2683 lines
195 KiB
Plaintext
2683 lines
195 KiB
Plaintext
209 significant shell pairs computed in 0.000103 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.937659 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 6.5195551328
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------------------
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Nuclear repulsion energy = 0.1533846987
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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
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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s-type shell with K = 1
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||
Exponents Contraction
|
||
0.0898900000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
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
|
||
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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Number of shells 20
|
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------------------
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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 = 0.840 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 | -0.9926642294 | -0.6224476992 | 1.000000 |
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| 2 | -0.9989492353 | -0.6250642904 | 0.013165 |
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||
| 3 | -0.9996309641 | -0.6254296099 | 0.005371 |
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||
| 4 | -0.9997232469 | -0.6255383572 | 0.002155 |
|
||
| 5 | -0.9997367974 | -0.6255801065 | 0.000857 |
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||
| 6 | -0.9997388416 | -0.6255968093 | 0.000339 |
|
||
| 7 | -0.9997391530 | -0.6256034990 | 0.000134 |
|
||
| 8 | -0.9997392006 | -0.6256061683 | 0.000053 |
|
||
| 9 | -0.9997392079 | -0.6256072301 | 0.000021 |
|
||
| 10 | -0.9997392091 | -0.6256076515 | 0.000008 |
|
||
| 11 | -0.9997392092 | -0.6256078186 | 0.000003 |
|
||
| 12 | -0.9997392093 | -0.6256078847 | 0.000001 |
|
||
| 13 | -0.9997392093 | -0.6256079109 | 0.000001 |
|
||
| 14 | -0.9997392093 | -0.6256079212 | 0.000000 |
|
||
| 15 | -0.9997392093 | -0.6256079253 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.3062585339 au
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||
One-electron a energy: -1.3062585339 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0013361445 au
|
||
Kinetic a energy: 1.0013361445 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3075946785 au
|
||
Potential a energy: -2.3075946785 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1531346259 au
|
||
Two-electron aa energy: 0.1531346259 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7787425512 au
|
||
Hartree aa energy: 0.7787425512 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6256079253 au
|
||
Exchange a energy: -0.6256079253 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1531239080 au
|
||
Nuclear repulsion: 0.1533846987 au
|
||
UHF energy: -0.9997392093 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.434902 eV
|
||
UHF LUMO a energy: 6.143042 eV
|
||
UHF HOMOa-LUMOa gap: 19.577944 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.841981 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 -0.70676619 0.72342930 0.00504668 -0.08642551 0.05329177
|
||
2 0.00346530 -0.00347650 -0.14449307 -0.19168337 0.02812248
|
||
3 0.00628267 -0.00459623 1.64611529 1.96017161 -0.42196085
|
||
4 0.00404540 0.00032494 -1.25302007 -1.57040874 0.28612757
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00027665 -0.00025793 -0.04611380 0.06115617 -0.56302599
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00070618 0.00062509 0.16479217 -0.21841913 2.03584924
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00082359 -0.00091428 -0.10041132 0.13725737 -1.07260579
|
||
14 -0.00050526 0.00051306 -0.01571769 -0.01722846 0.00415184
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00050526 0.00051306 -0.01571769 -0.01722846 0.00415184
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00051256 0.00050388 -0.01560335 -0.01714960 0.00649880
|
||
20 -0.00069524 0.00065685 -0.17425393 -0.20603224 0.05131371
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00069524 0.00065685 -0.17425393 -0.20603224 0.05131371
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00076364 0.00058880 -0.17593790 -0.20474360 0.04164250
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00015957 -0.00014453 -0.02983001 0.03952999 -0.36782258
|
||
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 -0.00015957 -0.00014453 -0.02983001 0.03952999 -0.36782258
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00037313 -0.00033804 -0.06661101 0.08818127 -0.82323482
|
||
36 -0.70676711 -0.72342820 0.00504683 0.08642545 0.05329179
|
||
37 0.00346532 0.00347651 -0.14449311 0.19168335 0.02812236
|
||
38 0.00628271 0.00459633 1.64611563 -1.96017142 -0.42195979
|
||
39 0.00404523 -0.00032519 -1.25302034 1.57040861 0.28612677
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00027668 -0.00025787 0.04611378 0.06115635 0.56302625
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00070630 0.00062489 -0.16479209 -0.21841979 -2.03585015
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00082372 -0.00091412 0.10041128 0.13725772 1.07260640
|
||
49 -0.00050526 -0.00051306 -0.01571770 0.01722846 0.00415184
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00050526 -0.00051306 -0.01571770 0.01722846 0.00415184
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00051256 -0.00050388 -0.01560335 0.01714960 0.00649879
|
||
55 -0.00069524 -0.00065686 -0.17425397 0.20603222 0.05131359
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00069524 -0.00065686 -0.17425397 0.20603222 0.05131359
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00076364 -0.00058881 -0.17593794 0.20474357 0.04164240
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00015959 -0.00014449 0.02983000 0.03953011 0.36782274
|
||
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 0.00015959 -0.00014449 0.02983000 0.03953011 0.36782274
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00037318 -0.00033796 0.06661098 0.08818154 0.82323519
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.03298581
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.03389418
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.42591810
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.46678387
|
||
5 0.51016900 0.12545257 0.49094002 0.13218531 0.00000000
|
||
6 -0.12545257 0.51016900 0.13218531 -0.49094002 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.44032744
|
||
8 -1.84201756 -0.45295940 -1.77176775 -0.47704742 0.00000000
|
||
9 0.45295940 -1.84201756 -0.47704742 1.77176775 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.58489410
|
||
11 1.03167850 0.25369382 1.01904426 0.27437706 0.00000000
|
||
12 -0.25369382 1.03167850 0.27437706 -1.01904426 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02918802
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195621
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00024855 -0.00006112 0.00023616 0.00006358 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195621
|
||
18 0.00006112 -0.00024855 0.00006358 -0.00023616 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00534450
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.04263621
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00105375 0.00025912 -0.00099372 -0.00026756 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.04263621
|
||
24 -0.00025912 0.00105375 -0.00026756 0.00099372 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02718715
|
||
26 0.74306135 0.18272172 0.71382846 0.19219789 0.00000000
|
||
27 -0.08171564 0.33230714 0.08595351 -0.31923379 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28433383
|
||
29 0.33230714 0.08171564 0.31923379 0.08595351 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.33237825 0.08173313 0.31916570 0.08593518 0.00000000
|
||
32 -0.18272172 0.74306135 0.19219789 -0.71382846 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28433383
|
||
34 -0.08173313 0.33237825 0.08593518 -0.31916570 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63492483
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03298583
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03389423
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.42591855
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.46678409
|
||
40 0.51017227 0.12545338 -0.49093662 -0.13218439 0.00000000
|
||
41 -0.12545338 0.51017227 -0.13218439 0.49093662 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.44032703
|
||
43 -1.84202933 -0.45296229 1.77175545 0.47704411 0.00000000
|
||
44 0.45296229 -1.84202933 0.47704411 -1.77175545 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.58489262
|
||
46 1.03168530 0.25369549 -1.01903740 -0.27437522 0.00000000
|
||
47 -0.25369549 1.03168530 -0.27437522 1.01903740 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02918729
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00195621
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00024854 0.00006112 0.00023616 0.00006359 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00195621
|
||
53 -0.00006112 0.00024854 0.00006359 -0.00023616 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00534451
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.04263627
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00105374 -0.00025912 -0.00099373 -0.00026756 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.04263627
|
||
59 0.00025912 -0.00105374 -0.00026756 0.00099373 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02718719
|
||
61 0.74306609 0.18272289 -0.71382350 -0.19219656 0.00000000
|
||
62 -0.08171616 0.33230926 -0.08595291 0.31923157 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28433356
|
||
64 0.33230926 0.08171616 -0.31923157 -0.08595291 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.33238037 0.08173365 -0.31916348 -0.08593458 0.00000000
|
||
67 -0.18272289 0.74306609 -0.19219656 0.71382350 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28433356
|
||
69 -0.08173365 0.33238037 -0.08593458 0.31916348 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63492423
|
||
11 12 13 14 15
|
||
1 2.09257406 -2.02584848 0.06926591 0.00000000 0.00000000
|
||
2 0.91637756 -0.95509162 -0.00578354 0.00000000 0.00000000
|
||
3 -4.83331265 4.85463069 -0.17751507 0.00000000 0.00000000
|
||
4 0.44299210 -0.64449065 0.06983441 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.35650836 -0.83698853
|
||
6 0.00000000 0.00000000 0.00000000 -0.83698853 -1.35650836
|
||
7 -0.06763646 -0.02833096 -1.57579494 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.14819820 3.17652508
|
||
9 0.00000000 0.00000000 0.00000000 3.17652508 5.14819820
|
||
10 0.24752876 0.09934396 5.96644325 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.97582157 -0.60209836
|
||
12 0.00000000 0.00000000 0.00000000 -0.60209836 -0.97582157
|
||
13 -0.08733945 -0.10682456 -1.08444866 0.00000000 0.00000000
|
||
14 0.04513135 -0.04042775 -0.00038580 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00132655 0.00081851
|
||
17 0.04513135 -0.04042775 -0.00038580 0.00000000 0.00000000
|
||
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29 -0.00010932 0.00087260 0.00000000 0.00000000 0.00000000
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31 -0.00010788 0.00086109 0.00000000 0.00000000 0.00000000
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43 0.00077194 -0.00616152 0.00000000 0.00000000 0.00000000
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44 0.00616152 0.00077194 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 -0.00020554 0.00164055 0.00000000 0.00000000 0.00000000
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47 -0.00164055 -0.00020554 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00237046 0.75820253 0.00999673
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50 0.00000000 0.00000000 0.87549687 -0.00273717 0.85502376
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51 0.10762490 -0.85904221 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.00237046 -0.75820253 -0.00999673
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53 0.85904221 0.10762490 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 -0.00115492 -0.36940708 -0.00487057
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56 0.00000000 0.00000000 -0.42655455 0.00133359 -0.41658169
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57 -0.05243351 0.41851462 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.00115492 0.36940708 0.00487057
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59 -0.41851462 -0.05243351 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 -0.00024421 0.00194924 0.00000000 0.00000000 0.00000000
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62 -0.00087173 -0.00010921 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.00000002 0.00000740 0.00000010
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64 -0.00010921 0.00087173 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000854 -0.00000003 0.00000869
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66 -0.00010777 0.00086022 0.00000000 0.00000000 0.00000000
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67 -0.00194924 -0.00024421 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -0.00000002 -0.00000740 -0.00000010
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69 -0.00086022 -0.00010777 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
|
||
1 0.00000000 0.00000000 0.00000000 0.06388164 -0.13242953
|
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2 0.00000000 0.00000000 0.00000000 -0.03419415 0.06846282
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3 0.00000000 0.00000000 0.00000000 0.00649417 0.00004455
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4 0.00000000 0.00000000 0.00000000 -0.03856065 0.07915973
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5 0.00000000 0.00035328 0.00305210 0.00000000 0.00000000
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6 0.00000000 0.00305210 -0.00035328 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 -0.01771976 0.03956420
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8 0.00000000 -0.00076503 -0.00660929 0.00000000 0.00000000
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9 0.00000000 -0.00660929 0.00076503 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.03556972 -0.09205911
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11 0.00000000 0.00019713 0.00170304 0.00000000 0.00000000
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12 0.00000000 0.00170304 -0.00019713 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 -0.00889722 0.02481974
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14 -0.75813760 0.00000000 0.00000000 0.43259594 0.43198583
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15 0.01181862 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 -0.09954873 -0.86002918 0.00000000 0.00000000
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17 0.75813760 0.00000000 0.00000000 0.43259594 0.43198583
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18 0.00000000 -0.86002918 0.09954873 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 -0.86546479 -0.86639533
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20 0.36937710 0.00000000 0.00000000 -0.21559936 -0.20479180
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21 -0.00575822 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.04850453 0.41904415 0.00000000 0.00000000
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23 -0.36937710 0.00000000 0.00000000 -0.21559936 -0.20479180
|
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24 0.00000000 0.41904415 -0.04850453 0.00000000 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.41719975 0.42952331
|
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26 0.00000000 0.00024712 0.00213492 0.00000000 0.00000000
|
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27 0.00000000 0.00095476 -0.00011051 0.00000000 0.00000000
|
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28 0.00000770 0.00000000 0.00000000 -0.00492284 0.01369216
|
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29 0.00000000 0.00011051 0.00095476 0.00000000 0.00000000
|
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30 -0.00000012 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00011273 0.00097390 0.00000000 0.00000000
|
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32 0.00000000 0.00213492 -0.00024712 0.00000000 0.00000000
|
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33 -0.00000770 0.00000000 0.00000000 -0.00492284 0.01369216
|
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34 0.00000000 0.00097390 -0.00011273 0.00000000 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 -0.01069687 0.03142940
|
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36 0.00000000 0.00000000 0.00000000 0.06387393 0.13243328
|
||
37 0.00000000 0.00000000 0.00000000 -0.03419016 -0.06846482
|
||
38 0.00000000 0.00000000 0.00000000 0.00649416 -0.00004418
|
||
39 0.00000000 0.00000000 0.00000000 -0.03855604 -0.07916198
|
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40 0.00000000 -0.00035359 -0.00305477 0.00000000 0.00000000
|
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41 0.00000000 -0.00305477 0.00035359 0.00000000 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.01771748 0.03956519
|
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43 0.00000000 0.00076568 0.00661494 0.00000000 0.00000000
|
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44 0.00000000 0.00661494 -0.00076568 0.00000000 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 -0.03556445 -0.09206104
|
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46 0.00000000 -0.00019730 -0.00170457 0.00000000 0.00000000
|
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47 0.00000000 -0.00170457 0.00019730 0.00000000 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00889578 0.02482024
|
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49 0.74047230 0.00000000 0.00000000 0.43262115 -0.43196057
|
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50 -0.01154323 0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 -0.09945586 -0.85922689 0.00000000 0.00000000
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52 -0.74047230 0.00000000 0.00000000 0.43262115 -0.43196057
|
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53 0.00000000 -0.85922689 0.09945586 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 -0.86551536 0.86634481
|
||
55 -0.36077032 0.00000000 0.00000000 -0.21561132 0.20477922
|
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56 0.00562405 0.00000000 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.04845929 0.41865329 0.00000000 0.00000000
|
||
58 0.36077032 0.00000000 0.00000000 -0.21561132 0.20477922
|
||
59 0.00000000 0.41865329 -0.04845929 0.00000000 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.41722483 -0.42949896
|
||
61 0.00000000 -0.00024732 -0.00213669 0.00000000 0.00000000
|
||
62 0.00000000 -0.00095556 0.00011061 0.00000000 0.00000000
|
||
63 0.00000752 0.00000000 0.00000000 0.00492206 0.01369242
|
||
64 0.00000000 -0.00011061 -0.00095556 0.00000000 0.00000000
|
||
65 -0.00000012 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00011282 -0.00097467 0.00000000 0.00000000
|
||
67 0.00000000 -0.00213669 0.00024732 0.00000000 0.00000000
|
||
68 -0.00000752 0.00000000 0.00000000 0.00492206 0.01369242
|
||
69 0.00000000 -0.00097467 0.00011282 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.01069510 0.03142994
|
||
61 62 63 64 65
|
||
1 10.45623602 10.40522954 -1.88746672 0.00000000 0.00000000
|
||
2 -2.39102765 -2.31846950 0.41324105 0.00000000 0.00000000
|
||
3 -6.90038407 -6.91976579 1.23670180 0.00000000 0.00000000
|
||
4 -2.78193974 -2.71948532 0.51993010 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.79520284 -0.54316349
|
||
6 0.00000000 0.00000000 0.00000000 0.54316349 -0.79520284
|
||
7 -0.16793753 -0.05105132 -0.89368549 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.27703460 3.60447976
|
||
9 0.00000000 0.00000000 0.00000000 -3.60447976 5.27703460
|
||
10 1.15104069 0.41153167 6.09624580 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.38796634 -0.26500050
|
||
12 0.00000000 0.00000000 0.00000000 0.26500050 -0.38796634
|
||
13 -0.09289239 -0.00771620 -0.42645246 0.00000000 0.00000000
|
||
14 -0.40573333 -0.42016975 0.08629506 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00095921 -0.00065519
|
||
17 -0.40573333 -0.42016975 0.08629506 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00065519 -0.00095921
|
||
19 -0.40036368 -0.43177604 0.07358231 0.00000000 0.00000000
|
||
20 0.68425676 0.68389385 -0.12792045 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00077241 0.00052760
|
||
23 0.68425676 0.68389385 -0.12792045 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00052760 0.00077241
|
||
25 0.67797471 0.69551940 -0.11738283 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.96173648 -2.02301482
|
||
27 0.00000000 0.00000000 0.00000000 0.90471973 -1.32452882
|
||
28 -0.28941458 -0.10941703 -1.54044954 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.32452882 -0.90471973
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.32438437 -0.90462107
|
||
32 0.00000000 0.00000000 0.00000000 2.02301482 -2.96173648
|
||
33 -0.28941458 -0.10941703 -1.54044954 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.90462107 -1.32438437
|
||
35 -0.64779315 -0.24310231 -3.44259879 0.00000000 0.00000000
|
||
36 10.45636941 -10.40509848 -1.88745160 0.00000000 0.00000000
|
||
37 -2.39105735 2.31843948 0.41323760 0.00000000 0.00000000
|
||
38 -6.90047279 6.91967931 1.23669203 0.00000000 0.00000000
|
||
39 -2.78197460 2.71945048 0.51992596 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.79521966 -0.54317499
|
||
41 0.00000000 0.00000000 0.00000000 0.54317499 -0.79521966
|
||
42 0.16793828 -0.05104770 0.89368840 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 5.27714507 3.60455523
|
||
44 0.00000000 0.00000000 0.00000000 -3.60455523 5.27714507
|
||
45 -1.15104651 0.41150686 -6.09626410 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.38797458 -0.26500613
|
||
47 0.00000000 0.00000000 0.00000000 0.26500613 -0.38797458
|
||
48 0.09289253 -0.00771430 0.42645391 0.00000000 0.00000000
|
||
49 -0.40573872 0.42016469 0.08629443 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00095919 0.00065517
|
||
52 -0.40573872 0.42016469 0.08629443 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00065517 0.00095919
|
||
54 -0.40036922 0.43177103 0.07358172 0.00000000 0.00000000
|
||
55 0.68426554 -0.68388529 -0.12791948 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00077239 -0.00052758
|
||
58 0.68426554 -0.68388529 -0.12791948 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00052758 -0.00077239
|
||
60 0.67798363 -0.69551090 -0.11738190 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.96179834 -2.02305708
|
||
62 0.00000000 0.00000000 0.00000000 0.90473863 -1.32455649
|
||
63 0.28941612 -0.10941078 1.54045408 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.32455649 -0.90473863
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.32441204 -0.90463996
|
||
67 0.00000000 0.00000000 0.00000000 2.02305708 -2.96179834
|
||
68 0.28941612 -0.10941078 1.54045408 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.90463996 -1.32441204
|
||
70 0.64779657 -0.24308833 3.44260893 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.78906510 -53.94319834 54.44505105
|
||
2 0.00000000 0.00000000 0.13810757 26.16238785 -26.35833868
|
||
3 0.00000000 0.00000000 0.63044095 31.76621663 -32.17808865
|
||
4 0.00000000 0.00000000 0.13644563 15.20948498 -15.22693626
|
||
5 0.04034950 0.98206121 0.00000000 0.00000000 0.00000000
|
||
6 -0.98206121 0.04034950 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.09178938 -0.00645276 0.05556426
|
||
8 -0.26516691 -6.45386267 0.00000000 0.00000000 0.00000000
|
||
9 6.45386267 -0.26516691 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.82788924 0.02639701 -0.20592073
|
||
11 0.01977555 0.48131457 0.00000000 0.00000000 0.00000000
|
||
12 -0.48131457 0.01977555 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.55431369 0.02299783 0.06837773
|
||
14 0.00000000 0.00000000 0.02869337 -3.49851363 3.52507474
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00004840 -0.00117811 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02869337 -3.49851363 3.52507474
|
||
18 0.00117811 -0.00004840 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.05015094 -3.50330757 3.51676423
|
||
20 0.00000000 0.00000000 -0.06072850 -3.25780507 3.29967019
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00003906 0.00095061 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.06072850 -3.25780507 3.29967019
|
||
24 -0.00095061 0.00003906 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.07898710 -3.24703809 3.31629879
|
||
26 0.14849564 3.61421604 0.00000000 0.00000000 0.00000000
|
||
27 -1.61632655 0.06640927 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.68860010 -0.00864675 0.03805010
|
||
29 0.06640927 1.61632655 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.06641653 1.61650314 0.00000000 0.00000000 0.00000000
|
||
32 -3.61421604 0.14849564 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.68860010 -0.00864675 0.03805010
|
||
34 -1.61650314 0.06641653 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.77914916 -0.01827385 0.08705695
|
||
36 0.00000000 0.00000000 0.78906109 -53.94323008 -54.44501962
|
||
37 0.00000000 0.00000000 -0.13810672 26.16240322 26.35832343
|
||
38 0.00000000 0.00000000 -0.63043833 31.76623539 32.17807014
|
||
39 0.00000000 0.00000000 -0.13644452 15.20949386 15.22692740
|
||
40 -0.04034868 -0.98204132 0.00000000 0.00000000 0.00000000
|
||
41 0.98204132 -0.04034868 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.09178710 0.00645279 0.05556425
|
||
43 0.26516148 6.45373059 0.00000000 0.00000000 0.00000000
|
||
44 -6.45373059 0.26516148 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.82787359 -0.02639712 -0.20592070
|
||
46 -0.01977515 -0.48130486 0.00000000 0.00000000 0.00000000
|
||
47 0.48130486 -0.01977515 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.55431260 -0.02299779 0.06837774
|
||
49 0.00000000 0.00000000 -0.02869317 -3.49851569 -3.52507271
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00004841 -0.00117814 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02869317 -3.49851569 -3.52507271
|
||
53 0.00117814 -0.00004841 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.05015077 -3.50330962 -3.51676219
|
||
55 0.00000000 0.00000000 0.06072823 -3.25780699 -3.29966829
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00003906 0.00095063 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.06072823 -3.25780699 -3.29966829
|
||
59 -0.00095063 0.00003906 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.07898686 -3.24704003 -3.31629690
|
||
61 -0.14849260 -3.61414190 0.00000000 0.00000000 0.00000000
|
||
62 1.61629340 -0.06640791 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.68859615 0.00864676 0.03805009
|
||
64 -0.06640791 -1.61629340 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.06641516 -1.61646999 0.00000000 0.00000000 0.00000000
|
||
67 3.61414190 -0.14849260 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.68859615 0.00864676 0.03805009
|
||
69 1.61646999 -0.06641516 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.77914032 0.01827389 0.08705693
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49249838 -0.53783835 0.07671407 -0.00694670 0.06637397
|
||
2 -0.01154818 -0.01609108 -0.23431651 -0.27715891 0.04867759
|
||
3 0.52927609 0.56049676 1.95428198 2.24820732 -0.53429232
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64 0.00000000 0.00013939 0.00096894 0.00000000 0.00000000
|
||
65 0.00000006 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00014233 0.00098935 0.00000000 0.00000000
|
||
67 0.00000000 0.00216661 -0.00031170 0.00000000 0.00000000
|
||
68 0.00000857 0.00000000 0.00000000 -0.00500202 0.01384228
|
||
69 0.00000000 0.00098935 -0.00014233 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.01086528 0.03175453
|
||
61 62 63 64 65
|
||
1 10.10575482 -10.38021676 3.24671576 0.00000000 -0.00000000
|
||
2 -2.30872582 2.30872420 -0.72270901 0.00000000 0.00000000
|
||
3 -6.65641471 6.88666044 -2.12937830 0.00000000 0.00000000
|
||
4 -2.68887119 2.71706730 -0.88207935 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.78630900 -0.53357165
|
||
6 0.00000000 0.00000000 0.00000000 -0.53357165 -0.78630900
|
||
7 -0.28047554 0.06790985 0.85196717 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.25657169 3.56699166
|
||
9 0.00000000 0.00000000 0.00000000 3.56699166 5.25657169
|
||
10 1.93345316 -0.52029981 -5.85627138 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.38594974 -0.26189684
|
||
12 0.00000000 0.00000000 0.00000000 -0.26189684 -0.38594974
|
||
13 -0.14724416 0.01672089 0.40750878 0.00000000 0.00000000
|
||
14 -0.39175635 0.42074501 -0.13932153 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00095253 -0.00064636
|
||
17 -0.39175635 0.42074501 -0.13932153 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00064636 -0.00095253
|
||
19 -0.38819533 0.43178022 -0.12614649 0.00000000 0.00000000
|
||
20 0.65476129 -0.67587698 0.21483410 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00076492 0.00051906
|
||
23 0.65476129 -0.67587698 0.21483410 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00051906 0.00076492
|
||
25 0.64999219 -0.68702780 0.20368647 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 2.95205195 -2.00319625
|
||
27 0.00000000 0.00000000 0.00000000 -0.89585660 -1.32019777
|
||
28 -0.48743295 0.13633979 1.48089948 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.32019777 -0.89585660
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.32005561 -0.89576013
|
||
32 0.00000000 0.00000000 0.00000000 -2.00319625 -2.95205195
|
||
33 -0.48743295 0.13633979 1.48089948 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.89576013 -1.32005561
|
||
35 -1.09031578 0.30337394 3.30939918 0.00000000 0.00000000
|
||
36 10.10590275 10.38011555 3.24658060 0.00000000 0.00000000
|
||
37 -2.30875872 -2.30870082 -0.72267886 0.00000000 0.00000000
|
||
38 -6.65651284 -6.88659369 -2.12928897 0.00000000 0.00000000
|
||
39 -2.68890993 -2.71704061 -0.88204375 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.78632827 -0.53358473
|
||
41 0.00000000 0.00000000 0.00000000 -0.53358473 -0.78632827
|
||
42 0.28047689 0.06789453 -0.85197134 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -5.25669916 3.56707816
|
||
44 0.00000000 0.00000000 0.00000000 3.56707816 5.25669916
|
||
45 -1.93346287 -0.52019432 5.85629871 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.38595924 -0.26190328
|
||
47 0.00000000 0.00000000 0.00000000 -0.26190328 -0.38595924
|
||
48 0.14724459 0.01671337 -0.40751066 0.00000000 0.00000000
|
||
49 -0.39176236 -0.42074127 -0.13931603 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00095250 0.00064634
|
||
52 -0.39176236 -0.42074127 -0.13931603 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00064634 0.00095250
|
||
54 -0.38820148 -0.43177635 -0.12614092 0.00000000 0.00000000
|
||
55 0.65477093 0.67587050 0.21482534 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00076490 -0.00051904
|
||
58 0.65477093 0.67587050 0.21482534 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00051904 -0.00076490
|
||
60 0.65000198 0.68702123 0.20367762 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 2.95212338 -2.00324472
|
||
62 0.00000000 0.00000000 0.00000000 -0.89587827 -1.32022971
|
||
63 0.48743546 0.13631313 -1.48090634 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.32022971 -0.89587827
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.32008756 -0.89578181
|
||
67 0.00000000 0.00000000 0.00000000 -2.00324472 -2.95212338
|
||
68 0.48743546 0.13631313 -1.48090634 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.89578181 -1.32008756
|
||
70 1.09032137 0.30331436 -3.30941451 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.95800146 -53.94494370 54.44687794
|
||
2 0.00000000 0.00000000 -0.17554032 26.16258074 -26.35855568
|
||
3 0.00000000 0.00000000 -0.74057778 31.76652590 -32.17845592
|
||
4 0.00000000 0.00000000 -0.18143031 15.21010810 -15.22759193
|
||
5 -0.04106420 -0.96913931 0.00000000 0.00000000 0.00000000
|
||
6 0.96913931 -0.04106420 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.07724282 -0.00644455 0.05555151
|
||
8 0.27182034 6.41511944 0.00000000 0.00000000 0.00000000
|
||
9 -6.41511944 0.27182034 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.77951824 0.02638078 -0.20587863
|
||
11 -0.02024472 -0.47778730 0.00000000 0.00000000 0.00000000
|
||
12 0.47778730 -0.02024472 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.55006299 0.02299939 0.06836320
|
||
14 0.00000000 0.00000000 -0.03571852 -3.49841900 3.52497939
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00004937 0.00116511 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.03571852 -3.49841900 3.52497939
|
||
18 -0.00116511 0.00004937 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.05716709 -3.50321755 3.51666445
|
||
20 0.00000000 0.00000000 0.07119607 -3.25756236 3.29943567
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00003975 -0.00093822 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.07119607 -3.25756236 3.29943567
|
||
24 0.00093822 -0.00003975 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.08944611 -3.24679004 3.31606572
|
||
26 -0.15231464 -3.59471498 0.00000000 0.00000000 0.00000000
|
||
27 1.60760541 -0.06811718 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.67754267 -0.00864537 0.03804165
|
||
29 -0.06811718 -1.60760541 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.06812453 -1.60777883 0.00000000 0.00000000 0.00000000
|
||
32 3.59471498 -0.15231464 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.67754267 -0.00864537 0.03804165
|
||
34 1.60777883 -0.06812453 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.75440478 -0.01826677 0.08704080
|
||
36 0.00000000 0.00000000 -0.95799511 -53.94497659 -54.44684538
|
||
37 0.00000000 0.00000000 0.17553896 26.16259665 26.35853988
|
||
38 0.00000000 0.00000000 0.74057364 31.76654534 32.17843674
|
||
39 0.00000000 0.00000000 0.18142856 15.21011729 15.22758274
|
||
40 0.04106324 0.96911658 0.00000000 0.00000000 0.00000000
|
||
41 -0.96911658 0.04106324 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.07724022 0.00644458 0.05555150
|
||
43 -0.27181389 -6.41496739 0.00000000 0.00000000 0.00000000
|
||
44 6.41496739 -0.27181389 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.77950019 -0.02638088 -0.20587860
|
||
46 0.02024425 0.47777614 0.00000000 0.00000000 0.00000000
|
||
47 -0.47777614 0.02024425 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.55006173 -0.02299935 0.06836321
|
||
49 0.00000000 0.00000000 0.03571822 -3.49842113 -3.52497728
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00004937 0.00116514 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.03571822 -3.49842113 -3.52497728
|
||
53 -0.00116514 0.00004937 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.05716683 -3.50321967 -3.51666234
|
||
55 0.00000000 0.00000000 -0.07119565 -3.25756435 -3.29943370
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00003976 -0.00093824 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.07119565 -3.25756435 -3.29943370
|
||
59 0.00093824 -0.00003976 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.08944573 -3.24679205 -3.31606377
|
||
61 0.15231103 3.59462959 0.00000000 0.00000000 0.00000000
|
||
62 -1.60756722 0.06811556 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.67753810 0.00864538 0.03804164
|
||
64 0.06811556 1.60756722 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.06812291 1.60774064 0.00000000 0.00000000 0.00000000
|
||
67 -3.59462959 0.15231103 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.67753810 0.00864538 0.03804164
|
||
69 -1.60774064 0.06812291 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.75439458 0.01826681 0.08704078
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50626572
|
||
2 -0.49372355
|
||
3 0.22575262
|
||
4 0.26241312
|
||
5 0.43683921
|
||
6 0.47197897
|
||
7 0.47197897
|
||
8 0.48474956
|
||
9 0.48474956
|
||
10 0.55900187
|
||
11 1.12742817
|
||
12 1.12920142
|
||
13 1.75955551
|
||
14 1.81546266
|
||
15 1.81546266
|
||
16 1.83588611
|
||
17 1.83588611
|
||
18 1.92952852
|
||
19 2.06803542
|
||
20 2.06803542
|
||
21 2.06824718
|
||
22 2.06824718
|
||
23 2.06826588
|
||
24 2.06826588
|
||
25 2.06852569
|
||
26 2.06852569
|
||
27 2.07010887
|
||
28 2.08541999
|
||
29 3.04304325
|
||
30 3.07347346
|
||
31 4.37237797
|
||
32 4.42086293
|
||
33 4.42086293
|
||
34 4.44134091
|
||
35 4.44134091
|
||
36 4.54312364
|
||
37 6.05519866
|
||
38 6.05519866
|
||
39 6.05520127
|
||
40 6.05520127
|
||
41 6.05520927
|
||
42 6.05520927
|
||
43 6.05520961
|
||
44 6.05520961
|
||
45 6.05522308
|
||
46 6.05522308
|
||
47 6.05522324
|
||
48 6.05522324
|
||
49 6.05527856
|
||
50 6.05541459
|
||
51 8.12101714
|
||
52 8.12101714
|
||
53 8.12113198
|
||
54 8.12113198
|
||
55 8.12114080
|
||
56 8.12114080
|
||
57 8.12124013
|
||
58 8.12124013
|
||
59 8.12168172
|
||
60 8.12525082
|
||
61 9.63130100
|
||
62 9.64983208
|
||
63 9.67324660
|
||
64 9.69548858
|
||
65 9.69548858
|
||
66 9.70558390
|
||
67 9.70558390
|
||
68 9.75550054
|
||
69 22.28023560
|
||
70 22.58788298
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03094222
|
||
2 0.06557470
|
||
3 0.35068544
|
||
4 0.36144662
|
||
5 0.50121237
|
||
6 0.53801796
|
||
7 0.53801796
|
||
8 0.55144176
|
||
9 0.55144176
|
||
10 0.62881628
|
||
11 1.22119836
|
||
12 1.22508138
|
||
13 1.83068553
|
||
14 1.88470799
|
||
15 1.88470799
|
||
16 1.90456106
|
||
17 1.90456106
|
||
18 1.99419560
|
||
19 2.11289252
|
||
20 2.11289252
|
||
21 2.11307089
|
||
22 2.11307089
|
||
23 2.11308739
|
||
24 2.11308739
|
||
25 2.11331577
|
||
26 2.11331577
|
||
27 2.11510875
|
||
28 2.13129130
|
||
29 3.11914692
|
||
30 3.14889089
|
||
31 4.42165605
|
||
32 4.46928042
|
||
33 4.46928042
|
||
34 4.48941420
|
||
35 4.48941420
|
||
36 4.58958780
|
||
37 6.08693268
|
||
38 6.08693268
|
||
39 6.08693286
|
||
40 6.08693286
|
||
41 6.08694263
|
||
42 6.08694263
|
||
43 6.08694280
|
||
44 6.08694280
|
||
45 6.08695793
|
||
46 6.08695793
|
||
47 6.08695810
|
||
48 6.08695810
|
||
49 6.08701367
|
||
50 6.08714208
|
||
51 8.16521255
|
||
52 8.16521255
|
||
53 8.16532315
|
||
54 8.16532315
|
||
55 8.16533142
|
||
56 8.16533142
|
||
57 8.16542661
|
||
58 8.16542661
|
||
59 8.16588312
|
||
60 8.16940022
|
||
61 9.69233945
|
||
62 9.71155441
|
||
63 9.71770612
|
||
64 9.73863683
|
||
65 9.73863683
|
||
66 9.74862007
|
||
67 9.74862007
|
||
68 9.79812209
|
||
69 22.29224103
|
||
70 22.59995667
|
||
|
||
Total CPU time for UHF = 1.182 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.507 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 | 0.737836 | 20.077544 |
|
||
| 2 | 0.745286 | 20.280261 |
|
||
| 3 | 0.790326 | 21.505878 |
|
||
| 4 | 0.797468 | 21.700203 |
|
||
| 5 | 0.952955 | 25.931216 |
|
||
| 6 | 0.969267 | 26.375099 |
|
||
| 7 | 0.975815 | 26.553273 |
|
||
| 8 | 0.975815 | 26.553273 |
|
||
| 9 | 0.978391 | 26.623374 |
|
||
| 10 | 0.978391 | 26.623374 |
|
||
| 11 | 1.041533 | 28.341564 |
|
||
| 12 | 1.041533 | 28.341564 |
|
||
| 13 | 1.044945 | 28.434409 |
|
||
| 14 | 1.044945 | 28.434409 |
|
||
| 15 | 1.096281 | 29.831322 |
|
||
| 16 | 1.101487 | 29.972991 |
|
||
| 17 | 1.627853 | 44.296134 |
|
||
| 18 | 1.628297 | 44.308220 |
|
||
| 19 | 1.705441 | 46.407419 |
|
||
| 20 | 1.705804 | 46.417294 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.776192 0.841981| 0.021203 -0.703015| 0.964618 0.983812| -13.755739 0.150347|
|
||
| 2| -13.434902 1.784378| 0.009335 -0.826267| 0.964332 0.980764| -13.425900 0.974005|
|
||
| 3| 6.143042 9.542637| -0.163562 -1.063540| 0.993695 0.967500| 5.980511 8.513662|
|
||
| 4| 7.140625 9.835463| -0.135107 -0.908188| 0.994950 0.971706| 7.006200 8.952972|
|
||
| 5| 11.887000 13.638683| -0.259879 -0.537681| 0.991403 0.979488| 11.629355 13.112031|
|
||
| 6| 12.843202 14.640214| -0.281733 -0.561608| 0.990864 0.979068| 12.564043 14.090362|
|
||
| 7| 12.843202 14.640214| -0.281733 -0.561608| 0.990864 0.979068| 12.564043 14.090362|
|
||
| 8| 13.190707 15.005494| -0.291811 -0.578258| 0.990534 0.978197| 12.901659 14.439844|
|
||
| 9| 13.190707 15.005494| -0.291811 -0.578258| 0.990534 0.978197| 12.901659 14.439844|
|
||
| 10| 15.211216 17.110963| -0.353991 -0.699270| 0.988255 0.967413| 14.861382 16.434480|
|
||
| 11| 30.678883 33.230500| -0.546603 -0.386181| 0.818368 0.601683| 30.231561 32.998141|
|
||
| 12| 30.727136 33.336162| -0.575657 -0.518794| 0.811566 0.554438| 30.259952 33.048523|
|
||
| 13| 47.879944 49.815491| -0.704889 -0.843612| 0.937991 0.918514| 47.218764 49.040622|
|
||
| 14| 49.401255 51.285517| -0.828299 -1.016501| 0.949112 0.933212| 48.615106 50.336906|
|
||
| 15| 49.401255 51.285517| -0.828299 -1.016501| 0.949112 0.933212| 48.615106 50.336906|
|
||
| 16| 49.957006 51.825746| -0.862036 -1.060696| 0.946936 0.931284| 49.140713 50.837937|
|
||
| 17| 49.957006 51.825746| -0.862036 -1.060696| 0.946936 0.931284| 49.140713 50.837937|
|
||
| 18| 52.505145 54.264826| -1.017761 -1.176976| 0.715008 0.810237| 51.777438 53.311197|
|
||
| 19| 56.274110 57.494734| -0.554098 -0.649365| 0.948893 0.947120| 55.748330 56.879707|
|
||
| 20| 56.274110 57.494734| -0.554098 -0.649365| 0.948893 0.947120| 55.748330 56.879707|
|
||
| 21| 56.279872 57.499588| -0.559375 -0.659411| 0.955717 0.950954| 55.745268 56.872518|
|
||
| 22| 56.279872 57.499588| -0.559375 -0.659411| 0.955717 0.950954| 55.745268 56.872518|
|
||
| 23| 56.280381 57.500037| -0.558167 -0.658097| 0.955637 0.950863| 55.746976 56.874277|
|
||
| 24| 56.280381 57.500037| -0.558167 -0.658097| 0.955637 0.950863| 55.746976 56.874277|
|
||
| 25| 56.287451 57.506251| -0.542775 -0.638879| 0.950665 0.947171| 55.771454 56.901124|
|
||
| 26| 56.287451 57.506251| -0.542775 -0.638879| 0.950665 0.947171| 55.771454 56.901124|
|
||
| 27| 56.330531 57.555041| -0.561616 -0.664050| 0.842711 0.927970| 55.857251 56.938822|
|
||
| 28| 56.747168 57.995390| -0.609091 -0.751032| 0.777462 0.907429| 56.273623 57.313882|
|
||
| 29| 82.805425 84.876311| 1.607084 0.893231| 0.206235 0.415488| 83.136861 85.247438|
|
||
| 30| 83.633473 85.685686| 0.641138 0.353277| 0.581988 0.635371| 84.006607 85.910147|
|
||
| 31| 118.978465 120.319390| -0.539205 -0.554587| 0.801381 0.839345| 118.546357 119.853900|
|
||
| 32| 120.297808 121.615315| -0.686719 -0.733817| 0.791830 0.864742| 119.754043 120.980753|
|
||
| 33| 120.297808 121.615315| -0.686719 -0.733817| 0.791830 0.864742| 119.754043 120.980753|
|
||
| 34| 120.855042 122.163183| -0.683262 -0.789736| 0.773073 0.793436| 120.326831 121.536577|
|
||
| 35| 120.855042 122.163183| -0.683262 -0.789736| 0.773073 0.793436| 120.326831 121.536577|
|
||
| 36| 123.624691 124.889045| -0.814866 -0.873264| 0.816972 0.876061| 122.958968 124.124012|
|
||
| 37| 164.770348 165.633875| -0.762046 -0.800469| 0.959773 0.957759| 164.038957 164.867218|
|
||
| 38| 164.770348 165.633875| -0.762046 -0.800469| 0.959773 0.957759| 164.038957 164.867218|
|
||
| 39| 164.770419 165.633880| -0.762127 -0.800482| 0.959782 0.957768| 164.038943 164.867203|
|
||
| 40| 164.770419 165.633880| -0.762127 -0.800482| 0.959782 0.957768| 164.038943 164.867203|
|
||
| 41| 164.770637 165.634145| -0.762748 -0.801177| 0.960025 0.957901| 164.038379 164.866697|
|
||
| 42| 164.770637 165.634145| -0.762748 -0.801177| 0.960025 0.957901| 164.038379 164.866697|
|
||
| 43| 164.770646 165.634150| -0.762755 -0.801177| 0.960025 0.957901| 164.038382 164.866702|
|
||
| 44| 164.770646 165.634150| -0.762755 -0.801177| 0.960025 0.957901| 164.038382 164.866702|
|
||
| 45| 164.771013 165.634562| -0.763161 -0.801627| 0.960078 0.957956| 164.038318 164.866639|
|
||
| 46| 164.771013 165.634562| -0.763161 -0.801627| 0.960078 0.957956| 164.038318 164.866639|
|
||
| 47| 164.771017 165.634567| -0.763161 -0.801626| 0.960078 0.957956| 164.038322 164.866644|
|
||
| 48| 164.771017 165.634567| -0.763161 -0.801626| 0.960078 0.957956| 164.038322 164.866644|
|
||
| 49| 164.772522 165.636079| -0.761499 -0.800061| 0.959830 0.957637| 164.041613 164.869911|
|
||
| 50| 164.776224 165.639573| -0.762130 -0.800490| 0.959310 0.957478| 164.045105 164.873121|
|
||
| 51| 220.984132 222.186751| -2.226214 -2.321424| 0.864002 0.856718| 219.060679 220.197946|
|
||
| 52| 220.984132 222.186751| -2.226214 -2.321424| 0.864002 0.856718| 219.060679 220.197946|
|
||
| 53| 220.987257 222.189760| -2.235097 -2.330236| 0.865635 0.858790| 219.052479 220.188576|
|
||
| 54| 220.987257 222.189760| -2.235097 -2.330236| 0.865635 0.858790| 219.052479 220.188576|
|
||
| 55| 220.987497 222.189985| -2.235090 -2.330227| 0.865630 0.858785| 219.052736 220.188820|
|
||
| 56| 220.987497 222.189985| -2.235090 -2.330227| 0.865630 0.858785| 219.052736 220.188820|
|
||
| 57| 220.990200 222.192576| -2.226995 -2.322303| 0.864057 0.856870| 219.065949 220.202663|
|
||
| 58| 220.990200 222.192576| -2.226995 -2.322303| 0.864057 0.856870| 219.065949 220.202663|
|
||
| 59| 221.002217 222.204998| -2.224572 -2.323405| 0.857755 0.851975| 219.094077 220.225515|
|
||
| 60| 221.099337 222.300703| -2.236287 -2.332467| 0.861736 0.854704| 219.172248 220.307135|
|
||
| 61| 262.081049 263.741990| -2.584108 -2.721041| 0.671142 0.826008| 260.346745 261.494389|
|
||
| 62| 262.585306 264.264856| -2.754381 -2.909495| 0.854827 0.867500| 260.230785 261.740870|
|
||
| 63| 263.222447 264.432252| -1.665397 -1.808746| 0.930299 0.920610| 261.673131 262.767103|
|
||
| 64| 263.827682 265.001806| -1.694317 -1.761949| 0.929672 0.926609| 262.252524 263.369168|
|
||
| 65| 263.827682 265.001806| -1.694317 -1.761949| 0.929672 0.926609| 262.252524 263.369168|
|
||
| 66| 264.102390 265.273464| -1.713480 -1.781731| 0.928756 0.925463| 262.510985 263.624537|
|
||
| 67| 264.102390 265.273464| -1.713480 -1.781731| 0.928756 0.925463| 262.510985 263.624537|
|
||
| 68| 265.460691 266.620483| -1.791474 -1.866992| 0.915301 0.917754| 263.820952 264.907043|
|
||
| 69| 606.276091 606.602776| -0.862090 -0.865264| 0.971820 0.971602| 605.438296 605.762084|
|
||
| 70| 614.647603 614.976145| -1.227073 -1.233698| 0.940890 0.940189| 613.493063 613.816236|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.150347 eV
|
||
UG0W0 HOMO-LUMO gap : 0.150347 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028046 au
|
||
RPA@UG0W0 correlation energy: -0.028307 au
|
||
GM@UG0W0 total energy : -1.053919 au
|
||
GM@UG0W0 correlation energy: -0.054180 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023609 | 0.642438 |
|
||
| 2 | 0.024003 | 0.653165 |
|
||
| 3 | 0.360062 | 9.797778 |
|
||
| 4 | 0.360091 | 9.798583 |
|
||
| 5 | 0.458059 | 12.464413 |
|
||
| 6 | 0.458841 | 12.485694 |
|
||
| 7 | 0.578857 | 15.751498 |
|
||
| 8 | 0.582459 | 15.849516 |
|
||
| 9 | 0.598112 | 16.275464 |
|
||
| 10 | 0.598112 | 16.275464 |
|
||
| 11 | 0.598624 | 16.289376 |
|
||
| 12 | 0.598624 | 16.289376 |
|
||
| 13 | 0.703297 | 19.137689 |
|
||
| 14 | 0.703626 | 19.146633 |
|
||
| 15 | 0.874379 | 23.793056 |
|
||
| 16 | 0.874379 | 23.793056 |
|
||
| 17 | 0.874984 | 23.809535 |
|
||
| 18 | 0.874984 | 23.809535 |
|
||
| 19 | 0.882751 | 24.020868 |
|
||
| 20 | 0.887673 | 24.154799 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.642438 eV f = 0.0000 <S**2> = 0.0032
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.621980
|
||
1A -> 4B = -0.260953
|
||
2A -> 1B = -0.666071
|
||
2A -> 3B = 0.304526
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.653165 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.640052
|
||
1A -> 3B = -0.295875
|
||
2A -> 2B = -0.649333
|
||
2A -> 4B = 0.268906
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.797778 eV f = 0.0000 <S**2> = 0.2669
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.750382
|
||
1A -> 3B = -0.142875
|
||
2A -> 2B = -0.627807
|
||
2A -> 4B = 0.108425
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.798583 eV f = 0.0000 <S**2> = 0.2838
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.635442
|
||
1A -> 4B = -0.135173
|
||
2A -> 1B = 0.731972
|
||
2A -> 3B = 0.181139
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.464413 eV f = 0.0000 <S**2> = 0.9626
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.148700
|
||
1A -> 3B = 0.633808
|
||
1A -> 5B = -0.121739
|
||
2A -> 2B = -0.417510
|
||
2A -> 4B = -0.607066
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.485694 eV f = 0.0000 <S**2> = 0.9322
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.447868
|
||
1A -> 4B = -0.556063
|
||
2A -> 1B = 0.126464
|
||
2A -> 3B = 0.664603
|
||
2A -> 5B = -0.119019
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.751498 eV f = 0.0000 <S**2> = 0.9122
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.409524
|
||
1A -> 10B = 0.451011
|
||
2A -> 3B = -0.401556
|
||
2A -> 5B = -0.674549
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.849516 eV f = 0.0000 <S**2> = 0.9020
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.440334
|
||
1A -> 5B = 0.641545
|
||
2A -> 4B = 0.397965
|
||
2A -> 10B = -0.471022
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.275464 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.671600
|
||
2A -> 6B = -0.631389
|
||
2A -> 7B = 0.378345
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.275464 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.671600
|
||
2A -> 6B = 0.378345
|
||
2A -> 7B = 0.631389
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.289376 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.320660
|
||
1A -> 7B = 0.625944
|
||
2A -> 8B = 0.575702
|
||
2A -> 9B = 0.410492
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.289376 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.625944
|
||
1A -> 7B = -0.320660
|
||
2A -> 8B = 0.410492
|
||
2A -> 9B = -0.575702
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.137689 eV f = 0.0000 <S**2> = 0.8883
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.523133
|
||
1A -> 5B = 0.504960
|
||
2A -> 4B = -0.612655
|
||
2A -> 10B = -0.302360
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.146633 eV f = 0.0000 <S**2> = 0.8871
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.650886
|
||
1A -> 10B = 0.267110
|
||
2A -> 3B = 0.498054
|
||
2A -> 5B = -0.502263
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.793056 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.612278
|
||
1A -> 7B = 0.357689
|
||
2A -> 8B = -0.704145
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.793056 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.357689
|
||
1A -> 7B = 0.612278
|
||
2A -> 9B = -0.704145
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.809535 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.687520
|
||
1A -> 9B = -0.267581
|
||
2A -> 6B = 0.671150
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.809535 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.267581
|
||
1A -> 9B = -0.687520
|
||
2A -> 7B = 0.671150
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.020868 eV f = 0.0000 <S**2> = 0.9957
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.106303
|
||
1A -> 5B = 0.553386
|
||
2A -> 10B = 0.821798
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.154799 eV f = 0.0000 <S**2> = 0.9950
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.844605
|
||
2A -> 3B = 0.109817
|
||
2A -> 5B = 0.517247
|
||
|
||
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 = -0.9997392093
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.464 seconds
|
||
|
||
Total CPU time for QuAcK = 16.995 seconds
|
||
|