2677 lines
195 KiB
Plaintext
2677 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000106 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.336322 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 2.5511302694
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------------------
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Nuclear repulsion energy = 0.3919831190
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
|
||
Exponents Contraction
|
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2.2920000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
|
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0.8380000000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
|
||
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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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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|
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Total CPU time for reading integrals = 1.148 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 | -0.9247347603 | -0.7061507925 | 1.000000 |
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| 2 | -0.9435128217 | -0.6732329611 | 0.019925 |
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||
| 3 | -0.9456710093 | -0.6618458630 | 0.005853 |
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||
| 4 | -0.9459810692 | -0.6578591344 | 0.002409 |
|
||
| 5 | -0.9460356187 | -0.6564388151 | 0.001215 |
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||
| 6 | -0.9460467149 | -0.6559239016 | 0.000604 |
|
||
| 7 | -0.9460491697 | -0.6557342068 | 0.000299 |
|
||
| 8 | -0.9460497365 | -0.6556633165 | 0.000147 |
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||
| 9 | -0.9460498701 | -0.6556364898 | 0.000072 |
|
||
| 10 | -0.9460499019 | -0.6556262265 | 0.000036 |
|
||
| 11 | -0.9460499095 | -0.6556222630 | 0.000017 |
|
||
| 12 | -0.9460499113 | -0.6556207200 | 0.000009 |
|
||
| 13 | -0.9460499118 | -0.6556201153 | 0.000004 |
|
||
| 14 | -0.9460499119 | -0.6556198770 | 0.000002 |
|
||
| 15 | -0.9460499119 | -0.6556197827 | 0.000001 |
|
||
| 16 | -0.9460499119 | -0.6556197452 | 0.000000 |
|
||
| 17 | -0.9460499119 | -0.6556197302 | 0.000000 |
|
||
| 18 | -0.9460499119 | -0.6556197242 | 0.000000 |
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||
| 19 | -0.9460499119 | -0.6556197218 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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-------------------------------------------------
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Summary
|
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-------------------------------------------------
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One-electron energy: -1.6606638619 au
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||
One-electron a energy: -1.6606638619 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.1229207199 au
|
||
Kinetic a energy: 1.1229207199 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.7835845818 au
|
||
Potential a energy: -2.7835845818 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3226308309 au
|
||
Two-electron aa energy: 0.3226308309 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9782505528 au
|
||
Hartree aa energy: 0.9782505528 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6556197218 au
|
||
Exchange a energy: -0.6556197218 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3380330309 au
|
||
Nuclear repulsion: 0.3919831190 au
|
||
UHF energy: -0.9460499119 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -9.908126 eV
|
||
UHF LUMO a energy: 5.771422 eV
|
||
UHF HOMOa-LUMOa gap: 15.679548 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -0.342163 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 0.72803654 -0.75726894 -0.09415602 -0.05199283 0.00000015
|
||
2 -0.00223488 -0.00486131 -0.17362628 0.18090100 -0.00000007
|
||
3 -0.04789458 -0.04363530 1.68910081 -1.82614432 0.00000061
|
||
4 -0.10512797 -0.23242493 -1.15142978 2.51037776 -0.00000066
|
||
5 0.00000001 -0.00000003 0.00000001 -0.00000005 -0.19697214
|
||
6 -0.00000001 0.00000007 -0.00000001 0.00000010 0.40647497
|
||
7 -0.00512174 0.00139647 0.04060378 0.12041072 -0.00000005
|
||
8 -0.00000002 0.00000011 -0.00000002 0.00000018 0.70755003
|
||
9 0.00000004 -0.00000023 0.00000005 -0.00000037 -1.46011194
|
||
10 0.03129350 0.01008465 -0.13853929 -0.44744514 0.00000016
|
||
11 0.00000003 -0.00000008 0.00000001 -0.00000010 -0.38610094
|
||
12 -0.00000007 0.00000017 -0.00000003 0.00000021 0.79676429
|
||
13 -0.00206132 0.01638854 0.07218029 0.20320839 -0.00000010
|
||
14 0.00044021 -0.00055039 -0.01629548 0.01375484 -0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00103319
|
||
17 0.00044021 -0.00055039 -0.01629548 0.01375484 -0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00213211
|
||
19 0.00111328 0.00007249 -0.01398308 0.01365117 -0.00000000
|
||
20 0.00132027 -0.00218138 -0.18623780 0.18222803 -0.00000006
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
22 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00320201
|
||
23 0.00132027 -0.00218138 -0.18623780 0.18222803 -0.00000006
|
||
24 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00660773
|
||
25 0.00534545 -0.00048617 -0.18053874 0.17633869 -0.00000006
|
||
26 0.00000001 -0.00000005 0.00000001 -0.00000007 -0.28596511
|
||
27 -0.00000001 0.00000004 -0.00000001 0.00000007 0.26391072
|
||
28 -0.00440571 -0.00046898 0.02184709 0.07850214 -0.00000003
|
||
29 0.00000000 -0.00000002 0.00000000 -0.00000003 -0.12788748
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.00000002 0.00000000 -0.00000003 -0.12986135
|
||
32 -0.00000002 0.00000010 -0.00000002 0.00000015 0.59012232
|
||
33 -0.00440571 -0.00046898 0.02184709 0.07850214 -0.00000003
|
||
34 -0.00000001 0.00000004 -0.00000001 0.00000007 0.26798402
|
||
35 -0.00907440 -0.00110727 0.06172319 0.17833318 -0.00000007
|
||
36 0.72803654 0.75726894 -0.09415602 0.05199283 -0.00000015
|
||
37 -0.00223488 0.00486131 -0.17362628 -0.18090100 0.00000007
|
||
38 -0.04789458 0.04363530 1.68910081 1.82614432 -0.00000061
|
||
39 -0.10512797 0.23242493 -1.15142978 -2.51037776 0.00000066
|
||
40 -0.00000001 -0.00000003 -0.00000001 -0.00000005 -0.19697214
|
||
41 0.00000001 0.00000007 0.00000001 0.00000010 0.40647497
|
||
42 0.00512174 0.00139647 -0.04060378 0.12041072 -0.00000005
|
||
43 0.00000002 0.00000011 0.00000002 0.00000018 0.70755003
|
||
44 -0.00000004 -0.00000023 -0.00000005 -0.00000037 -1.46011194
|
||
45 -0.03129350 0.01008465 0.13853929 -0.44744514 0.00000016
|
||
46 -0.00000003 -0.00000008 -0.00000001 -0.00000010 -0.38610094
|
||
47 0.00000007 0.00000017 0.00000003 0.00000021 0.79676429
|
||
48 0.00206132 0.01638854 -0.07218029 0.20320839 -0.00000010
|
||
49 0.00044021 0.00055039 -0.01629548 -0.01375484 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00103319
|
||
52 0.00044021 0.00055039 -0.01629548 -0.01375484 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00213211
|
||
54 0.00111328 -0.00007249 -0.01398308 -0.01365117 0.00000000
|
||
55 0.00132027 0.00218138 -0.18623780 -0.18222803 0.00000006
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00320201
|
||
58 0.00132027 0.00218138 -0.18623780 -0.18222803 0.00000006
|
||
59 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00660773
|
||
60 0.00534545 0.00048617 -0.18053874 -0.17633869 0.00000006
|
||
61 -0.00000001 -0.00000005 -0.00000001 -0.00000007 -0.28596511
|
||
62 0.00000001 0.00000004 0.00000001 0.00000007 0.26391072
|
||
63 0.00440571 -0.00046898 -0.02184709 0.07850214 -0.00000003
|
||
64 -0.00000000 -0.00000002 -0.00000000 -0.00000003 -0.12788748
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00000000 -0.00000002 -0.00000000 -0.00000003 -0.12986135
|
||
67 0.00000002 0.00000010 0.00000002 0.00000015 0.59012232
|
||
68 0.00440571 -0.00046898 -0.02184709 0.07850214 -0.00000003
|
||
69 0.00000001 0.00000004 0.00000001 0.00000007 0.26798402
|
||
70 0.00907440 -0.00110727 -0.06172319 0.17833318 -0.00000007
|
||
6 7 8 9 10
|
||
1 0.00000000 0.09674001 -0.00000001 -0.00000000 0.56882633
|
||
2 -0.00000000 0.04724922 0.00000002 0.00000000 -0.09680971
|
||
3 0.00000000 -0.95595826 -0.00000018 -0.00000001 1.19105471
|
||
4 -0.00000000 0.38404946 0.00000007 0.00000001 1.13862323
|
||
5 0.40647497 -0.00000003 0.29363980 -0.50882730 -0.00000001
|
||
6 0.19697214 0.00000005 -0.50882730 -0.29363980 0.00000003
|
||
7 -0.00000000 0.52290097 0.00000007 0.00000001 0.70902413
|
||
8 -1.46011194 0.00000009 -1.06548178 1.84629678 0.00000005
|
||
9 -0.70755003 -0.00000019 1.84629678 1.06548178 -0.00000010
|
||
10 0.00000000 -1.87390195 -0.00000024 -0.00000002 -2.64571703
|
||
11 0.79676429 -0.00000006 0.69137159 -1.19802813 -0.00000001
|
||
12 0.38610094 0.00000013 -1.19802813 -0.69137159 0.00000003
|
||
13 -0.00000000 1.07947973 0.00000013 0.00000001 2.91668218
|
||
14 0.00000000 0.00536636 0.00000000 0.00000000 0.01612035
|
||
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00213211 0.00000000 -0.00147120 0.00254934 0.00000000
|
||
17 -0.00000000 0.00536636 0.00000000 0.00000000 0.01612035
|
||
18 0.00103319 -0.00000000 0.00254934 0.00147120 -0.00000000
|
||
19 0.00000000 0.01592957 0.00000000 0.00000000 -0.02210779
|
||
20 -0.00000000 0.07264781 0.00000002 0.00000000 -0.02763161
|
||
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
22 -0.00660773 -0.00000000 0.00601432 -0.01042179 0.00000000
|
||
23 0.00000000 0.07264781 0.00000002 0.00000000 -0.02763161
|
||
24 -0.00320201 0.00000000 -0.01042179 -0.00601432 -0.00000000
|
||
25 -0.00000000 0.07739748 0.00000002 0.00000000 0.16424876
|
||
26 0.59012232 -0.00000004 0.42499055 -0.73643558 -0.00000002
|
||
27 0.12788748 0.00000003 -0.32934400 -0.19006155 0.00000002
|
||
28 0.00000000 0.33258292 0.00000004 0.00000000 0.45250061
|
||
29 0.26391072 -0.00000002 0.19006155 -0.32934400 -0.00000001
|
||
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
31 0.26798402 -0.00000002 0.18957451 -0.32850004 -0.00000001
|
||
32 0.28596511 0.00000008 -0.73643558 -0.42499055 0.00000004
|
||
33 -0.00000000 0.33258292 0.00000004 0.00000000 0.45250061
|
||
34 0.12986135 0.00000003 -0.32850004 -0.18957451 0.00000002
|
||
35 -0.00000000 0.76206575 0.00000009 0.00000001 1.03087424
|
||
36 -0.00000000 0.09674001 -0.00000001 -0.00000000 -0.56882633
|
||
37 0.00000000 0.04724922 0.00000002 0.00000000 0.09680971
|
||
38 -0.00000000 -0.95595826 -0.00000018 -0.00000001 -1.19105471
|
||
39 0.00000000 0.38404946 0.00000007 0.00000001 -1.13862323
|
||
40 0.40647497 0.00000003 -0.29363980 0.50882730 -0.00000001
|
||
41 0.19697214 -0.00000005 0.50882730 0.29363980 0.00000003
|
||
42 -0.00000000 -0.52290097 -0.00000007 -0.00000001 0.70902413
|
||
43 -1.46011194 -0.00000009 1.06548178 -1.84629678 0.00000005
|
||
44 -0.70755003 0.00000019 -1.84629678 -1.06548178 -0.00000010
|
||
45 0.00000000 1.87390195 0.00000024 0.00000002 -2.64571703
|
||
46 0.79676429 0.00000006 -0.69137159 1.19802813 -0.00000001
|
||
47 0.38610094 -0.00000013 1.19802813 0.69137159 0.00000003
|
||
48 -0.00000000 -1.07947973 -0.00000013 -0.00000001 2.91668218
|
||
49 -0.00000000 0.00536636 0.00000000 0.00000000 -0.01612035
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00213211 0.00000000 -0.00147120 0.00254934 0.00000000
|
||
52 0.00000000 0.00536636 0.00000000 0.00000000 -0.01612035
|
||
53 -0.00103319 -0.00000000 0.00254934 0.00147120 0.00000000
|
||
54 0.00000000 0.01592957 0.00000000 0.00000000 0.02210779
|
||
55 0.00000000 0.07264781 0.00000002 0.00000000 0.02763161
|
||
56 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
57 0.00660773 -0.00000000 0.00601432 -0.01042179 -0.00000000
|
||
58 -0.00000000 0.07264781 0.00000002 0.00000000 0.02763161
|
||
59 0.00320201 0.00000000 -0.01042179 -0.00601432 0.00000000
|
||
60 0.00000000 0.07739748 0.00000002 0.00000000 -0.16424876
|
||
61 0.59012232 0.00000004 -0.42499055 0.73643558 -0.00000002
|
||
62 0.12788748 -0.00000003 0.32934400 0.19006155 0.00000002
|
||
63 0.00000000 -0.33258292 -0.00000004 -0.00000000 0.45250061
|
||
64 0.26391072 0.00000002 -0.19006155 0.32934400 -0.00000001
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
66 0.26798402 0.00000002 -0.18957451 0.32850004 -0.00000001
|
||
67 0.28596511 -0.00000008 0.73643558 0.42499055 0.00000004
|
||
68 -0.00000000 -0.33258292 -0.00000004 -0.00000000 0.45250061
|
||
69 0.12986135 -0.00000003 0.32850004 0.18957451 0.00000002
|
||
70 -0.00000000 -0.76206575 -0.00000009 -0.00000001 1.03087424
|
||
11 12 13 14 15
|
||
1 -1.95909165 -1.85193528 -0.47040599 0.00000002 0.00000002
|
||
2 -0.97579651 -1.29047861 -0.13010786 0.00000000 0.00000000
|
||
3 4.54152611 6.79096404 0.96259667 -0.00000002 -0.00000002
|
||
4 -0.36144785 -0.77728331 -0.06088170 0.00000001 0.00000001
|
||
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6 0.00000003 0.00000004 0.00000000 -0.00000000 -0.00000000
|
||
7 -2.02471436 -0.35956580 -0.65922047 0.10077586 0.65925683
|
||
8 0.00000009 0.00000012 0.00000001 -0.00000000 -0.00000000
|
||
9 -0.00000019 -0.00000025 -0.00000002 0.00000001 0.00000001
|
||
10 7.70430015 1.16531522 -0.42570071 -0.16072166 -2.70105100
|
||
11 -0.00000001 -0.00000001 -0.00000000 0.00000000 0.00000000
|
||
12 0.00000001 0.00000002 0.00000000 -0.00000000 -0.00000000
|
||
13 -0.01703441 0.03038012 1.14766819 -0.05402395 0.48232479
|
||
14 -0.44823549 -0.21630613 0.05543216 -3.52039976 -3.65740798
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
17 -0.44823549 -0.21630613 0.05543216 -3.52039976 -3.65740798
|
||
18 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.55774754 -0.80097130 0.04284457 -3.49025342 -3.61132189
|
||
20 0.55444720 0.42554141 0.02540625 -3.26538407 -3.53308310
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.55444720 0.42554141 0.02540625 -3.26538407 -3.53308310
|
||
24 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
25 2.19853966 0.83676780 1.87718095 -3.28506579 -3.76747619
|
||
26 -0.00000005 -0.00000006 -0.00000000 0.00000000 0.00000000
|
||
27 0.00000005 0.00000006 0.00000000 -0.00000000 -0.00000000
|
||
28 -1.71574920 -0.45013121 0.08531139 0.13461583 0.48530258
|
||
29 -0.00000002 -0.00000003 -0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000002 -0.00000003 -0.00000000 0.00000000 0.00000000
|
||
32 0.00000011 0.00000013 0.00000001 -0.00000000 -0.00000000
|
||
33 -1.71574920 -0.45013121 0.08531139 0.13461583 0.48530258
|
||
34 0.00000005 0.00000006 0.00000000 -0.00000000 -0.00000000
|
||
35 -2.74843982 -0.48210255 1.93995256 0.02102873 1.23788946
|
||
36 -8.87774129 9.44869815 -1.48368399 -54.43561698 57.02195367
|
||
37 1.46994074 -2.27090863 0.48063133 26.46815632 -27.28873704
|
||
38 5.94459489 -5.97447589 0.41072625 31.86214971 -34.43918595
|
||
39 2.28041982 -2.56435050 0.14681885 15.42377360 -15.79179236
|
||
40 -0.00000002 0.00000002 -0.00000000 -0.00000000 0.00000000
|
||
41 0.00000003 -0.00000004 0.00000000 0.00000000 -0.00000000
|
||
42 -2.02471436 0.35956580 -0.65922047 -0.10077586 0.65925683
|
||
43 0.00000009 -0.00000012 0.00000001 0.00000000 -0.00000000
|
||
44 -0.00000019 0.00000025 -0.00000002 -0.00000001 0.00000001
|
||
45 7.70430015 -1.16531522 -0.42570071 0.16072166 -2.70105100
|
||
46 -0.00000001 0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
47 0.00000001 -0.00000002 0.00000000 0.00000000 -0.00000000
|
||
48 -0.01703441 -0.03038012 1.14766819 0.05402395 0.48232479
|
||
49 0.44823549 -0.21630613 -0.05543216 -3.52039977 3.65740798
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.44823549 -0.21630613 -0.05543216 -3.52039977 3.65740798
|
||
53 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
54 0.55774754 -0.80097130 -0.04284457 -3.49025342 3.61132189
|
||
55 -0.55444720 0.42554141 -0.02540625 -3.26538407 3.53308310
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
58 -0.55444720 0.42554141 -0.02540625 -3.26538407 3.53308310
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -2.19853966 0.83676780 -1.87718095 -3.28506579 3.76747619
|
||
61 -0.00000005 0.00000006 -0.00000000 -0.00000000 0.00000000
|
||
62 0.00000005 -0.00000006 0.00000000 0.00000000 -0.00000000
|
||
63 -1.71574920 0.45013121 0.08531139 -0.13461583 0.48530258
|
||
64 -0.00000002 0.00000003 -0.00000000 -0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00000002 0.00000003 -0.00000000 -0.00000000 0.00000000
|
||
67 0.00000011 -0.00000013 0.00000001 0.00000000 -0.00000000
|
||
68 -1.71574920 0.45013121 0.08531139 -0.13461583 0.48530258
|
||
69 0.00000005 -0.00000006 0.00000000 0.00000000 -0.00000000
|
||
70 -2.74843982 0.48210255 1.93995256 -0.02102873 1.23788946
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.55164086 0.48173312 0.02323011 0.18415064 -0.00000000
|
||
2 -0.01003166 0.05326447 0.25345996 -0.28082874 0.00000000
|
||
3 -0.38750159 -0.75664192 -1.96115848 2.12974607 -0.00000002
|
||
4 0.32155465 1.58767302 1.13933024 -2.08778831 0.00000002
|
||
5 -0.00000001 -0.00000001 -0.00000001 -0.00000013 0.44904924
|
||
6 0.00000001 0.00000003 0.00000002 0.00000027 0.22307069
|
||
7 0.00460514 0.05569810 -0.03686077 -0.15295839 0.00000000
|
||
8 0.00000002 0.00000005 0.00000003 0.00000046 -1.63180568
|
||
9 -0.00000005 -0.00000010 -0.00000007 -0.00000096 -0.81061940
|
||
10 -0.00790839 -0.21578097 0.12757310 0.56247312 -0.00000001
|
||
11 -0.00000002 -0.00000003 -0.00000000 -0.00000025 0.82766545
|
||
12 0.00000005 0.00000006 0.00000001 0.00000052 0.41115292
|
||
13 0.02393513 0.10648193 -0.05515236 -0.28412855 0.00000000
|
||
14 0.00469419 0.00738506 0.01766559 -0.01417839 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
16 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00210169
|
||
17 0.00469419 0.00738506 0.01766559 -0.01417839 -0.00000000
|
||
18 -0.00000000 0.00000000 0.00000000 0.00000000 0.00104404
|
||
19 0.00479227 0.00664638 0.01526627 -0.01361284 0.00000000
|
||
20 0.03532691 0.07983974 0.22073700 -0.21763427 -0.00000001
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
||
22 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00754854
|
||
23 0.03532691 0.07983974 0.22073700 -0.21763427 0.00000001
|
||
24 0.00000000 -0.00000001 -0.00000000 -0.00000001 -0.00374983
|
||
25 0.03719129 0.07752260 0.21633766 -0.21208649 0.00000000
|
||
26 -0.00000001 -0.00000002 -0.00000001 -0.00000019 0.65411717
|
||
27 0.00000001 0.00000002 0.00000001 0.00000017 0.14531789
|
||
28 0.00277825 0.03727340 -0.01883508 -0.09881469 0.00000000
|
||
29 -0.00000000 -0.00000001 -0.00000001 -0.00000008 0.29253009
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 -0.00000001 -0.00000001 -0.00000008 0.29664233
|
||
32 0.00000002 0.00000004 0.00000002 0.00000039 0.32494069
|
||
33 0.00277825 0.03727340 -0.01883508 -0.09881469 0.00000000
|
||
34 0.00000001 0.00000002 0.00000001 0.00000018 0.14736070
|
||
35 0.00466738 0.08476150 -0.05669667 -0.22418677 0.00000000
|
||
36 0.55164086 -0.48173312 0.02323011 -0.18415064 0.00000000
|
||
37 -0.01003166 -0.05326447 0.25345996 0.28082874 -0.00000000
|
||
38 -0.38750159 0.75664192 -1.96115848 -2.12974607 0.00000002
|
||
39 0.32155465 -1.58767302 1.13933024 2.08778831 -0.00000002
|
||
40 0.00000001 -0.00000001 0.00000001 -0.00000013 0.44904924
|
||
41 -0.00000001 0.00000003 -0.00000002 0.00000027 0.22307069
|
||
42 -0.00460514 0.05569810 0.03686077 -0.15295839 0.00000000
|
||
43 -0.00000002 0.00000005 -0.00000003 0.00000046 -1.63180568
|
||
44 0.00000005 -0.00000010 0.00000007 -0.00000096 -0.81061940
|
||
45 0.00790839 -0.21578097 -0.12757310 0.56247312 -0.00000001
|
||
46 0.00000002 -0.00000003 0.00000000 -0.00000025 0.82766545
|
||
47 -0.00000005 0.00000006 -0.00000001 0.00000052 0.41115292
|
||
48 -0.02393513 0.10648193 0.05515236 -0.28412855 0.00000000
|
||
49 0.00469419 -0.00738506 0.01766559 0.01417839 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00210169
|
||
52 0.00469419 -0.00738506 0.01766559 0.01417839 0.00000000
|
||
53 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00104404
|
||
54 0.00479227 -0.00664638 0.01526627 0.01361284 -0.00000000
|
||
55 0.03532691 -0.07983974 0.22073700 0.21763427 0.00000001
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
||
57 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00754854
|
||
58 0.03532691 -0.07983974 0.22073700 0.21763427 -0.00000001
|
||
59 0.00000000 0.00000001 -0.00000000 0.00000001 0.00374983
|
||
60 0.03719129 -0.07752260 0.21633766 0.21208649 -0.00000000
|
||
61 0.00000001 -0.00000002 0.00000001 -0.00000019 0.65411717
|
||
62 -0.00000001 0.00000002 -0.00000001 0.00000017 0.14531789
|
||
63 -0.00277825 0.03727340 0.01883508 -0.09881469 0.00000000
|
||
64 0.00000000 -0.00000001 0.00000001 -0.00000008 0.29253009
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00000001 0.00000001 -0.00000008 0.29664233
|
||
67 -0.00000002 0.00000004 -0.00000002 0.00000039 0.32494069
|
||
68 -0.00277825 0.03727340 0.01883508 -0.09881469 0.00000000
|
||
69 -0.00000001 0.00000002 -0.00000001 0.00000018 0.14736070
|
||
70 -0.00466738 0.08476150 0.05669667 -0.22418677 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.00000019 0.12500693 0.00000000 0.00000000 0.33014860
|
||
2 0.00000015 0.06017944 -0.00000000 -0.00000002 -0.30123620
|
||
3 -0.00000117 -1.00932022 0.00000002 0.00000052 2.29272790
|
||
4 0.00000123 0.35164314 -0.00000001 -0.00000020 0.90461191
|
||
5 -0.22307069 0.00000017 0.58135439 0.25630270 0.00000001
|
||
6 0.44904924 -0.00000036 0.25630270 -0.58135439 -0.00000002
|
||
7 0.00000011 0.59518118 -0.00000001 -0.00000038 0.74237970
|
||
8 0.81061940 -0.00000062 -2.12735706 -0.93789154 -0.00000004
|
||
9 -1.63180568 0.00000130 -0.93789154 2.12735706 0.00000007
|
||
10 -0.00000039 -2.16242751 0.00000004 0.00000139 -2.78821213
|
||
11 -0.41115292 0.00000038 1.31083473 0.57790995 0.00000001
|
||
12 0.82766545 -0.00000080 0.57790995 -1.31083473 -0.00000003
|
||
13 0.00000025 1.14885556 -0.00000002 -0.00000072 3.16107127
|
||
14 0.00000001 0.00563429 0.00000000 -0.00000000 0.01272404
|
||
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
16 -0.00104404 -0.00000000 -0.00313925 -0.00138401 0.00000000
|
||
17 0.00000001 0.00563429 -0.00000000 -0.00000000 0.01272404
|
||
18 0.00210169 0.00000000 -0.00138401 0.00313925 -0.00000000
|
||
19 0.00000001 0.01715507 -0.00000000 -0.00000001 -0.03115722
|
||
20 0.00000012 0.07828401 -0.00000001 -0.00000003 -0.15172123
|
||
21 -0.00000001 0.00000000 0.00000001 0.00000001 0.00000000
|
||
22 0.00374983 -0.00000000 0.01643739 0.00724678 -0.00000000
|
||
23 0.00000013 0.07828401 0.00000001 -0.00000005 -0.15172123
|
||
24 -0.00754854 0.00000000 0.00724678 -0.01643739 0.00000001
|
||
25 0.00000012 0.08687508 -0.00000000 -0.00000003 0.08965726
|
||
26 -0.32494069 0.00000025 0.84322190 0.37175268 0.00000001
|
||
27 0.29253009 -0.00000023 0.16625285 -0.37710030 -0.00000001
|
||
28 0.00000007 0.38009481 -0.00000001 -0.00000024 0.47370773
|
||
29 -0.14531789 0.00000011 0.37710030 0.16625285 0.00000001
|
||
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
31 -0.14736070 0.00000011 0.37626065 0.16588267 0.00000001
|
||
32 0.65411717 -0.00000052 0.37175268 -0.84322190 -0.00000003
|
||
33 0.00000007 0.38009481 -0.00000001 -0.00000024 0.47370773
|
||
34 0.29664233 -0.00000023 0.16588267 -0.37626065 -0.00000001
|
||
35 0.00000016 0.87052648 -0.00000002 -0.00000056 1.08073871
|
||
36 0.00000019 0.12500693 0.00000000 0.00000000 -0.33014860
|
||
37 -0.00000015 0.06017944 -0.00000000 -0.00000002 0.30123620
|
||
38 0.00000117 -1.00932022 0.00000002 0.00000052 -2.29272790
|
||
39 -0.00000123 0.35164314 -0.00000001 -0.00000020 -0.90461191
|
||
40 -0.22307069 -0.00000017 -0.58135439 -0.25630270 0.00000001
|
||
41 0.44904924 0.00000036 -0.25630270 0.58135439 -0.00000002
|
||
42 0.00000011 -0.59518118 0.00000001 0.00000038 0.74237970
|
||
43 0.81061940 0.00000062 2.12735706 0.93789154 -0.00000004
|
||
44 -1.63180568 -0.00000130 0.93789154 -2.12735706 0.00000007
|
||
45 -0.00000039 2.16242751 -0.00000004 -0.00000139 -2.78821213
|
||
46 -0.41115292 -0.00000038 -1.31083473 -0.57790995 0.00000001
|
||
47 0.82766545 0.00000080 -0.57790995 1.31083473 -0.00000003
|
||
48 0.00000025 -1.14885556 0.00000002 0.00000072 3.16107127
|
||
49 -0.00000001 0.00563429 0.00000000 -0.00000000 -0.01272404
|
||
50 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
51 0.00104404 -0.00000000 -0.00313925 -0.00138401 -0.00000000
|
||
52 -0.00000001 0.00563429 -0.00000000 -0.00000000 -0.01272404
|
||
53 -0.00210169 0.00000000 -0.00138401 0.00313925 0.00000000
|
||
54 -0.00000001 0.01715507 -0.00000000 -0.00000001 0.03115722
|
||
55 -0.00000012 0.07828401 -0.00000001 -0.00000003 0.15172123
|
||
56 0.00000001 0.00000000 0.00000001 0.00000001 0.00000000
|
||
57 -0.00374983 -0.00000000 0.01643739 0.00724678 0.00000000
|
||
58 -0.00000013 0.07828401 0.00000001 -0.00000005 0.15172123
|
||
59 0.00754854 0.00000000 0.00724678 -0.01643739 -0.00000001
|
||
60 -0.00000012 0.08687508 -0.00000000 -0.00000003 -0.08965726
|
||
61 -0.32494069 -0.00000025 -0.84322190 -0.37175268 0.00000001
|
||
62 0.29253009 0.00000023 -0.16625285 0.37710030 -0.00000001
|
||
63 0.00000007 -0.38009481 0.00000001 0.00000024 0.47370773
|
||
64 -0.14531789 -0.00000011 -0.37710030 -0.16625285 0.00000001
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.14736070 -0.00000011 -0.37626065 -0.16588267 0.00000001
|
||
67 0.65411717 0.00000052 -0.37175268 0.84322190 -0.00000003
|
||
68 0.00000007 -0.38009481 0.00000001 0.00000024 0.47370773
|
||
69 0.29664233 0.00000023 -0.16588267 0.37626065 -0.00000001
|
||
70 0.00000016 -0.87052648 0.00000002 0.00000056 1.08073871
|
||
11 12 13 14 15
|
||
1 -2.00593764 -1.98942680 -0.00000006 0.00000008 -0.53352965
|
||
2 -0.95801797 -1.25149690 -0.00000002 0.00000003 -0.15205537
|
||
3 4.48126253 6.49086113 0.00000007 -0.00000010 1.08433703
|
||
4 -0.28858340 -0.78232584 -0.00000001 0.00000002 -0.05638034
|
||
5 0.00000001 -0.00000001 1.36987871 0.27193610 -0.00000006
|
||
6 -0.00000002 0.00000003 -0.27193610 1.36987871 0.00000013
|
||
7 0.24262612 0.00108743 -0.00000002 0.00000003 -1.44113136
|
||
8 -0.00000002 0.00000006 -5.17337971 -1.02697320 0.00000024
|
||
9 0.00000004 -0.00000012 1.02697320 -5.17337971 -0.00000049
|
||
10 -0.94243723 -0.02927741 0.00000009 -0.00000011 5.47022617
|
||
11 0.00000001 -0.00000001 0.94531896 0.18765629 -0.00000006
|
||
12 -0.00000002 0.00000002 -0.18765629 0.94531896 0.00000012
|
||
13 0.20567872 1.13146331 -0.00000004 0.00000005 -1.17149562
|
||
14 -0.04548796 -0.03090837 -0.00000000 -0.00000000 -0.00345227
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 0.00000000 -0.00000000 0.03370450 0.00669072 0.00000000
|
||
17 -0.04548796 -0.03090837 -0.00000000 0.00000000 -0.00345227
|
||
18 -0.00000000 0.00000000 -0.00669072 0.03370450 0.00000000
|
||
19 -0.03816570 -0.05431069 0.00000000 -0.00000000 -0.03513501
|
||
20 -0.70748444 -0.83500055 0.00000000 0.00000003 -0.14332282
|
||
21 0.00000000 0.00000000 -0.00000003 0.00000001 0.00000000
|
||
22 -0.00000000 0.00000000 -0.25705356 -0.05102798 -0.00000001
|
||
23 -0.70748444 -0.83500055 -0.00000001 -0.00000002 -0.14332282
|
||
24 0.00000000 -0.00000001 0.05102798 -0.25705356 0.00000002
|
||
25 -0.72778680 -0.64809201 -0.00000002 0.00000002 -0.10126697
|
||
26 0.00000001 -0.00000002 2.01931344 0.40085609 -0.00000009
|
||
27 -0.00000001 0.00000002 -0.17926830 0.90306442 0.00000009
|
||
28 0.14574096 -0.00429299 -0.00000001 0.00000002 -0.93318252
|
||
29 0.00000000 -0.00000001 0.90306442 0.17926830 -0.00000004
|
||
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.00000001 0.91903690 0.18243901 -0.00000004
|
||
32 -0.00000002 0.00000004 -0.40085609 2.01931344 0.00000019
|
||
33 0.14574096 -0.00429299 -0.00000001 0.00000002 -0.93318252
|
||
34 -0.00000001 0.00000002 -0.18243901 0.91903690 0.00000009
|
||
35 0.37261718 -0.00453748 -0.00000003 0.00000004 -2.14689873
|
||
36 -2.00593764 1.98942680 0.00000006 -0.00000008 -0.53352965
|
||
37 -0.95801797 1.25149690 0.00000002 -0.00000003 -0.15205537
|
||
38 4.48126253 -6.49086113 -0.00000007 0.00000010 1.08433703
|
||
39 -0.28858340 0.78232584 0.00000001 -0.00000002 -0.05638034
|
||
40 -0.00000001 -0.00000001 1.36987871 0.27193610 0.00000006
|
||
41 0.00000002 0.00000003 -0.27193610 1.36987871 -0.00000013
|
||
42 -0.24262612 0.00108743 -0.00000002 0.00000003 1.44113136
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|
||
41 -0.00000005 0.00000006 0.00000000 0.00000000 -0.00000000
|
||
42 1.93189821 -0.34454816 -0.64827830 -0.10098805 0.65944285
|
||
43 -0.00000015 0.00000017 0.00000001 0.00000000 -0.00000000
|
||
44 0.00000031 -0.00000035 -0.00000002 -0.00000001 0.00000001
|
||
45 -7.33645992 1.09350108 -0.47623692 0.16149069 -2.70201873
|
||
46 0.00000001 -0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
47 -0.00000002 0.00000003 0.00000000 0.00000000 -0.00000000
|
||
48 0.02150434 0.03281558 1.14070783 0.05393791 0.48239907
|
||
49 -0.45526031 0.22384825 -0.05600212 -3.52029644 3.65728468
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.45526031 0.22384825 -0.05600212 -3.52029644 3.65728468
|
||
53 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
||
54 -0.55396570 0.79408831 -0.04657296 -3.49010695 3.61109803
|
||
55 0.55870500 -0.42858948 -0.02605007 -3.26512533 3.53286711
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
58 0.55870500 -0.42858948 -0.02605007 -3.26512533 3.53286711
|
||
59 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 2.12830115 -0.82812923 -1.85875552 -3.28485251 3.76733365
|
||
61 0.00000008 -0.00000009 -0.00000000 -0.00000000 0.00000000
|
||
62 -0.00000008 0.00000009 0.00000000 0.00000000 -0.00000000
|
||
63 1.63074086 -0.42802659 0.09757694 -0.13480961 0.48549312
|
||
64 0.00000004 -0.00000004 -0.00000000 -0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000004 -0.00000004 -0.00000000 -0.00000000 0.00000000
|
||
67 -0.00000017 0.00000019 0.00000001 0.00000000 -0.00000000
|
||
68 1.63074086 -0.42802659 0.09757694 -0.13480961 0.48549312
|
||
69 -0.00000008 0.00000009 0.00000000 0.00000000 -0.00000000
|
||
70 2.61001725 -0.44606699 1.95385392 -0.02138266 1.23845404
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.65128528
|
||
2 -0.36411692
|
||
3 0.21209586
|
||
4 0.27446609
|
||
5 0.39052912
|
||
6 0.39052912
|
||
7 0.57164017
|
||
8 0.63020713
|
||
9 0.63020713
|
||
10 0.94333407
|
||
11 1.09783165
|
||
12 1.17776011
|
||
13 1.66893820
|
||
14 1.67513763
|
||
15 1.67513763
|
||
16 1.90063380
|
||
17 1.90063380
|
||
18 1.94132526
|
||
19 1.94132526
|
||
20 2.01018452
|
||
21 2.01018452
|
||
22 2.23811437
|
||
23 2.23811437
|
||
24 2.32580925
|
||
25 2.69666642
|
||
26 2.82732369
|
||
27 2.82732369
|
||
28 3.03751119
|
||
29 3.08093792
|
||
30 3.89380173
|
||
31 4.39460123
|
||
32 4.39460123
|
||
33 4.40458259
|
||
34 4.51140519
|
||
35 4.51140519
|
||
36 4.95563562
|
||
37 5.64165842
|
||
38 5.64165842
|
||
39 5.68611685
|
||
40 5.68611685
|
||
41 5.97210637
|
||
42 5.97210637
|
||
43 6.10624063
|
||
44 6.10624063
|
||
45 6.25638646
|
||
46 6.52141690
|
||
47 6.52141690
|
||
48 7.58936384
|
||
49 7.58936384
|
||
50 8.06090329
|
||
51 8.06090329
|
||
52 8.21430368
|
||
53 8.21430368
|
||
54 8.26440053
|
||
55 8.26440053
|
||
56 8.58024537
|
||
57 8.58876296
|
||
58 8.58876296
|
||
59 9.05535507
|
||
60 9.20324213
|
||
61 9.60788815
|
||
62 9.65035861
|
||
63 9.65035861
|
||
64 9.76013355
|
||
65 9.76013355
|
||
66 9.77251149
|
||
67 9.93912416
|
||
68 10.72117975
|
||
69 22.59693940
|
||
70 23.98031276
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.01257426
|
||
2 0.13920851
|
||
3 0.29241365
|
||
4 0.42963679
|
||
5 0.46430505
|
||
6 0.46430505
|
||
7 0.66780598
|
||
8 0.69501021
|
||
9 0.69501021
|
||
10 1.00361187
|
||
11 1.18403480
|
||
12 1.26592365
|
||
13 1.74188933
|
||
14 1.74188933
|
||
15 1.76627238
|
||
16 1.94783253
|
||
17 1.94783253
|
||
18 2.01551933
|
||
19 2.01551933
|
||
20 2.07058525
|
||
21 2.07058525
|
||
22 2.28368019
|
||
23 2.28368019
|
||
24 2.40028970
|
||
25 2.74593945
|
||
26 2.86943222
|
||
27 2.86943222
|
||
28 3.12282193
|
||
29 3.15010769
|
||
30 3.94505836
|
||
31 4.44676736
|
||
32 4.44676736
|
||
33 4.44990014
|
||
34 4.56086514
|
||
35 4.56086514
|
||
36 4.99865744
|
||
37 5.67904783
|
||
38 5.67904783
|
||
39 5.72217055
|
||
40 5.72217055
|
||
41 6.00546034
|
||
42 6.00546034
|
||
43 6.13915185
|
||
44 6.13915185
|
||
45 6.30157482
|
||
46 6.55411440
|
||
47 6.55411440
|
||
48 7.62399840
|
||
49 7.62399840
|
||
50 8.10802672
|
||
51 8.10802672
|
||
52 8.26035093
|
||
53 8.26035093
|
||
54 8.31111887
|
||
55 8.31111887
|
||
56 8.62592811
|
||
57 8.63006688
|
||
58 8.63006688
|
||
59 9.10145105
|
||
60 9.23770317
|
||
61 9.65509242
|
||
62 9.69670801
|
||
63 9.69670801
|
||
64 9.80562947
|
||
65 9.80562947
|
||
66 9.83196218
|
||
67 9.99844863
|
||
68 10.76166181
|
||
69 22.61049888
|
||
70 23.99453357
|
||
|
||
Total CPU time for UHF = 1.498 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.998 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 | 0.589065 | 16.029286 |
|
||
| 2 | 0.669667 | 18.222574 |
|
||
| 3 | 0.776300 | 21.124189 |
|
||
| 4 | 0.776300 | 21.124189 |
|
||
| 5 | 0.890520 | 24.232280 |
|
||
| 6 | 0.945114 | 25.717861 |
|
||
| 7 | 0.993443 | 27.032959 |
|
||
| 8 | 1.014698 | 27.611343 |
|
||
| 9 | 1.014698 | 27.611343 |
|
||
| 10 | 1.109019 | 30.177946 |
|
||
| 11 | 1.109019 | 30.177946 |
|
||
| 12 | 1.252305 | 34.076946 |
|
||
| 13 | 1.304243 | 35.490249 |
|
||
| 14 | 1.304243 | 35.490249 |
|
||
| 15 | 1.351530 | 36.776996 |
|
||
| 16 | 1.486248 | 40.442872 |
|
||
| 17 | 1.572628 | 42.793394 |
|
||
| 18 | 1.617519 | 44.014938 |
|
||
| 19 | 1.797958 | 48.924921 |
|
||
| 20 | 1.860958 | 50.639259 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -17.722375 -0.342163| 0.419089 -1.218870| 0.945530 0.971520| -17.326114 -1.526319|
|
||
| 2| -9.908126 3.788056| -0.036307 -0.593816| 0.965007 0.985461| -9.943163 3.202873|
|
||
| 3| 5.771422 7.956981| -0.168008 -0.888244| 0.993872 0.970710| 5.604444 7.094753|
|
||
| 4| 7.468603 11.691012| -0.160230 -1.408780| 0.993164 0.949996| 7.309468 10.352677|
|
||
| 5| 10.626839 12.634384| -0.446305 -0.762945| 0.985265 0.974168| 10.187110 11.891148|
|
||
| 6| 10.626839 12.634384| -0.446305 -0.762945| 0.985265 0.974168| 10.187110 11.891148|
|
||
| 7| 15.555121 18.171926| -0.483498 -0.839062| 0.984620 0.837584| 15.079059 17.469141|
|
||
| 8| 17.148809 18.912191| -0.397336 -0.842663| 0.985877 0.883788| 16.757085 18.167455|
|
||
| 9| 17.148809 18.912191| -0.397336 -0.842663| 0.985877 0.883788| 16.757085 18.167455|
|
||
| 10| 25.669428 27.309670| -0.807030 -0.751933| 0.671178 0.798819| 25.127766 26.709011|
|
||
| 11| 29.873521 32.219228| -2.257578 0.371916| 0.136365 0.171586| 29.565666 32.283043|
|
||
| 12| 32.048485 34.447537| 0.769527 -1.719684| 0.161403 0.289656| 32.172689 33.949420|
|
||
| 13| 45.414122 47.399223| -0.855767 -0.708896| 0.871985 0.269644| 44.667905 47.208074|
|
||
| 14| 45.582817 47.399223| -1.639523 -0.708896| 0.215812 0.269644| 45.228988 47.208074|
|
||
| 15| 45.582817 48.062720| -1.639523 -1.044932| 0.215812 0.645525| 45.228988 47.388189|
|
||
| 16| 51.718880 53.003223| -1.145979 -1.004894| 0.585635 0.748228| 51.047755 52.251333|
|
||
| 17| 51.718880 53.003223| -1.145979 -1.004894| 0.585635 0.748228| 51.047755 52.251333|
|
||
| 18| 52.826151 54.845074| -1.197372 -1.754484| 0.777505 0.539763| 51.895188 53.898068|
|
||
| 19| 52.826151 54.845074| -1.197372 -1.754484| 0.777505 0.539763| 51.895188 53.898068|
|
||
| 20| 54.699907 56.343495| -0.600820 -0.709534| 0.909929 0.896947| 54.153203 55.707081|
|
||
| 21| 54.699907 56.343495| -0.600820 -0.709534| 0.909929 0.896947| 54.153203 55.707081|
|
||
| 22| 60.902194 62.142103| -0.831457 -0.339749| 0.935577 0.398962| 60.124302 62.006556|
|
||
| 23| 60.902194 62.142103| -0.831457 -0.339749| 0.935577 0.398962| 60.124302 62.006556|
|
||
| 24| 63.288493 65.315210| -1.272257 -1.596113| 0.686333 0.745327| 62.415302 64.125583|
|
||
| 25| 73.380031 74.720818| -1.400989 -1.946890| 0.313823 0.302349| 72.940368 74.132179|
|
||
| 26| 76.935396 78.081228| -2.471956 -1.777729| 0.243426 0.676281| 76.333658 76.878984|
|
||
| 27| 76.935396 78.081228| -2.471956 -1.777729| 0.243426 0.676281| 76.333658 76.878984|
|
||
| 28| 82.654890 84.976313| -0.282492 -2.547174| 0.083306 0.027696| 82.631356 84.905767|
|
||
| 29| 83.836591 85.718796| 4.034235 4.553817| 0.152839 0.119784| 84.453181 86.264273|
|
||
| 30| 105.955742 107.350506| -1.690298 -2.189968| 0.148392 0.259026| 105.704916 106.783247|
|
||
| 31| 119.583191 121.002703| -0.660917 -1.435858| 0.236693 0.261619| 119.426756 120.627056|
|
||
| 32| 119.583191 121.002703| -0.660917 -1.435858| 0.236693 0.261619| 119.426756 120.627056|
|
||
| 33| 119.854797 121.087950| 0.544849 -2.651237| 0.037082 0.167368| 119.875001 120.644219|
|
||
| 34| 122.761588 124.107462| -0.823786 -0.904862| 0.907393 0.894697| 122.014090 123.297885|
|
||
| 35| 122.761588 124.107462| -0.823786 -0.904862| 0.907393 0.894697| 122.014090 123.297885|
|
||
| 36| 134.849714 136.020397| -1.026199 -0.982991| 0.816100 0.716138| 134.012233 135.316440|
|
||
| 37| 153.517345 154.534763| -0.826410 -0.732453| 0.666195 0.843135| 152.966795 153.917206|
|
||
| 38| 153.517345 154.534763| -0.826410 -0.732453| 0.666195 0.843135| 152.966795 153.917206|
|
||
| 39| 154.727121 155.708192| -0.367266 -0.439582| 0.818337 0.847110| 154.426573 155.335817|
|
||
| 40| 154.727121 155.708192| -0.367266 -0.439582| 0.818337 0.847110| 154.426573 155.335817|
|
||
| 41| 162.509292 163.416899| -0.812443 -0.850346| 0.954217 0.951875| 161.734045 162.607476|
|
||
| 42| 162.509292 163.416899| -0.812443 -0.850346| 0.954217 0.951875| 161.734045 162.607476|
|
||
| 43| 166.159271 167.054831| -0.931672 -0.984681| 0.950138 0.944905| 165.274054 166.124400|
|
||
| 44| 166.159271 167.054831| -0.931672 -0.984681| 0.950138 0.944905| 165.274054 166.124400|
|
||
| 45| 170.244947 171.474585| -0.864268 -0.859507| 0.852187 0.834899| 169.508429 170.756983|
|
||
| 46| 177.456793 178.346537| -3.572852 -2.474718| 0.130569 0.308678| 176.990289 177.582645|
|
||
| 47| 177.456793 178.346537| -3.572852 -2.474718| 0.130569 0.308678| 176.990289 177.582645|
|
||
| 48| 206.517109 207.459563| -1.235874 -1.184594| 0.492180 0.483058| 205.908837 206.887336|
|
||
| 49| 206.517109 207.459563| -1.235874 -1.184594| 0.492180 0.483058| 205.908837 206.887336|
|
||
| 50| 219.348351 220.630645| -0.013001 -1.329417| 0.091347 0.276142| 219.347163 220.263538|
|
||
| 51| 219.348351 220.630645| -0.013001 -1.329417| 0.091347 0.276142| 219.347163 220.263538|
|
||
| 52| 223.522588 224.775598| -2.221483 -2.366842| 0.810711 0.790169| 221.721607 222.905391|
|
||
| 53| 223.522588 224.775598| -2.221483 -2.366842| 0.810711 0.790169| 221.721607 222.905391|
|
||
| 54| 224.885793 226.157064| -1.870727 -1.962625| 0.711996 0.719352| 223.553844 224.745246|
|
||
| 55| 224.885793 226.157064| -1.870727 -1.962625| 0.711996 0.719352| 223.553844 224.745246|
|
||
| 56| 233.480369 234.723460| -1.722024 -1.877164| 0.683268 0.500625| 232.303764 233.783703|
|
||
| 57| 233.712144 234.836081| -2.228895 -2.818745| 0.733189 0.295572| 232.077943 234.002940|
|
||
| 58| 233.712144 234.836081| -2.228895 -2.818745| 0.733189 0.295572| 232.077943 234.002940|
|
||
| 59| 246.408762 247.663098| -2.353959 -2.415670| 0.858137 0.850780| 244.388745 245.607894|
|
||
| 60| 250.432974 251.370707| -0.745459 -0.417999| 0.461558 0.242569| 250.088902 251.269313|
|
||
| 61| 261.443953 262.728447| -1.523495 -1.682677| 0.540846 0.512927| 260.619977 261.865357|
|
||
| 62| 262.599633 263.860865| -1.665327 -1.740945| 0.842805 0.822564| 261.196088 262.428826|
|
||
| 63| 262.599633 263.860865| -1.665327 -1.740945| 0.842805 0.822564| 261.196088 262.428826|
|
||
| 64| 265.586762 266.824769| -1.740937 -1.832198| 0.645349 0.646411| 264.463249 265.640415|
|
||
| 65| 265.586762 266.824769| -1.740937 -1.832198| 0.645349 0.646411| 264.463249 265.640415|
|
||
| 66| 265.923583 267.541318| -2.666204 -2.889203| 0.786447 0.744853| 263.826754 265.389286|
|
||
| 67| 270.457344 272.071645| -3.351786 -3.345027| 0.486832 0.489734| 268.825588 270.433473|
|
||
| 68| 291.738161 292.839734| -0.893769 -0.650621| 0.565228 0.491788| 291.232977 292.519766|
|
||
| 69| 614.894041 615.263013| -0.934383 -0.937015| 0.967488 0.967265| 613.990037 614.356671|
|
||
| 70| 652.537547 652.924515| -1.669481 -1.673934| 0.735251 0.734128| 651.310060 651.695633|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -1.526319 eV
|
||
UG0W0 HOMO-LUMO gap : -1.526319 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.976596 au
|
||
RPA@UG0W0 correlation energy: -0.030546 au
|
||
GM@UG0W0 total energy : -1.004208 au
|
||
GM@UG0W0 correlation energy: -0.058158 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.114632 | -3.119285 |
|
||
| 2 | 0.025832 | 0.702926 |
|
||
| 3 | 0.235877 | 6.418537 |
|
||
| 4 | 0.323584 | 8.805157 |
|
||
| 5 | 0.417358 | 11.356887 |
|
||
| 6 | 0.418386 | 11.384863 |
|
||
| 7 | 0.446420 | 12.147716 |
|
||
| 8 | 0.446420 | 12.147716 |
|
||
| 9 | 0.604543 | 16.450446 |
|
||
| 10 | 0.624135 | 16.983570 |
|
||
| 11 | 0.624135 | 16.983570 |
|
||
| 12 | 0.657907 | 17.902557 |
|
||
| 13 | 0.699328 | 19.029696 |
|
||
| 14 | 0.768486 | 20.911567 |
|
||
| 15 | 0.768486 | 20.911567 |
|
||
| 16 | 0.888731 | 24.183615 |
|
||
| 17 | 0.967788 | 26.334840 |
|
||
| 18 | 0.967788 | 26.334840 |
|
||
| 19 | 1.045932 | 28.461265 |
|
||
| 20 | 1.172408 | 31.902859 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -3.119285 eV f = 0.0000 <S**2> = 0.0184
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.162634
|
||
1A -> 4B = -0.153310
|
||
2A -> 1B = 0.942147
|
||
2A -> 3B = -0.239467
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.702926 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.678866
|
||
1A -> 3B = 0.220002
|
||
2A -> 2B = 0.585027
|
||
2A -> 4B = 0.373859
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 6.418537 eV f = 0.0000 <S**2> = 0.1717
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.621922
|
||
1A -> 3B = 0.189659
|
||
2A -> 2B = -0.749687
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.805157 eV f = 0.0000 <S**2> = 0.9584
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.197117
|
||
2A -> 1B = 0.289564
|
||
2A -> 3B = 0.925880
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.356887 eV f = 0.0000 <S**2> = 0.8852
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.316809
|
||
1A -> 3B = -0.213384
|
||
2A -> 2B = 0.287170
|
||
2A -> 4B = -0.869706
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.384863 eV f = 0.0000 <S**2> = 0.1496
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.869358
|
||
1A -> 4B = -0.331168
|
||
2A -> 1B = -0.161925
|
||
2A -> 3B = 0.201040
|
||
2A -> 7B = -0.255254
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 12.147716 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.140157
|
||
2A -> 5B = 0.988219
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 12.147716 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.140157
|
||
2A -> 6B = -0.988219
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.450446 eV f = 0.0000 <S**2> = 0.9801
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.224787
|
||
1A -> 3B = -0.916907
|
||
1A -> 7B = 0.101618
|
||
2A -> 4B = 0.283269
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.983570 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.514793
|
||
1A -> 6B = 0.473334
|
||
2A -> 8B = 0.544762
|
||
2A -> 9B = 0.456661
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.983570 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.473334
|
||
1A -> 6B = 0.514793
|
||
2A -> 8B = -0.456661
|
||
2A -> 9B = 0.544762
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.902557 eV f = 0.0000 <S**2> = 0.9672
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.337725
|
||
1A -> 4B = 0.181932
|
||
2A -> 7B = 0.916312
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.029696 eV f = 0.0000 <S**2> = 0.9195
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.309560
|
||
1A -> 4B = -0.875043
|
||
1A -> 10B = -0.107193
|
||
2A -> 3B = 0.191271
|
||
2A -> 7B = 0.277812
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 20.911567 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.710336
|
||
2A -> 8B = -0.697044
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 20.911567 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.710336
|
||
2A -> 9B = -0.697044
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.183615 eV f = 0.0000 <S**2> = 0.9775
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.117379
|
||
1A -> 7B = 0.862378
|
||
2A -> 10B = -0.479367
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.334840 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.986777
|
||
2A -> 5B = 0.142324
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 26.334840 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.986777
|
||
2A -> 6B = 0.142324
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 28.461265 eV f = 0.0000 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.476360
|
||
2A -> 10B = 0.864830
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 31.902859 eV f = 0.0000 <S**2> = 0.9956
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.117862
|
||
1A -> 10B = 0.188366
|
||
1A -> 12B = -0.229499
|
||
2A -> 11B = 0.941604
|
||
|
||
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 = -0.9460499119
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.532 seconds
|
||
|
||
Total CPU time for QuAcK = 18.177 seconds
|
||
|