||
19 -0.00393248 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.05672181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00199841 -0.00574936 -0.00029394 -0.00229619
|
||
23 0.05672181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00574936 -0.00199841 -0.00229619 0.00029394
|
||
25 0.01537395 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -0.00000000 0.65431960 1.88245681 -0.73727780 -5.75942959
|
||
27 0.00000000 -0.84186028 0.29262062 -2.57569521 0.32972066
|
||
28 1.56116266 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 -0.00000000 0.29262062 0.84186028 -0.32972066 -2.57569521
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 0.29354480 0.84451913 -0.32957514 -2.57455848
|
||
32 0.00000000 -1.88245681 0.65431960 -5.75942959 0.73727780
|
||
33 1.56116266 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 -0.84451913 0.29354480 -2.57455848 0.32957514
|
||
35 3.51044967 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.00403521 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.04338267 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.15725124 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.03186239 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -0.00000000 1.26929972 3.65173520 0.17968997 1.40369310
|
||
41 0.00000000 -3.65173520 1.26929972 1.40369310 -0.17968997
|
||
42 -3.21345877 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -3.94988996 -11.36370870 -0.56109515 -4.38313485
|
||
44 -0.00000000 11.36370870 -3.94988996 -4.38313485 0.56109515
|
||
45 9.97253096 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.00000000 0.39771509 1.14421375 0.05947038 0.46456769
|
||
47 0.00000000 -1.14421375 0.39771509 0.46456769 -0.05947038
|
||
48 -0.97344090 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
49 0.00263480 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00016087 0.00046282 -0.00020161 -0.00157490
|
||
52 0.00263480 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00046282 0.00016087 -0.00157490 0.00020161
|
||
54 -0.00233549 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.05101919 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00063046 0.00181381 -0.00074765 -0.00584047
|
||
58 0.05101919 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00181381 0.00063046 -0.00584047 0.00074765
|
||
60 0.02816065 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 -0.00000000 1.89926183 5.46411631 0.26826339 2.09560642
|
||
62 0.00000000 -2.44362710 0.84937571 0.93718368 -0.11997103
|
||
63 -2.14669884 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
64 -0.00000000 0.84937571 2.44362710 0.11997103 0.93718368
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00000000 0.84968418 2.44451454 0.11958001 0.93412913
|
||
67 0.00000000 -5.46411631 1.89926183 2.09560642 -0.26826339
|
||
68 -2.14669884 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 -2.44451454 0.84968418 0.93412913 -0.11958001
|
||
70 -4.81248282 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 -0.01753170 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.05222388 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.16402565 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.18198579 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
7 3.52118368 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -11.06978441 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
13 1.27228174 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00608222 0.00000000 0.00000000 0.00000345 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000398
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00608222 0.00000000 0.00000000 -0.00000345 -0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00719998 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.00582966 0.00000000 0.00000000 0.00000160 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000185
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00582966 0.00000000 0.00000000 -0.00000160 -0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.04876185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.00000170 -0.00000038 0.00000000 0.00000000
|
||
27 0.00000000 0.00000051 -0.00000228 0.00000000 0.00000000
|
||
28 2.35614829 0.00000000 0.00000000 -0.00002269 -0.00000001
|
||
29 0.00000000 0.00000228 0.00000051 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000002 0.00002620
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 -0.00000038 0.00000170 0.00000000 0.00000000
|
||
33 2.35614829 0.00000000 0.00000000 0.00002269 0.00000001
|
||
34 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
35 5.24052496 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.01426546 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.04169042 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.13165782 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.18007046 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 2.77475152 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 -8.75349380 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 1.05892011 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00727088 0.00000000 0.00000000 0.00001097 0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000001 -0.00001267
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00727088 0.00000000 0.00000000 -0.00001097 -0.00000001
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00890057 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.01852611 0.00000000 0.00000000 -0.00001332 -0.00000001
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000001 0.00001538
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.01852611 0.00000000 0.00000000 0.00001332 0.00000001
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.04290983 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.77183064 -0.17110653 -0.00000000 -0.00000000
|
||
62 0.00000000 0.22956350 -1.03551949 0.00000000 0.00000000
|
||
63 1.85179352 -0.00000000 0.00000000 0.86602525 0.00052318
|
||
64 0.00000000 1.03551949 0.22956350 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 -0.00000000 0.00060412 -0.99999982
|
||
66 0.00000000 -0.00000002 -0.00000001 0.00000000 0.00000000
|
||
67 0.00000000 -0.17110653 0.77183064 -0.00000000 -0.00000000
|
||
68 1.85179352 0.00000000 -0.00000000 -0.86602525 -0.00052318
|
||
69 0.00000000 -0.00000001 0.00000002 -0.00000000 -0.00000000
|
||
70 4.10689214 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 0.12513583 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.05771183 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.05437975 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.03025715 0.00000000 0.00000000
|
||
5 0.01429497 -0.00485024 0.00000000 0.00000000 0.00000000
|
||
6 -0.00485024 -0.01429497 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.09142734 0.00000000 0.00000000
|
||
8 -0.04397359 0.01492010 0.00000000 0.00000000 0.00000000
|
||
9 0.01492010 0.04397359 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -0.28325916 0.00000000 0.00000000
|
||
11 0.00675879 -0.00229324 0.00000000 0.00000000 0.00000000
|
||
12 -0.00229324 -0.00675879 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.04524507 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00464771 0.00001193 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001378
|
||
16 0.00006046 -0.00002051 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00464771 -0.00001193 -0.00000000
|
||
18 -0.00002051 -0.00006046 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00609835 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.00185765 -0.00001331 -0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00001537
|
||
22 0.00002688 -0.00000912 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00185765 0.00001331 0.00000000
|
||
24 -0.00000912 -0.00002688 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.00091762 0.00000000 0.00000000
|
||
26 0.01958314 -0.00664450 0.00000000 -0.00000000 -0.00000000
|
||
27 -0.00297151 -0.00875785 0.00000000 0.00000000 -0.00000000
|
||
28 0.00000000 0.00000000 0.06496036 -0.86602540 -0.00004094
|
||
29 0.00875785 -0.00297151 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00004727 1.00000000
|
||
31 0.00852651 -0.00289302 0.00000000 0.00000000 0.00000000
|
||
32 -0.00664450 -0.01958314 0.00000000 -0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.06496036 0.86602540 0.00004094
|
||
34 -0.00289302 -0.00852651 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.11174743 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00297456 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.00485005 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.01194474 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.01162323 0.00000000 0.00000000
|
||
40 -0.00061175 0.00020756 0.00000000 0.00000000 0.00000000
|
||
41 0.00020756 0.00061175 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.02935117 0.00000000 0.00000000
|
||
43 0.00191567 -0.00064998 0.00000000 0.00000000 0.00000000
|
||
44 -0.00064998 -0.00191567 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -0.09368426 0.00000000 0.00000000
|
||
46 -0.00031962 0.00010844 0.00000000 0.00000000 0.00000000
|
||
47 0.00010844 0.00031962 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.01720020 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00081598 0.00000329 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000380
|
||
51 0.00001328 -0.00000450 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00081598 -0.00000329 -0.00000000
|
||
53 -0.00000450 -0.00001328 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.00125422 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.00106425 0.00000155 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000179
|
||
57 0.00003213 -0.00001090 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00106425 -0.00000155 0.00000000
|
||
59 -0.00001090 -0.00003213 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.00240623 0.00000000 0.00000000
|
||
61 0.57905901 -0.19647287 0.00000000 0.00000000 0.00000000
|
||
62 -0.08786533 -0.25896303 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.65242913 -0.00002269 -0.00000000
|
||
64 0.25896303 -0.08786533 0.00000000 0.00000000 0.00000000
|
||
65 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00002620
|
||
66 -1.03773294 0.35209947 0.00000000 0.00000000 0.00000000
|
||
67 -0.19647287 -0.57905901 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.65242913 0.00002269 0.00000000
|
||
69 0.35209947 1.03773294 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.04063554 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028671
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.00332306
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.01326796
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01067479
|
||
5 0.00000000 0.00000000 -0.00020289 0.00060191 0.00000000
|
||
6 0.00000000 0.00000000 -0.00060191 -0.00020289 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.03123545
|
||
8 0.00000000 0.00000000 0.00063554 -0.00188547 0.00000000
|
||
9 0.00000000 0.00000000 0.00188547 0.00063554 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.09951246
|
||
11 0.00000000 0.00000000 -0.00010444 0.00030985 0.00000000
|
||
12 0.00000000 0.00000000 -0.00030985 -0.00010444 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01801910
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00066386
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00000317 0.00000941 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00066386
|
||
18 0.00000000 0.00000000 -0.00000941 -0.00000317 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00135068
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.00103303
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00001012 0.00003003 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.00103303
|
||
24 0.00000000 0.00000000 -0.00003003 -0.00001012 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00238291
|
||
26 -0.78393002 0.10224327 0.19531974 -0.57946189 0.00000000
|
||
27 -0.13717375 -1.05175253 0.25914319 0.08734963 0.00000000
|
||
28 0.00000000 -0.00000000 0.00000000 0.00000000 0.65125030
|
||
29 1.05175253 -0.13717375 0.08734963 -0.25914319 0.00000000
|
||
30 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000004 0.00000001 -0.35002433 1.03842941 0.00000000
|
||
32 0.10224327 0.78393002 0.57946189 0.19531974 0.00000000
|
||
33 -0.00000000 0.00000000 0.00000000 0.00000000 0.65125030
|
||
34 0.00000001 0.00000004 -1.03842941 -0.35002433 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -1.04329574
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.12678250
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05805465
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.05656675
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.03038562
|
||
40 0.00000000 0.00000000 0.00461200 -0.01368259 0.00000000
|
||
41 0.00000000 -0.00000000 0.01368259 0.00461200 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.08842394
|
||
43 -0.00000000 0.00000000 -0.01413273 0.04192807 0.00000000
|
||
44 0.00000000 0.00000000 -0.04192807 -0.01413273 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.27308337
|
||
46 0.00000000 0.00000000 0.00220305 -0.00653588 0.00000000
|
||
47 0.00000000 -0.00000000 0.00653588 0.00220305 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.04428435
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00458532
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00002056 0.00006100 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00458532
|
||
53 0.00000000 0.00000000 -0.00006100 -0.00002056 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00614979
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.00137738
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00000832 0.00002470 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.00137738
|
||
59 0.00000000 0.00000000 -0.00002470 -0.00000832 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00048011
|
||
61 0.00000173 -0.00000023 0.00619488 -0.01837857 0.00000000
|
||
62 0.00000030 0.00000232 0.00821915 0.00277044 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.04477208
|
||
64 -0.00000232 0.00000030 0.00277044 -0.00821915 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00284826 -0.00845003 0.00000000
|
||
67 -0.00000023 -0.00000173 0.01837857 0.00619488 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.04477208
|
||
69 0.00000000 -0.00000000 0.00845003 0.00284826 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.13336621
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.34218951
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.12821760
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.22549757
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.06193932
|
||
5 0.00000000 0.00000000 -0.00077373 0.01746981 0.00000000
|
||
6 0.00000000 0.00000000 -0.01746981 -0.00077373 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.11257504
|
||
8 0.00000000 0.00000000 0.00175771 -0.03968668 0.00000000
|
||
9 0.00000000 0.00000000 0.03968668 0.00175771 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.26763618
|
||
11 0.00000000 0.00000000 -0.00043855 0.00990183 0.00000000
|
||
12 0.00000000 0.00000000 -0.00990183 -0.00043855 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.06726861
|
||
14 0.00120916 0.00053037 0.00000000 0.00000000 0.12668610
|
||
15 -0.00061242 0.00139622 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00137474 0.03103985 0.00000000
|
||
17 -0.00120916 -0.00053037 0.00000000 0.00000000 0.12668610
|
||
18 0.00000000 0.00000000 -0.03103985 -0.00137474 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.28104272
|
||
20 -0.00057299 -0.00025133 0.00000000 0.00000000 -0.08044514
|
||
21 0.00029021 -0.00066164 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00065147 -0.01470926 0.00000000
|
||
23 0.00057299 0.00025133 0.00000000 0.00000000 -0.08044514
|
||
24 0.00000000 0.00000000 0.01470926 0.00065147 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.11294300
|
||
26 0.00000000 0.00000000 -0.00059333 0.01339659 0.00000000
|
||
27 0.00000000 0.00000000 -0.00599114 -0.00026535 0.00000000
|
||
28 0.00000315 0.00000138 0.00000000 0.00000000 -0.04126040
|
||
29 0.00000000 0.00000000 -0.00026535 0.00599114 0.00000000
|
||
30 -0.00000160 0.00000364 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00026937 0.00608196 0.00000000
|
||
32 0.00000000 0.00000000 -0.01339659 -0.00059333 0.00000000
|
||
33 -0.00000315 -0.00000138 0.00000000 0.00000000 -0.04126040
|
||
34 0.00000000 0.00000000 -0.00608196 -0.00026937 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.09390727
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12377365
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05589758
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.03953117
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.05606296
|
||
40 0.00000000 0.00000000 0.00000403 -0.00009096 0.00000000
|
||
41 0.00000000 0.00000000 0.00009096 0.00000403 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01549830
|
||
43 0.00000000 0.00000000 -0.00001147 0.00025899 0.00000000
|
||
44 0.00000000 0.00000000 -0.00025899 -0.00001147 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.04787189
|
||
46 0.00000000 0.00000000 0.00000411 -0.00009290 0.00000000
|
||
47 0.00000000 0.00000000 0.00009290 0.00000411 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01421090
|
||
49 0.97058587 0.42572294 0.00000000 0.00000000 0.59395631
|
||
50 -0.49158251 1.12073603 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.05413094 -1.22220239 0.00000000
|
||
52 -0.97058587 -0.42572294 0.00000000 0.00000000 0.59395631
|
||
53 0.00000000 0.00000000 1.22220239 0.05413094 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.19544123
|
||
55 -0.47289278 -0.20742245 0.00000000 0.00000000 -0.29230430
|
||
56 0.23951082 -0.54604954 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.02637512 0.59551394 0.00000000
|
||
58 0.47289278 0.20742245 0.00000000 0.00000000 -0.29230430
|
||
59 0.00000000 0.00000000 -0.59551394 -0.02637512 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.58267725
|
||
61 0.00000000 0.00000000 0.00000349 -0.00007873 0.00000000
|
||
62 0.00000000 0.00000000 0.00003521 0.00000156 0.00000000
|
||
63 -0.00000734 -0.00000322 0.00000000 0.00000000 -0.00774729
|
||
64 0.00000000 0.00000000 0.00000156 -0.00003521 0.00000000
|
||
65 0.00000372 -0.00000848 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000203 -0.00004590 0.00000000
|
||
67 0.00000000 0.00000000 0.00007873 0.00000349 0.00000000
|
||
68 0.00000734 0.00000322 0.00000000 0.00000000 -0.00774729
|
||
69 0.00000000 0.00000000 0.00004590 0.00000203 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01948429
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03013051
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00042838
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.06634998
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03124463
|
||
5 0.00000000 0.00000000 -0.00022874 0.00091029 0.00000000
|
||
6 0.00000000 0.00000000 -0.00091029 -0.00022874 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.06937735
|
||
8 0.00000000 0.00000000 0.00051728 -0.00205857 0.00000000
|
||
9 0.00000000 0.00000000 0.00205857 0.00051728 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.17397353
|
||
11 0.00000000 0.00000000 -0.00013928 0.00055427 0.00000000
|
||
12 0.00000000 0.00000000 -0.00055427 -0.00013928 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.04694883
|
||
14 -0.73902882 0.75919503 0.00000000 0.00000000 -0.59794442
|
||
15 -0.87664292 -0.85335698 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.29805025 -1.18612912 0.00000000
|
||
17 0.73902882 -0.75919503 0.00000000 0.00000000 -0.59794442
|
||
18 0.00000000 0.00000000 1.18612912 0.29805025 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 1.19123340
|
||
20 0.35843018 -0.36821082 0.00000000 0.00000000 0.28382353
|
||
21 0.42517324 0.41387952 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.14456497 0.57531481 0.00000000
|
||
23 -0.35843018 0.36821082 0.00000000 0.00000000 0.28382353
|
||
24 0.00000000 0.00000000 -0.57531481 -0.14456497 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.58938072
|
||
26 0.00000000 0.00000000 -0.00016807 0.00066887 0.00000000
|
||
27 0.00000000 0.00000000 -0.00029913 -0.00007516 0.00000000
|
||
28 -0.00000616 0.00000633 0.00000000 0.00000000 -0.02679405
|
||
29 0.00000000 0.00000000 -0.00007516 0.00029913 0.00000000
|
||
30 -0.00000731 -0.00000711 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00007769 0.00030920 0.00000000
|
||
32 0.00000000 0.00000000 -0.00066887 -0.00016807 0.00000000
|
||
33 0.00000616 -0.00000633 0.00000000 0.00000000 -0.02679405
|
||
34 0.00000000 0.00000000 -0.00030920 -0.00007769 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.06295364
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.33210411
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11850001
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.23920423
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.04533797
|
||
40 0.00000000 0.00000000 0.00405609 -0.01614173 0.00000000
|
||
41 0.00000000 0.00000000 0.01614173 0.00405609 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.12593927
|
||
43 0.00000000 0.00000000 -0.00870971 0.03466141 0.00000000
|
||
44 0.00000000 0.00000000 -0.03466141 -0.00870971 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.29059612
|
||
46 0.00000000 0.00000000 0.00232726 -0.00926163 0.00000000
|
||
47 0.00000000 0.00000000 0.00926163 0.00232726 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.07851165
|
||
49 0.00092734 -0.00095265 0.00000000 0.00000000 0.14531461
|
||
50 0.00110002 0.00107081 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00762521 -0.03034552 0.00000000
|
||
52 -0.00092734 0.00095265 0.00000000 0.00000000 0.14531461
|
||
53 0.00000000 0.00000000 0.03034552 0.00762521 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.26463292
|
||
55 -0.00046207 0.00047468 0.00000000 0.00000000 -0.05020864
|
||
56 -0.00054812 -0.00053356 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00379908 0.01511892 0.00000000
|
||
58 0.00046207 -0.00047468 0.00000000 0.00000000 -0.05020864
|
||
59 0.00000000 0.00000000 -0.01511892 -0.00379908 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.15576374
|
||
61 0.00000000 0.00000000 0.00275327 -0.01095700 0.00000000
|
||
62 0.00000000 0.00000000 0.00490012 0.00123130 0.00000000
|
||
63 0.00000249 -0.00000256 0.00000000 0.00000000 -0.04268123
|
||
64 0.00000000 0.00000000 0.00123130 -0.00490012 0.00000000
|
||
65 0.00000295 0.00000288 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00125356 -0.00498872 0.00000000
|
||
67 0.00000000 0.00000000 0.01095700 0.00275327 0.00000000
|
||
68 -0.00000249 0.00000256 0.00000000 0.00000000 -0.04268123
|
||
69 0.00000000 0.00000000 0.00498872 0.00125356 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.09819793
|
||
61 62 63 64 65
|
||
1 4.92904843 0.00000000 0.00000000 9.11361581 10.66395180
|
||
2 -1.19476537 -0.00000000 0.00000000 -2.03682355 -2.37251244
|
||
3 -3.16265124 -0.00000000 0.00000000 -6.04332181 -7.07832869
|
||
4 -1.35038355 -0.00000000 0.00000000 -2.36888767 -2.82385604
|
||
5 0.00000000 -0.08980850 -0.23125747 0.00000000 0.00000000
|
||
6 0.00000000 0.23125747 -0.08980850 0.00000000 0.00000000
|
||
7 -0.09379007 0.00000000 0.00000000 -0.39927974 0.38827885
|
||
8 0.00000000 0.63083009 1.62439163 0.00000000 0.00000000
|
||
9 0.00000000 -1.62439163 0.63083009 0.00000000 0.00000000
|
||
10 0.76813344 0.00000000 0.00000000 2.89216778 -2.76149298
|
||
11 0.00000000 -0.04264298 -0.10980594 0.00000000 0.00000000
|
||
12 0.00000000 0.10980594 -0.04264298 0.00000000 0.00000000
|
||
13 -0.05293526 0.00000000 0.00000000 -0.16704609 0.17585360
|
||
14 -0.16238583 0.00000000 0.00000000 -0.35895554 -0.44422677
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00233710 -0.00601805 0.00000000 0.00000000
|
||
17 -0.16238583 0.00000000 0.00000000 -0.35895554 -0.44422677
|
||
18 0.00000000 0.00601805 -0.00233710 0.00000000 0.00000000
|
||
19 -0.18749962 0.00000000 0.00000000 -0.39001117 -0.41186912
|
||
20 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00190069 0.00489429 0.00000000 0.00000000
|
||
23 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
|
||
24 0.00000000 -0.00489429 0.00190069 0.00000000 0.00000000
|
||
25 0.31102497 0.00000000 0.00000000 0.61138498 0.68646745
|
||
26 0.00000000 -0.35837823 -0.92282630 0.00000000 0.00000000
|
||
27 0.00000000 0.41270047 -0.16027162 0.00000000 0.00000000
|
||
28 -0.20269875 0.00000000 0.00000000 -0.74294444 0.70669059
|
||
29 0.00000000 -0.16027162 -0.41270047 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.15980583 -0.41150105 0.00000000 0.00000000
|
||
32 0.00000000 0.92282630 -0.35837823 0.00000000 0.00000000
|
||
33 -0.20269875 0.00000000 0.00000000 -0.74294444 0.70669059
|
||
34 0.00000000 0.41150105 -0.15980583 0.00000000 0.00000000
|
||
35 -0.44495323 0.00000000 0.00000000 -1.65572398 1.57232542
|
||
36 13.98578265 -0.00000000 0.00000000 -4.77123579 -1.74409151
|
||
37 -3.18510560 0.00000000 0.00000000 0.99611948 0.35420771
|
||
38 -9.22847346 0.00000000 0.00000000 3.26777866 1.18069683
|
||
39 -3.70519224 0.00000000 0.00000000 1.20823139 0.43558464
|
||
40 0.00000000 -0.48588183 -1.25114889 0.00000000 0.00000000
|
||
41 0.00000000 1.25114889 -0.48588183 0.00000000 0.00000000
|
||
42 0.14190933 0.00000000 0.00000000 0.84549206 -0.83943332
|
||
43 0.00000000 3.21397221 8.27599953 -0.00000000 0.00000000
|
||
44 0.00000000 -8.27599953 3.21397221 0.00000000 0.00000000
|
||
45 -1.04397138 -0.00000000 0.00000000 -5.61400867 5.48372107
|
||
46 0.00000000 -0.23731823 -0.61109600 0.00000000 0.00000000
|
||
47 0.00000000 0.61109600 -0.23731823 0.00000000 0.00000000
|
||
48 0.06602532 0.00000000 0.00000000 0.41897047 -0.39640564
|
||
49 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00040137 0.00103353 0.00000000 0.00000000
|
||
52 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
|
||
53 0.00000000 -0.00103353 0.00040137 0.00000000 0.00000000
|
||
54 -0.55652762 0.00000000 0.00000000 0.19856531 0.08301345
|
||
55 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00033031 -0.00085056 0.00000000 0.00000000
|
||
58 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
|
||
59 0.00000000 0.00085056 -0.00033031 0.00000000 0.00000000
|
||
60 0.91745014 0.00000000 0.00000000 -0.32644148 -0.12110802
|
||
61 0.00000000 -1.80258909 -4.64167873 0.00000000 0.00000000
|
||
62 0.00000000 2.07582183 -0.80614235 -0.00000000 0.00000000
|
||
63 0.26908771 0.00000000 0.00000000 1.41136738 -1.37231821
|
||
64 0.00000000 -0.80614235 -2.07582183 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.80605930 -2.07560799 0.00000000 0.00000000
|
||
67 0.00000000 4.64167873 -1.80258909 -0.00000000 -0.00000000
|
||
68 0.26908771 0.00000000 0.00000000 1.41136738 -1.37231821
|
||
69 0.00000000 2.07560799 -0.80605930 -0.00000000 0.00000000
|
||
70 0.59803786 0.00000000 0.00000000 3.14897544 -3.07095258
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.17132436 53.06152300 55.33037373
|
||
2 0.00000000 0.00000000 0.00951414 -25.77452525 -26.74857074
|
||
3 0.00000000 0.00000000 0.19883556 -31.17193457 -32.76781692
|
||
4 0.00000000 0.00000000 -0.03407877 -14.98149955 -15.45343224
|
||
5 -0.24221100 1.31446134 0.00000000 0.00000000 0.00000000
|
||
6 -1.31446134 -0.24221100 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.34389304 0.06469746 -0.00625900
|
||
8 1.60691575 -8.72061382 0.00000000 0.00000000 0.00000000
|
||
9 8.72061382 1.60691575 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.42990625 -0.23656632 0.01778750
|
||
11 -0.11933312 0.64761210 0.00000000 0.00000000 0.00000000
|
||
12 -0.64761210 -0.11933312 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.69787735 0.02471158 0.02280903
|
||
14 0.00000000 0.00000000 -0.00556805 3.45348009 3.56997323
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00027677 -0.00150200 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00556805 3.45348009 3.56997323
|
||
18 0.00150200 0.00027677 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.04214650 3.44128059 3.57832427
|
||
20 0.00000000 0.00000000 -0.00551578 3.17625995 3.37978662
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00022682 0.00123095 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00551578 3.17625995 3.37978662
|
||
24 -0.00123095 -0.00022682 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.04638081 3.19071552 3.37212738
|
||
26 -0.90086535 4.88893011 0.00000000 0.00000000 0.00000000
|
||
27 -2.18639601 -0.40287923 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.08097635 0.04578669 -0.00222515
|
||
29 -0.40287923 2.18639601 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.40293441 2.18669545 0.00000000 0.00000000 0.00000000
|
||
32 -4.88893011 -0.90086535 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.08097635 0.04578669 -0.00222515
|
||
34 -2.18669545 -0.40293441 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.66300234 0.11015156 -0.01193366
|
||
36 0.00000000 0.00000000 -0.36488147 54.38597233 -54.02555745
|
||
37 0.00000000 0.00000000 0.09820562 -26.41536439 26.11549912
|
||
38 0.00000000 0.00000000 0.17672225 -31.95717212 32.00186951
|
||
39 0.00000000 0.00000000 0.17819555 -15.35120395 15.08495808
|
||
40 0.05617842 -0.30487616 0.00000000 0.00000000 0.00000000
|
||
41 0.30487616 0.05617842 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.86019904 -0.06448738 -0.00782210
|
||
43 -0.35442086 1.92341600 0.00000000 0.00000000 0.00000000
|
||
44 -1.92341600 -0.35442086 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 5.10087068 0.23590410 0.02350632
|
||
46 0.02826400 -0.15338664 0.00000000 0.00000000 0.00000000
|
||
47 0.15338664 0.02826400 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.46842259 -0.02523430 0.02220526
|
||
49 0.00000000 0.00000000 0.03442929 3.53910706 -3.48529199
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00112533 -0.00610709 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.03442929 3.53910706 -3.48529199
|
||
53 0.00610709 0.00112533 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.02804619 3.52712966 -3.49392433
|
||
55 0.00000000 0.00000000 -0.03978840 3.25755430 -3.30199157
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00093291 0.00506285 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.03978840 3.25755430 -3.30199157
|
||
59 -0.00506285 -0.00093291 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.01427761 3.27181271 -3.29398901
|
||
61 0.19643719 -1.06605023 0.00000000 0.00000000 0.00000000
|
||
62 0.47675216 0.08784938 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.23847042 -0.04568477 -0.00333173
|
||
64 0.08784938 -0.47675216 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.08808114 -0.47800987 0.00000000 0.00000000 0.00000000
|
||
67 1.06605023 0.19643719 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.23847042 -0.04568477 -0.00333173
|
||
69 0.47800987 0.08808114 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -2.78276088 -0.10975374 -0.01459630
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49991945
|
||
2 0.04759671
|
||
3 0.25228924
|
||
4 0.35713406
|
||
5 0.43380020
|
||
6 0.47495790
|
||
7 0.47495790
|
||
8 0.54799975
|
||
9 0.54799975
|
||
10 0.65210239
|
||
11 1.12034327
|
||
12 1.22452518
|
||
13 1.78815802
|
||
14 1.81980906
|
||
15 1.81980906
|
||
16 1.90004442
|
||
17 1.90004442
|
||
18 1.96244551
|
||
19 2.06808633
|
||
20 2.06808633
|
||
21 2.06898866
|
||
22 2.06898866
|
||
23 2.09352619
|
||
24 2.11283187
|
||
25 2.11283187
|
||
26 2.11352813
|
||
27 2.11352813
|
||
28 2.18446478
|
||
29 3.04599051
|
||
30 3.14769468
|
||
31 4.42455383
|
||
32 4.42476568
|
||
33 4.42476568
|
||
34 4.48669678
|
||
35 4.48669678
|
||
36 4.59867518
|
||
37 6.05490326
|
||
38 6.05490326
|
||
39 6.05490426
|
||
40 6.05490426
|
||
41 6.05492687
|
||
42 6.05492687
|
||
43 6.05588748
|
||
44 6.08657934
|
||
45 6.08657934
|
||
46 6.08658151
|
||
47 6.08658151
|
||
48 6.08659611
|
||
49 6.08659611
|
||
50 6.08753088
|
||
51 8.12070231
|
||
52 8.12070231
|
||
53 8.12078285
|
||
54 8.12078285
|
||
55 8.12583092
|
||
56 8.16480961
|
||
57 8.16480961
|
||
58 8.16493669
|
||
59 8.16493669
|
||
60 8.17454311
|
||
61 9.63211885
|
||
62 9.69855668
|
||
63 9.69855668
|
||
64 9.70345853
|
||
65 9.71681171
|
||
66 9.74546250
|
||
67 9.74546250
|
||
68 9.79101528
|
||
69 22.20190245
|
||
70 22.69479561
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49991945
|
||
2 0.04759671
|
||
3 0.25228924
|
||
4 0.35713406
|
||
5 0.43380020
|
||
6 0.47495790
|
||
7 0.47495790
|
||
8 0.54799975
|
||
9 0.54799975
|
||
10 0.65210239
|
||
11 1.12034327
|
||
12 1.22452518
|
||
13 1.78815802
|
||
14 1.81980906
|
||
15 1.81980906
|
||
16 1.90004442
|
||
17 1.90004442
|
||
18 1.96244551
|
||
19 2.06808633
|
||
20 2.06808633
|
||
21 2.06898866
|
||
22 2.06898866
|
||
23 2.09352619
|
||
24 2.11283187
|
||
25 2.11283187
|
||
26 2.11352813
|
||
27 2.11352813
|
||
28 2.18446478
|
||
29 3.04599051
|
||
30 3.14769468
|
||
31 4.42455383
|
||
32 4.42476568
|
||
33 4.42476568
|
||
34 4.48669678
|
||
35 4.48669678
|
||
36 4.59867518
|
||
37 6.05490326
|
||
38 6.05490326
|
||
39 6.05490426
|
||
40 6.05490426
|
||
41 6.05492687
|
||
42 6.05492687
|
||
43 6.05588748
|
||
44 6.08657934
|
||
45 6.08657934
|
||
46 6.08658151
|
||
47 6.08658151
|
||
48 6.08659611
|
||
49 6.08659611
|
||
50 6.08753088
|
||
51 8.12070231
|
||
52 8.12070231
|
||
53 8.12078285
|
||
54 8.12078285
|
||
55 8.12583092
|
||
56 8.16480961
|
||
57 8.16480961
|
||
58 8.16493669
|
||
59 8.16493669
|
||
60 8.17454311
|
||
61 9.63211885
|
||
62 9.69855668
|
||
63 9.69855668
|
||
64 9.70345853
|
||
65 9.71681171
|
||
66 9.74546250
|
||
67 9.74546250
|
||
68 9.79101528
|
||
69 22.20190245
|
||
70 22.69479561
|
||
|
||
Total CPU time for UHF = 1.579 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.891 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 | 0.550151 | 14.970370 |
|
||
| 2 | 0.550976 | 14.992819 |
|
||
| 3 | 0.796778 | 21.681423 |
|
||
| 4 | 0.797206 | 21.693071 |
|
||
| 5 | 0.859616 | 23.391335 |
|
||
| 6 | 0.860068 | 23.403637 |
|
||
| 7 | 0.961421 | 26.161597 |
|
||
| 8 | 0.975632 | 26.548308 |
|
||
| 9 | 1.023115 | 27.840370 |
|
||
| 10 | 1.023115 | 27.840370 |
|
||
| 11 | 1.031667 | 28.073089 |
|
||
| 12 | 1.031667 | 28.073089 |
|
||
| 13 | 1.058970 | 28.816055 |
|
||
| 14 | 1.058970 | 28.816055 |
|
||
| 15 | 1.059282 | 28.824538 |
|
||
| 16 | 1.059282 | 28.824538 |
|
||
| 17 | 1.180243 | 32.116041 |
|
||
| 18 | 1.180454 | 32.121779 |
|
||
| 19 | 1.685753 | 45.871680 |
|
||
| 20 | 1.687907 | 45.930292 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.603501 -13.603501| 0.030235 0.030235| 0.963374 0.963374| -13.574373 -13.574373|
|
||
| 2| 1.295172 1.295172| -0.771502 -0.771502| 0.981623 0.981623| 0.537848 0.537848|
|
||
| 3| 6.865140 6.865140| -0.175798 -0.175798| 0.993444 0.993444| 6.690494 6.690494|
|
||
| 4| 9.718113 9.718113| -0.992904 -0.992904| 0.968238 0.968238| 8.756746 8.756746|
|
||
| 5| 11.804305 11.804305| -0.370366 -0.370366| 0.986393 0.986393| 11.438978 11.438978|
|
||
| 6| 12.924263 12.924263| -0.306318 -0.306318| 0.989732 0.989732| 12.621090 12.621090|
|
||
| 7| 12.924263 12.924263| -0.306318 -0.306318| 0.989732 0.989732| 12.621090 12.621090|
|
||
| 8| 14.911833 14.911833| -0.576279 -0.576279| 0.978145 0.978145| 14.348149 14.348149|
|
||
| 9| 14.911833 14.911833| -0.576279 -0.576279| 0.978145 0.978145| 14.348149 14.348149|
|
||
| 10| 17.744610 17.744610| -0.601303 -0.601303| 0.963247 0.963247| 17.165407 17.165407|
|
||
| 11| 30.486093 30.486093| -0.526575 -0.526575| 0.709258 0.709258| 30.112615 30.112615|
|
||
| 12| 33.321027 33.321027| -0.371342 -0.371342| 0.416153 0.416153| 33.166492 33.166492|
|
||
| 13| 48.658258 48.658258| -0.753256 -0.753256| 0.766572 0.766572| 48.080833 48.080833|
|
||
| 14| 49.519527 49.519527| -0.851510 -0.851510| 0.944379 0.944379| 48.715378 48.715378|
|
||
| 15| 49.519527 49.519527| -0.851510 -0.851510| 0.944379 0.944379| 48.715378 48.715378|
|
||
| 16| 51.702842 51.702842| -1.063689 -1.063689| 0.930796 0.930796| 50.712765 50.712765|
|
||
| 17| 51.702842 51.702842| -1.063689 -1.063689| 0.930796 0.930796| 50.712765 50.712765|
|
||
| 18| 53.400862 53.400862| -0.862115 -0.862115| 0.859723 0.859723| 52.659682 52.659682|
|
||
| 19| 56.275495 56.275495| -0.573265 -0.573265| 0.954550 0.954550| 55.728286 55.728286|
|
||
| 20| 56.275495 56.275495| -0.573265 -0.573265| 0.954550 0.954550| 55.728286 55.728286|
|
||
| 21| 56.300049 56.300049| -0.539921 -0.539921| 0.945551 0.945551| 55.789526 55.789526|
|
||
| 22| 56.300049 56.300049| -0.539921 -0.539921| 0.945551 0.945551| 55.789526 55.789526|
|
||
| 23| 56.967749 56.967749| -0.724538 -0.724538| 0.781933 0.781933| 56.401210 56.401210|
|
||
| 24| 57.493084 57.493084| -0.673325 -0.673325| 0.949823 0.949823| 56.853544 56.853544|
|
||
| 25| 57.493084 57.493084| -0.673325 -0.673325| 0.949823 0.949823| 56.853544 56.853544|
|
||
| 26| 57.512030 57.512030| -0.642955 -0.642955| 0.936568 0.936568| 56.909859 56.909859|
|
||
| 27| 57.512030 57.512030| -0.642955 -0.642955| 0.936568 0.936568| 56.909859 56.909859|
|
||
| 28| 59.442314 59.442314| -1.108049 -1.108049| 0.473411 0.473411| 58.917752 58.917752|
|
||
| 29| 82.885623 82.885623| 0.541864 0.541864| 0.570424 0.570424| 83.194716 83.194716|
|
||
| 30| 85.653135 85.653135| 1.236626 1.236626| 0.112719 0.112719| 85.792526 85.792526|
|
||
| 31| 120.398242 120.398242| -0.525352 -0.525352| 0.748405 0.748405| 120.005066 120.005066|
|
||
| 32| 120.404007 120.404007| -0.726494 -0.726494| 0.731174 0.731174| 119.872813 119.872813|
|
||
| 33| 120.404007 120.404007| -0.726494 -0.726494| 0.731174 0.731174| 119.872813 119.872813|
|
||
| 34| 122.089238 122.089238| -0.766630 -0.766630| 0.877666 0.877666| 121.416393 121.416393|
|
||
| 35| 122.089238 122.089238| -0.766630 -0.766630| 0.877666 0.877666| 121.416393 121.416393|
|
||
| 36| 125.136326 125.136326| -0.801677 -0.801677| 0.896768 0.896768| 124.417407 124.417407|
|
||
| 37| 164.762310 164.762310| -0.783771 -0.783771| 0.958781 0.958781| 164.010846 164.010846|
|
||
| 38| 164.762310 164.762310| -0.783771 -0.783771| 0.958781 0.958781| 164.010846 164.010846|
|
||
| 39| 164.762337 164.762337| -0.781806 -0.781806| 0.958722 0.958722| 164.012802 164.012802|
|
||
| 40| 164.762337 164.762337| -0.781806 -0.781806| 0.958722 0.958722| 164.012802 164.012802|
|
||
| 41| 164.762952 164.762952| -0.778975 -0.778975| 0.958499 0.958499| 164.016306 164.016306|
|
||
| 42| 164.762952 164.762952| -0.778975 -0.778975| 0.958499 0.958499| 164.016306 164.016306|
|
||
| 43| 164.789092 164.789092| -0.777921 -0.777921| 0.957860 0.957860| 164.043952 164.043952|
|
||
| 44| 165.624260 165.624260| -0.820119 -0.820119| 0.956608 0.956608| 164.839728 164.839728|
|
||
| 45| 165.624260 165.624260| -0.820119 -0.820119| 0.956608 0.956608| 164.839728 164.839728|
|
||
| 46| 165.624319 165.624319| -0.822105 -0.822105| 0.956673 0.956673| 164.837834 164.837834|
|
||
| 47| 165.624319 165.624319| -0.822105 -0.822105| 0.956673 0.956673| 164.837834 164.837834|
|
||
| 48| 165.624716 165.624716| -0.817402 -0.817402| 0.955966 0.955966| 164.843308 164.843308|
|
||
| 49| 165.624716 165.624716| -0.817402 -0.817402| 0.955966 0.955966| 164.843308 164.843308|
|
||
| 50| 165.650153 165.650153| -0.818013 -0.818013| 0.952333 0.952333| 164.871132 164.871132|
|
||
| 51| 220.975565 220.975565| -2.247771 -2.247771| 0.865840 0.865840| 219.029355 219.029355|
|
||
| 52| 220.975565 220.975565| -2.247771 -2.247771| 0.865840 0.865840| 219.029355 219.029355|
|
||
| 53| 220.977757 220.977757| -2.218956 -2.218956| 0.862411 0.862411| 219.064105 219.064105|
|
||
| 54| 220.977757 220.977757| -2.218956 -2.218956| 0.862411 0.862411| 219.064105 219.064105|
|
||
| 55| 221.115122 221.115122| -2.217246 -2.217246| 0.856257 0.856257| 219.216588 219.216588|
|
||
| 56| 222.175786 222.175786| -2.342618 -2.342618| 0.859047 0.859047| 220.163367 220.163367|
|
||
| 57| 222.175786 222.175786| -2.342618 -2.342618| 0.859047 0.859047| 220.163367 220.163367|
|
||
| 58| 222.179244 222.179244| -2.314785 -2.314785| 0.857350 0.857350| 220.194663 220.194663|
|
||
| 59| 222.179244 222.179244| -2.314785 -2.314785| 0.857350 0.857350| 220.194663 220.194663|
|
||
| 60| 222.440648 222.440648| -2.331026 -2.331026| 0.833384 0.833384| 220.498009 220.498009|
|
||
| 61| 262.103304 262.103304| -2.746561 -2.746561| 0.873047 0.873047| 259.705427 259.705427|
|
||
| 62| 263.911170 263.911170| -1.721893 -1.721893| 0.927756 0.927756| 262.313673 262.313673|
|
||
| 63| 263.911170 263.911170| -1.721893 -1.721893| 0.927756 0.927756| 262.313673 262.313673|
|
||
| 64| 264.044556 264.044556| -2.383708 -2.383708| 0.766265 0.766265| 262.218004 262.218004|
|
||
| 65| 264.407914 264.407914| -2.377972 -2.377972| 0.833078 0.833078| 262.426879 262.426879|
|
||
| 66| 265.187542 265.187542| -1.799724 -1.799724| 0.923251 0.923251| 263.525945 263.525945|
|
||
| 67| 265.187542 265.187542| -1.799724 -1.799724| 0.923251 0.923251| 263.525945 263.525945|
|
||
| 68| 266.427096 266.427096| -1.902857 -1.902857| 0.819593 0.819593| 264.867528 264.867528|
|
||
| 69| 604.144538 604.144538| -0.825818 -0.825818| 0.973500 0.973500| 603.340605 603.340605|
|
||
| 70| 617.556844 617.556844| -1.810205 -1.810205| 0.766977 0.766977| 616.168458 616.168458|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.574373 eV
|
||
UG0W0 LUMO energy: 0.537848 eV
|
||
UG0W0 HOMO-LUMO gap : 14.112221 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028401 au
|
||
RPA@UG0W0 correlation energy: -0.028404 au
|
||
GM@UG0W0 total energy : -1.054292 au
|
||
GM@UG0W0 correlation energy: -0.054295 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.344810 | 9.382767 |
|
||
| 2 | 0.345559 | 9.403152 |
|
||
| 3 | 0.484469 | 13.183065 |
|
||
| 4 | 0.486952 | 13.250651 |
|
||
| 5 | 0.578707 | 15.747417 |
|
||
| 6 | 0.593032 | 16.137213 |
|
||
| 7 | 0.602971 | 16.407680 |
|
||
| 8 | 0.602971 | 16.407680 |
|
||
| 9 | 0.612219 | 16.659336 |
|
||
| 10 | 0.612219 | 16.659336 |
|
||
| 11 | 0.683308 | 18.593751 |
|
||
| 12 | 0.685590 | 18.655844 |
|
||
| 13 | 0.858121 | 23.350658 |
|
||
| 14 | 0.858121 | 23.350658 |
|
||
| 15 | 0.858481 | 23.360445 |
|
||
| 16 | 0.858481 | 23.360445 |
|
||
| 17 | 0.903256 | 24.578852 |
|
||
| 18 | 0.905988 | 24.653182 |
|
||
| 19 | 1.241706 | 33.788553 |
|
||
| 20 | 1.242190 | 33.801716 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
2 -0.000000 -0.000000 0.551183 0.303802 0.069988
|
||
3 0.000000 0.000000 -0.344927 0.118974 0.038426
|
||
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -1.135596 1.289579 0.497525
|
||
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
8 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
9 0.594612 1.196907 -0.000000 1.786150 0.729010
|
||
10 -1.196907 0.594612 -0.000000 1.786150 0.729010
|
||
11 0.000000 0.000000 0.322212 0.103821 0.047294
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 0.000979 -0.004448 0.000000 0.000021 0.000012
|
||
14 -0.004448 -0.000979 -0.000000 0.000021 0.000012
|
||
15 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
18 -0.000000 0.000000 0.220372 0.048564 0.029332
|
||
19 -0.000000 0.000000 -0.000077 0.000000 0.000000
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.382767 eV f = 0.0000 <S**2> = 0.2330
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698784
|
||
1B -> 2B = 0.698784
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.403152 eV f = 0.0700 <S**2> = 0.2504
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.699066
|
||
1B -> 2B = -0.699066
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.183065 eV f = 0.0384 <S**2> = 0.9818
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697773
|
||
1B -> 3B = 0.697773
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.250651 eV f = 0.0000 <S**2> = 0.9851
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.698336
|
||
1B -> 3B = -0.698336
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.747417 eV f = 0.4975 <S**2> = 0.9178
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.413932
|
||
1A -> 5A = -0.529926
|
||
1A -> 10A = 0.185409
|
||
1B -> 4B = -0.413932
|
||
1B -> 5B = -0.529926
|
||
1B -> 10B = -0.185409
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.137213 eV f = 0.0000 <S**2> = 0.8661
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.446346
|
||
1A -> 5A = -0.509788
|
||
1A -> 10A = 0.183369
|
||
1B -> 4B = 0.446346
|
||
1B -> 5B = 0.509788
|
||
1B -> 10B = 0.183369
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.407680 eV f = 0.0000 <S**2> = 1.0072
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.692836
|
||
1B -> 6B = 0.694427
|
||
1B -> 8B = 0.112576
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.407680 eV f = 0.0000 <S**2> = 1.0072
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.692836
|
||
1B -> 7B = 0.694427
|
||
1B -> 9B = -0.112576
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.659336 eV f = 0.7290 <S**2> = 0.9948
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.681860
|
||
1A -> 7A = 0.137900
|
||
1A -> 8A = -0.101656
|
||
1B -> 6B = 0.684690
|
||
1B -> 7B = -0.123080
|
||
1B -> 8B = 0.122484
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.659336 eV f = 0.7290 <S**2> = 0.9948
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.137900
|
||
1A -> 7A = -0.681860
|
||
1A -> 9A = -0.101656
|
||
1B -> 6B = 0.123080
|
||
1B -> 7B = 0.684690
|
||
1B -> 9B = -0.122484
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.593751 eV f = 0.0473 <S**2> = 0.9087
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.570151
|
||
1A -> 5A = 0.407614
|
||
1B -> 4B = -0.570151
|
||
1B -> 5B = 0.407614
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.655844 eV f = 0.0000 <S**2> = 0.9022
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.545105
|
||
1A -> 5A = 0.439294
|
||
1B -> 4B = 0.545105
|
||
1B -> 5B = -0.439294
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.350658 eV f = 0.0000 <S**2> = 1.0052
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.110307
|
||
1A -> 8A = -0.694430
|
||
1B -> 6B = -0.109041
|
||
1B -> 8B = 0.603314
|
||
1B -> 9B = -0.347130
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.350658 eV f = 0.0000 <S**2> = 1.0052
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.110307
|
||
1A -> 9A = 0.694430
|
||
1B -> 7B = 0.109041
|
||
1B -> 8B = 0.347130
|
||
1B -> 9B = 0.603314
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.360445 eV f = 0.0000 <S**2> = 0.9929
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.684720
|
||
1A -> 9A = -0.135281
|
||
1B -> 8B = -0.556087
|
||
1B -> 9B = 0.421793
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.360445 eV f = 0.0000 <S**2> = 0.9929
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.135281
|
||
1A -> 9A = -0.684720
|
||
1B -> 8B = 0.421793
|
||
1B -> 9B = 0.556087
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.578852 eV f = 0.0000 <S**2> = 1.0335
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.192713
|
||
1A -> 10A = 0.676432
|
||
1B -> 5B = -0.192713
|
||
1B -> 10B = 0.676432
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.653182 eV f = 0.0293 <S**2> = 0.9548
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.190986
|
||
1A -> 10A = -0.677099
|
||
1B -> 5B = -0.190986
|
||
1B -> 10B = 0.677099
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.788553 eV f = 0.0000 <S**2> = 1.0091
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.698243
|
||
1B -> 11B = 0.698243
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.801716 eV f = 0.0000 <S**2> = 0.9917
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.697468
|
||
1A -> 12A = 0.104839
|
||
1B -> 11B = -0.697468
|
||
1B -> 12B = 0.104839
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.140610
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999975290
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.526 seconds
|
||
|
||
Total CPU time for QuAcK = 19.043 seconds
|
||
|