2717 lines
197 KiB
Plaintext
2717 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000097 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.390723 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 5.9526372952
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------------------
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Nuclear repulsion energy = 0.1679927653
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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
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
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
|
||
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
|
||
------------------
|
||
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 = 0.962 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 | -0.8083397660 | -0.4002138614 | 1.000000 |
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||
| 2 | -0.8699917985 | -0.4086644291 | 0.078859 |
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||
| 3 | -0.9522998660 | -0.5088290180 | 0.074686 |
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||
| 4 | -0.9915668910 | -0.5799589580 | 0.032580 |
|
||
| 5 | -0.9987794826 | -0.6072948011 | 0.011266 |
|
||
| 6 | -0.9998101146 | -0.6176779332 | 0.004270 |
|
||
| 7 | -0.9999561072 | -0.6218035510 | 0.001770 |
|
||
| 8 | -0.9999774666 | -0.6234675768 | 0.000725 |
|
||
| 9 | -0.9999806860 | -0.6241397991 | 0.000295 |
|
||
| 10 | -0.9999811814 | -0.6244108206 | 0.000119 |
|
||
| 11 | -0.9999812586 | -0.6245198219 | 0.000048 |
|
||
| 12 | -0.9999812707 | -0.6245635676 | 0.000019 |
|
||
| 13 | -0.9999812726 | -0.6245810945 | 0.000008 |
|
||
| 14 | -0.9999812729 | -0.6245881075 | 0.000003 |
|
||
| 15 | -0.9999812730 | -0.6245909108 | 0.000001 |
|
||
| 16 | -0.9999812730 | -0.6245920306 | 0.000000 |
|
||
| 17 | -0.9999812730 | -0.6245924776 | 0.000000 |
|
||
| 18 | -0.9999812730 | -0.6245926559 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3361011878 au
|
||
One-electron a energy: -0.6680505939 au
|
||
One-electron b energy: -0.6680505939 au
|
||
Kinetic energy: 0.9990024361 au
|
||
Kinetic a energy: 0.4995012181 au
|
||
Kinetic b energy: 0.4995012181 au
|
||
Potential energy: -2.3351036239 au
|
||
Potential a energy: -1.1675518119 au
|
||
Potential b energy: -1.1675518119 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1681271495 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1681271495 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7927198054 au
|
||
Hartree aa energy: 0.3122963280 au
|
||
Hartree ab energy: 0.1681271495 au
|
||
Hartree bb energy: 0.3122963280 au
|
||
Exchange energy: -0.6245926559 au
|
||
Exchange a energy: -0.3122963280 au
|
||
Exchange b energy: -0.3122963280 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1679740383 au
|
||
Nuclear repulsion: 0.1679927653 au
|
||
UHF energy: -0.9999812730 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603610 eV
|
||
UHF LUMO a energy: 1.289239 eV
|
||
UHF HOMOa-LUMOa gap: 14.892849 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603610 eV
|
||
UHF LUMO b energy: 1.289239 eV
|
||
UHF HOMOb-LUMOb gap : 14.892849 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.233083
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.996665
|
||
-------------------------------------------------
|
||
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 -0.00948619 -0.72597078 -0.08499594 -0.05696437 0.15590805
|
||
2 0.00077785 -0.01950398 -0.00647017 0.35645718 0.10705537
|
||
3 0.00446429 0.77064410 0.05360841 -2.93641992 -0.96294358
|
||
4 0.00013334 -0.86925619 -0.23667647 1.83586870 0.53308695
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00020347 0.00256881 0.00291575 0.01087165 -0.50359434
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00033247 -0.00934560 -0.00700778 -0.04038024 1.83658652
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00041623 0.00328143 0.02718984 0.01657731 -0.90667055
|
||
14 -0.00006950 -0.00878993 -0.00032038 0.02495565 0.00743959
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00006950 -0.00878993 -0.00032038 0.02495565 0.00743959
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00004902 -0.00882738 0.00212976 0.02411601 0.01317423
|
||
20 -0.00017490 -0.07799326 0.00372094 0.31622458 0.12226353
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00017490 -0.07799326 0.00372094 0.31622458 0.12226353
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00038272 -0.07784896 -0.00491522 0.31954788 0.09735848
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00007168 0.00171510 0.00179437 0.00701130 -0.32899302
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00007168 0.00171510 0.00179437 0.00701130 -0.32899302
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00023145 0.00384685 0.00273196 0.01608461 -0.73782920
|
||
36 -1.01044168 0.06862600 0.07190957 -0.02697940 0.12875091
|
||
37 0.00495071 -0.00429804 0.24197282 -0.03444896 0.03308926
|
||
38 0.00762775 0.09399228 -2.60931545 0.24075059 -0.34360383
|
||
39 0.00254172 -0.02353355 2.04611419 -0.31231951 0.07871638
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00010781 0.00780116 0.03256844 -0.08683152 0.60469606
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00038811 -0.02510466 -0.11716488 0.30752916 -2.18792405
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00017331 0.02578827 0.05927568 -0.20952033 1.18763803
|
||
49 -0.00071942 -0.00100177 0.02385146 -0.00166648 0.00296477
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00071942 -0.00100177 0.02385146 -0.00166648 0.00296477
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00071491 -0.00162386 0.02398106 0.00052072 0.00756879
|
||
55 -0.00092745 -0.01164223 0.27574259 -0.01762846 0.05549125
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00092745 -0.01164223 0.27574259 -0.01762846 0.05549125
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00094963 -0.01016085 0.27486961 -0.02481886 0.03565753
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00007034 0.00490284 0.02135165 -0.05625372 0.39361572
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00007034 0.00490284 0.02135165 -0.05625372 0.39361572
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00016025 0.01068493 0.04773479 -0.12451781 0.88210515
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03013948
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07976208
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.64324981
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.53655259
|
||
5 0.01335321 -0.17374795 0.17565144 -0.75594059 0.00000000
|
||
6 0.17374795 0.01335321 0.75594059 0.17565144 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.57845972
|
||
8 -0.04864520 0.63295673 -0.63976299 2.75330972 0.00000000
|
||
9 -0.63295673 -0.04864520 -2.75330972 -0.63976299 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.10525641
|
||
11 0.02374264 -0.30893213 0.34376558 -1.47944336 0.00000000
|
||
12 0.30893213 0.02374264 1.47944336 0.34376558 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.26229492
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00233209
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00007220 0.00093950 0.00004331 -0.00018638 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00233209
|
||
18 -0.00093950 -0.00007220 0.00018638 0.00004331 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00801946
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.07314195
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00030495 -0.00396789 -0.00018610 0.00080089 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.07314195
|
||
24 0.00396789 0.00030495 -0.00080089 -0.00018610 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04683225
|
||
26 0.01957488 -0.25470241 0.25616728 -1.10245180 0.00000000
|
||
27 0.11390638 0.00875415 0.49303143 0.11456149 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.37544374
|
||
29 0.00875415 -0.11390638 0.11456149 -0.49303143 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00877909 -0.11423095 0.11454732 -0.49297046 0.00000000
|
||
32 0.25470241 0.01957488 1.10245180 0.25616728 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.37544374
|
||
34 0.11423095 0.00877909 0.49297046 0.11454732 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.83788783
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.05703773
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.06769146
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.62128406
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.53287754
|
||
40 0.05519907 -0.71823374 -0.02776690 0.11949873 0.00000000
|
||
41 0.71823374 0.05519907 -0.11949873 -0.02776690 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.34644351
|
||
43 -0.19927459 2.59290129 0.09990962 -0.42997506 0.00000000
|
||
44 -2.59290129 -0.19927459 0.42997506 0.09990962 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.24187278
|
||
46 0.11257230 -1.46475697 -0.06519943 0.28059491 0.00000000
|
||
47 1.46475697 0.11257230 -0.28059491 -0.06519943 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.88964344
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00198879
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00001530 -0.00019911 0.00023779 -0.00102337 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00198879
|
||
53 0.00019911 0.00001530 0.00102337 0.00023779 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00993505
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07749029
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00006607 0.00085973 -0.00104528 0.00449850 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07749029
|
||
59 -0.00085973 -0.00006607 -0.00449850 -0.00104528 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03980469
|
||
61 0.08035024 -1.04549319 -0.04007294 0.17245954 0.00000000
|
||
62 0.46755877 0.03593372 -0.07712625 -0.01792117 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.22317477
|
||
64 0.03593372 -0.46755877 -0.01792117 0.07712625 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.03593920 -0.46763012 -0.01783971 0.07677569 0.00000000
|
||
67 1.04549319 0.08035024 -0.17245954 -0.04007294 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.22317477
|
||
69 0.46763012 0.03593920 -0.07677569 -0.01783971 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.49659179
|
||
11 12 13 14 15
|
||
1 0.62664659 2.94463333 0.04463517 0.00000000 0.00000000
|
||
2 0.20123271 1.28300818 0.07228852 0.00000000 0.00000000
|
||
3 -1.27983246 -6.64957459 -0.09036170 0.00000000 0.00000000
|
||
4 -0.03232433 0.66286244 -0.06548798 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.05410759 -0.56999632
|
||
6 0.00000000 0.00000000 0.00000000 0.56999632 -0.05410759
|
||
7 -0.10275585 -0.00950644 1.25062000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.20373745 2.14627208
|
||
9 0.00000000 0.00000000 0.00000000 -2.14627208 0.20373745
|
||
10 0.38073458 0.03647914 -4.71298567 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.03539034 -0.37281952
|
||
12 0.00000000 0.00000000 0.00000000 0.37281952 -0.03539034
|
||
13 -0.11589189 0.05060469 0.76682553 0.00000000 0.00000000
|
||
14 0.01377478 0.06125183 0.00977952 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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30 -0.00000255 -0.00000005 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01786669
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43 0.00000000 0.00000000 0.00028546 0.00002816 0.00000000
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44 0.00000000 0.00000000 0.00002816 -0.00028546 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.05183714
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46 0.00000000 0.00000000 -0.00009541 -0.00000941 0.00000000
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47 0.00000000 0.00000000 -0.00000941 0.00009541 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01508460
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49 0.02240709 -1.05961107 0.00000000 0.00000000 0.60022658
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50 -1.22353347 -0.02587348 0.00000000 0.00000000 0.00000000
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51 -0.00000000 0.00000000 -1.21767619 -0.12013854 0.00000000
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52 -0.02240709 1.05961107 0.00000000 0.00000000 0.60022658
|
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53 0.00000000 0.00000000 -0.12013854 1.21767619 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -1.20611605
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55 -0.01091726 0.51626757 0.00000000 0.00000000 -0.29424429
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56 0.59613444 0.01260617 -0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.59330048 0.05853630 0.00000000
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58 0.01091726 -0.51626757 0.00000000 0.00000000 -0.29424429
|
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59 0.00000000 0.00000000 0.05853630 -0.59330048 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.58872398
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61 0.00000000 0.00000000 -0.00008643 -0.00000853 0.00000000
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62 0.00000000 0.00000000 -0.00000381 0.00003865 0.00000000
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63 -0.00000014 0.00000678 0.00000000 0.00000000 -0.00830536
|
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64 0.00000000 0.00000000 -0.00003865 -0.00000381 0.00000000
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65 0.00000783 0.00000017 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.00004306 -0.00000425 0.00000000
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67 0.00000000 0.00000000 -0.00000853 0.00008643 0.00000000
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68 0.00000014 -0.00000678 0.00000000 0.00000000 -0.00830536
|
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69 0.00000000 0.00000000 -0.00000425 0.00004306 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02037764
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00743246
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01376298
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.04312442
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03761933
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5 0.00000000 0.00000000 -0.00059144 0.00020690 0.00000000
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6 0.00000000 0.00000000 -0.00020690 -0.00059144 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.05523264
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8 0.00000000 0.00000000 0.00132298 -0.00046282 0.00000000
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9 0.00000000 0.00000000 0.00046282 0.00132298 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.13842240
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11 0.00000000 0.00000000 -0.00036120 0.00012636 0.00000000
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12 0.00000000 0.00000000 -0.00012636 -0.00036120 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03755577
|
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14 -0.00391012 1.05949330 0.00000000 0.00000000 -0.60274114
|
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15 1.22339749 0.00451502 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 1.15457770 -0.40390717 0.00000000
|
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17 0.00391012 -1.05949330 0.00000000 0.00000000 -0.60274114
|
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18 0.00000000 0.00000000 0.40390717 1.15457770 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 1.20322616
|
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20 0.00189641 -0.51385525 0.00000000 0.00000000 0.28745509
|
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21 -0.59334894 -0.00218979 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.55999629 0.19590411 0.00000000
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23 -0.00189641 0.51385525 0.00000000 0.00000000 0.28745509
|
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24 0.00000000 0.00000000 -0.19590411 -0.55999629 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59273814
|
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26 0.00000000 0.00000000 -0.00042540 0.00014882 0.00000000
|
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27 0.00000000 0.00000000 -0.00006655 -0.00019024 0.00000000
|
||
28 -0.00000003 0.00000748 0.00000000 0.00000000 -0.02132977
|
||
29 0.00000000 0.00000000 -0.00019024 0.00006655 0.00000000
|
||
30 0.00000864 0.00000003 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00019281 0.00006745 0.00000000
|
||
32 0.00000000 0.00000000 -0.00014882 -0.00042540 0.00000000
|
||
33 0.00000003 -0.00000748 0.00000000 0.00000000 -0.02132977
|
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34 0.00000000 0.00000000 -0.00006745 -0.00019281 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.05000580
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.23945646
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.08072942
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.19572417
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01927192
|
||
40 0.00000000 0.00000000 0.01306923 -0.00457202 0.00000000
|
||
41 0.00000000 0.00000000 0.00457202 0.01306923 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.10866075
|
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43 0.00000000 0.00000000 -0.02789009 0.00975682 0.00000000
|
||
44 0.00000000 0.00000000 -0.00975682 -0.02789009 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.24761674
|
||
46 0.00000000 0.00000000 0.00747228 -0.00261403 0.00000000
|
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47 0.00000000 0.00000000 0.00261403 0.00747228 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.06697428
|
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49 0.00000347 -0.00093950 0.00000000 0.00000000 0.11643733
|
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50 -0.00108485 -0.00000400 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.02159291 -0.00755387 0.00000000
|
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52 -0.00000347 0.00093950 0.00000000 0.00000000 0.11643733
|
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53 0.00000000 0.00000000 0.00755387 0.02159291 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.21136898
|
||
55 -0.00000173 0.00046817 0.00000000 0.00000000 -0.03785837
|
||
56 0.00054059 0.00000200 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 -0.01075794 0.00376346 0.00000000
|
||
58 0.00000173 -0.00046817 0.00000000 0.00000000 -0.03785837
|
||
59 0.00000000 0.00000000 -0.00376346 -0.01075794 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.12664464
|
||
61 0.00000000 0.00000000 0.00877448 -0.00306959 0.00000000
|
||
62 0.00000000 0.00000000 0.00137276 0.00392407 0.00000000
|
||
63 0.00000001 -0.00000234 0.00000000 0.00000000 -0.03613511
|
||
64 0.00000000 0.00000000 0.00392407 -0.00137276 0.00000000
|
||
65 -0.00000270 -0.00000001 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00398114 -0.00139273 0.00000000
|
||
67 0.00000000 0.00000000 0.00306959 0.00877448 0.00000000
|
||
68 -0.00000001 0.00000234 0.00000000 0.00000000 -0.03613511
|
||
69 0.00000000 0.00000000 0.00139273 0.00398114 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.08279850
|
||
61 62 63 64 65
|
||
1 4.75074182 0.00000000 -0.00000000 -7.56482231 -11.89107748
|
||
2 -1.15283255 -0.00000000 0.00000000 1.69682648 2.64750104
|
||
3 -3.05244148 -0.00000000 0.00000000 5.01622649 7.88633725
|
||
4 -1.30056712 -0.00000000 0.00000000 1.95995616 3.14386867
|
||
5 0.00000000 0.01709904 0.23527260 0.00000000 0.00000000
|
||
6 0.00000000 -0.23527260 0.01709904 0.00000000 0.00000000
|
||
7 -0.11665077 0.00000000 0.00000000 0.46331664 -0.34354449
|
||
8 0.00000000 -0.11991928 -1.65001748 0.00000000 0.00000000
|
||
9 0.00000000 1.65001748 -0.11991928 0.00000000 0.00000000
|
||
10 0.91677804 0.00000000 -0.00000000 -3.35148640 2.42475133
|
||
11 0.00000000 0.00814415 0.11205866 0.00000000 0.00000000
|
||
12 0.00000000 -0.11205866 0.00814415 0.00000000 0.00000000
|
||
13 -0.06617712 0.00000000 0.00000000 0.19890168 -0.16021591
|
||
14 -0.15703021 0.00000000 0.00000000 0.29328717 0.49122176
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00039335 0.00541222 0.00000000 0.00000000
|
||
17 -0.15703021 0.00000000 0.00000000 0.29328717 0.49122176
|
||
18 0.00000000 -0.00541222 0.00039335 0.00000000 0.00000000
|
||
19 -0.17568180 0.00000000 0.00000000 0.32544686 0.46887373
|
||
20 0.28583152 0.00000000 0.00000000 -0.48168346 -0.78840839
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00031873 -0.00438557 0.00000000 0.00000000
|
||
23 0.28583152 0.00000000 0.00000000 -0.48168346 -0.78840839
|
||
24 0.00000000 0.00438557 -0.00031873 0.00000000 0.00000000
|
||
25 0.29769612 0.00000000 0.00000000 -0.50978805 -0.77058096
|
||
26 0.00000000 0.06809155 0.93689890 -0.00000000 0.00000000
|
||
27 0.00000000 -0.41899393 0.03045147 0.00000000 0.00000000
|
||
28 -0.23883472 0.00000000 0.00000000 0.85990727 -0.61855720
|
||
29 0.00000000 0.03045147 0.41899393 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.03037661 0.41796400 0.00000000 0.00000000
|
||
32 0.00000000 -0.93689890 0.06809155 0.00000000 0.00000000
|
||
33 -0.23883472 0.00000000 0.00000000 0.85990727 -0.61855720
|
||
34 0.00000000 -0.41796400 0.03037661 0.00000000 0.00000000
|
||
35 -0.52779827 -0.00000000 0.00000000 1.91717357 -1.37779065
|
||
36 13.97876914 -0.00000000 0.00000000 4.69758330 2.02351845
|
||
37 -3.18391719 0.00000000 -0.00000000 -0.98539393 -0.41150084
|
||
38 -9.22652448 0.00000000 -0.00000000 -3.20626364 -1.37659102
|
||
39 -3.70187955 0.00000000 -0.00000000 -1.19709268 -0.50200204
|
||
40 0.00000000 0.09754146 1.34211200 -0.00000000 0.00000000
|
||
41 0.00000000 -1.34211200 0.09754146 -0.00000000 0.00000000
|
||
42 0.16938178 0.00000000 -0.00000000 -0.92787200 0.69631514
|
||
43 0.00000000 -0.64509671 -8.87614417 0.00000000 0.00000000
|
||
44 0.00000000 8.87614417 -0.64509671 0.00000000 0.00000000
|
||
45 -1.23199570 -0.00000000 0.00000000 6.17031163 -4.56818525
|
||
46 0.00000000 0.04765102 0.65564946 0.00000000 0.00000000
|
||
47 0.00000000 -0.65564946 0.04765102 0.00000000 0.00000000
|
||
48 0.07986618 0.00000000 0.00000000 -0.45810868 0.32372792
|
||
49 -0.54264656 0.00000000 0.00000000 -0.21299303 -0.09666570
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00006451 -0.00088764 0.00000000 0.00000000
|
||
52 -0.54264656 0.00000000 0.00000000 -0.21299303 -0.09666570
|
||
53 0.00000000 0.00088764 -0.00006451 0.00000000 0.00000000
|
||
54 -0.55443562 0.00000000 0.00000000 -0.19755601 -0.09707773
|
||
55 0.90758675 0.00000000 0.00000000 0.33206411 0.13937428
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00005289 0.00072768 0.00000000 0.00000000
|
||
58 0.90758675 0.00000000 0.00000000 0.33206411 0.13937428
|
||
59 0.00000000 -0.00072768 0.00005289 0.00000000 0.00000000
|
||
60 0.91649593 0.00000000 0.00000000 0.32124220 0.14263335
|
||
61 0.00000000 0.36179119 4.97803003 -0.00000000 0.00000000
|
||
62 0.00000000 -2.22624271 0.16179794 -0.00000000 0.00000000
|
||
63 0.31627935 0.00000000 -0.00000000 -1.55089494 1.14476549
|
||
64 0.00000000 0.16179794 2.22624271 -0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.16178523 2.22606786 -0.00000000 0.00000000
|
||
67 0.00000000 -4.97803003 0.36179119 -0.00000000 -0.00000000
|
||
68 0.31627935 0.00000000 -0.00000000 -1.55089494 1.14476549
|
||
69 0.00000000 -2.22606786 0.16178523 -0.00000000 0.00000000
|
||
70 0.70422941 0.00000000 -0.00000000 -3.46282089 2.56163125
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.19836344 53.07082570 55.31306691
|
||
2 0.00000000 0.00000000 0.01649023 -25.77340565 -26.74606687
|
||
3 0.00000000 0.00000000 0.21841475 -31.18935319 -32.74606294
|
||
4 0.00000000 0.00000000 -0.02466464 -14.98058845 -15.45222738
|
||
5 -0.14777469 1.33026369 0.00000000 0.00000000 0.00000000
|
||
6 -1.33026369 -0.14777469 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.32402268 0.06240612 -0.00049780
|
||
8 0.98077311 -8.82889254 0.00000000 0.00000000 0.00000000
|
||
9 8.82889254 0.98077311 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.31359510 -0.22959021 -0.00217587
|
||
11 -0.07278424 0.65520168 0.00000000 0.00000000 0.00000000
|
||
12 -0.65520168 -0.07278424 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.68465291 0.01961383 0.02947596
|
||
14 0.00000000 0.00000000 -0.00361680 3.45241741 3.57077174
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00013289 -0.00119626 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00361680 3.45241741 3.57077174
|
||
18 0.00119626 0.00013289 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.03896140 3.44367073 3.57545522
|
||
20 0.00000000 0.00000000 -0.00953139 3.18138289 3.37391988
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00010851 0.00097684 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00953139 3.18138289 3.37391988
|
||
24 -0.00097684 -0.00010851 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.04584806 3.19038059 3.37196720
|
||
26 -0.54989318 4.95012329 0.00000000 0.00000000 0.00000000
|
||
27 -2.21376244 -0.24591971 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.05351178 0.04576282 0.00045563
|
||
29 -0.24591971 2.21376244 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.24594506 2.21399067 0.00000000 0.00000000 0.00000000
|
||
32 -4.95012329 -0.54989318 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.05351178 0.04576282 0.00045563
|
||
34 -2.21399067 -0.24594506 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.60014288 0.10806823 -0.00377461
|
||
36 0.00000000 0.00000000 -0.33021241 54.38823802 -54.01468701
|
||
37 0.00000000 0.00000000 0.08846882 -26.41099108 26.11625348
|
||
38 0.00000000 0.00000000 0.14850530 -31.97013767 31.98361220
|
||
39 0.00000000 0.00000000 0.16740810 -15.34841690 15.08565429
|
||
40 0.03234649 -0.29118225 0.00000000 0.00000000 0.00000000
|
||
41 0.29118225 0.03234649 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.88248878 -0.06233958 -0.00199640
|
||
43 -0.20432887 1.83936288 0.00000000 0.00000000 0.00000000
|
||
44 -1.83936288 -0.20432887 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 5.25872545 0.22941998 0.00333619
|
||
46 0.01623671 -0.14616242 0.00000000 0.00000000 0.00000000
|
||
47 0.14616242 0.01623671 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.47428971 -0.02029900 0.02899753
|
||
49 0.00000000 0.00000000 0.03234976 3.53764014 -3.48654660
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00057519 -0.00517784 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.03234976 3.53764014 -3.48654660
|
||
53 0.00517784 0.00057519 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.02235673 3.52902006 -3.49143221
|
||
55 0.00000000 0.00000000 -0.03368894 3.26212775 -3.29640232
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00047507 0.00427654 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.03368894 3.26212775 -3.29640232
|
||
59 -0.00427654 -0.00047507 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.01342935 3.27107237 -3.29423516
|
||
61 0.11330302 -1.01995069 0.00000000 0.00000000 0.00000000
|
||
62 0.45613581 0.05067065 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.27998812 -0.04572607 -0.00064165
|
||
64 0.05067065 -0.45613581 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.05078382 -0.45715456 0.00000000 0.00000000 0.00000000
|
||
67 1.01995069 0.11330302 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.27998812 -0.04572607 -0.00064165
|
||
69 0.45715456 0.05078382 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -2.87331291 -0.10787114 -0.00636806
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.01044168 -0.06862600 0.07190957 -0.02697940 -0.12875091
|
||
2 -0.00495071 0.00429804 0.24197282 -0.03444896 -0.03308926
|
||
3 -0.00762775 -0.09399228 -2.60931545 0.24075059 0.34360383
|
||
4 -0.00254172 0.02353355 2.04611419 -0.31231951 -0.07871638
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
61 62 63 64 65
|
||
1 -13.97876914 0.00000000 0.00000000 -4.69758330 -2.02351845
|
||
2 3.18391719 0.00000000 0.00000000 0.98539393 0.41150084
|
||
3 9.22652448 0.00000000 -0.00000000 3.20626364 1.37659102
|
||
4 3.70187955 0.00000000 0.00000000 1.19709268 0.50200204
|
||
5 0.00000000 0.00766637 -1.34563003 -0.00000000 0.00000000
|
||
6 0.00000000 -1.34563003 -0.00766637 0.00000000 0.00000000
|
||
7 0.16938178 0.00000000 0.00000000 -0.92787200 0.69631514
|
||
8 0.00000000 -0.05070204 8.89941090 0.00000000 0.00000000
|
||
9 0.00000000 8.89941090 0.05070204 0.00000000 0.00000000
|
||
10 -1.23199570 -0.00000000 -0.00000000 6.17031163 -4.56818525
|
||
11 0.00000000 0.00374518 -0.65736809 0.00000000 0.00000000
|
||
12 0.00000000 -0.65736809 -0.00374518 0.00000000 0.00000000
|
||
13 0.07986618 0.00000000 0.00000000 -0.45810868 0.32372792
|
||
14 0.54264656 0.00000000 0.00000000 0.21299303 0.09666570
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000507 -0.00088997 0.00000000 0.00000000
|
||
17 0.54264656 0.00000000 0.00000000 0.21299303 0.09666570
|
||
18 0.00000000 -0.00088997 -0.00000507 0.00000000 0.00000000
|
||
19 0.55443562 0.00000000 0.00000000 0.19755601 0.09707773
|
||
20 -0.90758675 0.00000000 0.00000000 -0.33206411 -0.13937428
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00000416 0.00072959 0.00000000 0.00000000
|
||
23 -0.90758675 0.00000000 0.00000000 -0.33206411 -0.13937428
|
||
24 0.00000000 0.00072959 0.00000416 0.00000000 0.00000000
|
||
25 -0.91649593 0.00000000 0.00000000 -0.32124220 -0.14263335
|
||
26 0.00000000 0.02843535 -4.99107877 -0.00000000 0.00000000
|
||
27 0.00000000 -2.23207828 -0.01271668 0.00000000 0.00000000
|
||
28 0.31627935 0.00000000 0.00000000 -1.55089494 1.14476549
|
||
29 0.00000000 0.01271668 -2.23207828 -0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.01271568 -2.23190298 -0.00000000 0.00000000
|
||
32 0.00000000 -4.99107877 -0.02843535 -0.00000000 0.00000000
|
||
33 0.31627935 0.00000000 0.00000000 -1.55089494 1.14476549
|
||
34 0.00000000 -2.23190298 -0.01271568 0.00000000 0.00000000
|
||
35 0.70422941 0.00000000 0.00000000 -3.46282089 2.56163125
|
||
36 -4.75074182 -0.00000000 -0.00000000 7.56482232 11.89107748
|
||
37 1.15283255 0.00000000 0.00000000 -1.69682648 -2.64750104
|
||
38 3.05244148 0.00000000 0.00000000 -5.01622649 -7.88633725
|
||
39 1.30056712 0.00000000 0.00000000 -1.95995616 -3.14386867
|
||
40 0.00000000 0.00134392 -0.23588931 0.00000000 0.00000000
|
||
41 0.00000000 -0.23588931 -0.00134392 0.00000000 0.00000000
|
||
42 -0.11665077 0.00000000 0.00000000 0.46331664 -0.34354449
|
||
43 0.00000000 -0.00942518 1.65434261 0.00000000 0.00000000
|
||
44 0.00000000 1.65434261 0.00942518 0.00000000 0.00000000
|
||
45 0.91677804 0.00000000 0.00000000 -3.35148640 2.42475133
|
||
46 0.00000000 0.00064010 -0.11235240 0.00000000 0.00000000
|
||
47 0.00000000 -0.11235240 -0.00064010 0.00000000 0.00000000
|
||
48 -0.06617712 0.00000000 0.00000000 0.19890168 -0.16021591
|
||
49 0.15703021 0.00000000 0.00000000 -0.29328717 -0.49122176
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00003092 0.00542641 0.00000000 0.00000000
|
||
52 0.15703021 0.00000000 0.00000000 -0.29328717 -0.49122176
|
||
53 0.00000000 0.00542641 0.00003092 0.00000000 0.00000000
|
||
54 0.17568180 0.00000000 0.00000000 -0.32544686 -0.46887373
|
||
55 -0.28583152 0.00000000 0.00000000 0.48168346 0.78840839
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00002505 -0.00439707 0.00000000 0.00000000
|
||
58 -0.28583152 0.00000000 0.00000000 0.48168346 0.78840839
|
||
59 0.00000000 -0.00439707 -0.00002505 0.00000000 0.00000000
|
||
60 -0.29769612 0.00000000 0.00000000 0.50978805 0.77058096
|
||
61 0.00000000 0.00535173 -0.93935476 0.00000000 0.00000000
|
||
62 0.00000000 -0.42009222 -0.00239336 0.00000000 0.00000000
|
||
63 -0.23883472 0.00000000 0.00000000 0.85990727 -0.61855720
|
||
64 0.00000000 0.00239336 -0.42009222 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00238748 -0.41905960 0.00000000 0.00000000
|
||
67 0.00000000 -0.93935476 -0.00535173 0.00000000 0.00000000
|
||
68 -0.23883472 0.00000000 0.00000000 0.85990727 -0.61855720
|
||
69 0.00000000 -0.41905960 -0.00238748 0.00000000 0.00000000
|
||
70 -0.52779827 0.00000000 -0.00000000 1.91717357 -1.37779065
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.33021241 54.38823801 54.01468701
|
||
2 0.00000000 0.00000000 0.08846882 -26.41099107 -26.11625348
|
||
3 0.00000000 0.00000000 0.14850530 -31.97013767 -31.98361220
|
||
4 0.00000000 0.00000000 0.16740810 -15.34841690 -15.08565429
|
||
5 -0.03220675 -0.29119774 0.00000000 0.00000000 0.00000000
|
||
6 -0.29119774 0.03220675 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.88248878 0.06233958 -0.00199640
|
||
8 0.20344611 1.83946073 0.00000000 0.00000000 0.00000000
|
||
9 1.83946073 -0.20344611 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -5.25872545 -0.22941998 0.00333619
|
||
11 -0.01616656 -0.14617019 0.00000000 0.00000000 0.00000000
|
||
12 -0.14617019 0.01616656 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.47428971 0.02029900 0.02899753
|
||
14 0.00000000 0.00000000 0.03234976 3.53764014 3.48654660
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00057270 0.00517811 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.03234976 3.53764014 3.48654660
|
||
18 0.00517811 -0.00057270 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.02235673 3.52902006 3.49143221
|
||
20 0.00000000 0.00000000 -0.03368894 3.26212774 3.29640232
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00047301 -0.00427676 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.03368894 3.26212774 3.29640232
|
||
24 -0.00427676 0.00047301 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.01342935 3.27107237 3.29423516
|
||
26 -0.11281352 -1.02000495 0.00000000 0.00000000 0.00000000
|
||
27 -0.45616008 0.05045174 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.27998812 0.04572607 -0.00064165
|
||
29 -0.05045174 -0.45616008 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.05056442 -0.45717887 0.00000000 0.00000000 0.00000000
|
||
32 -1.02000495 0.11281352 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.27998812 0.04572607 -0.00064165
|
||
34 -0.45717887 0.05056442 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.87331291 0.10787114 -0.00636806
|
||
36 0.00000000 -0.00000000 -0.19836344 53.07082570 -55.31306690
|
||
37 0.00000000 0.00000000 0.01649023 -25.77340565 26.74606687
|
||
38 0.00000000 0.00000000 0.21841475 -31.18935319 32.74606294
|
||
39 0.00000000 0.00000000 -0.02466464 -14.98058845 15.45222738
|
||
40 0.14713626 1.33033446 0.00000000 0.00000000 0.00000000
|
||
41 1.33033446 -0.14713626 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.32402268 -0.06240612 -0.00049780
|
||
43 -0.97653589 -8.82936221 0.00000000 0.00000000 0.00000000
|
||
44 -8.82936221 0.97653589 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -8.31359510 0.22959021 -0.00217587
|
||
46 0.07246979 0.65523654 0.00000000 0.00000000 0.00000000
|
||
47 0.65523654 -0.07246979 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.68465291 -0.01961383 0.02947596
|
||
49 0.00000000 0.00000000 -0.00361680 3.45241741 -3.57077174
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00013231 0.00119632 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00361680 3.45241741 -3.57077174
|
||
53 0.00119632 -0.00013231 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.03896140 3.44367073 -3.57545522
|
||
55 0.00000000 0.00000000 -0.00953139 3.18138289 -3.37391987
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00010804 -0.00097689 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00953139 3.18138289 -3.37391987
|
||
59 -0.00097689 0.00010804 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.04584806 3.19038059 -3.37196720
|
||
61 0.54751748 4.95038662 0.00000000 0.00000000 0.00000000
|
||
62 2.21388020 -0.24485726 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.05351178 -0.04576282 0.00045563
|
||
64 0.24485726 2.21388020 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.24488251 2.21410844 0.00000000 0.00000000 0.00000000
|
||
67 4.95038662 -0.54751748 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.05351178 -0.04576282 0.00045563
|
||
69 2.21410844 -0.24488251 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.60014288 -0.10806823 -0.00377461
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49992344
|
||
2 0.04737867
|
||
3 0.25176059
|
||
4 0.35634325
|
||
5 0.43755520
|
||
6 0.47559108
|
||
7 0.47559108
|
||
8 0.54735072
|
||
9 0.54735072
|
||
10 0.64421685
|
||
11 1.12226383
|
||
12 1.22367784
|
||
13 1.78462569
|
||
14 1.82068065
|
||
15 1.82068065
|
||
16 1.89929005
|
||
17 1.89929005
|
||
18 1.96827199
|
||
19 2.06809403
|
||
20 2.06809403
|
||
21 2.06874641
|
||
22 2.06874641
|
||
23 2.09239804
|
||
24 2.11284626
|
||
25 2.11284626
|
||
26 2.11331472
|
||
27 2.11331472
|
||
28 2.16948859
|
||
29 3.04649785
|
||
30 3.14590876
|
||
31 4.41451930
|
||
32 4.42537248
|
||
33 4.42537248
|
||
34 4.48573998
|
||
35 4.48573998
|
||
36 4.59925435
|
||
37 6.05491868
|
||
38 6.05491868
|
||
39 6.05491972
|
||
40 6.05491972
|
||
41 6.05493386
|
||
42 6.05493386
|
||
43 6.05562257
|
||
44 6.08659982
|
||
45 6.08659982
|
||
46 6.08660139
|
||
47 6.08660139
|
||
48 6.08660932
|
||
49 6.08660932
|
||
50 6.08727750
|
||
51 8.12072422
|
||
52 8.12072422
|
||
53 8.12078404
|
||
54 8.12078404
|
||
55 8.12540734
|
||
56 8.16483772
|
||
57 8.16483772
|
||
58 8.16491977
|
||
59 8.16491977
|
||
60 8.17231894
|
||
61 9.63218279
|
||
62 9.69869306
|
||
63 9.69869306
|
||
64 9.69925154
|
||
65 9.71465549
|
||
66 9.74517838
|
||
67 9.74517838
|
||
68 9.79196054
|
||
69 22.19764411
|
||
70 22.69336098
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49992344
|
||
2 0.04737867
|
||
3 0.25176059
|
||
4 0.35634325
|
||
5 0.43755520
|
||
6 0.47559108
|
||
7 0.47559108
|
||
8 0.54735072
|
||
9 0.54735072
|
||
10 0.64421685
|
||
11 1.12226383
|
||
12 1.22367784
|
||
13 1.78462569
|
||
14 1.82068065
|
||
15 1.82068065
|
||
16 1.89929005
|
||
17 1.89929005
|
||
18 1.96827199
|
||
19 2.06809403
|
||
20 2.06809403
|
||
21 2.06874641
|
||
22 2.06874641
|
||
23 2.09239804
|
||
24 2.11284626
|
||
25 2.11284626
|
||
26 2.11331472
|
||
27 2.11331472
|
||
28 2.16948859
|
||
29 3.04649785
|
||
30 3.14590876
|
||
31 4.41451930
|
||
32 4.42537248
|
||
33 4.42537248
|
||
34 4.48573998
|
||
35 4.48573998
|
||
36 4.59925435
|
||
37 6.05491868
|
||
38 6.05491868
|
||
39 6.05491972
|
||
40 6.05491972
|
||
41 6.05493386
|
||
42 6.05493386
|
||
43 6.05562257
|
||
44 6.08659982
|
||
45 6.08659982
|
||
46 6.08660139
|
||
47 6.08660139
|
||
48 6.08660932
|
||
49 6.08660932
|
||
50 6.08727750
|
||
51 8.12072422
|
||
52 8.12072422
|
||
53 8.12078404
|
||
54 8.12078404
|
||
55 8.12540734
|
||
56 8.16483772
|
||
57 8.16483772
|
||
58 8.16491977
|
||
59 8.16491977
|
||
60 8.17231894
|
||
61 9.63218279
|
||
62 9.69869306
|
||
63 9.69869306
|
||
64 9.69925154
|
||
65 9.71465549
|
||
66 9.74517838
|
||
67 9.74517838
|
||
68 9.79196054
|
||
69 22.19764411
|
||
70 22.69336098
|
||
|
||
Total CPU time for UHF = 1.574 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.875 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 | 0.549794 | 14.960667 |
|
||
| 2 | 0.550490 | 14.979591 |
|
||
| 3 | 0.796292 | 21.668196 |
|
||
| 4 | 0.796609 | 21.676836 |
|
||
| 5 | 0.859194 | 23.379862 |
|
||
| 6 | 0.859759 | 23.395242 |
|
||
| 7 | 0.965298 | 26.267098 |
|
||
| 8 | 0.978716 | 26.632225 |
|
||
| 9 | 1.024980 | 27.891119 |
|
||
| 10 | 1.024980 | 27.891119 |
|
||
| 11 | 1.033013 | 28.109713 |
|
||
| 12 | 1.033013 | 28.109713 |
|
||
| 13 | 1.057401 | 28.773358 |
|
||
| 14 | 1.057401 | 28.773358 |
|
||
| 15 | 1.057582 | 28.778265 |
|
||
| 16 | 1.057582 | 28.778265 |
|
||
| 17 | 1.172042 | 31.892881 |
|
||
| 18 | 1.172419 | 31.903159 |
|
||
| 19 | 1.689663 | 45.978074 |
|
||
| 20 | 1.691565 | 46.029834 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603610 -13.603610| 0.028200 0.028200| 0.963504 0.963504| -13.576438 -13.576438|
|
||
| 2| 1.289239 1.289239| -0.767959 -0.767959| 0.981758 0.981758| 0.535290 0.535290|
|
||
| 3| 6.850755 6.850755| -0.177569 -0.177569| 0.993411 0.993411| 6.674355 6.674355|
|
||
| 4| 9.696594 9.696594| -0.985567 -0.985567| 0.968567 0.968567| 8.742005 8.742005|
|
||
| 5| 11.906483 11.906483| -0.368744 -0.368744| 0.986549 0.986549| 11.542699 11.542699|
|
||
| 6| 12.941493 12.941493| -0.303266 -0.303266| 0.989866 0.989866| 12.641300 12.641300|
|
||
| 7| 12.941493 12.941493| -0.303266 -0.303266| 0.989866 0.989866| 12.641300 12.641300|
|
||
| 8| 14.894172 14.894172| -0.575480 -0.575480| 0.978206 0.978206| 14.331234 14.331234|
|
||
| 9| 14.894172 14.894172| -0.575480 -0.575480| 0.978206 0.978206| 14.331234 14.331234|
|
||
| 10| 17.530033 17.530033| -0.593099 -0.593099| 0.961083 0.961083| 16.960016 16.960016|
|
||
| 11| 30.538354 30.538354| -0.509856 -0.509856| 0.727364 0.727364| 30.167503 30.167503|
|
||
| 12| 33.297970 33.297970| -0.349489 -0.349489| 0.421256 0.421256| 33.150746 33.150746|
|
||
| 13| 48.562139 48.562139| -0.794518 -0.794518| 0.754404 0.754404| 47.962751 47.962751|
|
||
| 14| 49.543244 49.543244| -0.851112 -0.851112| 0.945118 0.945118| 48.738843 48.738843|
|
||
| 15| 49.543244 49.543244| -0.851112 -0.851112| 0.945118 0.945118| 48.738843 48.738843|
|
||
| 16| 51.682315 51.682315| -1.060340 -1.060340| 0.931074 0.931074| 50.695060 50.695060|
|
||
| 17| 51.682315 51.682315| -1.060340 -1.060340| 0.931074 0.931074| 50.695060 50.695060|
|
||
| 18| 53.559409 53.559409| -0.920894 -0.920894| 0.844144 0.844144| 52.782041 52.782041|
|
||
| 19| 56.275705 56.275705| -0.571436 -0.571436| 0.954700 0.954700| 55.730155 55.730155|
|
||
| 20| 56.275705 56.275705| -0.571436 -0.571436| 0.954700 0.954700| 55.730155 55.730155|
|
||
| 21| 56.293457 56.293457| -0.539693 -0.539693| 0.946999 0.946999| 55.782368 55.782368|
|
||
| 22| 56.293457 56.293457| -0.539693 -0.539693| 0.946999 0.946999| 55.782368 55.782368|
|
||
| 23| 56.937051 56.937051| -0.694221 -0.694221| 0.854247 0.854247| 56.344015 56.344015|
|
||
| 24| 57.493475 57.493475| -0.671461 -0.671461| 0.949969 0.949969| 56.855608 56.855608|
|
||
| 25| 57.493475 57.493475| -0.671461 -0.671461| 0.949969 0.949969| 56.855608 56.855608|
|
||
| 26| 57.506223 57.506223| -0.641572 -0.641572| 0.940508 0.940508| 56.902819 56.902819|
|
||
| 27| 57.506223 57.506223| -0.641572 -0.641572| 0.940508 0.940508| 56.902819 56.902819|
|
||
| 28| 59.034791 59.034791| -1.071601 -1.071601| 0.593705 0.593705| 58.398576 58.398576|
|
||
| 29| 82.899429 82.899429| 0.502119 0.502119| 0.600776 0.600776| 83.201090 83.201090|
|
||
| 30| 85.604538 85.604538| 1.171971 1.171971| 0.104725 0.104725| 85.727272 85.727272|
|
||
| 31| 120.125189 120.125189| -0.511154 -0.511154| 0.825187 0.825187| 119.703391 119.703391|
|
||
| 32| 120.420519 120.420519| -0.727828 -0.727828| 0.735314 0.735314| 119.885336 119.885336|
|
||
| 33| 120.420519 120.420519| -0.727828 -0.727828| 0.735314 0.735314| 119.885336 119.885336|
|
||
| 34| 122.063202 122.063202| -0.779309 -0.779309| 0.871478 0.871478| 121.384051 121.384051|
|
||
| 35| 122.063202 122.063202| -0.779309 -0.779309| 0.871478 0.871478| 121.384051 121.384051|
|
||
| 36| 125.152086 125.152086| -0.812806 -0.812806| 0.883581 0.883581| 124.433905 124.433905|
|
||
| 37| 164.762730 164.762730| -0.781245 -0.781245| 0.958920 0.958920| 164.013578 164.013578|
|
||
| 38| 164.762730 164.762730| -0.781245 -0.781245| 0.958920 0.958920| 164.013578 164.013578|
|
||
| 39| 164.762758 164.762758| -0.779461 -0.779461| 0.958866 0.958866| 164.015360 164.015360|
|
||
| 40| 164.762758 164.762758| -0.779461 -0.779461| 0.958866 0.958866| 164.015360 164.015360|
|
||
| 41| 164.763143 164.763143| -0.777080 -0.777080| 0.958698 0.958698| 164.018157 164.018157|
|
||
| 42| 164.763143 164.763143| -0.777080 -0.777080| 0.958698 0.958698| 164.018157 164.018157|
|
||
| 43| 164.781883 164.781883| -0.776320 -0.776320| 0.958069 0.958069| 164.038116 164.038116|
|
||
| 44| 165.624817 165.624817| -0.817785 -0.817785| 0.956751 0.956751| 164.842401 164.842401|
|
||
| 45| 165.624817 165.624817| -0.817785 -0.817785| 0.956751 0.956751| 164.842401 164.842401|
|
||
| 46| 165.624860 165.624860| -0.819588 -0.819588| 0.956810 0.956810| 164.840670 164.840670|
|
||
| 47| 165.624860 165.624860| -0.819588 -0.819588| 0.956810 0.956810| 164.840670 164.840670|
|
||
| 48| 165.625076 165.625076| -0.815523 -0.815523| 0.956466 0.956466| 164.845056 164.845056|
|
||
| 49| 165.625076 165.625076| -0.815523 -0.815523| 0.956466 0.956466| 164.845056 164.845056|
|
||
| 50| 165.643258 165.643258| -0.816480 -0.816480| 0.952134 0.952134| 164.865859 164.865859|
|
||
| 51| 220.976162 220.976162| -2.247058 -2.247058| 0.865722 0.865722| 219.030835 219.030835|
|
||
| 52| 220.976162 220.976162| -2.247058 -2.247058| 0.865722 0.865722| 219.030835 219.030835|
|
||
| 53| 220.977789 220.977789| -2.221809 -2.221809| 0.862432 0.862432| 219.061631 219.061631|
|
||
| 54| 220.977789 220.977789| -2.221809 -2.221809| 0.862432 0.862432| 219.061631 219.061631|
|
||
| 55| 221.103596 221.103596| -2.223759 -2.223759| 0.858952 0.858952| 219.193493 219.193493|
|
||
| 56| 222.176551 222.176551| -2.342011 -2.342011| 0.858899 0.858899| 220.165001 220.165001|
|
||
| 57| 222.176551 222.176551| -2.342011 -2.342011| 0.858899 0.858899| 220.165001 220.165001|
|
||
| 58| 222.178784 222.178784| -2.317630 -2.317630| 0.857363 0.857363| 220.191733 220.191733|
|
||
| 59| 222.178784 222.178784| -2.317630 -2.317630| 0.857363 0.857363| 220.191733 220.191733|
|
||
| 60| 222.380125 222.380125| -2.327619 -2.327619| 0.828649 0.828649| 220.451346 220.451346|
|
||
| 61| 262.105044 262.105044| -2.738554 -2.738554| 0.877449 0.877449| 259.702103 259.702103|
|
||
| 62| 263.914881 263.914881| -1.719768 -1.719768| 0.928045 0.928045| 262.318859 262.318859|
|
||
| 63| 263.914881 263.914881| -1.719768 -1.719768| 0.928045 0.928045| 262.318859 262.318859|
|
||
| 64| 263.930078 263.930078| -2.179773 -2.179773| 0.849710 0.849710| 262.077903 262.077903|
|
||
| 65| 264.349241 264.349241| -2.738298 -2.738298| 0.500787 0.500787| 262.977935 262.977935|
|
||
| 66| 265.179811 265.179811| -1.796312 -1.796312| 0.923925 0.923925| 263.520153 263.520153|
|
||
| 67| 265.179811 265.179811| -1.796312 -1.796312| 0.923925 0.923925| 263.520153 263.520153|
|
||
| 68| 266.452818 266.452818| -1.888523 -1.888523| 0.850139 0.850139| 264.847311 264.847311|
|
||
| 69| 604.028663 604.028663| -0.823221 -0.823221| 0.973597 0.973597| 603.227176 603.227176|
|
||
| 70| 617.517806 617.517806| -1.815025 -1.815025| 0.761060 0.761060| 616.136463 616.136463|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.576438 eV
|
||
UG0W0 LUMO energy: 0.535290 eV
|
||
UG0W0 HOMO-LUMO gap : 14.111728 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028372 au
|
||
RPA@UG0W0 correlation energy: -0.028391 au
|
||
GM@UG0W0 total energy : -1.054253 au
|
||
GM@UG0W0 correlation energy: -0.054272 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.347119 | 9.445587 |
|
||
| 2 | 0.347736 | 9.462369 |
|
||
| 3 | 0.484475 | 13.183223 |
|
||
| 4 | 0.486666 | 13.242847 |
|
||
| 5 | 0.577933 | 15.726354 |
|
||
| 6 | 0.591649 | 16.099586 |
|
||
| 7 | 0.603440 | 16.420439 |
|
||
| 8 | 0.603440 | 16.420439 |
|
||
| 9 | 0.612203 | 16.658885 |
|
||
| 10 | 0.612203 | 16.658885 |
|
||
| 11 | 0.687789 | 18.715685 |
|
||
| 12 | 0.690059 | 18.777449 |
|
||
| 13 | 0.860529 | 23.416174 |
|
||
| 14 | 0.860529 | 23.416174 |
|
||
| 15 | 0.860820 | 23.424106 |
|
||
| 16 | 0.860820 | 23.424106 |
|
||
| 17 | 0.900190 | 24.495426 |
|
||
| 18 | 0.902669 | 24.562883 |
|
||
| 19 | 1.242663 | 33.814576 |
|
||
| 20 | 1.243030 | 33.824579 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.533313 0.284422 0.065936
|
||
3 -0.000000 -0.000000 0.325339 0.105845 0.034186
|
||
4 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
5 -0.000000 -0.000000 -1.144954 1.310920 0.505082
|
||
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 -0.000000 0.000000 0.000000
|
||
9 0.154299 -1.327360 0.000000 1.785693 0.728804
|
||
10 -1.327360 -0.154299 0.000000 1.785693 0.728804
|
||
11 0.000000 0.000000 -0.341443 0.116583 0.053456
|
||
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 0.006054 0.004161 0.000000 0.000054 0.000031
|
||
14 -0.004161 0.006054 0.000000 0.000054 0.000031
|
||
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 -0.207856 0.043204 0.025999
|
||
19 -0.000000 -0.000000 0.000748 0.000001 0.000000
|
||
20 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.445587 eV f = 0.0000 <S**2> = 0.2367
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698678
|
||
1B -> 2B = 0.698678
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.462369 eV f = 0.0659 <S**2> = 0.2539
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.699010
|
||
1B -> 2B = -0.699010
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.183223 eV f = 0.0342 <S**2> = 0.9793
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697739
|
||
1B -> 3B = -0.697739
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.242847 eV f = 0.0000 <S**2> = 0.9823
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.697983
|
||
1B -> 3B = -0.697983
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.726354 eV f = 0.5051 <S**2> = 0.9132
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.431859
|
||
1A -> 5A = 0.514961
|
||
1A -> 10A = -0.188618
|
||
1B -> 4B = -0.431859
|
||
1B -> 5B = -0.514961
|
||
1B -> 10B = 0.188618
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.099586 eV f = 0.0000 <S**2> = 0.8696
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.461091
|
||
1A -> 5A = -0.495455
|
||
1A -> 10A = 0.186491
|
||
1B -> 4B = -0.461091
|
||
1B -> 5B = -0.495455
|
||
1B -> 10B = 0.186491
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.420439 eV f = 0.0000 <S**2> = 1.0059
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.518504
|
||
1A -> 7A = -0.468828
|
||
1B -> 6B = 0.642263
|
||
1B -> 7B = 0.275943
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.420439 eV f = 0.0000 <S**2> = 1.0059
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.468828
|
||
1A -> 7A = 0.518504
|
||
1B -> 6B = 0.275943
|
||
1B -> 7B = -0.642263
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.658885 eV f = 0.7288 <S**2> = 0.9957
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.684581
|
||
1A -> 7A = 0.133384
|
||
1A -> 8A = -0.106823
|
||
1B -> 6B = 0.690928
|
||
1B -> 8B = 0.107895
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.658885 eV f = 0.7288 <S**2> = 0.9957
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.133384
|
||
1A -> 7A = -0.684581
|
||
1A -> 9A = 0.106823
|
||
1B -> 7B = -0.690928
|
||
1B -> 9B = -0.107895
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.715685 eV f = 0.0535 <S**2> = 0.9078
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.556430
|
||
1A -> 5A = 0.424762
|
||
1B -> 4B = 0.556430
|
||
1B -> 5B = -0.424762
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.777449 eV f = 0.0000 <S**2> = 0.9013
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.532537
|
||
1A -> 5A = -0.452873
|
||
1B -> 4B = 0.532537
|
||
1B -> 5B = -0.452873
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.416174 eV f = 0.0000 <S**2> = 1.0042
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.515204
|
||
1A -> 9A = 0.470708
|
||
1B -> 7B = 0.106836
|
||
1B -> 8B = 0.501254
|
||
1B -> 9B = -0.485537
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.416174 eV f = 0.0000 <S**2> = 1.0042
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.470708
|
||
1A -> 9A = -0.515204
|
||
1B -> 6B = -0.106836
|
||
1B -> 8B = 0.485537
|
||
1B -> 9B = 0.501254
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.424106 eV f = 0.0000 <S**2> = 0.9941
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.442115
|
||
1A -> 9A = -0.542005
|
||
1B -> 7B = 0.101322
|
||
1B -> 8B = 0.426116
|
||
1B -> 9B = -0.554672
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.424106 eV f = 0.0000 <S**2> = 0.9941
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.542005
|
||
1A -> 9A = -0.442115
|
||
1B -> 6B = 0.101322
|
||
1B -> 8B = -0.554672
|
||
1B -> 9B = -0.426116
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.495426 eV f = 0.0000 <S**2> = 1.0291
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.199655
|
||
1A -> 10A = -0.674425
|
||
1B -> 5B = -0.199655
|
||
1B -> 10B = -0.674425
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.562883 eV f = 0.0260 <S**2> = 0.9591
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.197475
|
||
1A -> 10A = -0.675201
|
||
1B -> 5B = 0.197475
|
||
1B -> 10B = 0.675201
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.814576 eV f = 0.0000 <S**2> = 1.0071
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.700100
|
||
1B -> 11B = -0.700100
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.824579 eV f = 0.0000 <S**2> = 0.9937
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.699496
|
||
1B -> 11B = 0.699496
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.142330
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999812730
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.523 seconds
|
||
|
||
Total CPU time for QuAcK = 18.935 seconds
|
||
|