2711 lines
197 KiB
Plaintext
2711 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000115 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 3.101754 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 6.1416099077
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 0.1628237571
|
||
------------------
|
||
|
||
Gaussian basis set
|
||
------------------
|
||
Atom n. 1
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
0.7977000000 0.2568750000
|
||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Atom n. 2
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
0.7977000000 0.2568750000
|
||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
||
------------------
|
||
Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.930 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.8029338034 | -0.3975021892 | 1.000000 |
|
||
| 2 | -0.8688315405 | -0.4095998520 | 0.082207 |
|
||
| 3 | -0.9559597526 | -0.5155731649 | 0.073352 |
|
||
| 4 | -0.9928367718 | -0.5838986469 | 0.029813 |
|
||
| 5 | -0.9989858463 | -0.6090089603 | 0.009963 |
|
||
| 6 | -0.9998213077 | -0.6184591811 | 0.003912 |
|
||
| 7 | -0.9999364774 | -0.6221957740 | 0.001608 |
|
||
| 8 | -0.9999530604 | -0.6236947963 | 0.000654 |
|
||
| 9 | -0.9999555336 | -0.6242969856 | 0.000264 |
|
||
| 10 | -0.9999559110 | -0.6245384495 | 0.000106 |
|
||
| 11 | -0.9999559694 | -0.6246350566 | 0.000043 |
|
||
| 12 | -0.9999559785 | -0.6246736347 | 0.000017 |
|
||
| 13 | -0.9999559799 | -0.6246890171 | 0.000007 |
|
||
| 14 | -0.9999559801 | -0.6246951437 | 0.000003 |
|
||
| 15 | -0.9999559802 | -0.6246975817 | 0.000001 |
|
||
| 16 | -0.9999559802 | -0.6246985512 | 0.000000 |
|
||
| 17 | -0.9999559802 | -0.6246989366 | 0.000000 |
|
||
| 18 | -0.9999559802 | -0.6246990897 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3257008491 au
|
||
One-electron a energy: -0.6628504246 au
|
||
One-electron b energy: -0.6628504246 au
|
||
Kinetic energy: 0.9992279401 au
|
||
Kinetic a energy: 0.4996139700 au
|
||
Kinetic b energy: 0.4996139700 au
|
||
Potential energy: -2.3249287892 au
|
||
Potential a energy: -1.1624643946 au
|
||
Potential b energy: -1.1624643946 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1629211118 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1629211118 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7876202015 au
|
||
Hartree aa energy: 0.3123495449 au
|
||
Hartree ab energy: 0.1629211118 au
|
||
Hartree bb energy: 0.3123495449 au
|
||
Exchange energy: -0.6246990897 au
|
||
Exchange a energy: -0.3123495449 au
|
||
Exchange b energy: -0.3123495449 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1627797373 au
|
||
Nuclear repulsion: 0.1628237571 au
|
||
UHF energy: -0.9999559802 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603769 eV
|
||
UHF LUMO a energy: 1.278443 eV
|
||
UHF HOMOa-LUMOa gap: 14.882213 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603769 eV
|
||
UHF LUMO b energy: 1.278443 eV
|
||
UHF HOMOb-LUMOb gap : 14.882213 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.233851
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.997523
|
||
-------------------------------------------------
|
||
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 0.00785326 -0.72443190 -0.09511785 0.06096898 -0.13343009
|
||
2 -0.00053892 -0.01951783 -0.00607202 -0.35354689 -0.10784603
|
||
3 -0.00404082 0.77012128 0.04331466 2.89854539 1.01059427
|
||
4 0.00017182 -0.86801710 -0.20435977 -1.80991475 -0.57935243
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00018554 0.00188155 0.01877368 -0.02119479 0.50688573
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00032258 -0.00685137 -0.06568354 0.07787268 -1.84788033
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00024929 0.00215568 0.05614769 -0.03084205 0.89933035
|
||
14 0.00005062 -0.00878976 0.00004655 -0.02453423 -0.00836102
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00005062 -0.00878976 0.00004655 -0.02453423 -0.00836102
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00005503 -0.00881101 0.00157406 -0.02367869 -0.01311651
|
||
20 0.00022497 -0.07790558 0.00235507 -0.31206225 -0.12410317
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00022497 -0.07790558 0.00235507 -0.31206225 -0.12410317
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00030443 -0.07783486 -0.00236494 -0.31536234 -0.10382785
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00007928 0.00126636 0.01200860 -0.01388764 0.33173094
|
||
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 0.00007928 0.00126636 0.01200860 -0.01388764 0.33173094
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00022126 0.00283772 0.02598834 -0.03143742 0.74344304
|
||
36 1.01058597 0.06252165 0.06582806 0.03938781 -0.10724778
|
||
37 -0.00495154 -0.00406815 0.23954077 0.04308065 -0.02269720
|
||
38 -0.00768011 0.09483612 -2.58486821 -0.31717928 0.31099211
|
||
39 -0.00258763 -0.03367536 2.02668967 0.33803459 -0.08509426
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00005574 0.01005594 0.02440459 0.11640486 -0.61935143
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00019947 -0.03379262 -0.08777734 -0.41566762 2.24032627
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00009592 0.02933124 0.04421053 0.26483529 -1.20625922
|
||
49 0.00072062 -0.00109537 0.02364149 0.00208834 -0.00326816
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00072062 -0.00109537 0.02364149 0.00208834 -0.00326816
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00071825 -0.00149858 0.02369921 0.00091352 -0.00684614
|
||
55 0.00094243 -0.01125637 0.27287938 0.02874803 -0.04852357
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00094243 -0.01125637 0.27287938 0.02874803 -0.04852357
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00095502 -0.01062455 0.27237248 0.03154901 -0.03361996
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00003618 0.00636485 0.01601965 0.07540737 -0.40368091
|
||
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 -0.00003618 0.00636485 0.01601965 0.07540737 -0.40368091
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00008266 0.01403863 0.03579485 0.16781434 -0.90409747
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01296439
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07208666
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.60420692
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.50998527
|
||
5 -0.01257371 0.14203019 0.22380302 0.75001281 0.00000000
|
||
6 0.14203019 0.01257371 0.75001281 -0.22380302 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.58431543
|
||
8 0.04580106 -0.51736000 -0.81514917 -2.73174292 0.00000000
|
||
9 -0.51736000 -0.04580106 -2.73174292 0.81514917 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.12707383
|
||
11 -0.02224353 0.25125867 0.43738918 1.46578670 0.00000000
|
||
12 0.25125867 0.02224353 1.46578670 -0.43738918 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.26413974
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00006082 -0.00068701 0.00003175 0.00010639 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
|
||
18 -0.00068701 -0.00006082 0.00010639 -0.00003175 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709847
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00025441 0.00287371 -0.00013528 -0.00045336 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
|
||
24 0.00287371 0.00025441 -0.00045336 0.00013528 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04551815
|
||
26 -0.01844240 0.20832177 0.32641389 1.09388424 0.00000000
|
||
27 0.09316433 0.00824769 0.48919990 -0.14597673 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.37921477
|
||
29 -0.00824769 0.09316433 0.14597673 0.48919990 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00826736 0.09338652 0.14596709 0.48916759 0.00000000
|
||
32 0.20832177 0.01844240 1.09388424 -0.32641389 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.37921477
|
||
34 0.09338652 0.00826736 0.48916759 -0.14596709 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.84672552
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03049860
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05266040
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.55525016
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.50701915
|
||
40 -0.06387116 0.72147644 -0.02800977 -0.09386687 0.00000000
|
||
41 0.72147644 0.06387116 -0.09386687 0.02800977 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.32775944
|
||
43 0.23057418 -2.60452184 0.10078151 0.33774087 0.00000000
|
||
44 -2.60452184 -0.23057418 0.33774087 -0.10078151 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.17527084
|
||
46 -0.13043511 1.47337004 -0.06636628 -0.22240790 0.00000000
|
||
47 1.47337004 0.13043511 -0.22240790 0.06636628 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.84806876
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00001040 0.00011753 0.00021895 0.00073375 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
|
||
53 0.00011753 0.00001040 0.00073375 -0.00021895 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00872356
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00004443 -0.00050189 -0.00095320 -0.00319437 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
|
||
59 -0.00050189 -0.00004443 -0.00319437 0.00095320 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03577420
|
||
61 -0.09296757 1.05014386 -0.04038004 -0.13532234 0.00000000
|
||
62 0.46963861 0.04157636 -0.06051799 0.01805850 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.21074288
|
||
64 -0.04157636 0.46963861 -0.01805850 -0.06051799 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.04157987 0.46967824 -0.01798815 -0.06028222 0.00000000
|
||
67 1.05014386 0.09296757 -0.13532234 0.04038004 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.21074288
|
||
69 0.46967824 0.04157987 -0.06028222 0.01798815 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.46934790
|
||
11 12 13 14 15
|
||
1 0.43127739 -2.98063882 -0.00951739 0.00000000 0.00000000
|
||
2 0.12009206 -1.29397921 0.04963165 0.00000000 0.00000000
|
||
3 -0.83900605 6.72249823 0.03852245 0.00000000 0.00000000
|
||
4 -0.07154593 -0.65600926 -0.07942698 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.05558916 0.48550804
|
||
6 0.00000000 0.00000000 0.00000000 0.48550804 -0.05558916
|
||
7 -0.10371019 0.01868634 1.27626300 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.20928965 -1.82790683
|
||
9 0.00000000 0.00000000 0.00000000 -1.82790683 0.20928965
|
||
10 0.38181450 -0.07042614 -4.80438325 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.03647561 0.31857296
|
||
12 0.00000000 0.00000000 0.00000000 0.31857296 -0.03647561
|
||
13 -0.13660143 -0.03760821 0.79160651 0.00000000 0.00000000
|
||
14 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00047441 -0.00414341
|
||
17 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00414341 0.00047441
|
||
19 0.01283514 -0.06410187 -0.02058688 0.00000000 0.00000000
|
||
20 0.13886959 -1.00576009 -0.06415545 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00292722 0.02556590
|
||
23 0.13886959 -1.00576009 -0.06415545 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.02556590 -0.00292722
|
||
25 0.13192450 -0.99471167 0.09801871 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.08231197 0.71890134
|
||
27 0.00000000 0.00000000 0.00000000 0.32150245 -0.03681103
|
||
28 -0.06811405 0.01323344 0.84495646 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.03681103 0.32150245
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.03686296 0.32195601
|
||
32 0.00000000 0.00000000 0.00000000 0.71890134 -0.08231197
|
||
33 -0.06811405 0.01323344 0.84495646 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.32195601 -0.03686296
|
||
35 -0.15407240 0.02981294 1.89269573 0.00000000 0.00000000
|
||
36 2.90644024 0.27131607 -0.00128653 0.00000000 0.00000000
|
||
37 1.31104524 0.19194048 0.06557388 0.00000000 0.00000000
|
||
38 -6.82499894 -0.76865729 -0.05740309 0.00000000 0.00000000
|
||
39 0.75836841 0.22661574 0.00247638 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.25020049 2.18521646
|
||
41 0.00000000 0.00000000 0.00000000 2.18521646 -0.25020049
|
||
42 0.04221835 -0.09804554 -1.76767432 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.94992983 -8.29655581
|
||
44 0.00000000 0.00000000 0.00000000 -8.29655581 0.94992983
|
||
45 -0.15882784 0.36153991 6.70378897 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.18092816 1.58020150
|
||
47 0.00000000 0.00000000 0.00000000 1.58020150 -0.18092816
|
||
48 -0.00686558 -0.13453713 -1.23477006 0.00000000 0.00000000
|
||
49 0.06044028 0.00377581 0.00297740 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00011247 0.00098228
|
||
52 0.06044028 0.00377581 0.00297740 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00098228 -0.00011247
|
||
54 0.06285448 0.00218763 -0.01397144 0.00000000 0.00000000
|
||
55 0.97991511 0.09654415 -0.03779363 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00072435 -0.00632641
|
||
58 0.97991511 0.09654415 -0.03779363 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00632641 0.00072435
|
||
60 0.96785307 0.09999149 0.06932471 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.36979183 3.22971071
|
||
62 0.00000000 0.00000000 0.00000000 1.44437054 -0.16537593
|
||
63 0.02872120 -0.06423373 -1.16916581 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.16537593 1.44437054
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.16538680 1.44446546
|
||
67 0.00000000 0.00000000 0.00000000 3.22971071 -0.36979183
|
||
68 0.02872120 -0.06423373 -1.16916581 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.44446546 -0.16538680
|
||
70 0.06486670 -0.14532482 -2.61640388 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.01157896 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.05316308 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.20696980 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.15946791 0.00000000 0.00000000
|
||
5 1.99686807 -0.99504540 0.00000000 0.00000000 0.00000000
|
||
6 0.99504540 1.99686807 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.64434080 0.00000000 0.00000000
|
||
8 -7.54506115 3.75972681 0.00000000 0.00000000 0.00000000
|
||
9 -3.75972681 -7.54506115 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.22867737 0.00000000 0.00000000
|
||
11 1.39925224 -0.69725163 0.00000000 0.00000000 0.00000000
|
||
12 0.69725163 1.39925224 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -1.24007460 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.01926569 0.00012030 0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00013892
|
||
16 0.00111923 -0.00055772 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.01926569 -0.00012030 -0.00000001
|
||
18 0.00055772 0.00111923 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.03716053 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.14801804 -0.00084015 -0.00000007
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000008 0.00097012
|
||
22 -0.00713836 0.00355706 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.14801804 0.00084015 0.00000007
|
||
24 -0.00355706 -0.00713836 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.23022965 0.00000000 0.00000000
|
||
26 2.94758936 -1.46879270 0.00000000 0.00000000 0.00000000
|
||
27 0.65686406 1.31820204 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.08363209 -0.00000079 0.00000000
|
||
29 1.31820204 -0.65686406 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000091
|
||
31 1.31810376 -0.65681509 0.00000000 0.00000000 0.00000000
|
||
32 1.46879270 2.94758936 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.08363209 0.00000079 0.00000000
|
||
34 0.65681509 1.31810376 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.41992137 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.04123486 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.03615760 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.25820887 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.17561708 0.00000000 0.00000000
|
||
40 -0.43481134 0.21666781 0.00000000 0.00000000 0.00000000
|
||
41 -0.21666781 -0.43481134 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.21462659 0.00000000 0.00000000
|
||
43 1.65750126 -0.82593789 0.00000000 0.00000000 0.00000000
|
||
44 0.82593789 1.65750126 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 4.63843157 0.00000000 0.00000000
|
||
46 -0.33291578 0.16589294 0.00000000 0.00000000 0.00000000
|
||
47 -0.16589294 -0.33291578 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.99399249 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.03166397 0.12725923 0.00001006
|
||
50 0.00000000 0.00000000 0.00000000 0.00001162 -0.14694630
|
||
51 0.00599231 -0.00298598 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.03166397 -0.12725923 -0.00001006
|
||
53 0.00298598 0.00599231 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.06804449 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.26531943 -0.93424931 -0.00007385
|
||
56 0.00000000 0.00000000 0.00000000 -0.00008527 1.07877818
|
||
57 -0.03995106 0.01990773 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.26531943 0.93424931 0.00007385
|
||
59 -0.01990773 -0.03995106 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.43086838 0.00000000 0.00000000
|
||
61 -0.64064365 0.31923467 0.00000000 0.00000000 0.00000000
|
||
62 -0.14276608 -0.28650455 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.79973855 -0.00000497 -0.00000000
|
||
64 -0.28650455 0.14276608 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000574
|
||
66 -0.28607356 0.14255132 0.00000000 0.00000000 0.00000000
|
||
67 -0.31923467 -0.64064365 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.79973855 0.00000497 0.00000000
|
||
69 -0.14255132 -0.28607356 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.78425489 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 0.11012853 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.01568282 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.28861232 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.10458298 0.00000000 0.00000000
|
||
5 0.09015506 0.02138596 0.00000000 0.00000000 0.00000000
|
||
6 -0.02138596 0.09015506 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.64127472 0.00000000 0.00000000
|
||
8 -0.34499080 -0.08183634 0.00000000 0.00000000 0.00000000
|
||
9 0.08183634 -0.34499080 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -2.45309123 0.00000000 0.00000000
|
||
11 0.07162978 0.01699152 0.00000000 0.00000000 0.00000000
|
||
12 -0.01699152 0.07162978 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.52069105 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.03301811 -0.13012067 -0.00015359
|
||
15 0.00000000 0.00000000 0.00000000 0.00017736 -0.15025040
|
||
16 0.00286394 0.00067936 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.03301811 0.13012067 0.00015359
|
||
18 -0.00067936 0.00286394 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.08024090 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.30791383 0.93563968 0.00110443
|
||
21 0.00000000 0.00000000 0.00000000 -0.00127528 1.08038365
|
||
22 -0.01999778 -0.00474374 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.30791383 -0.93563968 -0.00110443
|
||
24 0.00474374 -0.01999778 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.49521389 0.00000000 0.00000000
|
||
26 0.13166374 0.03123237 0.00000000 0.00000000 0.00000000
|
||
27 -0.01396754 0.05888182 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.41919618 -0.00000476 -0.00000001
|
||
29 0.05888182 0.01396754 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000550
|
||
31 0.05886314 0.01396311 0.00000000 0.00000000 0.00000000
|
||
32 -0.03123237 0.13166374 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.41919618 0.00000476 0.00000001
|
||
34 -0.01396311 0.05886314 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.93652351 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.02881530 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.03042401 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.03813599 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.07053043 0.00000000 0.00000000
|
||
40 -0.00570627 -0.00135360 0.00000000 0.00000000 0.00000000
|
||
41 0.00135360 -0.00570627 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.19326976 0.00000000 0.00000000
|
||
43 0.02198892 0.00521606 0.00000000 0.00000000 0.00000000
|
||
44 -0.00521606 0.02198892 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -0.73713987 0.00000000 0.00000000
|
||
46 -0.00494045 -0.00117194 0.00000000 0.00000000 0.00000000
|
||
47 0.00117194 -0.00494045 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.17487809 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.05755921 0.00011097 0.00000013
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000015 0.00012813
|
||
51 -0.14279841 -0.03387365 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.05755921 -0.00011097 -0.00000013
|
||
53 0.03387365 -0.14279841 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.12087446 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.44163589 -0.00083945 -0.00000099
|
||
56 0.00000000 0.00000000 0.00000000 0.00000114 -0.00096932
|
||
57 1.04853613 0.24872652 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.44163589 0.00083945 0.00000099
|
||
59 -0.24872652 1.04853613 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.88294472 0.00000000 0.00000000
|
||
61 -0.00834648 -0.00197989 0.00000000 0.00000000 0.00000000
|
||
62 0.00088544 -0.00373266 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.12756343 -0.00000083 -0.00000000
|
||
64 -0.00373266 -0.00088544 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000096
|
||
66 -0.00370083 -0.00087789 0.00000000 0.00000000 0.00000000
|
||
67 0.00197989 -0.00834648 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.12756343 0.00000083 0.00000000
|
||
69 0.00087789 -0.00370083 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.28347870 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 -0.08275841 -0.62520851 1.66701841
|
||
2 0.00000000 0.00000000 -0.05565256 0.15358279 -0.23918821
|
||
3 0.00000000 0.00000000 0.34217842 1.79530467 -5.72710333
|
||
4 0.00000000 0.00000000 -0.18300813 -0.04421309 0.51500841
|
||
5 -0.00329894 -0.00541243 0.00000000 0.00000000 0.00000000
|
||
6 -0.00541243 0.00329894 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.68792928 0.01378223 0.01543923
|
||
8 0.01264697 0.02074935 0.00000000 0.00000000 0.00000000
|
||
9 0.02074935 -0.01264697 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 2.63545575 -0.02702645 -0.06754770
|
||
11 -0.00272362 -0.00446853 0.00000000 0.00000000 0.00000000
|
||
12 -0.00446853 0.00272362 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.58971041 0.01877792 0.03957825
|
||
14 0.00000000 0.00000000 -0.06390831 -0.04153699 0.11682010
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.07814940 0.12821647 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.06390831 -0.04153699 0.11682010
|
||
18 0.12821647 -0.07814940 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.12005286 -0.04330866 0.11567708
|
||
20 0.00000000 0.00000000 0.40856137 -0.56474811 1.78516827
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.56201047 -0.92206721 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.40856137 -0.56474811 1.78516827
|
||
24 -0.92206721 0.56201047 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.93841936 -0.56558632 1.79530331
|
||
26 -0.00481457 -0.00789907 0.00000000 0.00000000 0.00000000
|
||
27 -0.00353257 0.00215314 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.44951740 0.00946907 0.00897251
|
||
29 -0.00215314 -0.00353257 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00214180 -0.00351397 0.00000000 0.00000000 0.00000000
|
||
32 -0.00789907 0.00481457 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.44951740 0.00946907 0.00897251
|
||
34 -0.00351397 0.00214180 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.00282224 0.02469103 0.02067046
|
||
36 0.00000000 0.00000000 0.13379315 -1.71655722 -0.46529867
|
||
37 0.00000000 0.00000000 0.04427229 0.21636429 -0.00482872
|
||
38 0.00000000 0.00000000 -0.43246564 5.79898422 1.92979625
|
||
39 0.00000000 0.00000000 0.19805107 -0.47012526 -0.27330903
|
||
40 0.02729888 0.04478815 0.00000000 0.00000000 0.00000000
|
||
41 0.04478815 -0.02729888 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.64890339 0.00183333 0.02830551
|
||
43 -0.10627314 -0.17435793 0.00000000 0.00000000 0.00000000
|
||
44 -0.17435793 0.10627314 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 2.51589389 -0.03013620 -0.08908387
|
||
46 0.02436176 0.03996933 0.00000000 0.00000000 0.00000000
|
||
47 0.03996933 -0.02436176 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.59805313 0.02029074 0.04161679
|
||
49 0.00000000 0.00000000 0.03167066 -0.12229409 -0.03588687
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00139889 0.00229511 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.03167066 -0.12229409 -0.03588687
|
||
53 0.00229511 -0.00139889 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.04749655 -0.12241492 -0.03368446
|
||
55 0.00000000 0.00000000 -0.14647596 -1.79748257 -0.59455281
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01059624 -0.01738481 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.14647596 -1.79748257 -0.59455281
|
||
59 -0.01738481 0.01059624 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.46187515 -1.80619176 -0.60038179
|
||
61 0.03958599 0.06494709 0.00000000 0.00000000 0.00000000
|
||
62 0.02904522 -0.01770339 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.42271037 0.00010989 0.01824154
|
||
64 0.01770339 0.02904522 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01769268 0.02902765 0.00000000 0.00000000 0.00000000
|
||
67 0.06494709 -0.03958599 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.42271037 0.00010989 0.01824154
|
||
69 0.02902765 -0.01769268 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.94276194 -0.00133922 0.04411586
|
||
31 32 33 34 35
|
||
1 0.05080545 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.03532767 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.03977471 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.01642860 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.13107367 1.11512965 1.37686387 3.68610558
|
||
6 0.00000000 1.11512965 -0.13107367 3.68610558 -1.37686387
|
||
7 -2.37572340 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -0.40697858 -3.46243358 -4.28845022 -11.48093185
|
||
9 0.00000000 -3.46243358 0.40697858 -11.48093185 4.28845022
|
||
10 7.34261117 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.03917733 0.33330722 0.43342690 1.16035967
|
||
12 0.00000000 0.33330722 -0.03917733 1.16035967 -0.43342690
|
||
13 -0.66432136 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00081976 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00010184 -0.00086640 0.00009898 0.00026499
|
||
17 -0.00081976 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 -0.00086640 0.00010184 0.00026499 -0.00009898
|
||
19 0.00498445 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.04000512 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00041495 -0.00353024 0.00038544 0.00103188
|
||
23 -0.04000512 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 -0.00353024 0.00041495 0.00103188 -0.00038544
|
||
25 -0.01280426 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.19707020 1.67660536 2.06484283 5.52794566
|
||
27 0.00000000 0.74980071 -0.08813247 2.47217245 -0.92342579
|
||
28 -1.59693703 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.08813247 0.74980071 0.92342579 2.47217245
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.08830672 0.75128313 0.92325280 2.47170934
|
||
32 0.00000000 1.67660536 -0.19707020 5.52794566 -2.06484283
|
||
33 -1.59693703 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.75128313 -0.08830672 2.47170934 -0.92325280
|
||
35 -3.58212752 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.04804377 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.04784605 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.08876884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.02560875 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.45997562 3.91331409 -0.41637213 -1.11470106
|
||
41 0.00000000 3.91331409 -0.45997562 -1.11470106 0.41637213
|
||
42 3.16507019 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -1.43159824 -12.17954464 1.29945222 3.47886104
|
||
44 0.00000000 -12.17954464 1.43159824 3.47886104 -1.29945222
|
||
45 -9.82235844 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.14445054 1.22893543 -0.13685725 -0.36639080
|
||
47 0.00000000 1.22893543 -0.14445054 -0.36639080 0.13685725
|
||
48 0.95481197 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.00021935 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00002980 0.00025356 0.00033766 0.00090398
|
||
52 -0.00021935 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00025356 -0.00002980 0.00090398 -0.00033766
|
||
54 0.00366342 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.04015103 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00010990 0.00093500 0.00119398 0.00319648
|
||
58 -0.04015103 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00093500 -0.00010990 0.00319648 -0.00119398
|
||
60 -0.02404835 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.68823340 5.85525270 -0.62151586 -1.66390673
|
||
62 0.00000000 2.61854861 -0.30778733 -0.74412171 0.27795034
|
||
63 2.11831086 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.30778733 2.61854861 -0.27795034 -0.74412171
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.30783606 2.61896317 -0.27738511 -0.74260850
|
||
67 0.00000000 5.85525270 -0.68823340 -1.66390673 0.62151586
|
||
68 2.11831086 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 2.61896317 -0.30783606 -0.74260850 0.27738511
|
||
70 4.74419659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 0.01323103 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.04922253 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.21054999 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.15976220 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 3.44376901 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 -10.80390237 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 1.21224599 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00299931 0.00000000 0.00000000 0.00000100 -0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000116
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00299931 0.00000000 0.00000000 -0.00000100 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00620947 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.01186139 0.00000000 0.00000000 0.00000050 -0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000058
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.01186139 0.00000000 0.00000000 -0.00000050 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.04772977 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.00000007 0.00000091 0.00000000 0.00000000
|
||
27 0.00000000 0.00000123 0.00000010 0.00000000 0.00000000
|
||
28 2.30162800 0.00000000 0.00000000 -0.00001170 0.00000002
|
||
29 0.00000000 0.00000010 -0.00000123 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00001351
|
||
31 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 -0.00000091 -0.00000007 0.00000000 0.00000000
|
||
33 2.30162800 0.00000000 0.00000000 0.00001170 -0.00000002
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 5.13011477 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.02773851 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.03849304 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.19919896 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.15829804 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 2.77233398 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -8.71835191 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 1.01971101 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00327214 0.00000000 0.00000000 0.00000671 -0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000001 0.00000775
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00327214 0.00000000 0.00000000 -0.00000671 0.00000001
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00786741 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.00366521 0.00000000 0.00000000 -0.00000828 0.00000001
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000956
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00366521 0.00000000 0.00000000 0.00000828 -0.00000001
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.04356460 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.06429120 0.78795084 0.00000000 -0.00000000
|
||
62 0.00000000 1.05714711 0.08625570 -0.00000000 0.00000000
|
||
63 1.84621235 0.00000000 -0.00000000 0.86602469 -0.00111534
|
||
64 0.00000000 0.08625570 -1.05714711 -0.00000000 0.00000000
|
||
65 0.00000000 -0.00000000 0.00000000 0.00128788 0.99999917
|
||
66 0.00000000 -0.00000001 0.00000012 -0.00000000 0.00000000
|
||
67 0.00000000 -0.78795084 -0.06429120 0.00000000 -0.00000000
|
||
68 1.84621235 -0.00000000 0.00000000 -0.86602469 0.00111534
|
||
69 0.00000000 -0.00000012 -0.00000001 -0.00000000 -0.00000000
|
||
70 4.10857321 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 -0.05115249 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.01943678 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.03834677 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00433935 0.00000000 0.00000000
|
||
5 0.00158848 -0.00755059 0.00000000 0.00000000 0.00000000
|
||
6 0.00755059 0.00158848 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.05267618 0.00000000 0.00000000
|
||
8 -0.00488434 0.02321693 0.00000000 0.00000000 0.00000000
|
||
9 -0.02321693 -0.00488434 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.16289030 0.00000000 0.00000000
|
||
11 0.00074995 -0.00356474 0.00000000 0.00000000 0.00000000
|
||
12 0.00356474 0.00074995 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.02582276 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.00210188 -0.00000732 0.00000003
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00000845
|
||
16 0.00000383 -0.00001822 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00210188 0.00000732 -0.00000003
|
||
18 0.00001822 0.00000383 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.00270059 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.00215465 0.00000834 -0.00000003
|
||
21 0.00000000 0.00000000 0.00000000 0.00000004 0.00000963
|
||
22 0.00000175 -0.00000833 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00215465 -0.00000834 0.00000003
|
||
24 0.00000833 0.00000175 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.00256596 0.00000000 0.00000000
|
||
26 0.00217285 -0.01032832 0.00000000 0.00000000 -0.00000000
|
||
27 0.00461896 0.00097173 0.00000000 -0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.03589628 0.86601913 -0.00329607
|
||
29 0.00097173 -0.00461896 0.00000000 -0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00380597 0.99999276
|
||
31 0.00095153 -0.00452296 0.00000000 -0.00000000 0.00000000
|
||
32 0.01032832 0.00217285 0.00000000 -0.00000000 -0.00000000
|
||
33 0.00000000 0.00000000 -0.03589628 -0.86601913 0.00329607
|
||
34 0.00452296 0.00095153 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.06650380 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.00469266 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00501539 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.00885046 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00901082 0.00000000 0.00000000
|
||
40 -0.00004905 0.00023313 0.00000000 0.00000000 0.00000000
|
||
41 -0.00023313 -0.00004905 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.01706646 0.00000000 0.00000000
|
||
43 0.00015275 -0.00072606 0.00000000 0.00000000 0.00000000
|
||
44 0.00072606 0.00015275 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.05412596 0.00000000 0.00000000
|
||
46 -0.00002495 0.00011857 0.00000000 0.00000000 0.00000000
|
||
47 -0.00011857 -0.00002495 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.00982836 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.00045665 -0.00000087 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000100
|
||
51 -0.00000023 0.00000111 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00045665 0.00000087 -0.00000000
|
||
53 -0.00000111 -0.00000023 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00047849 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00133214 -0.00000053 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000061
|
||
57 0.00000322 -0.00001531 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.00133214 0.00000053 -0.00000000
|
||
59 0.00001531 0.00000322 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00198381 0.00000000 0.00000000
|
||
61 0.12600299 -0.59893513 0.00000000 0.00000000 0.00000000
|
||
62 0.26785178 0.05635021 0.00000000 0.00000000 0.00000000
|
||
63 -0.00000000 0.00000000 0.66022403 0.00001170 -0.00000004
|
||
64 0.05635022 -0.26785178 0.00000000 0.00000000 0.00000000
|
||
65 -0.00000000 -0.00000000 0.00000000 0.00000005 0.00001351
|
||
66 -0.22555115 1.07212150 0.00000000 0.00000000 0.00000000
|
||
67 0.59893513 0.12600299 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.00000000 0.66022403 -0.00001170 0.00000004
|
||
69 -1.07212150 -0.22555115 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.02358532 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00413806
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.00477415
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00914709
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00884573
|
||
5 0.00000000 0.00000000 -0.00007121 0.00022109 0.00000000
|
||
6 0.00000000 0.00000000 -0.00022109 -0.00007121 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.01733734
|
||
8 0.00000000 -0.00000000 0.00022182 -0.00068870 0.00000000
|
||
9 0.00000000 0.00000000 0.00068870 0.00022182 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.05497710
|
||
11 0.00000000 0.00000000 -0.00003548 0.00011015 0.00000000
|
||
12 0.00000000 0.00000000 -0.00011015 -0.00003548 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00990365
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00042403
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000098 -0.00000306 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00042403
|
||
18 0.00000000 0.00000000 0.00000306 0.00000098 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00047624
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.00135283
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00000446 0.00001384 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.00135283
|
||
24 0.00000000 0.00000000 -0.00001384 -0.00000446 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200272
|
||
26 -0.60953816 0.50345089 0.18764289 -0.58257968 0.00000000
|
||
27 0.67545056 0.81778163 0.26053696 0.08391626 0.00000000
|
||
28 0.00000000 -0.00000000 0.00000000 0.00000000 0.66003808
|
||
29 0.81778163 -0.67545056 0.08391626 -0.26053696 0.00000000
|
||
30 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000037 0.00000031 -0.33588451 1.04282925 0.00000000
|
||
32 -0.50345089 -0.60953816 0.58257968 0.18764288 0.00000000
|
||
33 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.66003808
|
||
34 -0.00000031 -0.00000037 -1.04282925 -0.33588451 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -1.02401024
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.05142604
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01946771
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.03882838
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.00438626
|
||
40 0.00000000 -0.00000000 0.00225792 -0.00701022 0.00000000
|
||
41 0.00000000 0.00000000 0.00701022 0.00225792 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.05061873
|
||
43 -0.00000001 0.00000001 -0.00691580 0.02147165 0.00000000
|
||
44 -0.00000001 -0.00000001 -0.02147165 -0.00691580 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.15598754
|
||
46 0.00000000 -0.00000000 0.00107705 -0.00334394 0.00000000
|
||
47 0.00000000 0.00000000 0.00334394 0.00107705 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.02509135
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00207679
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00000551 0.00001711 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00207679
|
||
53 0.00000000 0.00000000 -0.00001711 -0.00000551 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00270796
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00229951
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00000248 0.00000770 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00229951
|
||
59 0.00000000 0.00000000 -0.00000770 -0.00000248 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00268620
|
||
61 0.00000071 -0.00000059 0.00303521 -0.00942349 0.00000000
|
||
62 -0.00000078 -0.00000095 0.00421431 0.00135739 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.02701443
|
||
64 -0.00000095 0.00000078 0.00135739 -0.00421431 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00000000 0.00138742 -0.00430757 0.00000000
|
||
67 0.00000059 0.00000071 0.00942349 0.00303521 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.02701443
|
||
69 0.00000000 0.00000000 0.00430757 0.00138742 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.07409689
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.08725098
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02022892
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.11598309
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01845854
|
||
5 0.00000000 0.00000000 0.00724447 0.00679267 0.00000000
|
||
6 0.00000000 0.00000000 0.00679267 -0.00724447 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.07739792
|
||
8 0.00000000 0.00000000 -0.01623765 -0.01522500 0.00000000
|
||
9 0.00000000 0.00000000 -0.01522500 0.01623765 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.18006643
|
||
11 0.00000000 0.00000000 0.00406927 0.00381549 0.00000000
|
||
12 0.00000000 0.00000000 0.00381549 -0.00406927 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.04554571
|
||
14 -0.00045564 -0.00004898 0.00000000 0.00000000 0.06285941
|
||
15 0.00005655 -0.00052613 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00868041 0.00813906 0.00000000
|
||
17 0.00045564 0.00004898 0.00000000 0.00000000 0.06285941
|
||
18 0.00000000 0.00000000 0.00813906 -0.00868041 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.13876543
|
||
20 0.00021592 0.00002321 0.00000000 0.00000000 -0.04503501
|
||
21 -0.00002680 0.00024932 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00411361 -0.00385707 0.00000000
|
||
23 -0.00021592 -0.00002321 0.00000000 0.00000000 -0.04503501
|
||
24 0.00000000 0.00000000 -0.00385707 0.00411361 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.05045984
|
||
26 0.00000000 0.00000000 0.00543472 0.00509578 0.00000000
|
||
27 0.00000000 0.00000000 0.00227890 -0.00243048 0.00000000
|
||
28 -0.00000090 -0.00000010 0.00000000 0.00000000 -0.02742596
|
||
29 0.00000000 0.00000000 0.00243048 0.00227890 0.00000000
|
||
30 0.00000011 -0.00000104 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00244899 0.00229626 0.00000000
|
||
32 0.00000000 0.00000000 0.00509578 -0.00543472 0.00000000
|
||
33 0.00000090 0.00000010 0.00000000 0.00000000 -0.02742596
|
||
34 0.00000000 0.00000000 0.00229626 -0.00244899 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.06213535
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.06490397
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03140646
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.01158651
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.03630694
|
||
40 0.00000000 0.00000000 -0.00007015 -0.00006578 0.00000000
|
||
41 0.00000000 0.00000000 -0.00006578 0.00007015 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01853945
|
||
43 0.00000000 0.00000000 0.00015612 0.00014638 0.00000000
|
||
44 0.00000000 0.00000000 0.00014638 -0.00015612 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.05066911
|
||
46 0.00000000 0.00000000 -0.00005188 -0.00004865 0.00000000
|
||
47 0.00000000 0.00000000 -0.00004865 0.00005188 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01452375
|
||
49 -1.05377779 -0.11327188 0.00000000 0.00000000 0.60711695
|
||
50 0.13079510 -1.21679778 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 0.00000000 -0.89270786 -0.83703451 0.00000000
|
||
52 1.05377779 0.11327188 -0.00000000 0.00000000 0.60711695
|
||
53 -0.00000000 -0.00000000 -0.83703451 0.89270786 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21762474
|
||
55 0.51342473 0.05518866 0.00000000 0.00000000 -0.29623234
|
||
56 -0.06372638 0.59285182 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.43495483 0.40782905 0.00000000
|
||
58 -0.51342473 -0.05518866 0.00000000 0.00000000 -0.29623234
|
||
59 0.00000000 0.00000000 0.40782905 -0.43495483 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59514001
|
||
61 0.00000000 0.00000000 -0.00004535 -0.00004252 0.00000000
|
||
62 0.00000000 0.00000000 -0.00001902 0.00002028 0.00000000
|
||
63 0.00000486 0.00000052 0.00000000 0.00000000 -0.00801567
|
||
64 0.00000000 0.00000000 -0.00002028 -0.00001902 0.00000000
|
||
65 -0.00000060 0.00000561 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00001878 -0.00001760 0.00000000
|
||
67 0.00000000 0.00000000 -0.00004252 0.00004535 0.00000000
|
||
68 -0.00000486 -0.00000052 0.00000000 0.00000000 -0.00801567
|
||
69 0.00000000 0.00000000 -0.00001760 0.00001878 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01920370
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.04648210
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02746043
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.01411885
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04089636
|
||
5 0.00000000 0.00000000 -0.00006070 0.00026658 0.00000000
|
||
6 0.00000000 0.00000000 -0.00026658 -0.00006070 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.03554156
|
||
8 0.00000000 0.00000000 0.00013169 -0.00057832 0.00000000
|
||
9 0.00000000 0.00000000 0.00057832 0.00013169 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.08944399
|
||
11 0.00000000 0.00000000 -0.00003753 0.00016482 0.00000000
|
||
12 0.00000000 0.00000000 -0.00016482 -0.00003753 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02456261
|
||
14 0.94180551 -0.48532878 0.00000000 -0.00000000 -0.60785295
|
||
15 0.56040940 1.08750333 0.00000000 0.00000000 0.00000000
|
||
16 -0.00000000 0.00000000 0.27161959 -1.19280976 0.00000000
|
||
17 -0.94180551 0.48532878 0.00000000 0.00000000 -0.60785295
|
||
18 0.00000000 0.00000000 1.19280976 0.27161959 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 1.21635780
|
||
20 -0.45677553 0.23538438 0.00000000 0.00000000 0.29196245
|
||
21 -0.27179847 -0.52743895 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.13173779 0.57852277 0.00000000
|
||
23 0.45677553 -0.23538438 0.00000000 0.00000000 0.29196245
|
||
24 0.00000000 0.00000000 -0.57852277 -0.13173779 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59560884
|
||
26 0.00000000 0.00000000 -0.00004100 0.00018007 0.00000000
|
||
27 0.00000000 0.00000000 -0.00008053 -0.00001834 0.00000000
|
||
28 0.00000480 -0.00000247 0.00000000 0.00000000 -0.01381363
|
||
29 0.00000000 0.00000000 -0.00001834 0.00008053 0.00000000
|
||
30 0.00000285 0.00000554 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00001742 0.00007652 0.00000000
|
||
32 0.00000000 0.00000000 -0.00018007 -0.00004100 0.00000000
|
||
33 -0.00000480 0.00000247 0.00000000 0.00000000 -0.01381363
|
||
34 0.00000000 0.00000000 -0.00007652 -0.00001742 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.03232611
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.07523392
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01396642
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.11591505
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.02651881
|
||
40 0.00000000 0.00000000 0.00209339 -0.00919305 0.00000000
|
||
41 0.00000000 0.00000000 0.00919305 0.00209339 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.07943335
|
||
43 0.00000000 0.00000000 -0.00442232 0.01942048 0.00000000
|
||
44 0.00000000 0.00000000 -0.01942048 -0.00442232 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.17734832
|
||
46 0.00000000 0.00000000 0.00119026 -0.00522701 0.00000000
|
||
47 0.00000000 0.00000000 0.00522701 0.00119026 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.04810508
|
||
49 -0.00041010 0.00021133 0.00000000 0.00000000 0.07175418
|
||
50 -0.00024402 -0.00047354 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00266009 -0.01168172 0.00000000
|
||
52 0.00041010 -0.00021133 0.00000000 0.00000000 0.07175418
|
||
53 0.00000000 0.00000000 0.01168172 0.00266009 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.13093767
|
||
55 0.00020440 -0.00010533 0.00000000 0.00000000 -0.02016322
|
||
56 0.00012163 0.00023602 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00132534 0.00582017 0.00000000
|
||
58 -0.00020440 0.00010533 0.00000000 0.00000000 -0.02016322
|
||
59 0.00000000 0.00000000 -0.00582017 -0.00132534 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.08141794
|
||
61 0.00000000 0.00000000 0.00138006 -0.00606051 0.00000000
|
||
62 0.00000000 0.00000000 0.00271034 0.00061718 0.00000000
|
||
63 -0.00000091 0.00000047 0.00000000 0.00000000 -0.02557420
|
||
64 0.00000000 0.00000000 0.00061718 -0.00271034 0.00000000
|
||
65 -0.00000054 -0.00000105 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00062300 -0.00273590 0.00000000
|
||
67 0.00000000 0.00000000 0.00606051 0.00138006 0.00000000
|
||
68 0.00000091 -0.00000047 0.00000000 0.00000000 -0.02557420
|
||
69 0.00000000 0.00000000 0.00273590 0.00062300 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.05826827
|
||
61 62 63 64 65
|
||
1 -4.15572918 -5.69559376 -0.00000000 0.00000000 13.09460746
|
||
2 1.00984889 1.28613709 0.00000000 0.00000000 -2.92375045
|
||
3 2.67716307 3.78206942 0.00000000 0.00000000 -8.67081076
|
||
4 1.13805932 1.46681235 0.00000000 0.00000000 -3.46042007
|
||
5 0.00000000 0.00000000 0.01479848 -0.20612022 0.00000000
|
||
6 0.00000000 0.00000000 0.20612022 0.01479848 0.00000000
|
||
7 0.13928287 0.53691054 0.00000000 0.00000000 0.25802975
|
||
8 0.00000000 0.00000000 -0.10351081 1.44174750 0.00000000
|
||
9 0.00000000 0.00000000 -1.44174750 -0.10351081 -0.00000000
|
||
10 -1.03964398 -3.87350596 0.00000000 0.00000000 -1.80300867
|
||
11 0.00000000 0.00000000 0.00708255 -0.09864909 0.00000000
|
||
12 0.00000000 0.00000000 0.09864909 0.00708255 0.00000000
|
||
13 0.08118329 0.23848984 0.00000000 0.00000000 0.12478935
|
||
14 0.13865186 0.21471816 0.00000000 0.00000000 -0.53468640
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00026917 -0.00374917 0.00000000
|
||
17 0.13865186 0.21471816 0.00000000 0.00000000 -0.53468640
|
||
18 0.00000000 0.00000000 0.00374917 0.00026917 0.00000000
|
||
19 0.14530274 0.24394203 0.00000000 0.00000000 -0.52443904
|
||
20 -0.25478990 -0.36094009 0.00000000 0.00000000 0.86001382
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00021675 0.00301897 0.00000000
|
||
23 -0.25478990 -0.36094009 0.00000000 0.00000000 0.86001382
|
||
24 0.00000000 0.00000000 -0.00301897 -0.00021675 0.00000000
|
||
25 -0.25690943 -0.38607276 0.00000000 0.00000000 0.85235471
|
||
26 0.00000000 0.00000000 0.05872481 -0.81794688 0.00000000
|
||
27 0.00000000 0.00000000 0.36579696 0.02626253 0.00000000
|
||
28 0.26650943 0.99187591 -0.00000000 0.00000000 0.45798989
|
||
29 0.00000000 0.00000000 0.02626253 -0.36579696 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.02621568 -0.36514443 0.00000000
|
||
32 0.00000000 0.00000000 0.81794688 0.05872481 0.00000000
|
||
33 0.26650943 0.99187591 -0.00000000 0.00000000 0.45798989
|
||
34 0.00000000 0.00000000 0.36514443 0.02621568 0.00000000
|
||
35 0.59308871 2.21307823 -0.00000000 0.00000000 1.02173660
|
||
36 -14.07562376 4.40002916 0.00000000 0.00000000 -2.07679235
|
||
37 3.20162458 -0.92932006 0.00000000 0.00000000 0.42283104
|
||
38 9.29989703 -2.98478090 0.00000000 0.00000000 1.41658631
|
||
39 3.72372482 -1.13231104 0.00000000 0.00000000 0.51156411
|
||
40 0.00000000 0.00000000 0.09689116 -1.34954583 0.00000000
|
||
41 0.00000000 0.00000000 1.34954583 0.09689116 0.00000000
|
||
42 -0.20232559 -0.99267794 0.00000000 0.00000000 -0.52807085
|
||
43 0.00000000 0.00000000 -0.64055600 8.92196674 0.00000000
|
||
44 0.00000000 -0.00000000 -8.92196674 -0.64055600 -0.00000000
|
||
45 1.44850616 6.62188251 -0.00000000 0.00000000 3.49755960
|
||
46 0.00000000 0.00000000 0.04734851 -0.65949247 0.00000000
|
||
47 0.00000000 0.00000000 0.65949247 0.04734851 0.00000000
|
||
48 -0.09685909 -0.48854450 0.00000000 0.00000000 -0.23870570
|
||
49 0.54839458 -0.19741170 0.00000000 0.00000000 0.09682915
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00003883 0.00054087 0.00000000
|
||
52 0.54839458 -0.19741170 0.00000000 0.00000000 0.09682915
|
||
53 0.00000000 0.00000000 -0.00054087 -0.00003883 0.00000000
|
||
54 0.55615136 -0.18812068 0.00000000 0.00000000 0.10272548
|
||
55 -0.91705602 0.30611501 0.00000000 0.00000000 -0.14141983
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00003163 -0.00044055 0.00000000
|
||
58 -0.91705602 0.30611501 0.00000000 0.00000000 -0.14141983
|
||
59 0.00000000 0.00000000 0.00044055 0.00003163 0.00000000
|
||
60 -0.92270965 0.30002454 0.00000000 0.00000000 -0.14934592
|
||
61 0.00000000 0.00000000 0.35920938 -5.00323803 0.00000000
|
||
62 0.00000000 0.00000000 2.23751607 0.16064332 0.00000000
|
||
63 -0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
|
||
64 0.00000000 0.00000000 0.16064332 -2.23751607 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.16063635 -2.23741901 0.00000000
|
||
67 0.00000000 0.00000000 5.00323803 0.35920938 0.00000000
|
||
68 -0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
|
||
69 0.00000000 0.00000000 2.23741901 0.16063635 0.00000000
|
||
70 -0.82544161 -3.71930460 0.00000000 0.00000000 -1.96651485
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.43266862 53.07158157 55.30251221
|
||
2 0.00000000 0.00000000 0.06741726 -25.76146484 -26.75297444
|
||
3 0.00000000 0.00000000 0.37845104 -31.21383169 -32.71746656
|
||
4 0.00000000 0.00000000 0.04143984 -14.97424803 -15.45642677
|
||
5 0.54312914 1.22799802 0.00000000 0.00000000 0.00000000
|
||
6 1.22799802 -0.54312914 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.29455020 0.04964842 0.01603483
|
||
8 -3.60722428 -8.15582150 0.00000000 0.00000000 0.00000000
|
||
9 -8.15582150 3.60722428 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.16403691 -0.18468534 -0.06124521
|
||
11 0.26738415 0.60454721 0.00000000 0.00000000 0.00000000
|
||
12 0.60454721 -0.26738415 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.66366498 0.00647437 0.04347991
|
||
14 0.00000000 0.00000000 0.00881744 3.44879218 3.57394833
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00028863 -0.00065259 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00881744 3.44879218 3.57394833
|
||
18 -0.00065259 0.00028863 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.04142039 3.44598506 3.57261726
|
||
20 0.00000000 0.00000000 -0.02970419 3.19041704 3.36433870
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00023419 0.00052949 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.02970419 3.19041704 3.36433870
|
||
24 0.00052949 -0.00023419 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.05737100 3.19036445 3.37138016
|
||
26 2.02281917 4.57353099 0.00000000 0.00000000 0.00000000
|
||
27 2.04534524 -0.90463223 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.02003593 0.03879796 0.01041125
|
||
29 0.90463223 2.04534524 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.90468276 2.04545947 0.00000000 0.00000000 0.00000000
|
||
32 4.57353099 -2.02281917 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.02003593 0.03879796 0.01041125
|
||
34 2.04545947 -0.90468276 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.52276492 0.08929282 0.02179962
|
||
36 0.00000000 0.00000000 -0.13329572 54.47952977 -53.91251598
|
||
37 0.00000000 0.00000000 0.04624611 -26.44315013 26.07897903
|
||
38 0.00000000 0.00000000 0.00587585 -32.04763079 31.90055283
|
||
39 0.00000000 0.00000000 0.11296878 -15.36754965 15.06416556
|
||
40 -0.10274630 -0.23230618 0.00000000 0.00000000 0.00000000
|
||
41 -0.23230618 0.10274630 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.89321132 -0.05001801 0.01475744
|
||
43 0.65042804 1.47059750 0.00000000 0.00000000 0.00000000
|
||
44 1.47059750 -0.65042804 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 5.37002180 0.18607596 -0.05649852
|
||
46 -0.05138831 -0.11618738 0.00000000 0.00000000 0.00000000
|
||
47 -0.11618738 0.05138831 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.47098609 -0.00758085 0.04330238
|
||
49 0.00000000 0.00000000 0.02120448 3.53996624 -3.48385237
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00145509 -0.00328992 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02120448 3.53996624 -3.48385237
|
||
53 -0.00328992 0.00145509 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.02011281 3.53712829 -3.48259418
|
||
55 0.00000000 0.00000000 -0.01330901 3.27644900 -3.28109939
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00119412 0.00269987 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.01330901 3.27644900 -3.28109939
|
||
59 0.00269987 -0.00119412 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.02205735 3.27658099 -3.28813730
|
||
61 -0.36095111 -0.81609920 0.00000000 0.00000000 0.00000000
|
||
62 -0.36497066 0.16142224 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.31227067 -0.03902379 0.00941669
|
||
64 -0.16142224 -0.36497066 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.16168436 -0.36556328 0.00000000 0.00000000 0.00000000
|
||
67 -0.81609920 0.36095111 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.31227067 -0.03902379 0.00941669
|
||
69 -0.36556328 0.16168436 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -2.94195417 -0.08976276 0.01950697
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.01058597 -0.06252165 0.06582806 0.03938781 -0.10724778
|
||
2 -0.00495154 0.00406815 0.23954077 0.04308065 -0.02269720
|
||
3 -0.00768011 -0.09483612 -2.58486821 -0.31717928 0.31099211
|
||
4 -0.00258763 0.03367536 2.02668967 0.33803459 -0.08509426
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00005574 0.01005594 -0.02440459 -0.11640486 0.61935143
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00019947 -0.03379262 0.08777734 0.41566762 -2.24032627
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00009592 0.02933124 -0.04421053 -0.26483529 1.20625922
|
||
14 0.00072062 0.00109537 0.02364149 0.00208834 -0.00326816
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00072062 0.00109537 0.02364149 0.00208834 -0.00326816
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00071825 0.00149858 0.02369921 0.00091352 -0.00684614
|
||
20 0.00094243 0.01125637 0.27287938 0.02874803 -0.04852357
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00094243 0.01125637 0.27287938 0.02874803 -0.04852357
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00095502 0.01062455 0.27237248 0.03154901 -0.03361996
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00003618 0.00636485 -0.01601965 -0.07540737 0.40368091
|
||
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 0.00003618 0.00636485 -0.01601965 -0.07540737 0.40368091
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00008266 0.01403863 -0.03579485 -0.16781434 0.90409747
|
||
36 0.00785326 0.72443190 -0.09511785 0.06096898 -0.13343009
|
||
37 -0.00053892 0.01951783 -0.00607202 -0.35354689 -0.10784603
|
||
38 -0.00404082 -0.77012128 0.04331466 2.89854539 1.01059427
|
||
39 0.00017182 0.86801710 -0.20435977 -1.80991475 -0.57935243
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00018554 0.00188155 -0.01877368 0.02119479 -0.50688573
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00032258 -0.00685137 0.06568354 -0.07787268 1.84788033
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00024929 0.00215568 -0.05614769 0.03084205 -0.89933035
|
||
49 0.00005062 0.00878976 0.00004655 -0.02453423 -0.00836102
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00005062 0.00878976 0.00004655 -0.02453423 -0.00836102
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00005503 0.00881101 0.00157406 -0.02367869 -0.01311651
|
||
55 0.00022497 0.07790558 0.00235507 -0.31206225 -0.12410317
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00022497 0.07790558 0.00235507 -0.31206225 -0.12410317
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00030443 0.07783486 -0.00236494 -0.31536234 -0.10382785
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00007928 0.00126636 -0.01200860 0.01388764 -0.33173094
|
||
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 -0.00007928 0.00126636 -0.01200860 0.01388764 -0.33173094
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00022126 0.00283772 -0.02598834 0.03143742 -0.74344304
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.03049860
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.05266040
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.55525016
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.50701915
|
||
5 0.69849566 0.19160266 0.00422955 0.09786545 0.00000000
|
||
6 0.19160266 -0.69849566 0.09786545 -0.00422955 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.32775944
|
||
8 -2.52156151 -0.69168347 -0.01521826 -0.35212812 0.00000000
|
||
9 -0.69168347 2.52156151 -0.35212812 0.01521826 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.17527084
|
||
11 1.42643963 0.39128322 0.01002148 0.23188214 0.00000000
|
||
12 0.39128322 -1.42643963 0.23188214 -0.01002148 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.84806876
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00011379 -0.00003121 0.00003306 0.00076500 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
|
||
18 -0.00003121 0.00011379 0.00076500 -0.00003306 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00872356
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00048590 0.00013329 -0.00014394 -0.00333045 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
|
||
24 0.00013329 -0.00048590 -0.00333045 0.00014394 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03577420
|
||
26 1.01669423 0.27888695 0.00609749 0.14108687 0.00000000
|
||
27 0.12472203 -0.45467948 0.06309597 -0.00272688 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.21074288
|
||
29 0.45467948 0.12472203 0.00272688 0.06309597 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.45471785 0.12473256 0.00271626 0.06285015 0.00000000
|
||
32 0.27888695 -1.01669423 0.14108687 -0.00609749 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.21074288
|
||
34 0.12473256 -0.45471785 0.06285015 -0.00271626 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.46934790
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01296439
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.07208666
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.60420692
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.50998527
|
||
40 0.13750618 0.03771899 -0.03379482 -0.78196222 0.00000000
|
||
41 0.03771899 -0.13750618 -0.78196222 0.03379482 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.58431543
|
||
43 -0.50088083 -0.13739541 0.12308958 2.84811104 0.00000000
|
||
44 -0.13739541 0.50088083 2.84811104 -0.12308958 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.12707383
|
||
46 0.24325548 0.06672682 -0.06604687 -1.52822700 0.00000000
|
||
47 0.06672682 -0.24325548 -1.52822700 0.06604687 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.26413974
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00066512 0.00018245 0.00000479 0.00011092 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
|
||
53 0.00018245 -0.00066512 0.00011092 -0.00000479 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709847
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00278218 -0.00076317 -0.00002043 -0.00047267 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
|
||
59 -0.00076317 0.00278218 -0.00047267 0.00002043 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04551815
|
||
61 0.20168622 0.05532406 -0.04928932 -1.14048206 0.00000000
|
||
62 0.02474167 -0.09019682 -0.51003908 0.02204285 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37921477
|
||
64 0.09019682 0.02474167 -0.02204285 -0.51003908 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.09041194 0.02480068 -0.02204140 -0.51000539 0.00000000
|
||
67 0.05532406 -0.20168622 -1.14048206 0.04928932 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.37921477
|
||
69 0.02480068 -0.09041194 -0.51000539 0.02204140 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.84672552
|
||
11 12 13 14 15
|
||
1 2.90644024 0.27131607 -0.00128653 0.00000000 0.00000000
|
||
2 1.31104524 0.19194048 0.06557388 0.00000000 0.00000000
|
||
3 -6.82499894 -0.76865729 -0.05740309 0.00000000 0.00000000
|
||
4 0.75836841 0.22661574 0.00247638 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.76397221 -1.31383915
|
||
6 0.00000000 0.00000000 0.00000000 -1.31383915 1.76397221
|
||
7 -0.04221835 0.09804554 1.76767432 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.69722847 4.98821970
|
||
9 0.00000000 0.00000000 0.00000000 4.98821970 -6.69722847
|
||
10 0.15882784 -0.36153991 -6.70378897 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.27558601 -0.95008006
|
||
12 0.00000000 0.00000000 0.00000000 -0.95008006 1.27558601
|
||
13 0.00686558 0.13453713 1.23477006 0.00000000 0.00000000
|
||
14 0.06044028 0.00377581 0.00297740 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00079292 0.00059058
|
||
17 0.06044028 0.00377581 0.00297740 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00059058 -0.00079292
|
||
19 0.06285448 0.00218763 -0.01397144 0.00000000 0.00000000
|
||
20 0.97991511 0.09654415 -0.03779363 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00510687 -0.00380369
|
||
23 0.97991511 0.09654415 -0.03779363 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00380369 0.00510687
|
||
25 0.96785307 0.09999149 0.06932471 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.60711927 -1.94183068
|
||
27 0.00000000 0.00000000 0.00000000 -0.86841308 1.16593918
|
||
28 -0.02872120 0.06423373 1.16916581 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.16593918 -0.86841308
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.16601581 -0.86847015
|
||
32 0.00000000 0.00000000 0.00000000 -1.94183068 2.60711927
|
||
33 -0.02872120 0.06423373 1.16916581 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.86847015 1.16601581
|
||
35 -0.06486670 0.14532482 2.61640388 0.00000000 0.00000000
|
||
36 0.43127739 -2.98063882 -0.00951739 0.00000000 0.00000000
|
||
37 0.12009206 -1.29397921 0.04963165 0.00000000 0.00000000
|
||
38 -0.83900605 6.72249823 0.03852245 0.00000000 0.00000000
|
||
39 -0.07154593 -0.65600926 -0.07942698 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.39191664 -0.29190676
|
||
41 0.00000000 0.00000000 0.00000000 -0.29190676 0.39191664
|
||
42 0.10371019 -0.01868634 -1.27626300 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 1.47554117 1.09901037
|
||
44 0.00000000 0.00000000 0.00000000 1.09901037 -1.47554117
|
||
45 -0.38181450 0.07042614 4.80438325 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.25716164 -0.19153875
|
||
47 0.00000000 0.00000000 0.00000000 -0.19153875 0.25716164
|
||
48 0.13660143 0.03760821 -0.79160651 0.00000000 0.00000000
|
||
49 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00334468 -0.00249118
|
||
52 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00249118 0.00334468
|
||
54 0.01283514 -0.06410187 -0.02058688 0.00000000 0.00000000
|
||
55 0.13886959 -1.00576009 -0.06415545 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.02063756 0.01537124
|
||
58 0.13886959 -1.00576009 -0.06415545 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.01537124 -0.02063756
|
||
60 0.13192450 -0.99471167 0.09801871 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.58031870 -0.43223211
|
||
62 0.00000000 0.00000000 0.00000000 -0.19330008 0.25952641
|
||
63 0.06811405 -0.01323344 -0.84495646 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.25952641 -0.19330008
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.25989254 -0.19357278
|
||
67 0.00000000 0.00000000 0.00000000 -0.43223211 0.58031870
|
||
68 0.06811405 -0.01323344 -0.84495646 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.19357278 0.25989254
|
||
70 0.15407240 -0.02981294 -1.89269573 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.04123486 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.03615760 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.25820887 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.17561708 0.00000000 0.00000000
|
||
5 -0.02152227 0.48532735 0.00000000 0.00000000 0.00000000
|
||
6 -0.48532735 -0.02152227 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.21462659 0.00000000 0.00000000
|
||
8 0.08204292 -1.85006832 0.00000000 0.00000000 0.00000000
|
||
9 1.85006832 0.08204292 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -4.63843157 0.00000000 0.00000000
|
||
11 -0.01647865 0.37159365 0.00000000 0.00000000 0.00000000
|
||
12 -0.37159365 -0.01647865 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.99399249 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.03166397 0.12725920 0.00008568
|
||
15 0.00000000 0.00000000 0.00000000 -0.00009893 0.14694627
|
||
16 -0.00029661 0.00668849 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.03166397 -0.12725920 -0.00008568
|
||
18 -0.00668849 -0.00029661 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.06804449 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.26531943 -0.93424910 -0.00062898
|
||
21 0.00000000 0.00000000 0.00000000 0.00072628 -1.07877794
|
||
22 0.00197750 -0.04459254 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.26531943 0.93424910 0.00062898
|
||
24 0.04459254 0.00197750 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.43086838 0.00000000 0.00000000
|
||
26 -0.03171055 0.71507308 0.00000000 0.00000000 0.00000000
|
||
27 -0.31979040 -0.01418139 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.79973855 0.00000497 0.00000000
|
||
29 -0.01418139 0.31979040 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000574
|
||
31 -0.01416006 0.31930934 0.00000000 0.00000000 0.00000000
|
||
32 -0.71507308 -0.03171055 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.79973855 -0.00000497 -0.00000000
|
||
34 -0.31930934 -0.01416006 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.78425489 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.01157896 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.05316308 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.20696980 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.15946791 0.00000000 0.00000000
|
||
40 0.09884089 -2.22886248 0.00000000 0.00000000 0.00000000
|
||
41 2.22886248 0.09884089 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.64434080 0.00000000 0.00000000
|
||
43 -0.37346510 8.42163982 0.00000000 0.00000000 0.00000000
|
||
44 -8.42163982 -0.37346510 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.22867737 0.00000000 0.00000000
|
||
46 0.06926012 -1.56181615 0.00000000 0.00000000 0.00000000
|
||
47 1.56181615 0.06926012 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 1.24007460 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.01926569 0.00012030 0.00000008
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000009 0.00013892
|
||
51 -0.00005540 0.00124926 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01926569 -0.00012030 -0.00000008
|
||
53 -0.00124926 -0.00005540 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.03716053 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.14801804 -0.00084015 -0.00000057
|
||
56 0.00000000 0.00000000 0.00000000 0.00000065 -0.00097012
|
||
57 0.00035333 -0.00796768 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.14801804 0.00084015 0.00000057
|
||
59 0.00796768 0.00035333 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.23022965 0.00000000 0.00000000
|
||
61 0.14589965 -3.29003774 0.00000000 0.00000000 0.00000000
|
||
62 1.47134961 0.06524831 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.08363209 0.00000079 0.00000000
|
||
64 0.06524831 -1.47134961 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000091
|
||
66 0.06524344 -1.47123991 0.00000000 0.00000000 0.00000000
|
||
67 3.29003774 0.14589965 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.08363209 -0.00000079 -0.00000000
|
||
69 1.47123991 0.06524344 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.41992137 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 -0.02881530 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.03042401 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.03813599 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.07053043 0.00000000 0.00000000
|
||
5 -0.00061955 0.00583180 0.00000000 0.00000000 0.00000000
|
||
6 0.00583180 0.00061955 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.19326976 0.00000000 0.00000000
|
||
8 0.00238740 -0.02247266 0.00000000 0.00000000 0.00000000
|
||
9 -0.02247266 -0.00238740 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -0.73713987 0.00000000 0.00000000
|
||
11 -0.00053640 0.00504913 0.00000000 0.00000000 0.00000000
|
||
12 0.00504913 0.00053640 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.17487809 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.05755921 -0.00011097 0.00000033
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000038 -0.00012813
|
||
16 0.01550405 -0.14593983 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.05755921 0.00011097 -0.00000033
|
||
18 -0.14593983 -0.01550405 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.12087446 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.44163589 0.00083945 -0.00000248
|
||
21 0.00000000 0.00000000 0.00000000 0.00000286 0.00096931
|
||
22 -0.11384270 1.07160288 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.44163589 -0.00083945 0.00000248
|
||
24 1.07160288 0.11384270 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.88294472 0.00000000 0.00000000
|
||
26 -0.00090620 0.00853010 0.00000000 0.00000000 0.00000000
|
||
27 0.00381477 0.00040527 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.12756343 -0.00000083 0.00000000
|
||
29 -0.00040527 0.00381477 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000096
|
||
31 -0.00040181 0.00378224 0.00000000 0.00000000 0.00000000
|
||
32 0.00853010 0.00090620 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.12756343 0.00000083 -0.00000000
|
||
34 0.00378224 0.00040181 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.28347870 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.11012853 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.01568282 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.28861232 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.10458298 0.00000000 0.00000000
|
||
40 0.00978840 -0.09213838 0.00000000 0.00000000 0.00000000
|
||
41 -0.09213838 -0.00978840 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.64127472 0.00000000 0.00000000
|
||
43 -0.03745668 0.35258026 0.00000000 0.00000000 0.00000000
|
||
44 0.35258026 0.03745668 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -2.45309123 0.00000000 0.00000000
|
||
46 0.00777706 -0.07320556 0.00000000 0.00000000 0.00000000
|
||
47 -0.07320556 -0.00777706 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.52069105 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.03301811 0.13012019 -0.00038417
|
||
50 0.00000000 0.00000000 0.00000000 0.00044360 0.15024985
|
||
51 -0.00031095 0.00292695 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.03301811 -0.13012019 0.00038417
|
||
53 0.00292695 0.00031095 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.08024090 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.30791383 -0.93563626 0.00276239
|
||
56 0.00000000 0.00000000 0.00000000 -0.00318974 -1.08037969
|
||
57 0.00217122 -0.02043771 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.30791383 0.93563626 -0.00276239
|
||
59 -0.02043771 -0.00217122 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.49521389 0.00000000 0.00000000
|
||
61 0.01429513 -0.13456021 0.00000000 0.00000000 0.00000000
|
||
62 -0.06017716 -0.00639297 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.41919618 -0.00000476 0.00000001
|
||
64 0.00639297 -0.06017716 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000550
|
||
66 0.00639095 -0.06015807 0.00000000 0.00000000 0.00000000
|
||
67 -0.13456021 -0.01429513 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.41919618 0.00000476 -0.00000001
|
||
69 -0.06015807 -0.00639095 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.93652351 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 0.13379315 1.71655722 -0.46529867
|
||
2 0.00000000 0.00000000 0.04427229 -0.21636429 -0.00482872
|
||
3 0.00000000 0.00000000 -0.43246564 -5.79898422 1.92979625
|
||
4 0.00000000 0.00000000 0.19805107 0.47012526 -0.27330903
|
||
5 0.03743164 -0.03674343 0.00000000 0.00000000 0.00000000
|
||
6 0.03674343 0.03743164 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.64890339 0.00183333 -0.02830551
|
||
8 -0.14571944 0.14304025 0.00000000 0.00000000 0.00000000
|
||
9 -0.14304025 -0.14571944 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -2.51589389 -0.03013620 0.08908387
|
||
11 0.03340432 -0.03279015 0.00000000 0.00000000 0.00000000
|
||
12 0.03279015 0.03340432 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.59805313 0.02029074 -0.04161679
|
||
14 0.00000000 0.00000000 0.03167066 0.12229409 -0.03588687
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00191813 0.00188287 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.03167066 0.12229409 -0.03588687
|
||
18 -0.00188287 -0.00191813 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.04749655 0.12241492 -0.03368446
|
||
20 0.00000000 0.00000000 -0.14647596 1.79748257 -0.59455281
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01452934 -0.01426220 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.14647596 1.79748257 -0.59455281
|
||
24 0.01426220 0.01452934 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.46187515 1.80619176 -0.60038179
|
||
26 0.05427945 -0.05328148 0.00000000 0.00000000 0.00000000
|
||
27 0.02382820 0.02427451 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.42271037 0.00010989 -0.01824154
|
||
29 0.02427451 -0.02382820 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.02425983 -0.02381379 0.00000000 0.00000000 0.00000000
|
||
32 0.05328148 0.05427945 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.42271037 0.00010989 -0.01824154
|
||
34 0.02381379 0.02425983 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.94276194 -0.00133922 -0.04411586
|
||
36 0.00000000 0.00000000 -0.08275841 0.62520851 1.66701841
|
||
37 0.00000000 0.00000000 -0.05565256 -0.15358279 -0.23918821
|
||
38 0.00000000 0.00000000 0.34217842 -1.79530467 -5.72710333
|
||
39 0.00000000 0.00000000 -0.18300813 0.04421309 0.51500841
|
||
40 -0.00452343 0.00444026 0.00000000 0.00000000 0.00000000
|
||
41 -0.00444026 -0.00452343 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.68792928 0.01378223 -0.01543923
|
||
43 0.01734125 -0.01702241 0.00000000 0.00000000 0.00000000
|
||
44 0.01702241 0.01734125 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -2.63545575 -0.02702645 0.06754770
|
||
46 -0.00373457 0.00366590 0.00000000 0.00000000 0.00000000
|
||
47 -0.00366590 -0.00373457 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.58971041 0.01877792 -0.03957825
|
||
49 0.00000000 0.00000000 -0.06390831 0.04153699 0.11682010
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.10715677 0.10518659 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.06390831 0.04153699 0.11682010
|
||
53 -0.10518659 -0.10715677 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.12005286 0.04330866 0.11567708
|
||
55 0.00000000 0.00000000 0.40856137 0.56474811 1.78516827
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.77061661 -0.75644811 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.40856137 0.56474811 1.78516827
|
||
59 0.75644811 0.77061661 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.93841936 0.56558632 1.79530331
|
||
61 -0.00660164 0.00648026 0.00000000 0.00000000 0.00000000
|
||
62 -0.00289806 -0.00295234 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.44951740 0.00946907 -0.00897251
|
||
64 -0.00295234 0.00289806 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00293679 0.00288280 0.00000000 0.00000000 0.00000000
|
||
67 -0.00648026 -0.00660164 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.44951740 0.00946907 -0.00897251
|
||
69 -0.00288280 -0.00293679 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.00282224 0.02469103 -0.02067046
|
||
31 32 33 34 35
|
||
1 -0.04804377 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.04784605 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.08876884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.02560875 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 2.35037238 -3.16249181 0.05288322 1.18875042
|
||
6 0.00000000 3.16249181 2.35037238 1.18875042 -0.05288322
|
||
7 3.16507019 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -7.31514634 9.84273413 -0.16504279 -3.70996107
|
||
9 0.00000000 -9.84273413 -7.31514634 -3.70996107 0.16504279
|
||
10 -9.82235844 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.73810990 -0.99314753 0.01738217 0.39073006
|
||
12 0.00000000 0.99314753 0.73810990 0.39073006 -0.01738217
|
||
13 0.95481197 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00021935 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00015229 0.00020491 0.00004289 0.00096403
|
||
17 0.00021935 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 -0.00020491 -0.00015229 0.00096403 -0.00004289
|
||
19 -0.00366342 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.04015103 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00056157 0.00075561 0.00015165 0.00340882
|
||
23 0.04015103 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 -0.00075561 -0.00056157 0.00340882 -0.00015165
|
||
25 0.02404835 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 3.51671853 -4.73184321 0.07893843 1.77443971
|
||
27 0.00000000 2.11614461 1.57272434 0.79355356 -0.03530234
|
||
28 2.11831086 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 1.57272434 -2.11614461 0.03530234 0.79355356
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 1.57297332 -2.11647963 0.03523055 0.79193983
|
||
32 0.00000000 4.73184321 3.51671853 1.77443971 -0.07893843
|
||
33 2.11831086 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 2.11647963 1.57297332 0.79193983 -0.03523055
|
||
35 4.74419659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.05080545 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.03532767 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.03977471 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.01642860 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.66975711 -0.90117693 -0.17487481 -3.93097282
|
||
41 0.00000000 0.90117693 0.66975711 -3.93097282 0.17487481
|
||
42 -2.37572340 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -2.07956940 2.79811883 0.54467397 12.24360779
|
||
44 0.00000000 -2.79811883 -2.07956940 12.24360779 -0.54467397
|
||
45 7.34261117 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.20018737 -0.26935772 -0.05504934 -1.23744212
|
||
47 0.00000000 0.26935772 0.20018737 -1.23744212 0.05504934
|
||
48 -0.66432137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00081976 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00052037 -0.00070017 0.00001257 0.00028260
|
||
52 0.00081976 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00070017 0.00052037 0.00028260 -0.00001257
|
||
54 -0.00498445 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.04000512 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00212030 -0.00285292 0.00004895 0.00110043
|
||
58 0.04000512 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00285292 0.00212030 0.00110043 -0.00004895
|
||
60 0.01280426 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 1.00698457 -1.35492592 -0.26225468 -5.89516595
|
||
62 0.00000000 0.60594129 0.45033719 -2.63639836 0.11728386
|
||
63 -1.59693703 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.45033719 -0.60594129 -0.11728386 -2.63639836
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.45122755 -0.60713930 -0.11726189 -2.63590448
|
||
67 0.00000000 1.35492592 1.00698457 -5.89516595 0.26225468
|
||
68 -1.59693703 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.60713930 0.45122755 -2.63590448 0.11726189
|
||
70 -3.58212752 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 0.02773851 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.03849304 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.19919896 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.15829804 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 2.77233398 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -8.71835191 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 1.01971101 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00327214 0.00000000 0.00000000 0.00000671 0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000775
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00327214 0.00000000 0.00000000 -0.00000671 -0.00000001
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00786741 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00366521 0.00000000 0.00000000 -0.00000828 -0.00000002
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000956
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00366521 0.00000000 0.00000000 0.00000828 0.00000002
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.04356460 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.01969678 -0.79032394 0.00000000 0.00000000
|
||
27 0.00000000 1.06033095 0.02642601 0.00000000 0.00000000
|
||
28 1.84621235 0.00000000 -0.00000000 -0.86602358 -0.00177654
|
||
29 0.00000000 -0.02642601 1.06033095 -0.00000000 -0.00000000
|
||
30 0.00000000 -0.00000000 0.00000000 -0.00205137 0.99999790
|
||
31 0.00000000 0.00000000 -0.00000012 0.00000000 0.00000000
|
||
32 0.00000000 -0.79032394 -0.01969678 0.00000000 -0.00000000
|
||
33 1.84621235 -0.00000000 0.00000000 0.86602358 0.00177654
|
||
34 0.00000000 -0.00000012 -0.00000000 -0.00000000 0.00000000
|
||
35 4.10857321 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.01323103 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.04922253 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.21054999 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.15976220 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 3.44376901 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 -10.80390237 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 1.21224599 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00299931 0.00000000 0.00000000 0.00000100 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000116
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00299931 0.00000000 0.00000000 -0.00000100 -0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00620947 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.01186139 0.00000000 0.00000000 0.00000050 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000058
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.01186139 0.00000000 0.00000000 -0.00000050 -0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.04772977 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000002 -0.00000092 0.00000000 0.00000000
|
||
62 0.00000000 0.00000123 0.00000003 0.00000000 0.00000000
|
||
63 2.30162800 0.00000000 0.00000000 0.00001170 0.00000002
|
||
64 0.00000000 -0.00000003 0.00000123 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000003 -0.00001351
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 -0.00000092 -0.00000002 0.00000000 0.00000000
|
||
68 2.30162800 0.00000000 0.00000000 -0.00001170 -0.00000002
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 5.13011477 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 0.00469266 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.00501539 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00885046 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.00901082 0.00000000 0.00000000
|
||
5 0.00012799 0.00020093 0.00000000 0.00000000 0.00000000
|
||
6 0.00020093 -0.00012799 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.01706646 0.00000000 0.00000000
|
||
8 -0.00039862 -0.00062578 0.00000000 0.00000000 0.00000000
|
||
9 -0.00062578 0.00039862 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.05412596 0.00000000 0.00000000
|
||
11 0.00006510 0.00010220 0.00000000 0.00000000 0.00000000
|
||
12 0.00010220 -0.00006510 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.00982836 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00045665 0.00000087 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000100
|
||
16 -0.00000061 -0.00000096 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00045665 -0.00000087 -0.00000000
|
||
18 -0.00000096 0.00000061 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.00047849 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.00133214 0.00000053 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000061
|
||
22 0.00000841 0.00001320 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00133214 -0.00000053 -0.00000000
|
||
24 0.00001320 -0.00000841 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.00198381 0.00000000 0.00000000
|
||
26 -0.32882824 -0.51620929 0.00000000 0.00000000 0.00000000
|
||
27 -0.23085568 0.14705637 0.00000000 0.00000000 0.00000000
|
||
28 -0.00000000 0.00000000 0.66022403 0.00001170 0.00000001
|
||
29 -0.14705637 -0.23085568 0.00000000 0.00000000 0.00000000
|
||
30 -0.00000000 0.00000000 0.00000000 -0.00000002 0.00001351
|
||
31 0.58861771 0.92403844 0.00000000 0.00000000 0.00000000
|
||
32 -0.51620929 0.32882824 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -0.00000000 0.66022403 -0.00001170 -0.00000001
|
||
34 0.92403844 -0.58861771 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.02358532 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.05115249 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.01943678 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.03834677 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.00433935 0.00000000 0.00000000
|
||
40 -0.00414544 -0.00650769 0.00000000 0.00000000 0.00000000
|
||
41 -0.00650769 0.00414544 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.05267618 0.00000000 0.00000000
|
||
43 0.01274659 0.02001017 0.00000000 0.00000000 0.00000000
|
||
44 0.02001017 -0.01274659 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.16289030 0.00000000 0.00000000
|
||
46 -0.00195712 -0.00307238 0.00000000 0.00000000 0.00000000
|
||
47 -0.00307238 0.00195712 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.02582276 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00210188 0.00000732 0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000845
|
||
51 0.00001000 0.00001570 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00210188 -0.00000732 -0.00000001
|
||
53 0.00001570 -0.00001000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00270059 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00215465 -0.00000834 -0.00000001
|
||
56 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000963
|
||
57 0.00000457 0.00000718 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.00215465 0.00000834 0.00000001
|
||
59 0.00000718 -0.00000457 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00256596 0.00000000 0.00000000
|
||
61 -0.00567047 -0.00890176 0.00000000 -0.00000000 0.00000000
|
||
62 -0.00398099 0.00253591 0.00000000 0.00000000 -0.00000000
|
||
63 0.00000000 0.00000000 -0.03589628 0.86602475 0.00106541
|
||
64 -0.00253591 -0.00398099 0.00000000 0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00123023 0.99999924
|
||
66 -0.00248320 -0.00389824 0.00000000 -0.00000000 -0.00000000
|
||
67 -0.00890176 0.00567047 0.00000000 -0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.03589628 -0.86602475 -0.00106541
|
||
69 -0.00389824 0.00248320 0.00000000 -0.00000000 -0.00000000
|
||
70 0.00000000 0.00000000 -0.06650380 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.05142604
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01946771
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.03882838
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00438626
|
||
5 -0.00000000 -0.00000000 0.00057785 -0.00734217 0.00000000
|
||
6 0.00000000 -0.00000000 -0.00734217 -0.00057785 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.05061873
|
||
8 0.00000000 0.00000001 -0.00176992 0.02248838 0.00000000
|
||
9 -0.00000001 0.00000000 0.02248838 0.00176992 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.15598754
|
||
11 -0.00000000 -0.00000000 0.00027564 -0.00350228 0.00000000
|
||
12 0.00000000 -0.00000000 -0.00350228 -0.00027564 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02509135
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00207679
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000141 -0.00001792 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00207679
|
||
18 0.00000000 0.00000000 -0.00001792 -0.00000141 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00270796
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.00229951
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000063 -0.00000806 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.00229951
|
||
24 0.00000000 0.00000000 -0.00000806 -0.00000063 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00268620
|
||
26 -0.00000041 -0.00000083 0.00077678 -0.00986972 0.00000000
|
||
27 -0.00000110 0.00000054 -0.00441387 -0.00034739 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.02701443
|
||
29 0.00000054 0.00000110 0.00034739 -0.00441387 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 -0.00000000 0.00035507 -0.00451155 0.00000000
|
||
32 0.00000083 -0.00000041 -0.00986972 -0.00077678 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02701443
|
||
34 0.00000000 -0.00000000 -0.00451155 -0.00035507 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.07409689
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00413806
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00477415
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00914709
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00884573
|
||
40 0.00000000 0.00000000 -0.00001822 0.00023156 0.00000000
|
||
41 0.00000000 0.00000000 0.00023156 0.00001822 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01733734
|
||
43 -0.00000000 -0.00000000 0.00005677 -0.00072132 0.00000000
|
||
44 0.00000000 -0.00000000 -0.00072132 -0.00005677 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.05497710
|
||
46 0.00000000 0.00000000 -0.00000908 0.00011537 0.00000000
|
||
47 0.00000000 0.00000000 0.00011537 0.00000908 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00990365
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00042403
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00000025 0.00000320 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00042403
|
||
53 0.00000000 0.00000000 0.00000320 0.00000025 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00047624
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00135283
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000114 -0.00001449 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00135283
|
||
59 0.00000000 0.00000000 -0.00001449 -0.00000114 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00200272
|
||
61 0.35058983 0.70858051 0.04802223 -0.61016620 0.00000000
|
||
62 0.95066095 -0.47036583 -0.27287400 -0.02147615 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.66003808
|
||
64 -0.47036583 -0.95066095 0.02147615 -0.27287400 0.00000000
|
||
65 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000021 0.00000043 -0.08596076 1.09220968 0.00000000
|
||
67 -0.70858051 0.35058983 -0.61016620 -0.04802223 0.00000000
|
||
68 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.66003808
|
||
69 -0.00000043 0.00000021 1.09220968 0.08596076 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -1.02401024
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.06490397
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.03140646
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.01158651
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.03630694
|
||
5 0.00000000 0.00000000 -0.00001511 -0.00009497 0.00000000
|
||
6 0.00000000 0.00000000 -0.00009497 0.00001511 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.01853945
|
||
8 0.00000000 0.00000000 0.00003363 0.00021135 0.00000000
|
||
9 0.00000000 0.00000000 0.00021135 -0.00003363 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.05066911
|
||
11 0.00000000 0.00000000 -0.00001118 -0.00007024 0.00000000
|
||
12 0.00000000 0.00000000 -0.00007024 0.00001118 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.01452375
|
||
14 -1.03867151 -0.21080709 0.00000000 0.00000000 0.60711695
|
||
15 0.24341906 -1.19935456 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.19233006 1.20853765 0.00000000
|
||
17 1.03867151 0.21080709 0.00000000 0.00000000 0.60711695
|
||
18 0.00000000 0.00000000 1.20853765 -0.19233006 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.21762474
|
||
20 0.50606461 0.10271005 0.00000000 0.00000000 -0.29623234
|
||
21 -0.11859935 0.58435308 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.09370914 -0.58883685 0.00000000
|
||
23 -0.50606461 -0.10271005 0.00000000 0.00000000 -0.29623234
|
||
24 0.00000000 0.00000000 -0.58883685 0.09370914 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59514001
|
||
26 0.00000000 0.00000000 -0.00000977 -0.00006139 0.00000000
|
||
27 0.00000000 0.00000000 -0.00002746 0.00000437 0.00000000
|
||
28 -0.00000479 -0.00000097 0.00000000 0.00000000 0.00801567
|
||
29 0.00000000 0.00000000 -0.00000437 -0.00002746 0.00000000
|
||
30 0.00000112 -0.00000553 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00000405 -0.00002542 0.00000000
|
||
32 0.00000000 0.00000000 -0.00006139 0.00000977 0.00000000
|
||
33 0.00000479 0.00000097 0.00000000 0.00000000 0.00801567
|
||
34 0.00000000 0.00000000 -0.00002542 0.00000405 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01920370
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.08725098
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02022892
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.11598309
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01845854
|
||
40 0.00000000 0.00000000 0.00156079 0.00980748 0.00000000
|
||
41 0.00000000 0.00000000 0.00980748 -0.00156079 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.07739792
|
||
43 0.00000000 0.00000000 -0.00349833 -0.02198234 0.00000000
|
||
44 0.00000000 0.00000000 -0.02198234 0.00349833 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.18006643
|
||
46 0.00000000 0.00000000 0.00087671 0.00550893 0.00000000
|
||
47 0.00000000 0.00000000 0.00550893 -0.00087671 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.04554571
|
||
49 -0.00044911 -0.00009115 0.00000000 0.00000000 0.06285941
|
||
50 0.00010525 -0.00051859 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00187016 -0.01175144 0.00000000
|
||
52 0.00044911 0.00009115 0.00000000 0.00000000 0.06285941
|
||
53 0.00000000 0.00000000 -0.01175144 0.00187016 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.13876543
|
||
55 0.00021282 0.00004319 0.00000000 0.00000000 -0.04503501
|
||
56 -0.00004988 0.00024574 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00088626 0.00556896 0.00000000
|
||
58 -0.00021282 -0.00004319 0.00000000 0.00000000 -0.04503501
|
||
59 0.00000000 0.00000000 0.00556896 -0.00088626 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.05045984
|
||
61 0.00000000 0.00000000 0.00117089 0.00735746 0.00000000
|
||
62 0.00000000 0.00000000 0.00329035 -0.00052364 0.00000000
|
||
63 0.00000089 0.00000018 0.00000000 0.00000000 0.02742596
|
||
64 0.00000000 0.00000000 0.00052364 0.00329035 0.00000000
|
||
65 -0.00000021 0.00000103 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00052763 0.00331542 0.00000000
|
||
67 0.00000000 0.00000000 0.00735746 -0.00117089 0.00000000
|
||
68 -0.00000089 -0.00000018 0.00000000 0.00000000 0.02742596
|
||
69 0.00000000 0.00000000 0.00331542 -0.00052763 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.06213535
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.07523392
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01396642
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.11591505
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02651881
|
||
5 0.00000000 0.00000000 -0.00859048 0.00388563 0.00000000
|
||
6 0.00000000 0.00000000 -0.00388563 -0.00859048 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.07943335
|
||
8 0.00000000 0.00000000 0.01814753 -0.00820847 0.00000000
|
||
9 0.00000000 0.00000000 0.00820847 0.01814753 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.17734832
|
||
11 0.00000000 0.00000000 -0.00488440 0.00220930 0.00000000
|
||
12 0.00000000 0.00000000 -0.00220930 -0.00488440 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.04810508
|
||
14 -0.00045907 0.00004577 0.00000000 0.00000000 -0.07175418
|
||
15 0.00005285 0.00053009 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01091603 -0.00493752 0.00000000
|
||
17 0.00045907 -0.00004577 0.00000000 0.00000000 -0.07175418
|
||
18 0.00000000 0.00000000 0.00493752 0.01091603 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.13093767
|
||
20 0.00022881 -0.00002281 0.00000000 0.00000000 0.02016322
|
||
21 -0.00002634 -0.00026421 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00543868 0.00246002 0.00000000
|
||
23 -0.00022881 0.00002281 0.00000000 0.00000000 0.02016322
|
||
24 0.00000000 0.00000000 -0.00246002 -0.00543868 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.08141794
|
||
26 0.00000000 0.00000000 -0.00566327 0.00256160 0.00000000
|
||
27 0.00000000 0.00000000 -0.00114558 -0.00253269 0.00000000
|
||
28 0.00000101 -0.00000010 0.00000000 0.00000000 -0.02557420
|
||
29 0.00000000 0.00000000 -0.00253269 0.00114558 0.00000000
|
||
30 -0.00000012 -0.00000117 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00255657 0.00115639 0.00000000
|
||
32 0.00000000 0.00000000 -0.00256160 -0.00566327 0.00000000
|
||
33 -0.00000101 0.00000010 0.00000000 0.00000000 -0.02557420
|
||
34 0.00000000 0.00000000 -0.00115639 -0.00255657 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.05826827
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04648210
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02746043
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.01411885
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.04089636
|
||
40 0.00000000 0.00000000 0.00024910 -0.00011267 0.00000000
|
||
41 0.00000000 0.00000000 0.00011267 0.00024910 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.03554156
|
||
43 0.00000000 0.00000000 -0.00054041 0.00024444 0.00000000
|
||
44 0.00000000 0.00000000 -0.00024444 -0.00054041 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.08944399
|
||
46 0.00000000 0.00000000 0.00015401 -0.00006966 0.00000000
|
||
47 0.00000000 0.00000000 0.00006966 0.00015401 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.02456261
|
||
49 1.05427466 -0.10510275 -0.00000000 0.00000000 0.60785295
|
||
50 -0.12136220 -1.21737152 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 1.11462519 -0.50416567 0.00000000
|
||
52 -1.05427466 0.10510275 0.00000000 0.00000000 0.60785295
|
||
53 0.00000000 0.00000000 0.50416567 1.11462519 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21635780
|
||
55 -0.51132305 0.05097482 0.00000000 0.00000000 -0.29196245
|
||
56 0.05886065 0.59042500 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000000 0.00000000 -0.54060260 0.24452459 0.00000000
|
||
58 0.51132305 -0.05097482 -0.00000000 0.00000000 -0.29196245
|
||
59 0.00000000 0.00000000 -0.24452459 -0.54060260 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59560884
|
||
61 0.00000000 0.00000000 0.00016827 -0.00007611 0.00000000
|
||
62 0.00000000 0.00000000 0.00003404 0.00007525 0.00000000
|
||
63 -0.00000537 0.00000054 0.00000000 0.00000000 -0.01381363
|
||
64 0.00000000 0.00000000 0.00007525 -0.00003404 0.00000000
|
||
65 0.00000062 0.00000620 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00007151 -0.00003234 0.00000000
|
||
67 0.00000000 0.00000000 0.00007611 0.00016827 0.00000000
|
||
68 0.00000537 -0.00000054 0.00000000 0.00000000 -0.01381363
|
||
69 0.00000000 0.00000000 0.00003234 0.00007151 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.03232611
|
||
61 62 63 64 65
|
||
1 -14.07562376 -4.40002916 0.00000000 0.00000000 2.07679235
|
||
2 3.20162458 0.92932006 0.00000000 0.00000000 -0.42283104
|
||
3 9.29989703 2.98478090 0.00000000 0.00000000 -1.41658631
|
||
4 3.72372482 1.13231104 0.00000000 0.00000000 -0.51156411
|
||
5 0.00000000 0.00000000 -0.76058390 1.11900579 0.00000000
|
||
6 0.00000000 0.00000000 -1.11900579 -0.76058390 0.00000000
|
||
7 0.20232559 -0.99267794 0.00000000 0.00000000 -0.52807085
|
||
8 0.00000000 0.00000000 5.02828740 -7.39784620 0.00000000
|
||
9 0.00000000 0.00000000 7.39784620 5.02828740 0.00000000
|
||
10 -1.44850616 6.62188251 0.00000000 0.00000000 3.49755960
|
||
11 0.00000000 0.00000000 -0.37168012 0.54683277 0.00000000
|
||
12 0.00000000 0.00000000 -0.54683277 -0.37168012 0.00000000
|
||
13 0.09685909 -0.48854450 0.00000000 0.00000000 -0.23870570
|
||
14 0.54839458 0.19741170 0.00000000 0.00000000 -0.09682915
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00030483 0.00044847 0.00000000
|
||
17 0.54839458 0.19741170 0.00000000 0.00000000 -0.09682915
|
||
18 0.00000000 0.00000000 -0.00044847 -0.00030483 0.00000000
|
||
19 0.55615136 0.18812068 0.00000000 0.00000000 -0.10272548
|
||
20 -0.91705602 -0.30611501 0.00000000 0.00000000 0.14141983
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00024828 -0.00036529 0.00000000
|
||
23 -0.91705602 -0.30611501 0.00000000 0.00000000 0.14141983
|
||
24 0.00000000 0.00000000 0.00036529 0.00024828 0.00000000
|
||
25 -0.92270965 -0.30002454 0.00000000 0.00000000 0.14934592
|
||
26 0.00000000 0.00000000 -2.81975034 4.14854555 0.00000000
|
||
27 0.00000000 0.00000000 -1.85528597 -1.26103069 0.00000000
|
||
28 0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
|
||
29 0.00000000 0.00000000 -1.26103069 1.85528597 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.26097599 1.85520549 0.00000000
|
||
32 0.00000000 0.00000000 -4.14854555 -2.81975034 0.00000000
|
||
33 0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
|
||
34 0.00000000 0.00000000 -1.85520549 -1.26097599 0.00000000
|
||
35 0.82544161 -3.71930460 0.00000000 0.00000000 -1.96651485
|
||
36 -4.15572918 5.69559376 0.00000000 0.00000000 -13.09460746
|
||
37 1.00984889 -1.28613709 0.00000000 0.00000000 2.92375045
|
||
38 2.67716307 -3.78206942 0.00000000 0.00000000 8.67081076
|
||
39 1.13805932 -1.46681235 0.00000000 0.00000000 3.46042007
|
||
40 0.00000000 0.00000000 -0.11616628 0.17090914 0.00000000
|
||
41 0.00000000 0.00000000 -0.17090914 -0.11616628 0.00000000
|
||
42 -0.13928287 0.53691054 0.00000000 0.00000000 0.25802975
|
||
43 0.00000000 0.00000000 0.81254739 -1.19545685 0.00000000
|
||
44 0.00000000 0.00000000 1.19545685 0.81254739 0.00000000
|
||
45 1.03964398 -3.87350596 0.00000000 0.00000000 -1.80300867
|
||
46 0.00000000 0.00000000 -0.05559716 0.08179708 0.00000000
|
||
47 0.00000000 0.00000000 -0.08179708 -0.05559716 0.00000000
|
||
48 -0.08118329 0.23848984 0.00000000 0.00000000 0.12478935
|
||
49 0.13865186 -0.21471816 0.00000000 0.00000000 0.53468640
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00211297 -0.00310870 0.00000000
|
||
52 0.13865186 -0.21471816 0.00000000 0.00000000 0.53468640
|
||
53 0.00000000 0.00000000 0.00310870 0.00211297 0.00000000
|
||
54 0.14530274 -0.24394203 0.00000000 0.00000000 0.52443904
|
||
55 -0.25478990 0.36094009 0.00000000 0.00000000 -0.86001382
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00170145 0.00250325 0.00000000
|
||
58 -0.25478990 0.36094009 0.00000000 0.00000000 -0.86001382
|
||
59 0.00000000 0.00000000 -0.00250325 -0.00170145 0.00000000
|
||
60 -0.25690943 0.38607276 0.00000000 0.00000000 -0.85235471
|
||
61 0.00000000 0.00000000 -0.46098266 0.67821876 0.00000000
|
||
62 0.00000000 0.00000000 -0.30330865 -0.20615771 0.00000000
|
||
63 -0.26650943 0.99187591 0.00000000 0.00000000 0.45798989
|
||
64 0.00000000 0.00000000 -0.20615771 0.30330865 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.20578996 0.30276759 0.00000000
|
||
67 0.00000000 0.00000000 -0.67821876 -0.46098266 0.00000000
|
||
68 -0.26650943 0.99187591 0.00000000 0.00000000 0.45798989
|
||
69 0.00000000 0.00000000 -0.30276759 -0.20578996 0.00000000
|
||
70 -0.59308871 2.21307823 0.00000000 0.00000000 1.02173660
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.13329572 54.47952975 53.91251600
|
||
2 0.00000000 0.00000000 -0.04624611 -26.44315012 -26.07897904
|
||
3 0.00000000 0.00000000 -0.00587585 -32.04763077 -31.90055284
|
||
4 0.00000000 0.00000000 -0.11296878 -15.36754964 -15.06416557
|
||
5 -0.00894022 0.25385633 0.00000000 0.00000000 0.00000000
|
||
6 -0.25385633 -0.00894022 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.89321132 0.05001801 0.01475744
|
||
8 0.05659540 -1.60701917 0.00000000 0.00000000 0.00000000
|
||
9 1.60701917 0.05659540 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 5.37002180 -0.18607596 -0.05649852
|
||
11 -0.00447143 0.12696563 0.00000000 0.00000000 0.00000000
|
||
12 -0.12696563 -0.00447143 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.47098609 0.00758085 0.04330238
|
||
14 0.00000000 0.00000000 -0.02120448 3.53996624 3.48385237
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00012661 -0.00359511 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.02120448 3.53996624 3.48385237
|
||
18 0.00359511 0.00012661 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.02011281 3.53712829 3.48259418
|
||
20 0.00000000 0.00000000 0.01330901 3.27644900 3.28109939
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00010390 0.00295033 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01330901 3.27644900 3.28109939
|
||
24 -0.00295033 -0.00010390 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.02205735 3.27658099 3.28813730
|
||
26 -0.03140727 0.89180558 0.00000000 0.00000000 0.00000000
|
||
27 -0.39882758 -0.01404576 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.31227067 0.03902379 0.00941669
|
||
29 -0.01404576 0.39882758 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.01406857 0.39947518 0.00000000 0.00000000 0.00000000
|
||
32 -0.89180558 -0.03140727 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.31227067 0.03902379 0.00941669
|
||
34 -0.39947518 -0.01406857 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.94195417 0.08976276 0.01950697
|
||
36 0.00000000 0.00000000 0.43266862 53.07158159 -55.30251219
|
||
37 0.00000000 0.00000000 -0.06741726 -25.76146485 26.75297443
|
||
38 0.00000000 0.00000000 -0.37845104 -31.21383170 32.71746655
|
||
39 0.00000000 0.00000000 -0.04143983 -14.97424804 15.45642676
|
||
40 0.04725905 -1.34191467 0.00000000 0.00000000 0.00000000
|
||
41 1.34191467 0.04725905 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.29455020 -0.04964842 0.01603483
|
||
43 -0.31387376 8.91240566 0.00000000 0.00000000 0.00000000
|
||
44 -8.91240566 -0.31387376 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.16403691 0.18468534 -0.06124521
|
||
46 0.02326577 -0.66062873 0.00000000 0.00000000 0.00000000
|
||
47 0.66062873 0.02326577 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.66366498 -0.00647437 0.04347991
|
||
49 0.00000000 0.00000000 -0.00881744 3.44879219 -3.57394833
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00002511 -0.00071313 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00881744 3.44879219 -3.57394833
|
||
53 0.00071313 0.00002511 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.04142039 3.44598507 -3.57261726
|
||
55 0.00000000 0.00000000 0.02970419 3.19041704 -3.36433870
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00002038 0.00057861 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.02970419 3.19041704 -3.36433870
|
||
59 -0.00057861 -0.00002038 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.05737100 3.19036445 -3.37138016
|
||
61 0.17601064 -4.99779985 0.00000000 0.00000000 0.00000000
|
||
62 2.23508404 0.07871435 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125
|
||
64 0.07871435 -2.23508404 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.07871875 -2.23520887 0.00000000 0.00000000 0.00000000
|
||
67 4.99779985 0.17601064 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125
|
||
69 2.23520887 0.07871875 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.52276492 -0.08929282 0.02179962
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49992931
|
||
2 0.04698193
|
||
3 0.25051707
|
||
4 0.35469985
|
||
5 0.44608752
|
||
6 0.47657648
|
||
7 0.47657648
|
||
8 0.54636012
|
||
9 0.54636012
|
||
10 0.62893279
|
||
11 1.12540723
|
||
12 1.22278071
|
||
13 1.78163671
|
||
14 1.82218405
|
||
15 1.82218405
|
||
16 1.89787829
|
||
17 1.89787829
|
||
18 1.97465340
|
||
19 2.06810737
|
||
20 2.06810737
|
||
21 2.06843165
|
||
22 2.06843165
|
||
23 2.08891395
|
||
24 2.11287023
|
||
25 2.11287023
|
||
26 2.11307644
|
||
27 2.11307644
|
||
28 2.14578056
|
||
29 3.04894188
|
||
30 3.14221705
|
||
31 4.40051250
|
||
32 4.42667077
|
||
33 4.42667077
|
||
34 4.48391531
|
||
35 4.48391531
|
||
36 4.59449626
|
||
37 6.05494474
|
||
38 6.05494474
|
||
39 6.05494584
|
||
40 6.05494584
|
||
41 6.05495108
|
||
42 6.05495108
|
||
43 6.05531983
|
||
44 6.08663381
|
||
45 6.08663381
|
||
46 6.08663445
|
||
47 6.08663445
|
||
48 6.08663608
|
||
49 6.08663608
|
||
50 6.08699317
|
||
51 8.12076081
|
||
52 8.12076081
|
||
53 8.12079135
|
||
54 8.12079135
|
||
55 8.12449261
|
||
56 8.16488413
|
||
57 8.16488413
|
||
58 8.16491791
|
||
59 8.16491791
|
||
60 8.16960095
|
||
61 9.63374446
|
||
62 9.69263070
|
||
63 9.69902433
|
||
64 9.69902433
|
||
65 9.71084964
|
||
66 9.74463464
|
||
67 9.74463464
|
||
68 9.79113251
|
||
69 22.20993599
|
||
70 22.67387684
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49992931
|
||
2 0.04698193
|
||
3 0.25051707
|
||
4 0.35469985
|
||
5 0.44608752
|
||
6 0.47657648
|
||
7 0.47657648
|
||
8 0.54636012
|
||
9 0.54636012
|
||
10 0.62893279
|
||
11 1.12540723
|
||
12 1.22278071
|
||
13 1.78163671
|
||
14 1.82218405
|
||
15 1.82218405
|
||
16 1.89787829
|
||
17 1.89787829
|
||
18 1.97465340
|
||
19 2.06810737
|
||
20 2.06810737
|
||
21 2.06843165
|
||
22 2.06843165
|
||
23 2.08891395
|
||
24 2.11287023
|
||
25 2.11287023
|
||
26 2.11307644
|
||
27 2.11307644
|
||
28 2.14578056
|
||
29 3.04894188
|
||
30 3.14221705
|
||
31 4.40051250
|
||
32 4.42667077
|
||
33 4.42667077
|
||
34 4.48391531
|
||
35 4.48391531
|
||
36 4.59449626
|
||
37 6.05494474
|
||
38 6.05494474
|
||
39 6.05494584
|
||
40 6.05494584
|
||
41 6.05495108
|
||
42 6.05495108
|
||
43 6.05531983
|
||
44 6.08663381
|
||
45 6.08663381
|
||
46 6.08663445
|
||
47 6.08663445
|
||
48 6.08663608
|
||
49 6.08663608
|
||
50 6.08699317
|
||
51 8.12076081
|
||
52 8.12076081
|
||
53 8.12079135
|
||
54 8.12079135
|
||
55 8.12449261
|
||
56 8.16488413
|
||
57 8.16488413
|
||
58 8.16491791
|
||
59 8.16491791
|
||
60 8.16960095
|
||
61 9.63374446
|
||
62 9.69263070
|
||
63 9.69902433
|
||
64 9.69902433
|
||
65 9.71084964
|
||
66 9.74463464
|
||
67 9.74463464
|
||
68 9.79113251
|
||
69 22.20993599
|
||
70 22.67387684
|
||
|
||
Total CPU time for UHF = 1.471 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.316 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 | 0.549133 | 14.942677 |
|
||
| 2 | 0.549621 | 14.955938 |
|
||
| 3 | 0.795011 | 21.633351 |
|
||
| 4 | 0.795195 | 21.638358 |
|
||
| 5 | 0.858174 | 23.352097 |
|
||
| 6 | 0.858908 | 23.372077 |
|
||
| 7 | 0.974459 | 26.516382 |
|
||
| 8 | 0.986384 | 26.840883 |
|
||
| 9 | 1.028309 | 27.981707 |
|
||
| 10 | 1.028309 | 27.981707 |
|
||
| 11 | 1.035426 | 28.175381 |
|
||
| 12 | 1.035426 | 28.175381 |
|
||
| 13 | 1.054579 | 28.696564 |
|
||
| 14 | 1.054579 | 28.696564 |
|
||
| 15 | 1.054609 | 28.697369 |
|
||
| 16 | 1.054609 | 28.697369 |
|
||
| 17 | 1.155995 | 31.456214 |
|
||
| 18 | 1.156665 | 31.474450 |
|
||
| 19 | 1.696839 | 46.173333 |
|
||
| 20 | 1.698235 | 46.211327 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603769 -13.603769| 0.024620 0.024620| 0.963728 0.963728| -13.580043 -13.580043|
|
||
| 2| 1.278443 1.278443| -0.761327 -0.761327| 0.982006 0.982006| 0.530815 0.530815|
|
||
| 3| 6.816917 6.816917| -0.181013 -0.181013| 0.993349 0.993349| 6.637107 6.637107|
|
||
| 4| 9.651874 9.651874| -0.969332 -0.969332| 0.969265 0.969265| 8.712335 8.712335|
|
||
| 5| 12.138660 12.138660| -0.369810 -0.369810| 0.986651 0.986651| 11.773787 11.773787|
|
||
| 6| 12.968306 12.968306| -0.298097 -0.298097| 0.990097 0.990097| 12.673161 12.673161|
|
||
| 7| 12.968306 12.968306| -0.298097 -0.298097| 0.990097 0.990097| 12.673161 12.673161|
|
||
| 8| 14.867216 14.867216| -0.573949 -0.573949| 0.978313 0.978313| 14.305714 14.305714|
|
||
| 9| 14.867216 14.867216| -0.573949 -0.573949| 0.978313 0.978313| 14.305714 14.305714|
|
||
| 10| 17.114133 17.114133| -0.575519 -0.575519| 0.951128 0.951128| 16.566740 16.566740|
|
||
| 11| 30.623890 30.623890| -0.484279 -0.484279| 0.763206 0.763206| 30.254285 30.254285|
|
||
| 12| 33.273558 33.273558| -0.437147 -0.437147| 0.473359 0.473359| 33.066630 33.066630|
|
||
| 13| 48.480804 48.480804| -1.154048 -1.154048| 0.306484 0.306484| 48.127108 48.127108|
|
||
| 14| 49.584154 49.584154| -0.849442 -0.849442| 0.946136 0.946136| 48.780467 48.780467|
|
||
| 15| 49.584154 49.584154| -0.849442 -0.849442| 0.946136 0.946136| 48.780467 48.780467|
|
||
| 16| 51.643899 51.643899| -1.053680 -1.053680| 0.931519 0.931519| 50.662375 50.662375|
|
||
| 17| 51.643899 51.643899| -1.053680 -1.053680| 0.931519 0.931519| 50.662375 50.662375|
|
||
| 18| 53.733056 53.733056| -1.031030 -1.031030| 0.781639 0.781639| 52.927163 52.927163|
|
||
| 19| 56.276068 56.276068| -0.568178 -0.568178| 0.954953 0.954953| 55.733485 55.733485|
|
||
| 20| 56.276068 56.276068| -0.568178 -0.568178| 0.954953 0.954953| 55.733485 55.733485|
|
||
| 21| 56.284892 56.284892| -0.540772 -0.540772| 0.949325 0.949325| 55.771524 55.771524|
|
||
| 22| 56.284892 56.284892| -0.540772 -0.540772| 0.949325 0.949325| 55.771524 55.771524|
|
||
| 23| 56.842244 56.842244| -0.666200 -0.666200| 0.869516 0.869516| 56.262972 56.262972|
|
||
| 24| 57.494127 57.494127| -0.668147 -0.668147| 0.950214 0.950214| 56.859245 56.859245|
|
||
| 25| 57.494127 57.494127| -0.668147 -0.668147| 0.950214 0.950214| 56.859245 56.859245|
|
||
| 26| 57.499739 57.499739| -0.641681 -0.641681| 0.944923 0.944923| 56.893400 56.893400|
|
||
| 27| 57.499739 57.499739| -0.641681 -0.641681| 0.944923 0.944923| 56.893400 56.893400|
|
||
| 28| 58.389663 58.389663| -0.629108 -0.629108| 0.494699 0.494699| 58.078444 58.078444|
|
||
| 29| 82.965935 82.965935| 0.404355 0.404355| 0.643994 0.643994| 83.226336 83.226336|
|
||
| 30| 85.504081 85.504081| 1.245767 1.245767| 0.197692 0.197692| 85.750359 85.750359|
|
||
| 31| 119.744044 119.744044| -0.503252 -0.503252| 0.844341 0.844341| 119.319128 119.319128|
|
||
| 32| 120.455847 120.455847| -0.732096 -0.732096| 0.731499 0.731499| 119.920320 119.920320|
|
||
| 33| 120.455847 120.455847| -0.732096 -0.732096| 0.731499 0.731499| 119.920320 119.920320|
|
||
| 34| 122.013550 122.013550| -0.778762 -0.778762| 0.854058 0.854058| 121.348443 121.348443|
|
||
| 35| 122.013550 122.013550| -0.778762 -0.778762| 0.854058 0.854058| 121.348443 121.348443|
|
||
| 36| 125.022611 125.022611| -0.819932 -0.819932| 0.835927 0.835927| 124.337208 124.337208|
|
||
| 37| 164.763439 164.763439| -0.776877 -0.776877| 0.959159 0.959159| 164.018291 164.018291|
|
||
| 38| 164.763439 164.763439| -0.776877 -0.776877| 0.959159 0.959159| 164.018291 164.018291|
|
||
| 39| 164.763469 164.763469| -0.775472 -0.775472| 0.959114 0.959114| 164.019702 164.019702|
|
||
| 40| 164.763469 164.763469| -0.775472 -0.775472| 0.959114 0.959114| 164.019702 164.019702|
|
||
| 41| 164.763611 164.763611| -0.773778 -0.773778| 0.959012 0.959012| 164.021549 164.021549|
|
||
| 42| 164.763611 164.763611| -0.773778 -0.773778| 0.959012 0.959012| 164.021549 164.021549|
|
||
| 43| 164.773645 164.773645| -0.773266 -0.773266| 0.958580 0.958580| 164.032407 164.032407|
|
||
| 44| 165.625742 165.625742| -0.813816 -0.813816| 0.956999 0.956999| 164.846921 164.846921|
|
||
| 45| 165.625742 165.625742| -0.813816 -0.813816| 0.956999 0.956999| 164.846921 164.846921|
|
||
| 46| 165.625760 165.625760| -0.815233 -0.815233| 0.957047 0.957047| 164.845543 164.845543|
|
||
| 47| 165.625760 165.625760| -0.815233 -0.815233| 0.957047 0.957047| 164.845543 164.845543|
|
||
| 48| 165.625804 165.625804| -0.812222 -0.812222| 0.956784 0.956784| 164.848684 164.848684|
|
||
| 49| 165.625804 165.625804| -0.812222 -0.812222| 0.956784 0.956784| 164.848684 164.848684|
|
||
| 50| 165.635521 165.635521| -0.813215 -0.813215| 0.951563 0.951563| 164.861696 164.861696|
|
||
| 51| 220.977157 220.977157| -2.245206 -2.245206| 0.865689 0.865689| 219.033508 219.033508|
|
||
| 52| 220.977157 220.977157| -2.245206 -2.245206| 0.865689 0.865689| 219.033508 219.033508|
|
||
| 53| 220.977988 220.977988| -2.226305 -2.226305| 0.863003 0.863003| 219.056680 219.056680|
|
||
| 54| 220.977988 220.977988| -2.226305 -2.226305| 0.863003 0.863003| 219.056680 219.056680|
|
||
| 55| 221.078705 221.078705| -2.230799 -2.230799| 0.860982 0.860982| 219.158027 219.158027|
|
||
| 56| 222.177814 222.177814| -2.340235 -2.340235| 0.858849 0.858849| 220.167906 220.167906|
|
||
| 57| 222.177814 222.177814| -2.340235 -2.340235| 0.858849 0.858849| 220.167906 220.167906|
|
||
| 58| 222.178733 222.178733| -2.321929 -2.321929| 0.857408 0.857408| 220.187892 220.187892|
|
||
| 59| 222.178733 222.178733| -2.321929 -2.321929| 0.857408 0.857408| 220.187892 220.187892|
|
||
| 60| 222.306165 222.306165| -2.327794 -2.327794| 0.835215 0.835215| 220.361956 220.361956|
|
||
| 61| 262.147539 262.147539| -2.737433 -2.737433| 0.881750 0.881750| 259.733808 259.733808|
|
||
| 62| 263.749916 263.749916| -1.992629 -1.992629| 0.864234 0.864234| 262.027818 262.027818|
|
||
| 63| 263.923895 263.923895| -1.716288 -1.716288| 0.928419 0.928419| 262.330461 262.330461|
|
||
| 64| 263.923895 263.923895| -1.716288 -1.716288| 0.928419 0.928419| 262.330461 262.330461|
|
||
| 65| 264.245678 264.245678| -2.524372 -2.524372| 0.502649 0.502649| 262.976806 262.976806|
|
||
| 66| 265.165015 265.165015| -1.790410 -1.790410| 0.924776 0.924776| 263.509286 263.509286|
|
||
| 67| 265.165015 265.165015| -1.790410 -1.790410| 0.924776 0.924776| 263.509286 263.509286|
|
||
| 68| 266.430286 266.430286| -1.868051 -1.868051| 0.891522 0.891522| 264.764878 264.764878|
|
||
| 69| 604.363142 604.363142| -0.828046 -0.828046| 0.973370 0.973370| 603.557146 603.557146|
|
||
| 70| 616.987615 616.987615| -1.609403 -1.609403| 0.854359 0.854359| 615.612607 615.612607|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.580043 eV
|
||
UG0W0 LUMO energy: 0.530815 eV
|
||
UG0W0 HOMO-LUMO gap : 14.110858 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028317 au
|
||
RPA@UG0W0 correlation energy: -0.028361 au
|
||
GM@UG0W0 total energy : -1.054191 au
|
||
GM@UG0W0 correlation energy: -0.054235 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.351617 | 9.567983 |
|
||
| 2 | 0.352031 | 9.579238 |
|
||
| 3 | 0.484204 | 13.175856 |
|
||
| 4 | 0.485918 | 13.222505 |
|
||
| 5 | 0.577256 | 15.707925 |
|
||
| 6 | 0.589861 | 16.050939 |
|
||
| 7 | 0.604222 | 16.441722 |
|
||
| 8 | 0.604222 | 16.441722 |
|
||
| 9 | 0.612122 | 16.656694 |
|
||
| 10 | 0.612122 | 16.656694 |
|
||
| 11 | 0.695801 | 18.933697 |
|
||
| 12 | 0.697954 | 18.992303 |
|
||
| 13 | 0.865206 | 23.543446 |
|
||
| 14 | 0.865206 | 23.543446 |
|
||
| 15 | 0.865394 | 23.548582 |
|
||
| 16 | 0.865394 | 23.548582 |
|
||
| 17 | 0.895212 | 24.359957 |
|
||
| 18 | 0.897212 | 24.414392 |
|
||
| 19 | 1.244383 | 33.861382 |
|
||
| 20 | 1.244571 | 33.866491 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.498403 0.248405 0.058298
|
||
3 0.000000 0.000000 -0.287185 0.082475 0.026623
|
||
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 -0.000000 -0.000000 -1.162457 1.351306 0.520032
|
||
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 -1.302710 0.296352 -0.000000 1.784879 0.728376
|
||
10 0.296352 1.302710 -0.000000 1.784879 0.728376
|
||
11 -0.000000 0.000000 0.373232 0.139302 0.064618
|
||
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 0.003034 0.011179 -0.000000 0.000134 0.000077
|
||
14 -0.011179 0.003034 -0.000000 0.000134 0.000077
|
||
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 -0.179490 0.032217 0.019270
|
||
19 -0.000000 -0.000000 0.002721 0.000007 0.000006
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.567983 eV f = 0.0000 <S**2> = 0.2436
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698443
|
||
1B -> 2B = 0.698443
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.579238 eV f = 0.0583 <S**2> = 0.2601
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698860
|
||
1B -> 2B = -0.698860
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.175856 eV f = 0.0266 <S**2> = 0.9742
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697548
|
||
1B -> 3B = 0.697548
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.222505 eV f = 0.0000 <S**2> = 0.9764
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697286
|
||
1B -> 3B = -0.697286
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.707925 eV f = 0.5200 <S**2> = 0.9074
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.456539
|
||
1A -> 5A = 0.492549
|
||
1A -> 10A = 0.193996
|
||
1B -> 4B = 0.456539
|
||
1B -> 5B = -0.492549
|
||
1B -> 10B = -0.193996
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.050939 eV f = 0.0000 <S**2> = 0.8770
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.480796
|
||
1A -> 5A = -0.474549
|
||
1A -> 10A = -0.191867
|
||
1B -> 4B = 0.480796
|
||
1B -> 5B = -0.474549
|
||
1B -> 10B = -0.191867
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.441722 eV f = 0.0000 <S**2> = 1.0040
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.139643
|
||
1A -> 7A = 0.687491
|
||
1B -> 6B = -0.651534
|
||
1B -> 7B = -0.260093
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.441722 eV f = 0.0000 <S**2> = 1.0040
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.687491
|
||
1A -> 7A = -0.139643
|
||
1B -> 6B = 0.260093
|
||
1B -> 7B = -0.651534
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.656694 eV f = 0.7284 <S**2> = 0.9972
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.214997
|
||
1A -> 7A = -0.666633
|
||
1B -> 6B = -0.617562
|
||
1B -> 7B = -0.330515
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.656694 eV f = 0.7284 <S**2> = 0.9972
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.666633
|
||
1A -> 7A = 0.214997
|
||
1B -> 6B = 0.330515
|
||
1B -> 7B = -0.617562
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.933697 eV f = 0.0646 <S**2> = 0.9044
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.536112
|
||
1A -> 5A = -0.446987
|
||
1A -> 10A = -0.100811
|
||
1B -> 4B = 0.536112
|
||
1B -> 5B = 0.446987
|
||
1B -> 10B = 0.100811
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.992303 eV f = 0.0000 <S**2> = 0.8990
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.514718
|
||
1A -> 5A = 0.469519
|
||
1A -> 10A = 0.111008
|
||
1B -> 4B = 0.514718
|
||
1B -> 5B = 0.469519
|
||
1B -> 10B = 0.111008
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.543446 eV f = 0.0001 <S**2> = 1.0027
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.700651
|
||
1B -> 8B = -0.683695
|
||
1B -> 9B = -0.154206
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.543446 eV f = 0.0001 <S**2> = 1.0027
|
||
-------------------------------------------------------------
|
||
1A -> 9A = -0.700651
|
||
1B -> 8B = -0.154206
|
||
1B -> 9B = 0.683695
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.548582 eV f = 0.0000 <S**2> = 0.9961
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.701952
|
||
1B -> 8B = 0.681893
|
||
1B -> 9B = 0.166684
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.548582 eV f = 0.0000 <S**2> = 0.9961
|
||
-------------------------------------------------------------
|
||
1A -> 9A = -0.701952
|
||
1B -> 8B = 0.166684
|
||
1B -> 9B = -0.681893
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.359957 eV f = 0.0000 <S**2> = 1.0214
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.213833
|
||
1A -> 10A = 0.670195
|
||
1B -> 5B = -0.213833
|
||
1B -> 10B = 0.670195
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.414392 eV f = 0.0193 <S**2> = 0.9671
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.210757
|
||
1A -> 10A = 0.671227
|
||
1B -> 5B = 0.210757
|
||
1B -> 10B = -0.671227
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.861382 eV f = 0.0000 <S**2> = 1.0039
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.702991
|
||
1B -> 11B = -0.702991
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.866491 eV f = 0.0000 <S**2> = 0.9967
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.702661
|
||
1B -> 11B = 0.702661
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.145754
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9999559802
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.479 seconds
|
||
|
||
Total CPU time for QuAcK = 18.199 seconds
|
||
|