2733 lines
198 KiB
Plaintext
2733 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000091 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.439368 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 1
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Number of spin-down electron 1
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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 3.7794522509
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------------------
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Nuclear repulsion energy = 0.2645886053
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
|
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Number of shells 20
|
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------------------
|
||
|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.134 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9032062011 | -0.4777538339 | 1.000000 |
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||
| 2 | -0.9353804096 | -0.4450966869 | 0.034323 |
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||
| 3 | -0.9490876641 | -0.4563026301 | 0.041959 |
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||
| 4 | -0.9674323926 | -0.4885023928 | 0.045783 |
|
||
| 5 | -0.9854411130 | -0.5284638077 | 0.039382 |
|
||
| 6 | -0.9967745983 | -0.5624169250 | 0.027193 |
|
||
| 7 | -1.0017328602 | -0.5849843503 | 0.016229 |
|
||
| 8 | -1.0034518958 | -0.5981388579 | 0.008954 |
|
||
| 9 | -1.0039758967 | -0.6053476717 | 0.004756 |
|
||
| 10 | -1.0041252870 | -0.6091857626 | 0.002482 |
|
||
| 11 | -1.0041664474 | -0.6112000373 | 0.001286 |
|
||
| 12 | -1.0041775920 | -0.6122490763 | 0.000664 |
|
||
| 13 | -1.0041805827 | -0.6127930875 | 0.000342 |
|
||
| 14 | -1.0041813816 | -0.6130745131 | 0.000176 |
|
||
| 15 | -1.0041815945 | -0.6132198937 | 0.000091 |
|
||
| 16 | -1.0041816512 | -0.6132949339 | 0.000047 |
|
||
| 17 | -1.0041816663 | -0.6133336484 | 0.000024 |
|
||
| 18 | -1.0041816703 | -0.6133536163 | 0.000012 |
|
||
| 19 | -1.0041816713 | -0.6133639135 | 0.000006 |
|
||
| 20 | -1.0041816716 | -0.6133692232 | 0.000003 |
|
||
| 21 | -1.0041816717 | -0.6133719609 | 0.000002 |
|
||
| 22 | -1.0041816717 | -0.6133733724 | 0.000001 |
|
||
| 23 | -1.0041816717 | -0.6133741002 | 0.000000 |
|
||
| 24 | -1.0041816717 | -0.6133744755 | 0.000000 |
|
||
| 25 | -1.0041816717 | -0.6133746689 | 0.000000 |
|
||
| 26 | -1.0041816717 | -0.6133747687 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.5401597592 au
|
||
One-electron a energy: -0.7700798796 au
|
||
One-electron b energy: -0.7700798796 au
|
||
Kinetic energy: 0.9752856947 au
|
||
Kinetic a energy: 0.4876428474 au
|
||
Kinetic b energy: 0.4876428474 au
|
||
Potential energy: -2.5154454539 au
|
||
Potential a energy: -1.2577227269 au
|
||
Potential b energy: -1.2577227269 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2713894821 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.2713894821 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8847642508 au
|
||
Hartree aa energy: 0.3066873843 au
|
||
Hartree ab energy: 0.2713894821 au
|
||
Hartree bb energy: 0.3066873843 au
|
||
Exchange energy: -0.6133747687 au
|
||
Exchange a energy: -0.3066873843 au
|
||
Exchange b energy: -0.3066873843 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2687702771 au
|
||
Nuclear repulsion: 0.2645886053 au
|
||
UHF energy: -1.0041816717 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.570056 eV
|
||
UHF LUMO a energy: 1.581073 eV
|
||
UHF HOMOa-LUMOa gap: 15.151129 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.570056 eV
|
||
UHF LUMO b energy: 1.581073 eV
|
||
UHF HOMOb-LUMOb gap : 15.151129 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.147507
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.902946
|
||
-------------------------------------------------
|
||
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 -0.99750095 0.20240780 -0.10946325 0.11526544 0.00000000
|
||
2 0.00669421 0.00877941 -0.24817235 -0.05709062 0.00000000
|
||
3 0.00606334 -0.00313344 2.63450601 0.41550936 0.00000000
|
||
4 0.00130328 0.27112838 -2.18454319 -0.82508364 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.58395516
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01189762
|
||
7 -0.00055089 0.00644652 0.04816621 -0.14597037 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -2.10545699
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.04289702
|
||
10 0.00175935 -0.03309600 -0.16435808 0.52294641 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 1.18465900
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02413649
|
||
13 -0.00391511 -0.01432332 0.09148448 -0.29077059 0.00000000
|
||
14 -0.00079514 -0.00035006 -0.02444298 -0.00096797 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00005665
|
||
17 -0.00079514 -0.00035006 -0.02444298 -0.00096797 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000115
|
||
19 -0.00064525 0.00044106 -0.02080672 -0.00511605 0.00000000
|
||
20 -0.00038595 0.00327231 -0.27108349 -0.04323657 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00277353
|
||
23 -0.00038595 0.00327231 -0.27108349 -0.04323657 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00005651
|
||
25 -0.00143653 -0.00274456 -0.28919389 -0.02563042 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.85134407
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00775713
|
||
28 -0.00025901 0.00584379 0.03194541 -0.09806683 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.38073264
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.37918830
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.01734546
|
||
33 -0.00025901 0.00584379 0.03194541 -0.09806683 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00772566
|
||
35 -0.00076042 0.01077523 0.06668636 -0.20907701 0.00000000
|
||
36 -0.08912789 -0.74509053 -0.04266693 -0.02068079 0.00000000
|
||
37 0.00810538 -0.02232833 -0.02778054 0.36080842 0.00000000
|
||
38 0.02415558 0.77822220 0.39555843 -2.96878185 0.00000000
|
||
39 0.01485498 -0.97989205 0.22394992 2.15275818 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.40427308
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00823674
|
||
42 0.00059612 0.00748284 -0.10305266 0.04095390 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.46898202
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.02992935
|
||
45 0.00163825 -0.02978808 0.37333646 -0.14100413 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.75701643
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.01542361
|
||
48 0.00683162 0.01538456 -0.18085547 0.06189500 0.00000000
|
||
49 -0.00040777 -0.00880168 -0.00569644 0.02508740 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00052734
|
||
52 -0.00040777 -0.00880168 -0.00569644 0.02508740 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00001074
|
||
54 -0.00037969 -0.00814833 -0.00155986 0.02151318 0.00000000
|
||
55 -0.00036328 -0.07714596 -0.03952735 0.31266184 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00616956
|
||
58 -0.00036328 -0.07714596 -0.03952735 0.31266184 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012570
|
||
60 -0.00201444 -0.08013869 -0.05962525 0.33197649 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.59258001
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00539937
|
||
63 -0.00005198 0.00506194 -0.07045233 0.02693362 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.26500984
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.26281035
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.01207335
|
||
68 -0.00005198 0.00506194 -0.07045233 0.02693362 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00535455
|
||
70 0.00004792 0.01159811 -0.14780532 0.05647050 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00709416 0.00000000 0.00000000 0.41610033
|
||
2 0.00000000 -0.05423601 0.00000000 0.00000000 0.08498555
|
||
3 0.00000000 0.51581054 0.00000000 0.00000000 -0.74101305
|
||
4 0.00000000 -0.25703115 0.00000000 0.00000000 0.88176730
|
||
5 0.01189762 0.00000000 0.40477638 0.12092709 0.00000000
|
||
6 -0.58395516 0.00000000 0.12092709 -0.40477638 0.00000000
|
||
7 0.00000000 -0.48105804 0.00000000 0.00000000 0.63102610
|
||
8 -0.04289702 0.00000000 -1.46363019 -0.43726007 0.00000000
|
||
9 2.10545699 0.00000000 -0.43726007 1.46363019 0.00000000
|
||
10 0.00000000 1.71838037 0.00000000 0.00000000 -2.32093544
|
||
11 0.02413649 0.00000000 0.89232610 0.26658276 0.00000000
|
||
12 -1.18465900 0.00000000 0.26658276 -0.89232610 0.00000000
|
||
13 0.00000000 -0.98996758 0.00000000 0.00000000 1.66330637
|
||
14 0.00000000 -0.00193500 0.00000000 0.00000000 0.00782211
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000115 0.00000000 0.00241542 0.00072161 0.00000000
|
||
17 0.00000000 -0.00193500 0.00000000 0.00000000 0.00782211
|
||
18 -0.00005665 0.00000000 0.00072161 -0.00241542 0.00000000
|
||
19 0.00000000 -0.01179084 0.00000000 0.00000000 0.00290844
|
||
20 0.00000000 -0.06696517 0.00000000 0.00000000 0.08383074
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00005651 0.00000000 -0.01731374 -0.00517249 0.00000000
|
||
23 0.00000000 -0.06696517 0.00000000 0.00000000 0.08383074
|
||
24 -0.00277353 0.00000000 -0.00517249 0.01731374 0.00000000
|
||
25 0.00000000 -0.00926855 0.00000000 0.00000000 0.09921058
|
||
26 0.01734546 0.00000000 0.58497723 0.17476217 0.00000000
|
||
27 -0.38073264 0.00000000 0.07815602 -0.26160977 0.00000000
|
||
28 0.00000000 -0.31374572 0.00000000 0.00000000 0.39929827
|
||
29 0.00775713 0.00000000 0.26160977 0.07815602 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00772566 0.00000000 0.26345965 0.07870867 0.00000000
|
||
32 -0.85134407 0.00000000 0.17476217 -0.58497723 0.00000000
|
||
33 0.00000000 -0.31374572 0.00000000 0.00000000 0.39929827
|
||
34 -0.37918830 0.00000000 0.07870867 -0.26345965 0.00000000
|
||
35 0.00000000 -0.68936130 0.00000000 0.00000000 0.91847830
|
||
36 0.00000000 0.07896239 0.00000000 0.00000000 -0.26874288
|
||
37 0.00000000 -0.11878415 0.00000000 0.00000000 -0.01630009
|
||
38 0.00000000 0.86520842 0.00000000 0.00000000 0.38865559
|
||
39 0.00000000 -0.36699280 0.00000000 0.00000000 -0.84059476
|
||
40 0.00823674 0.00000000 -0.64365237 -0.19229139 0.00000000
|
||
41 -0.40427308 0.00000000 -0.19229139 0.64365237 0.00000000
|
||
42 0.00000000 0.42990105 0.00000000 0.00000000 0.74635002
|
||
43 -0.02992935 0.00000000 2.34600628 0.70087025 0.00000000
|
||
44 1.46898202 0.00000000 0.70087025 -2.34600628 0.00000000
|
||
45 0.00000000 -1.54635296 0.00000000 0.00000000 -2.75281974
|
||
46 0.01542361 0.00000000 -1.30552377 -0.39002571 0.00000000
|
||
47 -0.75701643 0.00000000 -0.39002571 1.30552377 0.00000000
|
||
48 0.00000000 0.79852013 0.00000000 0.00000000 1.83135073
|
||
49 0.00000000 -0.00392902 0.00000000 0.00000000 -0.00446902
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00001074 0.00000000 0.00170688 0.00050993 0.00000000
|
||
52 0.00000000 -0.00392902 0.00000000 0.00000000 -0.00446902
|
||
53 -0.00052734 0.00000000 0.00050993 -0.00170688 0.00000000
|
||
54 0.00000000 -0.01433125 0.00000000 0.00000000 -0.00161475
|
||
55 0.00000000 -0.10575903 0.00000000 0.00000000 -0.03806474
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00012570 0.00000000 -0.01106846 -0.00330671 0.00000000
|
||
58 0.00000000 -0.10575903 0.00000000 0.00000000 -0.03806474
|
||
59 0.00616956 0.00000000 -0.00330671 0.01106846 0.00000000
|
||
60 0.00000000 -0.04677949 0.00000000 0.00000000 -0.04738606
|
||
61 0.01207335 0.00000000 -0.93573413 -0.27955092 0.00000000
|
||
62 -0.26500984 0.00000000 -0.12501897 0.41847303 0.00000000
|
||
63 0.00000000 0.28259544 0.00000000 0.00000000 0.47612206
|
||
64 0.00539937 0.00000000 -0.41847303 -0.12501897 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00535455 0.00000000 -0.41979135 -0.12541282 0.00000000
|
||
67 -0.59258001 0.00000000 -0.27955092 0.93573413 0.00000000
|
||
68 0.00000000 0.28259544 0.00000000 0.00000000 0.47612206
|
||
69 -0.26281035 0.00000000 -0.12541282 0.41979135 0.00000000
|
||
70 0.00000000 0.61673824 0.00000000 0.00000000 1.08555847
|
||
11 12 13 14 15
|
||
1 -2.77605372 0.69078998 -0.33184424 0.00000000 0.00000000
|
||
2 -1.29950112 0.51276557 -0.04869312 0.00000000 0.00000000
|
||
3 6.58740033 -2.19672272 0.75891155 0.00000000 0.00000000
|
||
4 -0.62143762 0.38622165 -0.03965388 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 2.00103330 -0.54070990
|
||
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62 2.05343619 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.42980321 1.96379953 -0.08191299 -0.19698786
|
||
64 -0.17772555 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.17759568 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 4.59162292 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.42980321 1.96379953 -0.08191299 -0.19698786
|
||
69 2.05193565 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.31260503 4.15101578 -0.07542143 -0.32543545
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.08912789 0.74509053 0.04266693 -0.02068079 0.00000000
|
||
2 -0.00810538 0.02232833 0.02778054 0.36080842 0.00000000
|
||
3 -0.02415558 -0.77822220 -0.39555843 -2.96878185 0.00000000
|
||
4 -0.01485498 0.97989205 -0.22394992 2.15275818 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.40352201
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02597213
|
||
7 0.00059612 0.00748284 -0.10305266 -0.04095390 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.46625292
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.09437331
|
||
10 0.00163825 -0.02978808 0.37333646 0.14100413 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.75561003
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04863378
|
||
13 0.00683162 0.01538456 -0.18085547 -0.06189500 0.00000000
|
||
14 0.00040777 0.00880168 0.00569644 0.02508740 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00052636
|
||
17 0.00040777 0.00880168 0.00569644 0.02508740 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00003388
|
||
19 0.00037969 0.00814833 0.00155986 0.02151318 0.00000000
|
||
20 0.00036328 0.07714596 0.03952735 0.31266184 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00615809
|
||
23 0.00036328 0.07714596 0.03952735 0.31266184 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039636
|
||
25 0.00201444 0.08013869 0.05962525 0.33197649 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.59147910
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.01702530
|
||
28 -0.00005198 0.00506194 -0.07045233 -0.02693362 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26451750
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.26232209
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.03806972
|
||
33 -0.00005198 0.00506194 -0.07045233 -0.02693362 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01688399
|
||
35 0.00004792 0.01159811 -0.14780532 -0.05647050 0.00000000
|
||
36 0.99750095 -0.20240780 0.10946325 0.11526544 0.00000000
|
||
37 -0.00669421 -0.00877941 0.24817235 -0.05709062 0.00000000
|
||
38 -0.00606334 0.00313344 -2.63450601 0.41550936 0.00000000
|
||
39 -0.00130328 -0.27112838 2.18454319 -0.82508364 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.58287028
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03751563
|
||
42 -0.00055089 0.00644652 0.04816621 0.14597037 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 2.10154543
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.13526302
|
||
45 0.00175935 -0.03309600 -0.16435808 -0.52294641 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -1.18245812
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.07610725
|
||
48 -0.00391511 -0.01432332 0.09148448 0.29077059 0.00000000
|
||
49 0.00079514 0.00035006 0.02444298 -0.00096797 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00005654
|
||
52 0.00079514 0.00035006 0.02444298 -0.00096797 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000364
|
||
54 0.00064525 -0.00044106 0.02080672 -0.00511605 0.00000000
|
||
55 0.00038595 -0.00327231 0.27108349 -0.04323657 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00276838
|
||
58 0.00038595 -0.00327231 0.27108349 -0.04323657 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00017818
|
||
60 0.00143653 0.00274456 0.28919389 -0.02563042 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.84976242
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02445979
|
||
63 -0.00025901 0.00584379 0.03194541 0.09806683 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.38002531
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.37848384
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.05469376
|
||
68 -0.00025901 0.00584379 0.03194541 0.09806683 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02436058
|
||
70 -0.00076042 0.01077523 0.06668636 0.20907701 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.07896239 0.00000000 0.00000000 0.26874288
|
||
2 0.00000000 0.11878415 0.00000000 0.00000000 0.01630009
|
||
3 0.00000000 -0.86520842 0.00000000 0.00000000 -0.38865559
|
||
4 0.00000000 0.36699280 0.00000000 0.00000000 0.84059476
|
||
5 0.02597213 0.00000000 0.30077044 0.60066754 0.00000000
|
||
6 -0.40352201 0.00000000 0.60066754 -0.30077044 0.00000000
|
||
7 0.00000000 0.42990105 0.00000000 0.00000000 0.74635002
|
||
8 -0.09437331 0.00000000 -1.09625844 -2.18933369 0.00000000
|
||
9 1.46625292 0.00000000 -2.18933369 1.09625844 0.00000000
|
||
10 0.00000000 -1.54635296 0.00000000 0.00000000 -2.75281974
|
||
11 0.04863378 0.00000000 0.61005440 1.21833739 0.00000000
|
||
12 -0.75561003 0.00000000 1.21833739 -0.61005440 0.00000000
|
||
13 0.00000000 0.79852013 0.00000000 0.00000000 1.83135073
|
||
14 0.00000000 0.00392902 0.00000000 0.00000000 0.00446902
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00003388 0.00000000 0.00079760 0.00159289 0.00000000
|
||
17 0.00000000 0.00392902 0.00000000 0.00000000 0.00446902
|
||
18 0.00052636 0.00000000 0.00159289 -0.00079760 0.00000000
|
||
19 0.00000000 0.01433125 0.00000000 0.00000000 0.00161475
|
||
20 0.00000000 0.10575903 0.00000000 0.00000000 0.03806474
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00039636 0.00000000 -0.00517215 -0.01032928 0.00000000
|
||
23 0.00000000 0.10575903 0.00000000 0.00000000 0.03806474
|
||
24 -0.00615809 0.00000000 -0.01032928 0.00517215 0.00000000
|
||
25 0.00000000 0.04677949 0.00000000 0.00000000 0.04738606
|
||
26 0.03806972 0.00000000 0.43725648 0.87324330 0.00000000
|
||
27 -0.26451750 0.00000000 0.39052628 -0.19554704 0.00000000
|
||
28 0.00000000 0.28259544 0.00000000 0.00000000 0.47612206
|
||
29 0.01702530 0.00000000 0.19554704 0.39052628 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.01688399 0.00000000 0.19616307 0.39175655 0.00000000
|
||
32 -0.59147910 0.00000000 0.87324330 -0.43725648 0.00000000
|
||
33 0.00000000 0.28259544 0.00000000 0.00000000 0.47612206
|
||
34 -0.26232209 0.00000000 0.39175655 -0.19616307 0.00000000
|
||
35 0.00000000 0.61673824 0.00000000 0.00000000 1.08555847
|
||
36 0.00000000 -0.00709416 0.00000000 0.00000000 -0.41610033
|
||
37 0.00000000 0.05423601 0.00000000 0.00000000 -0.08498555
|
||
38 0.00000000 -0.51581054 0.00000000 0.00000000 0.74101305
|
||
39 0.00000000 0.25703115 0.00000000 0.00000000 -0.88176730
|
||
40 0.03751563 0.00000000 -0.18914677 -0.37774433 0.00000000
|
||
41 -0.58287028 0.00000000 -0.37774433 0.18914677 0.00000000
|
||
42 0.00000000 -0.48105804 0.00000000 0.00000000 0.63102610
|
||
43 -0.13526302 0.00000000 0.68393549 1.36588504 0.00000000
|
||
44 2.10154543 0.00000000 1.36588504 -0.68393549 0.00000000
|
||
45 0.00000000 1.71838037 0.00000000 0.00000000 -2.32093544
|
||
46 0.07610725 0.00000000 -0.41697246 -0.83273418 0.00000000
|
||
47 -1.18245812 0.00000000 -0.83273418 0.41697246 0.00000000
|
||
48 0.00000000 -0.98996758 0.00000000 0.00000000 1.66330637
|
||
49 0.00000000 0.00193500 0.00000000 0.00000000 -0.00782211
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000364 0.00000000 0.00112869 0.00225411 0.00000000
|
||
52 0.00000000 0.00193500 0.00000000 0.00000000 -0.00782211
|
||
53 0.00005654 0.00000000 0.00225411 -0.00112869 0.00000000
|
||
54 0.00000000 0.01179084 0.00000000 0.00000000 -0.00290844
|
||
55 0.00000000 0.06696517 0.00000000 0.00000000 -0.08383074
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00017818 0.00000000 -0.00809049 -0.01615748 0.00000000
|
||
58 0.00000000 0.06696517 0.00000000 0.00000000 -0.08383074
|
||
59 0.00276838 0.00000000 -0.01615748 0.00809049 0.00000000
|
||
60 0.00000000 0.00926855 0.00000000 0.00000000 -0.09921058
|
||
61 0.05469376 0.00000000 -0.27335231 -0.54591088 0.00000000
|
||
62 -0.38002531 0.00000000 -0.24413877 0.12224687 0.00000000
|
||
63 0.00000000 -0.31374572 0.00000000 0.00000000 0.39929827
|
||
64 0.02445979 0.00000000 -0.12224687 -0.24413877 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.02436058 0.00000000 -0.12311129 -0.24586511 0.00000000
|
||
67 -0.84976242 0.00000000 -0.54591088 0.27335231 0.00000000
|
||
68 0.00000000 -0.31374572 0.00000000 0.00000000 0.39929827
|
||
69 -0.37848384 0.00000000 -0.24586511 0.12311129 0.00000000
|
||
70 0.00000000 -0.68936130 0.00000000 0.00000000 0.91847830
|
||
11 12 13 14 15
|
||
1 -0.87063736 2.83443438 0.39244924 0.00000000 0.00000000
|
||
2 -0.21155408 1.35990685 0.07397824 0.00000000 0.00000000
|
||
3 1.43792477 -6.73079711 -0.90769664 0.00000000 0.00000000
|
||
4 0.04025963 0.63873385 0.12447233 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.66159195 0.08179201
|
||
6 0.00000000 0.00000000 0.00000000 -0.08179201 -0.66159195
|
||
7 -0.17375083 -0.12854270 -1.33379844 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 2.48952463 -0.30777765
|
||
9 0.00000000 0.00000000 0.00000000 0.30777765 2.48952463
|
||
10 0.67048559 0.49004360 4.92522405 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.35021038 0.04329619
|
||
12 0.00000000 0.00000000 0.00000000 -0.04329619 -0.35021038
|
||
13 -0.44207890 -0.35914473 -0.86732981 0.00000000 0.00000000
|
||
14 -0.02046558 0.05969899 0.04451455 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.02112820 -0.00261206
|
||
17 -0.02046558 0.05969899 0.04451455 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00261206 0.02112820
|
||
19 -0.01117014 0.05794462 -0.05886522 0.00000000 0.00000000
|
||
20 -0.21220520 0.99158185 -0.04123128 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.15149999 0.01872980
|
||
23 -0.21220520 0.99158185 -0.04123128 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.01872980 -0.15149999
|
||
25 -0.25024358 1.01179653 0.66669416 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.98555266 0.12184297
|
||
27 0.00000000 0.00000000 0.00000000 -0.05448983 -0.44075255
|
||
28 -0.10314791 -0.07767230 -0.89787353 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.44075255 0.05448983
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.43546463 0.05383609
|
||
32 0.00000000 0.00000000 0.00000000 -0.12184297 -0.98555266
|
||
33 -0.10314791 -0.07767230 -0.89787353 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.05383609 -0.43546463
|
||
35 -0.25983457 -0.18858696 -1.93478554 0.00000000 0.00000000
|
||
36 -2.77605372 -0.69078998 0.33184424 0.00000000 0.00000000
|
||
37 -1.29950112 -0.51276557 0.04869312 0.00000000 0.00000000
|
||
38 6.58740033 2.19672272 -0.75891155 0.00000000 0.00000000
|
||
39 -0.62143762 -0.38622165 0.03965388 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -2.05713920 0.25432223
|
||
41 0.00000000 0.00000000 0.00000000 -0.25432223 -2.05713920
|
||
42 -0.05674765 -0.20486203 1.51318832 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 7.81369980 -0.96600055
|
||
44 0.00000000 0.00000000 0.00000000 0.96600055 7.81369980
|
||
45 0.20471423 0.79323531 -5.63453922 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -1.46666327 0.18132224
|
||
47 0.00000000 0.00000000 0.00000000 -0.18132224 -1.46666327
|
||
48 -0.17539455 -0.50751645 1.07733987 0.00000000 0.00000000
|
||
49 -0.05941232 -0.01257770 0.04346058 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.01075440 0.00132956
|
||
52 -0.05941232 -0.01257770 0.04346058 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00132956 -0.01075440
|
||
54 -0.05285603 -0.01840493 -0.05984284 0.00000000 0.00000000
|
||
55 -0.92942705 -0.31002436 -0.06823567 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.07787826 -0.00962802
|
||
58 -0.92942705 -0.31002436 -0.06823567 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00962802 0.07787826
|
||
60 -0.96979864 -0.29985829 0.65897285 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.04075863 0.37592620
|
||
62 0.00000000 0.00000000 0.00000000 -0.16811931 -1.35986860
|
||
63 -0.03642181 -0.12212130 1.01417487 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.35986860 0.16811931
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.35961679 0.16808818
|
||
67 0.00000000 0.00000000 0.00000000 -0.37592620 -3.04075863
|
||
68 -0.03642181 -0.12212130 1.01417487 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.16808818 -1.35961679
|
||
70 -0.07993912 -0.30556608 2.20126772 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.16659262
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.00635483
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.20986525
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.50761703
|
||
5 1.87673569 0.18321661 1.00382674 0.38773906 0.00000000
|
||
6 0.18321661 -1.87673569 0.38773906 -1.00382674 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.57810087
|
||
8 -7.10649821 -0.69377298 -3.78027598 -1.46017297 0.00000000
|
||
9 -0.69377298 7.10649821 -1.46017297 3.78027598 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 6.06270297
|
||
11 1.33813239 0.13063538 0.76439905 0.29525750 0.00000000
|
||
12 0.13063538 -1.33813239 0.29525750 -0.76439905 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.66281050
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00259070
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.02522397 -0.00246249 0.09416825 0.03637352 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00259070
|
||
18 -0.00246249 0.02522397 0.03637352 -0.09416825 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00881785
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06468919
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.16115880 0.01573315 -0.63083889 -0.24366842 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06468919
|
||
24 0.01573315 -0.16115880 -0.24366842 0.63083889 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03511458
|
||
26 2.76229626 0.26966960 1.48866134 0.57501174 0.00000000
|
||
27 0.12059991 -1.23533644 0.25715307 -0.66574959 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -1.01733331
|
||
29 1.23533644 0.12059991 0.66574959 0.25715307 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.24498469 0.12154182 0.65112571 0.25150443 0.00000000
|
||
32 0.26966960 -2.76229626 0.57501174 -1.48866134 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -1.01733331
|
||
34 0.12154182 -1.24498469 0.25150443 -0.65112571 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -2.33099336
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.22047410
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00607765
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.42830735
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.55017924
|
||
40 -0.83717904 -0.08172973 0.14987526 0.05789096 0.00000000
|
||
41 -0.08172973 0.83717904 0.05789096 -0.14987526 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -1.68218164
|
||
43 3.18816120 0.31124473 -0.54693562 -0.21125987 0.00000000
|
||
44 0.31124473 -3.18816120 -0.21125987 0.54693562 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 6.51851186
|
||
46 -0.72136084 -0.07042296 0.10913399 0.04215420 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -1.37262937
|
||
46 0.00000000 0.00000000 -0.11863217 0.00480343 0.00000000
|
||
47 0.00000000 0.00000000 0.00480343 0.11863217 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.63418667
|
||
49 -0.00097116 0.39548012 0.00000000 0.00000000 -0.44902431
|
||
50 -0.45666111 -0.00112140 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.81477182 0.03299019 0.00000000
|
||
52 0.00097116 -0.39548012 0.00000000 0.00000000 -0.44902431
|
||
53 0.00000000 0.00000000 0.03299019 0.81477182 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.89412355
|
||
55 0.00048758 -0.19855369 0.00000000 0.00000000 0.52339455
|
||
56 0.22927005 0.00056301 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.45165768 -0.01828766 0.00000000
|
||
58 -0.00048758 0.19855369 0.00000000 0.00000000 0.52339455
|
||
59 0.00000000 0.00000000 -0.01828766 -0.45165768 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.52503506
|
||
61 0.00000000 0.00000000 -0.11442404 0.00463304 0.00000000
|
||
62 0.00000000 0.00000000 0.00207196 0.05117199 0.00000000
|
||
63 -0.00001962 0.00799023 0.00000000 0.00000000 0.18425268
|
||
64 0.00000000 0.00000000 -0.05117199 0.00207196 0.00000000
|
||
65 -0.00922632 -0.00002266 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.12622989 0.00511106 0.00000000
|
||
67 0.00000000 0.00000000 0.00463304 0.11442404 0.00000000
|
||
68 0.00001962 -0.00799023 0.00000000 0.00000000 0.18425268
|
||
69 0.00000000 0.00000000 0.00511106 0.12622989 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.78883769
|
||
61 62 63 64 65
|
||
1 -6.70287582 -0.00000000 0.00000000 11.17449575 0.00000000
|
||
2 1.59602547 0.00000000 0.00000000 -2.37290933 0.00000000
|
||
3 4.31652296 0.00000000 0.00000000 -7.55743473 0.00000000
|
||
4 1.85076144 0.00000000 0.00000000 -2.83257551 0.00000000
|
||
5 0.00000000 0.55360627 -0.06080069 0.00000000 -1.26169955
|
||
6 0.00000000 0.06080069 0.55360627 0.00000000 -0.13159339
|
||
7 0.30501602 0.00000000 0.00000000 0.26330038 0.00000000
|
||
8 0.00000000 -3.86096753 0.42403688 0.00000000 8.21205944
|
||
9 0.00000000 -0.42403688 -3.86096753 0.00000000 0.85650561
|
||
10 -2.09984254 0.00000000 0.00000000 -1.43808602 0.00000000
|
||
11 0.00000000 0.25350930 -0.02784206 0.00000000 -0.63858545
|
||
12 0.00000000 0.02784206 0.25350930 0.00000000 -0.06660351
|
||
13 0.14543625 0.00000000 0.00000000 0.11340559 0.00000000
|
||
14 0.27079720 0.00000000 0.00000000 -0.51118983 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00381856 0.00041938 0.00000000 0.01058008
|
||
17 0.27079720 0.00000000 0.00000000 -0.51118983 0.00000000
|
||
18 0.00000000 -0.00041938 -0.00381856 0.00000000 0.00110349
|
||
19 0.17537900 0.00000000 0.00000000 -0.42141468 0.00000000
|
||
20 -0.44330332 0.00000000 0.00000000 0.78626108 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00522000 0.00057330 0.00000000 -0.01441041
|
||
23 -0.44330332 0.00000000 0.00000000 0.78626108 0.00000000
|
||
24 0.00000000 -0.00057330 -0.00522000 0.00000000 -0.00150298
|
||
25 -0.38956045 0.00000000 0.00000000 0.68542541 0.00000000
|
||
26 0.00000000 2.18290955 -0.23974150 0.00000000 -4.58392372
|
||
27 0.00000000 0.10721566 0.97622683 0.00000000 -0.21381123
|
||
28 0.49521269 0.00000000 0.00000000 0.36955105 0.00000000
|
||
29 0.00000000 0.97622683 -0.10721566 0.00000000 -2.04999301
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.98708800 -0.10840850 0.00000000 -2.04849498
|
||
32 0.00000000 0.23974150 2.18290955 0.00000000 -0.47809644
|
||
33 0.49521269 0.00000000 0.00000000 0.36955105 0.00000000
|
||
34 0.00000000 0.10840850 0.98708800 0.00000000 -0.21365499
|
||
35 1.20414773 0.00000000 0.00000000 0.74229057 0.00000000
|
||
36 -12.75154190 0.00000000 0.00000000 -5.92495449 0.00000000
|
||
37 2.86108289 0.00000000 0.00000000 1.18774407 0.00000000
|
||
38 8.44509195 0.00000000 0.00000000 4.15015882 0.00000000
|
||
39 3.37185713 0.00000000 0.00000000 1.41517688 0.00000000
|
||
40 0.00000000 1.20830999 -0.13270456 0.00000000 0.69694439
|
||
41 0.00000000 0.13270456 1.20830999 0.00000000 0.07269026
|
||
42 -0.12936625 0.00000000 0.00000000 0.70701138 0.00000000
|
||
43 0.00000000 -8.01556174 0.88032178 0.00000000 -4.35836374
|
||
44 0.00000000 -0.88032178 -8.01556174 0.00000000 -0.45457087
|
||
45 0.93966347 0.00000000 0.00000000 -4.42062569 0.00000000
|
||
46 0.00000000 0.58647197 -0.06441021 0.00000000 0.36661246
|
||
47 0.00000000 0.06441021 0.58647197 0.00000000 0.03823714
|
||
48 -0.06255078 0.00000000 0.00000000 0.33119615 0.00000000
|
||
49 0.53881184 0.00000000 0.00000000 0.27517090 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00935824 -0.00102778 0.00000000 0.00626778
|
||
52 0.53881184 0.00000000 0.00000000 0.27517090 0.00000000
|
||
53 0.00000000 0.00102778 0.00935824 0.00000000 0.00065372
|
||
54 0.45062801 0.00000000 0.00000000 0.26543530 0.00000000
|
||
55 -0.86492481 0.00000000 0.00000000 -0.43314444 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00440042 0.00048328 0.00000000 -0.01465552
|
||
58 -0.86492481 0.00000000 0.00000000 -0.43314444 0.00000000
|
||
59 0.00000000 -0.00048328 -0.00440042 0.00000000 -0.00152855
|
||
60 -0.79967752 0.00000000 0.00000000 -0.39429760 0.00000000
|
||
61 0.00000000 4.49386985 -0.49354638 0.00000000 2.41524089
|
||
62 0.00000000 0.22072065 2.00971969 0.00000000 0.11265581
|
||
63 -0.20990019 0.00000000 0.00000000 1.08898263 0.00000000
|
||
64 0.00000000 2.00971969 -0.22072065 0.00000000 1.08012856
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 2.01752387 -0.22157776 0.00000000 1.07270593
|
||
67 0.00000000 0.49354638 4.49386985 0.00000000 0.25190604
|
||
68 -0.20990019 0.00000000 0.00000000 1.08898263 0.00000000
|
||
69 0.00000000 0.22157776 2.01752387 0.00000000 0.11188164
|
||
70 -0.55768360 0.00000000 0.00000000 2.44430079 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 5.27450402 -3.94912293 53.37838061 55.84775680
|
||
2 0.00000000 -1.21280799 0.81070539 -25.91631387 -26.92331175
|
||
3 0.00000000 -3.55633492 2.49540433 -31.35931609 -33.22771552
|
||
4 0.00000000 -1.38172956 1.18883265 -15.09317279 -15.54262051
|
||
5 0.13159339 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -1.26169955 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.85860532 1.40215158 0.06863950 -0.21143436
|
||
8 -0.85650561 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 8.21205944 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -5.82041153 -7.82305721 -0.22133250 0.76119794
|
||
11 0.06660351 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.63858545 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.43152295 0.68168619 0.05233804 -0.15871534
|
||
14 0.00000000 -0.17168090 0.14410922 3.46164825 3.59373948
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00110349 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.17168090 0.14410922 3.46164825 3.59373948
|
||
18 0.01058008 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.25060448 0.37832144 3.49908349 3.56280422
|
||
20 0.00000000 0.33156706 -0.17482179 3.22953414 3.42421423
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00150298 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.33156706 -0.17482179 3.22953414 3.42421423
|
||
24 -0.01441041 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.41264985 -0.38808027 3.18460619 3.44354872
|
||
26 0.47809644 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -2.04999301 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.42980321 1.96379953 0.08191299 -0.19698786
|
||
29 0.21381123 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.21365499 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -4.58392372 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.42980321 1.96379953 0.08191299 -0.19698786
|
||
34 -2.04849498 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.31260503 4.15101578 0.07542143 -0.32543545
|
||
36 0.00000000 1.86051066 3.50069760 54.18224247 -55.06478551
|
||
37 0.00000000 -0.50376016 -0.71514325 -26.30435555 26.54391178
|
||
38 0.00000000 -1.26083786 -2.21788801 -31.83834353 32.76832016
|
||
39 0.00000000 -0.49867232 -1.06481099 -15.31672297 15.32114847
|
||
40 -0.07269026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.69694439 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.92890974 1.24425860 -0.06538949 -0.21249411
|
||
43 0.45457087 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -4.35836374 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.08014983 -6.72220508 0.20959444 0.76461458
|
||
46 -0.03823714 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.36661246 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.46327130 0.60079035 -0.04999045 -0.15949085
|
||
49 0.00000000 -0.02400869 -0.11932217 3.51354959 -3.54320177
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00065372 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.02400869 -0.11932217 3.51354959 -3.54320177
|
||
53 0.00626778 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.06846899 -0.36694876 3.55045423 -3.51175130
|
||
55 0.00000000 0.11097416 0.14515417 3.27914298 -3.37717182
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00152855 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.11097416 0.14515417 3.27914298 -3.37717182
|
||
59 -0.01465552 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.16979898 0.37312844 3.23459253 -3.39713817
|
||
61 -0.25190604 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.08012856 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374
|
||
64 -0.11265581 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.11188164 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 2.41524089 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374
|
||
69 1.07270593 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.43059830 3.52348807 -0.07039255 -0.32665069
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49869037
|
||
2 0.05810336
|
||
3 0.24943892
|
||
4 0.34837443
|
||
5 0.44154220
|
||
6 0.44154220
|
||
7 0.50842993
|
||
8 0.60208958
|
||
9 0.60208958
|
||
10 0.84629270
|
||
11 1.14483464
|
||
12 1.24375713
|
||
13 1.65567253
|
||
14 1.82616799
|
||
15 1.82616799
|
||
16 1.90087854
|
||
17 1.90087854
|
||
18 1.93977106
|
||
19 1.93977106
|
||
20 2.03109610
|
||
21 2.05283703
|
||
22 2.05283703
|
||
23 2.12662364
|
||
24 2.12662364
|
||
25 2.17322779
|
||
26 2.34871841
|
||
27 2.34871841
|
||
28 2.92995049
|
||
29 3.05902145
|
||
30 3.15413640
|
||
31 4.35409686
|
||
32 4.41113127
|
||
33 4.41113127
|
||
34 4.52174332
|
||
35 4.52174332
|
||
36 4.78382124
|
||
37 6.01092070
|
||
38 6.01092070
|
||
39 6.03836085
|
||
40 6.05033957
|
||
41 6.05033957
|
||
42 6.05388288
|
||
43 6.05388288
|
||
44 6.08448467
|
||
45 6.08448467
|
||
46 6.08781343
|
||
47 6.08781343
|
||
48 6.14816049
|
||
49 6.14816049
|
||
50 6.36047229
|
||
51 8.04494429
|
||
52 8.04494429
|
||
53 8.11133610
|
||
54 8.11133610
|
||
55 8.14761211
|
||
56 8.17012268
|
||
57 8.17012268
|
||
58 8.32556302
|
||
59 8.32556302
|
||
60 8.85830315
|
||
61 9.62236572
|
||
62 9.69063079
|
||
63 9.69063079
|
||
64 9.70092516
|
||
65 9.76069294
|
||
66 9.76069294
|
||
67 9.80114100
|
||
68 9.96781824
|
||
69 22.30823842
|
||
70 23.08621246
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49869037
|
||
2 0.05810336
|
||
3 0.24943892
|
||
4 0.34837443
|
||
5 0.44154220
|
||
6 0.44154220
|
||
7 0.50842993
|
||
8 0.60208958
|
||
9 0.60208958
|
||
10 0.84629270
|
||
11 1.14483464
|
||
12 1.24375713
|
||
13 1.65567253
|
||
14 1.82616799
|
||
15 1.82616799
|
||
16 1.90087854
|
||
17 1.90087854
|
||
18 1.93977106
|
||
19 1.93977106
|
||
20 2.03109610
|
||
21 2.05283703
|
||
22 2.05283703
|
||
23 2.12662364
|
||
24 2.12662364
|
||
25 2.17322779
|
||
26 2.34871841
|
||
27 2.34871841
|
||
28 2.92995049
|
||
29 3.05902145
|
||
30 3.15413640
|
||
31 4.35409686
|
||
32 4.41113127
|
||
33 4.41113127
|
||
34 4.52174332
|
||
35 4.52174332
|
||
36 4.78382124
|
||
37 6.01092070
|
||
38 6.01092070
|
||
39 6.03836085
|
||
40 6.05033957
|
||
41 6.05033957
|
||
42 6.05388288
|
||
43 6.05388288
|
||
44 6.08448467
|
||
45 6.08448467
|
||
46 6.08781343
|
||
47 6.08781343
|
||
48 6.14816049
|
||
49 6.14816049
|
||
50 6.36047229
|
||
51 8.04494429
|
||
52 8.04494429
|
||
53 8.11133610
|
||
54 8.11133610
|
||
55 8.14761211
|
||
56 8.17012268
|
||
57 8.17012268
|
||
58 8.32556302
|
||
59 8.32556302
|
||
60 8.85830315
|
||
61 9.62236572
|
||
62 9.69063079
|
||
63 9.69063079
|
||
64 9.70092516
|
||
65 9.76069294
|
||
66 9.76069294
|
||
67 9.80114100
|
||
68 9.96781824
|
||
69 22.30823842
|
||
70 23.08621246
|
||
|
||
Total CPU time for UHF = 2.081 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.833 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 | 0.563551 | 15.335000 |
|
||
| 2 | 0.580910 | 15.807364 |
|
||
| 3 | 0.778089 | 21.172879 |
|
||
| 4 | 0.796843 | 21.683203 |
|
||
| 5 | 0.851297 | 23.164984 |
|
||
| 6 | 0.865492 | 23.551246 |
|
||
| 7 | 0.963250 | 26.211380 |
|
||
| 8 | 0.963250 | 26.211380 |
|
||
| 9 | 1.001543 | 27.253362 |
|
||
| 10 | 1.001543 | 27.253362 |
|
||
| 11 | 1.034466 | 28.149259 |
|
||
| 12 | 1.066122 | 29.010644 |
|
||
| 13 | 1.119969 | 30.475899 |
|
||
| 14 | 1.119969 | 30.475899 |
|
||
| 15 | 1.131060 | 30.777709 |
|
||
| 16 | 1.131060 | 30.777709 |
|
||
| 17 | 1.366110 | 37.173747 |
|
||
| 18 | 1.376010 | 37.443151 |
|
||
| 19 | 1.698403 | 46.215908 |
|
||
| 20 | 1.717085 | 46.724252 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.570056 -13.570056| 0.137109 0.137109| 0.954454 0.954454| -13.439192 -13.439192|
|
||
| 2| 1.581073 1.581073| -0.895271 -0.895271| 0.975677 0.975677| 0.707578 0.707578|
|
||
| 3| 6.787579 6.787579| -0.193174 -0.193174| 0.992137 0.992137| 6.595923 6.595923|
|
||
| 4| 9.479751 9.479751| -1.000159 -1.000159| 0.966084 0.966084| 8.513514 8.513514|
|
||
| 5| 12.014975 12.014975| -0.476482 -0.476482| 0.983428 0.983428| 11.546389 11.546389|
|
||
| 6| 12.014975 12.014975| -0.476482 -0.476482| 0.983428 0.983428| 11.546389 11.546389|
|
||
| 7| 13.835083 13.835083| -0.832772 -0.832772| 0.939452 0.939452| 13.052734 13.052734|
|
||
| 8| 16.383692 16.383692| -0.677559 -0.677559| 0.970129 0.970129| 15.726373 15.726373|
|
||
| 9| 16.383692 16.383692| -0.677559 -0.677559| 0.970129 0.970129| 15.726373 15.726373|
|
||
| 10| 23.028797 23.028797| -1.000823 -1.000823| 0.476921 0.476921| 22.551484 22.551484|
|
||
| 11| 31.152537 31.152537| -0.560947 -0.560947| 0.522852 0.522852| 30.859245 30.859245|
|
||
| 12| 33.844355 33.844355| -0.700563 -0.700563| 0.521777 0.521777| 33.478818 33.478818|
|
||
| 13| 45.053144 45.053144| -0.377581 -0.377581| 0.645145 0.645145| 44.809550 44.809550|
|
||
| 14| 49.692562 49.692562| -0.849733 -0.849733| 0.699363 0.699363| 49.098290 49.098290|
|
||
| 15| 49.692562 49.692562| -0.849733 -0.849733| 0.699363 0.699363| 49.098290 49.098290|
|
||
| 16| 51.725540 51.725540| -0.953742 -0.953742| 0.846557 0.846557| 50.918143 50.918143|
|
||
| 17| 51.725540 51.725540| -0.953742 -0.953742| 0.846557 0.846557| 50.918143 50.918143|
|
||
| 18| 52.783859 52.783859| -1.181394 -1.181394| 0.575714 0.575714| 52.103714 52.103714|
|
||
| 19| 52.783859 52.783859| -1.181394 -1.181394| 0.575714 0.575714| 52.103714 52.103714|
|
||
| 20| 55.268940 55.268940| -1.377039 -1.377039| 0.667199 0.667199| 54.350181 54.350181|
|
||
| 21| 55.860541 55.860541| -0.663131 -0.663131| 0.940910 0.940910| 55.236594 55.236594|
|
||
| 22| 55.860541 55.860541| -0.663131 -0.663131| 0.940910 0.940910| 55.236594 55.236594|
|
||
| 23| 57.868377 57.868377| -0.814095 -0.814095| 0.936490 0.936490| 57.105985 57.105985|
|
||
| 24| 57.868377 57.868377| -0.814095 -0.814095| 0.936490 0.936490| 57.105985 57.105985|
|
||
| 25| 59.136540 59.136540| -1.353468 -1.353468| 0.575942 0.575942| 58.357021 58.357021|
|
||
| 26| 63.911883 63.911883| -1.616509 -1.616509| 0.594906 0.594906| 62.950213 62.950213|
|
||
| 27| 63.911883 63.911883| -1.616509 -1.616509| 0.594906 0.594906| 62.950213 62.950213|
|
||
| 28| 79.728014 79.728014| -2.080672 -2.080672| 0.219745 0.219745| 79.270796 79.270796|
|
||
| 29| 83.240214 83.240214| 0.271036 0.271036| 0.202719 0.202719| 83.295158 83.295158|
|
||
| 30| 85.828423 85.828423| 0.102655 0.102655| 0.605023 0.605023| 85.890532 85.890532|
|
||
| 31| 118.481010 118.481010| -0.864979 -0.864979| 0.342298 0.342298| 118.184930 118.184930|
|
||
| 32| 120.032996 120.032996| -0.755560 -0.755560| 0.809266 0.809266| 119.421547 119.421547|
|
||
| 33| 120.032996 120.032996| -0.755560 -0.755560| 0.809266 0.809266| 119.421547 119.421547|
|
||
| 34| 123.042903 123.042903| -0.972693 -0.972693| 0.655783 0.655783| 122.405028 122.405028|
|
||
| 35| 123.042903 123.042903| -0.972693 -0.972693| 0.655783 0.655783| 122.405028 122.405028|
|
||
| 36| 130.174406 130.174406| -1.393720 -1.393720| 0.660953 0.660953| 129.253223 129.253223|
|
||
| 37| 163.565483 163.565483| -0.826591 -0.826591| 0.926425 0.926425| 162.799708 162.799708|
|
||
| 38| 163.565483 163.565483| -0.826591 -0.826591| 0.926425 0.926425| 162.799708 162.799708|
|
||
| 39| 164.312168 164.312168| -0.514418 -0.514418| 0.892504 0.892504| 163.853048 163.853048|
|
||
| 40| 164.638125 164.638125| -0.982730 -0.982730| 0.947125 0.947125| 163.707357 163.707357|
|
||
| 41| 164.638125 164.638125| -0.982730 -0.982730| 0.947125 0.947125| 163.707357 163.707357|
|
||
| 42| 164.734544 164.734544| -1.003045 -1.003045| 0.947760 0.947760| 163.783899 163.783899|
|
||
| 43| 164.734544 164.734544| -1.003045 -1.003045| 0.947760 0.947760| 163.783899 163.783899|
|
||
| 44| 165.567261 165.567261| -1.039850 -1.039850| 0.945787 0.945787| 164.583785 164.583785|
|
||
| 45| 165.567261 165.567261| -1.039850 -1.039850| 0.945787 0.945787| 164.583785 164.583785|
|
||
| 46| 165.657841 165.657841| -1.037597 -1.037597| 0.943691 0.943691| 164.678670 164.678670|
|
||
| 47| 165.657841 165.657841| -1.037597 -1.037597| 0.943691 0.943691| 164.678670 164.678670|
|
||
| 48| 167.299968 167.299968| -1.110449 -1.110449| 0.922997 0.922997| 166.275027 166.275027|
|
||
| 49| 167.299968 167.299968| -1.110449 -1.110449| 0.922997 0.922997| 166.275027 166.275027|
|
||
| 50| 173.077267 173.077267| -1.375255 -1.375255| 0.869822 0.869822| 171.881039 171.881039|
|
||
| 51| 218.914085 218.914085| -2.022663 -2.022663| 0.858822 0.858822| 217.176977 217.176977|
|
||
| 52| 218.914085 218.914085| -2.022663 -2.022663| 0.858822 0.858822| 217.176977 217.176977|
|
||
| 53| 220.720698 220.720698| -2.441730 -2.441730| 0.854418 0.854418| 218.634439 218.634439|
|
||
| 54| 220.720698 220.720698| -2.441730 -2.441730| 0.854418 0.854418| 218.634439 218.634439|
|
||
| 55| 221.707818 221.707818| -1.263046 -1.263046| 0.466129 0.466129| 221.119075 221.119075|
|
||
| 56| 222.320362 222.320362| -2.652713 -2.652713| 0.820572 0.820572| 220.143620 220.143620|
|
||
| 57| 222.320362 222.320362| -2.652713 -2.652713| 0.820572 0.820572| 220.143620 220.143620|
|
||
| 58| 226.550109 226.550109| -3.630960 -3.630960| 0.408108 0.408108| 225.068284 225.068284|
|
||
| 59| 226.550109 226.550109| -3.630960 -3.630960| 0.408108 0.408108| 225.068284 225.068284|
|
||
| 60| 241.046706 241.046706| -3.495691 -3.495691| 0.346921 0.346921| 239.833979 239.833979|
|
||
| 61| 261.837908 261.837908| -3.202935 -3.202935| 0.404772 0.404772| 260.541451 260.541451|
|
||
| 62| 263.695495 263.695495| -2.007548 -2.007548| 0.744706 0.744706| 262.200463 262.200463|
|
||
| 63| 263.695495 263.695495| -2.007548 -2.007548| 0.744706 0.744706| 262.200463 262.200463|
|
||
| 64| 263.975619 263.975619| -2.941659 -2.941659| 0.641205 0.641205| 262.089411 262.089411|
|
||
| 65| 265.601983 265.601983| -2.081644 -2.081644| 0.861756 0.861756| 263.808115 263.808115|
|
||
| 66| 265.601983 265.601983| -2.081644 -2.081644| 0.861756 0.861756| 263.808115 263.808115|
|
||
| 67| 266.702631 266.702631| -2.259694 -2.259694| 0.597491 0.597491| 265.352485 265.352485|
|
||
| 68| 271.238150 271.238150| -2.665667 -2.665667| 0.300439 0.300439| 270.437280 270.437280|
|
||
| 69| 607.038087 607.038087| -0.898445 -0.898445| 0.971758 0.971758| 606.165016 606.165016|
|
||
| 70| 628.207839 628.207839| -2.642838 -2.642838| 0.521674 0.521674| 626.829140 626.829140|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.439192 eV
|
||
UG0W0 LUMO energy: 0.707578 eV
|
||
UG0W0 HOMO-LUMO gap : 14.146770 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.034846 au
|
||
RPA@UG0W0 correlation energy: -0.030665 au
|
||
GM@UG0W0 total energy : -1.062263 au
|
||
GM@UG0W0 correlation energy: -0.058081 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.271665 | 7.392386 |
|
||
| 2 | 0.295782 | 8.048635 |
|
||
| 3 | 0.467221 | 12.713735 |
|
||
| 4 | 0.487203 | 13.257468 |
|
||
| 5 | 0.570143 | 15.514387 |
|
||
| 6 | 0.570143 | 15.514387 |
|
||
| 7 | 0.588493 | 16.013698 |
|
||
| 8 | 0.593323 | 16.145149 |
|
||
| 9 | 0.611531 | 16.640602 |
|
||
| 10 | 0.611531 | 16.640602 |
|
||
| 11 | 0.650371 | 17.697490 |
|
||
| 12 | 0.683217 | 18.591276 |
|
||
| 13 | 0.803186 | 21.855812 |
|
||
| 14 | 0.803186 | 21.855812 |
|
||
| 15 | 0.814701 | 22.169155 |
|
||
| 16 | 0.814701 | 22.169155 |
|
||
| 17 | 1.032753 | 28.102634 |
|
||
| 18 | 1.045468 | 28.448628 |
|
||
| 19 | 1.273668 | 34.658272 |
|
||
| 20 | 1.280476 | 34.843536 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
2 -0.000000 -0.000000 1.097738 1.205028 0.237617
|
||
3 -0.000000 0.000000 0.466937 0.218030 0.067912
|
||
4 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
7 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
8 0.000000 0.000000 0.259859 0.067527 0.026710
|
||
9 0.548952 -1.216067 0.000000 1.780168 0.725752
|
||
10 1.216067 0.548952 -0.000000 1.780168 0.725752
|
||
11 -0.000000 -0.000000 -0.785131 0.616431 0.267272
|
||
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 0.168862 0.003055 -0.000000 0.028524 0.015273
|
||
14 0.003055 -0.168862 0.000000 0.028524 0.015273
|
||
15 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
16 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
17 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
18 0.000000 0.000000 0.223630 0.050010 0.034856
|
||
19 -0.000000 0.000000 -0.050890 0.002590 0.002199
|
||
20 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 7.392386 eV f = 0.0000 <S**2> = 0.2784
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.695348
|
||
1A -> 4A = -0.115580
|
||
1B -> 2B = -0.695348
|
||
1B -> 4B = 0.115580
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.048635 eV f = 0.2376 <S**2> = 0.1395
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.695489
|
||
1B -> 2B = -0.695489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.713735 eV f = 0.0679 <S**2> = 1.1484
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.693443
|
||
1B -> 3B = 0.693443
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.257468 eV f = 0.0000 <S**2> = 0.9887
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.701434
|
||
1B -> 3B = -0.701434
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.514387 eV f = 0.0000 <S**2> = 1.2172
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.674122
|
||
1A -> 6A = 0.159477
|
||
1A -> 8A = 0.122445
|
||
1B -> 5B = -0.666474
|
||
1B -> 6B = 0.188910
|
||
1B -> 9B = -0.135274
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.514387 eV f = 0.0000 <S**2> = 1.2172
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.159477
|
||
1A -> 6A = 0.674122
|
||
1A -> 9A = 0.122445
|
||
1B -> 5B = 0.188910
|
||
1B -> 6B = 0.666474
|
||
1B -> 8B = 0.135274
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.013698 eV f = 0.0000 <S**2> = 0.9515
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.115562
|
||
1A -> 4A = -0.691784
|
||
1B -> 2B = 0.115562
|
||
1B -> 4B = 0.691784
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.145149 eV f = 0.0267 <S**2> = 0.8179
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.680821
|
||
1A -> 7A = 0.138201
|
||
1B -> 4B = 0.680821
|
||
1B -> 7B = -0.138201
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.640602 eV f = 0.7258 <S**2> = 0.8112
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.268383
|
||
1A -> 6A = -0.628363
|
||
1A -> 9A = -0.179453
|
||
1B -> 5B = -0.240545
|
||
1B -> 6B = 0.639537
|
||
1B -> 8B = 0.114212
|
||
1B -> 9B = -0.140506
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.640602 eV f = 0.7258 <S**2> = 0.8112
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.628363
|
||
1A -> 6A = 0.268383
|
||
1A -> 8A = -0.179453
|
||
1B -> 5B = -0.639537
|
||
1B -> 6B = -0.240545
|
||
1B -> 8B = -0.140506
|
||
1B -> 9B = -0.114212
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.697490 eV f = 0.2673 <S**2> = 1.1898
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.152376
|
||
1A -> 7A = -0.677701
|
||
1B -> 4B = 0.152376
|
||
1B -> 7B = 0.677701
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.591276 eV f = 0.0000 <S**2> = 0.6978
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.696370
|
||
1A -> 10A = -0.101183
|
||
1B -> 7B = 0.696370
|
||
1B -> 10B = -0.101183
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.855812 eV f = 0.0153 <S**2> = 1.1878
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.181501
|
||
1A -> 8A = -0.657735
|
||
1A -> 9A = -0.183608
|
||
1B -> 5B = 0.181308
|
||
1B -> 8B = -0.316743
|
||
1B -> 9B = -0.604981
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.855812 eV f = 0.0153 <S**2> = 1.1878
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.181501
|
||
1A -> 8A = 0.183608
|
||
1A -> 9A = -0.657735
|
||
1B -> 6B = -0.181308
|
||
1B -> 8B = 0.604981
|
||
1B -> 9B = -0.316743
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.169155 eV f = 0.0000 <S**2> = 0.7836
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.138375
|
||
1A -> 8A = 0.633871
|
||
1A -> 9A = 0.279505
|
||
1B -> 5B = 0.137353
|
||
1B -> 8B = -0.230528
|
||
1B -> 9B = -0.653279
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.169155 eV f = 0.0000 <S**2> = 0.7836
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.138375
|
||
1A -> 8A = 0.279505
|
||
1A -> 9A = -0.633871
|
||
1B -> 6B = 0.137353
|
||
1B -> 8B = -0.653279
|
||
1B -> 9B = 0.230528
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 28.102634 eV f = 0.0000 <S**2> = 1.2756
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.695397
|
||
1B -> 10B = 0.695397
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 28.448628 eV f = 0.0349 <S**2> = 0.7248
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.696567
|
||
1B -> 10B = 0.696567
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.658272 eV f = 0.0022 <S**2> = 1.0908
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.699336
|
||
1B -> 11B = 0.699336
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 34.843536 eV f = 0.0000 <S**2> = 0.9660
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.689874
|
||
1A -> 12A = 0.141371
|
||
1B -> 11B = 0.689874
|
||
1B -> 12B = 0.141371
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.118616
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0041816717
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.472 seconds
|
||
|
||
Total CPU time for QuAcK = 18.522 seconds
|
||
|