2680 lines
195 KiB
Plaintext
2680 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.321354 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 5.6691783764
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------------------
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Nuclear repulsion energy = 0.1763924036
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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
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||
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
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||
0.0898900000 0.2961330000
|
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s-type shell with K = 1
|
||
Exponents Contraction
|
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0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
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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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.991 seconds
|
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|
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|
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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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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9904609629 | -0.6251132445 | 1.000000 |
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||
| 2 | -0.9982273659 | -0.6266879001 | 0.017461 |
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||
| 3 | -0.9991403891 | -0.6268198965 | 0.007095 |
|
||
| 4 | -0.9992656514 | -0.6268473633 | 0.002839 |
|
||
| 5 | -0.9992839182 | -0.6268581720 | 0.001128 |
|
||
| 6 | -0.9992866482 | -0.6268627644 | 0.000447 |
|
||
| 7 | -0.9992870612 | -0.6268646615 | 0.000177 |
|
||
| 8 | -0.9992871242 | -0.6268654266 | 0.000070 |
|
||
| 9 | -0.9992871339 | -0.6268657311 | 0.000028 |
|
||
| 10 | -0.9992871354 | -0.6268658514 | 0.000011 |
|
||
| 11 | -0.9992871356 | -0.6268658988 | 0.000004 |
|
||
| 12 | -0.9992871356 | -0.6268659174 | 0.000002 |
|
||
| 13 | -0.9992871356 | -0.6268659247 | 0.000001 |
|
||
| 14 | -0.9992871357 | -0.6268659276 | 0.000000 |
|
||
| 15 | -0.9992871357 | -0.6268659287 | 0.000000 |
|
||
| 16 | -0.9992871357 | -0.6268659291 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3511383859 au
|
||
One-electron a energy: -1.3511383859 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0046402296 au
|
||
Kinetic a energy: 1.0046402296 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3557786154 au
|
||
Potential a energy: -2.3557786154 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1754588467 au
|
||
Two-electron aa energy: 0.1754588467 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8023247758 au
|
||
Hartree aa energy: 0.8023247758 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6268659291 au
|
||
Exchange a energy: -0.6268659291 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1756795392 au
|
||
Nuclear repulsion: 0.1763924036 au
|
||
UHF energy: -0.9992871357 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.263168 eV
|
||
UHF LUMO a energy: 6.471434 eV
|
||
UHF HOMOa-LUMOa gap: 19.734602 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.749641 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 -0.70112435 0.72994901 -0.01630386 0.08070557 -0.15247268
|
||
2 0.00389155 -0.00299806 -0.15906942 0.18388028 -0.06803664
|
||
3 0.00528578 -0.00434671 1.76697197 -1.92911847 0.55068320
|
||
4 0.00831412 0.00481298 -1.26857510 1.64189210 -0.24595391
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00048663 -0.00017148 0.00881292 -0.02752449 0.51427475
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00117849 -0.00003506 -0.03715825 0.09272764 -1.86154913
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00196050 -0.00181863 -0.00328241 -0.07302887 1.02315796
|
||
14 -0.00052279 0.00047868 -0.01605420 0.01781134 -0.00325797
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00052279 0.00047868 -0.01605420 0.01781134 -0.00325797
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00043705 0.00053903 -0.01848087 0.01512412 -0.00954007
|
||
20 -0.00026555 0.00088578 -0.19381150 0.19561585 -0.07975180
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00026555 0.00088578 -0.19381150 0.19561585 -0.07975180
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00084834 0.00038303 -0.18461236 0.20548198 -0.05096476
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00023014 -0.00001699 0.00578310 -0.01803889 0.33392069
|
||
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 -0.00023014 -0.00001699 0.00578310 -0.01803889 0.33392069
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00062596 -0.00013649 0.01415894 -0.03888289 0.74948351
|
||
36 -0.70112393 -0.72994948 -0.01630388 -0.08070556 -0.15247265
|
||
37 0.00389154 0.00299805 -0.15906933 -0.18388034 -0.06803671
|
||
38 0.00528580 0.00434670 1.76697106 1.92911923 0.55068379
|
||
39 0.00831415 -0.00481291 -1.26857433 -1.64189266 -0.24595435
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00048661 -0.00017152 -0.00881289 -0.02752438 -0.51427470
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00117843 -0.00003492 0.03715816 0.09272725 1.86154893
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00196042 -0.00181874 0.00328247 -0.07302864 -1.02315782
|
||
49 -0.00052279 -0.00047868 -0.01605419 -0.01781135 -0.00325797
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00052279 -0.00047868 -0.01605419 -0.01781135 -0.00325797
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00043705 -0.00053903 -0.01848087 -0.01512413 -0.00954008
|
||
55 -0.00026555 -0.00088578 -0.19381140 -0.19561593 -0.07975187
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00026555 -0.00088578 -0.19381140 -0.19561593 -0.07975187
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00084834 -0.00038303 -0.18461226 -0.20548206 -0.05096483
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00023013 -0.00001701 -0.00578309 -0.01803882 -0.33392066
|
||
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 0.00023013 -0.00001701 -0.00578309 -0.01803882 -0.33392066
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00062593 -0.00013655 -0.01415891 -0.03888273 -0.74948343
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.05841212
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08304061
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.66829535
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.59006141
|
||
5 0.52283693 0.09836839 -0.32400057 0.38160602 0.00000000
|
||
6 -0.09836839 0.52283693 -0.38160602 -0.32400057 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.46102625
|
||
8 -1.88849200 -0.35530758 1.16877532 -1.37657687 0.00000000
|
||
9 0.35530758 -1.88849200 1.37657687 1.16877532 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.65646083
|
||
11 1.04328427 0.19628720 -0.68299264 0.80442481 0.00000000
|
||
12 -0.19628720 1.04328427 -0.80442481 -0.68299264 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.10033773
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00142173
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00106392 -0.00020017 -0.00069082 0.00081365 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00142173
|
||
18 0.00020017 -0.00106392 -0.00081365 -0.00069082 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00997817
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08227743
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00469424 0.00088319 0.00304601 -0.00358757 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08227743
|
||
24 -0.00088319 0.00469424 0.00358757 0.00304601 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04062983
|
||
26 0.76188933 0.14334456 -0.47078958 0.55449326 0.00000000
|
||
27 -0.06410563 0.34072726 -0.24797693 -0.21054350 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.29837723
|
||
29 0.34072726 0.06410563 -0.21054350 0.24797693 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.34113566 0.06418247 -0.21027811 0.24766435 0.00000000
|
||
32 -0.14334456 0.76188933 -0.55449326 -0.47078958 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.29837723
|
||
34 -0.06418247 0.34113566 -0.24766435 -0.21027811 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.66433501
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.05841209
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08304057
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.66829508
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.59006134
|
||
40 0.52283648 0.09836831 0.32400090 -0.38160640 0.00000000
|
||
41 -0.09836831 0.52283648 0.38160640 0.32400090 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.46102634
|
||
43 -1.88849038 -0.35530727 -1.16877650 1.37657827 0.00000000
|
||
44 0.35530727 -1.88849038 -1.37657827 -1.16877650 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.65646115
|
||
46 1.04328331 0.19628702 0.68299328 -0.80442557 0.00000000
|
||
47 -0.19628702 1.04328331 0.80442557 0.68299328 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.10033788
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00142173
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00106392 0.00020017 -0.00069082 0.00081365 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00142173
|
||
53 -0.00020017 0.00106392 -0.00081365 -0.00069082 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00997817
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08227739
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00469425 -0.00088319 0.00304601 -0.00358757 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08227739
|
||
59 0.00088319 -0.00469425 0.00358757 0.00304601 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04062980
|
||
61 0.76188867 0.14334443 0.47079005 -0.55449383 0.00000000
|
||
62 -0.06410558 0.34072697 0.24797718 0.21054371 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.29837729
|
||
64 0.34072697 0.06410558 0.21054371 -0.24797718 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.34113537 0.06418242 0.21027832 -0.24766460 0.00000000
|
||
67 -0.14334443 0.76188867 0.55449383 0.47079005 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.29837729
|
||
69 -0.06418242 0.34113537 0.24766460 0.21027832 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.66433514
|
||
11 12 13 14 15
|
||
1 2.10025175 -2.01744037 0.10478652 0.00000000 0.00000000
|
||
2 0.90693681 -0.96209580 0.09638901 0.00000000 0.00000000
|
||
3 -4.86205895 4.82512833 -0.27198139 0.00000000 0.00000000
|
||
4 0.44330897 -0.66325416 -0.00503232 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.76868258 1.38291523
|
||
6 0.00000000 0.00000000 0.00000000 1.38291523 0.76868258
|
||
7 -0.07366036 -0.04875025 1.44891597 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 2.91593234 -5.24597196
|
||
9 0.00000000 0.00000000 0.00000000 -5.24597196 -2.91593234
|
||
10 0.28028166 0.18283181 -5.50613796 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.54558074 0.98153898
|
||
12 0.00000000 0.00000000 0.00000000 0.98153898 0.54558074
|
||
13 -0.03795824 -0.09784394 0.97197920 0.00000000 0.00000000
|
||
14 0.04254777 -0.04245839 0.01294325 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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12 0.00000000 -0.00939596 -0.00026509 0.00000000 0.00000000
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14 0.42328199 0.00000000 0.00000000 0.00304926 0.74953639
|
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23 -0.22086595 0.00000000 0.00000000 0.00148553 0.36515644
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27 0.00000000 -0.00528817 -0.00014920 0.00000000 0.00000000
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|
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29 0.00000000 0.00014920 -0.00528817 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00002547 -0.00000010
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31 0.00000000 0.00015057 -0.00533683 0.00000000 0.00000000
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32 0.00000000 -0.01182472 -0.00033362 0.00000000 0.00000000
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33 -0.02419835 0.00000000 0.00000000 0.00000009 0.00002205
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34 0.00000000 -0.00533683 -0.00015057 0.00000000 0.00000000
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35 -0.05372084 0.00000000 0.00000000 0.00000000 0.00000000
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36 -0.41496407 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.16782344 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.21228068 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.11686349 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00045902 -0.01626963 0.00000000 0.00000000
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41 0.00000000 -0.01626963 -0.00045902 0.00000000 0.00000000
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42 0.07037556 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 -0.00101967 0.03614127 0.00000000 0.00000000
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44 0.00000000 0.03614127 0.00101967 0.00000000 0.00000000
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45 -0.15998611 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00026510 -0.00939614 0.00000000 0.00000000
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47 0.00000000 -0.00939614 -0.00026510 0.00000000 0.00000000
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48 0.03976753 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.42328106 0.00000000 0.00000000 0.00304824 0.74928647
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50 0.00000000 0.00000000 0.00000000 -0.86520149 0.00351980
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51 0.00000000 -0.02440080 0.86486065 0.00000000 0.00000000
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52 0.42328106 0.00000000 0.00000000 -0.00304824 -0.74928647
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53 0.00000000 0.86486065 0.02440080 0.00000000 0.00000000
|
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54 -0.87335833 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.22086553 0.00000000 0.00000000 -0.00148503 -0.36503466
|
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56 0.00000000 0.00000000 0.00000000 0.42150572 -0.00171476
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57 0.00000000 0.01187683 -0.42096171 0.00000000 0.00000000
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58 -0.22086553 0.00000000 0.00000000 0.00148503 0.36503466
|
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59 0.00000000 -0.42096171 -0.01187683 0.00000000 0.00000000
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60 0.40927577 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00033362 -0.01182492 0.00000000 0.00000000
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62 0.00000000 -0.00528827 -0.00014920 0.00000000 0.00000000
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63 0.02419846 0.00000000 0.00000000 0.00000009 0.00002205
|
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64 0.00000000 0.00014920 -0.00528827 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00002546 0.00000010
|
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66 0.00000000 0.00015057 -0.00533692 0.00000000 0.00000000
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67 0.00000000 -0.01182492 -0.00033362 0.00000000 0.00000000
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68 0.02419846 0.00000000 0.00000000 -0.00000009 -0.00002205
|
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69 0.00000000 -0.00533692 -0.00015057 0.00000000 0.00000000
|
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70 0.05372109 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.37586943
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.13660560
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.25430963
|
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.05232176
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5 0.00000000 0.00000000 -0.00214922 -0.01787331 0.00000000
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6 0.00000000 0.00000000 -0.01787331 0.00214922 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.15340456
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8 0.00000000 0.00000000 0.00484113 0.04025984 0.00000000
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9 0.00000000 0.00000000 0.04025984 -0.00484113 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.37615071
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11 0.00000000 0.00000000 -0.00123682 -0.01028561 0.00000000
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12 0.00000000 0.00000000 -0.01028561 0.00123682 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.10048133
|
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14 0.01310747 0.74919032 0.00000000 0.00000000 0.44143064
|
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15 0.86509046 -0.01513521 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.10332728 0.85929043 0.00000000
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17 -0.01310747 -0.74919032 0.00000000 0.00000000 0.44143064
|
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18 0.00000000 0.00000000 0.85929043 -0.10332728 0.00000000
|
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.85763563
|
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20 -0.00638637 -0.36502877 0.00000000 0.00000000 -0.19778930
|
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21 -0.42149892 0.00737434 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.05040124 -0.41914682 0.00000000
|
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23 0.00638637 0.36502877 0.00000000 0.00000000 -0.19778930
|
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24 0.00000000 0.00000000 -0.41914682 0.05040124 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.44609396
|
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26 0.00000000 0.00000000 -0.00160255 -0.01332714 0.00000000
|
||
27 0.00000000 0.00000000 -0.00596008 0.00071668 0.00000000
|
||
28 -0.00000059 -0.00003400 0.00000000 0.00000000 0.05709151
|
||
29 0.00000000 0.00000000 -0.00071668 -0.00596008 0.00000000
|
||
30 -0.00003926 0.00000069 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00074628 -0.00620620 0.00000000
|
||
32 0.00000000 0.00000000 -0.01332714 0.00160255 0.00000000
|
||
33 0.00000059 0.00003400 0.00000000 0.00000000 0.05709151
|
||
34 0.00000000 0.00000000 -0.00620620 0.00074628 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.13393398
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.37586853
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.13660524
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.25430916
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.05232150
|
||
40 0.00000000 0.00000000 0.00214918 0.01787304 0.00000000
|
||
41 0.00000000 0.00000000 0.01787304 -0.00214918 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.15340444
|
||
43 0.00000000 0.00000000 -0.00484107 -0.04025928 0.00000000
|
||
44 0.00000000 0.00000000 -0.04025928 0.00484107 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.37615049
|
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46 0.00000000 0.00000000 0.00123680 0.01028545 0.00000000
|
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47 0.00000000 0.00000000 0.01028545 -0.00123680 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.10048126
|
||
49 -0.01311185 -0.74944020 0.00000000 0.00000000 -0.44143153
|
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50 -0.86537900 0.01514026 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 0.10332910 0.85930555 0.00000000
|
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52 0.01311185 0.74944020 0.00000000 0.00000000 -0.44143153
|
||
53 0.00000000 0.00000000 0.85930555 -0.10332910 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.85763747
|
||
55 0.00638850 0.36515051 0.00000000 0.00000000 0.19778977
|
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56 0.42163949 -0.00737680 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.05040212 -0.41915418 0.00000000
|
||
58 -0.00638850 -0.36515051 0.00000000 0.00000000 0.19778977
|
||
59 0.00000000 0.00000000 -0.41915418 0.05040212 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.44609482
|
||
61 0.00000000 0.00000000 0.00160253 0.01332697 0.00000000
|
||
62 0.00000000 0.00000000 0.00596000 -0.00071667 0.00000000
|
||
63 -0.00000060 -0.00003401 0.00000000 0.00000000 0.05709148
|
||
64 0.00000000 0.00000000 0.00071667 0.00596000 0.00000000
|
||
65 -0.00003927 0.00000069 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00074627 0.00620613 0.00000000
|
||
67 0.00000000 0.00000000 0.01332697 -0.00160253 0.00000000
|
||
68 0.00000060 0.00003401 0.00000000 0.00000000 0.05709148
|
||
69 0.00000000 0.00000000 0.00620613 -0.00074627 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.13393393
|
||
61 62 63 64 65
|
||
1 10.60519594 -10.36159276 0.00000000 0.00000000 1.13518741
|
||
2 -2.45242705 2.26904033 0.00000000 0.00000000 -0.24784556
|
||
3 -6.94524713 6.94659921 0.00000000 0.00000000 -0.79067826
|
||
4 -2.83716310 2.68937161 0.00000000 0.00000000 -0.30324090
|
||
5 0.00000000 0.00000000 -0.67004022 -0.67319431 0.00000000
|
||
6 0.00000000 0.00000000 0.67319431 -0.67004022 0.00000000
|
||
7 -0.06230195 0.01543085 0.00000000 0.00000000 0.94001072
|
||
8 0.00000000 0.00000000 4.47560967 4.49667775 0.00000000
|
||
9 0.00000000 0.00000000 -4.49667775 4.47560967 0.00000000
|
||
10 0.53027154 -0.06216572 0.00000000 0.00000000 -6.28672081
|
||
11 0.00000000 0.00000000 -0.32487048 -0.32639974 0.00000000
|
||
12 0.00000000 0.00000000 0.32639974 -0.32487048 0.00000000
|
||
13 -0.02969160 -0.00111771 0.00000000 0.00000000 0.43704484
|
||
14 -0.39534971 0.43943303 0.00000000 0.00000000 -0.05435762
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00436604 -0.00438659 0.00000000
|
||
17 -0.39534971 0.43943303 0.00000000 0.00000000 -0.05435762
|
||
18 0.00000000 0.00000000 0.00438659 -0.00436604 0.00000000
|
||
19 -0.42564650 0.41697913 0.00000000 0.00000000 -0.01809532
|
||
20 0.67101992 -0.70425612 0.00000000 0.00000000 0.09532438
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00361308 0.00363009 0.00000000
|
||
23 0.67101992 -0.70425612 0.00000000 0.00000000 0.09532438
|
||
24 0.00000000 0.00000000 -0.00363009 0.00361308 0.00000000
|
||
25 0.69408719 -0.68822308 0.00000000 0.00000000 0.06376080
|
||
26 0.00000000 0.00000000 -2.51633978 -2.52818497 0.00000000
|
||
27 0.00000000 0.00000000 1.13063869 -1.12534136 0.00000000
|
||
28 -0.14303839 0.01098355 0.00000000 0.00000000 1.58639638
|
||
29 0.00000000 0.00000000 -1.12534136 -1.13063869 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.12436306 -1.12965579 0.00000000
|
||
32 0.00000000 0.00000000 2.52818497 -2.51633978 0.00000000
|
||
33 -0.14303839 0.01098355 0.00000000 0.00000000 1.58639638
|
||
34 0.00000000 0.00000000 1.12965579 -1.12436306 0.00000000
|
||
35 -0.30985121 0.03341868 0.00000000 0.00000000 3.53763772
|
||
36 10.60517856 10.36161017 0.00000000 0.00000000 1.13519117
|
||
37 -2.45242325 -2.26904436 0.00000000 0.00000000 -0.24784641
|
||
38 -6.94523546 -6.94661058 0.00000000 0.00000000 -0.79068066
|
||
39 -2.83715859 -2.68937627 0.00000000 0.00000000 -0.30324202
|
||
40 0.00000000 0.00000000 -0.67003771 -0.67319178 0.00000000
|
||
41 0.00000000 0.00000000 0.67319178 -0.67003771 0.00000000
|
||
42 0.06230192 0.01543129 0.00000000 0.00000000 -0.94000895
|
||
43 0.00000000 0.00000000 4.47559327 4.49666128 0.00000000
|
||
44 0.00000000 0.00000000 -4.49666128 4.47559327 0.00000000
|
||
45 -0.53027142 -0.06216888 0.00000000 0.00000000 6.28671006
|
||
46 0.00000000 0.00000000 -0.32486924 -0.32639850 0.00000000
|
||
47 0.00000000 0.00000000 0.32639850 -0.32486924 0.00000000
|
||
48 0.02969160 -0.00111750 0.00000000 0.00000000 -0.43704390
|
||
49 -0.39534897 -0.43943367 0.00000000 0.00000000 -0.05435782
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00436606 0.00438661 0.00000000
|
||
52 -0.39534897 -0.43943367 0.00000000 0.00000000 -0.05435782
|
||
53 0.00000000 0.00000000 -0.00438661 0.00436606 0.00000000
|
||
54 -0.42564580 -0.41697983 0.00000000 0.00000000 -0.01809539
|
||
55 0.67101874 0.70425721 0.00000000 0.00000000 0.09532466
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00361310 -0.00363010 0.00000000
|
||
58 0.67101874 0.70425721 0.00000000 0.00000000 0.09532466
|
||
59 0.00000000 0.00000000 0.00363010 -0.00361310 0.00000000
|
||
60 0.69408603 0.68822422 0.00000000 0.00000000 0.06376098
|
||
61 0.00000000 0.00000000 -2.51633062 -2.52817577 0.00000000
|
||
62 0.00000000 0.00000000 1.13063458 -1.12533726 0.00000000
|
||
63 0.14303837 0.01098436 0.00000000 0.00000000 -1.58639375
|
||
64 0.00000000 0.00000000 -1.12533726 -1.13063458 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.12435896 -1.12965167 0.00000000
|
||
67 0.00000000 0.00000000 2.52817577 -2.51633062 0.00000000
|
||
68 0.14303837 0.01098436 0.00000000 0.00000000 -1.58639375
|
||
69 0.00000000 0.00000000 1.12965167 -1.12435896 0.00000000
|
||
70 0.30985114 0.03342047 0.00000000 0.00000000 -3.53763182
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.03167081 53.75968041 54.67509327
|
||
2 0.00000000 0.00000000 0.03889753 -26.12124211 -26.42025839
|
||
3 0.00000000 0.00000000 -0.05443488 -31.56551142 -32.40616250
|
||
4 0.00000000 0.00000000 0.09886739 -15.18305994 -15.26092378
|
||
5 -0.68210312 0.72935635 0.00000000 0.00000000 0.00000000
|
||
6 -0.72935635 -0.68210312 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.15932632 0.05892061 -0.01128820
|
||
8 4.44950971 -4.75775305 0.00000000 0.00000000 0.00000000
|
||
9 4.75775305 4.44950971 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.07611034 -0.21194850 0.03330880
|
||
11 -0.33652447 0.35983747 0.00000000 0.00000000 0.00000000
|
||
12 -0.35983747 -0.33652447 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.62179567 0.03091681 0.01100723
|
||
14 0.00000000 0.00000000 0.01839321 3.50127815 3.52399467
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00451428 -0.00482701 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.01839321 3.50127815 3.52399467
|
||
18 0.00482701 0.00451428 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.05446296 3.48165923 3.54103151
|
||
20 0.00000000 0.00000000 -0.01928850 3.21089567 3.35083804
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00374907 0.00400879 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01928850 3.21089567 3.35083804
|
||
24 -0.00400879 -0.00374907 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.04415739 3.23772882 3.32911028
|
||
26 -2.48678552 2.65905958 0.00000000 0.00000000 0.00000000
|
||
27 -1.18916759 -1.11212429 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.73174691 0.03747520 -0.00188191
|
||
29 -1.11212429 1.18916759 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.11313037 1.19024336 0.00000000 0.00000000 0.00000000
|
||
32 -2.65905958 -2.48678552 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.73174691 0.03747520 -0.00188191
|
||
34 -1.19024336 -1.11313037 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.88931040 0.09640195 -0.01675867
|
||
36 0.00000000 0.00000000 0.03166913 53.75967253 -54.67510102
|
||
37 0.00000000 0.00000000 -0.03889718 -26.12123831 26.42026215
|
||
38 0.00000000 0.00000000 0.05443604 -31.56550675 32.40616704
|
||
39 0.00000000 0.00000000 -0.09886694 -15.18305774 15.26092597
|
||
40 0.68210542 -0.72935882 0.00000000 0.00000000 0.00000000
|
||
41 0.72935882 0.68210542 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.15932773 -0.05892062 -0.01128818
|
||
43 -4.44952513 4.75776954 0.00000000 0.00000000 0.00000000
|
||
44 -4.75776954 -4.44952513 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -0.00000000 -7.07611982 0.21194852 0.03330876
|
||
46 0.33652559 -0.35983867 0.00000000 0.00000000 0.00000000
|
||
47 0.35983867 0.33652559 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.62179633 -0.03091681 0.01100723
|
||
49 0.00000000 0.00000000 -0.01839313 3.50127765 -3.52399517
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00451426 -0.00482699 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.01839313 3.50127765 -3.52399517
|
||
53 0.00482699 0.00451426 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.05446299 3.48165872 -3.54103201
|
||
55 0.00000000 0.00000000 0.01928836 3.21089518 -3.35083851
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00374906 0.00400878 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01928836 3.21089518 -3.35083851
|
||
59 -0.00400878 -0.00374906 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.04415748 3.23772834 -3.32911074
|
||
61 2.48679420 -2.65906885 0.00000000 0.00000000 0.00000000
|
||
62 1.18917174 1.11212817 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.73174930 -0.03747520 -0.00188190
|
||
64 1.11212817 -1.18917174 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.11313424 -1.19024751 0.00000000 0.00000000 0.00000000
|
||
67 2.65906885 2.48679420 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.73174930 -0.03747520 -0.00188190
|
||
69 1.19024751 1.11313424 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.88931574 -0.09640196 -0.01675865
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
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16 17 18 19 20
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55 -0.00178648 0.36341766 0.00000000 0.00000000 -0.19713562
|
||
56 0.41963856 0.00206285 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.05039782 -0.41706526 0.00000000
|
||
58 0.00178648 -0.36341766 0.00000000 0.00000000 -0.19713562
|
||
59 0.00000000 0.00000000 -0.41706526 0.05039782 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.44361937
|
||
61 0.00000000 0.00000000 0.00163488 0.01352935 0.00000000
|
||
62 0.00000000 0.00000000 0.00605051 -0.00073114 0.00000000
|
||
63 0.00000019 -0.00003800 0.00000000 0.00000000 -0.05762610
|
||
64 0.00000000 0.00000000 0.00073114 0.00605051 0.00000000
|
||
65 -0.00004387 -0.00000022 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00076115 0.00629889 0.00000000
|
||
67 0.00000000 0.00000000 0.01352935 -0.00163488 0.00000000
|
||
68 -0.00000019 0.00003800 0.00000000 0.00000000 -0.05762610
|
||
69 0.00000000 0.00000000 0.00629889 -0.00076115 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.13506182
|
||
61 62 63 64 65
|
||
1 -10.56188146 10.35040157 0.00000000 0.00000000 -1.41061038
|
||
2 2.43799497 -2.26180017 0.00000000 0.00000000 0.31102066
|
||
3 6.90153474 -6.92389464 -0.00000000 -0.00000000 0.96884070
|
||
4 2.82808687 -2.68965297 0.00000000 0.00000000 0.37724916
|
||
5 0.00000000 0.00000000 -0.67502410 0.65004621 0.00000000
|
||
6 0.00000000 0.00000000 0.65004621 0.67502410 0.00000000
|
||
7 0.08555404 -0.01633067 0.00000000 0.00000000 -0.92559591
|
||
8 0.00000000 0.00000000 4.54271237 -4.37461853 0.00000000
|
||
9 0.00000000 0.00000000 -4.37461853 -4.54271237 -0.00000000
|
||
10 -0.69079054 0.06824926 0.00000000 0.00000000 6.23372789
|
||
11 0.00000000 0.00000000 -0.32930455 0.31711931 0.00000000
|
||
12 0.00000000 0.00000000 0.31711931 0.32930455 0.00000000
|
||
13 0.04085671 0.00054497 0.00000000 0.00000000 -0.43297772
|
||
14 0.39497654 -0.44035996 0.00000000 0.00000000 0.06473883
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00442284 0.00425918 0.00000000
|
||
17 0.39497654 -0.44035996 0.00000000 0.00000000 0.06473883
|
||
18 0.00000000 0.00000000 0.00425918 0.00442284 0.00000000
|
||
19 0.42562481 -0.41830145 0.00000000 0.00000000 0.02950169
|
||
20 -0.66165343 0.69700751 0.00000000 0.00000000 -0.11176585
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00365272 -0.00351756 0.00000000
|
||
23 -0.66165343 0.69700751 0.00000000 0.00000000 -0.11176585
|
||
24 0.00000000 0.00000000 -0.00351756 -0.00365272 0.00000000
|
||
25 -0.68511560 0.68123688 0.00000000 0.00000000 -0.08106729
|
||
26 0.00000000 0.00000000 -2.55562503 2.46105932 0.00000000
|
||
27 0.00000000 0.00000000 1.10061919 1.14291026 0.00000000
|
||
28 0.18355481 -0.01254455 0.00000000 0.00000000 -1.57372863
|
||
29 0.00000000 0.00000000 -1.14291026 1.10061919 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.14192393 1.09966936 0.00000000
|
||
32 0.00000000 0.00000000 2.46105932 2.55562503 0.00000000
|
||
33 0.18355481 -0.01254455 0.00000000 0.00000000 -1.57372863
|
||
34 0.00000000 0.00000000 1.09966936 1.14192393 0.00000000
|
||
35 0.40036977 -0.03676758 0.00000000 0.00000000 -3.50966383
|
||
36 -10.56186112 -10.35042105 -0.00000000 -0.00000000 -1.41061987
|
||
37 2.43799053 2.26180469 0.00000000 0.00000000 0.31102277
|
||
38 6.90152113 6.92390731 0.00000000 0.00000000 0.96884691
|
||
39 2.82808159 2.68965818 0.00000000 0.00000000 0.37725179
|
||
40 0.00000000 0.00000000 -0.67502121 0.65004342 0.00000000
|
||
41 0.00000000 0.00000000 0.65004342 0.67502121 0.00000000
|
||
42 -0.08555399 -0.01633168 0.00000000 0.00000000 0.92559390
|
||
43 0.00000000 0.00000000 4.54269340 -4.37460027 0.00000000
|
||
44 0.00000000 0.00000000 -4.37460027 -4.54269340 0.00000000
|
||
45 0.69079037 0.06825633 0.00000000 0.00000000 -6.23371558
|
||
46 0.00000000 0.00000000 -0.32930312 0.31711793 0.00000000
|
||
47 0.00000000 0.00000000 0.31711793 0.32930312 0.00000000
|
||
48 -0.04085671 0.00054449 0.00000000 0.00000000 0.43297664
|
||
49 0.39497567 0.44036067 0.00000000 0.00000000 0.06473928
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00442286 -0.00425920 0.00000000
|
||
52 0.39497567 0.44036067 0.00000000 0.00000000 0.06473928
|
||
53 0.00000000 0.00000000 -0.00425920 -0.00442286 0.00000000
|
||
54 0.42562399 0.41830226 0.00000000 0.00000000 0.02950198
|
||
55 -0.66165206 -0.69700871 0.00000000 0.00000000 -0.11176652
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00365274 0.00351757 0.00000000
|
||
58 -0.66165206 -0.69700871 0.00000000 0.00000000 -0.11176652
|
||
59 0.00000000 0.00000000 0.00351757 0.00365274 0.00000000
|
||
60 -0.68511426 -0.68123815 0.00000000 0.00000000 -0.08106783
|
||
61 0.00000000 0.00000000 -2.55561443 2.46104911 0.00000000
|
||
62 0.00000000 0.00000000 1.10061462 1.14290552 0.00000000
|
||
63 -0.18355477 -0.01254635 0.00000000 0.00000000 1.57372562
|
||
64 0.00000000 0.00000000 -1.14290552 1.10061462 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.14191918 1.09966479 0.00000000
|
||
67 0.00000000 -0.00000000 2.46104911 2.55561443 0.00000000
|
||
68 -0.18355477 -0.01254635 0.00000000 0.00000000 1.57372562
|
||
69 0.00000000 0.00000000 1.09966479 1.14191918 0.00000000
|
||
70 -0.40036968 -0.03677158 0.00000000 0.00000000 3.50965707
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.02191160 53.76139442 54.67700126
|
||
2 0.00000000 0.00000000 -0.03663484 -26.12142294 -26.42049142
|
||
3 0.00000000 0.00000000 0.06031486 -31.56582546 -32.40658221
|
||
4 0.00000000 0.00000000 -0.09560181 -15.18366695 -15.26160731
|
||
5 0.68315549 -0.71041626 0.00000000 0.00000000 0.00000000
|
||
6 0.71041626 0.68315549 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.14512603 0.05889695 -0.01131717
|
||
8 -4.48828306 4.66738434 0.00000000 0.00000000 0.00000000
|
||
9 -4.66738434 -4.48828306 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -0.00000000 7.03321892 -0.21186410 0.03340460
|
||
11 0.33900330 -0.35253095 0.00000000 0.00000000 0.00000000
|
||
12 0.35253095 0.33900330 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.61718596 0.03090239 0.01098243
|
||
14 0.00000000 0.00000000 -0.01778734 3.50119117 3.52388974
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00453826 0.00471935 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01778734 3.50119117 3.52388974
|
||
18 -0.00471935 -0.00453826 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.05446224 3.48156427 3.54093625
|
||
20 0.00000000 0.00000000 0.01848494 3.21065669 3.35061054
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00376338 -0.00391355 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01848494 3.21065669 3.35061054
|
||
24 0.00391355 0.00376338 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.04433745 3.23748606 3.32888087
|
||
26 2.50999413 -2.61015341 0.00000000 0.00000000 0.00000000
|
||
27 1.16729609 1.12250350 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.72234155 0.03746071 -0.00190223
|
||
29 1.12250350 -1.16729609 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.12351164 -1.16834446 0.00000000 0.00000000 0.00000000
|
||
32 2.61015340 2.50999413 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.72234155 0.03746071 -0.00190223
|
||
34 1.16834446 1.12351164 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.86808588 0.09636223 -0.01679713
|
||
36 0.00000000 0.00000000 -0.02190922 53.76138629 -54.67700925
|
||
37 0.00000000 0.00000000 0.03663433 -26.12141901 26.42049530
|
||
38 0.00000000 0.00000000 -0.06031649 -31.56582064 32.40658690
|
||
39 0.00000000 0.00000000 0.09560117 -15.18366468 15.26160957
|
||
40 -0.68315812 0.71041899 0.00000000 0.00000000 0.00000000
|
||
41 -0.71041899 -0.68315812 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.14512762 -0.05889696 -0.01131716
|
||
43 4.48830078 -4.66740278 0.00000000 0.00000000 0.00000000
|
||
44 4.66740278 4.48830078 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 7.03322971 0.21186412 0.03340456
|
||
46 -0.33900459 0.35253229 0.00000000 0.00000000 0.00000000
|
||
47 -0.35253229 -0.33900459 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.61718671 -0.03090239 0.01098243
|
||
49 0.00000000 0.00000000 0.01778722 3.50119065 -3.52389026
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00453824 0.00471933 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01778722 3.50119065 -3.52389026
|
||
53 -0.00471933 -0.00453824 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.05446229 3.48156374 -3.54093677
|
||
55 0.00000000 0.00000000 -0.01848476 3.21065619 -3.35061102
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00376336 -0.00391353 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.01848476 3.21065619 -3.35061102
|
||
59 0.00391353 0.00376336 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.04433758 3.23748556 -3.32888135
|
||
61 -2.51000410 2.61016378 0.00000000 0.00000000 0.00000000
|
||
62 -1.16730073 -1.12250796 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.72234427 -0.03746071 -0.00190222
|
||
64 -1.12250796 1.16730073 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.12351610 1.16834909 0.00000000 0.00000000 0.00000000
|
||
67 -2.61016378 -2.51000410 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.72234427 -0.03746071 -0.00190222
|
||
69 -1.16834909 -1.12351610 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.86809196 -0.09636224 -0.01679711
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.51280823
|
||
2 -0.48741246
|
||
3 0.23782081
|
||
4 0.26060168
|
||
5 0.39936086
|
||
6 0.45995403
|
||
7 0.45995403
|
||
8 0.49690305
|
||
9 0.49690305
|
||
10 0.62953146
|
||
11 1.09495229
|
||
12 1.15287304
|
||
13 1.76843901
|
||
14 1.80082963
|
||
15 1.80082963
|
||
16 1.85034433
|
||
17 1.85034433
|
||
18 1.91550668
|
||
19 2.06593160
|
||
20 2.06593160
|
||
21 2.06819886
|
||
22 2.06819886
|
||
23 2.06859660
|
||
24 2.06859660
|
||
25 2.07064675
|
||
26 2.07358277
|
||
27 2.07358277
|
||
28 2.19329710
|
||
29 3.02518068
|
||
30 3.09787224
|
||
31 4.41075537
|
||
32 4.41075537
|
||
33 4.43039903
|
||
34 4.45446607
|
||
35 4.45446607
|
||
36 4.56461937
|
||
37 6.05550291
|
||
38 6.05550291
|
||
39 6.05550428
|
||
40 6.05550428
|
||
41 6.05550552
|
||
42 6.05550552
|
||
43 6.05553328
|
||
44 6.05553328
|
||
45 6.05555935
|
||
46 6.05555935
|
||
47 6.05555941
|
||
48 6.05555941
|
||
49 6.05655154
|
||
50 6.05817174
|
||
51 8.11553245
|
||
52 8.11970409
|
||
53 8.11970409
|
||
54 8.12150832
|
||
55 8.12150832
|
||
56 8.12172667
|
||
57 8.12172667
|
||
58 8.12385987
|
||
59 8.12385987
|
||
60 8.15039817
|
||
61 9.61852740
|
||
62 9.66750381
|
||
63 9.69141601
|
||
64 9.69141601
|
||
65 9.71001775
|
||
66 9.71195450
|
||
67 9.71195450
|
||
68 9.75866394
|
||
69 22.22915515
|
||
70 22.67436911
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02754879
|
||
2 0.07380447
|
||
3 0.35999856
|
||
4 0.36127117
|
||
5 0.46513403
|
||
6 0.52556398
|
||
7 0.52556398
|
||
8 0.56423936
|
||
9 0.56423936
|
||
10 0.69837418
|
||
11 1.19028379
|
||
12 1.24908695
|
||
13 1.84034473
|
||
14 1.87075705
|
||
15 1.87075705
|
||
16 1.91850096
|
||
17 1.91850096
|
||
18 1.97409628
|
||
19 2.11101300
|
||
20 2.11101300
|
||
21 2.11309671
|
||
22 2.11309671
|
||
23 2.11347958
|
||
24 2.11347958
|
||
25 2.11698220
|
||
26 2.11847184
|
||
27 2.11847184
|
||
28 2.24265138
|
||
29 3.10230574
|
||
30 3.17249328
|
||
31 4.45947952
|
||
32 4.45947952
|
||
33 4.47911737
|
||
34 4.50241886
|
||
35 4.50241886
|
||
36 4.61054776
|
||
37 6.08729301
|
||
38 6.08729301
|
||
39 6.08729347
|
||
40 6.08729347
|
||
41 6.08730048
|
||
42 6.08730048
|
||
43 6.08731477
|
||
44 6.08731477
|
||
45 6.08735257
|
||
46 6.08735257
|
||
47 6.08735263
|
||
48 6.08735263
|
||
49 6.08835162
|
||
50 6.08992796
|
||
51 8.15992094
|
||
52 8.16401887
|
||
53 8.16401887
|
||
54 8.16579491
|
||
55 8.16579491
|
||
56 8.16600916
|
||
57 8.16600916
|
||
58 8.16811582
|
||
59 8.16811582
|
||
60 8.19446561
|
||
61 9.68065304
|
||
62 9.72931677
|
||
63 9.73471456
|
||
64 9.73471456
|
||
65 9.75339685
|
||
66 9.75502142
|
||
67 9.75502142
|
||
68 9.80116161
|
||
69 22.24120238
|
||
70 22.68653946
|
||
|
||
Total CPU time for UHF = 1.292 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.847 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 | 0.744107 | 20.248176 |
|
||
| 2 | 0.752364 | 20.472875 |
|
||
| 3 | 0.794464 | 21.618469 |
|
||
| 4 | 0.802539 | 21.838207 |
|
||
| 5 | 0.910027 | 24.763094 |
|
||
| 6 | 0.944010 | 25.687820 |
|
||
| 7 | 0.964830 | 26.254354 |
|
||
| 8 | 0.964830 | 26.254354 |
|
||
| 9 | 0.978168 | 26.617311 |
|
||
| 10 | 0.978168 | 26.617311 |
|
||
| 11 | 1.047216 | 28.496211 |
|
||
| 12 | 1.047216 | 28.496211 |
|
||
| 13 | 1.051362 | 28.609016 |
|
||
| 14 | 1.051362 | 28.609016 |
|
||
| 15 | 1.157675 | 31.501946 |
|
||
| 16 | 1.175407 | 31.984450 |
|
||
| 17 | 1.607064 | 43.730430 |
|
||
| 18 | 1.620383 | 44.092876 |
|
||
| 19 | 1.705456 | 46.407835 |
|
||
| 20 | 1.718678 | 46.767614 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.954223 0.749641| 0.037547 -0.739167| 0.964171 0.982899| -13.918021 0.023114|
|
||
| 2| -13.263168 2.008322| 0.010400 -0.832959| 0.964232 0.980509| -13.253140 1.191598|
|
||
| 3| 6.471434 9.796060| -0.174701 -1.024874| 0.993339 0.968533| 6.297897 8.803435|
|
||
| 4| 7.091333 9.830689| -0.135570 -0.944252| 0.994918 0.970716| 6.956452 8.914088|
|
||
| 5| 10.867163 12.656942| -0.271712 -0.555598| 0.990835 0.979412| 10.597940 12.112783|
|
||
| 6| 12.515987 14.301324| -0.282970 -0.558495| 0.990785 0.979438| 12.235625 13.754314|
|
||
| 7| 12.515987 14.301324| -0.282970 -0.558495| 0.990785 0.979438| 12.235625 13.754314|
|
||
| 8| 13.521421 15.353735| -0.308226 -0.602127| 0.989975 0.976974| 13.216284 14.765472|
|
||
| 9| 13.521421 15.353735| -0.308226 -0.602127| 0.989975 0.976974| 13.216284 14.765472|
|
||
| 10| 17.130424 19.003729| -0.407102 -0.771199| 0.986000 0.957058| 16.729021 18.265647|
|
||
| 11| 29.795170 32.389272| -0.161490 1.124246| 0.604029 0.252069| 29.697625 32.672660|
|
||
| 12| 31.371273 33.989387| -0.585194 -0.587117| 0.815062 0.659605| 30.894303 33.602122|
|
||
| 13| 48.121676 50.078331| -0.814800 -0.947365| 0.841654 0.799225| 47.435897 49.321173|
|
||
| 14| 49.003070 50.905892| -0.808624 -0.991218| 0.946415 0.930579| 48.237776 49.983486|
|
||
| 15| 49.003070 50.905892| -0.808624 -0.991218| 0.946415 0.930579| 48.237776 49.983486|
|
||
| 16| 50.350434 52.205070| -0.902668 -1.107741| 0.943761 0.928568| 49.498531 51.176457|
|
||
| 17| 50.350434 52.205070| -0.902668 -1.107741| 0.943761 0.928568| 49.498531 51.176457|
|
||
| 18| 52.123592 53.717896| -0.708467 -0.900004| 0.798640 0.771007| 51.557782 53.023986|
|
||
| 19| 56.216862 57.443590| -0.562704 -0.644063| 0.909608 0.932667| 55.705023 56.842893|
|
||
| 20| 56.216862 57.443590| -0.562704 -0.644063| 0.909608 0.932667| 55.705023 56.842893|
|
||
| 21| 56.278558 57.500290| -0.566905 -0.667140| 0.955403 0.950622| 55.736935 56.866092|
|
||
| 22| 56.278558 57.500290| -0.566905 -0.667140| 0.955403 0.950622| 55.736935 56.866092|
|
||
| 23| 56.289381 57.510709| -0.562824 -0.662671| 0.955062 0.950238| 55.751849 56.881013|
|
||
| 24| 56.289381 57.510709| -0.562824 -0.662671| 0.955062 0.950238| 55.751849 56.881013|
|
||
| 25| 56.345168 57.606020| -0.551917 -0.749663| 0.793126 0.805647| 55.907428 57.002056|
|
||
| 26| 56.425061 57.646555| -0.494461 -0.633206| 0.845945 0.911039| 56.006774 57.069680|
|
||
| 27| 56.425061 57.646555| -0.494461 -0.633206| 0.845945 0.911039| 56.006774 57.069680|
|
||
| 28| 59.682654 61.025652| -0.853765 -0.986726| 0.873030 0.789818| 58.937291 60.246319|
|
||
| 29| 82.319359 84.418039| 0.543641 0.351471| 0.495206 0.541435| 82.588574 84.608338|
|
||
| 30| 84.297397 86.327939| 0.406425 0.027774| 0.481762 0.458256| 84.493198 86.340667|
|
||
| 31| 120.022767 121.348619| -0.675216 -0.700565| 0.776210 0.865569| 119.498657 120.742231|
|
||
| 32| 120.022767 121.348619| -0.675216 -0.700565| 0.776210 0.865569| 119.498657 120.742231|
|
||
| 33| 120.557298 121.882992| -0.506279 -0.587571| 0.862118 0.797336| 120.120826 121.414500|
|
||
| 34| 121.212196 122.517058| -0.722854 -0.773670| 0.833057 0.831684| 120.610018 121.873608|
|
||
| 35| 121.212196 122.517058| -0.722854 -0.773670| 0.833057 0.831684| 120.610018 121.873608|
|
||
| 36| 124.209620 125.459395| -0.724803 -0.786813| 0.924135 0.911579| 123.539804 124.742153|
|
||
| 37| 164.778627 165.643680| -0.766336 -0.804851| 0.959895 0.957757| 164.043025 164.872828|
|
||
| 38| 164.778627 165.643680| -0.766336 -0.804851| 0.959895 0.957757| 164.043025 164.872828|
|
||
| 39| 164.778664 165.643692| -0.763663 -0.804920| 0.957073 0.957758| 164.047783 164.872774|
|
||
| 40| 164.778664 165.643692| -0.763663 -0.804920| 0.957073 0.957758| 164.047783 164.872774|
|
||
| 41| 164.778698 165.643883| -0.766413 -0.801430| 0.959896 0.956947| 164.043022 164.876957|
|
||
| 42| 164.778698 165.643883| -0.766413 -0.801430| 0.959896 0.956947| 164.043022 164.876957|
|
||
| 43| 164.779454 165.644272| -0.763301 -0.801593| 0.959476 0.957345| 164.047085 164.876871|
|
||
| 44| 164.779454 165.644272| -0.763301 -0.801593| 0.959476 0.957345| 164.047085 164.876871|
|
||
| 45| 164.780163 165.645301| -0.767731 -0.806345| 0.960032 0.957899| 164.043117 164.872904|
|
||
| 46| 164.780163 165.645301| -0.767731 -0.806345| 0.960032 0.957899| 164.043117 164.872904|
|
||
| 47| 164.780165 165.645302| -0.767731 -0.806345| 0.960032 0.957899| 164.043118 164.872906|
|
||
| 48| 164.780165 165.645302| -0.767731 -0.806345| 0.960032 0.957899| 164.043118 164.872906|
|
||
| 49| 164.807162 165.672486| -0.759990 -0.798022| 0.958621 0.956735| 164.078620 164.908991|
|
||
| 50| 164.851250 165.715381| -0.762783 -0.797582| 0.956004 0.937545| 164.122027 164.967612|
|
||
| 51| 220.834886 222.042759| -2.110199 -2.226630| 0.779334 0.788349| 219.190336 220.287398|
|
||
| 52| 220.948402 222.154269| -2.192532 -2.286995| 0.862715 0.853901| 219.056872 220.201402|
|
||
| 53| 220.948402 222.154269| -2.192532 -2.286995| 0.862715 0.853901| 219.056872 220.201402|
|
||
| 54| 220.997498 222.202598| -2.231129 -2.326672| 0.865650 0.858723| 219.066121 220.204631|
|
||
| 55| 220.997498 222.202598| -2.231129 -2.326672| 0.865650 0.858723| 219.066121 220.204631|
|
||
| 56| 221.003439 222.208428| -2.231844 -2.327411| 0.865542 0.858610| 219.071684 220.210090|
|
||
| 57| 221.003439 222.208428| -2.231844 -2.327411| 0.865542 0.858610| 219.071684 220.210090|
|
||
| 58| 221.061487 222.265753| -2.207851 -2.302707| 0.863688 0.854914| 219.154592 220.297137|
|
||
| 59| 221.061487 222.265753| -2.207851 -2.302707| 0.863688 0.854914| 219.154592 220.297137|
|
||
| 60| 221.783631 222.982767| -2.271136 -2.367612| 0.841613 0.834818| 219.872214 221.006241|
|
||
| 61| 261.733462 263.423987| -2.740486 -2.901380| 0.858092 0.828301| 259.381873 261.020770|
|
||
| 62| 263.066178 264.748194| -2.767694 -2.956509| 0.778849 0.824814| 260.910562 262.309625|
|
||
| 63| 263.716862 264.895076| -1.686825 -1.753070| 0.927443 0.923848| 262.152428 263.275506|
|
||
| 64| 263.716862 264.895076| -1.686825 -1.753070| 0.927443 0.923848| 262.152428 263.275506|
|
||
| 65| 264.223041 265.403447| -1.687755 -1.741731| 0.877725 0.884669| 262.741656 263.862591|
|
||
| 66| 264.275743 265.447653| -1.730629 -1.798388| 0.917345 0.914771| 262.688159 263.802539|
|
||
| 67| 264.275743 265.447653| -1.730629 -1.798388| 0.917345 0.914771| 262.688159 263.802539|
|
||
| 68| 265.546771 266.703192| -1.746613 -1.818402| 0.886106 0.867246| 263.999088 265.126191|
|
||
| 69| 604.886122 605.213943| -0.831270 -0.834225| 0.973403 0.973195| 604.076961 604.402080|
|
||
| 70| 617.001011 617.332183| -1.455378 -1.468229| 0.909400 0.905608| 615.677490 616.002543|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.023114 eV
|
||
UG0W0 HOMO-LUMO gap : 0.023114 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027658 au
|
||
RPA@UG0W0 correlation energy: -0.028370 au
|
||
GM@UG0W0 total energy : -1.053592 au
|
||
GM@UG0W0 correlation energy: -0.054305 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.022227 | 0.604823 |
|
||
| 2 | 0.023974 | 0.652357 |
|
||
| 3 | 0.341281 | 9.286722 |
|
||
| 4 | 0.343202 | 9.338998 |
|
||
| 5 | 0.458599 | 12.479113 |
|
||
| 6 | 0.460644 | 12.534759 |
|
||
| 7 | 0.578492 | 15.741568 |
|
||
| 8 | 0.592199 | 16.114560 |
|
||
| 9 | 0.595282 | 16.198438 |
|
||
| 10 | 0.595282 | 16.198438 |
|
||
| 11 | 0.598394 | 16.283139 |
|
||
| 12 | 0.598394 | 16.283139 |
|
||
| 13 | 0.674359 | 18.350232 |
|
||
| 14 | 0.674392 | 18.351146 |
|
||
| 15 | 0.853385 | 23.221777 |
|
||
| 16 | 0.853385 | 23.221777 |
|
||
| 17 | 0.857069 | 23.322022 |
|
||
| 18 | 0.857069 | 23.322022 |
|
||
| 19 | 0.900083 | 24.492513 |
|
||
| 20 | 0.917646 | 24.970425 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.604823 eV f = 0.0000 <S**2> = 0.0036
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.588039
|
||
1A -> 4B = 0.262015
|
||
2A -> 1B = 0.700836
|
||
2A -> 3B = -0.294521
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.652357 eV f = 0.0000 <S**2> = 1.9968
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.649516
|
||
1A -> 3B = -0.280872
|
||
2A -> 2B = -0.643306
|
||
2A -> 4B = 0.278697
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.286722 eV f = 0.0000 <S**2> = 0.2293
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.730371
|
||
1A -> 5B = 0.141937
|
||
2A -> 2B = -0.655533
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.338998 eV f = 0.0000 <S**2> = 0.2519
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.675664
|
||
1A -> 4B = 0.147755
|
||
2A -> 1B = -0.692351
|
||
2A -> 3B = -0.144650
|
||
2A -> 5B = 0.137310
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.479113 eV f = 0.0000 <S**2> = 0.9942
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.196093
|
||
1A -> 3B = -0.605802
|
||
2A -> 2B = 0.365882
|
||
2A -> 4B = 0.658508
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.534759 eV f = 0.0000 <S**2> = 0.9600
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.415621
|
||
1A -> 4B = -0.563501
|
||
2A -> 1B = 0.158065
|
||
2A -> 3B = 0.675899
|
||
2A -> 5B = 0.101379
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.741568 eV f = 0.0000 <S**2> = 0.9097
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.133078
|
||
1A -> 4B = 0.261883
|
||
1A -> 10B = 0.361292
|
||
2A -> 3B = 0.285113
|
||
2A -> 5B = -0.833794
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.114560 eV f = 0.0000 <S**2> = 0.8978
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.353270
|
||
1A -> 5B = 0.791187
|
||
2A -> 2B = 0.134341
|
||
2A -> 4B = -0.259370
|
||
2A -> 10B = -0.396396
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.198438 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.602896
|
||
1A -> 9B = 0.141942
|
||
2A -> 6B = 0.781560
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.198438 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.141942
|
||
1A -> 9B = 0.602896
|
||
2A -> 7B = 0.781560
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.283139 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.709698
|
||
1A -> 7B = -0.111317
|
||
2A -> 8B = -0.688733
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.283139 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.111317
|
||
1A -> 7B = 0.709698
|
||
2A -> 9B = 0.688733
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.350232 eV f = 0.0000 <S**2> = 0.8947
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.713112
|
||
2A -> 3B = 0.582045
|
||
2A -> 5B = 0.371140
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.351146 eV f = 0.0000 <S**2> = 0.9004
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.639154
|
||
1A -> 5B = -0.411402
|
||
2A -> 4B = -0.631088
|
||
2A -> 10B = 0.129432
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.221777 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.680384
|
||
1A -> 7B = -0.136878
|
||
2A -> 8B = 0.718908
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.221777 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.136878
|
||
1A -> 7B = -0.680384
|
||
2A -> 9B = 0.718908
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.322022 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.730230
|
||
1A -> 9B = -0.282426
|
||
2A -> 6B = 0.617334
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.322022 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.282426
|
||
1A -> 9B = -0.730230
|
||
2A -> 7B = 0.617334
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.492513 eV f = 0.0000 <S**2> = 0.9940
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.417719
|
||
2A -> 10B = 0.902659
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.970425 eV f = 0.0000 <S**2> = 0.9938
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.922912
|
||
2A -> 5B = 0.368914
|
||
|
||
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 = -0.9992871357
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.468 seconds
|
||
|
||
Total CPU time for QuAcK = 17.600 seconds
|
||
|