2738 lines
198 KiB
Plaintext
2738 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000112 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 3.572896 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 5.1967468450
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 0.1924280766
|
||
------------------
|
||
|
||
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 = 1.111 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.8339265682 | -0.4157543457 | 1.000000 |
|
||
| 2 | -0.8804754763 | -0.4101069768 | 0.063989 |
|
||
| 3 | -0.9384011884 | -0.4803223677 | 0.074388 |
|
||
| 4 | -0.9835533817 | -0.5567917323 | 0.045206 |
|
||
| 5 | -0.9971027248 | -0.5957493594 | 0.019228 |
|
||
| 6 | -0.9997053194 | -0.6120178414 | 0.007462 |
|
||
| 7 | -1.0001469752 | -0.6187796405 | 0.002937 |
|
||
| 8 | -1.0002202402 | -0.6216160485 | 0.001232 |
|
||
| 9 | -1.0002324197 | -0.6228074521 | 0.000523 |
|
||
| 10 | -1.0002344573 | -0.6233067121 | 0.000220 |
|
||
| 11 | -1.0002348000 | -0.6235152816 | 0.000092 |
|
||
| 12 | -1.0002348579 | -0.6236021688 | 0.000038 |
|
||
| 13 | -1.0002348677 | -0.6236382820 | 0.000016 |
|
||
| 14 | -1.0002348693 | -0.6236532648 | 0.000007 |
|
||
| 15 | -1.0002348696 | -0.6236594722 | 0.000003 |
|
||
| 16 | -1.0002348697 | -0.6236620413 | 0.000001 |
|
||
| 17 | -1.0002348697 | -0.6236631036 | 0.000000 |
|
||
| 18 | -1.0002348697 | -0.6236635426 | 0.000000 |
|
||
| 19 | -1.0002348697 | -0.6236637240 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3856183037 au
|
||
One-electron a energy: -0.6928091519 au
|
||
One-electron b energy: -0.6928091519 au
|
||
Kinetic energy: 0.9970221933 au
|
||
Kinetic a energy: 0.4985110967 au
|
||
Kinetic b energy: 0.4985110967 au
|
||
Potential energy: -2.3826404971 au
|
||
Potential a energy: -1.1913202485 au
|
||
Potential b energy: -1.1913202485 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1929553574 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1929553574 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8166190814 au
|
||
Hartree aa energy: 0.3118318620 au
|
||
Hartree ab energy: 0.1929553574 au
|
||
Hartree bb energy: 0.3118318620 au
|
||
Exchange energy: -0.6236637240 au
|
||
Exchange a energy: -0.3118318620 au
|
||
Exchange b energy: -0.3118318620 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1926629463 au
|
||
Nuclear repulsion: 0.1924280766 au
|
||
UHF energy: -1.0002348697 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.601714 eV
|
||
UHF LUMO a energy: 1.348990 eV
|
||
UHF HOMOa-LUMOa gap: 14.950704 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.601714 eV
|
||
UHF LUMO b energy: 1.348990 eV
|
||
UHF HOMOb-LUMOb gap : 14.950704 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.226334
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.989141
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.02038369 -0.73227676 0.05689498 -0.00514218 0.15668944
|
||
2 -0.00207243 -0.02081356 -0.01099523 0.38197587 0.02872279
|
||
3 -0.00752699 0.77712995 -0.00855493 -3.13690077 -0.10723037
|
||
4 -0.00220135 -0.88457099 0.30296773 1.97306380 0.05285546
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00003977 0.00227740 0.03699875 -0.07645290 -0.40548239
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00094142 -0.00813832 -0.14274101 0.27816495 1.47987884
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00133774 0.00441787 0.08445380 -0.14823855 -0.82572545
|
||
14 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00004133 -0.00878763 -0.00401017 0.02685846 0.00431374
|
||
20 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00095062 -0.07828166 0.01088828 0.33767258 -0.00486724
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00017405 0.00146424 0.02319064 -0.04968505 -0.26263149
|
||
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 -0.00017405 0.00146424 0.02319064 -0.04968505 -0.26263149
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00020610 0.00328940 0.05474281 -0.11144001 -0.59035434
|
||
36 1.00920635 0.10480977 -0.09620351 0.03127668 0.11949806
|
||
37 -0.00507988 -0.00616012 -0.25564286 0.00912668 0.04225357
|
||
38 -0.00690350 0.08119271 2.69594613 0.01022083 -0.14562173
|
||
39 -0.00233812 0.02976682 -2.12252783 -0.29092871 -0.01959295
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00046331 0.00518463 -0.05563959 0.05673953 0.49149620
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00168049 -0.01317596 0.19973284 -0.21569766 -1.77496361
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00083967 0.01632569 -0.11488737 0.12449788 1.06794289
|
||
49 0.00071746 -0.00040831 -0.02418838 -0.00189702 -0.00070012
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00071746 -0.00040831 -0.02418838 -0.00189702 -0.00070012
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00068623 -0.00169227 -0.02475539 0.00499792 0.00343012
|
||
55 0.00075720 -0.01090491 -0.28600805 0.01829739 0.02962952
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00075720 -0.01090491 -0.28600805 0.01829739 0.02962952
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00090118 -0.00641683 -0.28253473 -0.01340021 0.00687773
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00029682 0.00327511 -0.03603278 0.03567846 0.31773139
|
||
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 -0.00029682 0.00327511 -0.03603278 0.03567846 0.31773139
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00068199 0.00681373 -0.08081637 0.08348256 0.71284832
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.08350401
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10603130
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71460916
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.64381213
|
||
5 0.05191739 0.29762910 0.01546429 -0.73307547 0.00000000
|
||
6 0.29762910 -0.05191739 -0.73307547 -0.01546429 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.62226018
|
||
8 -0.18920952 -1.08468979 -0.05631791 2.66971640 0.00000000
|
||
9 -1.08468979 0.18920952 2.66971640 0.05631791 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.26381246
|
||
11 0.09465408 0.54262762 0.03052407 -1.44697506 0.00000000
|
||
12 0.54262762 -0.09465408 -1.44697506 -0.03052407 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.34682572
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00041067 -0.00235424 0.00002128 -0.00100859 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
|
||
18 -0.00235424 0.00041067 -0.00100859 -0.00002128 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01037540
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00184338 0.01056760 -0.00009701 0.00459851 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
|
||
24 0.01056760 -0.00184338 0.00459851 0.00009701 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03585434
|
||
26 0.07592168 0.43523958 0.02254614 -1.06878612 0.00000000
|
||
27 0.19464506 -0.03395321 -0.47797568 -0.01008294 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.40458521
|
||
29 0.03395321 0.19464506 0.01008294 -0.47797568 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.03413334 0.19567769 0.01007410 -0.47755642 0.00000000
|
||
32 0.43523958 -0.07592168 -1.06878612 -0.02254614 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.40458521
|
||
34 0.19567769 -0.03413334 -0.47755642 -0.01007410 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.90121598
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.13717475
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12502119
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.80080928
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.65259624
|
||
40 0.11809894 0.67703102 -0.00508191 0.24090495 0.00000000
|
||
41 0.67703102 -0.11809894 0.24090495 0.00508191 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.46436882
|
||
43 -0.42644536 -2.44470222 0.01828932 -0.86699400 0.00000000
|
||
44 -2.44470222 0.42644536 -0.86699400 -0.01828932 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.66838131
|
||
46 0.23938210 1.37231635 -0.01147118 0.54378418 0.00000000
|
||
47 1.37231635 -0.23938210 0.54378418 0.01147118 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.08669065
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00016272 0.00093283 0.00005855 -0.00277530 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
|
||
53 0.00093283 -0.00016272 -0.00277530 -0.00005855 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01291467
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00075094 -0.00430494 -0.00027415 0.01299602 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
|
||
59 -0.00430494 0.00075094 0.01299602 0.00027415 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03761637
|
||
61 0.17193212 0.98564287 -0.00736488 0.34912784 0.00000000
|
||
62 0.44079289 -0.07689038 0.15613472 0.00329368 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.30142497
|
||
64 0.07689038 0.44079289 -0.00329368 0.15613472 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.07696442 0.44121737 -0.00326846 0.15493957 0.00000000
|
||
67 0.98564287 -0.17193212 0.34912784 0.00736488 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.30142497
|
||
69 0.44121737 -0.07696442 0.15493957 0.00326846 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.66921529
|
||
11 12 13 14 15
|
||
1 1.08746603 2.78708282 0.00000000 0.00000000 -0.24860853
|
||
2 0.43109811 1.21497743 0.00000000 0.00000000 -0.04052429
|
||
3 -2.34502676 -6.28740050 0.00000000 0.00000000 0.44307896
|
||
4 0.07253247 0.65230246 0.00000000 0.00000000 0.11355224
|
||
5 0.00000000 0.00000000 0.78498041 0.01922224 0.00000000
|
||
6 0.00000000 0.00000000 -0.01922224 0.78498041 0.00000000
|
||
7 0.03166155 -0.02343055 0.00000000 0.00000000 -0.49482883
|
||
8 0.00000000 0.00000000 -2.95875447 -0.07245262 0.00000000
|
||
9 0.00000000 0.00000000 0.07245262 -2.95875447 0.00000000
|
||
10 -0.10347189 0.08253912 0.00000000 0.00000000 1.90105103
|
||
11 0.00000000 0.00000000 0.50010380 0.01224631 0.00000000
|
||
12 0.00000000 0.00000000 -0.01224631 0.50010380 0.00000000
|
||
13 0.06199960 0.02299696 0.00000000 0.00000000 -0.20614080
|
||
14 0.01750228 0.06044478 0.00000000 0.00000000 -0.03518774
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01723864 -0.00042213 0.00000000
|
||
17 0.01750228 0.06044478 0.00000000 0.00000000 -0.03518774
|
||
18 0.00000000 0.00000000 0.00042213 -0.01723864 0.00000000
|
||
19 0.03531299 0.05454955 0.00000000 0.00000000 0.04600102
|
||
20 0.38807682 0.92617624 0.00000000 0.00000000 0.09908084
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.10823704 0.00265046 0.00000000
|
||
23 0.38807682 0.92617624 0.00000000 0.00000000 0.09908084
|
||
24 0.00000000 0.00000000 -0.00265046 0.10823704 0.00000000
|
||
25 0.29497278 0.95815035 0.00000000 0.00000000 -0.43444410
|
||
26 0.00000000 0.00000000 1.16103141 0.02843080 0.00000000
|
||
27 0.00000000 0.00000000 -0.01271464 0.51922903 0.00000000
|
||
28 0.02369121 -0.01744298 0.00000000 0.00000000 -0.32276505
|
||
29 0.00000000 0.00000000 0.51922903 0.01271464 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.52185118 0.01277885 0.00000000
|
||
32 0.00000000 0.00000000 -0.02843080 1.16103141 0.00000000
|
||
33 0.02369121 -0.01744298 0.00000000 0.00000000 -0.32276505
|
||
34 0.00000000 0.00000000 -0.01277885 0.52185118 0.00000000
|
||
35 0.04500755 -0.03579378 0.00000000 0.00000000 -0.73352899
|
||
36 2.69477941 -1.06505746 0.00000000 0.00000000 -0.09597707
|
||
37 1.20961166 -0.51869438 0.00000000 0.00000000 -0.14130704
|
||
38 -6.29621023 2.56686733 0.00000000 0.00000000 0.43287367
|
||
39 0.65532222 -0.42223534 0.00000000 0.00000000 -0.15765862
|
||
40 0.00000000 0.00000000 2.07682775 0.05085640 0.00000000
|
||
41 0.00000000 0.00000000 -0.05085640 2.07682775 0.00000000
|
||
42 0.00189019 -0.01989480 0.00000000 0.00000000 1.94510148
|
||
43 0.00000000 0.00000000 -7.88342180 -0.19304560 0.00000000
|
||
44 0.00000000 0.00000000 0.19304560 -7.88342180 0.00000000
|
||
45 -0.01466979 0.05845782 0.00000000 0.00000000 -7.40101860
|
||
46 0.00000000 0.00000000 1.48821521 0.03644273 0.00000000
|
||
47 0.00000000 0.00000000 -0.03644273 1.48821521 0.00000000
|
||
48 -0.04006003 -0.00406349 0.00000000 0.00000000 1.42616406
|
||
49 0.05399999 -0.02779819 0.00000000 0.00000000 -0.00327410
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00721814 0.00017675 0.00000000
|
||
52 0.05399999 -0.02779819 0.00000000 0.00000000 -0.00327410
|
||
53 0.00000000 0.00000000 -0.00017675 0.00721814 0.00000000
|
||
54 0.06166246 -0.00833105 0.00000000 0.00000000 0.00789395
|
||
55 0.91612125 -0.32400119 0.00000000 0.00000000 -0.01674977
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.04701908 -0.00115138 0.00000000
|
||
58 0.91612125 -0.32400119 0.00000000 0.00000000 -0.01674977
|
||
59 0.00000000 0.00000000 0.00115138 -0.04701908 0.00000000
|
||
60 0.87513783 -0.43173700 0.00000000 0.00000000 -0.09087816
|
||
61 0.00000000 0.00000000 3.07000383 0.07517684 0.00000000
|
||
62 0.00000000 0.00000000 -0.03362010 1.37294745 0.00000000
|
||
63 0.00068997 -0.01678536 0.00000000 0.00000000 1.28304018
|
||
64 0.00000000 0.00000000 1.37294745 0.03362010 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.37389925 0.03364341 0.00000000
|
||
67 0.00000000 0.00000000 -0.07517684 3.07000383 0.00000000
|
||
68 0.00068997 -0.01678536 0.00000000 0.00000000 1.28304018
|
||
69 0.00000000 0.00000000 -0.03364341 1.37389925 0.00000000
|
||
70 0.00454670 -0.02892600 0.00000000 0.00000000 2.87076850
|
||
16 17 18 19 20
|
||
1 -0.04354350 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.18739999 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.26868842 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.24723984 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.23371345 -2.08845224 0.00000000 0.00000000
|
||
6 0.00000000 2.08845224 -0.23371345 0.00000000 0.00000000
|
||
7 1.89141674 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.88304885 7.89088249 0.00000000 0.00000000
|
||
9 0.00000000 -7.89088249 0.88304885 0.00000000 0.00000000
|
||
10 -7.13219733 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.16485177 -1.47310754 0.00000000 0.00000000
|
||
12 0.00000000 1.47310754 -0.16485177 0.00000000 0.00000000
|
||
13 1.38985116 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.01991834 0.00000000 0.00000000 0.00269018 -0.00000509
|
||
15 0.00000000 0.00000000 0.00000000 0.00000588 0.00310635
|
||
16 0.00000000 -0.00096026 -0.00858083 0.00000000 0.00000000
|
||
17 -0.01991834 0.00000000 0.00000000 -0.00269018 0.00000509
|
||
18 0.00000000 0.00858083 -0.00096026 0.00000000 0.00000000
|
||
19 0.01800549 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.08850895 0.00000000 0.00000000 -0.01879047 0.00003557
|
||
21 0.00000000 0.00000000 0.00000000 -0.00004107 -0.02169737
|
||
22 0.00000000 0.00627395 0.05606374 0.00000000 0.00000000
|
||
23 0.08850895 0.00000000 0.00000000 0.01879047 -0.00003557
|
||
24 0.00000000 -0.05606374 0.00627395 0.00000000 0.00000000
|
||
25 -0.17082505 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.34501371 -3.08302606 0.00000000 0.00000000
|
||
27 0.00000000 1.37877117 -0.15429482 0.00000000 0.00000000
|
||
28 1.24961860 0.00000000 0.00000000 -0.00003644 0.00000007
|
||
29 0.00000000 -0.15429482 -1.37877117 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000008 -0.00004208
|
||
31 0.00000000 -0.15417551 -1.37770499 0.00000000 0.00000000
|
||
32 0.00000000 3.08302606 -0.34501371 0.00000000 0.00000000
|
||
33 1.24961860 0.00000000 0.00000000 0.00003644 -0.00000007
|
||
34 0.00000000 1.37770499 -0.15417551 0.00000000 0.00000000
|
||
35 2.78944387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.20560158 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.05463399 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.20808262 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.20509475 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.09216360 0.82356956 0.00000000 0.00000000
|
||
41 0.00000000 -0.82356956 0.09216360 0.00000000 0.00000000
|
||
42 0.75512326 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.35074936 -3.13427962 0.00000000 0.00000000
|
||
44 0.00000000 3.13427962 -0.35074936 0.00000000 0.00000000
|
||
45 -2.83366387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.07158063 0.63964110 0.00000000 0.00000000
|
||
47 0.00000000 -0.63964110 0.07158063 0.00000000 0.00000000
|
||
48 0.68100995 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.04908389 0.00000000 0.00000000 0.12722718 -0.00024084
|
||
50 0.00000000 0.00000000 0.00000000 0.00027810 0.14690929
|
||
51 0.00000000 -0.00322192 -0.02879089 0.00000000 0.00000000
|
||
52 0.04908389 0.00000000 0.00000000 -0.12722718 0.00024084
|
||
53 0.00000000 0.02879089 -0.00322192 0.00000000 0.00000000
|
||
54 -0.06985345 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.21586493 0.00000000 0.00000000 -0.93405464 0.00176816
|
||
56 0.00000000 0.00000000 0.00000000 -0.00204170 -1.07855339
|
||
57 0.00000000 0.02182677 0.19504302 0.00000000 0.00000000
|
||
58 -0.21586493 0.00000000 0.00000000 0.93405464 -0.00176816
|
||
59 0.00000000 -0.19504302 0.02182677 0.00000000 0.00000000
|
||
60 0.60901786 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.13599317 1.21522850 0.00000000 0.00000000
|
||
62 0.00000000 -0.54346671 0.06081799 0.00000000 0.00000000
|
||
63 0.50226693 0.00000000 0.00000000 -0.00002354 0.00000004
|
||
64 0.00000000 0.06081799 0.54346671 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000005 -0.00002718
|
||
66 0.00000000 0.06051011 0.54071543 0.00000000 0.00000000
|
||
67 0.00000000 -1.21522850 0.13599317 0.00000000 0.00000000
|
||
68 0.50226693 0.00000000 0.00000000 0.00002354 -0.00000004
|
||
69 0.00000000 -0.54071543 0.06051011 0.00000000 0.00000000
|
||
70 1.11131598 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 0.11118684 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.14420674 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.04742324 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.03734150 0.00000000 0.00000000
|
||
5 -0.36376006 0.17451359 0.00000000 0.00000000 0.00000000
|
||
6 -0.17451359 -0.36376006 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.78210499 0.00000000 0.00000000
|
||
8 1.38971717 -0.66671567 0.00000000 0.00000000 0.00000000
|
||
9 0.66671567 1.38971717 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -2.98882001 0.00000000 0.00000000
|
||
11 -0.28951585 0.13889499 0.00000000 0.00000000 0.00000000
|
||
12 -0.13889499 -0.28951585 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.62083559 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.04154698 0.13007990 0.00015797
|
||
15 0.00000000 0.00000000 0.00000000 0.00018240 -0.15020332
|
||
16 -0.04075501 0.01955218 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.04154698 -0.13007990 -0.00015797
|
||
18 -0.01955218 -0.04075501 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.11209902 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.40100920 -0.93544500 -0.00113598
|
||
21 0.00000000 0.00000000 0.00000000 -0.00131172 1.08015884
|
||
22 0.28536731 -0.13690473 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.40100920 0.93544500 0.00113598
|
||
24 0.13690473 0.28536731 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.68100909 0.00000000 0.00000000
|
||
26 -0.53247091 0.25545248 0.00000000 0.00000000 0.00000000
|
||
27 -0.11424182 -0.23812823 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.51259458 0.00002285 0.00000003
|
||
29 -0.23812823 0.11424182 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000003 -0.00002638
|
||
31 -0.23755634 0.11396746 0.00000000 0.00000000 0.00000000
|
||
32 -0.25545248 -0.53247091 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.51259458 -0.00002285 -0.00000003
|
||
34 -0.11396746 -0.23755634 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.14579253 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.17562180 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.15274877 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.12422159 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.10522726 0.00000000 0.00000000
|
||
40 -0.01588461 0.00762063 0.00000000 0.00000000 0.00000000
|
||
41 -0.00762063 -0.01588461 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.36354021 0.00000000 0.00000000
|
||
43 0.06298212 -0.03021562 0.00000000 0.00000000 0.00000000
|
||
44 0.03021562 0.06298212 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 1.41908137 0.00000000 0.00000000
|
||
46 -0.01260707 0.00604823 0.00000000 0.00000000 0.00000000
|
||
47 -0.00604823 -0.01260707 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.28750174 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.03427693 -0.00248557 -0.00000302
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000349 0.00287009
|
||
51 0.12432170 -0.05964324 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.03427693 0.00248557 0.00000302
|
||
53 0.05964324 0.12432170 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.10637240 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.40820607 0.01882414 0.00002286
|
||
56 0.00000000 0.00000000 0.00000000 0.00002640 -0.02173625
|
||
57 -0.91397317 0.43847788 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.40820607 -0.01882414 -0.00002286
|
||
59 -0.43847788 -0.91397317 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.61994619 0.00000000 0.00000000
|
||
61 -0.02267954 0.01088049 0.00000000 0.00000000 0.00000000
|
||
62 -0.00486590 -0.01014260 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.23634186 0.00003876 0.00000005
|
||
64 -0.01014260 0.00486590 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000005 -0.00004476
|
||
66 -0.01059591 0.00508338 0.00000000 0.00000000 0.00000000
|
||
67 -0.01088049 -0.02267954 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.23634186 -0.00003876 -0.00000005
|
||
69 -0.00508338 -0.01059591 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.53199218 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 0.09807576 0.45311675 1.68347998
|
||
2 0.00000000 0.00000000 -0.09629928 -0.14748774 -0.21028141
|
||
3 0.00000000 0.00000000 -0.30884260 -1.49197848 -5.80833953
|
||
4 0.00000000 0.00000000 0.28068757 0.04438484 0.51456224
|
||
5 -0.01927221 0.15390143 0.00000000 0.00000000 0.00000000
|
||
6 -0.15390143 -0.01927221 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.06452759 0.12739667 -0.06135233
|
||
8 0.07377923 -0.58917636 0.00000000 0.00000000 0.00000000
|
||
9 0.58917636 0.07377923 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -4.09426599 -0.44486265 0.23033556
|
||
11 -0.01602602 0.12797846 0.00000000 0.00000000 0.00000000
|
||
12 -0.12797846 -0.01602602 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 1.05961627 0.08772598 -0.05745691
|
||
14 0.00000000 0.00000000 0.05188536 0.03826789 0.11542164
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01762298 -0.14073128 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.05188536 0.03826789 0.11542164
|
||
18 0.14073128 0.01762298 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.07559976 0.02769446 0.11901870
|
||
20 0.00000000 0.00000000 -0.27287942 0.44740254 1.83281862
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.12743748 1.01767329 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.27287942 0.44740254 1.83281862
|
||
24 -1.01767329 -0.12743748 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.76254112 0.61432178 1.75753713
|
||
26 -0.02818361 0.22506491 0.00000000 0.00000000 0.00000000
|
||
27 -0.10065209 -0.01260409 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.69678359 0.09336240 -0.04397787
|
||
29 -0.01260409 0.10065209 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.01251406 0.09993311 0.00000000 0.00000000 0.00000000
|
||
32 -0.22506491 -0.02818361 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.69678359 0.09336240 -0.04397787
|
||
34 -0.09993311 -0.01251406 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.54092576 0.18357352 -0.08588784
|
||
36 0.00000000 0.00000000 -0.13159554 1.63948992 -0.57059184
|
||
37 0.00000000 0.00000000 0.10829335 -0.18624341 -0.02089499
|
||
38 0.00000000 0.00000000 0.38418791 -5.73470985 2.07555450
|
||
39 0.00000000 0.00000000 -0.28033870 0.47572214 -0.26195349
|
||
40 0.03242814 -0.25896032 0.00000000 0.00000000 0.00000000
|
||
41 0.25896032 0.03242814 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.95599578 -0.01922714 -0.14093013
|
||
43 -0.12572372 1.00398776 0.00000000 0.00000000 0.00000000
|
||
44 -1.00398776 -0.12572372 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -3.70624810 0.04921519 0.49844257
|
||
46 0.02895723 -0.23124277 0.00000000 0.00000000 0.00000000
|
||
47 0.23124277 0.02895723 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 1.01128807 0.00451217 -0.10233025
|
||
49 0.00000000 0.00000000 -0.04778610 0.11941172 -0.03583154
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00503534 -0.04021057 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.04778610 0.11941172 -0.03583154
|
||
53 0.04021057 0.00503534 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.05983103 0.11769545 -0.04303386
|
||
55 0.00000000 0.00000000 0.20780564 1.78607324 -0.66611362
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.03832673 0.30606448 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.20780564 1.78607324 -0.66611362
|
||
59 -0.30606448 -0.03832673 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.71213711 1.80876768 -0.50508207
|
||
61 0.04725393 -0.37735413 0.00000000 0.00000000 0.00000000
|
||
62 0.16875790 0.02113260 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.62620613 -0.01526057 -0.10304691
|
||
64 0.02113260 -0.16875790 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.02100900 -0.16777086 0.00000000 0.00000000 0.00000000
|
||
67 0.37735413 0.04725393 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.62620613 -0.01526057 -0.10304691
|
||
69 0.16777086 0.02100900 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.38148844 -0.02994765 -0.20138092
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.22358096
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07872201
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.05514496
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22299963
|
||
5 -1.43740823 -0.29578794 -3.50701771 1.53038229 0.00000000
|
||
6 0.29578794 -1.43740823 1.53038229 3.50701771 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.03384655
|
||
8 4.45075133 0.91586963 10.93213253 -4.77053251 0.00000000
|
||
9 -0.91586963 4.45075133 -4.77053251 -10.93213253 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.22740235
|
||
11 -0.41230021 -0.08484258 -1.11788370 0.48781887 0.00000000
|
||
12 0.08484258 -0.41230021 0.48781887 1.11788370 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.21811061
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.01376004
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00314221 0.00064660 -0.00151141 0.00065955 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.01376004
|
||
18 -0.00064660 0.00314221 0.00065955 0.00151141 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00310951
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.04068253
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01707689 0.00351406 -0.00751361 0.00327877 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.04068253
|
||
24 -0.00351406 0.01707689 0.00327877 0.00751361 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.08877017
|
||
26 -2.15782827 -0.44403500 -5.25908492 2.29494433 0.00000000
|
||
27 0.19857849 -0.96501014 1.02633030 2.35193427 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.04155669
|
||
29 -0.96501014 -0.19857849 -2.35193427 1.02633030 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.97482560 -0.20059830 -2.34736899 1.02433812 0.00000000
|
||
32 0.44403500 -2.15782827 2.29494433 5.25908492 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.04155669
|
||
34 0.20059830 -0.97482560 1.02433812 2.34736899 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01355559
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02142194
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03300110
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.17824106
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.15458163
|
||
40 -3.71879481 -0.76524860 1.47154394 -0.64214811 0.00000000
|
||
41 0.76524860 -3.71879481 -0.64214811 -1.47154394 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -4.31953858
|
||
43 11.56871807 2.38059526 -4.60496943 2.00950330 0.00000000
|
||
44 -2.38059526 11.56871807 2.00950330 4.60496943 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 13.53048176
|
||
46 -1.16011897 -0.23872772 0.50155263 -0.21886609 0.00000000
|
||
47 0.23872772 -1.16011897 -0.21886609 -0.50155263 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.50535824
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00230369
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00114502 -0.00023562 -0.00349395 0.00152468 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00230369
|
||
53 0.00023562 -0.00114502 0.00152468 0.00349395 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00660514
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00339288
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00570473 -0.00117391 -0.01596487 0.00696671 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00339288
|
||
59 0.00117391 -0.00570473 0.00696671 0.01596487 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04580236
|
||
61 -5.56318903 -1.14478556 2.19967904 -0.95988960 0.00000000
|
||
62 0.51196367 -2.48793377 -0.42927568 -0.98372637 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -2.88262728
|
||
64 -2.48793377 -0.51196367 0.98372637 -0.42927568 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -2.49145462 -0.51268819 0.97339182 -0.42476592 0.00000000
|
||
67 1.14478556 -5.56318903 -0.95988960 -2.19967904 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -2.88262728
|
||
69 0.51268819 -2.49145462 -0.42476592 -0.97339182 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -6.42705706
|
||
36 37 38 39 40
|
||
1 0.00142144 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.04017154 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.17254366 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.17109548 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 4.31098357 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 -13.51621402 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 1.50990143 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00341171 0.00000000 0.00000000 0.00005908 0.00000029
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000033 0.00006822
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00341171 0.00000000 0.00000000 -0.00005908 -0.00000029
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00665981 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00069342 0.00000000 0.00000000 0.00002573 0.00000013
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000014 0.00002972
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00069342 0.00000000 0.00000000 -0.00002573 -0.00000013
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.05272810 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00001173 -0.00000307 0.00000000 0.00000000
|
||
27 0.00000000 -0.00000412 -0.00001573 0.00000000 0.00000000
|
||
28 2.88593916 0.00000000 0.00000000 -0.00025284 -0.00000123
|
||
29 0.00000000 -0.00001573 0.00000412 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000142 -0.00029195
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000307 0.00001173 0.00000000 0.00000000
|
||
33 2.88593916 0.00000000 0.00000000 0.00025284 0.00000123
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 6.42798811 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.22764285 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.08355247 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.05092616 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.23367437 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.37502707 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 -1.29432715 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.33371137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.01484648 0.00000000 0.00000000 0.00003555 0.00000017
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000020 0.00004105
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.01484648 0.00000000 0.00000000 -0.00003555 -0.00000017
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00503949 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.04122050 0.00000000 0.00000000 -0.00004179 -0.00000020
|
||
56 0.00000000 0.00000000 0.00000000 0.00000023 -0.00004826
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.04122050 0.00000000 0.00000000 0.00004179 0.00000020
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.08642789 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.76479024 -0.20023956 -0.00000000 -0.00000000
|
||
62 0.00000000 -0.26864956 -1.02607379 0.00000000 0.00000001
|
||
63 0.27098780 0.00000000 0.00000000 0.86601513 0.00421087
|
||
64 0.00000000 -1.02607379 0.26864956 0.00000000 0.00000001
|
||
65 0.00000000 0.00000001 0.00000001 -0.00486229 0.99998813
|
||
66 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.20023956 0.76479024 -0.00000000 -0.00000001
|
||
68 0.27098780 -0.00000000 -0.00000000 -0.86601513 -0.00421087
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.52017316 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 -0.36014679 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.18998185 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.05925503 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.12390900 0.00000000 0.00000000
|
||
5 0.05840139 0.00217402 0.00000000 0.00000000 0.00000000
|
||
6 -0.00217402 0.05840139 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.23994508 0.00000000 0.00000000
|
||
8 -0.18039663 -0.00671534 0.00000000 0.00000000 0.00000000
|
||
9 0.00671534 -0.18039663 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.75251453 0.00000000 0.00000000
|
||
11 0.02803019 0.00104344 0.00000000 0.00000000 0.00000000
|
||
12 -0.00104344 0.02803019 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.12608881 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.00952650 -0.00003823 0.00000004
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000004 -0.00004414
|
||
16 0.00090271 0.00003360 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00952650 0.00003823 -0.00000004
|
||
18 -0.00003360 0.00090271 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.01924292 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.02674738 0.00004083 -0.00000004
|
||
21 0.00000000 0.00000000 0.00000000 0.00000004 0.00004715
|
||
22 0.00039674 0.00001477 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.02674738 -0.00004083 0.00000004
|
||
24 -0.00001477 0.00039674 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.02087106 0.00000000 0.00000000
|
||
26 0.08232631 0.00306463 0.00000000 0.00000000 0.00000000
|
||
27 -0.00137054 0.03681744 0.00000000 0.00000000 -0.00000000
|
||
28 0.00000000 0.00000000 -0.22650314 0.86602499 -0.00080270
|
||
29 0.03681744 0.00137054 0.00000000 -0.00000000 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00092688 0.99999952
|
||
31 0.03130490 0.00116534 0.00000000 0.00000000 0.00000000
|
||
32 -0.00306463 0.08232631 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.22650314 -0.86602499 0.00080270
|
||
34 -0.00116534 0.03130490 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.21452190 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.03896721 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.01974684 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00209793 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.03475992 0.00000000 0.00000000
|
||
40 -0.00425210 -0.00015829 0.00000000 0.00000000 0.00000000
|
||
41 0.00015829 -0.00425210 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.05375795 0.00000000 0.00000000
|
||
43 0.01353237 0.00050375 0.00000000 0.00000000 0.00000000
|
||
44 -0.00050375 0.01353237 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.18121835 0.00000000 0.00000000
|
||
46 -0.00244593 -0.00009105 0.00000000 0.00000000 0.00000000
|
||
47 0.00009105 -0.00244593 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.04272268 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.00504343 -0.00006084 0.00000006
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000007 -0.00007025
|
||
51 0.00029275 0.00001090 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00504343 0.00006084 -0.00000006
|
||
53 -0.00001090 0.00029275 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00536652 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.00291251 -0.00002333 0.00000002
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00002694
|
||
57 0.00027496 0.00001024 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00291251 0.00002333 -0.00000002
|
||
59 -0.00001024 0.00027496 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00551496 0.00000000 0.00000000
|
||
61 0.60602149 0.02255940 0.00000000 0.00000000 0.00000000
|
||
62 -0.01008887 0.27102105 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.63150823 0.00025305 -0.00000023
|
||
64 0.27102105 0.01008887 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000027 0.00029220
|
||
66 -1.09728119 -0.04084675 0.00000000 0.00000000 0.00000000
|
||
67 -0.02255940 0.60602149 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.63150823 -0.00025305 0.00000023
|
||
69 0.04084675 -1.09728119 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.06941799 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.04673955
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02509643
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.01324128
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00566043
|
||
5 0.00000000 0.00000000 -0.00282454 0.00367855 0.00000000
|
||
6 0.00000000 0.00000000 -0.00367855 -0.00282454 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.11035415
|
||
8 0.00000000 0.00000000 0.00896539 -0.01167608 0.00000000
|
||
9 0.00000000 0.00000000 0.01167608 0.00896539 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.35862372
|
||
11 0.00000000 0.00000000 -0.00158503 0.00206426 0.00000000
|
||
12 0.00000000 0.00000000 -0.00206426 -0.00158503 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.07245459
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00276377
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00016901 0.00022011 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00276377
|
||
18 0.00000000 0.00000000 -0.00022011 -0.00016901 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00983090
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.00899261
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00016267 0.00021185 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.00899261
|
||
24 0.00000000 0.00000000 -0.00021185 -0.00016267 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00088470
|
||
26 -0.72372081 0.31816378 0.36900899 -0.48057923 0.00000000
|
||
27 0.42686150 0.97097336 0.21492156 0.16502583 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.59658131
|
||
29 0.97097336 -0.42686150 0.16502583 -0.21492156 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 0.00000000 -0.66887611 0.87111149 0.00000000
|
||
32 -0.31816378 -0.72372081 0.48057923 0.36900899 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.59658131
|
||
34 -0.00000000 -0.00000000 -0.87111149 -0.66887611 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 1.14749925
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.36873075
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.19269041
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.06865266
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.12090730
|
||
40 0.00000000 0.00000000 0.03419337 -0.04453177 0.00000000
|
||
41 0.00000000 0.00000000 0.04453177 0.03419337 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.24960128
|
||
43 -0.00000000 0.00000000 -0.10524491 0.13706582 0.00000000
|
||
44 -0.00000000 -0.00000000 -0.13706582 -0.10524491 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.78360560
|
||
46 0.00000000 0.00000000 0.01658136 -0.02159475 0.00000000
|
||
47 0.00000000 0.00000000 0.02159475 0.01658136 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.13585588
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00837738
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00057478 0.00074857 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00837738
|
||
53 0.00000000 0.00000000 -0.00074857 -0.00057478 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.02132782
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.02626422
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00021821 0.00028418 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.02626422
|
||
59 0.00000000 0.00000000 -0.00028418 -0.00021821 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01883048
|
||
61 0.00001110 -0.00000488 0.04486744 -0.05843316 0.00000000
|
||
62 -0.00000655 -0.00001489 0.02613210 0.02006533 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.07538833
|
||
64 -0.00001489 0.00000655 0.02006533 -0.02613210 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.02341804 -0.03049850 0.00000000
|
||
67 0.00000488 0.00001110 0.05843316 0.04486744 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.07538833
|
||
69 0.00000000 0.00000000 0.03049850 0.02341804 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.45898682
|
||
51 52 53 54 55
|
||
1 -0.79129291 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.33164826 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.33670817 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.23927841 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.05112737 -0.00608191 0.00000000 0.00000000
|
||
6 0.00000000 0.00608191 0.05112737 0.00000000 0.00000000
|
||
7 -0.15232635 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -0.12341622 0.01468112 0.00000000 0.00000000
|
||
9 0.00000000 -0.01468112 -0.12341622 0.00000000 0.00000000
|
||
10 0.40637849 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.03032215 -0.00360701 0.00000000 0.00000000
|
||
12 0.00000000 0.00360701 0.03032215 0.00000000 0.00000000
|
||
13 -0.09877625 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.32917000 0.00000000 0.00000000 -0.00008887 -0.01264634
|
||
15 0.00000000 0.00000000 0.00000000 0.01460274 -0.00010261
|
||
16 0.00000000 0.21652930 -0.02575749 0.00000000 0.00000000
|
||
17 0.32917000 0.00000000 0.00000000 0.00008887 0.01264634
|
||
18 0.00000000 0.02575749 0.21652930 0.00000000 0.00000000
|
||
19 -0.69669155 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.16685933 0.00000000 0.00000000 0.00004210 0.00599168
|
||
21 0.00000000 0.00000000 0.00000000 -0.00691859 0.00004862
|
||
22 0.00000000 -0.10254935 0.01219888 0.00000000 0.00000000
|
||
23 -0.16685933 0.00000000 0.00000000 -0.00004210 -0.00599168
|
||
24 0.00000000 -0.01219888 -0.10254935 0.00000000 0.00000000
|
||
25 0.31817359 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.04298581 -0.00511343 0.00000000 0.00000000
|
||
27 0.00000000 0.00228679 0.01922384 0.00000000 0.00000000
|
||
28 -0.06633821 0.00000000 0.00000000 -0.00000046 -0.00006504
|
||
29 0.00000000 0.01922384 -0.00228679 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00007510 -0.00000053
|
||
31 0.00000000 0.02050468 -0.00243916 0.00000000 0.00000000
|
||
32 0.00000000 0.00511343 0.04298581 0.00000000 0.00000000
|
||
33 -0.06633821 0.00000000 0.00000000 0.00000046 0.00006504
|
||
34 0.00000000 0.00243916 0.02050468 0.00000000 0.00000000
|
||
35 -0.15463884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.52508752 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.22202098 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.20790045 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.18384984 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00552341 -0.00065704 0.00000000 0.00000000
|
||
41 0.00000000 0.00065704 0.00552341 0.00000000 0.00000000
|
||
42 0.04574120 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.01249470 0.00148632 0.00000000 0.00000000
|
||
44 0.00000000 -0.00148632 -0.01249470 0.00000000 0.00000000
|
||
45 -0.11008329 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00300180 -0.00035708 0.00000000 0.00000000
|
||
47 0.00000000 0.00035708 0.00300180 0.00000000 0.00000000
|
||
48 0.02245713 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.49740920 0.00000000 0.00000000 -0.00744681 -1.05974644
|
||
50 0.00000000 0.00000000 0.00000000 1.22368979 -0.00859883
|
||
51 0.00000000 -1.19548263 0.14221000 0.00000000 0.00000000
|
||
52 0.49740920 0.00000000 0.00000000 0.00744681 1.05974644
|
||
53 0.00000000 -0.14221000 -1.19548263 0.00000000 0.00000000
|
||
54 -1.01887783 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.25029432 0.00000000 0.00000000 0.00362829 0.51633741
|
||
56 0.00000000 0.00000000 0.00000000 -0.59621509 0.00418959
|
||
57 0.00000000 0.58241682 -0.06928206 0.00000000 0.00000000
|
||
58 -0.25029432 0.00000000 0.00000000 -0.00362829 -0.51633741
|
||
59 0.00000000 0.06928206 0.58241682 0.00000000 0.00000000
|
||
60 0.48937026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00429031 -0.00051036 0.00000000 0.00000000
|
||
62 0.00000000 0.00022824 0.00191868 0.00000000 0.00000000
|
||
63 0.01885238 0.00000000 0.00000000 0.00000019 0.00002687
|
||
64 0.00000000 0.00191868 -0.00022824 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00003103 0.00000022
|
||
66 0.00000000 0.00182751 -0.00021739 0.00000000 0.00000000
|
||
67 0.00000000 0.00051036 0.00429031 0.00000000 0.00000000
|
||
68 0.01885238 0.00000000 0.00000000 -0.00000019 -0.00002687
|
||
69 0.00000000 0.00021739 0.00182751 0.00000000 0.00000000
|
||
70 0.03816343 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.63400718
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.24883717
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.33169578
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.12248587
|
||
5 0.00000000 0.00000000 0.01157518 -0.00566661 0.00000000
|
||
6 0.00000000 0.00000000 -0.00566661 -0.01157518 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.24224302
|
||
8 0.00000000 0.00000000 -0.02783247 0.01362533 0.00000000
|
||
9 0.00000000 0.00000000 0.01362533 0.02783247 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.65026391
|
||
11 0.00000000 0.00000000 0.00716621 -0.00350821 0.00000000
|
||
12 0.00000000 0.00000000 -0.00350821 -0.00716621 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.17745165
|
||
14 -0.00545974 1.05941281 0.00000000 0.00000000 -0.51605009
|
||
15 1.22330454 0.00630436 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -1.08119479 0.52929683 0.00000000
|
||
17 0.00545974 -1.05941281 0.00000000 0.00000000 -0.51605009
|
||
18 0.00000000 0.00000000 0.52929683 1.08119479 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 1.00633559
|
||
20 0.00264804 -0.51382749 0.00000000 0.00000000 0.24764624
|
||
21 -0.59331688 -0.00305769 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.52515186 -0.25708708 0.00000000
|
||
23 -0.00264804 0.51382749 0.00000000 0.00000000 0.24764624
|
||
24 0.00000000 0.00000000 -0.25708708 -0.52515186 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.52281377
|
||
26 0.00000000 0.00000000 0.00944038 -0.00462152 0.00000000
|
||
27 0.00000000 0.00000000 -0.00206681 -0.00422187 0.00000000
|
||
28 -0.00000014 0.00002777 0.00000000 0.00000000 -0.10009054
|
||
29 0.00000000 0.00000000 0.00422187 -0.00206681 0.00000000
|
||
30 0.00003207 0.00000017 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00471396 -0.00230771 0.00000000
|
||
32 0.00000000 0.00000000 -0.00462152 -0.00944038 0.00000000
|
||
33 0.00000014 -0.00002777 0.00000000 0.00000000 -0.10009054
|
||
34 0.00000000 0.00000000 -0.00230771 -0.00471396 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.24787103
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.91984287
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.36299433
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.46019203
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.21211378
|
||
40 0.00000000 0.00000000 -0.04527647 0.02216501 0.00000000
|
||
41 0.00000000 0.00000000 0.02216501 0.04527647 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.27338647
|
||
43 0.00000000 0.00000000 0.10456340 -0.05118881 0.00000000
|
||
44 0.00000000 0.00000000 -0.05118881 -0.10456340 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.71739142
|
||
46 0.00000000 0.00000000 -0.02727697 0.01335339 0.00000000
|
||
47 0.00000000 0.00000000 0.01335339 0.02727697 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.19798943
|
||
49 0.00006566 -0.01274028 0.00000000 0.00000000 0.35702948
|
||
50 -0.01471121 -0.00007581 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.19737705 0.09662556 0.00000000
|
||
52 -0.00006566 0.01274028 0.00000000 0.00000000 0.35702948
|
||
53 0.00000000 0.00000000 0.09662556 0.19737705 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.67972772
|
||
55 -0.00003271 0.00634788 0.00000000 0.00000000 -0.16596418
|
||
56 0.00732990 0.00003777 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.09849952 -0.04822025 0.00000000
|
||
58 0.00003271 -0.00634788 0.00000000 0.00000000 -0.16596418
|
||
59 0.00000000 0.00000000 -0.04822025 -0.09849952 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.37352023
|
||
61 0.00000000 0.00000000 -0.03460787 0.01694222 0.00000000
|
||
62 0.00000000 0.00000000 0.00757679 0.01547711 0.00000000
|
||
63 0.00000033 -0.00006322 0.00000000 0.00000000 -0.10882005
|
||
64 0.00000000 0.00000000 -0.01547711 0.00757679 0.00000000
|
||
65 -0.00007300 -0.00000038 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.01670620 0.00817849 0.00000000
|
||
67 0.00000000 0.00000000 0.01694222 0.03460787 0.00000000
|
||
68 -0.00000033 0.00006322 0.00000000 0.00000000 -0.10882005
|
||
69 0.00000000 0.00000000 0.00817849 0.01670620 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.26788900
|
||
61 62 63 64 65
|
||
1 -3.82311697 -0.00000000 -0.00000000 -13.11714016 0.00000000
|
||
2 0.91929994 0.00000000 0.00000000 2.93596677 0.00000000
|
||
3 2.41704103 0.00000000 0.00000000 8.70615882 0.00000000
|
||
4 1.06601372 0.00000000 0.00000000 3.47720618 0.00000000
|
||
5 0.00000000 -0.25114689 0.05473938 0.00000000 1.33868166
|
||
6 0.00000000 0.05473938 0.25114689 0.00000000 -0.05345266
|
||
7 -0.17604856 0.00000000 0.00000000 0.13453839 0.00000000
|
||
8 0.00000000 1.79332929 -0.39086981 0.00000000 -8.85762618
|
||
9 0.00000000 -0.39086981 -1.79332929 0.00000000 0.35367906
|
||
10 1.11628748 0.00000000 0.00000000 -0.73501787 0.00000000
|
||
11 0.00000000 -0.11365370 0.02477169 0.00000000 0.66161774
|
||
12 0.00000000 0.02477169 0.11365370 0.00000000 -0.02641795
|
||
13 -0.09944092 0.00000000 0.00000000 0.10203206 0.00000000
|
||
14 0.11700170 0.00000000 0.00000000 0.54770127 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.01714193 0.00373622 0.00000000 -0.00511644
|
||
17 0.11700170 0.00000000 0.00000000 0.54770127 0.00000000
|
||
18 0.00000000 0.00373622 0.01714193 0.00000000 0.00020430
|
||
19 0.19411736 0.00000000 0.00000000 0.47518980 0.00000000
|
||
20 -0.20249224 0.00000000 0.00000000 -0.88687165 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.01455009 -0.00317130 0.00000000 0.00435098
|
||
23 -0.20249224 0.00000000 0.00000000 -0.88687165 0.00000000
|
||
24 0.00000000 -0.00317130 -0.01455009 0.00000000 -0.00017373
|
||
25 -0.26711884 0.00000000 0.00000000 -0.82263989 0.00000000
|
||
26 0.00000000 -1.02545843 0.22350649 0.00000000 4.96187354
|
||
27 0.00000000 0.09995514 0.45859895 0.00000000 -0.08860387
|
||
28 -0.26543101 0.00000000 0.00000000 0.16353608 0.00000000
|
||
29 0.00000000 -0.45859895 0.09995514 0.00000000 2.21901731
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.45368321 0.09888372 0.00000000 2.22041549
|
||
32 0.00000000 0.22350649 1.02545843 0.00000000 -0.19812428
|
||
33 -0.26543101 0.00000000 0.00000000 0.16353608 0.00000000
|
||
34 0.00000000 0.09888372 0.45368321 0.00000000 -0.08865970
|
||
35 -0.62299905 0.00000000 0.00000000 0.39140326 0.00000000
|
||
36 -14.23420595 0.00000000 0.00000000 3.60137152 0.00000000
|
||
37 3.20439771 0.00000000 0.00000000 -0.75225149 0.00000000
|
||
38 9.42322126 0.00000000 -0.00000000 -2.47635807 0.00000000
|
||
39 3.76915916 0.00000000 0.00000000 -0.92530121 0.00000000
|
||
40 0.00000000 -1.30837804 0.28517098 0.00000000 -0.34262562
|
||
41 0.00000000 0.28517098 1.30837804 -0.00000000 0.01368081
|
||
42 0.07230993 0.00000000 0.00000000 0.62186173 0.00000000
|
||
43 0.00000000 8.65006699 -1.88534813 0.00000000 2.13254851
|
||
44 0.00000000 -1.88534813 -8.65006699 0.00000000 -0.08515123
|
||
45 -0.50314396 0.00000000 -0.00000000 -3.86800319 0.00000000
|
||
46 0.00000000 -0.63833632 0.13913027 0.00000000 -0.17808700
|
||
47 0.00000000 0.13913027 0.63833632 0.00000000 0.00711089
|
||
48 0.03266103 0.00000000 0.00000000 0.33530635 0.00000000
|
||
49 0.56860403 0.00000000 0.00000000 -0.18690018 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00258242 -0.00056286 0.00000000 -0.01717446
|
||
52 0.56860403 0.00000000 0.00000000 -0.18690018 0.00000000
|
||
53 0.00000000 -0.00056286 -0.00258242 0.00000000 0.00068576
|
||
54 0.57186365 0.00000000 0.00000000 -0.09212536 0.00000000
|
||
55 -0.93373732 0.00000000 0.00000000 0.28818878 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00224485 0.00048928 0.00000000 0.01485774
|
||
58 -0.93373732 0.00000000 0.00000000 0.28818878 0.00000000
|
||
59 0.00000000 0.00048928 0.00224485 0.00000000 -0.00059326
|
||
60 -0.93633209 0.00000000 0.00000000 0.20610431 0.00000000
|
||
61 0.00000000 -4.85150364 1.05742225 0.00000000 -1.17485948
|
||
62 0.00000000 0.47289361 2.16965839 -0.00000000 0.02097939
|
||
63 0.12704912 0.00000000 0.00000000 0.94189950 0.00000000
|
||
64 0.00000000 -2.16965839 0.47289361 0.00000000 -0.52541313
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -2.16882256 0.47271143 0.00000000 -0.53046162
|
||
67 0.00000000 1.05742225 4.85150364 -0.00000000 0.04691135
|
||
68 0.12704912 0.00000000 0.00000000 0.94189950 0.00000000
|
||
69 0.00000000 0.47271143 2.16882256 -0.00000000 0.02118098
|
||
70 0.28601942 0.00000000 0.00000000 2.14062352 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 5.61504384 0.44332927 -52.03582669 -56.48363199
|
||
2 0.00000000 -1.18534168 -0.10029900 25.28370466 27.28408196
|
||
3 0.00000000 -3.77915862 -0.22399838 30.53141788 33.50672567
|
||
4 0.00000000 -1.39290224 -0.18292423 14.71149403 15.75598586
|
||
5 0.05345266 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 1.33868166 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.30074864 -1.47161090 0.02023271 -0.02227735
|
||
8 -0.35367906 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -8.85762618 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -1.71547402 9.33293807 -0.08501849 0.09279930
|
||
11 0.02641795 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.66161774 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.22423547 -0.74613656 -0.01589663 0.00098046
|
||
14 0.00000000 -0.22361051 -0.03137464 -3.38924161 -3.63677789
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00020430 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.22361051 -0.03137464 -3.38924161 -3.63677789
|
||
18 -0.00511644 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.31936896 -0.01523554 -3.35006294 -3.67508295
|
||
20 0.00000000 0.34298520 0.02603759 -3.09452474 -3.47860351
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00017373 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.34298520 0.02603759 -3.09452474 -3.47860351
|
||
24 0.00435098 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.43252095 0.01283710 -3.15993098 -3.41631825
|
||
26 0.19812428 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 2.21901731 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.39683770 -2.31577431 0.03296698 -0.03338345
|
||
29 0.08860387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.08865970 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 4.96187354 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.39683770 -2.31577431 0.03296698 -0.03338345
|
||
34 2.22041549 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.91986156 -5.17723648 0.04342626 -0.04443921
|
||
36 0.00000000 -1.00112480 1.47078213 -56.09201483 52.45407442
|
||
37 0.00000000 0.18342823 -0.26461456 27.24323482 -25.32726376
|
||
38 0.00000000 0.77842763 -1.00442166 32.93933846 -31.14209509
|
||
39 0.00000000 0.16012723 -0.32417699 15.84225480 -14.61722327
|
||
40 -0.01368081 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.34262562 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.39482952 0.16637635 -0.01854872 -0.02367675
|
||
43 0.08515123 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 2.13254851 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -8.72864113 -1.24841781 0.07793573 0.09864449
|
||
46 -0.00711089 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.17808700 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.72327340 0.01011068 0.01575278 0.00217833
|
||
49 0.00000000 0.03715730 -0.05782771 -3.65048303 3.37466800
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00068576 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.03715730 -0.05782771 -3.65048303 3.37466800
|
||
53 -0.01717446 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.06127713 -0.15370461 -3.61431160 3.41573288
|
||
55 0.00000000 -0.07413852 0.06760551 -3.34502331 3.23895903
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00059326 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.07413852 0.06760551 -3.34502331 3.23895903
|
||
59 0.01485774 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.09669059 0.15888148 -3.40557857 3.17201171
|
||
61 -0.04691135 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.52541313 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 2.15868235 0.34030071 -0.03039213 -0.03568689
|
||
64 -0.02097939 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.02118098 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -1.17485948 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 2.15868235 0.34030071 -0.03039213 -0.03568689
|
||
69 -0.53046162 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 4.82812729 0.72503494 -0.04001809 -0.04743557
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.00920635 -0.10480977 0.09620351 0.03127668 0.11949806
|
||
2 0.00507988 0.00616012 0.25564286 0.00912668 0.04225357
|
||
3 0.00690350 -0.08119271 -2.69594613 0.01022083 -0.14562173
|
||
4 0.00233812 -0.02976682 2.12252783 -0.29092871 -0.01959295
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00046331 0.00518463 -0.05563959 -0.05673953 -0.49149620
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00168049 -0.01317596 0.19973284 0.21569766 1.77496361
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00083967 0.01632569 -0.11488737 -0.12449788 -1.06794289
|
||
14 -0.00071746 0.00040831 0.02418838 -0.00189702 -0.00070012
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00071746 0.00040831 0.02418838 -0.00189702 -0.00070012
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00068623 0.00169227 0.02475539 0.00499792 0.00343012
|
||
20 -0.00075720 0.01090491 0.28600805 0.01829739 0.02962952
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00075720 0.01090491 0.28600805 0.01829739 0.02962952
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00090118 0.00641683 0.28253473 -0.01340021 0.00687773
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00029682 0.00327511 -0.03603278 -0.03567846 -0.31773139
|
||
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 -0.00029682 0.00327511 -0.03603278 -0.03567846 -0.31773139
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00068199 0.00681373 -0.08081637 -0.08348256 -0.71284832
|
||
36 -0.02038369 0.73227676 -0.05689498 -0.00514218 0.15668944
|
||
37 0.00207243 0.02081356 0.01099523 0.38197587 0.02872279
|
||
38 0.00752699 -0.77712995 0.00855493 -3.13690077 -0.10723037
|
||
39 0.00220135 0.88457099 -0.30296773 1.97306380 0.05285546
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00003977 0.00227740 0.03699875 0.07645290 0.40548239
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00094142 -0.00813832 -0.14274101 -0.27816495 -1.47987884
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00133774 0.00441787 0.08445380 0.14823855 0.82572545
|
||
49 -0.00015343 0.00876472 -0.00173094 0.02603780 -0.00168640
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00015343 0.00876472 -0.00173094 0.02603780 -0.00168640
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00004133 0.00878763 0.00401017 0.02685846 0.00431374
|
||
55 -0.00005049 0.07847591 0.01457161 0.34213487 0.02635662
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00005049 0.07847591 0.01457161 0.34213487 0.02635662
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00095062 0.07828166 -0.01088828 0.33767258 -0.00486724
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00017405 0.00146424 0.02319064 0.04968505 0.26263149
|
||
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 -0.00017405 0.00146424 0.02319064 0.04968505 0.26263149
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00020610 0.00328940 0.05474281 0.11144001 0.59035434
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.13717475
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.12502119
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.80080928
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.65259624
|
||
5 0.54934361 -0.41296484 0.23344965 -0.05968487 0.00000000
|
||
6 0.41296484 0.54934361 -0.05968487 -0.23344965 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.46436882
|
||
8 -1.98363370 1.49118139 -0.84016307 0.21480017 0.00000000
|
||
9 -1.49118139 -1.98363370 0.21480017 0.84016307 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.66838131
|
||
11 1.11349878 -0.83706416 0.52695565 -0.13472404 0.00000000
|
||
12 0.83706416 1.11349878 -0.13472404 -0.52695565 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.08669065
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00075690 0.00056899 0.00268942 -0.00068759 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
|
||
18 -0.00056899 -0.00075690 -0.00068759 -0.00268942 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01291467
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00349303 -0.00262586 -0.01259383 0.00321980 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
|
||
24 0.00262586 0.00349303 0.00321980 0.01259383 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03761637
|
||
26 0.79975156 -0.60120709 0.33832335 -0.08649739 0.00000000
|
||
27 0.26886798 0.35765977 -0.03868281 -0.15130280 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30142497
|
||
29 0.35765977 -0.26886798 0.15130280 -0.03868281 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.35800419 -0.26912690 0.15014464 -0.03838671 0.00000000
|
||
32 0.60120709 0.79975156 -0.08649739 -0.33832335 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30142497
|
||
34 0.26912690 0.35800419 -0.03838671 -0.15014464 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.66921529
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.08350401
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10603130
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.71460916
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.64381213
|
||
40 0.24149653 -0.18154316 -0.71038892 0.18162148 0.00000000
|
||
41 0.18154316 0.24149653 0.18162148 0.71038892 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.62226018
|
||
43 -0.88011832 0.66162219 2.58709647 -0.66142965 0.00000000
|
||
44 -0.66162219 -0.88011832 -0.66142965 -2.58709647 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.26381246
|
||
46 0.44028857 -0.33098355 -1.40219541 0.35849209 0.00000000
|
||
47 0.33098355 0.44028857 0.35849209 1.40219541 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.34682572
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00191024 -0.00143600 0.00097738 -0.00024988 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
|
||
53 0.00143600 0.00191024 -0.00024988 -0.00097738 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01037540
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00857456 0.00644586 -0.00445620 0.00113929 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
|
||
59 -0.00644586 -0.00857456 0.00113929 0.00445620 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03585434
|
||
61 0.35315381 -0.26548066 -1.03571031 0.26479473 0.00000000
|
||
62 0.11872656 0.15793518 0.11841980 0.46318373 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.40458521
|
||
64 0.15793518 -0.11872656 -0.46318373 0.11841980 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.15877306 -0.11935643 -0.46277744 0.11831593 0.00000000
|
||
67 0.26548066 0.35315381 0.26479473 1.03571031 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.40458521
|
||
69 0.11935643 0.15877306 0.11831593 0.46277744 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.90121598
|
||
11 12 13 14 15
|
||
1 -2.69477941 1.06505746 0.00000000 0.00000000 -0.09597707
|
||
2 -1.20961166 0.51869438 0.00000000 0.00000000 -0.14130704
|
||
3 6.29621023 -2.56686733 0.00000000 0.00000000 0.43287367
|
||
4 -0.65532222 0.42223534 0.00000000 0.00000000 -0.15765862
|
||
5 0.00000000 0.00000000 2.06976485 0.17853107 0.00000000
|
||
6 0.00000000 0.00000000 0.17853107 -2.06976485 0.00000000
|
||
7 0.00189019 -0.01989480 0.00000000 0.00000000 -1.94510148
|
||
8 0.00000000 0.00000000 -7.85661177 -0.67768535 0.00000000
|
||
9 0.00000000 0.00000000 -0.67768535 7.85661177 0.00000000
|
||
10 -0.01466979 0.05845782 0.00000000 0.00000000 7.40101860
|
||
11 0.00000000 0.00000000 1.48315407 0.12793197 0.00000000
|
||
12 0.00000000 0.00000000 0.12793197 -1.48315407 0.00000000
|
||
13 -0.04006003 -0.00406349 0.00000000 0.00000000 -1.42616406
|
||
14 -0.05399999 0.02779819 0.00000000 0.00000000 -0.00327410
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00719360 -0.00062050 0.00000000
|
||
17 -0.05399999 0.02779819 0.00000000 0.00000000 -0.00327410
|
||
18 0.00000000 0.00000000 -0.00062050 0.00719360 0.00000000
|
||
19 -0.06166246 0.00833105 0.00000000 0.00000000 0.00789395
|
||
20 -0.91612125 0.32400119 0.00000000 0.00000000 -0.01674977
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.04685918 0.00404192 0.00000000
|
||
23 -0.91612125 0.32400119 0.00000000 0.00000000 -0.01674977
|
||
24 0.00000000 0.00000000 0.00404192 -0.04685918 0.00000000
|
||
25 -0.87513783 0.43173700 0.00000000 0.00000000 -0.09087816
|
||
26 0.00000000 0.00000000 3.05956332 0.26390781 0.00000000
|
||
27 0.00000000 0.00000000 0.11802316 -1.36827831 0.00000000
|
||
28 0.00068997 -0.01678536 0.00000000 0.00000000 -1.28304018
|
||
29 0.00000000 0.00000000 1.36827831 0.11802316 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.36922688 0.11810498 0.00000000
|
||
32 0.00000000 0.00000000 0.26390781 -3.05956332 0.00000000
|
||
33 0.00068997 -0.01678536 0.00000000 0.00000000 -1.28304018
|
||
34 0.00000000 0.00000000 0.11810498 -1.36922688 0.00000000
|
||
35 0.00454670 -0.02892600 0.00000000 0.00000000 -2.87076850
|
||
36 -1.08746603 -2.78708282 0.00000000 0.00000000 -0.24860853
|
||
37 -0.43109811 -1.21497743 0.00000000 0.00000000 -0.04052429
|
||
38 2.34502676 6.28740050 0.00000000 0.00000000 0.44307896
|
||
39 -0.07253247 -0.65230246 0.00000000 0.00000000 0.11355224
|
||
40 0.00000000 0.00000000 0.78231084 0.06747955 0.00000000
|
||
41 0.00000000 0.00000000 0.06747955 -0.78231084 0.00000000
|
||
42 0.03166155 -0.02343055 0.00000000 0.00000000 0.49482883
|
||
43 0.00000000 0.00000000 -2.94869230 -0.25434445 0.00000000
|
||
44 0.00000000 0.00000000 -0.25434445 2.94869230 0.00000000
|
||
45 -0.10347189 0.08253912 0.00000000 0.00000000 -1.90105103
|
||
46 0.00000000 0.00000000 0.49840304 0.04299060 0.00000000
|
||
47 0.00000000 0.00000000 0.04299060 -0.49840304 0.00000000
|
||
48 0.06199960 0.02299696 0.00000000 0.00000000 0.20614080
|
||
49 -0.01750228 -0.06044478 0.00000000 0.00000000 -0.03518774
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01718002 0.00148189 0.00000000
|
||
52 -0.01750228 -0.06044478 0.00000000 0.00000000 -0.03518774
|
||
53 0.00000000 0.00000000 0.00148189 -0.01718002 0.00000000
|
||
54 -0.03531299 -0.05454955 0.00000000 0.00000000 0.04600102
|
||
55 -0.38807682 -0.92617624 0.00000000 0.00000000 0.09908084
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.10786894 -0.00930442 0.00000000
|
||
58 -0.38807682 -0.92617624 0.00000000 0.00000000 0.09908084
|
||
59 0.00000000 0.00000000 -0.00930442 0.10786894 0.00000000
|
||
60 -0.29497278 -0.95815035 0.00000000 0.00000000 -0.43444410
|
||
61 0.00000000 0.00000000 1.15708296 0.09980615 0.00000000
|
||
62 0.00000000 0.00000000 0.04463467 -0.51746323 0.00000000
|
||
63 0.02369121 -0.01744298 0.00000000 0.00000000 0.32276505
|
||
64 0.00000000 0.00000000 0.51746323 0.04463467 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.52007646 0.04486008 0.00000000
|
||
67 0.00000000 0.00000000 0.09980615 -1.15708296 0.00000000
|
||
68 0.02369121 -0.01744298 0.00000000 0.00000000 0.32276505
|
||
69 0.00000000 0.00000000 0.04486008 -0.52007646 0.00000000
|
||
70 0.04500755 -0.03579378 0.00000000 0.00000000 0.73352899
|
||
16 17 18 19 20
|
||
1 -0.20560158 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.05463399 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.20808262 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.20509475 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.78625453 0.26184873 0.00000000 0.00000000
|
||
6 0.00000000 0.26184873 0.78625453 0.00000000 0.00000000
|
||
7 0.75512326 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 2.99226887 -0.99652439 0.00000000 0.00000000
|
||
9 0.00000000 -0.99652439 -2.99226887 0.00000000 0.00000000
|
||
10 -2.83366387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.61065967 0.20336984 0.00000000 0.00000000
|
||
12 0.00000000 0.20336984 0.61065967 0.00000000 0.00000000
|
||
13 0.68100995 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.04908389 0.00000000 0.00000000 0.12722713 -0.00026555
|
||
15 0.00000000 0.00000000 0.00000000 -0.00030663 -0.14690923
|
||
16 0.00000000 -0.02748641 0.00915388 0.00000000 0.00000000
|
||
17 -0.04908389 0.00000000 0.00000000 -0.12722713 0.00026555
|
||
18 0.00000000 0.00915388 0.02748641 0.00000000 0.00000000
|
||
19 0.06985345 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.21586493 0.00000000 0.00000000 -0.93405428 0.00194959
|
||
21 0.00000000 0.00000000 0.00000000 0.00225120 1.07855298
|
||
22 0.00000000 0.18620584 -0.06201270 0.00000000 0.00000000
|
||
23 0.21586493 0.00000000 0.00000000 0.93405428 -0.00194959
|
||
24 0.00000000 -0.06201270 -0.18620584 0.00000000 0.00000000
|
||
25 -0.60901786 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -1.16016784 0.38637422 0.00000000 0.00000000
|
||
27 0.00000000 0.17279180 0.51884283 0.00000000 0.00000000
|
||
28 0.50226693 0.00000000 0.00000000 0.00002354 -0.00000005
|
||
29 0.00000000 -0.51884283 0.17279180 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000006 -0.00002718
|
||
31 0.00000000 -0.51621621 0.17191705 0.00000000 0.00000000
|
||
32 0.00000000 0.38637422 1.16016784 0.00000000 0.00000000
|
||
33 0.50226693 0.00000000 0.00000000 -0.00002354 0.00000005
|
||
34 0.00000000 0.17191705 0.51621621 0.00000000 0.00000000
|
||
35 1.11131598 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.04354350 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.18739999 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.26868842 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.24723984 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 1.99382677 -0.66401019 0.00000000 0.00000000
|
||
41 0.00000000 -0.66401019 -1.99382677 0.00000000 0.00000000
|
||
42 1.89141674 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -7.53335532 2.50885620 0.00000000 0.00000000
|
||
44 0.00000000 2.50885620 7.53335532 0.00000000 0.00000000
|
||
45 -7.13219733 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 1.40636266 -0.46836523 0.00000000 0.00000000
|
||
47 0.00000000 -0.46836523 -1.40636266 0.00000000 0.00000000
|
||
48 1.38985116 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.01991834 0.00000000 0.00000000 0.00269018 -0.00000562
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000648 -0.00310635
|
||
51 0.00000000 -0.00819204 0.00272822 0.00000000 0.00000000
|
||
52 0.01991834 0.00000000 0.00000000 -0.00269018 0.00000562
|
||
53 0.00000000 0.00272822 0.00819204 0.00000000 0.00000000
|
||
54 -0.01800549 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.08850895 0.00000000 0.00000000 -0.01879047 0.00003922
|
||
56 0.00000000 0.00000000 0.00000000 0.00004529 0.02169736
|
||
57 0.00000000 0.05352355 -0.01782511 0.00000000 0.00000000
|
||
58 -0.08850895 0.00000000 0.00000000 0.01879047 -0.00003922
|
||
59 0.00000000 -0.01782511 -0.05352355 0.00000000 0.00000000
|
||
60 0.17082505 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 2.94333755 -0.98022864 0.00000000 0.00000000
|
||
62 0.00000000 -0.43837158 -1.31630057 0.00000000 0.00000000
|
||
63 1.24961860 0.00000000 0.00000000 0.00003644 -0.00000008
|
||
64 0.00000000 1.31630057 -0.43837158 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000009 -0.00004208
|
||
66 0.00000000 1.31528269 -0.43803259 0.00000000 0.00000000
|
||
67 0.00000000 -0.98022864 -2.94333755 0.00000000 0.00000000
|
||
68 1.24961860 0.00000000 0.00000000 -0.00003644 0.00000008
|
||
69 0.00000000 -0.43803259 -1.31528269 0.00000000 0.00000000
|
||
70 2.78944387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 -0.17562180 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.15274877 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.12422159 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.10522726 0.00000000 0.00000000
|
||
5 0.01661175 0.00586895 0.00000000 0.00000000 0.00000000
|
||
6 0.00586895 -0.01661175 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.36354021 0.00000000 0.00000000
|
||
8 -0.06586521 -0.02327026 0.00000000 0.00000000 0.00000000
|
||
9 -0.02327026 0.06586521 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 1.41908137 0.00000000 0.00000000
|
||
11 0.01318418 0.00465799 0.00000000 0.00000000 0.00000000
|
||
12 0.00465799 -0.01318418 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.28750174 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.03427693 -0.00248557 -0.00000295
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000340 0.00287009
|
||
16 0.13001270 0.04593366 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.03427693 0.00248557 0.00000295
|
||
18 0.04593366 -0.13001270 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.10637240 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.40820607 0.01882414 0.00002232
|
||
21 0.00000000 0.00000000 0.00000000 0.00002577 -0.02173625
|
||
22 -0.95581150 -0.33768945 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.40820607 -0.01882414 -0.00002232
|
||
24 -0.33768945 0.95581150 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.61994619 0.00000000 0.00000000
|
||
26 0.02371773 0.00837950 0.00000000 0.00000000 0.00000000
|
||
27 0.00374743 -0.01060689 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.23634186 -0.00003876 -0.00000005
|
||
29 0.01060689 0.00374743 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000005 0.00004476
|
||
31 0.01108095 0.00391491 0.00000000 0.00000000 0.00000000
|
||
32 0.00837950 -0.02371773 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.23634186 0.00003876 0.00000005
|
||
34 0.00391491 -0.01108095 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.53199218 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.11118684 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.14420674 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.04742324 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.03734150 0.00000000 0.00000000
|
||
40 0.38041166 0.13439994 0.00000000 0.00000000 0.00000000
|
||
41 0.13439994 -0.38041166 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.78210499 0.00000000 0.00000000
|
||
43 -1.45333332 -0.51346456 0.00000000 0.00000000 0.00000000
|
||
44 -0.51346456 1.45333332 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -2.98882001 0.00000000 0.00000000
|
||
46 0.30276882 0.10696862 0.00000000 0.00000000 0.00000000
|
||
47 0.10696862 -0.30276882 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.62083559 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.04154698 0.13007990 0.00015422
|
||
50 0.00000000 0.00000000 0.00000000 0.00017807 -0.15020333
|
||
51 -0.04262062 -0.01505792 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.04154698 -0.13007990 -0.00015422
|
||
53 -0.01505792 0.04262062 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11209902 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.40100920 -0.93544503 -0.00110902
|
||
56 0.00000000 0.00000000 0.00000000 -0.00128059 1.08015888
|
||
57 0.29843037 0.10543584 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.40100920 0.93544503 0.00110902
|
||
59 0.10543584 -0.29843037 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.68100909 0.00000000 0.00000000
|
||
61 0.55684547 0.19673423 0.00000000 0.00000000 0.00000000
|
||
62 0.08798222 -0.24902886 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.51259458 -0.00002285 -0.00000003
|
||
64 0.24902886 0.08798222 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000003 0.00002638
|
||
66 0.24843080 0.08777093 0.00000000 0.00000000 0.00000000
|
||
67 0.19673423 -0.55684547 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.51259458 0.00002285 0.00000003
|
||
69 0.08777093 -0.24843080 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.14579253 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 -0.13159554 1.63948992 -0.57059184
|
||
2 0.00000000 0.00000000 0.10829335 -0.18624341 -0.02089499
|
||
3 0.00000000 0.00000000 0.38418791 -5.73470985 2.07555450
|
||
4 0.00000000 0.00000000 -0.28033870 0.47572214 -0.26195349
|
||
5 -0.25817575 -0.03817474 0.00000000 0.00000000 0.00000000
|
||
6 -0.03817474 0.25817575 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.95599578 0.01922714 0.14093013
|
||
8 1.00094600 0.14800328 0.00000000 0.00000000 0.00000000
|
||
9 0.14800328 -1.00094600 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 3.70624810 -0.04921519 -0.49844257
|
||
11 -0.23054218 -0.03408875 0.00000000 0.00000000 0.00000000
|
||
12 -0.03408875 0.23054218 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -1.01128807 -0.00451217 0.10233025
|
||
14 0.00000000 0.00000000 -0.04778610 0.11941172 -0.03583154
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.04008875 0.00592766 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.04778610 0.11941172 -0.03583154
|
||
18 0.00592766 -0.04008875 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.05983103 0.11769545 -0.04303386
|
||
20 0.00000000 0.00000000 0.20780564 1.78607324 -0.66611362
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.30513720 -0.04511862 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.20780564 1.78607324 -0.66611362
|
||
24 -0.04511862 0.30513720 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.71213711 1.80876768 -0.50508207
|
||
26 -0.37621087 -0.05562782 0.00000000 0.00000000 0.00000000
|
||
27 -0.02487752 0.16824662 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.62620613 0.01526057 0.10304691
|
||
29 -0.16824662 -0.02487752 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.16726257 -0.02473201 0.00000000 0.00000000 0.00000000
|
||
32 -0.05562782 0.37621087 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.62620613 0.01526057 0.10304691
|
||
34 -0.02473201 0.16726257 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.38148844 0.02994765 0.20138092
|
||
36 0.00000000 0.00000000 0.09807576 0.45311675 1.68347998
|
||
37 0.00000000 0.00000000 -0.09629928 -0.14748774 -0.21028141
|
||
38 0.00000000 0.00000000 -0.30884260 -1.49197848 -5.80833953
|
||
39 0.00000000 0.00000000 0.28068757 0.04438484 0.51456224
|
||
40 0.15343516 0.02268744 0.00000000 0.00000000 0.00000000
|
||
41 0.02268744 -0.15343516 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.06452759 -0.12739667 0.06135233
|
||
43 -0.58739135 -0.08685368 0.00000000 0.00000000 0.00000000
|
||
44 -0.08685368 0.58739135 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 4.09426599 0.44486265 -0.23033556
|
||
46 0.12759073 0.01886600 0.00000000 0.00000000 0.00000000
|
||
47 0.01886600 -0.12759073 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -1.05961627 -0.08772598 0.05745691
|
||
49 0.00000000 0.00000000 0.05188536 0.03826789 0.11542164
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.14030491 0.02074596 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.05188536 0.03826789 0.11542164
|
||
53 0.02074596 -0.14030491 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.07559976 0.02769446 0.11901870
|
||
55 0.00000000 0.00000000 -0.27287942 0.44740254 1.83281862
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -1.01459007 -0.15002074 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.27287942 0.44740254 1.83281862
|
||
59 -0.15002074 1.01459007 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.76254112 0.61432178 1.75753713
|
||
61 0.22438304 0.03317804 0.00000000 0.00000000 0.00000000
|
||
62 0.01483767 -0.10034715 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.69678359 -0.09336240 0.04397787
|
||
64 0.10034715 0.01483767 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.09963034 0.01473168 0.00000000 0.00000000 0.00000000
|
||
67 0.03317804 -0.22438304 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.69678359 -0.09336240 0.04397787
|
||
69 0.01473168 -0.09963034 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.54092576 -0.18357352 0.08588784
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02142194
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.03300110
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.17824106
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.15458163
|
||
5 -3.77142731 -0.43746578 -1.34168898 0.88185399 0.00000000
|
||
6 -0.43746578 3.77142731 0.88185399 1.34168898 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 4.31953858
|
||
8 11.73245137 1.36090279 4.19860837 -2.75962583 0.00000000
|
||
9 1.36090279 -11.73245137 -2.75962583 -4.19860837 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -13.53048176
|
||
11 -1.17653826 -0.13647226 -0.45729360 0.30056608 0.00000000
|
||
12 -0.13647226 1.17653826 0.30056608 0.45729360 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.50535824
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00230369
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00116122 0.00013470 -0.00318563 0.00209382 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00230369
|
||
18 0.00013470 -0.00116122 0.00209382 0.00318563 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00660514
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00339288
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00578547 0.00067108 -0.01455607 0.00956729 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00339288
|
||
24 0.00067108 -0.00578547 0.00956729 0.01455607 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04580236
|
||
26 -5.64192544 -0.65443374 -2.00557050 1.31820443 0.00000000
|
||
27 -0.29267167 2.52314576 0.58951894 0.89691839 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 2.88262728
|
||
29 -2.52314576 -0.29267167 -0.89691839 0.58951894 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -2.52671645 -0.29308585 -0.88749581 0.58332574 0.00000000
|
||
32 -0.65443374 5.64192544 1.31820443 2.00557050 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 2.88262728
|
||
34 -0.29308585 2.52671645 0.58332574 0.88749581 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 6.42705706
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.22358096
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.07872201
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.05514496
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.22299963
|
||
40 -1.45775203 -0.16909159 3.19754434 -2.10165492 0.00000000
|
||
41 -0.16909159 1.45775203 -2.10165492 -3.19754434 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.03384655
|
||
43 4.51374329 0.52357053 -9.96743710 6.55131282 0.00000000
|
||
44 0.52357053 -4.51374329 6.55131282 9.96743710 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.22740235
|
||
46 -0.41813554 -0.04850153 1.01923713 -0.66991557 0.00000000
|
||
47 -0.04850153 0.41813554 -0.66991557 -1.01923713 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.21811061
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.01376004
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00318669 -0.00036964 -0.00137804 0.00090575 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.01376004
|
||
53 -0.00036964 0.00318669 0.00090575 0.00137804 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00310951
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.04068253
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01731858 -0.00200886 -0.00685058 0.00450269 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.04068253
|
||
59 -0.00200886 0.01731858 0.00450269 0.00685058 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.08877017
|
||
61 -2.18836825 -0.25383923 4.79500207 -3.15161844 0.00000000
|
||
62 -0.11352036 0.97866803 -1.40944661 -2.14439012 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.04155669
|
||
64 -0.97866803 -0.11352036 2.14439012 -1.40944661 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.98862241 -0.11467501 2.14022770 -1.40671077 0.00000000
|
||
67 -0.25383923 2.18836825 -3.15161844 -4.79500207 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.04155669
|
||
69 -0.11467501 0.98862241 -1.40671077 -2.14022770 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.01355559
|
||
36 37 38 39 40
|
||
1 -0.22764285 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.08355247 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.05092616 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.23367437 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.37502707 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 -1.29432715 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.33371137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.01484648 0.00000000 0.00000000 0.00003555 0.00000005
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000006 0.00004105
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.01484648 0.00000000 0.00000000 -0.00003555 -0.00000005
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00503949 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.04122050 0.00000000 0.00000000 -0.00004179 -0.00000006
|
||
21 0.00000000 0.00000000 0.00000000 0.00000007 -0.00004826
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.04122050 0.00000000 0.00000000 0.00004179 0.00000006
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.08642789 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.77668825 0.14749698 0.00000000 0.00000000
|
||
27 0.00000000 0.19788796 1.04203664 -0.00000000 -0.00000000
|
||
28 0.27098780 -0.00000000 -0.00000000 -0.86602444 -0.00126365
|
||
29 0.00000000 1.04203664 -0.19788796 -0.00000001 -0.00000001
|
||
30 0.00000000 -0.00000001 -0.00000000 0.00145914 -0.99999889
|
||
31 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 -0.14749698 -0.77668825 0.00000000 0.00000000
|
||
33 0.27098780 0.00000000 0.00000000 0.86602444 0.00126365
|
||
34 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
35 0.52017316 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.00142144 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.04017154 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.17254366 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.17109548 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 4.31098357 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 -13.51621402 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 1.50990143 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00341171 0.00000000 0.00000000 0.00005908 0.00000009
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000010 0.00006822
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00341171 0.00000000 0.00000000 -0.00005908 -0.00000009
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00665981 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.00069342 0.00000000 0.00000000 0.00002573 0.00000004
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000004 0.00002972
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00069342 0.00000000 0.00000000 -0.00002573 -0.00000004
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.05272810 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.00001191 0.00000226 0.00000000 0.00000000
|
||
62 0.00000000 0.00000303 0.00001598 0.00000000 0.00000000
|
||
63 2.88593916 0.00000000 0.00000000 0.00025284 0.00000037
|
||
64 0.00000000 0.00001598 -0.00000303 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000043 0.00029196
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 -0.00000226 -0.00001191 0.00000000 0.00000000
|
||
68 2.88593916 0.00000000 0.00000000 -0.00025284 -0.00000037
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 6.42798811 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 -0.03896721 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.01974684 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00209793 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.03475992 0.00000000 0.00000000
|
||
5 0.00149291 -0.00398455 0.00000000 0.00000000 0.00000000
|
||
6 0.00398455 0.00149291 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.05375795 0.00000000 0.00000000
|
||
8 -0.00475122 0.01268088 0.00000000 0.00000000 0.00000000
|
||
9 -0.01268088 -0.00475122 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -0.18121835 0.00000000 0.00000000
|
||
11 0.00085877 -0.00229202 0.00000000 0.00000000 0.00000000
|
||
12 0.00229202 0.00085877 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.04272268 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.00504343 0.00006084 -0.00000023
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000026 -0.00007025
|
||
16 0.00010278 -0.00027433 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00504343 -0.00006084 0.00000023
|
||
18 0.00027433 0.00010278 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00536652 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.00291251 0.00002333 -0.00000009
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000010 -0.00002694
|
||
22 0.00009654 -0.00025766 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00291251 -0.00002333 0.00000009
|
||
24 0.00025766 0.00009654 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00551496 0.00000000 0.00000000
|
||
26 -0.21277436 0.56788911 0.00000000 0.00000000 0.00000000
|
||
27 -0.25396773 -0.09515558 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.63150823 0.00025305 -0.00000095
|
||
29 -0.09515558 0.25396773 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000109 -0.00029219
|
||
31 0.38525581 -1.02823753 0.00000000 0.00000000 0.00000000
|
||
32 -0.56788911 -0.21277436 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.63150823 -0.00025305 0.00000095
|
||
34 1.02823753 0.38525581 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.06941799 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.36014679 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.18998185 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.05925503 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.12390900 0.00000000 0.00000000
|
||
40 -0.02050475 0.05472663 0.00000000 0.00000000 0.00000000
|
||
41 -0.05472663 -0.02050475 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.23994508 0.00000000 0.00000000
|
||
43 0.06333732 -0.16904563 0.00000000 0.00000000 0.00000000
|
||
44 0.16904563 0.06333732 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -0.75251453 0.00000000 0.00000000
|
||
46 -0.00984141 0.02626646 0.00000000 0.00000000 0.00000000
|
||
47 -0.02626646 -0.00984141 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.12608881 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.00952650 0.00003823 -0.00000014
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000017 -0.00004414
|
||
51 0.00031694 -0.00084591 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00952650 -0.00003823 0.00000014
|
||
53 0.00084591 0.00031694 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.01924292 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.02674738 -0.00004083 0.00000015
|
||
56 0.00000000 0.00000000 0.00000000 0.00000018 0.00004715
|
||
57 0.00013930 -0.00037178 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.02674738 0.00004083 -0.00000015
|
||
59 0.00037178 0.00013930 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.02087106 0.00000000 0.00000000
|
||
61 -0.02890480 0.07714613 0.00000000 -0.00000000 0.00000000
|
||
62 -0.03450080 -0.01292662 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.22650314 0.86601931 -0.00323855
|
||
64 -0.01292662 0.03450080 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00373955 -0.99999296
|
||
66 -0.01099116 0.02933512 0.00000000 0.00000000 0.00000000
|
||
67 -0.07714613 -0.02890480 0.00000000 0.00000000 -0.00000000
|
||
68 0.00000000 0.00000000 0.22650314 -0.86601931 0.00323855
|
||
69 -0.02933512 -0.01099116 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.21452190 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.36873075
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.19269041
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.06865266
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.12090730
|
||
5 0.00000000 0.00000000 -0.05547109 -0.00867309 0.00000000
|
||
6 0.00000000 0.00000000 0.00867309 -0.05547109 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.24960128
|
||
8 0.00000000 0.00000000 0.17073634 0.02669518 0.00000000
|
||
9 0.00000000 0.00000000 -0.02669518 0.17073634 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.78360560
|
||
11 0.00000000 0.00000000 -0.02689954 -0.00420583 0.00000000
|
||
12 0.00000000 0.00000000 0.00420583 -0.02689954 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.13585588
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00837738
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00093245 -0.00014579 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00837738
|
||
18 0.00000000 0.00000000 0.00014579 -0.00093245 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.02132782
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.02626422
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00035399 -0.00005535 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.02626422
|
||
24 0.00000000 0.00000000 0.00005535 -0.00035399 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.01883048
|
||
26 -0.00001199 0.00000183 -0.07278739 -0.01138055 0.00000000
|
||
27 0.00000246 0.00001608 0.00508954 -0.03255151 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.07538833
|
||
29 0.00001608 -0.00000246 -0.03255151 -0.00508954 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.03799053 -0.00593994 0.00000000
|
||
32 -0.00000183 -0.00001199 0.01138055 -0.07278739 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.07538833
|
||
34 0.00000000 0.00000000 0.00593994 -0.03799053 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.45898682
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.04673955
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02509643
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.01324128
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00566043
|
||
40 0.00000000 0.00000000 0.00458219 0.00071644 0.00000000
|
||
41 0.00000000 0.00000000 -0.00071644 0.00458219 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.11035415
|
||
43 0.00000000 0.00000000 -0.01454433 -0.00227405 0.00000000
|
||
44 0.00000000 0.00000000 0.00227405 -0.01454433 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.35862372
|
||
46 0.00000000 0.00000000 0.00257135 0.00040204 0.00000000
|
||
47 0.00000000 0.00000000 -0.00040204 0.00257135 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.07245459
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00276377
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00027418 -0.00004287 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00276377
|
||
53 0.00000000 0.00000000 0.00004287 -0.00027418 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00983090
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.00899261
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00026389 -0.00004126 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.00899261
|
||
59 0.00000000 0.00000000 0.00004126 -0.00026389 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00088470
|
||
61 0.78150584 -0.11936758 -0.59863458 -0.09359847 0.00000000
|
||
62 -0.16014841 -1.04850011 0.04185851 -0.26771752 0.00000000
|
||
63 0.00000000 -0.00000000 0.00000000 0.00000000 0.59658131
|
||
64 -1.04850011 0.16014841 -0.26771752 -0.04185851 0.00000000
|
||
65 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00000000 1.08510194 0.16965923 0.00000000
|
||
67 0.11936758 0.78150584 0.09359847 -0.59863458 0.00000000
|
||
68 -0.00000000 0.00000000 0.00000000 0.00000000 0.59658131
|
||
69 0.00000000 0.00000000 -0.16965923 1.08510194 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -1.14749925
|
||
51 52 53 54 55
|
||
1 0.52508752 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.22202098 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.20790045 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.18384984 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.00508555 -0.00225320 0.00000000 0.00000000
|
||
6 0.00000000 0.00225320 -0.00508555 0.00000000 0.00000000
|
||
7 0.04574120 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.01150420 0.00509705 0.00000000 0.00000000
|
||
9 0.00000000 -0.00509705 0.01150420 0.00000000 0.00000000
|
||
10 -0.11008329 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.00276384 -0.00122455 0.00000000 0.00000000
|
||
12 0.00000000 0.00122455 -0.00276384 0.00000000 0.00000000
|
||
13 0.02245713 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.49740920 0.00000000 0.00000000 -0.00532493 -1.05975923
|
||
15 0.00000000 0.00000000 0.00000000 1.22370455 -0.00614870
|
||
16 0.00000000 -1.10071280 -0.48768200 0.00000000 0.00000000
|
||
17 -0.49740920 0.00000000 0.00000000 0.00532493 1.05975923
|
||
18 0.00000000 0.48768200 -1.10071280 0.00000000 0.00000000
|
||
19 1.01887783 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.25029432 0.00000000 0.00000000 0.00259445 0.51634364
|
||
21 0.00000000 0.00000000 0.00000000 -0.59622228 0.00299582
|
||
22 0.00000000 0.53624673 0.23758957 0.00000000 0.00000000
|
||
23 0.25029432 0.00000000 0.00000000 -0.00259445 -0.51634364
|
||
24 0.00000000 -0.23758957 0.53624673 0.00000000 0.00000000
|
||
25 -0.48937026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.00395020 -0.00175018 0.00000000 0.00000000
|
||
27 0.00000000 0.00078270 -0.00176658 0.00000000 0.00000000
|
||
28 0.01885238 0.00000000 0.00000000 -0.00000014 -0.00002687
|
||
29 0.00000000 -0.00176658 -0.00078270 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00003103 -0.00000016
|
||
31 0.00000000 -0.00168264 -0.00074551 0.00000000 0.00000000
|
||
32 0.00000000 0.00175018 -0.00395020 0.00000000 0.00000000
|
||
33 0.01885238 0.00000000 0.00000000 0.00000014 0.00002687
|
||
34 0.00000000 0.00074551 -0.00168264 0.00000000 0.00000000
|
||
35 0.03816343 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.79129291 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.33164826 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.33670817 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.23927841 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.04707433 -0.02085676 0.00000000 0.00000000
|
||
41 0.00000000 0.02085676 -0.04707433 0.00000000 0.00000000
|
||
42 -0.15232635 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.11363262 0.05034609 0.00000000 0.00000000
|
||
44 0.00000000 -0.05034609 0.11363262 0.00000000 0.00000000
|
||
45 0.40637849 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.02791841 -0.01236954 0.00000000 0.00000000
|
||
47 0.00000000 0.01236954 -0.02791841 0.00000000 0.00000000
|
||
48 -0.09877625 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.32917000 0.00000000 0.00000000 -0.00006354 -0.01264650
|
||
50 0.00000000 0.00000000 0.00000000 0.01460292 -0.00007337
|
||
51 0.00000000 0.19936431 0.08833039 0.00000000 0.00000000
|
||
52 -0.32917000 0.00000000 0.00000000 0.00006354 0.01264650
|
||
53 0.00000000 -0.08833039 0.19936431 0.00000000 0.00000000
|
||
54 0.69669155 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.16685933 0.00000000 0.00000000 0.00003011 0.00599175
|
||
56 0.00000000 0.00000000 0.00000000 -0.00691868 0.00003476
|
||
57 0.00000000 -0.09441993 -0.04183371 0.00000000 0.00000000
|
||
58 0.16685933 0.00000000 0.00000000 -0.00003011 -0.00599175
|
||
59 0.00000000 0.04183371 -0.09441993 0.00000000 0.00000000
|
||
60 -0.31817359 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.03957818 -0.01753552 0.00000000 0.00000000
|
||
62 0.00000000 0.00784212 -0.01769990 0.00000000 0.00000000
|
||
63 -0.06633821 0.00000000 0.00000000 0.00000033 0.00006504
|
||
64 0.00000000 -0.01769990 -0.00784212 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00007510 0.00000038
|
||
66 0.00000000 -0.01887921 -0.00836462 0.00000000 0.00000000
|
||
67 0.00000000 0.01753552 -0.03957818 0.00000000 0.00000000
|
||
68 -0.06633821 0.00000000 0.00000000 -0.00000033 -0.00006504
|
||
69 0.00000000 0.00836462 -0.01887921 0.00000000 0.00000000
|
||
70 -0.15463884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.91984287
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.36299433
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.46019203
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.21211378
|
||
5 0.00000000 0.00000000 0.05041064 -0.00011930 0.00000000
|
||
6 0.00000000 0.00000000 0.00011930 0.05041064 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.27338647
|
||
8 0.00000000 0.00000000 -0.11642045 0.00027551 0.00000000
|
||
9 0.00000000 0.00000000 -0.00027551 -0.11642045 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.71739142
|
||
11 0.00000000 0.00000000 0.03037007 -0.00007187 0.00000000
|
||
12 0.00000000 0.00000000 0.00007187 0.03037007 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.19798943
|
||
14 0.00013792 0.01273970 0.00000000 0.00000000 0.35702948
|
||
15 -0.01471054 0.00015926 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.21975880 0.00052005 0.00000000
|
||
17 -0.00013792 -0.01273970 0.00000000 0.00000000 0.35702948
|
||
18 0.00000000 0.00000000 -0.00052005 -0.21975880 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.67972772
|
||
20 -0.00006872 -0.00634759 0.00000000 0.00000000 -0.16596418
|
||
21 0.00732956 -0.00007935 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.10966896 -0.00025953 0.00000000
|
||
23 0.00006872 0.00634759 0.00000000 0.00000000 -0.16596418
|
||
24 0.00000000 0.00000000 0.00025953 0.10966896 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.37352023
|
||
26 0.00000000 0.00000000 0.03853226 -0.00009119 0.00000000
|
||
27 0.00000000 0.00000000 0.00004078 0.01723215 0.00000000
|
||
28 -0.00000068 -0.00006322 0.00000000 0.00000000 0.10882005
|
||
29 0.00000000 0.00000000 0.01723215 -0.00004078 0.00000000
|
||
30 0.00007300 -0.00000079 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.01860061 -0.00004402 0.00000000
|
||
32 0.00000000 0.00000000 0.00009119 0.03853226 0.00000000
|
||
33 0.00000068 0.00006322 0.00000000 0.00000000 0.10882005
|
||
34 0.00000000 0.00000000 0.00004402 0.01860061 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.26788900
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.63400718
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.24883717
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.33169578
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.12248587
|
||
40 0.00000000 0.00000000 -0.01288776 0.00003050 0.00000000
|
||
41 0.00000000 0.00000000 -0.00003050 -0.01288776 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.24224302
|
||
43 0.00000000 0.00000000 0.03098856 -0.00007333 0.00000000
|
||
44 0.00000000 0.00000000 0.00007333 0.03098856 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.65026391
|
||
46 0.00000000 0.00000000 -0.00797883 0.00001888 0.00000000
|
||
47 0.00000000 0.00000000 -0.00001888 -0.00797883 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.17745165
|
||
49 -0.01146906 -1.05936480 0.00000000 0.00000000 -0.51605009
|
||
50 1.22324910 -0.01324333 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -1.20379782 0.00284876 0.00000000
|
||
52 0.01146906 1.05936480 0.00000000 0.00000000 -0.51605009
|
||
53 0.00000000 0.00000000 -0.00284876 -1.20379782 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 1.00633559
|
||
55 0.00556263 0.51380421 0.00000000 0.00000000 0.24764624
|
||
56 -0.59328999 0.00642317 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.58470191 -0.00138369 0.00000000
|
||
58 -0.00556263 -0.51380421 0.00000000 0.00000000 0.24764624
|
||
59 0.00000000 0.00000000 0.00138369 0.58470191 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.52281377
|
||
61 0.00000000 0.00000000 -0.01051088 0.00002487 0.00000000
|
||
62 0.00000000 0.00000000 -0.00001112 -0.00470061 0.00000000
|
||
63 0.00000030 0.00002777 0.00000000 0.00000000 0.10009054
|
||
64 0.00000000 0.00000000 -0.00470061 0.00001112 0.00000000
|
||
65 -0.00003207 0.00000035 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00524850 0.00001242 0.00000000
|
||
67 0.00000000 0.00000000 -0.00002487 -0.01051088 0.00000000
|
||
68 -0.00000030 -0.00002777 0.00000000 0.00000000 0.10009054
|
||
69 0.00000000 0.00000000 -0.00001242 -0.00524850 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.24787103
|
||
61 62 63 64 65
|
||
1 -14.23420595 0.00000000 0.00000000 3.60137152 0.00000000
|
||
2 3.20439771 0.00000000 0.00000000 -0.75225149 0.00000000
|
||
3 9.42322126 0.00000000 0.00000000 -2.47635807 0.00000000
|
||
4 3.76915916 0.00000000 0.00000000 -0.92530121 0.00000000
|
||
5 0.00000000 -1.33183730 -0.13922997 0.00000000 0.31419065
|
||
6 0.00000000 -0.13922997 1.33183730 0.00000000 -0.13734524
|
||
7 -0.07230993 0.00000000 0.00000000 -0.62186173 0.00000000
|
||
8 0.00000000 8.80516298 0.92048973 0.00000000 -1.95556539
|
||
9 0.00000000 0.92048973 -8.80516298 0.00000000 0.85485550
|
||
10 0.50314396 0.00000000 0.00000000 3.86800319 0.00000000
|
||
11 0.00000000 -0.64978171 -0.06792803 0.00000000 0.16330732
|
||
12 0.00000000 -0.06792803 0.64978171 0.00000000 -0.07138813
|
||
13 -0.03266103 0.00000000 0.00000000 -0.33530635 0.00000000
|
||
14 0.56860403 0.00000000 0.00000000 -0.18690018 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00262873 -0.00027481 0.00000000 -0.01574913
|
||
17 0.56860403 0.00000000 0.00000000 -0.18690018 0.00000000
|
||
18 0.00000000 -0.00027481 0.00262873 0.00000000 0.00688457
|
||
19 0.57186365 0.00000000 0.00000000 -0.09212536 0.00000000
|
||
20 -0.93373732 0.00000000 0.00000000 0.28818878 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00228510 0.00023888 0.00000000 0.01362468
|
||
23 -0.93373732 0.00000000 0.00000000 0.28818878 0.00000000
|
||
24 0.00000000 0.00023888 -0.00228510 0.00000000 -0.00595589
|
||
25 -0.93633209 0.00000000 0.00000000 0.20610431 0.00000000
|
||
26 0.00000000 -4.93849127 -0.51626875 0.00000000 1.07735628
|
||
27 0.00000000 -0.23088240 2.20856044 0.00000000 -0.21061763
|
||
28 -0.12704912 0.00000000 0.00000000 -0.94189950 0.00000000
|
||
29 0.00000000 -2.20856044 -0.23088240 0.00000000 0.48180837
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -2.20770962 -0.23079346 0.00000000 0.48643788
|
||
32 0.00000000 -0.51626875 4.93849127 0.00000000 -0.47095533
|
||
33 -0.12704912 0.00000000 0.00000000 -0.94189950 0.00000000
|
||
34 0.00000000 -0.23079346 2.20770962 0.00000000 -0.21264137
|
||
35 -0.28601942 0.00000000 0.00000000 -2.14062352 0.00000000
|
||
36 -3.82311697 0.00000000 0.00000000 -13.11714016 0.00000000
|
||
37 0.91929994 0.00000000 0.00000000 2.93596677 0.00000000
|
||
38 2.41704103 0.00000000 0.00000000 8.70615882 0.00000000
|
||
39 1.06601372 0.00000000 0.00000000 3.47720618 0.00000000
|
||
40 0.00000000 -0.25564996 -0.02672559 0.00000000 -1.22758263
|
||
41 0.00000000 -0.02672559 0.25564996 0.00000000 0.53662525
|
||
42 0.17604856 0.00000000 0.00000000 -0.13453839 0.00000000
|
||
43 0.00000000 1.82548375 0.19083566 0.00000000 8.12251962
|
||
44 0.00000000 0.19083566 -1.82548375 0.00000000 -3.55067676
|
||
45 -1.11628748 0.00000000 0.00000000 0.73501787 0.00000000
|
||
46 0.00000000 -0.11569152 -0.01209436 0.00000000 -0.60670917
|
||
47 0.00000000 -0.01209436 0.11569152 0.00000000 0.26521674
|
||
48 0.09944092 0.00000000 0.00000000 -0.10203206 0.00000000
|
||
49 0.11700170 0.00000000 0.00000000 0.54770127 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.01744929 0.00182414 0.00000000 -0.00469182
|
||
52 0.11700170 0.00000000 0.00000000 0.54770127 0.00000000
|
||
53 0.00000000 0.00182414 -0.01744929 0.00000000 0.00205098
|
||
54 0.19411736 0.00000000 0.00000000 0.47518980 0.00000000
|
||
55 -0.20249224 0.00000000 0.00000000 -0.88687165 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.01481097 -0.00154834 0.00000000 0.00398988
|
||
58 -0.20249224 0.00000000 0.00000000 -0.88687165 0.00000000
|
||
59 0.00000000 -0.00154834 0.01481097 0.00000000 -0.00174414
|
||
60 -0.26711884 0.00000000 0.00000000 -0.82263989 0.00000000
|
||
61 0.00000000 -1.04384494 -0.10912331 0.00000000 -4.55008084
|
||
62 0.00000000 -0.04880143 0.46682165 0.00000000 0.88951746
|
||
63 0.26543101 0.00000000 0.00000000 -0.16353608 0.00000000
|
||
64 0.00000000 -0.46682165 -0.04880143 0.00000000 -2.03485801
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.46181776 -0.04827832 0.00000000 -2.03614016
|
||
67 0.00000000 -0.10912331 1.04384494 0.00000000 1.98902151
|
||
68 0.26543101 0.00000000 0.00000000 -0.16353608 0.00000000
|
||
69 0.00000000 -0.04827832 0.46181776 0.00000000 0.89007794
|
||
70 0.62299905 0.00000000 0.00000000 -0.39140326 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -1.00112480 1.47078213 -56.09201485 -52.45407440
|
||
2 0.00000000 0.18342823 -0.26461456 27.24323483 25.32726376
|
||
3 0.00000000 0.77842763 -1.00442166 32.93933847 31.14209508
|
||
4 0.00000000 0.16012723 -0.32417699 15.84225481 14.61722326
|
||
5 -0.13734524 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.31419065 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.39482952 -0.16637635 0.01854872 -0.02367675
|
||
8 0.85485550 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 1.95556539 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 8.72864113 1.24841781 -0.07793573 0.09864449
|
||
11 -0.07138813 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.16330732 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.72327340 -0.01011068 -0.01575278 0.00217833
|
||
14 0.00000000 0.03715730 -0.05782771 -3.65048303 -3.37466799
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00688457 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.03715730 -0.05782771 -3.65048303 -3.37466799
|
||
18 0.01574913 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.06127713 -0.15370461 -3.61431160 -3.41573287
|
||
20 0.00000000 -0.07413852 0.06760551 -3.34502331 -3.23895903
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00595589 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.07413852 0.06760551 -3.34502331 -3.23895903
|
||
24 -0.01362468 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.09669059 0.15888148 -3.40557857 -3.17201171
|
||
26 -0.47095533 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.48180837 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -2.15868235 -0.34030071 0.03039213 -0.03568689
|
||
29 -0.21061763 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.21264137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -1.07735628 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -2.15868235 -0.34030071 0.03039213 -0.03568689
|
||
34 -0.48643788 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -4.82812729 -0.72503494 0.04001809 -0.04743557
|
||
36 -0.00000000 5.61504384 0.44332927 -52.03582667 56.48363201
|
||
37 0.00000000 -1.18534168 -0.10029900 25.28370465 -27.28408197
|
||
38 0.00000000 -3.77915862 -0.22399838 30.53141787 -33.50672568
|
||
39 0.00000000 -1.39290224 -0.18292423 14.71149403 -15.75598586
|
||
40 0.53662525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 1.22758263 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.30074864 1.47161090 -0.02023271 -0.02227735
|
||
43 -3.55067676 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -8.12251962 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 1.71547402 -9.33293807 0.08501849 0.09279930
|
||
46 0.26521674 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.60670917 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.22423547 0.74613656 0.01589663 0.00098046
|
||
49 0.00000000 -0.22361051 -0.03137464 -3.38924161 3.63677789
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00205098 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.22361051 -0.03137464 -3.38924161 3.63677789
|
||
53 0.00469182 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.31936896 -0.01523554 -3.35006293 3.67508296
|
||
55 0.00000000 0.34298520 0.02603759 -3.09452474 3.47860351
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00174414 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.34298520 0.02603759 -3.09452474 3.47860351
|
||
59 -0.00398988 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.43252095 0.01283710 -3.15993097 3.41631825
|
||
61 1.98902151 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 2.03485801 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.39683770 2.31577431 -0.03296698 -0.03338345
|
||
64 0.88951746 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.89007794 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 4.55008084 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.39683770 2.31577431 -0.03296698 -0.03338345
|
||
69 2.03614016 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -0.91986156 5.17723648 -0.04342626 -0.04443921
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49985378
|
||
2 0.04957446
|
||
3 0.25378092
|
||
4 0.35830822
|
||
5 0.42764367
|
||
6 0.46736795
|
||
7 0.46736795
|
||
8 0.55637977
|
||
9 0.55637977
|
||
10 0.70895730
|
||
11 1.10755772
|
||
12 1.23445695
|
||
13 1.81298634
|
||
14 1.81298634
|
||
15 1.84449753
|
||
16 1.89726416
|
||
17 1.90215375
|
||
18 1.90215375
|
||
19 2.06799543
|
||
20 2.06799543
|
||
21 2.07163616
|
||
22 2.07163616
|
||
23 2.08915393
|
||
24 2.11267584
|
||
25 2.11267584
|
||
26 2.12211157
|
||
27 2.12211157
|
||
28 2.33446469
|
||
29 3.06372503
|
||
30 3.15330284
|
||
31 4.42479444
|
||
32 4.42479444
|
||
33 4.49133778
|
||
34 4.49133778
|
||
35 4.51813925
|
||
36 4.56415130
|
||
37 6.05473286
|
||
38 6.05473286
|
||
39 6.05473318
|
||
40 6.05473318
|
||
41 6.05511546
|
||
42 6.05511546
|
||
43 6.06273202
|
||
44 6.08633596
|
||
45 6.08633596
|
||
46 6.08634740
|
||
47 6.08634740
|
||
48 6.08668808
|
||
49 6.08668808
|
||
50 6.09493109
|
||
51 8.11736110
|
||
52 8.12007876
|
||
53 8.12007876
|
||
54 8.12044463
|
||
55 8.12044463
|
||
56 8.16447586
|
||
57 8.16447586
|
||
58 8.16704925
|
||
59 8.16704925
|
||
60 8.23418028
|
||
61 9.64182825
|
||
62 9.69942027
|
||
63 9.69942027
|
||
64 9.70692893
|
||
65 9.74683866
|
||
66 9.74683866
|
||
67 9.75149607
|
||
68 9.79053313
|
||
69 22.42978855
|
||
70 22.58969982
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49985378
|
||
2 0.04957446
|
||
3 0.25378092
|
||
4 0.35830822
|
||
5 0.42764367
|
||
6 0.46736795
|
||
7 0.46736795
|
||
8 0.55637977
|
||
9 0.55637977
|
||
10 0.70895730
|
||
11 1.10755772
|
||
12 1.23445695
|
||
13 1.81298634
|
||
14 1.81298634
|
||
15 1.84449753
|
||
16 1.89726416
|
||
17 1.90215375
|
||
18 1.90215375
|
||
19 2.06799543
|
||
20 2.06799543
|
||
21 2.07163616
|
||
22 2.07163616
|
||
23 2.08915393
|
||
24 2.11267584
|
||
25 2.11267584
|
||
26 2.12211157
|
||
27 2.12211157
|
||
28 2.33446469
|
||
29 3.06372503
|
||
30 3.15330284
|
||
31 4.42479444
|
||
32 4.42479444
|
||
33 4.49133778
|
||
34 4.49133778
|
||
35 4.51813925
|
||
36 4.56415130
|
||
37 6.05473286
|
||
38 6.05473286
|
||
39 6.05473318
|
||
40 6.05473318
|
||
41 6.05511546
|
||
42 6.05511546
|
||
43 6.06273202
|
||
44 6.08633596
|
||
45 6.08633596
|
||
46 6.08634740
|
||
47 6.08634740
|
||
48 6.08668808
|
||
49 6.08668808
|
||
50 6.09493109
|
||
51 8.11736110
|
||
52 8.12007876
|
||
53 8.12007876
|
||
54 8.12044463
|
||
55 8.12044463
|
||
56 8.16447586
|
||
57 8.16447586
|
||
58 8.16704925
|
||
59 8.16704925
|
||
60 8.23418028
|
||
61 9.64182825
|
||
62 9.69942027
|
||
63 9.69942027
|
||
64 9.70692893
|
||
65 9.74683866
|
||
66 9.74683866
|
||
67 9.75149607
|
||
68 9.79053313
|
||
69 22.42978855
|
||
70 22.58969982
|
||
|
||
Total CPU time for UHF = 1.682 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.825 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 | 0.553210 | 15.053600 |
|
||
| 2 | 0.555657 | 15.120195 |
|
||
| 3 | 0.796406 | 21.671320 |
|
||
| 4 | 0.798966 | 21.740983 |
|
||
| 5 | 0.858577 | 23.363066 |
|
||
| 6 | 0.859111 | 23.377588 |
|
||
| 7 | 0.956425 | 26.025656 |
|
||
| 8 | 0.976258 | 26.565321 |
|
||
| 9 | 1.006617 | 27.391441 |
|
||
| 10 | 1.006617 | 27.391441 |
|
||
| 11 | 1.020239 | 27.762130 |
|
||
| 12 | 1.020239 | 27.762130 |
|
||
| 13 | 1.073139 | 29.201610 |
|
||
| 14 | 1.073139 | 29.201610 |
|
||
| 15 | 1.074970 | 29.251421 |
|
||
| 16 | 1.074970 | 29.251421 |
|
||
| 17 | 1.236766 | 33.654114 |
|
||
| 18 | 1.238175 | 33.692465 |
|
||
| 19 | 1.663832 | 45.275166 |
|
||
| 20 | 1.668337 | 45.397767 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.601714 -13.601714| 0.050330 0.050330| 0.962028 0.962028| -13.553296 -13.553296|
|
||
| 2| 1.348990 1.348990| -0.800940 -0.800940| 0.980440 0.980440| 0.563717 0.563717|
|
||
| 3| 6.905730 6.905730| -0.165104 -0.165104| 0.993618 0.993618| 6.741680 6.741680|
|
||
| 4| 9.750063 9.750063| -0.982400 -0.982400| 0.967999 0.967999| 8.799101 8.799101|
|
||
| 5| 11.636777 11.636777| -0.476600 -0.476600| 0.980901 0.980901| 11.169279 11.169279|
|
||
| 6| 12.717730 12.717730| -0.337413 -0.337413| 0.988424 0.988424| 12.384223 12.384223|
|
||
| 7| 12.717730 12.717730| -0.337413 -0.337413| 0.988424 0.988424| 12.384223 12.384223|
|
||
| 8| 15.139865 15.139865| -0.585082 -0.585082| 0.977399 0.977399| 14.568006 14.568006|
|
||
| 9| 15.139865 15.139865| -0.585082 -0.585082| 0.977399 0.977399| 14.568006 14.568006|
|
||
| 10| 19.291711 19.291711| -0.656042 -0.656042| 0.963835 0.963835| 18.659394 18.659394|
|
||
| 11| 30.138181 30.138181| -0.731870 -0.731870| 0.571203 0.571203| 29.720134 29.720134|
|
||
| 12| 33.591285 33.591285| -0.199168 -0.199168| 0.379252 0.379252| 33.515750 33.515750|
|
||
| 13| 49.333871 49.333871| -0.813687 -0.813687| 0.885163 0.885163| 48.613625 48.613625|
|
||
| 14| 49.333871 49.333871| -0.813687 -0.813687| 0.885163 0.885163| 48.613625 48.613625|
|
||
| 15| 50.191334 50.191334| -0.740434 -0.740434| 0.881974 0.881974| 49.538290 49.538290|
|
||
| 16| 51.627187 51.627187| -0.909386 -0.909386| 0.765073 0.765073| 50.931441 50.931441|
|
||
| 17| 51.760240 51.760240| -1.057802 -1.057802| 0.926013 0.926013| 50.780701 50.780701|
|
||
| 18| 51.760240 51.760240| -1.057802 -1.057802| 0.926013 0.926013| 50.780701 50.780701|
|
||
| 19| 56.273022 56.273022| -0.590875 -0.590875| 0.952866 0.952866| 55.709998 55.709998|
|
||
| 20| 56.273022 56.273022| -0.590875 -0.590875| 0.952866 0.952866| 55.709998 55.709998|
|
||
| 21| 56.372091 56.372091| -0.569126 -0.569126| 0.929072 0.929072| 55.843332 55.843332|
|
||
| 22| 56.372091 56.372091| -0.569126 -0.569126| 0.929072 0.929072| 55.843332 55.843332|
|
||
| 23| 56.848774 56.848774| -0.695323 -0.695323| 0.302271 0.302271| 56.638598 56.638598|
|
||
| 24| 57.488838 57.488838| -0.691171 -0.691171| 0.948183 0.948183| 56.833481 56.833481|
|
||
| 25| 57.488838 57.488838| -0.691171 -0.691171| 0.948183 0.948183| 56.833481 56.833481|
|
||
| 26| 57.745597 57.745597| -0.732803 -0.732803| 0.678285 0.678285| 57.248548 57.248548|
|
||
| 27| 57.745597 57.745597| -0.732803 -0.732803| 0.678285 0.678285| 57.248548 57.248548|
|
||
| 28| 63.524020 63.524020| -1.539935 -1.539935| 0.561243 0.561243| 62.659742 62.659742|
|
||
| 29| 83.368205 83.368205| -1.282347 -1.282347| 0.207884 0.207884| 83.101625 83.101625|
|
||
| 30| 85.805741 85.805741| 0.750584 0.750584| 0.316141 0.316141| 86.043031 86.043031|
|
||
| 31| 120.404790 120.404790| -0.734040 -0.734040| 0.685810 0.685810| 119.901378 119.901378|
|
||
| 32| 120.404790 120.404790| -0.734040 -0.734040| 0.685810 0.685810| 119.901378 119.901378|
|
||
| 33| 122.215526 122.215526| -0.814903 -0.814903| 0.835542 0.835542| 121.534640 121.534640|
|
||
| 34| 122.215526 122.215526| -0.814903 -0.814903| 0.835542 0.835542| 121.534640 121.534640|
|
||
| 35| 122.944831 122.944831| -0.559724 -0.559724| 0.823883 0.823883| 122.483684 122.483684|
|
||
| 36| 124.196883 124.196883| -0.632112 -0.632112| 0.888475 0.888475| 123.635267 123.635267|
|
||
| 37| 164.757673 164.757673| -0.810523 -0.810523| 0.957311 0.957311| 163.981750 163.981750|
|
||
| 38| 164.757673 164.757673| -0.810523 -0.810523| 0.957311 0.957311| 163.981750 163.981750|
|
||
| 39| 164.757682 164.757682| -0.807898 -0.807898| 0.957139 0.957139| 163.984411 163.984411|
|
||
| 40| 164.757682 164.757682| -0.807898 -0.807898| 0.957139 0.957139| 163.984411 163.984411|
|
||
| 41| 164.768084 164.768084| -0.799062 -0.799062| 0.955373 0.955373| 164.004683 164.004683|
|
||
| 42| 164.768084 164.768084| -0.799062 -0.799062| 0.955373 0.955373| 164.004683 164.004683|
|
||
| 43| 164.975341 164.975341| -0.789539 -0.789539| 0.952103 0.952103| 164.223619 164.223619|
|
||
| 44| 165.617637 165.617637| -0.846149 -0.846149| 0.955040 0.955040| 164.809531 164.809531|
|
||
| 45| 165.617637 165.617637| -0.846149 -0.846149| 0.955040 0.955040| 164.809531 164.809531|
|
||
| 46| 165.617949 165.617949| -0.848740 -0.848740| 0.955216 0.955216| 164.807219 164.807219|
|
||
| 47| 165.617949 165.617949| -0.848740 -0.848740| 0.955216 0.955216| 164.807219 164.807219|
|
||
| 48| 165.627219 165.627219| -0.839494 -0.839494| 0.941400 0.941400| 164.836919 164.836919|
|
||
| 49| 165.627219 165.627219| -0.839494 -0.839494| 0.941400 0.941400| 164.836919 164.836919|
|
||
| 50| 165.851523 165.851523| -0.837020 -0.837020| 0.950179 0.950179| 165.056203 165.056203|
|
||
| 51| 220.884646 220.884646| -2.111232 -2.111232| 0.856614 0.856614| 219.076136 219.076136|
|
||
| 52| 220.958598 220.958598| -2.200851 -2.200851| 0.860456 0.860456| 219.064863 219.064863|
|
||
| 53| 220.958598 220.958598| -2.200851 -2.200851| 0.860456 0.860456| 219.064863 219.064863|
|
||
| 54| 220.968553 220.968553| -2.260214 -2.260214| 0.866665 0.866665| 219.009704 219.009704|
|
||
| 55| 220.968553 220.968553| -2.260214 -2.260214| 0.866665 0.866665| 219.009704 219.009704|
|
||
| 56| 222.166704 222.166704| -2.353886 -2.353886| 0.860178 0.860178| 220.141945 220.141945|
|
||
| 57| 222.166704 222.166704| -2.353886 -2.353886| 0.860178 0.860178| 220.141945 220.141945|
|
||
| 58| 222.236730 222.236730| -2.309080 -2.309080| 0.857697 0.857697| 220.256238 220.256238|
|
||
| 59| 222.236730 222.236730| -2.309080 -2.309080| 0.857697 0.857697| 220.256238 220.256238|
|
||
| 60| 224.063458 224.063458| -2.516821 -2.516821| 0.767004 0.767004| 222.133045 222.133045|
|
||
| 61| 262.367510 262.367510| -2.664508 -2.664508| 0.723697 0.723697| 260.439214 260.439214|
|
||
| 62| 263.934669 263.934669| -1.751537 -1.751537| 0.914868 0.914868| 262.332243 262.332243|
|
||
| 63| 263.934669 263.934669| -1.751537 -1.751537| 0.914868 0.914868| 262.332243 262.332243|
|
||
| 64| 264.138990 264.138990| -2.789686 -2.789686| 0.813048 0.813048| 261.870841 261.870841|
|
||
| 65| 265.224989 265.224989| -1.833923 -1.833923| 0.902702 0.902702| 263.569505 263.569505|
|
||
| 66| 265.224989 265.224989| -1.833923 -1.833923| 0.902702 0.902702| 263.569505 263.569505|
|
||
| 67| 265.351724 265.351724| -1.994336 -1.994336| 0.856684 0.856684| 263.643208 263.643208|
|
||
| 68| 266.413976 266.413976| -1.686329 -1.686329| 0.601604 0.601604| 265.399474 265.399474|
|
||
| 69| 610.345635 610.345635| -0.956450 -0.956450| 0.967114 0.967114| 609.420638 609.420638|
|
||
| 70| 614.697042 614.697042| -1.147659 -1.147659| 0.951508 0.951508| 613.605035 613.605035|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.553296 eV
|
||
UG0W0 LUMO energy: 0.563717 eV
|
||
UG0W0 HOMO-LUMO gap : 14.117012 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028828 au
|
||
RPA@UG0W0 correlation energy: -0.028593 au
|
||
GM@UG0W0 total energy : -1.054810 au
|
||
GM@UG0W0 correlation energy: -0.054575 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.327124 | 8.901488 |
|
||
| 2 | 0.329711 | 8.971896 |
|
||
| 3 | 0.481570 | 13.104189 |
|
||
| 4 | 0.487370 | 13.262016 |
|
||
| 5 | 0.590407 | 16.065785 |
|
||
| 6 | 0.597772 | 16.266196 |
|
||
| 7 | 0.597772 | 16.266196 |
|
||
| 8 | 0.610572 | 16.614516 |
|
||
| 9 | 0.611857 | 16.649488 |
|
||
| 10 | 0.611857 | 16.649488 |
|
||
| 11 | 0.650839 | 17.710231 |
|
||
| 12 | 0.651635 | 17.731895 |
|
||
| 13 | 0.840128 | 22.861034 |
|
||
| 14 | 0.840128 | 22.861034 |
|
||
| 15 | 0.841497 | 22.898293 |
|
||
| 16 | 0.841497 | 22.898293 |
|
||
| 17 | 0.931859 | 25.357186 |
|
||
| 18 | 0.936586 | 25.485796 |
|
||
| 19 | 1.236832 | 33.655900 |
|
||
| 20 | 1.238696 | 33.706645 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.688724 0.474341 0.104264
|
||
3 -0.000000 -0.000000 0.466625 0.217739 0.069905
|
||
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -1.060280 1.124193 0.442487
|
||
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 0.966966 0.924314 -0.000000 1.789380 0.729897
|
||
10 -0.924314 0.966966 -0.000000 1.789380 0.729897
|
||
11 0.000000 -0.000000 -0.098581 0.009718 0.004217
|
||
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 0.028618 -0.008546 0.000000 0.000892 0.000500
|
||
14 0.008546 0.028618 -0.000000 0.000892 0.000500
|
||
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 -0.269652 0.072712 0.045401
|
||
19 -0.000000 0.000000 -0.000610 0.000000 0.000000
|
||
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.901488 eV f = 0.0000 <S**2> = 0.2084
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.699085
|
||
1B -> 2B = -0.699085
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.971896 eV f = 0.1043 <S**2> = 0.2208
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698832
|
||
1B -> 2B = 0.698832
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.104189 eV f = 0.0699 <S**2> = 1.0012
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.696910
|
||
1A -> 5A = 0.107909
|
||
1B -> 3B = 0.696910
|
||
1B -> 5B = 0.107909
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.262016 eV f = 0.0000 <S**2> = 0.9990
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.700829
|
||
1B -> 3B = 0.700829
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.065785 eV f = 0.4425 <S**2> = 0.9910
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.102748
|
||
1A -> 4A = 0.155814
|
||
1A -> 5A = -0.656961
|
||
1A -> 10A = -0.157250
|
||
1B -> 3B = 0.102748
|
||
1B -> 4B = 0.155814
|
||
1B -> 5B = -0.656961
|
||
1B -> 10B = -0.157250
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.266196 eV f = 0.0000 <S**2> = 1.0257
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.638675
|
||
1A -> 7A = -0.249618
|
||
1A -> 8A = 0.167934
|
||
1B -> 6B = 0.295009
|
||
1B -> 7B = 0.619019
|
||
1B -> 9B = -0.153651
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.266196 eV f = 0.0000 <S**2> = 1.0257
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.249618
|
||
1A -> 7A = -0.638675
|
||
1A -> 9A = -0.167934
|
||
1B -> 6B = -0.619019
|
||
1B -> 7B = 0.295009
|
||
1B -> 8B = -0.153651
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.614516 eV f = 0.0000 <S**2> = 0.8488
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.222253
|
||
1A -> 5A = -0.646061
|
||
1A -> 10A = -0.158873
|
||
1B -> 4B = -0.222253
|
||
1B -> 5B = 0.646061
|
||
1B -> 10B = 0.158873
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.649488 eV f = 0.7299 <S**2> = 0.9799
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.547902
|
||
1A -> 7A = 0.403904
|
||
1A -> 8A = 0.128229
|
||
1A -> 9A = 0.139939
|
||
1B -> 6B = -0.675935
|
||
1B -> 8B = -0.100442
|
||
1B -> 9B = 0.161049
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.649488 eV f = 0.7299 <S**2> = 0.9799
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.403904
|
||
1A -> 7A = -0.547902
|
||
1A -> 8A = 0.139939
|
||
1A -> 9A = -0.128229
|
||
1B -> 7B = -0.675935
|
||
1B -> 8B = 0.161049
|
||
1B -> 9B = 0.100442
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.710231 eV f = 0.0042 <S**2> = 0.8858
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.687762
|
||
1A -> 5A = -0.148967
|
||
1B -> 4B = -0.687762
|
||
1B -> 5B = -0.148967
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.731895 eV f = 0.0000 <S**2> = 0.9009
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.668886
|
||
1A -> 5A = 0.218903
|
||
1B -> 4B = -0.668886
|
||
1B -> 5B = -0.218903
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.861034 eV f = 0.0005 <S**2> = 1.0198
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.188921
|
||
1A -> 8A = -0.208551
|
||
1A -> 9A = 0.648183
|
||
1B -> 6B = 0.112993
|
||
1B -> 7B = -0.153040
|
||
1B -> 8B = -0.680366
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.861034 eV f = 0.0005 <S**2> = 1.0198
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.188921
|
||
1A -> 8A = 0.648183
|
||
1A -> 9A = 0.208551
|
||
1B -> 6B = 0.153040
|
||
1B -> 7B = 0.112993
|
||
1B -> 9B = 0.680366
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.898293 eV f = 0.0000 <S**2> = 0.9745
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.160339
|
||
1A -> 8A = 0.357846
|
||
1A -> 9A = -0.585280
|
||
1B -> 7B = -0.157601
|
||
1B -> 8B = -0.659787
|
||
1B -> 9B = -0.187849
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.898293 eV f = 0.0000 <S**2> = 0.9745
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.160339
|
||
1A -> 8A = -0.585280
|
||
1A -> 9A = -0.357846
|
||
1B -> 6B = 0.157601
|
||
1B -> 8B = -0.187849
|
||
1B -> 9B = 0.659787
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.357186 eV f = 0.0000 <S**2> = 1.0749
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.155165
|
||
1A -> 10A = -0.686029
|
||
1B -> 5B = -0.155165
|
||
1B -> 10B = 0.686029
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.485796 eV f = 0.0454 <S**2> = 0.9160
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.155151
|
||
1A -> 10A = -0.686470
|
||
1B -> 5B = 0.155151
|
||
1B -> 10B = -0.686470
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.655900 eV f = 0.0000 <S**2> = 1.0313
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.688666
|
||
1A -> 12A = 0.149041
|
||
1B -> 11B = 0.688666
|
||
1B -> 12B = -0.149041
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.706645 eV f = 0.0000 <S**2> = 0.9710
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.686396
|
||
1A -> 12A = -0.159394
|
||
1B -> 11B = 0.686396
|
||
1B -> 12B = -0.159394
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.127066
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0002348697
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.521 seconds
|
||
|
||
Total CPU time for QuAcK = 19.142 seconds
|
||
|