2683 lines
195 KiB
Plaintext
2683 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000115 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.950164 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 6.4250688266
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------------------
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Nuclear repulsion energy = 0.1556403561
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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
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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
|
||
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
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
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Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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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
|
||
|
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Total CPU time for reading integrals = 0.895 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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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9924961612 | -0.6226038812 | 1.000000 |
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||
| 2 | -0.9988996623 | -0.6251568972 | 0.013590 |
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||
| 3 | -0.9996017014 | -0.6255154651 | 0.005546 |
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||
| 4 | -0.9996969609 | -0.6256225496 | 0.002225 |
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||
| 5 | -0.9997109467 | -0.6256637731 | 0.000885 |
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||
| 6 | -0.9997130554 | -0.6256802895 | 0.000351 |
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||
| 7 | -0.9997133765 | -0.6256869085 | 0.000139 |
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||
| 8 | -0.9997134257 | -0.6256895501 | 0.000055 |
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||
| 9 | -0.9997134332 | -0.6256906008 | 0.000022 |
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||
| 10 | -0.9997134344 | -0.6256910178 | 0.000009 |
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||
| 11 | -0.9997134345 | -0.6256911830 | 0.000003 |
|
||
| 12 | -0.9997134346 | -0.6256912484 | 0.000001 |
|
||
| 13 | -0.9997134346 | -0.6256912743 | 0.000001 |
|
||
| 14 | -0.9997134346 | -0.6256912845 | 0.000000 |
|
||
| 15 | -0.9997134346 | -0.6256912886 | 0.000000 |
|
||
----------------------------------------------------------
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||
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||
-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.3107030297 au
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||
One-electron a energy: -1.3107030297 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.0015478670 au
|
||
Kinetic a energy: 1.0015478670 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3122508967 au
|
||
Potential a energy: -2.3122508967 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1553492391 au
|
||
Two-electron aa energy: 0.1553492391 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7810405276 au
|
||
Hartree aa energy: 0.7810405276 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6256912886 au
|
||
Exchange a energy: -0.6256912886 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1553537907 au
|
||
Nuclear repulsion: 0.1556403561 au
|
||
UHF energy: -0.9997134346 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.421025 eV
|
||
UHF LUMO a energy: 6.178381 eV
|
||
UHF HOMOa-LUMOa gap: 19.599406 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.832686 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 -0.70621342 0.72404614 -0.00454826 -0.08485398 0.06978690
|
||
2 0.00348063 -0.00345237 0.14456484 -0.19168963 0.03199550
|
||
3 0.00620795 -0.00463080 -1.65122440 1.95684652 -0.45526715
|
||
4 0.00434471 0.00064366 1.25170797 -1.57734578 0.28953928
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00032311 -0.00028508 0.04181568 0.05682625 -0.56360404
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00084978 0.00069578 -0.14897307 -0.20239205 2.03827391
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00092092 -0.00100149 0.09458674 0.13100721 -1.07178446
|
||
14 -0.00050500 0.00051239 0.01575513 -0.01720662 0.00445131
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00050500 0.00051239 0.01575513 -0.01720662 0.00445131
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00050658 0.00050790 0.01580428 -0.01690458 0.00721047
|
||
20 -0.00066271 0.00068222 0.17523929 -0.20490950 0.05699432
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00066271 0.00068222 0.17523929 -0.20490950 0.05699432
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00076093 0.00058737 0.17629581 -0.20448764 0.04552018
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00018601 -0.00015783 0.02699294 0.03669794 -0.36813986
|
||
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 -0.00018601 -0.00015783 0.02699294 0.03669794 -0.36813986
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00043829 -0.00037332 0.06020099 0.08175243 -0.82411029
|
||
36 -0.70621250 -0.72404724 -0.00454811 0.08485403 0.06978688
|
||
37 0.00348061 0.00345236 0.14456480 0.19168966 0.03199563
|
||
38 0.00620792 0.00463070 -1.65122398 -1.95684677 -0.45526824
|
||
39 0.00434488 -0.00064341 1.25170764 1.57734595 0.28954010
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00032307 -0.00028514 -0.04181571 0.05682606 0.56360381
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00084966 0.00069600 0.14897317 -0.20239134 -2.03827309
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00092079 -0.00100166 -0.09458679 0.13100684 1.07178390
|
||
49 -0.00050500 -0.00051239 0.01575513 0.01720663 0.00445132
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00050500 -0.00051239 0.01575513 0.01720663 0.00445132
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00050658 -0.00050790 0.01580427 0.01690458 0.00721048
|
||
55 -0.00066271 -0.00068222 0.17523925 0.20490953 0.05699444
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00066271 -0.00068222 0.17523925 0.20490953 0.05699444
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00076093 -0.00058736 0.17629577 0.20448767 0.04552029
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00018599 -0.00015787 -0.02699296 0.03669781 0.36813971
|
||
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 0.00018599 -0.00015787 -0.02699296 0.03669781 0.36813971
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00043824 -0.00037341 -0.06020103 0.08175215 0.82410996
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.02218224
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.03749621
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.45400065
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.47938021
|
||
5 0.52281625 0.06008061 0.47851076 0.16906906 0.00000000
|
||
6 0.06008061 -0.52281625 0.16906906 -0.47851076 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.43848286
|
||
8 -1.88774221 -0.21693417 -1.72685233 -0.61013739 0.00000000
|
||
9 -0.21693417 1.88774221 -0.61013739 1.72685233 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.57783363
|
||
11 1.05572025 0.12132049 0.99478282 0.35148008 0.00000000
|
||
12 0.12132049 -1.05572025 0.35148008 -0.99478282 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.03233643
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00208648
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00030559 -0.00003512 0.00027782 0.00009816 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00208648
|
||
18 -0.00003512 0.00030559 0.00009816 -0.00027782 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00591876
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.04708826
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00129934 0.00014932 -0.00117337 -0.00041458 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.04708826
|
||
24 0.00014932 -0.00129934 -0.00041458 0.00117337 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02954336
|
||
26 0.76154161 0.08751428 0.69569550 0.24580552 0.00000000
|
||
27 0.03913758 -0.34057176 0.10992757 -0.31112449 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28308557
|
||
29 0.34057176 0.03913758 0.31112449 0.10992757 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.34066220 0.03914797 0.31104166 0.10989830 0.00000000
|
||
32 0.08751428 -0.76154161 0.24580552 -0.69569550 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28308557
|
||
34 0.03914797 -0.34066220 0.10989830 -0.31104166 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.63199167
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02218224
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.03749616
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.45400019
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.47938000
|
||
40 0.52281332 0.06008028 -0.47851369 -0.16907010 0.00000000
|
||
41 0.06008028 -0.52281332 -0.16907010 0.47851369 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.43848324
|
||
43 -1.88773165 -0.21693296 1.72686292 0.61014113 0.00000000
|
||
44 -0.21693296 1.88773165 0.61014113 -1.72686292 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.57783500
|
||
46 1.05571413 0.12131978 -0.99478871 -0.35148216 0.00000000
|
||
47 0.12131978 -1.05571413 -0.35148216 0.99478871 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.03233710
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00208648
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00030559 0.00003512 0.00027782 0.00009816 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00208648
|
||
53 0.00003512 -0.00030559 0.00009816 -0.00027782 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00591875
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.04708820
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00129935 -0.00014932 -0.00117336 -0.00041457 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.04708820
|
||
59 -0.00014932 0.00129935 -0.00041457 0.00117336 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02954332
|
||
61 0.76153736 0.08751379 -0.69569978 -0.24580703 0.00000000
|
||
62 0.03913736 -0.34056986 -0.10992825 0.31112640 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28308582
|
||
64 0.34056986 0.03913736 -0.31112640 -0.10992825 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.34066030 0.03914775 -0.31104357 -0.10989898 0.00000000
|
||
67 0.08751379 -0.76153736 -0.24580703 0.69569978 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28308582
|
||
69 0.03914775 -0.34066030 -0.10989898 0.31104357 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.63199223
|
||
11 12 13 14 15
|
||
1 2.10033404 -2.02124979 0.05918084 0.00000000 0.00000000
|
||
2 0.91564152 -0.95664888 -0.01908475 0.00000000 0.00000000
|
||
3 -4.85030790 4.84717870 -0.14169152 0.00000000 0.00000000
|
||
4 0.44475863 -0.64745503 0.06289851 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.90979362 1.30838027
|
||
6 0.00000000 0.00000000 0.00000000 1.30838027 0.90979362
|
||
7 -0.07656578 -0.03492257 -1.56754919 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 3.45262523 -4.96524337
|
||
9 0.00000000 0.00000000 0.00000000 -4.96524337 -3.45262523
|
||
10 0.28123759 0.12409488 5.93548684 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.65376620 0.94018553
|
||
12 0.00000000 0.00000000 0.00000000 0.94018553 0.65376620
|
||
13 -0.08897664 -0.11069735 -1.07396855 0.00000000 0.00000000
|
||
14 0.04526027 -0.04032717 -0.00103792 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00108094 -0.00155450
|
||
17 0.04526027 -0.04032717 -0.00103792 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00155450 -0.00108094
|
||
19 0.04530091 -0.04261989 0.01320334 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.85834856 0.00497438 0.87228424
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53 0.02997340 0.86454780 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.00209888 0.36217054 -0.00246120
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56 0.00000000 0.00000000 -0.41819851 -0.00242358 -0.42499100
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57 -0.42118669 0.01460231 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.00209888 -0.36217054 0.00246120
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59 -0.01460231 -0.42118669 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 -0.00244363 0.00008472 0.00000000 0.00000000 0.00000000
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62 -0.00003789 -0.00109283 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.00000005 -0.00000840 0.00000006
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64 -0.00109283 0.00003789 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000970 0.00000006 0.00001037
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66 -0.00108015 0.00003745 0.00000000 0.00000000 0.00000000
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67 -0.00008472 -0.00244363 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -0.00000005 0.00000840 -0.00000006
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69 -0.00003745 -0.00108015 0.00000000 0.00000000 0.00000000
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70 0.00000000 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 -0.03272349 0.10554268
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2 0.00000000 0.00000000 0.00000000 0.02132171 -0.05802379
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3 0.00000000 0.00000000 0.00000000 -0.02174768 0.01607985
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4 0.00000000 0.00000000 0.00000000 0.02922978 -0.07346856
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5 0.00000000 0.00056517 0.00377088 0.00000000 0.00000000
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6 0.00000000 -0.00377088 0.00056517 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.02162215 -0.04660384
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8 0.00000000 -0.00122631 -0.00818205 0.00000000 0.00000000
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9 0.00000000 0.00818205 -0.00122631 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 -0.04404236 0.10857181
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11 0.00000000 0.00031597 0.00210822 0.00000000 0.00000000
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12 0.00000000 -0.00210822 0.00031597 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.01104484 -0.02923217
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14 -0.74334819 0.00000000 0.00000000 -0.43190571 -0.43264503
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15 0.00573981 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.74334819 0.00000000 0.00000000 -0.43190571 -0.43264503
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18 0.00000000 0.85553101 -0.12822484 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.86619438 0.86571763
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20 0.36217131 0.00000000 0.00000000 0.21634670 0.20386660
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21 -0.00279653 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.06247829 0.41686241 0.00000000 0.00000000
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23 -0.36217131 0.00000000 0.00000000 0.21634670 0.20386660
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24 0.00000000 -0.41686241 0.06247829 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 -0.41642666 -0.43077275
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26 0.00000000 0.00039661 0.00264621 0.00000000 0.00000000
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27 0.00000000 -0.00118342 0.00017737 0.00000000 0.00000000
|
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28 0.00000883 0.00000000 0.00000000 0.00615463 -0.01616464
|
||
29 0.00000000 0.00017737 0.00118342 0.00000000 0.00000000
|
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30 -0.00000007 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00018093 0.00120718 0.00000000 0.00000000
|
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32 0.00000000 -0.00264621 0.00039661 0.00000000 0.00000000
|
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33 -0.00000883 0.00000000 0.00000000 0.00615463 -0.01616464
|
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34 0.00000000 -0.00120718 0.00018093 0.00000000 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.01343745 -0.03710373
|
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36 0.00000000 0.00000000 0.00000000 -0.03272822 -0.10554119
|
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37 0.00000000 0.00000000 0.00000000 0.02132432 0.05802283
|
||
38 0.00000000 0.00000000 0.00000000 -0.02174842 -0.01607889
|
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39 0.00000000 0.00000000 0.00000000 0.02923308 0.07346724
|
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40 0.00000000 -0.00056482 -0.00376857 0.00000000 0.00000000
|
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41 0.00000000 0.00376857 -0.00056482 0.00000000 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 -0.02162422 -0.04660290
|
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43 0.00000000 0.00122557 0.00817717 0.00000000 0.00000000
|
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44 0.00000000 -0.00817717 0.00122557 0.00000000 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.04404715 0.10856998
|
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46 0.00000000 -0.00031578 -0.00210690 0.00000000 0.00000000
|
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47 0.00000000 0.00210690 -0.00031578 0.00000000 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 -0.01104615 -0.02923168
|
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49 0.75542031 0.00000000 0.00000000 -0.43188623 0.43266448
|
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50 -0.00583302 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 -0.12830889 -0.85609184 0.00000000 0.00000000
|
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52 -0.75542031 0.00000000 0.00000000 -0.43188623 0.43266448
|
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53 0.00000000 0.85609184 -0.12830889 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.86615540 -0.86575664
|
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55 -0.36805300 0.00000000 0.00000000 0.21633752 -0.20387634
|
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56 0.00284194 0.00000000 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.06251924 0.41713563 0.00000000 0.00000000
|
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58 0.36805300 0.00000000 0.00000000 0.21633752 -0.20387634
|
||
59 0.00000000 -0.41713563 0.06251924 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 -0.41640725 0.43079150
|
||
61 0.00000000 -0.00039638 -0.00264468 0.00000000 0.00000000
|
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62 0.00000000 0.00118274 -0.00017727 0.00000000 0.00000000
|
||
63 0.00000898 0.00000000 0.00000000 -0.00615534 -0.01616439
|
||
64 0.00000000 -0.00017727 -0.00118274 0.00000000 0.00000000
|
||
65 -0.00000007 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00018083 -0.00120652 0.00000000 0.00000000
|
||
67 0.00000000 0.00264468 -0.00039638 0.00000000 0.00000000
|
||
68 -0.00000898 0.00000000 0.00000000 -0.00615534 -0.01616439
|
||
69 0.00000000 0.00120652 -0.00018083 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.01343906 -0.03710322
|
||
61 62 63 64 65
|
||
1 -10.38323030 10.40391271 2.32717764 0.00000000 0.00000000
|
||
2 2.38153547 -2.31224978 -0.50870092 0.00000000 0.00000000
|
||
3 6.84655847 -6.92518843 -1.53541354 0.00000000 0.00000000
|
||
4 2.76308580 -2.71645225 -0.63463946 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.45330079 -0.84817695
|
||
6 0.00000000 0.00000000 0.00000000 -0.84817695 0.45330079
|
||
7 0.19950745 -0.03425844 0.88423928 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 3.01009984 5.63223661
|
||
9 0.00000000 0.00000000 0.00000000 5.63223661 -3.01009984
|
||
10 -1.38877881 0.29107835 -6.03583780 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.22107016 -0.41364722
|
||
12 0.00000000 0.00000000 0.00000000 -0.41364722 0.22107016
|
||
13 0.10715977 0.00074551 0.42026043 0.00000000 0.00000000
|
||
14 0.39948572 -0.42238350 -0.10505692 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00067584 -0.00126457
|
||
17 0.39948572 -0.42238350 -0.10505692 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00126457 0.00067584
|
||
19 0.39706170 -0.43271750 -0.09029711 0.00000000 0.00000000
|
||
20 -0.67712230 0.68551272 0.15899369 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00054529 0.00102030
|
||
23 -0.67712230 0.68551272 0.15899369 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00102030 -0.00054529
|
||
25 -0.67312834 0.69626416 0.14664368 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -1.68968098 -3.16158386
|
||
27 0.00000000 0.00000000 0.00000000 -1.41390329 0.75564831
|
||
28 0.35092102 -0.07859414 1.52573453 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.75564831 -1.41390329
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.75554232 -1.41370497
|
||
32 0.00000000 0.00000000 0.00000000 -3.16158386 1.68968098
|
||
33 0.35092102 -0.07859414 1.52573453 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.41370497 0.75554232
|
||
35 0.78469461 -0.17454170 3.40930321 0.00000000 0.00000000
|
||
36 -10.38312742 -10.40400996 2.32720122 0.00000000 0.00000000
|
||
37 2.38151261 2.31227216 -0.50870622 0.00000000 0.00000000
|
||
38 6.84648998 6.92525253 -1.53542897 0.00000000 0.00000000
|
||
39 2.76305893 2.71647810 -0.63464580 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.45329226 -0.84816098
|
||
41 0.00000000 0.00000000 0.00000000 -0.84816098 0.45329226
|
||
42 -0.19950691 -0.03426254 -0.88423644 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 3.01004384 5.63213184
|
||
44 0.00000000 0.00000000 0.00000000 5.63213184 -3.01004384
|
||
45 1.38877470 0.29110663 6.03582003 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.22106598 -0.41363940
|
||
47 0.00000000 0.00000000 0.00000000 -0.41363940 0.22106598
|
||
48 -0.10715968 0.00074344 -0.42025903 0.00000000 0.00000000
|
||
49 0.39948154 0.42238720 -0.10505791 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00067585 0.00126460
|
||
52 0.39948154 0.42238720 -0.10505791 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00126460 -0.00067585
|
||
54 0.39705742 0.43272121 -0.09029804 0.00000000 0.00000000
|
||
55 -0.67711552 -0.68551903 0.15899522 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00054530 -0.00102032
|
||
58 -0.67711552 -0.68551903 0.15899522 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00102032 0.00054530
|
||
60 -0.67312145 -0.69627046 0.14664518 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.68964963 -3.16152520
|
||
62 0.00000000 0.00000000 0.00000000 -1.41387705 0.75563429
|
||
63 -0.35091994 -0.07860129 -1.52573013 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.75563429 -1.41387705
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.75552830 -1.41367874
|
||
67 0.00000000 0.00000000 0.00000000 -3.16152520 1.68964963
|
||
68 -0.35091994 -0.07860129 -1.52573013 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -1.41367874 0.75552830
|
||
70 -0.78469221 -0.17455768 -3.40929336 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.58741692 53.89967807 -54.48839183
|
||
2 0.00000000 0.00000000 -0.09748283 -26.14576883 26.37489112
|
||
3 0.00000000 0.00000000 -0.49286753 -31.73377682 32.21090624
|
||
4 0.00000000 0.00000000 -0.08188089 -15.19860880 15.23634969
|
||
5 0.38224768 -0.90701624 0.00000000 0.00000000 0.00000000
|
||
6 -0.90701624 -0.38224768 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.10275887 0.01833837 -0.04572290
|
||
8 -2.51034850 5.95667932 0.00000000 0.00000000 0.00000000
|
||
9 5.95667932 2.51034850 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.87036655 -0.07033290 0.16961092
|
||
11 0.18741869 -0.44471636 0.00000000 0.00000000 0.00000000
|
||
12 -0.44471636 -0.18741869 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.56196111 -0.01559569 -0.06298113
|
||
14 0.00000000 0.00000000 -0.01803197 3.49721079 -3.52646516
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00056729 0.00134608 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01803197 3.49721079 -3.52646516
|
||
18 0.00134608 0.00056729 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.04276866 3.50059849 -3.51933420
|
||
20 0.00000000 0.00000000 0.04524793 3.25234772 -3.30496710
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00045874 -0.00108851 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.04524793 3.25234772 -3.30496710
|
||
24 -0.00108851 -0.00045874 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.06627514 3.24347399 -3.32011552
|
||
26 1.40558713 -3.33524681 0.00000000 0.00000000 0.00000000
|
||
27 -1.49156772 -0.62859768 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.69718915 0.01730227 -0.03086614
|
||
29 0.62859768 -1.49156772 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.62868631 -1.49177803 0.00000000 0.00000000 0.00000000
|
||
32 -3.33524681 -1.40558713 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.69718915 0.01730227 -0.03086614
|
||
34 -1.49177803 -0.62868631 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.79899621 0.03824301 -0.07043401
|
||
36 0.00000000 0.00000000 -0.58742082 53.89965047 54.48841912
|
||
37 0.00000000 0.00000000 0.09748364 -26.14575547 -26.37490436
|
||
38 0.00000000 0.00000000 0.49287010 -31.73376049 -32.21092230
|
||
39 0.00000000 0.00000000 0.08188197 -15.19860108 -15.23635738
|
||
40 -0.38225453 0.90703249 0.00000000 0.00000000 0.00000000
|
||
41 0.90703249 0.38225453 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.10276106 -0.01833835 -0.04572291
|
||
43 2.51039401 -5.95678731 0.00000000 0.00000000 0.00000000
|
||
44 -5.95678731 -2.51039401 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.87038162 0.07033283 0.16961097
|
||
46 -0.18742203 0.44472429 0.00000000 0.00000000 0.00000000
|
||
47 0.44472429 0.18742203 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.56196216 0.01559572 -0.06298113
|
||
49 0.00000000 0.00000000 0.01803218 3.49720900 3.52646693
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00056727 0.00134606 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01803218 3.49720900 3.52646693
|
||
53 0.00134606 0.00056727 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.04276882 3.50059670 3.51933598
|
||
55 0.00000000 0.00000000 -0.04524820 3.25234605 3.30496874
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00045873 -0.00108849 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.04524820 3.25234605 3.30496874
|
||
59 -0.00108849 -0.00045873 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.06627537 3.24347230 3.32011717
|
||
61 -1.40561268 3.33530744 0.00000000 0.00000000 0.00000000
|
||
62 1.49159483 0.62860910 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.69719296 -0.01730226 -0.03086616
|
||
64 -0.62860910 1.49159483 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.62869773 1.49180514 0.00000000 0.00000000 0.00000000
|
||
67 3.33530744 1.40561268 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.69719296 -0.01730226 -0.03086616
|
||
69 1.49180514 0.62869773 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.79900473 -0.03824299 -0.07043404
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49274867 -0.53825123 -0.07298782 -0.00321260 -0.08352824
|
||
2 0.01120261 -0.01633838 0.23508060 -0.27704685 -0.05079774
|
||
3 -0.52722890 0.56217361 -1.96647059 2.24343395 0.55611381
|
||
4 0.56998824 -0.66766236 1.13937630 -1.46763326 -0.30284940
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 -0.00243725 -0.00120941 0.00000000 0.00000000
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||
68 0.00001026 0.00000000 0.00000000 0.00625212 -0.01634150
|
||
69 0.00000000 -0.00111292 -0.00055225 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.01364497 -0.03748673
|
||
61 62 63 64 65
|
||
1 9.96131501 -10.38538484 3.71090054 0.00000000 0.00000000
|
||
2 -2.28365725 2.30372752 -0.82460590 0.00000000 0.00000000
|
||
3 -6.55463835 6.89683005 -2.44270887 -0.00000000 0.00000000
|
||
4 -2.65120282 2.71547332 -1.00352087 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.47297143 -0.82270412
|
||
6 0.00000000 0.00000000 0.00000000 -0.82270412 0.47297143
|
||
7 -0.31332230 0.04675438 0.83741332 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 3.16396102 5.50351162
|
||
9 0.00000000 0.00000000 0.00000000 5.50351162 -3.16396102
|
||
10 2.18213893 -0.37129894 -5.75718880 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.23206225 -0.40365771
|
||
12 0.00000000 0.00000000 0.00000000 -0.40365771 0.23206225
|
||
13 -0.16202619 0.00599555 0.39892233 0.00000000 0.00000000
|
||
14 -0.38247940 0.42323483 -0.15860806 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00070830 -0.00123204
|
||
17 -0.38247940 0.42323483 -0.15860806 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00123204 0.00070830
|
||
19 -0.38211511 0.43308192 -0.14379683 0.00000000 0.00000000
|
||
20 0.64276655 -0.67795890 0.24687689 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00056997 0.00099144
|
||
23 0.64276655 -0.67795890 0.24687689 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00099144 -0.00056997
|
||
25 0.64051486 -0.68830210 0.23423493 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -1.77713273 -3.09121086
|
||
27 0.00000000 0.00000000 0.00000000 -1.38243152 0.79475792
|
||
28 -0.55179383 0.09842009 1.45620173 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.79475792 -1.38243152
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.79464776 -1.38223991
|
||
32 0.00000000 0.00000000 0.00000000 -3.09121086 1.77713273
|
||
33 -0.55179383 0.09842009 1.45620173 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.38223991 0.79464776
|
||
35 -1.23355587 0.21893046 3.25387113 0.00000000 0.00000000
|
||
36 9.96120329 10.38542174 3.71109613 0.00000000 0.00000000
|
||
37 -2.28363247 -2.30373649 -0.82464935 0.00000000 0.00000000
|
||
38 -6.55456417 -6.89685428 -2.44283844 0.00000000 0.00000000
|
||
39 -2.65117359 -2.71548285 -1.00357222 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.47296113 -0.82268620
|
||
41 0.00000000 0.00000000 0.00000000 -0.82268620 0.47296113
|
||
42 0.31332126 0.04677369 -0.83740927 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 3.16389291 5.50339315
|
||
44 0.00000000 0.00000000 0.00000000 5.50339315 -3.16389291
|
||
45 -2.18213173 -0.37143204 5.75716205 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.23205717 -0.40364888
|
||
47 0.00000000 0.00000000 0.00000000 -0.40364888 0.23205717
|
||
48 0.16202586 0.00600489 -0.39892061 0.00000000 0.00000000
|
||
49 -0.38247484 -0.42323594 -0.15861606 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00070832 0.00123207
|
||
52 -0.38247484 -0.42323594 -0.15861606 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00123207 -0.00070832
|
||
54 -0.38211045 -0.43308331 -0.14380493 0.00000000 0.00000000
|
||
55 0.64275925 0.67796113 0.24688963 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00056999 -0.00099146
|
||
58 0.64275925 0.67796113 0.24688963 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00099146 0.00056999
|
||
60 0.64050746 0.68830455 0.23424780 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.77709458 -3.09114449
|
||
62 0.00000000 0.00000000 0.00000000 -1.38240184 0.79474086
|
||
63 0.55179198 0.09845376 -1.45619500 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.79474086 -1.38240184
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.79463070 -1.38221023
|
||
67 0.00000000 0.00000000 0.00000000 -3.09114449 1.77709458
|
||
68 0.55179198 0.09845376 -1.45619500 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -1.38221023 0.79463070
|
||
70 1.23355175 0.21900570 -3.25385608 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.71118303 53.90141751 -54.49022659
|
||
2 0.00000000 0.00000000 0.12488745 -26.14596014 26.37510974
|
||
3 0.00000000 0.00000000 0.57342066 -31.73408284 32.21127913
|
||
4 0.00000000 0.00000000 0.11496862 -15.19923013 15.23700782
|
||
5 -0.37726495 -0.89512326 0.00000000 0.00000000 0.00000000
|
||
6 0.89512326 -0.37726495 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.08861246 0.01832765 -0.04570997
|
||
8 2.49556694 5.92114371 0.00000000 0.00000000 0.00000000
|
||
9 -5.92114371 2.49556694 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.82535968 -0.07031009 0.16956596
|
||
11 -0.18606668 -0.44147385 0.00000000 0.00000000 0.00000000
|
||
12 0.44147385 -0.18606668 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.55782179 -0.01559873 -0.06296621
|
||
14 0.00000000 0.00000000 0.02323112 3.49711686 -3.52636906
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00056126 0.00133167 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02323112 3.49711686 -3.52636906
|
||
18 -0.00133167 0.00056126 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.04787294 3.50050868 -3.51923419
|
||
20 0.00000000 0.00000000 -0.05293584 3.25210485 -3.30473330
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00045298 -0.00107477 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.05293584 3.25210485 -3.30473330
|
||
24 0.00107477 -0.00045298 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.07387082 3.24322532 -3.31988343
|
||
26 -1.39816476 -3.31737624 0.00000000 0.00000000 0.00000000
|
||
27 1.48357576 -0.62527829 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.68702709 0.01729999 -0.03085676
|
||
29 -0.62527829 -1.48357576 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.62536542 -1.48378249 0.00000000 0.00000000 0.00000000
|
||
32 3.31737624 -1.39816476 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.68702709 0.01729999 -0.03085676
|
||
34 1.48378249 -0.62536542 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.77623592 0.03823326 -0.07041639
|
||
36 0.00000000 0.00000000 0.71118904 53.90138891 54.49025486
|
||
37 0.00000000 0.00000000 -0.12488872 -26.14594630 -26.37512346
|
||
38 0.00000000 0.00000000 -0.57342460 -31.73406594 -32.21129577
|
||
39 0.00000000 0.00000000 -0.11497027 -15.19922213 -15.23701579
|
||
40 0.37727277 0.89514181 0.00000000 0.00000000 0.00000000
|
||
41 -0.89514181 0.37727277 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.08861497 -0.01832762 -0.04570998
|
||
43 -2.49561928 -5.92126790 0.00000000 0.00000000 0.00000000
|
||
44 5.92126790 -2.49561928 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.82537708 0.07031002 0.16956601
|
||
46 0.18607052 0.44148296 0.00000000 0.00000000 0.00000000
|
||
47 -0.44148296 0.18607052 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.55782300 0.01559876 -0.06296621
|
||
49 0.00000000 0.00000000 -0.02323141 3.49711501 3.52637089
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00056124 0.00133164 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02323141 3.49711501 3.52637089
|
||
53 -0.00133164 0.00056124 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.04787319 3.50050683 3.51923602
|
||
55 0.00000000 0.00000000 0.05293624 3.25210311 3.30473500
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00045297 -0.00107474 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.05293624 3.25210311 3.30473500
|
||
59 0.00107474 -0.00045297 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.07387118 3.24322358 3.31988513
|
||
61 1.39819416 3.31744600 0.00000000 0.00000000 0.00000000
|
||
62 -1.48360695 0.62529144 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.68703149 -0.01729998 -0.03085677
|
||
64 0.62529144 1.48360695 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.62537857 1.48381369 0.00000000 0.00000000 0.00000000
|
||
67 -3.31744600 1.39819416 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.68703149 -0.01729998 -0.03085677
|
||
69 -1.48381369 0.62537857 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.77624576 -0.03823323 -0.07041642
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50679096
|
||
2 -0.49321359
|
||
3 0.22705132
|
||
4 0.26215642
|
||
5 0.43237904
|
||
6 0.47106703
|
||
7 0.47106703
|
||
8 0.48565912
|
||
9 0.48565912
|
||
10 0.56599417
|
||
11 1.12528080
|
||
12 1.13087513
|
||
13 1.75597872
|
||
14 1.81413863
|
||
15 1.81413863
|
||
16 1.83725077
|
||
17 1.83725077
|
||
18 1.93470078
|
||
19 2.06797597
|
||
20 2.06797597
|
||
21 2.06825453
|
||
22 2.06825453
|
||
23 2.06828133
|
||
24 2.06828133
|
||
25 2.06865145
|
||
26 2.06865145
|
||
27 2.07020608
|
||
28 2.09053776
|
||
29 3.03976242
|
||
30 3.07641165
|
||
31 4.37177966
|
||
32 4.41966863
|
||
33 4.41966863
|
||
34 4.44267533
|
||
35 4.44267533
|
||
36 4.55078484
|
||
37 6.05521890
|
||
38 6.05521890
|
||
39 6.05522209
|
||
40 6.05522209
|
||
41 6.05523104
|
||
42 6.05523104
|
||
43 6.05523144
|
||
44 6.05523144
|
||
45 6.05524728
|
||
46 6.05524728
|
||
47 6.05524744
|
||
48 6.05524744
|
||
49 6.05530991
|
||
50 6.05547913
|
||
51 8.12100515
|
||
52 8.12100515
|
||
53 8.12116361
|
||
54 8.12116361
|
||
55 8.12117645
|
||
56 8.12117645
|
||
57 8.12132130
|
||
58 8.12132130
|
||
59 8.12153089
|
||
60 8.12613740
|
||
61 9.62841441
|
||
62 9.65203439
|
||
63 9.67420265
|
||
64 9.69493362
|
||
65 9.69493362
|
||
66 9.70625931
|
||
67 9.70625931
|
||
68 9.75866290
|
||
69 22.25808119
|
||
70 22.61046511
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03060065
|
||
2 0.06635567
|
||
3 0.35219764
|
||
4 0.36120431
|
||
5 0.49641449
|
||
6 0.53706414
|
||
7 0.53706414
|
||
8 0.55240513
|
||
9 0.55240513
|
||
10 0.63579983
|
||
11 1.21897258
|
||
12 1.22688023
|
||
13 1.82732711
|
||
14 1.88343609
|
||
15 1.88343609
|
||
16 1.90589307
|
||
17 1.90589307
|
||
18 1.99864475
|
||
19 2.11284437
|
||
20 2.11284437
|
||
21 2.11308305
|
||
22 2.11308305
|
||
23 2.11310706
|
||
24 2.11310706
|
||
25 2.11344223
|
||
26 2.11344223
|
||
27 2.11525443
|
||
28 2.13684923
|
||
29 3.11598989
|
||
30 3.15176077
|
||
31 4.42109226
|
||
32 4.46811403
|
||
33 4.46811403
|
||
34 4.49073383
|
||
35 4.49073383
|
||
36 4.59712825
|
||
37 6.08695676
|
||
38 6.08695676
|
||
39 6.08695697
|
||
40 6.08695697
|
||
41 6.08696803
|
||
42 6.08696803
|
||
43 6.08696820
|
||
44 6.08696820
|
||
45 6.08698596
|
||
46 6.08698596
|
||
47 6.08698613
|
||
48 6.08698613
|
||
49 6.08704905
|
||
50 6.08720915
|
||
51 8.16520758
|
||
52 8.16520758
|
||
53 8.16536087
|
||
54 8.16536087
|
||
55 8.16537303
|
||
56 8.16537303
|
||
57 8.16551289
|
||
58 8.16551289
|
||
59 8.16574169
|
||
60 8.17028469
|
||
61 9.68906843
|
||
62 9.71380141
|
||
63 9.71908811
|
||
64 9.73809468
|
||
65 9.73809468
|
||
66 9.74929468
|
||
67 9.74929468
|
||
68 9.80119384
|
||
69 22.27008597
|
||
70 22.62254828
|
||
|
||
Total CPU time for UHF = 1.192 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.134 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 | 0.738743 | 20.102234 |
|
||
| 2 | 0.746473 | 20.312570 |
|
||
| 3 | 0.790350 | 21.506517 |
|
||
| 4 | 0.797802 | 21.709288 |
|
||
| 5 | 0.948107 | 25.799311 |
|
||
| 6 | 0.966016 | 26.286625 |
|
||
| 7 | 0.975225 | 26.537234 |
|
||
| 8 | 0.975225 | 26.537234 |
|
||
| 9 | 0.978398 | 26.623552 |
|
||
| 10 | 0.978398 | 26.623552 |
|
||
| 11 | 1.042004 | 28.354363 |
|
||
| 12 | 1.042004 | 28.354363 |
|
||
| 13 | 1.045093 | 28.438425 |
|
||
| 14 | 1.045093 | 28.438425 |
|
||
| 15 | 1.102256 | 29.993912 |
|
||
| 16 | 1.108564 | 30.165558 |
|
||
| 17 | 1.627094 | 44.275475 |
|
||
| 18 | 1.628152 | 44.304278 |
|
||
| 19 | 1.705133 | 46.399043 |
|
||
| 20 | 1.706100 | 46.425349 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.790484 0.832686| 0.022491 -0.706261| 0.964589 0.983728| -13.768789 0.137917|
|
||
| 2| -13.421025 1.805630| 0.009489 -0.827522| 0.964317 0.980724| -13.411875 0.994059|
|
||
| 3| 6.178381 9.583786| -0.165768 -1.064674| 0.993618 0.967429| 6.013671 8.553790|
|
||
| 4| 7.133640 9.828870| -0.135042 -0.910490| 0.994951 0.971654| 6.999279 8.944189|
|
||
| 5| 11.765633 13.508126| -0.258492 -0.532889| 0.991433 0.979728| 11.509356 12.986040|
|
||
| 6| 12.818387 14.614260| -0.281802 -0.561283| 0.990859 0.979100| 12.539161 14.064707|
|
||
| 7| 12.818387 14.614260| -0.281802 -0.561283| 0.990859 0.979100| 12.539161 14.064707|
|
||
| 8| 13.215458 15.031709| -0.293181 -0.580210| 0.990486 0.978102| 12.925066 14.464205|
|
||
| 9| 13.215458 15.031709| -0.293181 -0.580210| 0.990486 0.978102| 12.925066 14.464205|
|
||
| 10| 15.401486 17.300995| -0.359697 -0.706934| 0.988030 0.966515| 15.046095 16.617733|
|
||
| 11| 30.620450 33.169933| -0.530258 -0.326435| 0.810339 0.581907| 30.190762 32.979978|
|
||
| 12| 30.772680 33.385111| -0.582610 -0.559314| 0.808883 0.486532| 30.301417 33.112988|
|
||
| 13| 47.782615 49.724103| -0.687701 -0.821777| 0.931551 0.911222| 47.141986 48.975282|
|
||
| 14| 49.365227 51.250907| -0.826651 -1.014352| 0.949075 0.933163| 48.580672 50.304351|
|
||
| 15| 49.365227 51.250907| -0.826651 -1.014352| 0.949075 0.933163| 48.580672 50.304351|
|
||
| 16| 49.994140 51.861992| -0.865348 -1.064844| 0.946729 0.931111| 49.174890 50.870505|
|
||
| 17| 49.994140 51.861992| -0.865348 -1.064844| 0.946729 0.931111| 49.174890 50.870505|
|
||
| 18| 52.645890 54.385894| -0.946583 -1.182427| 0.766199 0.836736| 51.920619 53.396514|
|
||
| 19| 56.272492 57.493424| -0.551580 -0.647462| 0.949804 0.947190| 55.748600 56.880154|
|
||
| 20| 56.272492 57.493424| -0.551580 -0.647462| 0.949804 0.947190| 55.748600 56.880154|
|
||
| 21| 56.280073 57.499918| -0.560060 -0.660114| 0.955696 0.950932| 55.744825 56.872194|
|
||
| 22| 56.280073 57.499918| -0.560060 -0.660114| 0.955696 0.950932| 55.744825 56.872194|
|
||
| 23| 56.280802 57.500572| -0.558639 -0.658568| 0.955600 0.950824| 55.746966 56.874390|
|
||
| 24| 56.280802 57.500572| -0.558639 -0.658568| 0.955600 0.950824| 55.746966 56.874390|
|
||
| 25| 56.290873 57.509692| -0.539316 -0.635780| 0.951363 0.947135| 55.777788 56.907523|
|
||
| 26| 56.290873 57.509692| -0.539316 -0.635780| 0.951363 0.947135| 55.777788 56.907523|
|
||
| 27| 56.333177 57.559005| -0.579984 -0.666641| 0.846867 0.921519| 55.842007 56.944683|
|
||
| 28| 56.886430 58.146629| -0.702803 -0.809870| 0.697116 0.896589| 56.396495 57.420509|
|
||
| 29| 82.716149 84.790404| -1.445988 1.709794| 0.090426 0.144670| 82.585394 85.037760|
|
||
| 30| 83.713425 85.763779| 0.693125 0.358294| 0.536490 0.612264| 84.085280 85.983149|
|
||
| 31| 118.962184 120.304048| -0.531783 -0.535874| 0.803115 0.807218| 118.535101 119.871481|
|
||
| 32| 120.265309 121.583576| -0.681208 -0.732018| 0.783693 0.885893| 119.731452 120.935085|
|
||
| 33| 120.265309 121.583576| -0.681208 -0.732018| 0.783693 0.885893| 119.731452 120.935085|
|
||
| 34| 120.891353 122.199092| -0.690626 -0.800703| 0.790189 0.769555| 120.345628 121.582907|
|
||
| 35| 120.891353 122.199092| -0.690626 -0.800703| 0.790189 0.769555| 120.345628 121.582907|
|
||
| 36| 123.833163 125.094232| -0.818494 -0.878275| 0.830265 0.889139| 123.153596 124.313323|
|
||
| 37| 164.770899 165.634530| -0.762323 -0.800723| 0.959753 0.957734| 164.039257 164.867651|
|
||
| 38| 164.770899 165.634530| -0.762323 -0.800723| 0.959753 0.957734| 164.039257 164.867651|
|
||
| 39| 164.770986 165.634536| -0.762394 -0.800752| 0.959787 0.957748| 164.039250 164.867617|
|
||
| 40| 164.770986 165.634536| -0.762394 -0.800752| 0.959787 0.957748| 164.039250 164.867617|
|
||
| 41| 164.771229 165.634837| -0.763110 -0.801544| 0.960012 0.957886| 164.038635 164.867048|
|
||
| 42| 164.771229 165.634837| -0.763110 -0.801544| 0.960012 0.957886| 164.038635 164.867048|
|
||
| 43| 164.771240 165.634841| -0.763119 -0.801544| 0.960012 0.957886| 164.038637 164.867053|
|
||
| 44| 164.771240 165.634841| -0.763119 -0.801544| 0.960012 0.957886| 164.038637 164.867053|
|
||
| 45| 164.771671 165.635325| -0.763606 -0.802081| 0.960072 0.957949| 164.038554 164.866971|
|
||
| 46| 164.771671 165.635325| -0.763606 -0.802081| 0.960072 0.957949| 164.038554 164.866971|
|
||
| 47| 164.771676 165.635329| -0.763606 -0.802081| 0.960072 0.957949| 164.038558 164.866976|
|
||
| 48| 164.771676 165.635329| -0.763606 -0.802081| 0.960072 0.957949| 164.038558 164.866976|
|
||
| 49| 164.773375 165.637041| -0.761703 -0.800241| 0.959806 0.957625| 164.042289 164.870711|
|
||
| 50| 164.777980 165.641398| -0.762580 -0.800827| 0.959009 0.957336| 164.046659 164.874737|
|
||
| 51| 220.983806 222.186615| -2.226224 -2.321646| 0.863454 0.856091| 219.061564 220.199075|
|
||
| 52| 220.983806 222.186615| -2.226224 -2.321646| 0.863454 0.856091| 219.061564 220.199075|
|
||
| 53| 220.988118 222.190787| -2.236245 -2.331559| 0.865281 0.858376| 219.053138 220.189432|
|
||
| 54| 220.988118 222.190787| -2.236245 -2.331559| 0.865281 0.858376| 219.053138 220.189432|
|
||
| 55| 220.988467 222.191118| -2.236247 -2.331559| 0.865274 0.858369| 219.053501 220.189779|
|
||
| 56| 220.988467 222.191118| -2.236247 -2.331559| 0.865274 0.858369| 219.053501 220.189779|
|
||
| 57| 220.992409 222.194923| -2.227370 -2.322917| 0.863502 0.856247| 219.069070 220.205934|
|
||
| 58| 220.992409 222.194923| -2.227370 -2.322917| 0.863502 0.856247| 219.069070 220.205934|
|
||
| 59| 220.998112 222.201149| -2.219934 -2.321591| 0.850797 0.849363| 219.109400 220.229277|
|
||
| 60| 221.123462 222.324771| -2.238284 -2.335022| 0.859621 0.853072| 219.199384 220.332828|
|
||
| 61| 262.002501 263.652981| -2.954839 -2.568222| 0.432741 0.575706| 260.723822 262.174441|
|
||
| 62| 262.645234 264.326000| -2.742006 -2.910166| 0.822785 0.855683| 260.389152 261.835821|
|
||
| 63| 263.248463 264.469858| -1.683426 -1.842382| 0.928338 0.916114| 261.685675 262.782026|
|
||
| 64| 263.812581 264.987053| -1.693355 -1.760987| 0.929862 0.926724| 262.237995 263.355105|
|
||
| 65| 263.812581 264.987053| -1.693355 -1.760987| 0.929862 0.926724| 262.237995 263.355105|
|
||
| 66| 264.120769 265.291821| -1.714845 -1.783145| 0.928760 0.925442| 262.528089 263.641624|
|
||
| 67| 264.120769 265.291821| -1.714845 -1.783145| 0.928760 0.925442| 262.528089 263.641624|
|
||
| 68| 265.546743 266.704069| -1.792877 -1.866509| 0.914566 0.915758| 263.907038 264.994800|
|
||
| 69| 605.673239 605.999906| -0.849289 -0.852376| 0.972457 0.972243| 604.847342 605.171189|
|
||
| 70| 615.262094 615.590894| -1.287205 -1.294797| 0.933269 0.932305| 614.060787 614.383748|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.137917 eV
|
||
UG0W0 HOMO-LUMO gap : 0.137917 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028029 au
|
||
RPA@UG0W0 correlation energy: -0.028316 au
|
||
GM@UG0W0 total energy : -1.053902 au
|
||
GM@UG0W0 correlation energy: -0.054189 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023510 | 0.639752 |
|
||
| 2 | 0.023980 | 0.652527 |
|
||
| 3 | 0.358050 | 9.743043 |
|
||
| 4 | 0.358173 | 9.746383 |
|
||
| 5 | 0.458354 | 12.472459 |
|
||
| 6 | 0.459260 | 12.497113 |
|
||
| 7 | 0.578400 | 15.739062 |
|
||
| 8 | 0.582638 | 15.854384 |
|
||
| 9 | 0.597980 | 16.271852 |
|
||
| 10 | 0.597980 | 16.271852 |
|
||
| 11 | 0.598614 | 16.289119 |
|
||
| 12 | 0.598614 | 16.289119 |
|
||
| 13 | 0.701364 | 19.085085 |
|
||
| 14 | 0.701514 | 19.089166 |
|
||
| 15 | 0.872274 | 23.735792 |
|
||
| 16 | 0.872274 | 23.735792 |
|
||
| 17 | 0.873026 | 23.756242 |
|
||
| 18 | 0.873026 | 23.756242 |
|
||
| 19 | 0.883507 | 24.041452 |
|
||
| 20 | 0.889370 | 24.200978 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.639752 eV f = 0.0000 <S**2> = 0.0032
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.619253
|
||
1A -> 4B = 0.261089
|
||
2A -> 1B = -0.669087
|
||
2A -> 3B = 0.303721
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.652527 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.640994
|
||
1A -> 3B = 0.294558
|
||
2A -> 2B = -0.648838
|
||
2A -> 4B = 0.269704
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.743043 eV f = 0.0000 <S**2> = 0.2634
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.748604
|
||
1A -> 3B = 0.138509
|
||
2A -> 2B = -0.630466
|
||
2A -> 4B = 0.106847
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.746383 eV f = 0.0000 <S**2> = 0.2811
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.639030
|
||
1A -> 4B = -0.135643
|
||
2A -> 1B = -0.728645
|
||
2A -> 3B = -0.179492
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.472459 eV f = 0.0000 <S**2> = 0.9665
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.152888
|
||
1A -> 3B = 0.630282
|
||
1A -> 5B = -0.122757
|
||
2A -> 2B = 0.413016
|
||
2A -> 4B = 0.612736
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.497113 eV f = 0.0000 <S**2> = 0.9350
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.445409
|
||
1A -> 4B = -0.557869
|
||
2A -> 1B = -0.129186
|
||
2A -> 3B = -0.664205
|
||
2A -> 5B = 0.120405
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.739062 eV f = 0.0000 <S**2> = 0.9100
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.402166
|
||
1A -> 10B = -0.440672
|
||
2A -> 3B = 0.401561
|
||
2A -> 5B = 0.685175
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.854384 eV f = 0.0000 <S**2> = 0.8992
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.443893
|
||
1A -> 5B = 0.649845
|
||
2A -> 4B = -0.390289
|
||
2A -> 10B = -0.461742
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.271852 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.668982
|
||
2A -> 6B = 0.356633
|
||
2A -> 7B = 0.647901
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.271852 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.668982
|
||
2A -> 6B = -0.647901
|
||
2A -> 7B = 0.356633
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.289119 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.376126
|
||
1A -> 7B = -0.595336
|
||
2A -> 8B = -0.705386
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.289119 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.595336
|
||
1A -> 7B = 0.376126
|
||
2A -> 9B = -0.705386
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.085085 eV f = 0.0000 <S**2> = 0.8911
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.526311
|
||
1A -> 5B = 0.510936
|
||
2A -> 4B = 0.612359
|
||
2A -> 10B = -0.286552
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.089166 eV f = 0.0000 <S**2> = 0.8895
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.654122
|
||
1A -> 10B = 0.248804
|
||
2A -> 3B = 0.499760
|
||
2A -> 5B = -0.505479
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.735792 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.707841
|
||
2A -> 8B = 0.368606
|
||
2A -> 9B = 0.602053
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.735792 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.707841
|
||
2A -> 8B = 0.602053
|
||
2A -> 9B = -0.368606
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.756242 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.600562
|
||
1A -> 9B = -0.434442
|
||
2A -> 6B = 0.610618
|
||
2A -> 7B = 0.278606
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.756242 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.434442
|
||
1A -> 9B = 0.600562
|
||
2A -> 6B = -0.278606
|
||
2A -> 7B = 0.610618
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.041452 eV f = 0.0000 <S**2> = 0.9954
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.105095
|
||
1A -> 5B = -0.537412
|
||
2A -> 10B = -0.832923
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.200978 eV f = 0.0000 <S**2> = 0.9947
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.855876
|
||
2A -> 3B = 0.108391
|
||
2A -> 5B = 0.499276
|
||
|
||
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 = -0.9997134346
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.531 seconds
|
||
|
||
Total CPU time for QuAcK = 17.753 seconds
|
||
|