2687 lines
196 KiB
Plaintext
2687 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000117 seconds
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||
0
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Computed Electron repulsion integrals Integrals in parallel in 3.504846 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 4.0629111697
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------------------
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Nuclear repulsion energy = 0.2461289352
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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||
Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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||
Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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||
Exponents Contraction
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||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
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||
Exponents Contraction
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0.2920000000 1.0000000000
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||
d-type shell with K = 1
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||
Exponents Contraction
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2.0620000000 1.0000000000
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||
d-type shell with K = 1
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||
Exponents Contraction
|
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0.6620000000 1.0000000000
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||
f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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||
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
|
||
------------------
|
||
|
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------------------
|
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Number of basis functions 70
|
||
------------------
|
||
|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.121 seconds
|
||
|
||
|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9790583211 | -0.6462857559 | 1.000000 |
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||
| 2 | -0.9913262446 | -0.6406795747 | 0.020488 |
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||
| 3 | -0.9927968174 | -0.6379466447 | 0.007671 |
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||
| 4 | -0.9929867557 | -0.6368632578 | 0.002908 |
|
||
| 5 | -0.9930128095 | -0.6364474405 | 0.001119 |
|
||
| 6 | -0.9930165704 | -0.6362885808 | 0.000437 |
|
||
| 7 | -0.9930171399 | -0.6362278779 | 0.000173 |
|
||
| 8 | -0.9930172303 | -0.6362046613 | 0.000070 |
|
||
| 9 | -0.9930172453 | -0.6361957741 | 0.000029 |
|
||
| 10 | -0.9930172478 | -0.6361923695 | 0.000012 |
|
||
| 11 | -0.9930172483 | -0.6361910644 | 0.000005 |
|
||
| 12 | -0.9930172484 | -0.6361905639 | 0.000002 |
|
||
| 13 | -0.9930172484 | -0.6361903719 | 0.000001 |
|
||
| 14 | -0.9930172484 | -0.6361902981 | 0.000000 |
|
||
| 15 | -0.9930172484 | -0.6361902698 | 0.000000 |
|
||
| 16 | -0.9930172484 | -0.6361902590 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.4759650434 au
|
||
One-electron a energy: -1.4759650434 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0331583880 au
|
||
Kinetic a energy: 1.0331583880 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.5091234314 au
|
||
Potential a energy: -2.5091234314 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2368188598 au
|
||
Two-electron aa energy: 0.2368188598 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8730091188 au
|
||
Hartree aa energy: 0.8730091188 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6361902590 au
|
||
Exchange a energy: -0.6361902590 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2391461836 au
|
||
Nuclear repulsion: 0.2461289352 au
|
||
UHF energy: -0.9930172484 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.400518 eV
|
||
UHF LUMO a energy: 6.587975 eV
|
||
UHF HOMOa-LUMOa gap: 18.988493 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.481881 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.69155025 0.75276721 -0.08864740 0.05188932 0.00000000
|
||
2 0.00521598 -0.00224475 -0.16493304 0.19005867 0.00000000
|
||
3 0.00632238 0.00306902 1.88752480 -1.89306749 0.00000000
|
||
4 0.03424358 0.03688136 -1.25733078 1.90089688 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.24772128
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.43099566
|
||
7 0.00122869 -0.00000349 0.07058288 0.02866603 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.89390341
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.55524992
|
||
10 -0.00711780 -0.00346626 -0.25224104 -0.11211883 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.49719976
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.86504859
|
||
13 -0.00391024 -0.00567473 0.14646309 0.04945603 0.00000000
|
||
14 -0.00056933 0.00050377 -0.01878174 0.01611469 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00082647
|
||
17 -0.00056933 0.00050377 -0.01878174 0.01611469 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00143792
|
||
19 -0.00041352 0.00043744 -0.01561267 0.01553368 0.00000000
|
||
20 0.00035569 0.00088715 -0.19505186 0.19475664 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00560606
|
||
23 0.00035569 0.00088715 -0.19505186 0.19475664 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00975365
|
||
25 -0.00157145 -0.00006466 -0.20388207 0.19993543 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.36118031
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.28102739
|
||
28 0.00112113 0.00026699 0.04835192 0.02055625 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.16152474
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.16149712
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.62839636
|
||
33 0.00112113 0.00026699 0.04835192 0.02055625 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.28097933
|
||
35 0.00229684 0.00061708 0.10201572 0.04316451 0.00000000
|
||
36 -0.69155092 -0.75276677 -0.08864775 -0.05188914 0.00000000
|
||
37 0.00521597 0.00224475 -0.16493368 -0.19005809 0.00000000
|
||
38 0.00632226 -0.00306926 1.88753121 1.89306090 0.00000000
|
||
39 0.03424388 -0.03688110 -1.25733727 -1.90089253 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.24772125
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.43099562
|
||
42 -0.00122867 -0.00000341 -0.07058280 0.02866621 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.89390332
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.55524976
|
||
45 0.00711775 -0.00346654 0.25224074 -0.11211950 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.49719970
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.86504848
|
||
48 0.00391035 -0.00567448 -0.14646298 0.04945644 0.00000000
|
||
49 -0.00056933 -0.00050377 -0.01878179 -0.01611462 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00082647
|
||
52 -0.00056933 -0.00050377 -0.01878179 -0.01611462 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00143792
|
||
54 -0.00041352 -0.00043744 -0.01561272 -0.01553363 0.00000000
|
||
55 0.00035570 -0.00088713 -0.19505251 -0.19475595 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00560606
|
||
58 0.00035570 -0.00088713 -0.19505251 -0.19475595 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00975365
|
||
60 -0.00157144 0.00006468 -0.20388274 -0.19993472 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.36118027
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.28102736
|
||
63 -0.00112112 0.00026704 -0.04835187 0.02055638 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.16152473
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.16149710
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.62839629
|
||
68 -0.00112112 0.00026704 -0.04835187 0.02055638 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.28097930
|
||
70 -0.00229682 0.00061720 -0.10201561 0.04316478 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.12428460 0.00000000 0.00000000 -0.31715511
|
||
2 0.00000000 -0.03991911 0.00000000 0.00000000 -0.07900592
|
||
3 0.00000000 0.27734278 0.00000000 0.00000000 0.77560937
|
||
4 0.00000000 -0.18355552 0.00000000 0.00000000 -0.85377250
|
||
5 0.43099566 0.00000000 -0.12424852 0.50668081 0.00000000
|
||
6 0.24772128 0.00000000 0.50668081 0.12424852 0.00000000
|
||
7 0.00000000 -0.42457359 0.00000000 0.00000000 -0.62083453
|
||
8 -1.55524992 0.00000000 0.44847270 -1.82885492 0.00000000
|
||
9 -0.89390341 0.00000000 -1.82885492 -0.44847270 0.00000000
|
||
10 0.00000000 1.51254899 0.00000000 0.00000000 2.26696580
|
||
11 0.86504859 0.00000000 -0.26629217 1.08592953 0.00000000
|
||
12 0.49719976 0.00000000 1.08592953 0.26629217 0.00000000
|
||
13 0.00000000 -0.87543557 0.00000000 0.00000000 -1.56444333
|
||
14 0.00000000 0.00155845 0.00000000 0.00000000 -0.00701310
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00143792 0.00000000 -0.00060254 0.00245715 0.00000000
|
||
17 0.00000000 0.00155845 0.00000000 0.00000000 -0.00701310
|
||
18 -0.00082647 0.00000000 0.00245715 0.00060254 0.00000000
|
||
19 0.00000000 -0.00824142 0.00000000 0.00000000 -0.00584345
|
||
20 0.00000000 -0.03912808 0.00000000 0.00000000 -0.08544339
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00975365 0.00000000 0.00373836 -0.01524490 0.00000000
|
||
23 0.00000000 -0.03912808 0.00000000 0.00000000 -0.08544339
|
||
24 0.00560606 0.00000000 -0.01524490 -0.00373836 0.00000000
|
||
25 0.00000000 0.00007498 0.00000000 0.00000000 -0.06936471
|
||
26 0.62839636 0.00000000 -0.18018720 0.73479668 0.00000000
|
||
27 0.16152474 0.00000000 0.32861106 0.08058217 0.00000000
|
||
28 0.00000000 -0.27946248 0.00000000 0.00000000 -0.39405101
|
||
29 0.28102739 0.00000000 -0.08058217 0.32861106 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.28097933 0.00000000 -0.08054937 0.32847734 0.00000000
|
||
32 0.36118031 0.00000000 0.73479668 0.18018720 0.00000000
|
||
33 0.00000000 -0.27946248 0.00000000 0.00000000 -0.39405101
|
||
34 0.16149712 0.00000000 0.32847734 0.08054937 0.00000000
|
||
35 0.00000000 -0.61306409 0.00000000 0.00000000 -0.89548531
|
||
36 0.00000000 0.12428475 0.00000000 0.00000000 0.31715524
|
||
37 0.00000000 -0.03991917 0.00000000 0.00000000 0.07900601
|
||
38 0.00000000 0.27734310 0.00000000 0.00000000 -0.77560991
|
||
39 0.00000000 -0.18355571 0.00000000 0.00000000 0.85377260
|
||
40 0.43099562 0.00000000 0.12424854 -0.50668089 0.00000000
|
||
41 0.24772125 0.00000000 -0.50668089 -0.12424854 0.00000000
|
||
42 0.00000000 0.42457360 0.00000000 0.00000000 -0.62083454
|
||
43 -1.55524976 0.00000000 -0.44847277 1.82885520 0.00000000
|
||
44 -0.89390332 0.00000000 1.82885520 0.44847277 0.00000000
|
||
45 0.00000000 -1.51254902 0.00000000 0.00000000 2.26696586
|
||
46 0.86504848 0.00000000 0.26629220 -1.08592967 0.00000000
|
||
47 0.49719970 0.00000000 -1.08592967 -0.26629220 0.00000000
|
||
48 0.00000000 0.87543555 0.00000000 0.00000000 -1.56444336
|
||
49 0.00000000 0.00155845 0.00000000 0.00000000 0.00701310
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00143792 0.00000000 -0.00060254 0.00245715 0.00000000
|
||
52 0.00000000 0.00155845 0.00000000 0.00000000 0.00701310
|
||
53 0.00082647 0.00000000 0.00245715 0.00060254 0.00000000
|
||
54 0.00000000 -0.00824142 0.00000000 0.00000000 0.00584345
|
||
55 0.00000000 -0.03912812 0.00000000 0.00000000 0.08544346
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00975365 0.00000000 0.00373836 -0.01524489 0.00000000
|
||
58 0.00000000 -0.03912812 0.00000000 0.00000000 0.08544346
|
||
59 -0.00560606 0.00000000 -0.01524489 -0.00373836 0.00000000
|
||
60 0.00000000 0.00007495 0.00000000 0.00000000 0.06936478
|
||
61 0.62839629 0.00000000 0.18018723 -0.73479679 0.00000000
|
||
62 0.16152473 0.00000000 -0.32861111 -0.08058218 0.00000000
|
||
63 0.00000000 0.27946249 0.00000000 0.00000000 -0.39405102
|
||
64 0.28102736 0.00000000 0.08058218 -0.32861111 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.28097930 0.00000000 0.08054939 -0.32847739 0.00000000
|
||
67 0.36118027 0.00000000 -0.73479679 -0.18018723 0.00000000
|
||
68 0.00000000 0.27946249 0.00000000 0.00000000 -0.39405102
|
||
69 0.16149710 0.00000000 -0.32847739 -0.08054939 0.00000000
|
||
70 0.00000000 0.61306410 0.00000000 0.00000000 -0.89548534
|
||
11 12 13 14 15
|
||
1 2.02698975 -1.98113576 -0.53800773 0.00000000 0.00000000
|
||
2 0.87180568 -1.05242987 -0.04210225 0.00000000 0.00000000
|
||
3 -4.56495815 5.04597272 0.95844980 0.00000000 0.00000000
|
||
4 0.36774871 -0.65340782 -0.05751904 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.52930289 1.37633773
|
||
6 0.00000000 0.00000000 0.00000000 -1.37633773 -0.52930289
|
||
7 0.15526768 0.18969977 1.41602159 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 2.00961461 -5.22556830
|
||
9 0.00000000 0.00000000 0.00000000 5.22556830 2.00961461
|
||
10 -0.57816350 -0.71757025 -5.25077900 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.35779385 0.93036555
|
||
12 0.00000000 0.00000000 0.00000000 -0.93036555 -0.35779385
|
||
13 0.20948409 0.39518732 0.95085860 0.00000000 0.00000000
|
||
14 0.04085929 -0.04176705 -0.05923798 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.01006326 -0.02616733
|
||
17 0.04085929 -0.04176705 -0.05923798 0.00000000 0.00000000
|
||
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|
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15 0.00000000 0.00000000 0.00000000 -0.86422564 0.01735344
|
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16 0.74508384 -0.42568714 0.00000000 0.00000000 0.00000000
|
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17 0.00000000 0.00000000 -0.43266332 0.01502852 0.74844136
|
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18 0.42568714 0.74508384 0.00000000 0.00000000 0.00000000
|
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19 0.00000000 0.00000000 0.84103040 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.15015958 0.00727388 0.36224929
|
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21 0.00000000 0.00000000 0.00000000 0.41828946 -0.00839915
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22 -0.34655677 0.19799753 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 0.15015958 -0.00727388 -0.36224929
|
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24 -0.19799753 -0.34655677 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 -0.42576276 0.00000000 0.00000000
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26 0.05282948 -0.03018295 0.00000000 0.00000000 0.00000000
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27 0.01349823 0.02362606 0.00000000 0.00000000 0.00000000
|
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28 0.00000000 0.00000000 -0.09518071 -0.00004946 -0.00246303
|
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29 0.02362606 -0.01349823 0.00000000 0.00000000 0.00000000
|
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30 0.00000000 0.00000000 0.00000000 -0.00284407 0.00005711
|
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31 0.04688998 -0.02678955 0.00000000 0.00000000 0.00000000
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32 0.03018295 0.05282948 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 -0.09518071 0.00004946 0.00246303
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34 0.02678955 0.04688998 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 -0.12376308 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.63965265 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.18501682 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.49854169 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.13032835 0.00000000 0.00000000
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40 0.04500614 -0.02571326 0.00000000 0.00000000 0.00000000
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41 0.02571326 0.04500614 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.20677940 0.00000000 0.00000000
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43 -0.15544803 0.08881179 0.00000000 0.00000000 0.00000000
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44 -0.08881179 -0.15544803 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -0.44392405 0.00000000 0.00000000
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46 0.04174332 -0.02384912 0.00000000 0.00000000 0.00000000
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47 0.02384912 0.04174332 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.05534334 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.43266324 -0.01502844 -0.74843740
|
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50 0.00000000 0.00000000 0.00000000 -0.86422107 0.01735335
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51 -0.74508338 0.42568688 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.43266324 0.01502844 0.74843740
|
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53 -0.42568688 -0.74508338 0.00000000 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.84103024 0.00000000 0.00000000
|
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55 0.00000000 0.00000000 0.15015950 0.00727384 0.36224735
|
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56 0.00000000 0.00000000 0.00000000 0.41828721 -0.00839911
|
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57 0.34655653 -0.19799739 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.15015950 -0.00727384 -0.36224735
|
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59 0.19799739 0.34655653 0.00000000 0.00000000 0.00000000
|
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60 0.00000000 0.00000000 -0.42576266 0.00000000 0.00000000
|
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61 0.05282960 -0.03018302 0.00000000 0.00000000 0.00000000
|
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62 0.01349826 0.02362612 0.00000000 0.00000000 0.00000000
|
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63 0.00000000 0.00000000 0.09518067 0.00004946 0.00246306
|
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64 0.02362612 -0.01349826 0.00000000 0.00000000 0.00000000
|
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65 0.00000000 0.00000000 0.00000000 0.00284409 -0.00005711
|
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66 0.04689007 -0.02678960 0.00000000 0.00000000 0.00000000
|
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67 0.03018302 0.05282960 0.00000000 0.00000000 0.00000000
|
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68 0.00000000 0.00000000 0.09518067 -0.00004946 -0.00246306
|
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69 0.02678960 0.04689007 0.00000000 0.00000000 0.00000000
|
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70 0.00000000 0.00000000 0.12376289 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.04710725
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.19760182
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.53887908
|
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00940380
|
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5 0.00000000 0.00000000 -0.10886950 -0.02525077 0.00000000
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6 0.00000000 0.00000000 0.02525077 -0.10886950 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.31598074
|
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8 0.00000000 0.00000000 0.33382122 0.07742519 0.00000000
|
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9 0.00000000 0.00000000 -0.07742519 0.33382122 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.41035237
|
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11 0.00000000 0.00000000 -0.09192955 -0.02132178 0.00000000
|
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12 0.00000000 0.00000000 0.02132178 -0.09192955 0.00000000
|
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.52942189
|
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14 -0.00123374 -0.75023908 0.00000000 0.00000000 0.43916216
|
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15 0.86630148 -0.00142460 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 0.00000000 0.85289376 0.19781686 0.00000000
|
||
17 0.00123374 0.75023908 0.00000000 0.00000000 0.43916216
|
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18 0.00000000 0.00000000 -0.19781686 0.85289376 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.92921033
|
||
20 0.00060491 0.36784491 0.00000000 0.00000000 -0.42272790
|
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21 -0.42475071 0.00069849 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.44599968 -0.10344343 0.00000000
|
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23 -0.00060491 -0.36784491 0.00000000 0.00000000 -0.42272790
|
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24 0.00000000 0.00000000 0.10344343 -0.44599968 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.51035163
|
||
26 0.00000000 0.00000000 -0.11295704 -0.02619881 0.00000000
|
||
27 0.00000000 0.00000000 0.01171647 -0.05051592 0.00000000
|
||
28 0.00000504 0.00306403 0.00000000 0.00000000 0.20327019
|
||
29 0.00000000 0.00000000 -0.05051592 -0.01171647 0.00000000
|
||
30 -0.00353804 0.00000582 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.08854523 -0.02053684 0.00000000
|
||
32 0.00000000 0.00000000 0.02619881 -0.11295704 0.00000000
|
||
33 -0.00000504 -0.00306403 0.00000000 0.00000000 0.20327019
|
||
34 0.00000000 0.00000000 0.02053684 -0.08854523 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.70958368
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04710743
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.19760188
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.53887895
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.00940376
|
||
40 0.00000000 0.00000000 0.10886944 0.02525075 0.00000000
|
||
41 0.00000000 0.00000000 -0.02525075 0.10886944 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.31598070
|
||
43 0.00000000 0.00000000 -0.33382100 -0.07742514 0.00000000
|
||
44 0.00000000 0.00000000 0.07742514 -0.33382100 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.41035211
|
||
46 0.00000000 0.00000000 0.09192951 0.02132177 0.00000000
|
||
47 0.00000000 0.00000000 -0.02132177 0.09192951 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.52942187
|
||
49 0.00123375 0.75024304 0.00000000 0.00000000 -0.43916223
|
||
50 -0.86630604 0.00142461 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.85289427 0.19781697 0.00000000
|
||
52 -0.00123375 -0.75024304 0.00000000 0.00000000 -0.43916223
|
||
53 0.00000000 0.00000000 -0.19781697 0.85289427 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.92921048
|
||
55 -0.00060491 -0.36784682 0.00000000 0.00000000 0.42272792
|
||
56 0.42475292 -0.00069849 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.44599991 -0.10344348 0.00000000
|
||
58 0.00060491 0.36784682 0.00000000 0.00000000 0.42272792
|
||
59 0.00000000 0.00000000 0.10344348 -0.44599991 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.51035170
|
||
61 0.00000000 0.00000000 0.11295694 0.02619879 0.00000000
|
||
62 0.00000000 0.00000000 -0.01171646 0.05051588 0.00000000
|
||
63 0.00000504 0.00306401 0.00000000 0.00000000 0.20327013
|
||
64 0.00000000 0.00000000 0.05051588 0.01171646 0.00000000
|
||
65 -0.00353802 0.00000582 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.08854517 0.02053682 0.00000000
|
||
67 0.00000000 0.00000000 -0.02619879 0.11295694 0.00000000
|
||
68 -0.00000504 -0.00306401 0.00000000 0.00000000 0.20327013
|
||
69 0.00000000 0.00000000 -0.02053682 0.08854517 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.70958352
|
||
61 62 63 64 65
|
||
1 -8.19382311 -10.05794966 0.00000000 -0.00000000 6.90791058
|
||
2 1.92205708 2.12790352 0.00000000 0.00000000 -1.55174843
|
||
3 5.36844628 6.84938372 0.00000000 0.00000000 -4.59996413
|
||
4 2.19873642 2.55887804 0.00000000 0.00000000 -1.83721297
|
||
5 0.00000000 0.00000000 0.27165969 -0.90814364 0.00000000
|
||
6 0.00000000 0.00000000 0.90814364 0.27165969 0.00000000
|
||
7 0.63079806 -0.19291801 0.00000000 0.00000000 0.69429507
|
||
8 0.00000000 0.00000000 -1.81620597 6.07147822 0.00000000
|
||
9 0.00000000 0.00000000 -6.07147822 -1.81620597 0.00000000
|
||
10 -4.18496738 1.18052302 0.00000000 0.00000000 -4.70564741
|
||
11 0.00000000 0.00000000 0.12938816 -0.43253761 0.00000000
|
||
12 0.00000000 0.00000000 0.43253761 0.12938816 0.00000000
|
||
13 0.30512743 -0.05703257 0.00000000 0.00000000 0.35066909
|
||
14 0.33647442 0.45541232 0.00000000 0.00000000 -0.25638712
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00101922 -0.00340719 0.00000000
|
||
17 0.33647442 0.45541232 0.00000000 0.00000000 -0.25638712
|
||
18 0.00000000 0.00000000 0.00340719 0.00101922 0.00000000
|
||
19 0.22262011 0.39314865 0.00000000 0.00000000 -0.32063238
|
||
20 -0.55989132 -0.71644929 0.00000000 0.00000000 0.43970625
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00250325 0.00836821 0.00000000
|
||
23 -0.55989132 -0.71644929 0.00000000 0.00000000 0.43970625
|
||
24 0.00000000 0.00000000 -0.00836821 -0.00250325 0.00000000
|
||
25 -0.49933658 -0.63618384 0.00000000 0.00000000 0.49813259
|
||
26 0.00000000 0.00000000 1.02144345 -3.41463017 0.00000000
|
||
27 0.00000000 0.00000000 1.52706903 0.45680340 0.00000000
|
||
28 1.02348365 -0.29965341 0.00000000 0.00000000 1.17057478
|
||
29 0.00000000 0.00000000 0.45680340 -1.52706903 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.45626601 -1.52527256 0.00000000
|
||
32 0.00000000 0.00000000 3.41463017 1.02144345 0.00000000
|
||
33 1.02348365 -0.29965341 0.00000000 0.00000000 1.17057478
|
||
34 0.00000000 0.00000000 1.52527256 0.45626601 0.00000000
|
||
35 2.35473833 -0.64428577 0.00000000 0.00000000 2.66326182
|
||
36 -8.19380609 10.05792917 0.00000000 0.00000000 6.90796048
|
||
37 1.92205348 -2.12789907 0.00000000 0.00000000 -1.55175900
|
||
38 5.36843472 -6.84936992 0.00000000 -0.00000000 -4.59999806
|
||
39 2.19873205 -2.55887263 0.00000000 0.00000000 -1.83722571
|
||
40 0.00000000 0.00000000 0.27165888 -0.90814092 0.00000000
|
||
41 0.00000000 0.00000000 0.90814092 0.27165888 0.00000000
|
||
42 -0.63079795 -0.19291354 0.00000000 0.00000000 -0.69429566
|
||
43 0.00000000 -0.00000000 -1.81620076 6.07146081 0.00000000
|
||
44 0.00000000 0.00000000 -6.07146081 -1.81620076 0.00000000
|
||
45 4.18496688 1.18049294 0.00000000 0.00000000 4.70565128
|
||
46 0.00000000 0.00000000 0.12938775 -0.43253623 0.00000000
|
||
47 0.00000000 0.00000000 0.43253623 0.12938775 0.00000000
|
||
48 -0.30512730 -0.05703034 0.00000000 0.00000000 -0.35066919
|
||
49 0.33647367 -0.45541160 0.00000000 0.00000000 -0.25638936
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00101923 0.00340723 0.00000000
|
||
52 0.33647367 -0.45541160 0.00000000 0.00000000 -0.25638936
|
||
53 0.00000000 0.00000000 -0.00340723 -0.00101923 0.00000000
|
||
54 0.22261939 -0.39314743 0.00000000 0.00000000 -0.32063438
|
||
55 -0.55989013 0.71644804 0.00000000 0.00000000 0.43970979
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00250326 -0.00836827 0.00000000
|
||
58 -0.55989013 0.71644804 0.00000000 0.00000000 0.43970979
|
||
59 0.00000000 0.00000000 0.00836827 0.00250326 0.00000000
|
||
60 -0.49933547 0.63618220 0.00000000 0.00000000 0.49813576
|
||
61 0.00000000 0.00000000 1.02144056 -3.41462048 0.00000000
|
||
62 0.00000000 0.00000000 1.52706470 0.45680210 0.00000000
|
||
63 -1.02348354 -0.29964596 0.00000000 0.00000000 -1.17057577
|
||
64 0.00000000 0.00000000 0.45680210 -1.52706470 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.45626471 -1.52526822 0.00000000
|
||
67 0.00000000 0.00000000 3.41462048 1.02144056 0.00000000
|
||
68 -1.02348354 -0.29964596 0.00000000 0.00000000 -1.17057577
|
||
69 0.00000000 0.00000000 1.52526822 0.45626471 0.00000000
|
||
70 -2.35473807 -0.64426877 0.00000000 0.00000000 -2.66326395
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.36912882 53.73891918 -55.23692918
|
||
2 0.00000000 0.00000000 0.23190682 -26.07343122 26.64023238
|
||
3 0.00000000 0.00000000 0.83212043 -31.62748835 32.84245189
|
||
4 0.00000000 0.00000000 0.51363964 -15.17754407 15.37799095
|
||
5 0.32605930 0.97543405 0.00000000 0.00000000 0.00000000
|
||
6 -0.97543405 0.32605930 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.29441539 0.02378717 0.10310081
|
||
8 -2.09860123 -6.27814366 0.00000000 0.00000000 0.00000000
|
||
9 6.27814366 -2.09860123 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.47892115 -0.11280103 -0.40779698
|
||
11 0.16621474 0.49724550 0.00000000 0.00000000 0.00000000
|
||
12 -0.49724550 0.16621474 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.70929046 0.03108465 0.11876361
|
||
14 0.00000000 0.00000000 0.06834320 3.48006496 -3.55624529
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00559897 -0.01674978 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.06834320 3.48006496 -3.55624529
|
||
18 0.01674978 -0.00559897 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.16422887 3.50871908 -3.55840493
|
||
20 0.00000000 0.00000000 -0.05898552 3.25184333 -3.40358045
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00678921 0.02031049 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.05898552 3.25184333 -3.40358045
|
||
24 -0.02031049 0.00678921 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.10539587 3.25096199 -3.34502361
|
||
26 1.16793372 3.49397283 0.00000000 0.00000000 0.00000000
|
||
27 -1.56255215 0.52231584 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.84559076 0.04825939 0.09955854
|
||
29 0.52231584 1.56255215 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.52431455 1.56853146 0.00000000 0.00000000 0.00000000
|
||
32 -3.49397283 1.16793372 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.84559076 0.04825939 0.09955854
|
||
34 -1.56853146 0.52431455 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.04102680 0.06046159 0.19370163
|
||
36 0.00000000 0.00000000 1.36912970 53.73891269 55.23693548
|
||
37 0.00000000 0.00000000 -0.23190702 -26.07342809 -26.64023544
|
||
38 0.00000000 0.00000000 -0.83212097 -31.62748449 -32.84245560
|
||
39 0.00000000 0.00000000 -0.51363988 -15.17754226 -15.37799273
|
||
40 -0.32606011 -0.97543648 0.00000000 0.00000000 0.00000000
|
||
41 0.97543648 -0.32606011 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.29441574 -0.02378718 0.10310081
|
||
43 2.09860670 6.27816001 0.00000000 0.00000000 0.00000000
|
||
44 -6.27816001 2.09860670 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.47892360 0.11280105 -0.40779698
|
||
46 -0.16621513 -0.49724666 0.00000000 0.00000000 0.00000000
|
||
47 0.49724666 -0.16621513 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.70929064 -0.03108466 0.11876360
|
||
49 0.00000000 0.00000000 -0.06834325 3.48006454 3.55624570
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00559897 -0.01674978 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.06834325 3.48006454 3.55624570
|
||
53 0.01674978 -0.00559897 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.16422887 3.50871866 3.55840534
|
||
55 0.00000000 0.00000000 0.05898558 3.25184293 3.40358083
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00678920 0.02031047 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.05898558 3.25184293 3.40358083
|
||
59 -0.02031047 0.00678920 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.10539590 3.25096159 3.34502400
|
||
61 -1.16793680 -3.49398203 0.00000000 0.00000000 0.00000000
|
||
62 1.56255627 -0.52231721 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.84559137 -0.04825940 0.09955854
|
||
64 -0.52231721 -1.56255627 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.52431592 -1.56853557 0.00000000 0.00000000 0.00000000
|
||
67 3.49398203 -1.16793680 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.84559137 -0.04825940 0.09955854
|
||
69 1.56853557 -0.52431592 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.04102819 -0.06046161 0.19370163
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.50385494 0.54634626 0.06062304 -0.08601551 0.00000000
|
||
2 0.00214129 0.03187453 0.24211038 0.27874103 0.00000000
|
||
3 -0.47825891 -0.67089468 -2.15417862 -2.16859506 0.00000000
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56 0.42263332 0.00066965 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.43946432 -0.12025189 0.00000000
|
||
58 -0.00057994 0.36601120 0.00000000 0.00000000 0.42147791
|
||
59 0.00000000 0.00000000 0.12025189 -0.43946432 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.50759145
|
||
61 0.00000000 0.00000000 0.11233546 0.03073868 0.00000000
|
||
62 0.00000000 0.00000000 -0.01374675 0.05023795 0.00000000
|
||
63 -0.00000487 0.00307257 0.00000000 0.00000000 0.20107667
|
||
64 0.00000000 0.00000000 0.05023795 0.01374675 0.00000000
|
||
65 -0.00354790 -0.00000562 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.08756481 0.02396061 0.00000000
|
||
67 0.00000000 0.00000000 -0.03073868 0.11233546 0.00000000
|
||
68 0.00000487 -0.00307257 0.00000000 0.00000000 0.20107667
|
||
69 0.00000000 0.00000000 -0.02396061 0.08756481 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.70286575
|
||
61 62 63 64 65
|
||
1 7.37944573 0.00000000 -0.00000000 -10.02738212 -7.75698842
|
||
2 -1.73525361 0.00000000 0.00000000 2.11760392 1.74770978
|
||
3 -4.81687697 0.00000000 0.00000000 6.81372759 5.14476047
|
||
4 -1.98369552 0.00000000 0.00000000 2.55238348 2.06708194
|
||
5 0.00000000 0.28175581 0.89150985 -0.00000000 0.00000000
|
||
6 0.00000000 0.89150985 -0.28175581 0.00000000 0.00000000
|
||
7 -0.69336589 0.00000000 0.00000000 -0.20762842 -0.61226413
|
||
8 0.00000000 -1.89815034 -6.00597994 0.00000000 0.00000000
|
||
9 0.00000000 -6.00597994 1.89815034 -0.00000000 0.00000000
|
||
10 4.64675223 0.00000000 0.00000000 1.27249709 4.19239603
|
||
11 0.00000000 0.13504508 0.42729915 0.00000000 0.00000000
|
||
12 0.00000000 0.42729915 -0.13504508 0.00000000 0.00000000
|
||
13 -0.33916892 0.00000000 0.00000000 -0.06630692 -0.31268824
|
||
14 -0.30652879 0.00000000 0.00000000 0.45516482 0.29256588
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00107855 0.00341266 0.00000000 0.00000000
|
||
17 -0.30652879 0.00000000 0.00000000 0.45516482 0.29256588
|
||
18 0.00000000 0.00341266 -0.00107855 0.00000000 0.00000000
|
||
19 -0.18776246 0.00000000 0.00000000 0.39285532 0.34385599
|
||
20 0.50309705 0.00000000 0.00000000 -0.70783706 -0.49331201
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00261711 -0.00828084 0.00000000 0.00000000
|
||
23 0.50309705 0.00000000 0.00000000 -0.70783706 -0.49331201
|
||
24 0.00000000 -0.00828084 0.00261711 0.00000000 0.00000000
|
||
25 0.43738910 0.00000000 0.00000000 -0.62825602 -0.54444139
|
||
26 0.00000000 1.06819252 3.37989184 -0.00000000 0.00000000
|
||
27 0.00000000 1.51153358 -0.47771022 0.00000000 0.00000000
|
||
28 -1.13943732 0.00000000 0.00000000 -0.32239767 -1.04547826
|
||
29 0.00000000 0.47771022 1.51153358 -0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.47715054 1.50976268 -0.00000000 0.00000000
|
||
32 0.00000000 3.37989184 -1.06819252 0.00000000 0.00000000
|
||
33 -1.13943732 0.00000000 0.00000000 -0.32239767 -1.04547826
|
||
34 0.00000000 1.50976268 -0.47715054 0.00000000 0.00000000
|
||
35 -2.61785269 0.00000000 -0.00000000 -0.69435372 -2.37581856
|
||
36 7.37942804 0.00000000 0.00000000 10.02729909 -7.75711234
|
||
37 -1.73524987 0.00000000 -0.00000000 -2.11758534 1.74773597
|
||
38 -4.81686498 0.00000000 -0.00000000 -6.81367236 5.14484462
|
||
39 -1.98369095 0.00000000 -0.00000000 -2.55236139 2.06711353
|
||
40 0.00000000 0.28175475 0.89150649 -0.00000000 0.00000000
|
||
41 0.00000000 0.89150649 -0.28175475 0.00000000 0.00000000
|
||
42 0.69336564 0.00000000 0.00000000 -0.20761968 0.61226633
|
||
43 0.00000000 -1.89814349 -6.00595826 0.00000000 0.00000000
|
||
44 0.00000000 -6.00595826 1.89814349 -0.00000000 0.00000000
|
||
45 -4.64675091 0.00000000 0.00000000 1.27243755 -4.19240979
|
||
46 0.00000000 0.13504453 0.42729743 0.00000000 0.00000000
|
||
47 0.00000000 0.42729743 -0.13504453 0.00000000 0.00000000
|
||
48 0.33916871 0.00000000 0.00000000 -0.06630249 0.31268888
|
||
49 -0.30652801 0.00000000 0.00000000 -0.45516174 0.29257149
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00107856 -0.00341270 0.00000000 0.00000000
|
||
52 -0.30652801 0.00000000 0.00000000 -0.45516174 0.29257149
|
||
53 0.00000000 -0.00341270 0.00107856 0.00000000 0.00000000
|
||
54 -0.18776169 0.00000000 0.00000000 -0.39285140 0.34386089
|
||
55 0.50309582 0.00000000 0.00000000 0.70783183 -0.49332073
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00261713 0.00828091 0.00000000 0.00000000
|
||
58 0.50309582 0.00000000 0.00000000 0.70783183 -0.49332073
|
||
59 0.00000000 0.00828091 -0.00261713 0.00000000 0.00000000
|
||
60 0.43738795 0.00000000 0.00000000 0.62825005 -0.54444917
|
||
61 0.00000000 1.06818871 3.37987977 -0.00000000 0.00000000
|
||
62 0.00000000 1.51152818 -0.47770851 0.00000000 0.00000000
|
||
63 1.13943701 0.00000000 0.00000000 -0.32238286 1.04548176
|
||
64 0.00000000 0.47770851 1.51152818 -0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.47714882 1.50975727 -0.00000000 0.00000000
|
||
67 0.00000000 3.37987977 -1.06818871 0.00000000 0.00000000
|
||
68 1.13943701 0.00000000 0.00000000 -0.32238286 1.04548176
|
||
69 0.00000000 1.50975727 -0.47714882 0.00000000 0.00000000
|
||
70 2.61785199 0.00000000 0.00000000 -0.69432001 2.37582609
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.49992499 53.74075616 -55.23897873
|
||
2 0.00000000 0.00000000 0.25841705 -26.07364182 26.64049592
|
||
3 0.00000000 0.00000000 0.91948409 -31.62784892 32.84296669
|
||
4 0.00000000 0.00000000 0.54614481 -15.17819268 15.37872161
|
||
5 0.33073534 0.95963759 0.00000000 0.00000000 0.00000000
|
||
6 -0.95963759 0.33073534 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.27730632 0.02369306 0.10316164
|
||
8 -2.14379426 -6.22027741 0.00000000 0.00000000 0.00000000
|
||
9 6.22027741 -2.14379426 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.41925957 -0.11251853 -0.40807956
|
||
11 0.16955598 0.49197129 0.00000000 0.00000000 0.00000000
|
||
12 -0.49197129 0.16955598 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.70327655 0.03104306 0.11879676
|
||
14 0.00000000 0.00000000 0.07463261 3.47996500 -3.55614033
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00567458 -0.01646494 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.07463261 3.47996500 -3.55614033
|
||
18 0.01646494 -0.00567458 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.16955507 3.50863347 -3.55828365
|
||
20 0.00000000 0.00000000 -0.06739680 3.25160626 -3.40335593
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00689159 0.01999615 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.06739680 3.25160626 -3.40335593
|
||
24 -0.01999615 0.00689159 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.11276345 3.25071882 -3.34482946
|
||
26 1.19383643 3.46394891 0.00000000 0.00000000 0.00000000
|
||
27 -1.54912504 0.53389988 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.83178609 0.04820237 0.09962454
|
||
29 0.53389988 1.54912504 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.53593053 1.55501703 0.00000000 0.00000000 0.00000000
|
||
32 -3.46394891 1.19383643 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.83178609 0.04820237 0.09962454
|
||
34 -1.55501703 0.53593053 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.01113336 0.06033875 0.19383884
|
||
36 0.00000000 0.00000000 1.49992642 53.74074925 55.23898544
|
||
37 0.00000000 0.00000000 -0.25841738 -26.07363848 -26.64049918
|
||
38 0.00000000 0.00000000 -0.91948498 -31.62784481 -32.84297064
|
||
39 0.00000000 0.00000000 -0.54614521 -15.17819075 -15.37872350
|
||
40 -0.33073637 -0.95964060 0.00000000 0.00000000 0.00000000
|
||
41 0.95964060 -0.33073637 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.27730676 -0.02369307 0.10316164
|
||
43 2.14380128 6.22029779 0.00000000 0.00000000 0.00000000
|
||
44 -6.22029779 2.14380128 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.41926265 0.11251856 -0.40807957
|
||
46 -0.16955648 -0.49197274 0.00000000 0.00000000 0.00000000
|
||
47 0.49197274 -0.16955648 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.70327678 -0.03104308 0.11879675
|
||
49 0.00000000 0.00000000 -0.07463269 3.47996456 3.55614076
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00567458 -0.01646494 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.07463269 3.47996456 3.55614076
|
||
53 0.01646494 -0.00567458 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.16955508 3.50863303 3.55828409
|
||
55 0.00000000 0.00000000 0.06739690 3.25160583 3.40335633
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00689159 0.01999613 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.06739690 3.25160583 3.40335633
|
||
59 -0.01999613 0.00689159 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.11276350 3.25071840 3.34482986
|
||
61 -1.19384038 -3.46396038 0.00000000 0.00000000 0.00000000
|
||
62 1.54913018 -0.53390165 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.83178685 -0.04820237 0.09962454
|
||
64 -0.53390165 -1.54913018 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.53593230 -1.55502215 0.00000000 0.00000000 0.00000000
|
||
67 3.46396038 -1.19384038 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.83178685 -0.04820237 0.09962454
|
||
69 1.55502215 -0.53593230 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.01113510 -0.06033876 0.19383884
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.54661668
|
||
2 -0.45571064
|
||
3 0.24210361
|
||
4 0.25853017
|
||
5 0.42059934
|
||
6 0.42059934
|
||
7 0.43825341
|
||
8 0.54765504
|
||
9 0.54765504
|
||
10 0.78586596
|
||
11 1.10125816
|
||
12 1.17561039
|
||
13 1.74196968
|
||
14 1.79797918
|
||
15 1.79797918
|
||
16 1.84687229
|
||
17 1.84687229
|
||
18 1.94067932
|
||
19 1.96794450
|
||
20 1.96794450
|
||
21 2.05113000
|
||
22 2.05113000
|
||
23 2.05830678
|
||
24 2.08483752
|
||
25 2.08483752
|
||
26 2.24825906
|
||
27 2.24825906
|
||
28 2.75349827
|
||
29 3.07108761
|
||
30 3.09300879
|
||
31 4.30616992
|
||
32 4.40951675
|
||
33 4.40951675
|
||
34 4.47791624
|
||
35 4.47791624
|
||
36 4.75469969
|
||
37 6.02956841
|
||
38 6.03690195
|
||
39 6.03690195
|
||
40 6.05266860
|
||
41 6.05266860
|
||
42 6.05634309
|
||
43 6.05634309
|
||
44 6.05666373
|
||
45 6.05666373
|
||
46 6.05903238
|
||
47 6.05903238
|
||
48 6.08528637
|
||
49 6.08528637
|
||
50 6.17585534
|
||
51 8.04871374
|
||
52 8.04871374
|
||
53 8.04904198
|
||
54 8.11233560
|
||
55 8.11233560
|
||
56 8.13522854
|
||
57 8.13522854
|
||
58 8.24230609
|
||
59 8.24230609
|
||
60 8.65962783
|
||
61 9.60517674
|
||
62 9.67064178
|
||
63 9.68650095
|
||
64 9.68650095
|
||
65 9.69158892
|
||
66 9.73117999
|
||
67 9.73117999
|
||
68 9.92814616
|
||
69 22.19589694
|
||
70 23.01244305
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.01770881
|
||
2 0.09946314
|
||
3 0.33675433
|
||
4 0.37320881
|
||
5 0.48815086
|
||
6 0.48815086
|
||
7 0.53321743
|
||
8 0.61543487
|
||
9 0.61543487
|
||
10 0.84855473
|
||
11 1.20893834
|
||
12 1.26207542
|
||
13 1.79215022
|
||
14 1.86914790
|
||
15 1.86914790
|
||
16 1.91509471
|
||
17 1.91509471
|
||
18 2.01343863
|
||
19 2.01496313
|
||
20 2.01496313
|
||
21 2.09660471
|
||
22 2.09660471
|
||
23 2.11833539
|
||
24 2.13011465
|
||
25 2.13011465
|
||
26 2.29330505
|
||
27 2.29330505
|
||
28 2.79612764
|
||
29 3.14690041
|
||
30 3.16837393
|
||
31 4.35682469
|
||
32 4.45891702
|
||
33 4.45891702
|
||
34 4.52660188
|
||
35 4.52660188
|
||
36 4.80122525
|
||
37 6.06244299
|
||
38 6.06955323
|
||
39 6.06955323
|
||
40 6.08500702
|
||
41 6.08500702
|
||
42 6.08859173
|
||
43 6.08859173
|
||
44 6.08890531
|
||
45 6.08890531
|
||
46 6.09124067
|
||
47 6.09124067
|
||
48 6.11733928
|
||
49 6.11733928
|
||
50 6.20822920
|
||
51 8.09439007
|
||
52 8.09439007
|
||
53 8.09480689
|
||
54 8.15748549
|
||
55 8.15748549
|
||
56 8.18018898
|
||
57 8.18018898
|
||
58 8.28652433
|
||
59 8.28652433
|
||
60 8.70112273
|
||
61 9.65970935
|
||
62 9.73067643
|
||
63 9.73067643
|
||
64 9.73304659
|
||
65 9.74496062
|
||
66 9.77487520
|
||
67 9.77487520
|
||
68 9.97051824
|
||
69 22.20833454
|
||
70 23.02504155
|
||
|
||
Total CPU time for UHF = 1.269 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.121 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 | 0.714274 | 19.436384 |
|
||
| 2 | 0.732619 | 19.935580 |
|
||
| 3 | 0.818598 | 22.275178 |
|
||
| 4 | 0.826954 | 22.502555 |
|
||
| 5 | 0.898510 | 24.449713 |
|
||
| 6 | 0.898510 | 24.449713 |
|
||
| 7 | 0.933083 | 25.390486 |
|
||
| 8 | 0.983374 | 26.758968 |
|
||
| 9 | 0.983374 | 26.758968 |
|
||
| 10 | 1.027919 | 27.971096 |
|
||
| 11 | 1.063319 | 28.934396 |
|
||
| 12 | 1.063319 | 28.934396 |
|
||
| 13 | 1.125389 | 30.623387 |
|
||
| 14 | 1.125389 | 30.623387 |
|
||
| 15 | 1.280097 | 34.833219 |
|
||
| 16 | 1.358597 | 36.969296 |
|
||
| 17 | 1.596101 | 43.432121 |
|
||
| 18 | 1.641024 | 44.654531 |
|
||
| 19 | 1.716097 | 46.697370 |
|
||
| 20 | 1.763525 | 47.987966 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.874197 0.481881| 0.124055 -0.870425| 0.960755 0.979983| -14.755011 -0.371120|
|
||
| 2| -12.400518 2.706530| 0.001961 -0.776898| 0.964707 0.981789| -12.398627 1.943780|
|
||
| 3| 6.587975 9.163552| -0.155367 -0.856581| 0.994281 0.973896| 6.433497 8.329331|
|
||
| 4| 7.034964 10.155529| -0.136626 -1.099907| 0.994797 0.966129| 6.899049 9.092878|
|
||
| 5| 11.445091 13.283262| -0.323602 -0.606791| 0.989380 0.978602| 11.124926 12.689455|
|
||
| 6| 11.445091 13.283262| -0.323602 -0.606791| 0.989380 0.978602| 11.124926 12.689455|
|
||
| 7| 11.925483 14.509585| -0.429663 -0.823855| 0.986138 0.970774| 11.501775 13.709808|
|
||
| 8| 14.902453 16.746836| -0.352636 -0.666386| 0.988550 0.972266| 14.553855 16.098932|
|
||
| 9| 14.902453 16.746836| -0.352636 -0.666386| 0.988550 0.972266| 14.553855 16.098932|
|
||
| 10| 21.384502 23.090350| -0.487785 -0.383518| 0.980334 0.317974| 20.906310 22.968401|
|
||
| 11| 29.966761 32.896888| -0.432777 0.886288| 0.466487 0.112177| 29.764876 32.996309|
|
||
| 12| 31.989988 34.342821| -0.606276 -1.350136| 0.763640 0.241117| 31.527011 34.017281|
|
||
| 13| 47.401409 48.766891| 0.526987 -0.310242| 0.419924 0.272084| 47.622704 48.682479|
|
||
| 14| 48.925506 50.862105| -0.749165 -0.902081| 0.933339 0.915993| 48.226281 50.035806|
|
||
| 15| 48.925506 50.862105| -0.749165 -0.902081| 0.933339 0.915993| 48.226281 50.035806|
|
||
| 16| 50.255955 52.112382| -1.143531 -0.080004| 0.271077 0.187005| 49.945969 52.097420|
|
||
| 17| 50.255955 52.112382| -1.143531 -0.080004| 0.271077 0.187005| 49.945969 52.097420|
|
||
| 18| 52.808574 54.788456| -1.230518 -1.418355| 0.802531 0.799178| 51.821046 53.654938|
|
||
| 19| 53.550497 54.829939| 0.017708 0.088177| 0.730582 0.602353| 53.563435 54.883053|
|
||
| 20| 53.550497 54.829939| 0.017708 0.088177| 0.730582 0.602353| 53.563435 54.883053|
|
||
| 21| 55.814090 57.051520| -0.552192 -0.650798| 0.951458 0.946298| 55.288702 56.435671|
|
||
| 22| 55.814090 57.051520| -0.552192 -0.650798| 0.951458 0.946298| 55.288702 56.435671|
|
||
| 23| 56.009380 57.642842| -1.002724 -1.005419| 0.764875 0.822266| 55.242422 56.816121|
|
||
| 24| 56.731319 57.963372| -0.586291 -0.688482| 0.950414 0.944968| 56.174100 57.312778|
|
||
| 25| 56.731319 57.963372| -0.586291 -0.688482| 0.950414 0.944968| 56.174100 57.312778|
|
||
| 26| 61.178245 62.404009| -0.372979 -1.303341| 0.305463 0.519536| 61.064314 61.726877|
|
||
| 27| 61.178245 62.404009| -0.372979 -1.303341| 0.305463 0.519536| 61.064314 61.726877|
|
||
| 28| 74.926504 76.086509| -2.654339 -2.029739| 0.158235 0.276263| 74.506496 75.525768|
|
||
| 29| 83.568550 85.631522| 0.152156 0.397565| 0.429465 0.500449| 83.633896 85.830483|
|
||
| 30| 84.165056 86.215846| 0.139450 0.133612| 0.401621 0.554806| 84.221062 86.289975|
|
||
| 31| 117.176852 118.555238| -0.856741 -0.905748| 0.616464 0.624133| 116.648702 117.989931|
|
||
| 32| 119.989062 121.333312| -0.584486 -0.619729| 0.866052 0.829029| 119.482867 120.819539|
|
||
| 33| 119.989062 121.333312| -0.584486 -0.619729| 0.866052 0.829029| 119.482867 120.819539|
|
||
| 34| 121.850307 123.175111| -0.735796 -0.825233| 0.686817 0.779869| 121.344951 122.531538|
|
||
| 35| 121.850307 123.175111| -0.735796 -0.825233| 0.686817 0.779869| 121.344951 122.531538|
|
||
| 36| 129.381969 130.647994| -1.083552 -1.862952| 0.878877 0.216960| 128.429660 130.243808|
|
||
| 37| 164.072914 164.967476| -0.641450 -0.641808| 0.914082 0.864765| 163.486576 164.412463|
|
||
| 38| 164.272469 165.160956| -0.719576 -0.752592| 0.948163 0.953132| 163.590194 164.443636|
|
||
| 39| 164.272469 165.160956| -0.719576 -0.752592| 0.948163 0.953132| 163.590194 164.443636|
|
||
| 40| 164.701502 165.581475| -0.783388 -0.822598| 0.959025 0.956807| 163.950213 164.794408|
|
||
| 41| 164.701502 165.581475| -0.783388 -0.822598| 0.959025 0.956807| 163.950213 164.794408|
|
||
| 42| 164.801490 165.679020| -0.783079 -0.822920| 0.959829 0.957598| 164.049868 164.890993|
|
||
| 43| 164.801490 165.679020| -0.783079 -0.822920| 0.959829 0.957598| 164.049868 164.890993|
|
||
| 44| 164.810215 165.687553| -0.783094 -0.822925| 0.959796 0.957565| 164.058605 164.899549|
|
||
| 45| 164.810215 165.687553| -0.783094 -0.822925| 0.959796 0.957565| 164.058605 164.899549|
|
||
| 46| 164.874669 165.751101| -0.790396 -0.829548| 0.958470 0.956241| 164.117098 164.957854|
|
||
| 47| 164.874669 165.751101| -0.790396 -0.829548| 0.958470 0.956241| 164.117098 164.957854|
|
||
| 48| 165.589077 166.461281| -0.788201 -0.824660| 0.952029 0.949984| 164.838686 165.677867|
|
||
| 49| 165.589077 166.461281| -0.788201 -0.824660| 0.952029 0.949984| 164.838686 165.677867|
|
||
| 50| 168.053584 168.934521| -0.841845 -0.870968| 0.934288 0.926853| 167.267059 168.127262|
|
||
| 51| 219.016657 220.259573| -1.899534 -1.981367| 0.881298 0.872189| 217.342602 218.531447|
|
||
| 52| 219.016657 220.259573| -1.899534 -1.981367| 0.881298 0.872189| 217.342602 218.531447|
|
||
| 53| 219.025588 220.270915| -1.596450 -1.677168| 0.838163 0.836650| 217.687503 218.867713|
|
||
| 54| 220.747896 221.976487| -2.180155 -2.277099| 0.869414 0.862277| 218.852439 220.012996|
|
||
| 55| 220.747896 221.976487| -2.180155 -2.277099| 0.869414 0.862277| 218.852439 220.012996|
|
||
| 56| 221.370844 222.594280| -2.264059 -2.366316| 0.858240 0.849805| 219.427739 220.583372|
|
||
| 57| 221.370844 222.594280| -2.264059 -2.366316| 0.858240 0.849805| 219.427739 220.583372|
|
||
| 58| 224.284573 225.487812| -3.068204 -2.272746| 0.349095 0.250980| 223.213479 224.917399|
|
||
| 59| 224.284573 225.487812| -3.068204 -2.272746| 0.349095 0.250980| 223.213479 224.917399|
|
||
| 60| 235.640476 236.769609| -2.123003 -2.465438| 0.465994 0.383339| 234.651168 235.824512|
|
||
| 61| 261.370172 262.854080| -2.052138 -2.076211| 0.756620 0.809701| 259.817484 261.172970|
|
||
| 62| 263.151566 264.785192| -2.750898 -1.730609| 0.812559 0.907579| 260.916299 263.214528|
|
||
| 63| 263.583117 264.785192| -1.660825 -1.730609| 0.916591 0.907579| 262.060819 263.214528|
|
||
| 64| 263.583117 264.849688| -1.660825 -2.840903| 0.916591 0.710477| 262.060819 262.831293|
|
||
| 65| 263.721567 265.173885| -2.150879 -2.354168| 0.785170 0.829386| 262.032761 263.221371|
|
||
| 66| 264.798895 265.987902| -1.629584 -1.718105| 0.630275 0.691923| 263.771810 264.799107|
|
||
| 67| 264.798895 265.987902| -1.629584 -1.718105| 0.630275 0.691923| 263.771810 264.799107|
|
||
| 68| 270.158618 271.311621| -2.054065 -2.171467| 0.620941 0.585183| 268.883164 270.040915|
|
||
| 69| 603.981120 604.319564| -0.803278 -0.805945| 0.974506 0.974303| 603.198321 603.534329|
|
||
| 70| 626.200471 626.543294| -8.044998 -8.138812| 0.044288 0.043408| 625.844172 626.190005|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.371120 eV
|
||
UG0W0 HOMO-LUMO gap : -0.371120 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.021901 au
|
||
RPA@UG0W0 correlation energy: -0.028884 au
|
||
GM@UG0W0 total energy : -1.048263 au
|
||
GM@UG0W0 correlation energy: -0.055246 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.003282 | 0.089306 |
|
||
| 2 | 0.024787 | 0.674481 |
|
||
| 3 | 0.299487 | 8.149464 |
|
||
| 4 | 0.326032 | 8.871771 |
|
||
| 5 | 0.440815 | 11.995192 |
|
||
| 6 | 0.448091 | 12.193173 |
|
||
| 7 | 0.559508 | 15.224995 |
|
||
| 8 | 0.559508 | 15.224995 |
|
||
| 9 | 0.598957 | 16.298456 |
|
||
| 10 | 0.598957 | 16.298456 |
|
||
| 11 | 0.608796 | 16.566179 |
|
||
| 12 | 0.614062 | 16.709487 |
|
||
| 13 | 0.637376 | 17.343896 |
|
||
| 14 | 0.685562 | 18.655088 |
|
||
| 15 | 0.805339 | 21.914402 |
|
||
| 16 | 0.805339 | 21.914402 |
|
||
| 17 | 0.851212 | 23.162647 |
|
||
| 18 | 0.851212 | 23.162647 |
|
||
| 19 | 0.998331 | 27.165963 |
|
||
| 20 | 1.075794 | 29.273848 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.089306 eV f = 0.0000 <S**2> = 0.0074
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.423815
|
||
1A -> 4B = -0.244993
|
||
2A -> 1B = -0.823107
|
||
2A -> 3B = 0.267810
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.674481 eV f = 0.0000 <S**2> = 1.9964
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.668197
|
||
1A -> 3B = -0.243392
|
||
2A -> 2B = -0.617442
|
||
2A -> 4B = 0.318942
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.149464 eV f = 0.0000 <S**2> = 0.1646
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.678540
|
||
1A -> 7B = 0.142279
|
||
2A -> 2B = 0.707856
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.871771 eV f = 0.0000 <S**2> = 0.1977
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.771563
|
||
1A -> 4B = 0.254534
|
||
2A -> 1B = -0.534824
|
||
2A -> 3B = -0.126769
|
||
2A -> 7B = -0.184572
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.995192 eV f = 0.0000 <S**2> = 0.9632
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.369792
|
||
1A -> 4B = 0.366692
|
||
2A -> 1B = -0.188452
|
||
2A -> 3B = -0.817179
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.193173 eV f = 0.0000 <S**2> = 0.9883
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.283212
|
||
1A -> 3B = -0.519685
|
||
2A -> 2B = 0.296393
|
||
2A -> 4B = 0.735694
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.224995 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.369519
|
||
2A -> 5B = 0.926153
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.224995 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.369519
|
||
2A -> 6B = 0.926153
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.298456 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.760518
|
||
1A -> 6B = -0.174054
|
||
2A -> 8B = -0.592336
|
||
2A -> 9B = 0.188018
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.298456 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.174054
|
||
1A -> 6B = 0.760518
|
||
2A -> 8B = -0.188018
|
||
2A -> 9B = -0.592336
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.566179 eV f = 0.0000 <S**2> = 0.9884
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.276512
|
||
1A -> 4B = -0.302958
|
||
1A -> 10B = -0.157913
|
||
2A -> 3B = -0.143389
|
||
2A -> 7B = 0.882309
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.709487 eV f = 0.0000 <S**2> = 0.9415
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.109581
|
||
1A -> 3B = -0.777817
|
||
1A -> 7B = 0.247768
|
||
2A -> 2B = -0.120576
|
||
2A -> 4B = -0.550469
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.343896 eV f = 0.0000 <S**2> = 0.8587
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.106441
|
||
1A -> 4B = -0.791000
|
||
1A -> 10B = 0.130287
|
||
2A -> 3B = -0.463577
|
||
2A -> 7B = -0.358835
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.655088 eV f = 0.0000 <S**2> = 0.9231
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.216900
|
||
1A -> 7B = 0.907868
|
||
2A -> 2B = -0.121727
|
||
2A -> 4B = 0.162343
|
||
2A -> 10B = -0.284631
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.914402 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.610257
|
||
1A -> 6B = 0.129417
|
||
2A -> 8B = -0.747826
|
||
2A -> 9B = 0.224257
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.914402 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.129417
|
||
1A -> 6B = -0.610257
|
||
2A -> 8B = -0.224257
|
||
2A -> 9B = -0.747826
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.162647 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.875911
|
||
1A -> 9B = 0.299868
|
||
2A -> 5B = 0.362876
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.162647 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.299868
|
||
1A -> 9B = 0.875911
|
||
2A -> 6B = 0.362876
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.165963 eV f = 0.0000 <S**2> = 0.9988
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.282249
|
||
1A -> 11B = 0.115475
|
||
2A -> 10B = 0.945219
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 29.273848 eV f = 0.0000 <S**2> = 0.9986
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.100084
|
||
1A -> 10B = 0.958486
|
||
2A -> 7B = 0.188527
|
||
2A -> 11B = 0.166933
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9930172484
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.495 seconds
|
||
|
||
Total CPU time for QuAcK = 18.008 seconds
|
||
|