2660 lines
195 KiB
Plaintext
2660 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000107 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.427268 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 1.3228082878
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------------------
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Nuclear repulsion energy = 0.7559674438
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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
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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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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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Scaling integrals by 1.0000000000000000
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|
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Total CPU time for reading integrals = 1.157 seconds
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|
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|
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Lowdin orthogonalization
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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 | -0.7147322994 | -0.7499496409 | 1.000000 |
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| 2 | -0.7481110340 | -0.6737414920 | 0.013180 |
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||
| 3 | -0.7520705957 | -0.6499440121 | 0.005958 |
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||
| 4 | -0.7528461292 | -0.6416355465 | 0.003610 |
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||
| 5 | -0.7530455074 | -0.6383565877 | 0.002178 |
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||
| 6 | -0.7531024981 | -0.6369308306 | 0.001311 |
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||
| 7 | -0.7531196631 | -0.6362704763 | 0.000789 |
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||
| 8 | -0.7531250318 | -0.6359532281 | 0.000475 |
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||
| 9 | -0.7531267651 | -0.6357977504 | 0.000286 |
|
||
| 10 | -0.7531273400 | -0.6357207484 | 0.000172 |
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||
| 11 | -0.7531275349 | -0.6356824029 | 0.000103 |
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||
| 12 | -0.7531276022 | -0.6356632532 | 0.000062 |
|
||
| 13 | -0.7531276257 | -0.6356536756 | 0.000037 |
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||
| 14 | -0.7531276340 | -0.6356488819 | 0.000022 |
|
||
| 15 | -0.7531276369 | -0.6356464816 | 0.000014 |
|
||
| 16 | -0.7531276380 | -0.6356452794 | 0.000008 |
|
||
| 17 | -0.7531276383 | -0.6356446773 | 0.000005 |
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||
| 18 | -0.7531276385 | -0.6356443757 | 0.000003 |
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||
| 19 | -0.7531276385 | -0.6356442246 | 0.000002 |
|
||
| 20 | -0.7531276386 | -0.6356441489 | 0.000001 |
|
||
| 21 | -0.7531276386 | -0.6356441110 | 0.000001 |
|
||
| 22 | -0.7531276386 | -0.6356440920 | 0.000000 |
|
||
| 23 | -0.7531276386 | -0.6356440825 | 0.000000 |
|
||
| 24 | -0.7531276386 | -0.6356440778 | 0.000000 |
|
||
| 25 | -0.7531276386 | -0.6356440754 | 0.000000 |
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||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.8781596016 au
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||
One-electron a energy: -1.8781596016 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.1968440438 au
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||
Kinetic a energy: 1.1968440438 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -3.0750036453 au
|
||
Potential a energy: -3.0750036453 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3690645192 au
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||
Two-electron aa energy: 0.3690645192 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0047085946 au
|
||
Hartree aa energy: 1.0047085946 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6356440754 au
|
||
Exchange a energy: -0.6356440754 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.5090950824 au
|
||
Nuclear repulsion: 0.7559674438 au
|
||
UHF energy: -0.7531276386 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -5.495237 eV
|
||
UHF LUMO a energy: 3.881587 eV
|
||
UHF HOMOa-LUMOa gap: 9.376824 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -4.050571 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 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.98454743 0.52579823 0.05570540 0.11213780 -0.00000001
|
||
2 0.00617587 0.18693231 -0.10092856 -1.66780360 0.00000007
|
||
3 0.25784209 0.09726611 1.20763460 1.86354234 -0.00000008
|
||
4 0.25147614 1.51702659 -1.04440108 -4.03006360 0.00000016
|
||
5 0.00000000 -0.00000005 0.00000000 -0.00000084 -0.39449199
|
||
6 0.00000001 -0.00000015 0.00000001 -0.00000276 0.11707280
|
||
7 -0.00163740 -0.02934660 -0.02595040 0.12668049 -0.00000001
|
||
8 -0.00000001 0.00000016 -0.00000001 0.00000293 1.38688391
|
||
9 -0.00000002 0.00000052 -0.00000002 0.00000968 -0.41158346
|
||
10 -0.04286102 0.14237199 0.15449945 -1.25333370 0.00000005
|
||
11 0.00000002 -0.00000011 0.00000002 -0.00000159 -0.74660259
|
||
12 0.00000008 -0.00000035 0.00000005 -0.00000524 0.22156813
|
||
13 0.01448963 0.00352597 -0.01746226 -0.66883230 0.00000003
|
||
14 0.00006966 0.00068802 -0.01117329 -0.00755227 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00112837
|
||
17 0.00006966 0.00068802 -0.01117329 -0.00755227 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000001 -0.00033486
|
||
19 -0.00382834 0.00434917 -0.01787734 -0.07142946 0.00000000
|
||
20 -0.00598472 0.02818422 -0.15555849 -0.31405293 0.00000001
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
22 0.00000000 -0.00000000 0.00000000 -0.00000002 -0.01117229
|
||
23 -0.00598472 0.02818422 -0.15555849 -0.31405293 0.00000001
|
||
24 0.00000001 -0.00000001 0.00000000 -0.00000008 0.00331558
|
||
25 -0.00470517 0.07018280 -0.17688732 -0.75833977 0.00000003
|
||
26 0.00000000 -0.00000007 0.00000000 -0.00000122 -0.57549257
|
||
27 0.00000001 -0.00000010 0.00000000 -0.00000180 0.07637875
|
||
28 0.00453726 -0.01529796 -0.02140202 0.09513232 -0.00000000
|
||
29 0.00000000 -0.00000003 0.00000000 -0.00000054 -0.25736810
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.00000003 0.00000000 -0.00000054 -0.25568123
|
||
32 0.00000001 -0.00000022 0.00000001 -0.00000402 0.17078807
|
||
33 0.00453726 -0.01529796 -0.02140202 0.09513232 -0.00000000
|
||
34 0.00000001 -0.00000010 0.00000000 -0.00000179 0.07587814
|
||
35 0.00926668 -0.02968047 -0.07897769 0.15144647 -0.00000001
|
||
36 -0.98454743 -0.52579823 0.05570540 -0.11213780 0.00000001
|
||
37 0.00617587 -0.18693231 -0.10092856 1.66780360 -0.00000007
|
||
38 0.25784209 -0.09726611 1.20763460 -1.86354234 0.00000008
|
||
39 0.25147614 -1.51702659 -1.04440108 4.03006360 -0.00000016
|
||
40 -0.00000000 -0.00000005 -0.00000000 -0.00000084 -0.39449199
|
||
41 -0.00000001 -0.00000015 -0.00000001 -0.00000276 0.11707280
|
||
42 0.00163740 -0.02934660 0.02595040 0.12668049 -0.00000001
|
||
43 0.00000001 0.00000016 0.00000001 0.00000293 1.38688391
|
||
44 0.00000002 0.00000052 0.00000002 0.00000968 -0.41158346
|
||
45 0.04286102 0.14237199 -0.15449945 -1.25333370 0.00000005
|
||
46 -0.00000002 -0.00000011 -0.00000002 -0.00000159 -0.74660259
|
||
47 -0.00000008 -0.00000035 -0.00000005 -0.00000524 0.22156813
|
||
48 -0.01448963 0.00352597 0.01746226 -0.66883230 0.00000003
|
||
49 0.00006966 -0.00068802 -0.01117329 0.00755227 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00112837
|
||
52 0.00006966 -0.00068802 -0.01117329 0.00755227 -0.00000000
|
||
53 0.00000000 -0.00000000 0.00000000 -0.00000001 0.00033486
|
||
54 -0.00382834 -0.00434917 -0.01787734 0.07142946 -0.00000000
|
||
55 -0.00598472 -0.02818422 -0.15555849 0.31405293 -0.00000001
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000002 0.01117229
|
||
58 -0.00598472 -0.02818422 -0.15555849 0.31405293 -0.00000001
|
||
59 0.00000001 0.00000001 0.00000000 0.00000008 -0.00331558
|
||
60 -0.00470517 -0.07018280 -0.17688732 0.75833977 -0.00000003
|
||
61 -0.00000000 -0.00000007 -0.00000000 -0.00000122 -0.57549257
|
||
62 -0.00000001 -0.00000010 -0.00000000 -0.00000180 0.07637875
|
||
63 -0.00453726 -0.01529796 0.02140202 0.09513232 -0.00000000
|
||
64 -0.00000000 -0.00000003 -0.00000000 -0.00000054 -0.25736810
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00000000 -0.00000003 -0.00000000 -0.00000054 -0.25568123
|
||
67 -0.00000001 -0.00000022 -0.00000001 -0.00000402 0.17078807
|
||
68 -0.00453726 -0.01529796 0.02140202 0.09513232 -0.00000000
|
||
69 -0.00000001 -0.00000010 -0.00000000 -0.00000179 0.07587814
|
||
70 -0.00926668 -0.02968047 0.07897769 0.15144647 -0.00000001
|
||
6 7 8 9 10
|
||
1 0.00000100 -0.22591970 -0.00000001 -0.00000000 -1.63774944
|
||
2 -0.00001185 0.12977916 -0.00000013 -0.00000003 -0.84186237
|
||
3 0.00001318 1.40763144 -0.00000049 -0.00000011 3.92587211
|
||
4 -0.00002774 -0.54308026 0.00000024 0.00000005 -0.33193063
|
||
5 0.11707280 -0.00000008 -0.04597943 -0.57429314 0.00000000
|
||
6 0.39449199 -0.00000026 -0.57429314 0.04597943 0.00000001
|
||
7 0.00000089 -0.44325239 0.00000022 0.00000005 0.07356425
|
||
8 -0.41158346 0.00000026 0.15399244 1.92339940 -0.00000001
|
||
9 -1.38688391 0.00000085 1.92339940 -0.15399244 -0.00000004
|
||
10 -0.00000888 1.71659243 -0.00000087 -0.00000019 -0.26786150
|
||
11 0.22156813 -0.00000033 -0.17980245 -2.24577210 0.00000003
|
||
12 0.74660259 -0.00000110 -2.24577210 0.17980245 0.00000011
|
||
13 -0.00000482 -1.74395451 0.00000092 0.00000020 0.57538782
|
||
14 -0.00000005 -0.01363967 0.00000001 0.00000000 -0.02501412
|
||
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
16 -0.00033486 -0.00000000 -0.00132615 -0.01656390 0.00000000
|
||
17 -0.00000005 -0.01363967 0.00000001 0.00000000 -0.02501412
|
||
18 -0.00112837 -0.00000001 -0.01656390 0.00132615 0.00000000
|
||
19 -0.00000051 -0.01058223 0.00000000 0.00000000 -0.06347683
|
||
20 -0.00000223 -0.04113095 -0.00000002 -0.00000000 -0.66196413
|
||
21 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
||
22 0.00331558 -0.00000004 -0.02041576 -0.25499733 0.00000001
|
||
23 -0.00000223 -0.04113095 -0.00000001 -0.00000001 -0.66196413
|
||
24 0.01117229 -0.00000015 -0.25499733 0.02041576 0.00000002
|
||
25 -0.00000539 -0.36153462 0.00000017 0.00000004 -0.61325055
|
||
26 0.17078807 -0.00000011 -0.06432748 -0.80346431 0.00000000
|
||
27 0.25736810 -0.00000016 -0.35932016 0.02876812 0.00000001
|
||
28 0.00000067 -0.28903687 0.00000014 0.00000003 0.04963906
|
||
29 0.07637875 -0.00000005 -0.02876812 -0.35932016 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.07587814 -0.00000006 -0.03413460 -0.42634863 0.00000000
|
||
32 0.57549257 -0.00000036 -0.80346431 0.06432748 0.00000002
|
||
33 0.00000067 -0.28903687 0.00000015 0.00000003 0.04963906
|
||
34 0.25568123 -0.00000020 -0.42634863 0.03413460 0.00000001
|
||
35 0.00000106 -0.76702004 0.00000039 0.00000008 0.03231751
|
||
36 -0.00000100 -0.22591970 -0.00000001 -0.00000000 -1.63774944
|
||
37 0.00001185 0.12977916 -0.00000013 -0.00000003 -0.84186237
|
||
38 -0.00001318 1.40763144 -0.00000049 -0.00000011 3.92587211
|
||
39 0.00002774 -0.54308026 0.00000024 0.00000005 -0.33193063
|
||
40 0.11707280 0.00000008 0.04597943 0.57429314 -0.00000000
|
||
41 0.39449199 0.00000026 0.57429314 -0.04597943 -0.00000001
|
||
42 0.00000089 0.44325239 -0.00000022 -0.00000005 -0.07356425
|
||
43 -0.41158346 -0.00000026 -0.15399244 -1.92339940 0.00000001
|
||
44 -1.38688391 -0.00000085 -1.92339940 0.15399244 0.00000004
|
||
45 -0.00000888 -1.71659243 0.00000087 0.00000019 0.26786150
|
||
46 0.22156813 0.00000033 0.17980245 2.24577210 -0.00000003
|
||
47 0.74660259 0.00000110 2.24577210 -0.17980245 -0.00000011
|
||
48 -0.00000482 1.74395451 -0.00000092 -0.00000020 -0.57538782
|
||
49 0.00000005 -0.01363967 0.00000001 0.00000000 -0.02501412
|
||
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
51 0.00033486 -0.00000000 -0.00132615 -0.01656390 0.00000000
|
||
52 0.00000005 -0.01363967 0.00000001 0.00000000 -0.02501412
|
||
53 0.00112837 -0.00000001 -0.01656390 0.00132615 0.00000000
|
||
54 0.00000051 -0.01058223 0.00000000 0.00000000 -0.06347683
|
||
55 0.00000223 -0.04113095 -0.00000002 -0.00000000 -0.66196413
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
||
57 -0.00331558 -0.00000004 -0.02041576 -0.25499733 0.00000001
|
||
58 0.00000223 -0.04113095 -0.00000001 -0.00000001 -0.66196413
|
||
59 -0.01117229 -0.00000015 -0.25499733 0.02041576 0.00000002
|
||
60 0.00000539 -0.36153462 0.00000017 0.00000004 -0.61325055
|
||
61 0.17078807 0.00000011 0.06432748 0.80346431 -0.00000000
|
||
62 0.25736810 0.00000016 0.35932016 -0.02876812 -0.00000001
|
||
63 0.00000067 0.28903687 -0.00000014 -0.00000003 -0.04963906
|
||
64 0.07637875 0.00000005 0.02876812 0.35932016 -0.00000000
|
||
65 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
66 0.07587814 0.00000006 0.03413460 0.42634863 -0.00000000
|
||
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57 -0.33509726 0.44292611 0.00000000 -0.00000003 1.71225989
|
||
58 -0.00000001 -0.00000001 -0.46697441 0.64463746 0.00000002
|
||
59 0.44292611 0.33509726 0.00000000 -0.00000009 0.35502566
|
||
60 0.00000003 0.00000003 -3.76125770 2.46726145 0.00000006
|
||
61 -3.03311896 4.00912730 0.00000000 -0.00000001 0.13886916
|
||
62 1.79293623 1.35645203 0.00000000 -0.00000001 0.01287689
|
||
63 0.00000005 0.00000007 -0.75016804 0.27222565 0.00000001
|
||
64 -1.35645203 1.79293623 0.00000000 -0.00000000 0.06210418
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.25408743 1.65763237 0.00000000 0.00000003 -1.76800584
|
||
67 4.00912730 3.03311896 0.00000001 -0.00000002 0.02879359
|
||
68 0.00000005 0.00000007 -0.75016804 0.27222565 0.00000001
|
||
69 1.65763237 1.25408743 0.00000001 0.00000009 -0.36658421
|
||
70 0.00000010 0.00000014 -1.97870513 -1.40825492 -0.00000004
|
||
66 67 68 69 70
|
||
1 -0.00000007 2.69601066 -4.56168202 60.39998797 60.91868406
|
||
2 0.00000025 60.32677828 -15.37086708 -27.04420896 -40.62681884
|
||
3 0.00000009 7.11774726 7.52652508 -33.80810116 -43.84562426
|
||
4 0.00000001 0.33885940 0.62139508 -17.39369091 -16.67485091
|
||
5 0.13211470 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.63717847 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000005 -16.93738320 12.73737849 0.66552824 2.72478572
|
||
8 0.44298966 0.00000001 0.00000000 -0.00000000 -0.00000000
|
||
9 -2.13650308 0.00000002 0.00000000 -0.00000001 -0.00000000
|
||
10 -0.00000005 96.74161915 -44.95163626 -0.74016176 -14.62895485
|
||
11 0.13411470 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.64682431 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00000002 6.81140204 0.44466729 -0.51649258 -3.63641734
|
||
14 -0.00000003 -0.37474284 -0.70871215 3.72680993 3.74472024
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.40851501 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00000004 -0.37474284 -0.70871215 3.72680993 3.74472024
|
||
18 -1.97023466 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00000008 3.96879834 1.71262278 3.10088484 3.79673110
|
||
20 -0.00000003 5.15645529 -3.72945068 3.04475498 2.96934711
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.35502566 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
23 -0.00000003 5.15645529 -3.72945068 3.04475498 2.96934711
|
||
24 -1.71225989 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
25 -0.00000012 22.00033044 -8.74703990 1.74421762 -0.79046364
|
||
26 -0.02879359 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
27 0.06210418 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
28 0.00000001 -12.88980119 7.07693730 0.31870968 1.34639414
|
||
29 -0.01287689 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.36658421 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
32 0.13886916 -0.00000001 -0.00000000 0.00000001 0.00000000
|
||
33 0.00000001 -12.88980119 7.07693730 0.31870968 1.34639414
|
||
34 -1.76800584 -0.00000001 -0.00000000 0.00000000 0.00000000
|
||
35 -0.00000007 -24.84344709 16.24339229 -0.87122249 3.06760622
|
||
36 -0.00000007 -2.69601066 4.56168202 60.39998797 -60.91868406
|
||
37 0.00000024 -60.32677828 15.37086708 -27.04420896 40.62681884
|
||
38 0.00000009 -7.11774726 -7.52652508 -33.80810116 43.84562426
|
||
39 0.00000001 -0.33885940 -0.62139508 -17.39369091 16.67485091
|
||
40 -0.13211470 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
41 0.63717847 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
42 -0.00000006 -16.93738320 12.73737849 -0.66552824 2.72478572
|
||
43 -0.44298966 0.00000001 0.00000000 0.00000000 -0.00000000
|
||
44 2.13650308 0.00000002 0.00000000 0.00000001 -0.00000000
|
||
45 0.00000005 96.74161915 -44.95163626 0.74016176 -14.62895485
|
||
46 -0.13411470 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
47 0.64682431 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
48 0.00000002 6.81140204 0.44466729 0.51649258 -3.63641734
|
||
49 -0.00000003 0.37474284 0.70871215 3.72680993 -3.74472024
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.40851501 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00000004 0.37474284 0.70871215 3.72680993 -3.74472024
|
||
53 -1.97023466 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00000008 -3.96879834 -1.71262278 3.10088484 -3.79673110
|
||
55 -0.00000003 -5.15645529 3.72945068 3.04475498 -2.96934711
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.35502566 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
58 -0.00000003 -5.15645529 3.72945068 3.04475498 -2.96934711
|
||
59 -1.71225989 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
60 -0.00000012 -22.00033044 8.74703990 1.74421762 0.79046364
|
||
61 0.02879359 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
62 -0.06210418 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
63 -0.00000001 -12.88980119 7.07693730 -0.31870968 1.34639414
|
||
64 0.01287689 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.36658421 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
67 -0.13886916 -0.00000001 -0.00000000 -0.00000001 0.00000000
|
||
68 -0.00000002 -12.88980119 7.07693730 -0.31870968 1.34639414
|
||
69 1.76800584 -0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
70 0.00000007 -24.84344709 16.24339229 0.87122249 3.06760622
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.76554296 -0.36313570 -0.13318140 0.00000000 -0.00000002
|
||
2 0.05589109 -0.84976626 0.14774555 0.00000006 -0.00000077
|
||
3 0.23031319 0.16199907 -1.49561353 -0.00000013 0.00000175
|
||
4 0.00208568 -3.07250388 1.13480124 0.00000012 -0.00000158
|
||
5 -0.00000000 -0.00000001 0.00000001 -0.44636778 0.10048067
|
||
6 -0.00000001 -0.00000005 0.00000003 0.10048067 0.44636778
|
||
7 -0.01172760 0.07857503 0.06233563 -0.00000000 0.00000006
|
||
8 0.00000000 0.00000005 -0.00000003 1.59899317 -0.35994513
|
||
9 0.00000001 0.00000017 -0.00000011 -0.35994513 -1.59899317
|
||
10 0.01801028 -0.66620856 -0.29705535 0.00000004 -0.00000054
|
||
11 -0.00000002 -0.00000003 0.00000002 -0.79888871 0.17983573
|
||
12 -0.00000007 -0.00000008 0.00000008 0.17983573 0.79888871
|
||
13 -0.04616386 -0.44603867 0.14575042 -0.00000000 0.00000000
|
||
14 -0.00232935 -0.00374716 0.01242924 0.00000000 -0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
16 0.00000000 -0.00000000 0.00000000 0.00272471 -0.00061335
|
||
17 -0.00232935 -0.00374716 0.01242924 -0.00000000 -0.00000000
|
||
18 -0.00000000 -0.00000000 0.00000000 -0.00061335 -0.00272471
|
||
19 -0.00389968 -0.03493238 0.02057433 0.00000000 -0.00000003
|
||
20 -0.00777066 -0.14465107 0.18321655 0.00000000 -0.00000017
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000001
|
||
22 -0.00000000 0.00000000 0.00000000 -0.01642677 0.00369779
|
||
23 -0.00777066 -0.14465107 0.18321655 0.00000002 -0.00000014
|
||
24 -0.00000001 0.00000001 0.00000001 0.00369779 0.01642677
|
||
25 -0.01276342 -0.37811392 0.23331255 0.00000002 -0.00000034
|
||
26 -0.00000000 -0.00000002 0.00000001 -0.65452943 0.14733939
|
||
27 -0.00000000 -0.00000003 0.00000002 0.06589218 0.29271446
|
||
28 -0.00471093 0.05454170 0.04529835 -0.00000000 0.00000004
|
||
29 -0.00000000 -0.00000001 0.00000001 -0.29271446 0.06589218
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
31 -0.00000000 -0.00000001 0.00000001 -0.29114401 0.06553866
|
||
32 -0.00000001 -0.00000007 0.00000004 0.14733939 0.65452943
|
||
33 -0.00471093 0.05454170 0.04529835 -0.00000000 0.00000004
|
||
34 -0.00000001 -0.00000003 0.00000002 0.06553866 0.29114401
|
||
35 -0.01295982 0.08943235 0.14739783 -0.00000000 0.00000007
|
||
36 -0.76554296 0.36313570 -0.13318140 -0.00000000 0.00000002
|
||
37 0.05589109 0.84976626 0.14774555 -0.00000006 0.00000077
|
||
38 0.23031319 -0.16199907 -1.49561353 0.00000013 -0.00000175
|
||
39 0.00208568 3.07250388 1.13480124 -0.00000012 0.00000158
|
||
40 0.00000000 -0.00000001 -0.00000001 -0.44636778 0.10048067
|
||
41 0.00000001 -0.00000005 -0.00000003 0.10048067 0.44636778
|
||
42 0.01172760 0.07857503 -0.06233563 -0.00000000 0.00000006
|
||
43 -0.00000000 0.00000005 0.00000003 1.59899317 -0.35994513
|
||
44 -0.00000001 0.00000017 0.00000011 -0.35994513 -1.59899317
|
||
45 -0.01801028 -0.66620856 0.29705535 0.00000004 -0.00000054
|
||
46 0.00000002 -0.00000003 -0.00000002 -0.79888871 0.17983573
|
||
47 0.00000007 -0.00000008 -0.00000008 0.17983573 0.79888871
|
||
48 0.04616386 -0.44603867 -0.14575042 -0.00000000 0.00000000
|
||
49 -0.00232935 0.00374716 0.01242924 -0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00272471 0.00061335
|
||
52 -0.00232935 0.00374716 0.01242924 0.00000000 0.00000000
|
||
53 -0.00000000 0.00000000 0.00000000 0.00061335 0.00272471
|
||
54 -0.00389968 0.03493238 0.02057433 -0.00000000 0.00000003
|
||
55 -0.00777066 0.14465107 0.18321655 -0.00000000 0.00000017
|
||
56 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
||
57 -0.00000000 -0.00000000 0.00000000 0.01642677 -0.00369779
|
||
58 -0.00777066 0.14465107 0.18321655 -0.00000002 0.00000014
|
||
59 -0.00000001 -0.00000001 0.00000001 -0.00369779 -0.01642677
|
||
60 -0.01276342 0.37811392 0.23331255 -0.00000002 0.00000034
|
||
61 0.00000000 -0.00000002 -0.00000001 -0.65452943 0.14733939
|
||
62 0.00000000 -0.00000003 -0.00000002 0.06589218 0.29271446
|
||
63 0.00471093 0.05454170 -0.04529835 -0.00000000 0.00000004
|
||
64 0.00000000 -0.00000001 -0.00000001 -0.29271446 0.06589218
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
66 0.00000000 -0.00000001 -0.00000001 -0.29114401 0.06553866
|
||
67 0.00000001 -0.00000007 -0.00000004 0.14733939 0.65452943
|
||
68 0.00471093 0.05454170 -0.04529835 -0.00000000 0.00000004
|
||
69 0.00000001 -0.00000003 -0.00000002 0.06553866 0.29114401
|
||
70 0.01295982 0.08943235 -0.14739783 -0.00000000 0.00000007
|
||
6 7 8 9 10
|
||
1 0.06257299 0.00000056 0.00000004 -0.11589736 1.75184460
|
||
2 -2.01833447 -0.00000069 -0.00000005 0.22806435 0.83056312
|
||
3 2.33257162 -0.00000373 -0.00000028 1.04628046 -4.07145320
|
||
4 -3.20782597 0.00000141 0.00000011 -0.42823190 0.30042144
|
||
5 -0.00000006 -0.12915670 -0.57904327 -0.00000054 0.00000003
|
||
6 -0.00000020 -0.57904327 0.12915670 -0.00000177 0.00000009
|
||
7 0.14086068 0.00000145 0.00000011 -0.46759868 -0.02706036
|
||
8 0.00000022 0.43237419 1.93844658 0.00000178 -0.00000009
|
||
9 0.00000072 1.93844658 -0.43237419 0.00000589 -0.00000030
|
||
10 -1.42934088 -0.00000570 -0.00000043 1.83536098 0.07956476
|
||
11 -0.00000010 -0.50174921 -2.24947292 -0.00000213 0.00000006
|
||
12 -0.00000032 -2.24947292 0.50174921 -0.00000703 0.00000021
|
||
13 -0.72021501 0.00000581 0.00000044 -1.84328793 -0.43030186
|
||
14 -0.00699084 0.00000004 0.00000000 -0.01258402 0.02836474
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00392120 -0.01757975 -0.00000002 0.00000000
|
||
17 -0.00699084 0.00000005 0.00000000 -0.01258402 0.02836474
|
||
18 0.00000000 -0.01757975 0.00392120 -0.00000006 0.00000000
|
||
19 -0.07994873 0.00000002 0.00000000 -0.00533357 0.06677341
|
||
20 -0.37152220 0.00000002 -0.00000001 0.01717639 0.69634581
|
||
21 0.00000000 -0.00000001 -0.00000001 0.00000000 0.00000000
|
||
22 -0.00000001 -0.06263118 -0.28079198 -0.00000028 0.00000000
|
||
23 -0.37152220 -0.00000001 0.00000001 0.01717639 0.69634581
|
||
24 -0.00000002 -0.28079198 0.06263118 -0.00000094 0.00000001
|
||
25 -0.89131199 0.00000122 0.00000009 -0.35224193 0.66582664
|
||
26 -0.00000009 -0.18081491 -0.81064054 -0.00000075 0.00000004
|
||
27 -0.00000013 -0.36252947 0.08086289 -0.00000111 0.00000006
|
||
28 0.10565779 0.00000095 0.00000007 -0.30609683 -0.01832092
|
||
29 -0.00000004 -0.08086289 -0.36252947 -0.00000034 0.00000002
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000004 -0.09675695 -0.43378669 -0.00000041 0.00000002
|
||
32 -0.00000029 -0.81064054 0.18081491 -0.00000248 0.00000013
|
||
33 0.10565779 0.00000095 0.00000007 -0.30609683 -0.01832092
|
||
34 -0.00000013 -0.43378669 0.09675695 -0.00000134 0.00000006
|
||
35 0.16625144 0.00000253 0.00000019 -0.80933215 0.05002392
|
||
36 -0.06257299 0.00000056 0.00000004 -0.11589736 1.75184460
|
||
37 2.01833447 -0.00000069 -0.00000005 0.22806435 0.83056312
|
||
38 -2.33257162 -0.00000373 -0.00000028 1.04628046 -4.07145320
|
||
39 3.20782597 0.00000141 0.00000011 -0.42823190 0.30042144
|
||
40 -0.00000006 0.12915670 0.57904327 0.00000054 -0.00000003
|
||
41 -0.00000020 0.57904327 -0.12915670 0.00000177 -0.00000009
|
||
42 0.14086068 -0.00000145 -0.00000011 0.46759868 0.02706036
|
||
43 0.00000022 -0.43237419 -1.93844658 -0.00000178 0.00000009
|
||
44 0.00000072 -1.93844658 0.43237419 -0.00000589 0.00000030
|
||
45 -1.42934088 0.00000570 0.00000043 -1.83536098 -0.07956476
|
||
46 -0.00000010 0.50174921 2.24947292 0.00000213 -0.00000006
|
||
47 -0.00000032 2.24947292 -0.50174921 0.00000703 -0.00000021
|
||
48 -0.72021501 -0.00000581 -0.00000044 1.84328793 0.43030186
|
||
49 0.00699084 0.00000004 0.00000000 -0.01258402 0.02836474
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 -0.00392120 -0.01757975 -0.00000002 0.00000000
|
||
52 0.00699084 0.00000005 0.00000000 -0.01258402 0.02836474
|
||
53 -0.00000000 -0.01757975 0.00392120 -0.00000006 0.00000000
|
||
54 0.07994873 0.00000002 0.00000000 -0.00533357 0.06677341
|
||
55 0.37152220 0.00000002 -0.00000001 0.01717639 0.69634581
|
||
56 0.00000000 -0.00000001 -0.00000001 0.00000000 0.00000000
|
||
57 0.00000001 -0.06263118 -0.28079198 -0.00000028 0.00000000
|
||
58 0.37152220 -0.00000001 0.00000001 0.01717639 0.69634581
|
||
59 0.00000002 -0.28079198 0.06263118 -0.00000094 0.00000001
|
||
60 0.89131199 0.00000122 0.00000009 -0.35224193 0.66582664
|
||
61 -0.00000009 0.18081491 0.81064054 0.00000075 -0.00000004
|
||
62 -0.00000013 0.36252947 -0.08086289 0.00000111 -0.00000006
|
||
63 0.10565779 -0.00000095 -0.00000007 0.30609683 0.01832092
|
||
64 -0.00000004 0.08086289 0.36252947 0.00000034 -0.00000002
|
||
65 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
66 -0.00000004 0.09675695 0.43378669 0.00000041 -0.00000002
|
||
67 -0.00000029 0.81064054 -0.18081491 0.00000248 -0.00000013
|
||
68 0.10565779 -0.00000095 -0.00000007 0.30609683 0.01832092
|
||
69 -0.00000013 0.43378669 -0.09675695 0.00000134 -0.00000006
|
||
70 0.16625144 -0.00000253 -0.00000019 0.80933215 -0.05002392
|
||
11 12 13 14 15
|
||
1 -0.09556967 1.90026341 -0.00000003 -0.00000025 0.00000000
|
||
2 5.50076965 5.09376685 -0.00000008 -0.00000065 0.00000000
|
||
3 29.15654432 -5.58126695 0.00000007 0.00000058 0.00000000
|
||
4 -0.00849370 1.95927295 -0.00000002 -0.00000017 0.00000000
|
||
5 0.00000000 -0.00000004 -1.34605360 -0.22667140 0.00000005
|
||
6 0.00000000 -0.00000014 0.22667140 -1.34605360 -0.00000016
|
||
7 -0.25313685 -0.35587828 0.00000001 0.00000005 0.00000000
|
||
8 -0.00000000 0.00000017 5.09153719 0.85739962 -0.00000017
|
||
9 -0.00000000 0.00000055 -0.85739962 5.09153719 0.00000056
|
||
10 3.96185317 3.26887212 -0.00000006 -0.00000044 0.00000000
|
||
11 -0.00000000 -0.00000003 -0.92263504 -0.15536898 0.00000008
|
||
12 -0.00000002 -0.00000010 0.15536898 -0.92263504 -0.00000025
|
||
13 11.95405004 0.72080192 -0.00000001 -0.00000010 0.00000000
|
||
14 -0.01998789 0.01515832 0.00000000 -0.00000000 0.08113967
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00026182
|
||
16 0.00000000 -0.00000000 0.00621399 0.00104642 0.00000000
|
||
17 -0.01998789 0.01515832 -0.00000000 -0.00000000 -0.08113967
|
||
18 -0.00000000 -0.00000000 -0.00104642 0.00621399 -0.00000000
|
||
19 0.19378869 0.16725352 -0.00000000 -0.00000002 0.00000000
|
||
20 0.07750442 1.01267916 -0.00000000 -0.00000012 -0.53302917
|
||
21 0.00000000 0.00000000 0.00000002 0.00000001 -0.00171996
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|
||
4 0.00000002 0.33695095 0.62484972 -17.39385486 -16.67589040
|
||
5 0.16089896 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.62999665 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000007 -16.96923287 12.68820329 0.66625887 2.72755319
|
||
8 0.54022132 0.00000001 0.00000000 -0.00000000 -0.00000000
|
||
9 -2.11522581 0.00000003 0.00000000 -0.00000001 -0.00000000
|
||
10 -0.00000006 96.81457776 -44.68309448 -0.74087704 -14.64056002
|
||
11 0.16279548 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.63742246 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00000003 6.79607779 0.45827107 -0.51686480 -3.63703809
|
||
14 -0.00000004 -0.37211174 -0.71051499 3.72613362 3.74432249
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.49766337 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00000004 -0.37211174 -0.71051499 3.72613362 3.74432249
|
||
18 -1.94859099 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00000010 3.95654288 1.72052179 3.09943784 3.79646121
|
||
20 -0.00000004 5.16528866 -3.71557926 3.04405714 2.96827440
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.43149998 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
23 -0.00000004 5.16528866 -3.71557926 3.04405714 2.96827440
|
||
24 -1.68952954 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
25 -0.00000015 22.00628689 -8.69118529 1.74236682 -0.79365028
|
||
26 -0.03596154 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
27 0.06297066 -0.00000001 -0.00000000 0.00000000 0.00000000
|
||
28 0.00000002 -12.90562017 7.03887514 0.31897035 1.34768265
|
||
29 -0.01608249 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.44555624 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
32 0.14080668 -0.00000001 -0.00000000 0.00000001 0.00000000
|
||
33 0.00000002 -12.90562017 7.03887514 0.31897035 1.34768265
|
||
34 -1.74456654 -0.00000001 -0.00000000 0.00000000 0.00000000
|
||
35 -0.00000008 -24.88740240 16.16728566 -0.87216247 3.07067216
|
||
36 -0.00000009 -2.70484814 4.56604639 60.40000313 -60.92060390
|
||
37 0.00000030 -60.31243824 15.21309538 -27.04032986 40.63389625
|
||
38 0.00000011 -7.07208063 -7.54393600 -33.80687898 43.84615335
|
||
39 0.00000002 -0.33695095 -0.62484972 -17.39385486 16.67589040
|
||
40 -0.16089896 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
41 0.62999665 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
42 -0.00000007 -16.96923287 12.68820329 -0.66625887 2.72755319
|
||
43 -0.54022132 0.00000001 0.00000000 0.00000000 -0.00000000
|
||
44 2.11522581 0.00000003 0.00000000 0.00000001 -0.00000000
|
||
45 0.00000006 96.81457776 -44.68309448 0.74087704 -14.64056002
|
||
46 -0.16279548 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
47 0.63742246 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
48 0.00000003 6.79607779 0.45827107 0.51686480 -3.63703809
|
||
49 -0.00000004 0.37211174 0.71051499 3.72613362 -3.74432249
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.49766337 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00000004 0.37211174 0.71051499 3.72613362 -3.74432249
|
||
53 -1.94859099 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00000010 -3.95654288 -1.72052179 3.09943784 -3.79646121
|
||
55 -0.00000004 -5.16528866 3.71557926 3.04405714 -2.96827440
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.43149998 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
58 -0.00000004 -5.16528866 3.71557926 3.04405714 -2.96827440
|
||
59 -1.68952954 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
60 -0.00000015 -22.00628689 8.69118529 1.74236682 0.79365028
|
||
61 0.03596154 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
62 -0.06297066 -0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
63 -0.00000002 -12.90562017 7.03887514 -0.31897035 1.34768265
|
||
64 0.01608249 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.44555624 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
67 -0.14080668 -0.00000001 -0.00000000 -0.00000001 0.00000000
|
||
68 -0.00000002 -12.90562017 7.03887514 -0.31897035 1.34768265
|
||
69 1.74456654 -0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
70 0.00000008 -24.88740240 16.16728566 0.87216247 3.07067216
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.93808431
|
||
2 -0.20194625
|
||
3 0.14264568
|
||
4 0.34837408
|
||
5 0.35831638
|
||
6 0.35831638
|
||
7 0.65827094
|
||
8 0.68758446
|
||
9 0.68758446
|
||
10 0.92004605
|
||
11 1.02919877
|
||
12 1.21947839
|
||
13 1.53928897
|
||
14 1.53928897
|
||
15 1.79653260
|
||
16 1.79653260
|
||
17 1.95098547
|
||
18 2.08804422
|
||
19 2.08804422
|
||
20 2.43213632
|
||
21 2.43213632
|
||
22 2.44321491
|
||
23 2.44321491
|
||
24 2.56280231
|
||
25 2.73320161
|
||
26 3.12112455
|
||
27 3.21904878
|
||
28 3.21904878
|
||
29 3.33882839
|
||
30 4.04439389
|
||
31 4.04439389
|
||
32 4.39727845
|
||
33 4.83281513
|
||
34 4.83281513
|
||
35 5.00834867
|
||
36 5.49733435
|
||
37 5.49733435
|
||
38 6.12590798
|
||
39 6.12590798
|
||
40 6.63133267
|
||
41 6.63133267
|
||
42 7.15365012
|
||
43 7.15365012
|
||
44 7.26160357
|
||
45 7.37731636
|
||
46 7.37731636
|
||
47 7.55615501
|
||
48 7.64452085
|
||
49 7.64452085
|
||
50 7.75385571
|
||
51 7.75385571
|
||
52 8.15672262
|
||
53 8.15672262
|
||
54 8.55305899
|
||
55 9.24949465
|
||
56 9.24949465
|
||
57 9.25889963
|
||
58 9.58413635
|
||
59 9.61301401
|
||
60 9.61301401
|
||
61 9.68962184
|
||
62 9.68962184
|
||
63 9.92464724
|
||
64 12.60315967
|
||
65 12.99435991
|
||
66 12.99435991
|
||
67 13.08966518
|
||
68 16.62893513
|
||
69 26.10131776
|
||
70 26.53143552
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.14885575
|
||
2 0.16596363
|
||
3 0.21603897
|
||
4 0.42859442
|
||
5 0.42859442
|
||
6 0.51619899
|
||
7 0.74799973
|
||
8 0.74799973
|
||
9 0.75662508
|
||
10 0.99513741
|
||
11 1.06250827
|
||
12 1.33903376
|
||
13 1.62046157
|
||
14 1.62046157
|
||
15 1.84087075
|
||
16 1.84087075
|
||
17 2.04112857
|
||
18 2.14839310
|
||
19 2.14839310
|
||
20 2.47966976
|
||
21 2.47966976
|
||
22 2.48436712
|
||
23 2.48436712
|
||
24 2.62138824
|
||
25 2.80427492
|
||
26 3.19410495
|
||
27 3.25208165
|
||
28 3.25208165
|
||
29 3.38350843
|
||
30 4.10101046
|
||
31 4.10101046
|
||
32 4.46197734
|
||
33 4.87850312
|
||
34 4.87850312
|
||
35 5.06359130
|
||
36 5.53091802
|
||
37 5.53091802
|
||
38 6.16920303
|
||
39 6.16920303
|
||
40 6.65972014
|
||
41 6.65972014
|
||
42 7.18695883
|
||
43 7.18695883
|
||
44 7.30841865
|
||
45 7.40954555
|
||
46 7.40954555
|
||
47 7.58811624
|
||
48 7.70254680
|
||
49 7.70254680
|
||
50 7.79961325
|
||
51 7.79961325
|
||
52 8.18967940
|
||
53 8.18967940
|
||
54 8.61512731
|
||
55 9.28900697
|
||
56 9.28900697
|
||
57 9.30973604
|
||
58 9.63461430
|
||
59 9.66051630
|
||
60 9.66051630
|
||
61 9.73468546
|
||
62 9.73468546
|
||
63 9.98710079
|
||
64 12.65130691
|
||
65 13.03161607
|
||
66 13.03161607
|
||
67 13.10848530
|
||
68 16.66559217
|
||
69 26.12108182
|
||
70 26.54984161
|
||
|
||
Total CPU time for UHF = 2.060 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.113 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 | 0.371188 | 10.100539 |
|
||
| 2 | 0.579835 | 15.778120 |
|
||
| 3 | 0.579835 | 15.778120 |
|
||
| 4 | 0.604202 | 16.441179 |
|
||
| 5 | 0.926752 | 25.218193 |
|
||
| 6 | 0.932054 | 25.362469 |
|
||
| 7 | 0.932054 | 25.362469 |
|
||
| 8 | 1.104662 | 30.059392 |
|
||
| 9 | 1.130284 | 30.756601 |
|
||
| 10 | 1.258667 | 34.250065 |
|
||
| 11 | 1.331378 | 36.228644 |
|
||
| 12 | 1.346411 | 36.637719 |
|
||
| 13 | 1.346411 | 36.637719 |
|
||
| 14 | 1.460546 | 39.743488 |
|
||
| 15 | 1.621103 | 44.112468 |
|
||
| 16 | 1.637969 | 44.571406 |
|
||
| 17 | 1.637969 | 44.571406 |
|
||
| 18 | 1.752110 | 47.677337 |
|
||
| 19 | 1.752110 | 47.677337 |
|
||
| 20 | 1.909530 | 51.960960 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -25.526574 -4.050571| 1.259789 -2.176019| 0.875326 0.939424| -24.423848 -6.094777|
|
||
| 2| -5.495237 4.516100| -0.220171 -0.708328| 0.968023 0.894435| -5.708368 3.882547|
|
||
| 3| 3.881587 5.878720| -0.178915 -0.830171| 0.989788 0.951720| 3.704499 5.088630|
|
||
| 4| 9.479741 11.662648| -0.411217 -1.006562| 0.970912 0.957771| 9.080486 10.698592|
|
||
| 5| 9.750285 11.662648| -0.703663 -1.006562| 0.972834 0.957771| 9.065738 10.698592|
|
||
| 6| 9.750285 14.046490| -0.703663 -1.748433| 0.972834 0.895559| 9.065738 12.480664|
|
||
| 7| 17.912465 20.354109| -0.638250 -1.114445| 0.942298 0.751696| 17.311042 19.516386|
|
||
| 8| 18.710126 20.354109| -1.099692 -1.114445| 0.635937 0.751696| 18.010792 19.516386|
|
||
| 9| 18.710126 20.588817| -1.099692 -1.171917| 0.635937 0.894210| 18.010792 19.540878|
|
||
| 10| 25.035728 27.079068| -0.772862 -0.582466| 0.928139 0.589349| 24.318405 26.735792|
|
||
| 11| 28.005925 28.912323| -1.062793 -0.841339| 0.664428 0.750115| 27.299775 28.281221|
|
||
| 12| 33.183697 36.436965| -1.024973 -1.475920| 0.861786 0.634237| 32.300389 35.500881|
|
||
| 13| 41.886186 44.095005| -0.570539 -0.668984| 0.669199 0.629378| 41.504382 43.673961|
|
||
| 14| 41.886186 44.095005| -0.570539 -0.668984| 0.669199 0.629378| 41.504382 43.673961|
|
||
| 15| 48.886142 50.092645| 0.200754 0.537572| 0.632140 0.494900| 49.013047 50.358689|
|
||
| 16| 48.886142 50.092645| 0.200754 0.537572| 0.632140 0.494900| 49.013047 50.358689|
|
||
| 17| 53.089019 55.541938| -1.772093 -1.644773| 0.349581 0.777691| 52.469529 54.262813|
|
||
| 18| 56.818577 58.460754| -1.609219 -1.629169| 0.748456 0.783696| 55.614148 57.183981|
|
||
| 19| 56.818577 58.460754| -1.609219 -1.629169| 0.748456 0.783696| 55.614148 57.183981|
|
||
| 20| 66.181800 67.475251| -1.616071 -1.066170| 0.636738 0.907984| 65.152786 66.507186|
|
||
| 21| 66.181800 67.475251| -1.616071 -1.066170| 0.636738 0.907984| 65.152786 66.507186|
|
||
| 22| 66.483264 67.603073| -1.046981 -1.562261| 0.910714 0.710249| 65.529764 66.493478|
|
||
| 23| 66.483264 67.603073| -1.046981 -1.562261| 0.910714 0.710249| 65.529764 66.493478|
|
||
| 24| 69.737403 71.331607| -1.604076 -1.457319| 0.797678 0.698150| 68.457867 70.314179|
|
||
| 25| 74.374204 76.308207| -2.084847 -2.029420| 0.598583 0.452721| 73.126251 75.389446|
|
||
| 26| 84.930125 86.916023| -7.261316 -3.683625| 0.043867 0.261632| 84.611595 85.952270|
|
||
| 27| 87.594779 88.493649| -1.613153 -1.999791| 0.622101 0.488638| 86.591236 87.516475|
|
||
| 28| 87.594779 88.493649| -1.613153 -1.999791| 0.622101 0.488638| 86.591236 87.516475|
|
||
| 29| 90.854148 92.069954| -3.001829 -2.666583| 0.275167 0.434868| 90.028143 90.910343|
|
||
| 30| 110.053563 111.594179| -2.153546 -1.974417| 0.476550 0.583974| 109.027291 110.441170|
|
||
| 31| 110.053563 111.594179| -2.153546 -1.974417| 0.476550 0.583974| 109.027291 110.441170|
|
||
| 32| 119.656041 121.416588| -0.782971 -1.833723| 0.233362 0.422231| 119.473326 120.642333|
|
||
| 33| 131.507598 132.750832| -1.517044 -1.399821| 0.677146 0.651512| 130.480338 131.838831|
|
||
| 34| 131.507598 132.750832| -1.517044 -1.399821| 0.677146 0.651512| 130.480338 131.838831|
|
||
| 35| 136.284109 137.787338| -1.901728 -2.366463| 0.446404 0.233924| 135.435170 137.233766|
|
||
| 36| 149.590087 150.503945| -4.203331 -5.377935| 0.044174 0.049883| 149.404408 150.235679|
|
||
| 37| 149.590087 150.503945| -4.203331 -5.377935| 0.044174 0.049883| 149.404408 150.235679|
|
||
| 38| 166.694447 167.872565| -0.002353 0.102027| 0.240526 0.210197| 166.693881 167.894011|
|
||
| 39| 166.694447 167.872565| -0.002353 0.102027| 0.240526 0.210197| 166.693881 167.894011|
|
||
| 40| 180.447753 181.220215| -1.554989 -1.503064| 0.792940 0.794235| 179.214739 180.026430|
|
||
| 41| 180.447753 181.220215| -1.554989 -1.503064| 0.792940 0.794235| 179.214739 180.026430|
|
||
| 42| 194.660735 195.567111| -1.796385 -1.728156| 0.834087 0.807502| 193.162392 194.171623|
|
||
| 43| 194.660735 195.567111| -1.796385 -1.728156| 0.834087 0.807502| 193.162392 194.171623|
|
||
| 44| 197.598298 198.872201| 8.104819 17.441055| 0.041565 0.011332| 197.935172 199.069841|
|
||
| 45| 200.747003 201.624004| -11.481193 -6.370443| 0.019824 0.089034| 200.519396 201.056819|
|
||
| 46| 200.747003 201.624004| -11.481193 -6.370443| 0.019824 0.089034| 200.519396 201.056819|
|
||
| 47| 205.613451 206.483160| -1.393828 -1.354055| 0.843188 0.843778| 204.438191 205.340639|
|
||
| 48| 208.018008 209.596974| -2.354425 -2.514476| 0.556435 0.489532| 206.707923 208.366057|
|
||
| 49| 208.018008 209.596974| -2.354425 -2.514476| 0.556435 0.489532| 206.707923 208.366057|
|
||
| 50| 210.993161 212.238287| -1.484909 -1.999881| 0.118279 0.178125| 210.817527 211.882058|
|
||
| 51| 210.993161 212.238287| -1.484909 -1.999881| 0.118279 0.178125| 210.817527 211.882058|
|
||
| 52| 221.955728 222.852527| -0.727750 -0.757020| 0.327810 0.268624| 221.717164 222.649174|
|
||
| 53| 221.955728 222.852527| -0.727750 -0.757020| 0.327810 0.268624| 221.717164 222.649174|
|
||
| 54| 232.740590 234.429555| -2.064295 -2.198275| 0.763308 0.770347| 231.164897 232.736120|
|
||
| 55| 251.691570 252.766754| -0.847222 -0.971987| 0.369380 0.416638| 251.378622 252.361788|
|
||
| 56| 251.691570 252.766754| -0.847222 -0.971987| 0.369380 0.416638| 251.378622 252.361788|
|
||
| 57| 251.947492 253.330821| -2.053718 -2.154076| 0.784874 0.774008| 250.335583 251.663550|
|
||
| 58| 260.797634 262.171209| -1.970979 -2.049687| 0.637915 0.631770| 259.540317 260.876278|
|
||
| 59| 261.583435 262.876038| -1.530167 -1.621248| 0.577140 0.586714| 260.700315 261.924829|
|
||
| 60| 261.583435 262.876038| -1.530167 -1.621248| 0.577140 0.586714| 260.700315 261.924829|
|
||
| 61| 263.668040 264.894284| -1.961930 -1.943154| 0.825162 0.789415| 262.049131 263.360328|
|
||
| 62| 263.668040 264.894284| -1.961930 -1.943154| 0.825162 0.789415| 262.049131 263.360328|
|
||
| 63| 270.063407 271.762855| 0.003402 -0.612336| 0.287221 0.308542| 270.064384 271.573924|
|
||
| 64| 342.949443 344.259596| -2.044016 -2.130363| 0.400131 0.523531| 342.131569 343.144285|
|
||
| 65| 353.594544 354.608335| -1.686249 -1.660433| 0.737385 0.768442| 352.351129 353.332389|
|
||
| 66| 353.594544 354.608335| -1.686249 -1.660433| 0.737385 0.768442| 352.351129 353.332389|
|
||
| 67| 356.187932 356.700054| -0.606715 -1.380866| 0.272617 0.496385| 356.022531 356.014613|
|
||
| 68| 452.496373 453.493862| -2.380178 -2.376356| 0.745981 0.765323| 450.720805 451.675182|
|
||
| 69| 710.253033 710.790841| -2.069061 -2.047363| 0.854517 0.901838| 708.484985 708.944450|
|
||
| 70| 721.957134 722.457989| -2.076642 -2.068310| 0.914201 0.903753| 720.058665 720.588747|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -6.094777 eV
|
||
UG0W0 HOMO-LUMO gap : -6.094777 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.783933 au
|
||
RPA@UG0W0 correlation energy: -0.030805 au
|
||
GM@UG0W0 total energy : -0.811127 au
|
||
GM@UG0W0 correlation energy: -0.058000 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.397973 | -10.829388 |
|
||
| 2 | 0.018475 | 0.502741 |
|
||
| 3 | 0.107659 | 2.929564 |
|
||
| 4 | 0.133763 | 3.639872 |
|
||
| 5 | 0.277893 | 7.561862 |
|
||
| 6 | 0.277893 | 7.561862 |
|
||
| 7 | 0.357991 | 9.741441 |
|
||
| 8 | 0.582059 | 15.838638 |
|
||
| 9 | 0.603145 | 16.412408 |
|
||
| 10 | 0.603145 | 16.412408 |
|
||
| 11 | 0.724408 | 19.712133 |
|
||
| 12 | 0.777834 | 21.165952 |
|
||
| 13 | 0.878937 | 23.917106 |
|
||
| 14 | 0.882282 | 24.008129 |
|
||
| 15 | 0.882282 | 24.008129 |
|
||
| 16 | 0.937122 | 25.500388 |
|
||
| 17 | 0.983459 | 26.761278 |
|
||
| 18 | 1.166719 | 31.748054 |
|
||
| 19 | 1.262096 | 34.343392 |
|
||
| 20 | 1.262096 | 34.343392 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -10.829388 eV f = 0.0000 <S**2> = 0.0314
|
||
-------------------------------------------------------------
|
||
2A -> 1B = 0.992634
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.502741 eV f = 0.0000 <S**2> = 1.9899
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.652064
|
||
1A -> 3B = -0.128315
|
||
2A -> 2B = 0.688875
|
||
2A -> 6B = -0.280025
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 2.929564 eV f = 0.0000 <S**2> = 0.1123
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.693399
|
||
1A -> 3B = 0.165505
|
||
2A -> 2B = 0.694910
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 3.639872 eV f = 0.0000 <S**2> = 0.9785
|
||
-------------------------------------------------------------
|
||
2A -> 3B = 0.990823
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 7.561862 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = 0.998463
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 7.561862 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 5B = 0.998463
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 9.741441 eV f = 0.0000 <S**2> = 0.9072
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.198985
|
||
2A -> 2B = 0.201414
|
||
2A -> 6B = 0.956069
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.838638 eV f = 0.0000 <S**2> = 0.9262
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.233663
|
||
1A -> 6B = -0.138469
|
||
2A -> 9B = 0.958994
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.412408 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.140644
|
||
2A -> 7B = 0.988703
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.412408 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.140644
|
||
2A -> 8B = -0.988703
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.712133 eV f = 0.0000 <S**2> = 0.0810
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.883811
|
||
1A -> 6B = 0.366326
|
||
2A -> 9B = 0.270068
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 21.165952 eV f = 0.0000 <S**2> = 1.0011
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.221886
|
||
1A -> 3B = 0.959869
|
||
1A -> 10B = -0.129919
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.917106 eV f = 0.0000 <S**2> = 0.9903
|
||
-------------------------------------------------------------
|
||
2A -> 10B = -0.991842
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 24.008129 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.982252
|
||
2A -> 8B = 0.141594
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.008129 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.982252
|
||
2A -> 7B = -0.141594
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 25.500388 eV f = 0.0000 <S**2> = 0.9996
|
||
-------------------------------------------------------------
|
||
2A -> 11B = -0.993491
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.761278 eV f = 0.0000 <S**2> = 0.9956
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.394900
|
||
1A -> 6B = 0.901333
|
||
1A -> 12B = 0.140647
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 31.748054 eV f = 0.0000 <S**2> = 0.9933
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.102081
|
||
1A -> 9B = -0.106910
|
||
2A -> 12B = -0.979452
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.343392 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.996287
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 34.343392 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.996287
|
||
|
||
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 = -0.7531276386
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.538 seconds
|
||
|
||
Total CPU time for QuAcK = 18.870 seconds
|
||
|