2666 lines
195 KiB
Plaintext
2666 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000105 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.522290 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 1.5117809004
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------------------
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Nuclear repulsion energy = 0.6614715133
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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
|
||
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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|
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Scaling integrals by 1.0000000000000000
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|
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Total CPU time for reading integrals = 1.195 seconds
|
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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 | -0.7714692823 | -0.7464020323 | 1.000000 |
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| 2 | -0.8011384847 | -0.6768079876 | 0.014869 |
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||
| 3 | -0.8044936099 | -0.6543981940 | 0.006124 |
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||
| 4 | -0.8050988936 | -0.6465369252 | 0.003599 |
|
||
| 5 | -0.8052469027 | -0.6434900427 | 0.002106 |
|
||
| 6 | -0.8052881590 | -0.6422044946 | 0.001231 |
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||
| 7 | -0.8053003510 | -0.6416283431 | 0.000719 |
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||
| 8 | -0.8053040823 | -0.6413600517 | 0.000420 |
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||
| 9 | -0.8053052540 | -0.6412322534 | 0.000245 |
|
||
| 10 | -0.8053056295 | -0.6411705845 | 0.000143 |
|
||
| 11 | -0.8053057517 | -0.6411406098 | 0.000083 |
|
||
| 12 | -0.8053057920 | -0.6411259815 | 0.000049 |
|
||
| 13 | -0.8053058054 | -0.6411188268 | 0.000028 |
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||
| 14 | -0.8053058099 | -0.6411153230 | 0.000017 |
|
||
| 15 | -0.8053058114 | -0.6411136061 | 0.000010 |
|
||
| 16 | -0.8053058119 | -0.6411127644 | 0.000006 |
|
||
| 17 | -0.8053058121 | -0.6411123517 | 0.000003 |
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||
| 18 | -0.8053058122 | -0.6411121493 | 0.000002 |
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||
| 19 | -0.8053058122 | -0.6411120501 | 0.000001 |
|
||
| 20 | -0.8053058122 | -0.6411120014 | 0.000001 |
|
||
| 21 | -0.8053058122 | -0.6411119775 | 0.000000 |
|
||
| 22 | -0.8053058122 | -0.6411119658 | 0.000000 |
|
||
| 23 | -0.8053058122 | -0.6411119601 | 0.000000 |
|
||
| 24 | -0.8053058122 | -0.6411119573 | 0.000000 |
|
||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.8365909054 au
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||
One-electron a energy: -1.8365909054 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.1805263820 au
|
||
Kinetic a energy: 1.1805263820 au
|
||
Kinetic b energy: 0.0000000000 au
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||
Potential energy: -3.0171172874 au
|
||
Potential a energy: -3.0171172874 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3698135799 au
|
||
Two-electron aa energy: 0.3698135799 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0109255371 au
|
||
Hartree aa energy: 1.0109255371 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6411119573 au
|
||
Exchange a energy: -0.6411119573 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.4667773255 au
|
||
Nuclear repulsion: 0.6614715133 au
|
||
UHF energy: -0.8053058122 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -6.241251 eV
|
||
UHF LUMO a energy: 4.311404 eV
|
||
UHF HOMOa-LUMOa gap: 10.552656 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -3.019800 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 0.90997816 -0.59477000 0.01099520 0.11779472 0.00000004
|
||
2 -0.00207100 -0.09617920 -0.13158416 -0.96355828 -0.00000014
|
||
3 -0.20030550 -0.11359818 1.30432053 1.65224351 0.00000024
|
||
4 -0.21848174 -1.11366823 -1.05806352 -3.66636977 -0.00000048
|
||
5 -0.00000000 0.00000002 0.00000000 -0.00000012 -0.40611639
|
||
6 0.00000001 -0.00000013 -0.00000000 0.00000060 -0.11829781
|
||
7 -0.00232491 0.01912845 -0.01486265 0.05804507 0.00000001
|
||
8 0.00000000 -0.00000008 -0.00000000 0.00000041 1.43175245
|
||
9 -0.00000002 0.00000044 0.00000001 -0.00000212 0.41705575
|
||
10 0.04971957 -0.07231730 0.10805825 -0.67722222 -0.00000010
|
||
11 -0.00000001 0.00000006 0.00000001 -0.00000022 -0.76453185
|
||
12 0.00000007 -0.00000030 -0.00000003 0.00000116 -0.22270079
|
||
13 -0.01358968 0.00116237 -0.00020760 -0.65786796 -0.00000010
|
||
14 0.00017090 -0.00086825 -0.01138626 -0.01213523 -0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00014325
|
||
17 0.00017090 -0.00086825 -0.01138626 -0.01213523 -0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00000000 0.00004173
|
||
19 0.00355553 -0.00231492 -0.01273806 -0.05309071 -0.00000001
|
||
20 0.00539308 -0.01714392 -0.16259945 -0.25481725 -0.00000004
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00942873
|
||
23 0.00539308 -0.01714392 -0.16259945 -0.25481725 -0.00000004
|
||
24 0.00000000 -0.00000001 0.00000000 0.00000002 -0.00274650
|
||
25 0.00592070 -0.04594218 -0.16153839 -0.62460074 -0.00000009
|
||
26 -0.00000000 0.00000004 0.00000000 -0.00000017 -0.59143032
|
||
27 0.00000001 -0.00000008 -0.00000000 0.00000039 -0.07704505
|
||
28 -0.00596402 0.00891001 -0.01272776 0.04401324 0.00000001
|
||
29 -0.00000000 0.00000002 0.00000000 -0.00000008 -0.26449568
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 0.00000002 0.00000000 -0.00000007 -0.26295618
|
||
32 0.00000001 -0.00000019 -0.00000000 0.00000088 -0.17227798
|
||
33 -0.00596402 0.00891001 -0.01272776 0.04401324 0.00000001
|
||
34 0.00000001 -0.00000008 -0.00000000 0.00000039 -0.07659661
|
||
35 -0.01280899 0.01579707 -0.04773819 0.03249714 0.00000000
|
||
36 0.90997816 0.59477000 0.01099520 -0.11779472 -0.00000004
|
||
37 -0.00207100 0.09617920 -0.13158416 0.96355828 0.00000014
|
||
38 -0.20030550 0.11359818 1.30432053 -1.65224351 -0.00000024
|
||
39 -0.21848174 1.11366823 -1.05806352 3.66636977 0.00000048
|
||
40 0.00000000 0.00000002 -0.00000000 -0.00000012 -0.40611639
|
||
41 -0.00000001 -0.00000013 0.00000000 0.00000060 -0.11829781
|
||
42 0.00232491 0.01912845 0.01486265 0.05804507 0.00000001
|
||
43 -0.00000000 -0.00000008 0.00000000 0.00000041 1.43175245
|
||
44 0.00000002 0.00000044 -0.00000001 -0.00000212 0.41705575
|
||
45 -0.04971957 -0.07231730 -0.10805825 -0.67722222 -0.00000010
|
||
46 0.00000001 0.00000006 -0.00000001 -0.00000022 -0.76453185
|
||
47 -0.00000007 -0.00000030 0.00000003 0.00000116 -0.22270079
|
||
48 0.01358968 0.00116237 0.00020760 -0.65786796 -0.00000010
|
||
49 0.00017090 0.00086825 -0.01138626 0.01213523 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014325
|
||
52 0.00017090 0.00086825 -0.01138626 0.01213523 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004173
|
||
54 0.00355553 0.00231492 -0.01273806 0.05309071 0.00000001
|
||
55 0.00539308 0.01714392 -0.16259945 0.25481725 0.00000004
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
57 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00942873
|
||
58 0.00539308 0.01714392 -0.16259945 0.25481725 0.00000004
|
||
59 0.00000000 0.00000001 0.00000000 -0.00000002 0.00274650
|
||
60 0.00592070 0.04594218 -0.16153839 0.62460074 0.00000009
|
||
61 0.00000000 0.00000004 -0.00000000 -0.00000017 -0.59143032
|
||
62 -0.00000001 -0.00000008 0.00000000 0.00000039 -0.07704505
|
||
63 0.00596402 0.00891001 0.01272776 0.04401324 0.00000001
|
||
64 0.00000000 0.00000002 -0.00000000 -0.00000008 -0.26449568
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000002 -0.00000000 -0.00000007 -0.26295618
|
||
67 -0.00000001 -0.00000019 0.00000000 0.00000088 -0.17227798
|
||
68 0.00596402 0.00891001 0.01272776 0.04401324 0.00000001
|
||
69 -0.00000001 -0.00000008 0.00000000 0.00000039 -0.07659661
|
||
70 0.01280899 0.01579707 0.04773819 0.03249714 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.00000037 -0.24244788 -0.00000000 -0.00000000 1.69487252
|
||
2 0.00000151 0.04925268 0.00000006 0.00000000 0.91628972
|
||
3 -0.00000253 1.27409352 0.00000035 0.00000001 -4.04445212
|
||
4 0.00000508 -0.48724052 -0.00000017 -0.00000001 0.34048546
|
||
5 -0.11829781 -0.00000004 0.09293114 0.59224555 -0.00000000
|
||
6 0.40611639 0.00000021 -0.59224555 0.09293114 0.00000001
|
||
7 -0.00000008 -0.49172001 -0.00000019 -0.00000001 -0.12981321
|
||
8 0.41705575 0.00000014 -0.33102385 -2.10959866 0.00000000
|
||
9 -1.43175245 -0.00000074 2.10959866 -0.33102385 -0.00000002
|
||
10 0.00000104 1.88697927 0.00000075 0.00000002 0.48743480
|
||
11 -0.22270079 -0.00000014 0.31034798 1.97783237 -0.00000001
|
||
12 0.76453185 0.00000075 -1.97783237 0.31034798 0.00000006
|
||
13 0.00000108 -1.56723884 -0.00000063 -0.00000002 -0.48020245
|
||
14 0.00000002 -0.01414526 -0.00000001 0.00000000 0.02534187
|
||
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
16 0.00004173 -0.00000000 0.00050995 0.00324992 0.00000000
|
||
17 0.00000002 -0.01414526 -0.00000000 -0.00000000 0.02534187
|
||
18 -0.00014325 0.00000000 -0.00324992 0.00050995 0.00000000
|
||
19 0.00000008 0.01081454 0.00000001 0.00000000 0.04954286
|
||
20 0.00000040 -0.02764137 0.00000002 -0.00000000 0.67339369
|
||
21 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
||
22 -0.00274650 -0.00000001 0.02403339 0.15316362 -0.00000000
|
||
23 0.00000040 -0.02764137 0.00000001 0.00000000 0.67339369
|
||
24 0.00942873 0.00000007 -0.15316362 0.02403339 0.00000001
|
||
25 0.00000097 -0.22878928 -0.00000008 -0.00000000 0.59262090
|
||
26 -0.17227798 -0.00000006 0.13222227 0.84264602 -0.00000000
|
||
27 0.26449568 0.00000013 -0.37684276 0.05913160 0.00000000
|
||
28 -0.00000006 -0.32201674 -0.00000013 -0.00000000 -0.09002144
|
||
29 -0.07704505 -0.00000003 0.05913160 0.37684276 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.07659661 -0.00000003 0.06666439 0.42484884 -0.00000000
|
||
32 0.59143032 0.00000030 -0.84264602 0.13222227 0.00000001
|
||
33 -0.00000006 -0.32201674 -0.00000013 -0.00000000 -0.09002144
|
||
34 0.26295618 0.00000015 -0.42484884 0.06666439 0.00000001
|
||
35 -0.00000004 -0.79752656 -0.00000032 -0.00000001 -0.15617080
|
||
36 0.00000037 -0.24244788 -0.00000000 -0.00000000 1.69487252
|
||
37 -0.00000151 0.04925268 0.00000006 0.00000000 0.91628972
|
||
38 0.00000253 1.27409352 0.00000035 0.00000001 -4.04445212
|
||
39 -0.00000508 -0.48724052 -0.00000017 -0.00000001 0.34048546
|
||
40 -0.11829781 0.00000004 -0.09293114 -0.59224555 0.00000000
|
||
41 0.40611639 -0.00000021 0.59224555 -0.09293114 -0.00000001
|
||
42 -0.00000008 0.49172001 0.00000019 0.00000001 0.12981321
|
||
43 0.41705575 -0.00000014 0.33102385 2.10959866 -0.00000000
|
||
44 -1.43175245 0.00000074 -2.10959866 0.33102385 0.00000002
|
||
45 0.00000104 -1.88697927 -0.00000075 -0.00000002 -0.48743480
|
||
46 -0.22270079 0.00000014 -0.31034798 -1.97783237 0.00000001
|
||
47 0.76453185 -0.00000075 1.97783237 -0.31034798 -0.00000006
|
||
48 0.00000108 1.56723884 0.00000063 0.00000002 0.48020245
|
||
49 -0.00000002 -0.01414526 -0.00000001 0.00000000 0.02534187
|
||
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
51 -0.00004173 -0.00000000 0.00050995 0.00324992 0.00000000
|
||
52 -0.00000002 -0.01414526 -0.00000000 -0.00000000 0.02534187
|
||
53 0.00014325 0.00000000 -0.00324992 0.00050995 0.00000000
|
||
54 -0.00000008 0.01081454 0.00000001 0.00000000 0.04954286
|
||
55 -0.00000040 -0.02764137 0.00000002 -0.00000000 0.67339369
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
||
57 0.00274650 -0.00000001 0.02403339 0.15316362 -0.00000000
|
||
58 -0.00000040 -0.02764137 0.00000001 0.00000000 0.67339369
|
||
59 -0.00942873 0.00000007 -0.15316362 0.02403339 0.00000001
|
||
60 -0.00000097 -0.22878928 -0.00000008 -0.00000000 0.59262090
|
||
61 -0.17227798 0.00000006 -0.13222227 -0.84264602 0.00000000
|
||
62 0.26449568 -0.00000013 0.37684276 -0.05913160 -0.00000000
|
||
63 -0.00000006 0.32201674 0.00000013 0.00000000 0.09002144
|
||
64 -0.07704505 0.00000003 -0.05913160 -0.37684276 0.00000000
|
||
65 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
66 -0.07659661 0.00000003 -0.06666439 -0.42484884 0.00000000
|
||
67 0.59143032 -0.00000030 0.84264602 -0.13222227 -0.00000001
|
||
68 -0.00000006 0.32201674 0.00000013 0.00000000 0.09002144
|
||
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66 -0.27518167 1.80807221 -0.00000001 0.00000006 1.56613535
|
||
67 -4.53979652 -0.69093965 0.00000013 0.00000004 -0.04856732
|
||
68 0.00000006 0.00000002 1.16007163 0.21465260 0.00000001
|
||
69 -1.80807221 -0.27518167 0.00000007 -0.00000033 0.56899656
|
||
70 0.00000011 0.00000004 2.19532306 -1.64486357 -0.00000005
|
||
66 67 68 69 70
|
||
1 -0.00000004 1.08324041 2.38668197 57.78892858 -59.65891783
|
||
2 -0.00000062 34.96742518 -1.90336133 -26.93867160 32.67075712
|
||
3 -0.00000013 4.15358962 1.03116237 -32.90228376 42.06151668
|
||
4 0.00000004 0.43308512 -0.48272988 -16.54252312 16.34086692
|
||
5 0.05291920 -0.00000000 0.00000000 0.00000000 -0.00000000
|
||
6 -0.14565752 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
7 -0.00000024 -17.45926489 5.04191619 0.81056780 0.48811046
|
||
8 0.42079156 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
9 -1.15820829 -0.00000003 -0.00000000 0.00000001 -0.00000001
|
||
10 0.00000002 81.76529575 -11.89626868 -1.21983599 2.12139229
|
||
11 0.15177532 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.41775417 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
13 0.00000010 4.84559104 1.34094575 -0.21476817 3.27103919
|
||
14 0.00000008 0.11789831 0.07366011 3.66890961 -3.81332641
|
||
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.50021857 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000008 0.11789831 0.07366011 3.66890961 -3.81332641
|
||
18 -1.37682725 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
19 0.00000018 1.49546935 3.06996303 3.45984276 -3.12433530
|
||
20 0.00000006 3.80323506 -0.53615161 3.16022842 -3.81049230
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.45675789 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000006 3.80323506 -0.53615161 3.16022842 -3.81049230
|
||
24 -1.25720387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000040 18.84632596 -0.65188976 2.33182189 -1.47090639
|
||
26 -0.04856732 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
||
27 0.05978315 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
28 -0.00000005 -11.96396579 2.31627593 0.44804317 0.27033896
|
||
29 -0.02171996 -0.00000000 0.00000000 0.00000000 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.56899656 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
||
32 0.13367918 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
33 -0.00000005 -11.96396579 2.31627593 0.44804317 0.27033896
|
||
34 -1.56613535 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
35 0.00000033 -23.54953105 6.89719466 -0.21232659 1.14281154
|
||
36 -0.00000004 -1.08324041 -2.38668197 57.78892858 59.65891783
|
||
37 -0.00000062 -34.96742518 1.90336133 -26.93867160 -32.67075712
|
||
38 -0.00000013 -4.15358962 -1.03116237 -32.90228376 -42.06151668
|
||
39 0.00000004 -0.43308512 0.48272988 -16.54252312 -16.34086692
|
||
40 -0.05291920 -0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
41 0.14565752 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
42 0.00000024 -17.45926489 5.04191619 -0.81056780 0.48811046
|
||
43 -0.42079156 0.00000001 0.00000000 0.00000000 0.00000000
|
||
44 1.15820829 -0.00000003 -0.00000000 -0.00000001 -0.00000001
|
||
45 -0.00000002 81.76529575 -11.89626868 1.21983599 2.12139229
|
||
46 -0.15177532 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
47 0.41775417 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00000010 4.84559104 1.34094575 0.21476817 3.27103919
|
||
49 0.00000008 -0.11789831 -0.07366011 3.66890961 3.81332641
|
||
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.50021857 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000008 -0.11789831 -0.07366011 3.66890961 3.81332641
|
||
53 -1.37682725 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
54 0.00000018 -1.49546935 -3.06996303 3.45984276 3.12433530
|
||
55 0.00000006 -3.80323506 0.53615161 3.16022842 3.81049230
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.45675789 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000006 -3.80323506 0.53615161 3.16022842 3.81049230
|
||
59 -1.25720387 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
60 0.00000040 -18.84632596 0.65188976 2.33182189 1.47090639
|
||
61 0.04856732 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
62 -0.05978315 0.00000001 0.00000000 0.00000000 0.00000000
|
||
63 0.00000005 -11.96396579 2.31627593 -0.44804317 0.27033896
|
||
64 0.02171996 -0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.56899656 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
67 -0.13367918 0.00000001 0.00000000 0.00000000 0.00000000
|
||
68 0.00000005 -11.96396579 2.31627593 -0.44804317 0.27033896
|
||
69 1.56613535 0.00000001 0.00000000 0.00000000 0.00000000
|
||
70 -0.00000033 -23.54953105 6.89719466 0.21232659 1.14281154
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.70613311 -0.38714665 -0.08402239 0.00000000 -0.00000000
|
||
2 0.04606623 -0.47781000 0.19453351 0.00000001 -0.00000058
|
||
3 0.24174709 0.34237093 -1.59360240 -0.00000003 0.00000146
|
||
4 -0.06416957 -2.71513842 1.13073556 0.00000003 -0.00000158
|
||
5 -0.00000000 -0.00000001 0.00000001 0.46224159 0.09800416
|
||
6 0.00000001 0.00000004 -0.00000003 0.09800416 -0.46224159
|
||
7 -0.01228244 0.04081261 0.04713884 -0.00000000 0.00000003
|
||
8 0.00000000 0.00000003 -0.00000002 -1.65726723 -0.35137271
|
||
9 -0.00000002 -0.00000014 0.00000011 -0.35137271 1.65726723
|
||
10 0.02487413 -0.36343604 -0.23402848 0.00000001 -0.00000036
|
||
11 -0.00000001 -0.00000001 0.00000001 0.81924810 0.17369644
|
||
12 0.00000006 0.00000007 -0.00000006 0.17369644 -0.81924810
|
||
13 -0.04572424 -0.39189819 0.09685406 0.00000000 -0.00000016
|
||
14 -0.00271960 -0.00638266 0.01273715 -0.00000000 -0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00000000 0.00000000 -0.00145112 -0.00030767
|
||
17 -0.00271960 -0.00638266 0.01273715 0.00000000 -0.00000001
|
||
18 0.00000000 0.00000000 -0.00000000 -0.00030767 0.00145112
|
||
19 -0.00370694 -0.02563817 0.01314312 0.00000000 -0.00000003
|
||
20 -0.01202163 -0.11751768 0.19260096 0.00000001 -0.00000017
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
||
22 -0.00000000 0.00000000 0.00000000 0.01365262 0.00289462
|
||
23 -0.01202163 -0.11751768 0.19260096 -0.00000000 -0.00000014
|
||
24 0.00000000 -0.00000001 -0.00000001 0.00289462 -0.01365262
|
||
25 -0.01644744 -0.30950215 0.20513088 0.00000001 -0.00000035
|
||
26 -0.00000000 -0.00000001 0.00000001 0.67635278 0.14339987
|
||
27 0.00000001 0.00000003 -0.00000002 0.06413037 -0.30247416
|
||
28 -0.00570238 0.02689364 0.03392027 -0.00000000 0.00000002
|
||
29 -0.00000000 -0.00000001 0.00000000 0.30247416 0.06413037
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
31 -0.00000000 -0.00000001 0.00000000 0.30057585 0.06372789
|
||
32 0.00000001 0.00000006 -0.00000004 0.14339987 -0.67635278
|
||
33 -0.00570238 0.02689364 0.03392027 -0.00000000 0.00000002
|
||
34 0.00000001 0.00000003 -0.00000002 0.06372789 -0.30057585
|
||
35 -0.01515904 0.02654138 0.10382420 -0.00000000 0.00000002
|
||
36 -0.70613311 0.38714665 -0.08402239 0.00000000 0.00000000
|
||
37 0.04606623 0.47781000 0.19453351 -0.00000001 0.00000058
|
||
38 0.24174709 -0.34237093 -1.59360240 0.00000003 -0.00000146
|
||
39 -0.06416957 2.71513842 1.13073556 -0.00000003 0.00000158
|
||
40 0.00000000 -0.00000001 -0.00000001 0.46224159 0.09800416
|
||
41 -0.00000001 0.00000004 0.00000003 0.09800416 -0.46224159
|
||
42 0.01228244 0.04081261 -0.04713884 -0.00000000 0.00000003
|
||
43 -0.00000000 0.00000003 0.00000002 -1.65726723 -0.35137271
|
||
44 0.00000002 -0.00000014 -0.00000011 -0.35137271 1.65726723
|
||
45 -0.02487413 -0.36343604 0.23402848 0.00000001 -0.00000036
|
||
46 0.00000001 -0.00000001 -0.00000001 0.81924810 0.17369644
|
||
47 -0.00000006 0.00000007 0.00000006 0.17369644 -0.81924810
|
||
48 0.04572424 -0.39189819 -0.09685406 0.00000000 -0.00000016
|
||
49 -0.00271960 0.00638266 0.01273715 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00145112 0.00030767
|
||
52 -0.00271960 0.00638266 0.01273715 -0.00000000 0.00000001
|
||
53 0.00000000 -0.00000000 -0.00000000 0.00030767 -0.00145112
|
||
54 -0.00370694 0.02563817 0.01314312 -0.00000000 0.00000003
|
||
55 -0.01202163 0.11751768 0.19260096 -0.00000001 0.00000017
|
||
56 0.00000000 0.00000000 0.00000000 0.00000002 0.00000001
|
||
57 -0.00000000 -0.00000000 0.00000000 -0.01365262 -0.00289462
|
||
58 -0.01202163 0.11751768 0.19260096 0.00000000 0.00000014
|
||
59 0.00000000 0.00000001 -0.00000001 -0.00289462 0.01365262
|
||
60 -0.01644744 0.30950215 0.20513088 -0.00000001 0.00000035
|
||
61 0.00000000 -0.00000001 -0.00000001 0.67635278 0.14339987
|
||
62 -0.00000001 0.00000003 0.00000002 0.06413037 -0.30247416
|
||
63 0.00570238 0.02689364 -0.03392027 -0.00000000 0.00000002
|
||
64 0.00000000 -0.00000001 -0.00000000 0.30247416 0.06413037
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
66 0.00000000 -0.00000001 -0.00000000 0.30057585 0.06372789
|
||
67 -0.00000001 0.00000006 0.00000004 0.14339987 -0.67635278
|
||
68 0.00570238 0.02689364 -0.03392027 -0.00000000 0.00000002
|
||
69 -0.00000001 0.00000003 0.00000002 0.06372789 -0.30057585
|
||
70 0.01515904 0.02654138 -0.10382420 -0.00000000 0.00000002
|
||
6 7 8 9 10
|
||
1 -0.10090508 -0.00000078 0.00000002 0.15404844 -1.80093243
|
||
2 1.22622063 0.00000047 -0.00000001 -0.12509326 -0.91124130
|
||
3 -1.96877010 0.00000429 -0.00000012 -0.97998367 4.14337383
|
||
4 2.89011616 -0.00000161 0.00000005 0.38775273 -0.29534550
|
||
5 0.00000005 0.09980822 -0.61788222 0.00000047 -0.00000001
|
||
6 -0.00000024 -0.61788222 -0.09980822 -0.00000248 0.00000007
|
||
7 -0.06245873 -0.00000213 0.00000006 0.53184231 0.09229822
|
||
8 -0.00000017 -0.35700182 2.21008930 -0.00000169 0.00000005
|
||
9 0.00000088 2.21008930 0.35700182 0.00000884 -0.00000025
|
||
10 0.78426410 0.00000830 -0.00000024 -2.06957996 -0.33723882
|
||
11 0.00000008 0.32743451 -2.02704709 0.00000157 -0.00000003
|
||
12 -0.00000040 -2.02704709 -0.32743451 -0.00000821 0.00000014
|
||
13 0.77952359 -0.00000670 0.00000019 1.65639548 0.38021333
|
||
14 0.01226146 -0.00000006 0.00000000 0.01345798 -0.02820220
|
||
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
16 -0.00000000 0.00057149 -0.00353789 0.00000000 -0.00000000
|
||
17 0.01226146 -0.00000006 0.00000000 0.01345798 -0.02820220
|
||
18 0.00000000 -0.00353789 -0.00057149 -0.00000001 0.00000000
|
||
19 0.06086020 0.00000006 -0.00000000 -0.01607857 -0.05069691
|
||
20 0.30647290 0.00000003 -0.00000001 -0.02111936 -0.70472861
|
||
21 0.00000000 -0.00000000 0.00000001 0.00000000 0.00000000
|
||
22 0.00000000 0.02852144 -0.17656753 0.00000014 0.00000000
|
||
23 0.30647290 0.00000005 0.00000000 -0.02111936 -0.70472861
|
||
24 -0.00000002 -0.17656753 -0.02852144 -0.00000076 -0.00000000
|
||
25 0.75298752 -0.00000096 0.00000003 0.22008173 -0.62625031
|
||
26 0.00000007 0.14218204 -0.88020560 0.00000067 -0.00000002
|
||
27 -0.00000016 -0.39363991 -0.06358574 -0.00000158 0.00000005
|
||
28 -0.04841221 -0.00000140 0.00000004 0.34967793 0.06475379
|
||
29 0.00000003 0.06358574 -0.39363991 0.00000030 -0.00000001
|
||
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
31 0.00000003 0.07208307 -0.44624431 0.00000034 -0.00000001
|
||
32 -0.00000036 -0.88020560 -0.14218204 -0.00000353 0.00000010
|
||
33 -0.04841221 -0.00000140 0.00000004 0.34967793 0.06475379
|
||
34 -0.00000016 -0.44624431 -0.07208307 -0.00000180 0.00000005
|
||
35 -0.02945655 -0.00000348 0.00000010 0.86528339 0.09414404
|
||
36 0.10090508 -0.00000078 0.00000002 0.15404844 -1.80093243
|
||
37 -1.22622063 0.00000047 -0.00000001 -0.12509326 -0.91124130
|
||
38 1.96877010 0.00000429 -0.00000012 -0.97998367 4.14337383
|
||
39 -2.89011616 -0.00000161 0.00000005 0.38775273 -0.29534550
|
||
40 0.00000005 -0.09980822 0.61788222 -0.00000047 0.00000001
|
||
41 -0.00000024 0.61788222 0.09980822 0.00000248 -0.00000007
|
||
42 -0.06245873 0.00000213 -0.00000006 -0.53184231 -0.09229822
|
||
43 -0.00000017 0.35700182 -2.21008930 0.00000169 -0.00000005
|
||
44 0.00000088 -2.21008930 -0.35700182 -0.00000884 0.00000025
|
||
45 0.78426410 -0.00000830 0.00000024 2.06957996 0.33723882
|
||
46 0.00000008 -0.32743451 2.02704709 -0.00000157 0.00000003
|
||
47 -0.00000040 2.02704709 0.32743451 0.00000821 -0.00000014
|
||
48 0.77952359 0.00000670 -0.00000019 -1.65639548 -0.38021333
|
||
49 -0.01226146 -0.00000006 0.00000000 0.01345798 -0.02820220
|
||
50 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00057149 -0.00353789 0.00000000 -0.00000000
|
||
52 -0.01226146 -0.00000006 0.00000000 0.01345798 -0.02820220
|
||
53 -0.00000000 -0.00353789 -0.00057149 -0.00000001 0.00000000
|
||
54 -0.06086020 0.00000006 -0.00000000 -0.01607857 -0.05069691
|
||
55 -0.30647290 0.00000003 -0.00000001 -0.02111936 -0.70472861
|
||
56 0.00000000 -0.00000000 0.00000001 0.00000000 0.00000000
|
||
57 -0.00000000 0.02852144 -0.17656753 0.00000014 0.00000000
|
||
58 -0.30647290 0.00000005 0.00000000 -0.02111936 -0.70472861
|
||
59 0.00000002 -0.17656753 -0.02852144 -0.00000076 -0.00000000
|
||
60 -0.75298752 -0.00000096 0.00000003 0.22008173 -0.62625031
|
||
61 0.00000007 -0.14218204 0.88020560 -0.00000067 0.00000002
|
||
62 -0.00000016 0.39363991 0.06358574 0.00000158 -0.00000005
|
||
63 -0.04841221 0.00000140 -0.00000004 -0.34967793 -0.06475379
|
||
64 0.00000003 -0.06358574 0.39363991 -0.00000030 0.00000001
|
||
65 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000003 -0.07208307 0.44624431 -0.00000034 0.00000001
|
||
67 -0.00000036 0.88020560 0.14218204 0.00000353 -0.00000010
|
||
68 -0.04841221 0.00000140 -0.00000004 -0.34967793 -0.06475379
|
||
69 -0.00000016 0.44624431 0.07208307 0.00000180 -0.00000005
|
||
70 -0.02945655 0.00000348 -0.00000010 -0.86528339 -0.09414404
|
||
11 12 13 14 15
|
||
1 -0.02328344 -1.98611388 -0.00000009 -0.00000017 0.00000000
|
||
2 2.37088357 -2.96009063 -0.00000014 -0.00000027 0.00000000
|
||
3 18.54201742 7.78269219 0.00000021 0.00000040 0.00000000
|
||
4 0.49984174 -1.65387972 -0.00000004 -0.00000009 0.00000000
|
||
5 -0.00000000 0.00000002 1.10225608 -0.86340123 -0.00000003
|
||
6 0.00000001 -0.00000011 0.86340123 1.10225608 -0.00000017
|
||
7 -0.03353910 0.18520258 0.00000001 0.00000002 0.00000000
|
||
8 0.00000001 -0.00000008 -4.15434444 3.25411324 0.00000012
|
||
9 -0.00000004 0.00000041 -3.25411324 -4.15434444 0.00000064
|
||
10 1.63920122 -1.67402426 -0.00000009 -0.00000018 0.00000000
|
||
11 -0.00000000 0.00000001 0.74778256 -0.58574082 -0.00000004
|
||
12 0.00000002 -0.00000007 0.58574082 0.74778256 -0.00000022
|
||
13 9.00775715 0.48510592 -0.00000002 -0.00000004 0.00000000
|
||
14 0.00115221 -0.02686064 -0.00000000 -0.00000000 -0.08291144
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001494
|
||
16 0.00000000 0.00000000 -0.00083370 0.00065304 -0.00000000
|
||
17 0.00115221 -0.02686064 -0.00000000 -0.00000000 0.08291144
|
||
18 0.00000000 -0.00000000 -0.00065304 -0.00083370 -0.00000000
|
||
19 0.08753202 -0.12228285 -0.00000001 -0.00000001 0.00000000
|
||
20 -0.08745283 -0.89719328 -0.00000004 -0.00000007 0.54827857
|
||
21 0.00000000 0.00000000 0.00000001 -0.00000002 0.00009877
|
||
22 0.00000000 -0.00000000 -0.02407223 0.01885586 -0.00000001
|
||
23 -0.08745283 -0.89719328 -0.00000001 -0.00000004 -0.54827857
|
||
24 -0.00000000 0.00000000 -0.01885586 -0.02407223 -0.00000005
|
||
25 1.59423260 -1.64624879 -0.00000008 -0.00000016 0.00000000
|
||
26 -0.00000000 0.00000003 1.64377770 -1.28757710 -0.00000005
|
||
27 0.00000001 -0.00000007 0.57582198 0.73511974 -0.00000012
|
||
28 -0.05337318 0.11786256 0.00000001 0.00000001 -0.01454982
|
||
29 -0.00000000 0.00000001 0.73511974 -0.57582198 -0.00000002
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000262
|
||
31 -0.00000000 0.00000001 0.73098056 -0.57257976 -0.00000002
|
||
32 0.00000001 -0.00000016 1.28757710 1.64377770 -0.00000024
|
||
33 -0.05337318 0.11786256 0.00000001 0.00000001 0.01454982
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|
||
23 -0.00000008 3.80282843 -0.52974748 3.15981893 -3.80993739
|
||
24 1.10511270 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00000052 18.83903713 -0.63371214 2.33091612 -1.46792470
|
||
26 0.08042099 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
||
27 -0.05339495 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
28 0.00000006 -11.96529919 2.29849441 0.44800045 0.26971963
|
||
29 0.03596536 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
||
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.92825405 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
||
32 -0.11939473 0.00000002 0.00000000 -0.00000001 0.00000000
|
||
33 0.00000006 -11.96529919 2.29849441 0.44800045 0.26971963
|
||
34 1.37810595 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
35 -0.00000043 -23.55834069 6.85763655 -0.21335600 1.14252920
|
||
36 0.00000005 -1.07514156 -2.40770791 57.79072330 59.65993031
|
||
37 0.00000082 -34.95262318 1.88544305 -26.93753256 -32.67581835
|
||
38 0.00000018 -4.14820071 -1.01315439 -32.90234158 -42.06331240
|
||
39 -0.00000005 -0.43429455 0.48880377 -16.54317833 -16.34159233
|
||
40 0.08661883 -0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
41 -0.12859618 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
42 -0.00000031 -17.46325318 5.01731199 -0.81088966 0.48769020
|
||
43 0.68819676 0.00000001 0.00000000 0.00000000 0.00000000
|
||
44 -1.02171174 -0.00000003 -0.00000000 -0.00000001 -0.00000001
|
||
45 0.00000003 81.76000764 -11.79196324 1.21916038 2.12844169
|
||
46 0.24695211 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
47 -0.36663042 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000013 4.83883076 1.33930347 0.21503255 3.27247113
|
||
49 -0.00000011 -0.11891282 -0.07594566 3.66861531 3.81308962
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.81835358 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00000011 -0.11891282 -0.07594566 3.66861531 3.81308962
|
||
53 1.21494536 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
54 -0.00000023 -1.48829112 -3.07096707 3.45927852 3.12254628
|
||
55 -0.00000008 -3.80282843 0.52974748 3.15981893 3.80993739
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.74437334 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00000008 -3.80282843 0.52974748 3.15981893 3.80993739
|
||
59 1.10511270 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
||
60 -0.00000052 -18.83903713 0.63371214 2.33091612 1.46792470
|
||
61 -0.08042099 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
62 0.05339495 0.00000001 0.00000000 0.00000000 0.00000000
|
||
63 -0.00000006 -11.96529919 2.29849441 -0.44800045 0.26971963
|
||
64 -0.03596536 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.92825405 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
67 0.11939473 0.00000002 0.00000000 0.00000001 0.00000000
|
||
68 -0.00000006 -11.96529919 2.29849441 -0.44800045 0.26971963
|
||
69 -1.37810595 0.00000001 0.00000000 0.00000000 0.00000000
|
||
70 0.00000043 -23.55834069 6.85763655 0.21335600 1.14252920
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.86760198
|
||
2 -0.22936176
|
||
3 0.15844119
|
||
4 0.32778185
|
||
5 0.36606597
|
||
6 0.36606597
|
||
7 0.65297615
|
||
8 0.68314306
|
||
9 0.68314306
|
||
10 0.95533123
|
||
11 1.02580829
|
||
12 1.20285106
|
||
13 1.56274193
|
||
14 1.56274193
|
||
15 1.80470562
|
||
16 1.80470562
|
||
17 1.92590154
|
||
18 2.07671908
|
||
19 2.07671908
|
||
20 2.36730840
|
||
21 2.36730840
|
||
22 2.42733265
|
||
23 2.42733265
|
||
24 2.51117025
|
||
25 2.79047811
|
||
26 3.13615131
|
||
27 3.15440808
|
||
28 3.15440808
|
||
29 3.33002155
|
||
30 4.12666030
|
||
31 4.12666030
|
||
32 4.31865273
|
||
33 4.71390831
|
||
34 4.71390831
|
||
35 4.87567933
|
||
36 5.55248858
|
||
37 5.55248858
|
||
38 5.90747311
|
||
39 5.90747311
|
||
40 6.51364943
|
||
41 6.51364943
|
||
42 7.25865487
|
||
43 7.25865487
|
||
44 7.30464629
|
||
45 7.30464629
|
||
46 7.47326042
|
||
47 7.58681294
|
||
48 7.58681294
|
||
49 7.58837673
|
||
50 7.84546988
|
||
51 7.84546988
|
||
52 8.18988870
|
||
53 8.18988870
|
||
54 8.52214019
|
||
55 8.67728167
|
||
56 8.67728167
|
||
57 9.28906786
|
||
58 9.34164068
|
||
59 9.62456816
|
||
60 9.62456816
|
||
61 9.65889435
|
||
62 9.65889435
|
||
63 9.71119856
|
||
64 11.85265936
|
||
65 11.94411657
|
||
66 11.94411657
|
||
67 12.15811779
|
||
68 15.08465932
|
||
69 24.53935974
|
||
70 25.53948321
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.11097560
|
||
2 0.16348849
|
||
3 0.23087431
|
||
4 0.43840942
|
||
5 0.43840942
|
||
6 0.50271390
|
||
7 0.74500446
|
||
8 0.74500446
|
||
9 0.75071680
|
||
10 1.03189016
|
||
11 1.06634354
|
||
12 1.31685485
|
||
13 1.64202721
|
||
14 1.64202721
|
||
15 1.85067264
|
||
16 1.85067264
|
||
17 2.02152486
|
||
18 2.14220593
|
||
19 2.14220593
|
||
20 2.42299929
|
||
21 2.42299929
|
||
22 2.46686670
|
||
23 2.46686670
|
||
24 2.57550155
|
||
25 2.85857687
|
||
26 3.18771867
|
||
27 3.18771867
|
||
28 3.20661741
|
||
29 3.38183771
|
||
30 4.17997011
|
||
31 4.17997011
|
||
32 4.38158685
|
||
33 4.76243735
|
||
34 4.76243735
|
||
35 4.93412581
|
||
36 5.58610034
|
||
37 5.58610034
|
||
38 5.94921732
|
||
39 5.94921732
|
||
40 6.54354175
|
||
41 6.54354175
|
||
42 7.31413713
|
||
43 7.31413713
|
||
44 7.33944198
|
||
45 7.33944198
|
||
46 7.50412406
|
||
47 7.61894876
|
||
48 7.61894876
|
||
49 7.63802317
|
||
50 7.89181916
|
||
51 7.89181916
|
||
52 8.22462160
|
||
53 8.22462160
|
||
54 8.57046176
|
||
55 8.71920344
|
||
56 8.71920344
|
||
57 9.34403775
|
||
58 9.40041055
|
||
59 9.67204809
|
||
60 9.67204809
|
||
61 9.70440135
|
||
62 9.70440135
|
||
63 9.77397602
|
||
64 11.89980161
|
||
65 11.98123353
|
||
66 11.98123353
|
||
67 12.17146366
|
||
68 15.12437611
|
||
69 24.55576249
|
||
70 25.55695260
|
||
|
||
Total CPU time for UHF = 1.897 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.986 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 | 0.409925 | 11.154628 |
|
||
| 2 | 0.607699 | 16.536337 |
|
||
| 3 | 0.615763 | 16.755764 |
|
||
| 4 | 0.615763 | 16.755764 |
|
||
| 5 | 0.947334 | 25.778267 |
|
||
| 6 | 0.953495 | 25.945929 |
|
||
| 7 | 0.953495 | 25.945929 |
|
||
| 8 | 1.050819 | 28.594232 |
|
||
| 9 | 1.192539 | 32.450641 |
|
||
| 10 | 1.238499 | 33.701263 |
|
||
| 11 | 1.284991 | 34.966379 |
|
||
| 12 | 1.285827 | 34.989148 |
|
||
| 13 | 1.285827 | 34.989148 |
|
||
| 14 | 1.469674 | 39.991860 |
|
||
| 15 | 1.548329 | 42.132177 |
|
||
| 16 | 1.564973 | 42.585078 |
|
||
| 17 | 1.564973 | 42.585078 |
|
||
| 18 | 1.804357 | 49.099057 |
|
||
| 19 | 1.804357 | 49.099057 |
|
||
| 20 | 1.875412 | 51.032559 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -23.608653 -3.019800| 1.085491 -2.001674| 0.901678 0.945584| -22.629889 -4.912551|
|
||
| 2| -6.241251 4.448748| -0.166090 -0.591977| 0.965935 0.969367| -6.401684 3.874905|
|
||
| 3| 4.311404 6.282410| -0.188622 -0.860921| 0.990914 0.955915| 4.124496 5.459443|
|
||
| 4| 8.919399 11.929728| -0.330646 -0.965861| 0.980489 0.962100| 8.595204 11.000473|
|
||
| 5| 9.961163 11.929728| -0.656665 -0.965861| 0.975384 0.962100| 9.320662 11.000473|
|
||
| 6| 9.961163 13.679542| -0.656665 -1.690495| 0.975384 0.921305| 9.320662 12.122081|
|
||
| 7| 17.768386 20.272604| -0.571902 -0.822548| 0.968181 0.914318| 17.214682 19.520534|
|
||
| 8| 18.589270 20.272604| -0.679663 -0.822548| 0.907582 0.914318| 17.972419 19.520534|
|
||
| 9| 18.589270 20.428045| -0.679663 -1.055496| 0.907582 0.918414| 17.972419 19.458662|
|
||
| 10| 25.995887 28.079161| -0.831844 -1.042718| 0.931537 0.818359| 25.220993 27.225844|
|
||
| 11| 27.913665 29.016686| -1.206693 -0.483939| 0.544585 0.401628| 27.256518 28.822322|
|
||
| 12| 32.731245 35.833446| -0.932129 -1.423588| 0.870002 0.780844| 31.920290 34.721845|
|
||
| 13| 42.524374 44.681836| -0.903158 -1.043139| 0.848036 0.815153| 41.758463 43.831518|
|
||
| 14| 42.524374 44.681836| -0.903158 -1.043139| 0.848036 0.815153| 41.758463 43.831518|
|
||
| 15| 49.108541 50.359367| -0.269722 -0.233301| 0.799285 0.752162| 48.892957 50.183887|
|
||
| 16| 49.108541 50.359367| -0.269722 -0.233301| 0.799285 0.752162| 48.892957 50.183887|
|
||
| 17| 52.406450 55.008493| -1.739858 -1.330032| 0.554964 0.288086| 51.440892 54.625329|
|
||
| 18| 56.510405 58.292393| -1.538240 -1.631050| 0.802056 0.805359| 55.276650 56.978812|
|
||
| 19| 56.510405 58.292393| -1.538240 -1.631050| 0.802056 0.805359| 55.276650 56.978812|
|
||
| 20| 64.417743 65.933169| -1.210855 -1.187017| 0.905012 0.828638| 63.321905 64.949561|
|
||
| 21| 64.417743 65.933169| -1.210855 -1.187017| 0.905012 0.828638| 63.321905 64.949561|
|
||
| 22| 66.051086 67.126862| -1.043459 -1.071141| 0.914537 0.909912| 65.096804 66.152218|
|
||
| 23| 66.051086 67.126862| -1.043459 -1.071141| 0.914537 0.909912| 65.096804 66.152218|
|
||
| 24| 68.332423 70.082967| -0.901199 -1.676057| 0.393215 0.596531| 67.978058 69.083147|
|
||
| 25| 75.932777 77.785839| -4.356929 -4.103254| 0.277886 0.327137| 74.722048 76.443510|
|
||
| 26| 85.339024 86.742243| -0.692717 -2.138331| 0.186805 0.299257| 85.209621 86.102333|
|
||
| 27| 85.835816 86.742243| -1.613486 -2.138331| 0.665008 0.299257| 84.762835 86.102333|
|
||
| 28| 85.835816 87.256504| -1.613486 1.404086| 0.665008 0.082430| 84.762835 87.372243|
|
||
| 29| 90.614502 92.024492| -0.738414 -0.908222| 0.148377 0.109628| 90.504939 91.924925|
|
||
| 30| 112.292146 113.742780| -0.954839 -0.643038| 0.484830 0.406066| 111.829211 113.481664|
|
||
| 31| 112.292146 113.742780| -0.954839 -0.643038| 0.484830 0.406066| 111.829211 113.481664|
|
||
| 32| 117.516526 119.229051| -2.321182 -2.161907| 0.368003 0.441156| 116.662324 118.275313|
|
||
| 33| 128.271979 129.592521| -1.173794 -1.198102| 0.795314 0.833949| 127.338443 128.593366|
|
||
| 34| 128.271979 129.592521| -1.173794 -1.198102| 0.795314 0.833949| 127.338443 128.593366|
|
||
| 35| 132.673992 134.264402| -1.499875 -1.518611| 0.707647 0.764512| 131.612610 133.103405|
|
||
| 36| 151.090910 152.005533| -0.620005 -0.618413| 0.866841 0.854352| 150.553464 151.477190|
|
||
| 37| 151.090910 152.005533| -0.620005 -0.618413| 0.866841 0.854352| 150.553464 151.477190|
|
||
| 38| 160.750531 161.886449| -1.419526 -1.449058| 0.855054 0.857017| 159.536761 160.644581|
|
||
| 39| 160.750531 161.886449| -1.419526 -1.449058| 0.855054 0.857017| 159.536761 160.644581|
|
||
| 40| 177.245429 178.058841| 0.997821 1.780643| 0.114321 0.080553| 177.359500 178.202277|
|
||
| 41| 177.245429 178.058841| 0.997821 1.780643| 0.114321 0.080553| 177.359500 178.202277|
|
||
| 42| 197.518060 199.027809| -0.932308 -1.055291| 0.708773 0.739216| 196.857265 198.247721|
|
||
| 43| 197.518060 199.027809| -0.932308 -1.055291| 0.708773 0.739216| 196.857265 198.247721|
|
||
| 44| 198.769550 199.716389| -3.055190 -2.707557| 0.103365 0.410005| 198.453749 198.606278|
|
||
| 45| 198.769550 199.716389| -3.055190 -2.707557| 0.103365 0.410005| 198.453749 198.606278|
|
||
| 46| 203.357774 204.197617| -1.495430 -1.469851| 0.879523 0.875709| 202.042509 202.910455|
|
||
| 47| 206.447696 207.322156| -1.635116 -1.416671| 0.209444 0.490292| 206.105231 206.627574|
|
||
| 48| 206.447696 207.322156| -1.635116 -1.416671| 0.209444 0.490292| 206.105231 206.627574|
|
||
| 49| 206.490248 207.841197| -1.399941 -1.327001| 0.799131 0.730549| 205.371512 206.871757|
|
||
| 50| 213.486109 214.747338| -2.185343 -2.313701| 0.550602 0.476477| 212.282856 213.644913|
|
||
| 51| 213.486109 214.747338| -2.185343 -2.313701| 0.550602 0.476477| 212.282856 213.644913|
|
||
| 52| 222.858223 223.803353| -4.976683 -4.924866| 0.260368 0.247720| 221.562453 222.583364|
|
||
| 53| 222.858223 223.803353| -4.976683 -4.924866| 0.260368 0.247720| 221.562453 222.583364|
|
||
| 54| 231.899247 233.214143| -2.387493 -2.398005| 0.598991 0.690197| 230.469159 231.559047|
|
||
| 55| 236.120861 237.261611| -1.921224 -1.993397| 0.695335 0.691994| 234.784967 235.882191|
|
||
| 56| 236.120861 237.261611| -1.921224 -1.993397| 0.695335 0.691994| 234.784967 235.882191|
|
||
| 57| 252.768411 254.264218| -2.533468 -2.659778| 0.881049 0.866267| 250.536303 251.960139|
|
||
| 58| 254.198991 255.798200| -3.036914 -3.649964| 0.783822 0.395560| 251.818589 254.354419|
|
||
| 59| 261.897839 263.189834| -1.908061 -2.029445| 0.797956 0.807277| 260.375291 261.551510|
|
||
| 60| 261.897839 263.189834| -1.908061 -2.029445| 0.797956 0.807277| 260.375291 261.551510|
|
||
| 61| 262.831903 264.070211| -1.716574 -1.872565| 0.461215 0.418480| 262.040192 263.286581|
|
||
| 62| 262.831903 264.070211| -1.716574 -1.872565| 0.461215 0.418480| 262.040192 263.286581|
|
||
| 63| 264.255173 265.963434| -4.811793 -5.410396| 0.277572 0.222117| 262.919552 264.761695|
|
||
| 64| 322.527289 323.810095| 0.460089 4.221507| 0.127501 0.041963| 322.585951 323.987243|
|
||
| 65| 325.015967 326.025970| 0.179986 0.593671| 0.143916 0.095412| 325.041869 326.082614|
|
||
| 66| 325.015967 326.025970| 0.179986 0.593671| 0.143916 0.095412| 325.041869 326.082614|
|
||
| 67| 330.839236 331.202396| -1.379256 -0.881883| 0.212713 0.701758| 330.545850 330.583528|
|
||
| 68| 410.474488 411.555237| -1.266134 -1.146388| 0.520197 0.585903| 409.815849 410.883564|
|
||
| 69| 667.749991 668.196332| -1.575329 -1.570309| 0.926681 0.934199| 666.290163 666.729350|
|
||
| 70| 694.964736 695.440103| -1.963383 -1.982588| 0.649875 0.650030| 693.688782 694.151360|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -4.912551 eV
|
||
UG0W0 HOMO-LUMO gap : -4.912551 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.836541 au
|
||
RPA@UG0W0 correlation energy: -0.031235 au
|
||
GM@UG0W0 total energy : -0.864142 au
|
||
GM@UG0W0 correlation energy: -0.058837 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.342147 | -9.310290 |
|
||
| 2 | 0.021556 | 0.586573 |
|
||
| 3 | 0.132658 | 3.609802 |
|
||
| 4 | 0.165866 | 4.513440 |
|
||
| 5 | 0.305481 | 8.312548 |
|
||
| 6 | 0.305481 | 8.312548 |
|
||
| 7 | 0.365577 | 9.947853 |
|
||
| 8 | 0.580287 | 15.790423 |
|
||
| 9 | 0.617709 | 16.808714 |
|
||
| 10 | 0.617709 | 16.808714 |
|
||
| 11 | 0.674190 | 18.345655 |
|
||
| 12 | 0.725194 | 19.733521 |
|
||
| 13 | 0.838360 | 22.812930 |
|
||
| 14 | 0.838360 | 22.812930 |
|
||
| 15 | 0.900132 | 24.493827 |
|
||
| 16 | 0.921625 | 25.078684 |
|
||
| 17 | 0.969872 | 26.391563 |
|
||
| 18 | 1.154900 | 31.426417 |
|
||
| 19 | 1.197446 | 32.584160 |
|
||
| 20 | 1.197446 | 32.584160 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -9.310290 eV f = 0.0000 <S**2> = 0.0290
|
||
-------------------------------------------------------------
|
||
2A -> 1B = 0.987819
|
||
2A -> 3B = 0.125444
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.586573 eV f = 0.0000 <S**2> = 1.9944
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.668025
|
||
1A -> 3B = 0.146689
|
||
2A -> 2B = -0.652703
|
||
2A -> 6B = -0.316363
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 3.609802 eV f = 0.0000 <S**2> = 0.1382
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.662782
|
||
1A -> 3B = -0.175881
|
||
2A -> 2B = -0.721881
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 4.513440 eV f = 0.0000 <S**2> = 0.9796
|
||
-------------------------------------------------------------
|
||
2A -> 1B = 0.128950
|
||
2A -> 3B = -0.986377
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 8.312548 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = 0.997398
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 8.312548 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 5B = -0.997398
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 9.947853 eV f = 0.0000 <S**2> = 0.8805
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.233949
|
||
2A -> 2B = -0.223712
|
||
2A -> 6B = 0.942361
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.790423 eV f = 0.0000 <S**2> = 0.7122
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.472871
|
||
1A -> 6B = -0.251326
|
||
2A -> 9B = 0.839486
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.808714 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.209178
|
||
2A -> 7B = 0.976118
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.808714 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.209178
|
||
2A -> 8B = -0.976118
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.345655 eV f = 0.0000 <S**2> = 0.3023
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.779982
|
||
1A -> 6B = -0.307622
|
||
2A -> 9B = -0.534674
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.733521 eV f = 0.0000 <S**2> = 1.0010
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.235604
|
||
1A -> 3B = -0.955333
|
||
1A -> 10B = -0.126628
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.812930 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.972246
|
||
2A -> 8B = -0.211547
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.812930 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.972246
|
||
2A -> 7B = 0.211547
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.493827 eV f = 0.0000 <S**2> = 0.9981
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.312525
|
||
1A -> 6B = 0.610720
|
||
1A -> 12B = 0.135001
|
||
2A -> 10B = -0.705975
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 25.078684 eV f = 0.0000 <S**2> = 0.9822
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.260070
|
||
1A -> 6B = -0.659762
|
||
2A -> 10B = -0.699406
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.391563 eV f = 0.0000 <S**2> = 0.9980
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.172873
|
||
2A -> 11B = -0.980608
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 31.426417 eV f = 0.0000 <S**2> = 0.9924
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.114289
|
||
1A -> 9B = 0.157836
|
||
1A -> 10B = -0.141420
|
||
2A -> 12B = 0.961619
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 32.584160 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.995868
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 32.584160 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.995868
|
||
|
||
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 = -0.8053058122
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.469 seconds
|
||
|
||
Total CPU time for QuAcK = 18.549 seconds
|
||
|