2669 lines
195 KiB
Plaintext
2669 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000114 seconds
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||
0
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Computed Electron repulsion integrals Integrals in parallel in 3.543657 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 1.9842124317
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------------------
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Nuclear repulsion energy = 0.5039782959
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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
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
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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Total CPU time for reading integrals = 1.165 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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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.8643005402 | -0.7317351523 | 1.000000 |
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| 2 | -0.8873909734 | -0.6807063604 | 0.016297 |
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||
| 3 | -0.8899217642 | -0.6636495700 | 0.004749 |
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||
| 4 | -0.8903124160 | -0.6577383991 | 0.002575 |
|
||
| 5 | -0.8903933601 | -0.6555906551 | 0.001389 |
|
||
| 6 | -0.8904132279 | -0.6547730023 | 0.000748 |
|
||
| 7 | -0.8904184996 | -0.6544487571 | 0.000402 |
|
||
| 8 | -0.8904199488 | -0.6543158671 | 0.000216 |
|
||
| 9 | -0.8904203544 | -0.6542600131 | 0.000116 |
|
||
| 10 | -0.8904204691 | -0.6542360990 | 0.000062 |
|
||
| 11 | -0.8904205018 | -0.6542257239 | 0.000034 |
|
||
| 12 | -0.8904205111 | -0.6542211810 | 0.000018 |
|
||
| 13 | -0.8904205138 | -0.6542191791 | 0.000010 |
|
||
| 14 | -0.8904205146 | -0.6542182930 | 0.000005 |
|
||
| 15 | -0.8904205148 | -0.6542178998 | 0.000003 |
|
||
| 16 | -0.8904205149 | -0.6542177248 | 0.000002 |
|
||
| 17 | -0.8904205149 | -0.6542176469 | 0.000001 |
|
||
| 18 | -0.8904205149 | -0.6542176122 | 0.000000 |
|
||
| 19 | -0.8904205149 | -0.6542175967 | 0.000000 |
|
||
| 20 | -0.8904205149 | -0.6542175898 | 0.000000 |
|
||
| 21 | -0.8904205149 | -0.6542175867 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.7496778699 au
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||
One-electron a energy: -1.7496778699 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.1599218746 au
|
||
Kinetic a energy: 1.1599218746 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.9095997445 au
|
||
Potential a energy: -2.9095997445 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3552790591 au
|
||
Two-electron aa energy: 0.3552790591 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0094966458 au
|
||
Hartree aa energy: 1.0094966458 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6542175867 au
|
||
Exchange a energy: -0.6542175867 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3943988108 au
|
||
Nuclear repulsion: 0.5039782959 au
|
||
UHF energy: -0.8904205149 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -8.104623 eV
|
||
UHF LUMO a energy: 5.138472 eV
|
||
UHF HOMOa-LUMOa gap: 13.243095 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -1.316673 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 0.79495546 -0.70526015 0.07172924 -0.13147326 0.00000028
|
||
2 -0.00159683 -0.01985332 0.16014752 0.26660073 -0.00000020
|
||
3 -0.10608543 -0.08260997 -1.52590796 -1.73130014 0.00000115
|
||
4 -0.15630685 -0.52576501 1.09763791 3.01756054 -0.00000164
|
||
5 -0.00000001 0.00000006 0.00000000 0.00000012 0.25404745
|
||
6 -0.00000001 0.00000010 0.00000001 0.00000021 0.35461392
|
||
7 -0.00620163 0.00433643 -0.01310258 0.09785331 -0.00000007
|
||
8 0.00000002 -0.00000020 -0.00000002 -0.00000044 -0.90412892
|
||
9 0.00000004 -0.00000034 -0.00000003 -0.00000074 -1.26203474
|
||
10 0.04596071 0.00518688 0.02170101 -0.30437408 0.00000021
|
||
11 -0.00000004 0.00000015 0.00000000 0.00000025 0.48747845
|
||
12 -0.00000007 0.00000025 0.00000001 0.00000041 0.68045024
|
||
13 -0.00827401 0.01634687 -0.03422998 0.39958387 -0.00000032
|
||
14 0.00057306 -0.00055057 0.01465480 0.01186866 -0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00217256
|
||
17 0.00057306 -0.00055057 0.01465480 0.01186866 -0.00000001
|
||
18 0.00000000 0.00000000 -0.00000000 0.00000000 0.00303258
|
||
19 0.00235493 -0.00038527 0.01514249 0.02119101 -0.00000001
|
||
20 0.00337130 -0.00521316 0.18142142 0.18119055 -0.00000012
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00000000 0.00000000 0.00000000 0.00000000 0.00003090
|
||
23 0.00337130 -0.00521316 0.18142142 0.18119055 -0.00000012
|
||
24 -0.00000000 0.00000000 0.00000000 0.00000000 0.00004313
|
||
25 0.00709747 -0.01068489 0.15892363 0.30853019 -0.00000021
|
||
26 -0.00000001 0.00000009 0.00000001 0.00000018 0.36766908
|
||
27 -0.00000001 0.00000006 0.00000001 0.00000013 0.22951605
|
||
28 -0.00623868 0.00059342 -0.00585626 0.06118849 -0.00000004
|
||
29 -0.00000000 0.00000004 0.00000000 0.00000008 0.16442661
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 0.00000004 0.00000000 0.00000008 0.16655682
|
||
32 -0.00000002 0.00000014 0.00000001 0.00000030 0.51321349
|
||
33 -0.00623868 0.00059342 -0.00585626 0.06118849 -0.00000004
|
||
34 -0.00000001 0.00000007 0.00000001 0.00000014 0.23248951
|
||
35 -0.01277136 -0.00109457 -0.01569498 0.18384639 -0.00000013
|
||
36 0.79495546 0.70526015 0.07172924 0.13147326 -0.00000028
|
||
37 -0.00159683 0.01985332 0.16014752 -0.26660073 0.00000020
|
||
38 -0.10608543 0.08260997 -1.52590796 1.73130014 -0.00000115
|
||
39 -0.15630685 0.52576501 1.09763791 -3.01756054 0.00000164
|
||
40 0.00000001 0.00000006 -0.00000000 0.00000012 0.25404745
|
||
41 0.00000001 0.00000010 -0.00000001 0.00000021 0.35461392
|
||
42 0.00620163 0.00433643 0.01310258 0.09785331 -0.00000007
|
||
43 -0.00000002 -0.00000020 0.00000002 -0.00000044 -0.90412892
|
||
44 -0.00000004 -0.00000034 0.00000003 -0.00000074 -1.26203474
|
||
45 -0.04596071 0.00518688 -0.02170101 -0.30437408 0.00000021
|
||
46 0.00000004 0.00000015 -0.00000000 0.00000025 0.48747845
|
||
47 0.00000007 0.00000025 -0.00000001 0.00000041 0.68045024
|
||
48 0.00827401 0.01634687 0.03422998 0.39958387 -0.00000032
|
||
49 0.00057306 0.00055057 0.01465480 -0.01186866 0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00217256
|
||
52 0.00057306 0.00055057 0.01465480 -0.01186866 0.00000001
|
||
53 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00303258
|
||
54 0.00235493 0.00038527 0.01514249 -0.02119101 0.00000001
|
||
55 0.00337130 0.00521316 0.18142142 -0.18119055 0.00000012
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
57 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00003090
|
||
58 0.00337130 0.00521316 0.18142142 -0.18119055 0.00000012
|
||
59 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00004313
|
||
60 0.00709747 0.01068489 0.15892363 -0.30853019 0.00000021
|
||
61 0.00000001 0.00000009 -0.00000001 0.00000018 0.36766908
|
||
62 0.00000001 0.00000006 -0.00000001 0.00000013 0.22951605
|
||
63 0.00623868 0.00059342 0.00585626 0.06118849 -0.00000004
|
||
64 0.00000000 0.00000004 -0.00000000 0.00000008 0.16442661
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000004 -0.00000000 0.00000008 0.16655682
|
||
67 0.00000002 0.00000014 -0.00000001 0.00000030 0.51321349
|
||
68 0.00623868 0.00059342 0.00585626 0.06118849 -0.00000004
|
||
69 0.00000001 0.00000007 -0.00000001 0.00000014 0.23248951
|
||
70 0.01277136 -0.00109457 0.01569498 0.18384639 -0.00000013
|
||
6 7 8 9 10
|
||
1 0.00000002 0.14623501 0.00000002 0.00000001 0.48024977
|
||
2 -0.00000002 0.06765396 -0.00000001 -0.00000001 0.26040116
|
||
3 0.00000010 -1.07375529 0.00000017 0.00000017 5.31645014
|
||
4 -0.00000014 0.43806808 -0.00000008 -0.00000008 1.23220721
|
||
5 -0.35461392 0.00000007 0.58672127 -0.15770452 0.00000002
|
||
6 0.25404745 0.00000011 0.15770452 0.58672127 0.00000004
|
||
7 -0.00000001 0.59323600 -0.00000011 -0.00000011 0.39849402
|
||
8 1.26203474 -0.00000024 -2.14445844 0.57640794 -0.00000009
|
||
9 -0.90412892 -0.00000041 -0.57640794 -2.14445844 -0.00000014
|
||
10 0.00000002 -2.10920328 0.00000039 0.00000038 -1.27016603
|
||
11 -0.68045024 0.00000019 1.56474116 -0.42058602 0.00000002
|
||
12 0.48747845 0.00000032 0.42058602 1.56474116 0.00000004
|
||
13 -0.00000003 1.29101622 -0.00000023 -0.00000022 4.81167643
|
||
14 -0.00000000 0.00664522 -0.00000000 -0.00000000 0.01308446
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00303258 -0.00000000 -0.00830505 0.00223231 0.00000000
|
||
17 -0.00000000 0.00664522 -0.00000000 -0.00000000 0.01308446
|
||
18 0.00217256 -0.00000000 -0.00223231 -0.00830505 -0.00000000
|
||
19 -0.00000000 -0.00834790 0.00000000 0.00000000 0.00594981
|
||
20 -0.00000001 0.03831473 -0.00000000 0.00000000 -0.06693322
|
||
21 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
22 -0.00004313 0.00000001 0.03882011 -0.01043444 -0.00000000
|
||
23 -0.00000001 0.03831473 -0.00000000 -0.00000001 -0.06693322
|
||
24 0.00003090 0.00000002 0.01043444 0.03882011 -0.00000000
|
||
25 -0.00000002 0.09199665 -0.00000002 -0.00000002 0.79124649
|
||
26 -0.51321349 0.00000010 0.84791394 -0.22791038 0.00000003
|
||
27 0.16442661 0.00000007 0.10192462 0.37919864 0.00000003
|
||
28 -0.00000000 0.38668050 -0.00000007 -0.00000007 0.24549234
|
||
29 -0.22951605 0.00000004 0.37919864 -0.10192462 0.00000002
|
||
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
31 -0.23248951 0.00000004 0.38535602 -0.10357966 0.00000001
|
||
32 0.36766908 0.00000016 0.22791038 0.84791394 0.00000006
|
||
33 -0.00000000 0.38668050 -0.00000007 -0.00000007 0.24549234
|
||
34 0.16655682 0.00000007 0.10357966 0.38535602 0.00000003
|
||
35 -0.00000001 0.84831101 -0.00000016 -0.00000015 0.74739836
|
||
36 -0.00000002 0.14623501 0.00000002 0.00000001 -0.48024977
|
||
37 0.00000002 0.06765396 -0.00000001 -0.00000001 -0.26040116
|
||
38 -0.00000010 -1.07375529 0.00000017 0.00000017 -5.31645014
|
||
39 0.00000014 0.43806808 -0.00000008 -0.00000008 -1.23220721
|
||
40 -0.35461392 -0.00000007 -0.58672127 0.15770452 0.00000002
|
||
41 0.25404745 -0.00000011 -0.15770452 -0.58672127 0.00000004
|
||
42 -0.00000001 -0.59323600 0.00000011 0.00000011 0.39849402
|
||
43 1.26203474 0.00000024 2.14445844 -0.57640794 -0.00000009
|
||
44 -0.90412892 0.00000041 0.57640794 2.14445844 -0.00000014
|
||
45 0.00000002 2.10920328 -0.00000039 -0.00000038 -1.27016603
|
||
46 -0.68045024 -0.00000019 -1.56474116 0.42058602 0.00000002
|
||
47 0.48747845 -0.00000032 -0.42058602 -1.56474116 0.00000004
|
||
48 -0.00000003 -1.29101622 0.00000023 0.00000022 4.81167643
|
||
49 0.00000000 0.00664522 -0.00000000 -0.00000000 -0.01308446
|
||
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00303258 -0.00000000 -0.00830505 0.00223231 0.00000000
|
||
52 0.00000000 0.00664522 -0.00000000 -0.00000000 -0.01308446
|
||
53 -0.00217256 -0.00000000 -0.00223231 -0.00830505 0.00000000
|
||
54 0.00000000 -0.00834790 0.00000000 0.00000000 -0.00594981
|
||
55 0.00000001 0.03831473 -0.00000000 0.00000000 0.06693322
|
||
56 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
57 0.00004313 0.00000001 0.03882011 -0.01043444 0.00000000
|
||
58 0.00000001 0.03831473 -0.00000000 -0.00000001 0.06693322
|
||
59 -0.00003090 0.00000002 0.01043444 0.03882011 0.00000000
|
||
60 0.00000002 0.09199665 -0.00000002 -0.00000002 -0.79124649
|
||
61 -0.51321349 -0.00000010 -0.84791394 0.22791038 0.00000003
|
||
62 0.16442661 -0.00000007 -0.10192462 -0.37919864 0.00000003
|
||
63 -0.00000000 -0.38668050 0.00000007 0.00000007 0.24549234
|
||
64 -0.22951605 -0.00000004 -0.37919864 0.10192462 0.00000002
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.23248951 -0.00000004 -0.38535602 0.10357966 0.00000001
|
||
67 0.36766908 -0.00000016 -0.22791038 -0.84791394 0.00000006
|
||
68 -0.00000000 -0.38668050 0.00000007 0.00000007 0.24549234
|
||
69 0.16655682 -0.00000007 -0.10357966 -0.38535602 0.00000003
|
||
70 -0.00000001 -0.84831101 0.00000016 0.00000015 0.74739836
|
||
11 12 13 14 15
|
||
1 -1.87623893 -1.81449984 0.00000003 0.00000004 -0.44942941
|
||
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68 -1.14547777 -0.00000015 0.00000008 -5.23882318 0.00000000
|
||
69 0.00000003 0.81609183 -1.28602061 -0.00000004 0.80174445
|
||
70 -1.89198055 -0.00000026 0.00000013 -9.74138113 -0.00000003
|
||
66 67 68 69 70
|
||
1 0.00000013 3.34443843 0.40711010 -54.49883488 -60.28739702
|
||
2 -0.00000005 -1.26389976 1.59629584 26.67390917 28.77591671
|
||
3 -0.00000009 -2.23749283 0.80192457 31.76643077 38.09894663
|
||
4 -0.00000003 -0.86586910 0.25752334 15.46768431 16.75783083
|
||
5 0.28015634 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
6 -0.61774125 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
7 -0.00000001 -0.23073705 -1.98658350 -0.08351685 1.13870594
|
||
8 -2.01759627 -0.00000005 0.00000000 0.00000001 0.00000000
|
||
9 4.44877476 -0.00000008 0.00000001 0.00000001 0.00000001
|
||
10 -0.00000001 -2.68465470 8.73551485 0.07967603 -3.65112513
|
||
11 0.21516680 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
12 -0.47444012 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
13 0.00000001 0.48878918 1.71354235 -0.05583399 1.71771821
|
||
14 0.00000000 -0.02670576 0.25928130 -3.51916756 -3.83039816
|
||
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.15849363 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
17 -0.00000000 -0.02670576 0.25928130 -3.51916756 -3.83039816
|
||
18 -0.34947649 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
19 -0.00000001 -0.55118336 1.71762957 -3.61460261 -3.21295231
|
||
20 0.00000001 0.05378360 0.46341264 -3.23363415 -3.80608216
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.12594983 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
23 0.00000001 0.05378360 0.46341264 -3.23363415 -3.80608216
|
||
24 -0.27771782 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
25 0.00000002 0.97262995 4.17026356 -3.30802965 -3.01217954
|
||
26 1.08365943 0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
27 -1.06859704 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
28 -0.00000000 0.41094086 -1.30971218 0.02572301 0.72375054
|
||
29 0.48462723 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.80174445 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
32 -2.38945562 0.00000004 -0.00000000 -0.00000000 -0.00000000
|
||
33 -0.00000000 0.41094086 -1.30971218 0.02572301 0.72375054
|
||
34 -1.76783657 0.00000004 -0.00000000 -0.00000000 -0.00000000
|
||
35 0.00000002 2.17196984 -0.39206654 -0.00436777 2.57680977
|
||
36 0.00000013 3.34443843 -0.40711010 -54.49883488 60.28739702
|
||
37 -0.00000005 -1.26389976 -1.59629584 26.67390917 -28.77591671
|
||
38 -0.00000009 -2.23749283 -0.80192457 31.76643077 -38.09894663
|
||
39 -0.00000003 -0.86586910 -0.25752334 15.46768431 -16.75783083
|
||
40 -0.28015634 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
41 0.61774125 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
42 0.00000001 0.23073705 -1.98658350 0.08351685 1.13870594
|
||
43 2.01759627 0.00000005 0.00000000 -0.00000001 0.00000000
|
||
44 -4.44877476 0.00000008 0.00000001 -0.00000001 0.00000001
|
||
45 0.00000001 2.68465470 8.73551485 -0.07967603 -3.65112513
|
||
46 -0.21516680 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
47 0.47444012 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
48 -0.00000001 -0.48878918 1.71354235 0.05583399 1.71771821
|
||
49 0.00000000 -0.02670576 -0.25928130 -3.51916756 3.83039816
|
||
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.15849363 0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
52 -0.00000000 -0.02670576 -0.25928130 -3.51916756 3.83039816
|
||
53 -0.34947649 0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
54 -0.00000001 -0.55118336 -1.71762957 -3.61460261 3.21295231
|
||
55 0.00000001 0.05378360 -0.46341264 -3.23363415 3.80608216
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.12594983 0.00000001 0.00000000 0.00000000 0.00000000
|
||
58 0.00000001 0.05378360 -0.46341264 -3.23363415 3.80608216
|
||
59 -0.27771782 0.00000001 0.00000000 0.00000000 0.00000000
|
||
60 0.00000002 0.97262995 -4.17026356 -3.30802965 3.01217954
|
||
61 -1.08365943 -0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
62 1.06859704 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
63 0.00000000 -0.41094086 -1.30971218 -0.02572301 0.72375054
|
||
64 -0.48462723 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.80174445 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
67 2.38945562 -0.00000004 -0.00000000 0.00000000 -0.00000000
|
||
68 0.00000000 -0.41094086 -1.30971218 -0.02572301 0.72375054
|
||
69 1.76783657 -0.00000004 -0.00000000 0.00000000 -0.00000000
|
||
70 -0.00000002 -2.17196984 -0.39206654 0.00436777 2.57680977
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.61093292 -0.41823779 -0.00354406 -0.00000042 -0.00000005
|
||
2 -0.02552137 -0.10983029 0.23888130 0.00000096 0.00000012
|
||
3 -0.31069538 0.65083731 -1.81067935 -0.00000514 -0.00000065
|
||
4 0.20663601 -2.08424053 1.12864659 0.00000586 0.00000074
|
||
5 0.00000001 -0.00000002 0.00000001 -0.29975925 0.38495863
|
||
6 0.00000001 -0.00000004 0.00000002 -0.38495863 -0.29975925
|
||
7 0.01158702 -0.04331146 0.00702403 0.00000029 0.00000004
|
||
8 -0.00000002 0.00000008 -0.00000006 1.08166249 -1.38909911
|
||
9 -0.00000004 0.00000013 -0.00000010 1.38909911 1.08166249
|
||
10 -0.02830973 0.14530046 -0.04885292 -0.00000090 -0.00000011
|
||
11 0.00000004 -0.00000004 0.00000002 -0.53948645 0.69282254
|
||
12 0.00000006 -0.00000007 0.00000003 -0.69282254 -0.53948645
|
||
13 0.03845910 -0.22322284 0.01372878 0.00000108 0.00000014
|
||
14 0.00382329 -0.00658096 0.01602812 0.00000003 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
16 -0.00000000 -0.00000000 -0.00000000 -0.00206352 0.00265002
|
||
17 0.00382329 -0.00658096 0.01602812 0.00000003 0.00000001
|
||
18 -0.00000000 -0.00000000 -0.00000000 -0.00265002 -0.00206352
|
||
19 0.00428771 -0.01050337 0.01619531 0.00000006 0.00000001
|
||
20 0.02486397 -0.08300295 0.21600082 0.00000054 0.00000008
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000001
|
||
22 0.00000000 0.00000000 0.00000000 -0.00085840 0.00110238
|
||
23 0.02486397 -0.08300295 0.21600082 0.00000053 0.00000005
|
||
24 0.00000000 0.00000001 0.00000000 -0.00110238 -0.00085840
|
||
25 0.02596000 -0.14994002 0.19299499 0.00000090 0.00000011
|
||
26 0.00000001 -0.00000003 0.00000002 -0.43558971 0.55939565
|
||
27 0.00000001 -0.00000002 0.00000002 -0.25016934 -0.19480164
|
||
28 0.00642002 -0.02858646 0.00759367 0.00000018 0.00000002
|
||
29 0.00000000 -0.00000001 0.00000001 -0.19480164 0.25016934
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
31 0.00000001 -0.00000001 0.00000001 -0.19696377 0.25294600
|
||
32 0.00000002 -0.00000005 0.00000004 -0.55939565 -0.43558971
|
||
33 0.00642002 -0.02858646 0.00759367 0.00000018 0.00000002
|
||
34 0.00000001 -0.00000002 0.00000002 -0.25294600 -0.19696377
|
||
35 0.01422664 -0.08808303 0.01316129 0.00000054 0.00000007
|
||
36 0.61093292 0.41823779 -0.00354406 0.00000042 0.00000005
|
||
37 -0.02552137 0.10983029 0.23888130 -0.00000096 -0.00000012
|
||
38 -0.31069538 -0.65083731 -1.81067935 0.00000514 0.00000065
|
||
39 0.20663601 2.08424053 1.12864659 -0.00000586 -0.00000074
|
||
40 -0.00000001 -0.00000002 -0.00000001 -0.29975925 0.38495863
|
||
41 -0.00000001 -0.00000004 -0.00000002 -0.38495863 -0.29975925
|
||
42 -0.01158702 -0.04331146 -0.00702403 0.00000029 0.00000004
|
||
43 0.00000002 0.00000008 0.00000006 1.08166249 -1.38909911
|
||
44 0.00000004 0.00000013 0.00000010 1.38909911 1.08166249
|
||
45 0.02830973 0.14530046 0.04885292 -0.00000090 -0.00000011
|
||
46 -0.00000004 -0.00000004 -0.00000002 -0.53948645 0.69282254
|
||
47 -0.00000006 -0.00000007 -0.00000003 -0.69282254 -0.53948645
|
||
48 -0.03845910 -0.22322284 -0.01372878 0.00000108 0.00000014
|
||
49 0.00382329 0.00658096 0.01602812 -0.00000003 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
51 -0.00000000 0.00000000 -0.00000000 0.00206352 -0.00265002
|
||
52 0.00382329 0.00658096 0.01602812 -0.00000003 -0.00000001
|
||
53 -0.00000000 0.00000000 -0.00000000 0.00265002 0.00206352
|
||
54 0.00428771 0.01050337 0.01619531 -0.00000006 -0.00000001
|
||
55 0.02486397 0.08300295 0.21600082 -0.00000054 -0.00000008
|
||
56 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
||
57 0.00000000 -0.00000000 0.00000000 0.00085840 -0.00110238
|
||
58 0.02486397 0.08300295 0.21600082 -0.00000053 -0.00000005
|
||
59 0.00000000 -0.00000001 0.00000000 0.00110238 0.00085840
|
||
60 0.02596000 0.14994002 0.19299499 -0.00000090 -0.00000011
|
||
61 -0.00000001 -0.00000003 -0.00000002 -0.43558971 0.55939565
|
||
62 -0.00000001 -0.00000002 -0.00000002 -0.25016934 -0.19480164
|
||
63 -0.00642002 -0.02858646 -0.00759367 0.00000018 0.00000002
|
||
64 -0.00000000 -0.00000001 -0.00000001 -0.19480164 0.25016934
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
66 -0.00000001 -0.00000001 -0.00000001 -0.19696377 0.25294600
|
||
67 -0.00000002 -0.00000005 -0.00000004 -0.55939565 -0.43558971
|
||
68 -0.00642002 -0.02858646 -0.00759367 0.00000018 0.00000002
|
||
69 -0.00000001 -0.00000002 -0.00000002 -0.25294600 -0.19696377
|
||
70 -0.01422664 -0.08808303 -0.01316129 0.00000054 0.00000007
|
||
6 7 8 9 10
|
||
1 -0.20799888 0.11313960 0.00000003 -0.00000015 -0.16410282
|
||
2 0.39241951 0.04850633 0.00000002 -0.00000009 -0.01811483
|
||
3 -2.03377252 -0.95134084 -0.00000041 0.00000218 -7.01108521
|
||
4 2.41041155 0.37379835 0.00000017 -0.00000092 -0.89903493
|
||
5 0.00000061 -0.00000086 0.60905450 -0.22189756 0.00000001
|
||
6 0.00000102 -0.00000144 -0.22189756 -0.60905450 0.00000002
|
||
7 0.12441579 0.66415537 0.00000032 -0.00000171 -0.38464213
|
||
8 -0.00000220 0.00000316 -2.24248032 0.81700555 -0.00000005
|
||
9 -0.00000370 0.00000531 0.81700555 2.24248032 -0.00000008
|
||
10 -0.38638562 -2.39262381 -0.00000116 0.00000615 1.22673914
|
||
11 0.00000107 -0.00000219 1.56964207 -0.57186958 0.00000002
|
||
12 0.00000181 -0.00000369 -0.57186958 -1.56964207 0.00000003
|
||
13 0.51610022 1.36866568 0.00000066 -0.00000348 -5.18557751
|
||
14 0.01201484 0.00585848 0.00000000 -0.00000001 -0.00947316
|
||
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000001 -0.00890607 0.00324476 0.00000000
|
||
17 0.01201484 0.00585848 0.00000000 -0.00000001 -0.00947316
|
||
18 0.00000001 0.00000002 0.00324476 0.00890607 0.00000000
|
||
19 0.02321010 -0.01221410 -0.00000001 0.00000003 0.00466215
|
||
20 0.21949743 0.01593276 0.00000001 -0.00000000 0.21579542
|
||
21 0.00000000 0.00000000 0.00000001 -0.00000001 0.00000000
|
||
22 0.00000001 -0.00000005 0.04815810 -0.01754550 -0.00000000
|
||
23 0.21949743 0.01593276 -0.00000001 -0.00000002 0.21579542
|
||
24 0.00000001 -0.00000009 -0.01754550 -0.04815810 -0.00000001
|
||
25 0.37931777 0.08686062 0.00000003 -0.00000018 -0.70341892
|
||
26 0.00000088 -0.00000124 0.88171816 -0.32123744 0.00000002
|
||
27 0.00000067 -0.00000093 -0.14366175 -0.39431635 0.00000001
|
||
28 0.07701848 0.43421197 0.00000021 -0.00000112 -0.23647382
|
||
29 0.00000040 -0.00000055 0.39431635 -0.14366175 0.00000001
|
||
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
31 0.00000040 -0.00000056 0.40139654 -0.14624128 0.00000001
|
||
32 0.00000149 -0.00000209 -0.32123744 -0.88171816 0.00000003
|
||
33 0.07701848 0.43421197 0.00000021 -0.00000112 -0.23647382
|
||
34 0.00000067 -0.00000095 -0.14624128 -0.40139654 0.00000002
|
||
35 0.23054068 0.95364043 0.00000046 -0.00000245 -0.72465297
|
||
36 0.20799888 0.11313960 0.00000003 -0.00000015 0.16410282
|
||
37 -0.39241951 0.04850633 0.00000002 -0.00000009 0.01811483
|
||
38 2.03377252 -0.95134084 -0.00000041 0.00000218 7.01108521
|
||
39 -2.41041155 0.37379835 0.00000017 -0.00000092 0.89903493
|
||
40 0.00000061 0.00000086 -0.60905450 0.22189756 0.00000001
|
||
41 0.00000102 0.00000144 0.22189756 0.60905450 0.00000002
|
||
42 0.12441579 -0.66415537 -0.00000032 0.00000171 -0.38464213
|
||
43 -0.00000220 -0.00000316 2.24248032 -0.81700555 -0.00000005
|
||
44 -0.00000370 -0.00000531 -0.81700555 -2.24248032 -0.00000008
|
||
45 -0.38638562 2.39262381 0.00000116 -0.00000615 1.22673914
|
||
46 0.00000107 0.00000219 -1.56964207 0.57186958 0.00000002
|
||
47 0.00000181 0.00000369 0.57186958 1.56964207 0.00000003
|
||
48 0.51610022 -1.36866568 -0.00000066 0.00000348 -5.18557751
|
||
49 -0.01201484 0.00585848 0.00000000 -0.00000001 0.00947316
|
||
50 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 0.00000001 -0.00890607 0.00324476 -0.00000000
|
||
52 -0.01201484 0.00585848 0.00000000 -0.00000001 0.00947316
|
||
53 -0.00000001 0.00000002 0.00324476 0.00890607 -0.00000000
|
||
54 -0.02321010 -0.01221410 -0.00000001 0.00000003 -0.00466215
|
||
55 -0.21949743 0.01593276 0.00000001 -0.00000000 -0.21579542
|
||
56 0.00000000 0.00000000 0.00000001 -0.00000001 0.00000000
|
||
57 -0.00000001 -0.00000005 0.04815810 -0.01754550 0.00000000
|
||
58 -0.21949743 0.01593276 -0.00000001 -0.00000002 -0.21579542
|
||
59 -0.00000001 -0.00000009 -0.01754550 -0.04815810 0.00000001
|
||
60 -0.37931777 0.08686062 0.00000003 -0.00000018 0.70341892
|
||
61 0.00000088 0.00000124 -0.88171816 0.32123744 0.00000002
|
||
62 0.00000067 0.00000093 0.14366175 0.39431635 0.00000001
|
||
63 0.07701848 -0.43421197 -0.00000021 0.00000112 -0.23647382
|
||
64 0.00000040 0.00000055 -0.39431635 0.14366175 0.00000001
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
66 0.00000040 0.00000056 -0.40139654 0.14624128 0.00000001
|
||
67 0.00000149 0.00000209 0.32123744 0.88171816 0.00000003
|
||
68 0.07701848 -0.43421197 -0.00000021 0.00000112 -0.23647382
|
||
69 0.00000067 0.00000095 0.14624128 0.40139654 0.00000002
|
||
70 0.23054068 -0.95364043 -0.00000046 0.00000245 -0.72465297
|
||
11 12 13 14 15
|
||
1 -1.95190696 -1.93962890 -0.00000009 -0.00000013 0.00000000
|
||
2 -0.93764225 -1.36201144 -0.00000006 -0.00000008 0.00000000
|
||
3 4.34322845 7.68738342 0.00000016 0.00000023 0.00000000
|
||
4 -0.27157937 -1.11567149 -0.00000003 -0.00000004 0.00000000
|
||
5 -0.00000003 0.00000004 -1.41409142 0.11893820 -0.00000015
|
||
6 -0.00000004 0.00000006 -0.11893820 -1.41409142 0.00000026
|
||
7 0.23394518 -0.13381936 -0.00000001 -0.00000001 0.00000000
|
||
8 0.00000008 -0.00000015 5.32799638 -0.44813390 0.00000058
|
||
9 0.00000014 -0.00000025 0.44813390 5.32799638 -0.00000097
|
||
10 -0.88463453 0.42017827 0.00000003 0.00000004 0.00000000
|
||
11 -0.00000004 0.00000003 -0.96293914 0.08099211 -0.00000015
|
||
12 -0.00000007 0.00000004 -0.08099211 -0.96293914 0.00000026
|
||
13 0.31998786 1.27787448 -0.00000003 -0.00000004 0.00000000
|
||
14 -0.04072392 -0.02555147 -0.00000000 -0.00000000 -0.08476471
|
||
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00017406
|
||
16 -0.00000000 0.00000000 -0.02157537 0.00181469 0.00000000
|
||
17 -0.04072392 -0.02555147 -0.00000000 -0.00000000 0.08476471
|
||
18 -0.00000000 0.00000000 -0.00181469 -0.02157537 -0.00000000
|
||
19 -0.05372821 -0.06089590 -0.00000000 -0.00000000 0.00000000
|
||
20 -0.73068301 -0.81016702 -0.00000001 -0.00000004 0.58458323
|
||
21 0.00000000 0.00000000 0.00000002 0.00000001 -0.00120041
|
||
22 0.00000000 -0.00000001 0.11925221 -0.01003022 -0.00000001
|
||
23 -0.73068301 -0.81016702 -0.00000003 -0.00000000 -0.58458323
|
||
24 0.00000001 -0.00000001 0.01003022 0.11925221 0.00000002
|
||
25 -0.64048532 -0.80959934 -0.00000005 -0.00000007 0.00000000
|
||
26 -0.00000004 0.00000005 -2.08562527 0.17542043 -0.00000022
|
||
27 -0.00000003 0.00000004 -0.07845040 -0.93271998 0.00000017
|
||
28 0.15176695 -0.08875171 -0.00000001 -0.00000001 -0.00414206
|
||
29 -0.00000002 0.00000002 -0.93271998 0.07845040 -0.00000010
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000851
|
||
31 -0.00000002 0.00000003 -0.94722088 0.07967006 -0.00000010
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|
||
22 -0.14774216 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
23 -0.00000001 0.05587809 0.46318239 -3.23332104 -3.80574805
|
||
24 0.26001959 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
25 -0.00000002 0.96640130 4.14988129 -3.30779779 -3.01090602
|
||
26 -1.29743530 0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
27 1.02118006 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
28 -0.00000000 0.41431487 -1.29965963 0.02590470 0.72357027
|
||
29 -0.58023070 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.95532390 0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
32 2.28342804 0.00000006 -0.00000001 -0.00000001 -0.00000000
|
||
33 -0.00000000 0.41431487 -1.29965963 0.02590470 0.72357027
|
||
34 1.68132729 0.00000005 -0.00000000 -0.00000000 -0.00000000
|
||
35 -0.00000003 2.17150750 -0.37915141 -0.00399203 2.57727034
|
||
36 -0.00000011 3.36511370 -0.41053127 -54.50082059 60.28912035
|
||
37 0.00000004 -1.26383885 -1.57052064 26.67416462 -28.77625741
|
||
38 0.00000008 -2.24873157 -0.79268512 31.76672857 -38.09963168
|
||
39 0.00000003 -0.87207761 -0.25516980 15.46839135 -16.75858420
|
||
40 0.33323387 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
41 -0.58647669 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
42 -0.00000001 0.23052076 -1.97231078 0.08338405 1.13839761
|
||
43 -2.41376257 0.00000006 0.00000001 -0.00000001 0.00000000
|
||
44 4.24811406 0.00000010 0.00000001 -0.00000001 0.00000001
|
||
45 -0.00000003 2.68866654 8.67391684 -0.07892645 -3.64965475
|
||
46 0.25610184 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
47 -0.45072778 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
48 0.00000001 -0.48610526 1.70527060 0.05574403 1.71821700
|
||
49 -0.00000001 -0.02882048 -0.26272011 -3.51906038 3.83014211
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.18915192 0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
52 0.00000001 -0.02882048 -0.26272011 -3.51906038 3.83014211
|
||
53 0.33289892 0.00000002 -0.00000000 -0.00000000 0.00000000
|
||
54 0.00000001 -0.54793485 -1.71980481 -3.61448053 3.21208835
|
||
55 -0.00000001 0.05587809 -0.46318239 -3.23332104 3.80574805
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.14774216 0.00000001 0.00000000 0.00000000 0.00000000
|
||
58 -0.00000001 0.05587809 -0.46318239 -3.23332104 3.80574805
|
||
59 0.26001959 0.00000001 0.00000000 0.00000000 0.00000000
|
||
60 -0.00000002 0.96640130 -4.14988129 -3.30779779 3.01090602
|
||
61 1.29743530 -0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
62 -1.02118006 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
63 0.00000000 -0.41431487 -1.29965963 -0.02590470 0.72357027
|
||
64 0.58023070 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.95532390 -0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
67 -2.28342804 -0.00000006 -0.00000001 0.00000001 -0.00000000
|
||
68 0.00000000 -0.41431487 -1.29965963 -0.02590470 0.72357027
|
||
69 -1.68132729 -0.00000005 -0.00000000 0.00000000 -0.00000000
|
||
70 0.00000003 -2.17150750 -0.37915141 0.00399203 2.57727034
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.74128036
|
||
2 -0.29783939
|
||
3 0.18883537
|
||
4 0.29432326
|
||
5 0.38029380
|
||
6 0.38029380
|
||
7 0.62203137
|
||
8 0.66335946
|
||
9 0.66335946
|
||
10 0.99017512
|
||
11 1.03184880
|
||
12 1.18744072
|
||
13 1.61784013
|
||
14 1.61784013
|
||
15 1.79887608
|
||
16 1.83867899
|
||
17 1.83867899
|
||
18 2.01881261
|
||
19 2.01881261
|
||
20 2.18828059
|
||
21 2.18828059
|
||
22 2.34597790
|
||
23 2.34597790
|
||
24 2.41165653
|
||
25 2.87125342
|
||
26 3.05796509
|
||
27 3.05796509
|
||
28 3.11589554
|
||
29 3.18283611
|
||
30 4.22895495
|
||
31 4.30279772
|
||
32 4.30279772
|
||
33 4.45551987
|
||
34 4.56673790
|
||
35 4.56673790
|
||
36 5.57256200
|
||
37 5.57256200
|
||
38 5.77027112
|
||
39 5.77027112
|
||
40 5.78567092
|
||
41 6.21533381
|
||
42 6.21533381
|
||
43 6.26516350
|
||
44 6.26516350
|
||
45 7.26660357
|
||
46 7.26660357
|
||
47 7.37552188
|
||
48 8.00628143
|
||
49 8.00628143
|
||
50 8.11596878
|
||
51 8.11596878
|
||
52 8.20801783
|
||
53 8.20801783
|
||
54 8.36450598
|
||
55 8.36450598
|
||
56 8.67185909
|
||
57 8.89543916
|
||
58 9.25583799
|
||
59 9.25583799
|
||
60 9.42817690
|
||
61 9.61826019
|
||
62 9.64041501
|
||
63 9.64041501
|
||
64 9.95889122
|
||
65 9.97842499
|
||
66 9.97842499
|
||
67 10.63635281
|
||
68 12.72324770
|
||
69 22.44538879
|
||
70 26.05932973
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.04838684
|
||
2 0.15428959
|
||
3 0.26346389
|
||
4 0.45483035
|
||
5 0.45483035
|
||
6 0.46798344
|
||
7 0.71776126
|
||
8 0.72690724
|
||
9 0.72690724
|
||
10 1.04468182
|
||
11 1.11127496
|
||
12 1.28609031
|
||
13 1.69183511
|
||
14 1.69183511
|
||
15 1.88637219
|
||
16 1.88637219
|
||
17 1.90170402
|
||
18 2.09158047
|
||
19 2.09158047
|
||
20 2.24750121
|
||
21 2.24750121
|
||
22 2.38991105
|
||
23 2.38991105
|
||
24 2.48091650
|
||
25 2.92709609
|
||
26 3.09595570
|
||
27 3.09595570
|
||
28 3.18710574
|
||
29 3.25962774
|
||
30 4.28097209
|
||
31 4.35343840
|
||
32 4.35343840
|
||
33 4.51319736
|
||
34 4.61724914
|
||
35 4.61724914
|
||
36 5.61126994
|
||
37 5.61126994
|
||
38 5.80388115
|
||
39 5.80388115
|
||
40 5.82023804
|
||
41 6.26013702
|
||
42 6.26013702
|
||
43 6.29730982
|
||
44 6.29730982
|
||
45 7.29804273
|
||
46 7.29804273
|
||
47 7.42757278
|
||
48 8.05353432
|
||
49 8.05353432
|
||
50 8.15349922
|
||
51 8.15349922
|
||
52 8.25428685
|
||
53 8.25428685
|
||
54 8.40863107
|
||
55 8.40863107
|
||
56 8.71988590
|
||
57 8.93439947
|
||
58 9.29586469
|
||
59 9.29586469
|
||
60 9.48835940
|
||
61 9.68026218
|
||
62 9.68748895
|
||
63 9.68748895
|
||
64 9.98884118
|
||
65 10.02113579
|
||
66 10.02113579
|
||
67 10.68234926
|
||
68 12.76290209
|
||
69 22.45954787
|
||
70 26.07595469
|
||
|
||
Total CPU time for UHF = 1.693 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.268 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 | 0.501698 | 13.651894 |
|
||
| 2 | 0.632476 | 17.210552 |
|
||
| 3 | 0.699422 | 19.032253 |
|
||
| 4 | 0.699422 | 19.032253 |
|
||
| 5 | 0.956312 | 26.022568 |
|
||
| 6 | 0.976792 | 26.579860 |
|
||
| 7 | 0.995498 | 27.088869 |
|
||
| 8 | 0.995498 | 27.088869 |
|
||
| 9 | 1.068443 | 29.073809 |
|
||
| 10 | 1.178842 | 32.077922 |
|
||
| 11 | 1.178842 | 32.077922 |
|
||
| 12 | 1.315644 | 35.800501 |
|
||
| 13 | 1.345597 | 36.615558 |
|
||
| 14 | 1.401067 | 38.124975 |
|
||
| 15 | 1.423158 | 38.726091 |
|
||
| 16 | 1.423158 | 38.726091 |
|
||
| 17 | 1.520180 | 41.366191 |
|
||
| 18 | 1.749827 | 47.615226 |
|
||
| 19 | 1.824800 | 49.655334 |
|
||
| 20 | 1.930657 | 52.535854 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -20.171266 -1.316673| 0.713037 -1.558518| 0.929211 0.961080| -19.508704 -2.814534|
|
||
| 2| -8.104623 4.198434| -0.078290 -0.545897| 0.964408 0.984431| -8.180126 3.661036|
|
||
| 3| 5.138472 7.169218| -0.182593 -0.895542| 0.992836 0.964840| 4.957187 6.305163|
|
||
| 4| 8.008944 12.376564| -0.212580 -0.858902| 0.989733 0.969707| 7.798546 11.543681|
|
||
| 5| 10.348321 12.376564| -0.539705 -0.858902| 0.981258 0.969707| 9.818732 11.543681|
|
||
| 6| 10.348321 12.734478| -0.539705 -1.489891| 0.981258 0.852324| 9.818732 11.464609|
|
||
| 7| 16.926336 19.531279| -0.502079 -0.843036| 0.981649 0.908824| 16.433470 18.765108|
|
||
| 8| 18.050930 19.780153| -0.461272 -0.520874| 0.977886 0.898899| 17.599859 19.311941|
|
||
| 9| 18.050930 19.780153| -0.461272 -0.520874| 0.977886 0.898899| 17.599859 19.311941|
|
||
| 10| 26.944038 28.427240| -0.645802 -0.798949| 0.890441 0.753388| 26.368989 27.825322|
|
||
| 11| 28.078036 30.239332| -0.954984 -1.422965| 0.918682 0.842713| 27.200709 29.040181|
|
||
| 12| 32.311908 34.996300| -0.805371 -2.788218| 0.674433 0.208937| 31.768739 34.413739|
|
||
| 13| 44.023672 46.037178| -1.121525 -1.302332| 0.830126 0.751376| 43.092665 45.058637|
|
||
| 14| 44.023672 46.037178| -1.121525 -1.302332| 0.830126 0.751376| 43.092665 45.058637|
|
||
| 15| 48.949911 51.330802| -1.153152 -0.606621| 0.889479 0.888101| 47.924207 50.792061|
|
||
| 16| 50.033004 51.330802| -0.547177 -0.606621| 0.898246 0.888101| 49.541504 50.792061|
|
||
| 17| 50.033004 51.748002| -0.547177 -1.536938| 0.898246 0.619608| 49.541504 50.795703|
|
||
| 18| 54.934689 56.914804| -1.243187 -1.454181| 0.817601 0.819244| 53.918259 55.723474|
|
||
| 19| 54.934689 56.914804| -1.243187 -1.454181| 0.817601 0.819244| 53.918259 55.723474|
|
||
| 20| 59.546148 61.157623| -0.981986 -1.081292| 0.799728 0.841304| 58.760827 60.247927|
|
||
| 21| 59.546148 61.157623| -0.981986 -1.081292| 0.799728 0.841304| 58.760827 60.247927|
|
||
| 22| 63.837310 65.032792| -0.530285 -0.910830| 0.498502 0.169413| 63.572962 64.878486|
|
||
| 23| 63.837310 65.032792| -0.530285 -0.910830| 0.498502 0.169413| 63.572962 64.878486|
|
||
| 24| 65.624517 67.509177| -1.429035 -1.555898| 0.712516 0.703413| 64.606306 66.414738|
|
||
| 25| 78.130785 79.650342| 2.869273 -3.116318| 0.136225 0.060193| 78.521652 79.462761|
|
||
| 26| 83.211469 84.245246| -2.427722 -2.355239| 0.640307 0.485127| 81.656981 83.102655|
|
||
| 27| 83.211469 84.245246| -2.427722 -2.355239| 0.640307 0.485127| 81.656981 83.102655|
|
||
| 28| 84.787836 86.725565| -1.042263 -0.891509| 0.248399 0.291538| 84.528939 86.465655|
|
||
| 29| 86.609382 88.698989| -3.577040 -0.765985| 0.127759 0.102130| 86.152385 88.620758|
|
||
| 30| 115.075726 116.491184| -1.114225 -0.827681| 0.538172 0.453323| 114.476081 116.115977|
|
||
| 31| 117.085090 118.463093| -0.837313 -0.757821| 0.691722 0.711091| 116.505901 117.924213|
|
||
| 32| 117.085090 118.463093| -0.837313 -0.757821| 0.691722 0.711091| 116.505901 117.924213|
|
||
| 33| 121.240871 122.810355| -0.219859 -0.149428| 0.634885 0.586587| 121.101286 122.722703|
|
||
| 34| 124.267268 125.641749| -1.144383 -0.840605| 0.672052 0.660847| 123.498183 125.086237|
|
||
| 35| 124.267268 125.641749| -1.144383 -0.840605| 0.672052 0.660847| 123.498183 125.086237|
|
||
| 36| 151.637136 152.690432| -2.452992 -2.403577| 0.086156 0.098718| 151.425796 152.453155|
|
||
| 37| 151.637136 152.690432| -2.452992 -2.403577| 0.086156 0.098718| 151.425796 152.453155|
|
||
| 38| 157.017075 157.931650| -0.827253 -0.856272| 0.943068 0.941173| 156.236919 157.125750|
|
||
| 39| 157.017075 157.931650| -0.827253 -0.856272| 0.943068 0.941173| 156.236919 157.125750|
|
||
| 40| 157.436125 158.376744| -0.486895 -0.057360| 0.668463 0.494571| 157.110653 158.348375|
|
||
| 41| 169.127848 170.347005| -1.257373 -1.256633| 0.661704 0.672147| 168.295839 169.502363|
|
||
| 42| 169.127848 170.347005| -1.257373 -1.256633| 0.661704 0.672147| 168.295839 169.502363|
|
||
| 43| 170.483782 171.358528| -1.505132 -1.500706| 0.332520 0.556022| 169.983297 170.524103|
|
||
| 44| 170.483782 171.358528| -1.505132 -1.500706| 0.332520 0.556022| 169.983297 170.524103|
|
||
| 45| 197.734355 198.589858| -1.123839 -1.026029| 0.656982 0.652268| 196.996013 197.920612|
|
||
| 46| 197.734355 198.589858| -1.123839 -1.026029| 0.656982 0.652268| 196.996013 197.920612|
|
||
| 47| 200.698173 202.114550| -1.211119 -1.933835| 0.239347 0.175998| 200.408295 201.774200|
|
||
| 48| 217.862014 219.147831| -2.599299 -2.724264| 0.779870 0.765046| 215.834898 217.063643|
|
||
| 49| 217.862014 219.147831| -2.599299 -2.724264| 0.779870 0.765046| 215.834898 217.063643|
|
||
| 50| 220.846759 221.868015| -2.132688 -1.837194| 0.213310 0.251515| 220.391837 221.405932|
|
||
| 51| 220.846759 221.868015| -2.132688 -1.837194| 0.213310 0.251515| 220.391837 221.405932|
|
||
| 52| 223.351542 224.610586| -2.429473 -2.633068| 0.533570 0.506183| 222.055246 223.277771|
|
||
| 53| 223.351542 224.610586| -2.429473 -2.633068| 0.533570 0.506183| 222.055246 223.277771|
|
||
| 54| 227.609801 228.810506| -2.563457 -2.151915| 0.279375 0.401994| 226.893636 227.945450|
|
||
| 55| 227.609801 228.810506| -2.563457 -2.151915| 0.279375 0.401994| 226.893636 227.945450|
|
||
| 56| 235.973305 237.280181| -1.305638 -1.316845| 0.682462 0.692800| 235.082257 236.367871|
|
||
| 57| 242.057229 243.117393| -1.567132 -1.748485| 0.808226 0.575446| 240.790632 242.111233|
|
||
| 58| 251.864180 252.953362| -2.217946 -2.213122| 0.754138 0.763749| 250.191543 251.263093|
|
||
| 59| 251.864180 252.953362| -2.217946 -2.213122| 0.754138 0.763749| 250.191543 251.263093|
|
||
| 60| 256.553761 258.191410| -3.168953 -3.073473| 0.383518 0.298501| 255.338409 257.273976|
|
||
| 61| 261.726191 263.413351| -3.241626 -3.973639| 0.603730 0.403212| 259.769122 261.811132|
|
||
| 62| 262.329054 263.610001| -2.566834 -2.447181| 0.326300 0.466424| 261.491495 262.468579|
|
||
| 63| 262.329054 263.610001| -2.566834 -2.447181| 0.326300 0.466424| 261.491495 262.468579|
|
||
| 64| 270.995233 271.810213| -6.998064 -3.172795| 0.025603 0.073249| 270.816064 271.577809|
|
||
| 65| 271.526774 272.688994| -1.688742 -1.664999| 0.702526 0.639827| 270.340389 271.623683|
|
||
| 66| 271.526774 272.688994| -1.688742 -1.664999| 0.702526 0.639827| 270.340389 271.623683|
|
||
| 67| 289.429902 290.681529| 6.368191 -9.792305| 0.034265 0.051104| 289.648109 290.181106|
|
||
| 68| 346.217205 347.296255| -0.402792 -0.974084| 0.134365 0.287684| 346.163084 347.016027|
|
||
| 69| 610.770139 611.155427| -1.055719 -1.054050| 0.955635 0.956502| 609.761256 610.147227|
|
||
| 70| 709.110481 709.562869| -0.300653 -0.326461| 0.677193 0.683263| 708.906880 709.339810|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -2.814534 eV
|
||
UG0W0 HOMO-LUMO gap : -2.814534 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.921746 au
|
||
RPA@UG0W0 correlation energy: -0.031326 au
|
||
GM@UG0W0 total energy : -0.949678 au
|
||
GM@UG0W0 correlation energy: -0.059257 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.219722 | -5.978950 |
|
||
| 2 | 0.025823 | 0.702683 |
|
||
| 3 | 0.188498 | 5.129295 |
|
||
| 4 | 0.245792 | 6.688344 |
|
||
| 5 | 0.375264 | 10.211463 |
|
||
| 6 | 0.375264 | 10.211463 |
|
||
| 7 | 0.397386 | 10.813413 |
|
||
| 8 | 0.503071 | 13.689250 |
|
||
| 9 | 0.641234 | 17.448857 |
|
||
| 10 | 0.641234 | 17.448857 |
|
||
| 11 | 0.643644 | 17.514452 |
|
||
| 12 | 0.655309 | 17.831859 |
|
||
| 13 | 0.780726 | 21.244637 |
|
||
| 14 | 0.780726 | 21.244637 |
|
||
| 15 | 0.789374 | 21.479956 |
|
||
| 16 | 0.959565 | 26.111085 |
|
||
| 17 | 1.018212 | 27.706946 |
|
||
| 18 | 1.079162 | 29.365501 |
|
||
| 19 | 1.079162 | 29.365501 |
|
||
| 20 | 1.083317 | 29.478569 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -5.978950 eV f = 0.0000 <S**2> = 0.0236
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.103982
|
||
2A -> 1B = 0.969964
|
||
2A -> 3B = -0.191961
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.702683 eV f = 0.0000 <S**2> = 1.9959
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.681754
|
||
1A -> 3B = -0.189362
|
||
2A -> 2B = 0.601002
|
||
2A -> 6B = 0.361046
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 5.129295 eV f = 0.0000 <S**2> = 0.1780
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.621879
|
||
1A -> 3B = 0.194936
|
||
2A -> 2B = 0.751816
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 6.688344 eV f = 0.0000 <S**2> = 0.9826
|
||
-------------------------------------------------------------
|
||
2A -> 1B = 0.203827
|
||
2A -> 3B = 0.969570
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 10.211463 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = 0.993488
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 10.211463 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 5B = 0.993488
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 10.813413 eV f = 0.0000 <S**2> = 0.8524
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.288346
|
||
2A -> 2B = -0.258942
|
||
2A -> 6B = 0.912273
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 13.689250 eV f = 0.0000 <S**2> = 0.1716
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.835287
|
||
1A -> 6B = -0.380297
|
||
2A -> 1B = 0.120934
|
||
2A -> 7B = 0.370044
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.448857 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.481314
|
||
2A -> 8B = -0.150414
|
||
2A -> 9B = 0.858266
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.448857 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.481314
|
||
2A -> 8B = 0.858266
|
||
2A -> 9B = 0.150414
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.514452 eV f = 0.0000 <S**2> = 0.9966
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.250730
|
||
1A -> 3B = -0.941664
|
||
1A -> 11B = -0.111202
|
||
2A -> 6B = -0.148849
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.831859 eV f = 0.0000 <S**2> = 0.8774
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.378391
|
||
2A -> 7B = 0.917823
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.244637 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.865827
|
||
2A -> 8B = 0.101992
|
||
2A -> 9B = -0.477371
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.244637 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.865827
|
||
2A -> 8B = -0.477371
|
||
2A -> 9B = -0.101992
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.479956 eV f = 0.0000 <S**2> = 0.9574
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.388343
|
||
1A -> 6B = 0.893423
|
||
1A -> 12B = 0.115944
|
||
2A -> 3B = 0.108962
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 26.111085 eV f = 0.0000 <S**2> = 0.9900
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.505046
|
||
2A -> 10B = 0.852201
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 27.706946 eV f = 0.0000 <S**2> = 0.9932
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.110585
|
||
1A -> 12B = -0.101920
|
||
2A -> 11B = 0.984099
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 29.365501 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.170258
|
||
1A -> 9B = 0.978703
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 29.365501 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.978703
|
||
1A -> 9B = 0.170258
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 29.478569 eV f = 0.0000 <S**2> = 0.9965
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.851496
|
||
2A -> 10B = -0.508334
|
||
|
||
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 = -0.8904205149
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.482 seconds
|
||
|
||
Total CPU time for QuAcK = 18.610 seconds
|
||
|