2685 lines
195 KiB
Plaintext
2685 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000096 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.325448 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.5746920701
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------------------
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Nuclear repulsion energy = 0.1793821053
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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
|
||
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
|
||
Exponents Contraction
|
||
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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Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.064 seconds
|
||
|
||
|
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Lowdin orthogonalization
|
||
|
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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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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9900997113 | -0.6256542687 | 1.000000 |
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||
| 2 | -0.9980926491 | -0.6270210872 | 0.017987 |
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||
| 3 | -0.9990380301 | -0.6270922613 | 0.007295 |
|
||
| 4 | -0.9991676885 | -0.6270971958 | 0.002916 |
|
||
| 5 | -0.9991865549 | -0.6270992539 | 0.001157 |
|
||
| 6 | -0.9991893680 | -0.6271004017 | 0.000458 |
|
||
| 7 | -0.9991897928 | -0.6271009370 | 0.000181 |
|
||
| 8 | -0.9991898575 | -0.6271011632 | 0.000072 |
|
||
| 9 | -0.9991898674 | -0.6271012545 | 0.000028 |
|
||
| 10 | -0.9991898689 | -0.6271012906 | 0.000011 |
|
||
| 11 | -0.9991898692 | -0.6271013047 | 0.000005 |
|
||
| 12 | -0.9991898692 | -0.6271013102 | 0.000002 |
|
||
| 13 | -0.9991898692 | -0.6271013123 | 0.000001 |
|
||
| 14 | -0.9991898692 | -0.6271013131 | 0.000000 |
|
||
| 15 | -0.9991898692 | -0.6271013134 | 0.000000 |
|
||
| 16 | -0.9991898692 | -0.6271013136 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3568792421 au
|
||
One-electron a energy: -1.3568792421 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0052791270 au
|
||
Kinetic a energy: 1.0052791270 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3621583692 au
|
||
Potential a energy: -2.3621583692 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1783072676 au
|
||
Two-electron aa energy: 0.1783072676 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8054085812 au
|
||
Hartree aa energy: 0.8054085812 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6271013136 au
|
||
Exchange a energy: -0.6271013136 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1785719745 au
|
||
Nuclear repulsion: 0.1793821053 au
|
||
UHF energy: -0.9991898692 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.236051 eV
|
||
UHF LUMO a energy: 6.502211 eV
|
||
UHF HOMOa-LUMOa gap: 19.738262 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.737922 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.70041028 -0.73084432 -0.01975781 0.08168869 0.15331959
|
||
2 -0.00396572 0.00293048 -0.16270542 0.18240409 0.07046193
|
||
3 -0.00514882 0.00419404 1.78712616 -1.92709125 -0.52831354
|
||
4 -0.00905760 -0.00559289 -1.27334919 1.65131236 0.22878183
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00046509 0.00010680 0.01535732 -0.02536463 -0.50087758
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00105360 0.00032945 -0.06123966 0.08442331 1.81293590
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00211003 0.00192680 0.01218494 -0.06608449 -1.01084662
|
||
14 0.00052565 -0.00047348 -0.01602918 0.01795581 0.00270362
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00052565 -0.00047348 -0.01602918 0.01795581 0.00270362
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00042659 -0.00054173 -0.01883991 0.01497416 0.00917625
|
||
20 0.00020568 -0.00090110 -0.19680104 0.19483940 0.07745989
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00020568 -0.00090110 -0.19680104 0.19483940 0.07745989
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00087554 -0.00033090 -0.18574233 0.20615450 0.04720735
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00020552 -0.00003587 0.00993051 -0.01672475 -0.32483009
|
||
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 0.00020552 -0.00003587 0.00993051 -0.01672475 -0.32483009
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00058527 0.00002995 0.02362574 -0.03578900 -0.72935277
|
||
36 0.70040986 0.73084479 -0.01975783 -0.08168868 0.15331956
|
||
37 -0.00396571 -0.00293048 -0.16270532 -0.18240417 0.07046200
|
||
38 -0.00514885 -0.00419402 1.78712507 1.92709219 -0.52831415
|
||
39 -0.00905763 0.00559281 -1.27334826 -1.65131304 0.22878228
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00046507 0.00010684 -0.01535729 -0.02536453 0.50087753
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00105353 0.00032930 0.06123956 0.08442293 -1.81293571
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00210996 0.00192691 -0.01218488 -0.06608427 1.01084649
|
||
49 0.00052565 0.00047348 -0.01602917 -0.01795582 0.00270363
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00052565 0.00047348 -0.01602917 -0.01795582 0.00270363
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00042659 0.00054173 -0.01883991 -0.01497417 0.00917626
|
||
55 0.00020568 0.00090110 -0.19680093 -0.19483950 0.07745995
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00020568 0.00090110 -0.19680093 -0.19483950 0.07745995
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00087555 0.00033090 -0.18574222 -0.20615460 0.04720741
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00020551 -0.00003585 -0.00993049 -0.01672468 0.32483006
|
||
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 -0.00020551 -0.00003585 -0.00993049 -0.01672468 0.32483006
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00058525 0.00003001 -0.02362570 -0.03578885 0.72935269
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.06641502
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08967130
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.68931331
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.60571602
|
||
5 0.45013901 0.28376115 -0.30710913 0.39477273 0.00000000
|
||
6 0.28376115 -0.45013901 0.39477273 0.30710913 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47012593
|
||
8 -1.62599123 -1.02500147 1.10777073 -1.42398138 0.00000000
|
||
9 -1.02500147 1.62599123 -1.42398138 -1.10777073 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.68922843
|
||
11 0.89726675 0.56562404 -0.64837556 0.83345290 0.00000000
|
||
12 0.56562404 -0.89726675 0.83345290 0.64837556 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.11593011
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00116438
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00103926 -0.00065514 -0.00074808 0.00096162 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00116438
|
||
18 -0.00065514 0.00103926 0.00096162 0.00074808 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01033948
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08565647
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00461767 0.00291091 0.00332387 -0.00427267 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08565647
|
||
24 0.00291091 -0.00461767 -0.00427267 -0.00332387 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04041056
|
||
26 0.65594772 0.41350000 -0.44623541 0.57361230 0.00000000
|
||
27 0.18492282 -0.29334874 0.25652722 0.19956254 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30447698
|
||
29 0.29334874 0.18492282 -0.19956254 0.25652722 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.29376013 0.18518216 -0.19926657 0.25614676 0.00000000
|
||
32 0.41350000 -0.65594772 0.57361230 0.44623541 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30447698
|
||
34 0.18518216 -0.29376013 0.25614676 0.19926657 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.67767993
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.06641499
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08967126
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.68931303
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.60571595
|
||
40 0.45013866 0.28376093 0.30710941 -0.39477309 0.00000000
|
||
41 0.28376093 -0.45013866 -0.39477309 -0.30710941 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.47012601
|
||
43 -1.62598997 -1.02500068 -1.10777175 1.42398269 0.00000000
|
||
44 -1.02500068 1.62598997 1.42398269 1.10777175 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.68922873
|
||
46 0.89726600 0.56562357 0.64837611 -0.83345361 0.00000000
|
||
47 0.56562357 -0.89726600 -0.83345361 -0.64837611 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.11593025
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00116438
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00103926 0.00065514 -0.00074808 0.00096162 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00116438
|
||
53 0.00065514 -0.00103926 0.00096162 0.00074808 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01033948
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08565643
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00461768 -0.00291092 0.00332387 -0.00427266 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08565643
|
||
59 -0.00291092 0.00461768 -0.00427266 -0.00332387 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04041054
|
||
61 0.65594721 0.41349968 0.44623582 -0.57361282 0.00000000
|
||
62 0.18492268 -0.29334851 -0.25652745 -0.19956273 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.30447703
|
||
64 0.29334851 0.18492268 0.19956273 -0.25652745 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.29375991 0.18518202 0.19926675 -0.25614700 0.00000000
|
||
67 0.41349968 -0.65594721 -0.57361282 -0.44623582 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.30447703
|
||
69 0.18518202 -0.29375991 -0.25614700 -0.19926675 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.67768005
|
||
11 12 13 14 15
|
||
1 -2.09114731 -2.02303233 -0.12719959 0.00000000 0.00000000
|
||
2 -0.90608878 -0.96136318 -0.10027460 0.00000000 0.00000000
|
||
3 4.84522392 4.83038902 0.32387538 0.00000000 0.00000000
|
||
4 -0.44117612 -0.66340020 -0.00134298 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.97551501 -1.24152502
|
||
6 0.00000000 0.00000000 0.00000000 -1.24152502 -0.97551501
|
||
7 0.06104267 -0.04112679 -1.42940086 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -3.70048168 4.70955399
|
||
9 0.00000000 0.00000000 0.00000000 4.70955399 3.70048168
|
||
10 -0.23506840 0.15613191 5.43665775 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.69100299 -0.87943034
|
||
12 0.00000000 0.00000000 0.00000000 -0.87943034 -0.69100299
|
||
13 0.02288435 -0.08723774 -0.95899481 0.00000000 0.00000000
|
||
14 -0.04178076 -0.04318643 -0.01493730 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00518829 0.00660307
|
||
17 -0.04178076 -0.04318643 -0.01493730 0.00000000 0.00000000
|
||
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53 0.00000000 0.71660155 -0.48474399 0.00000000 0.00000000
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54 -0.87395908 0.00000000 0.00000000 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 -0.42149069 -0.00475487
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57 0.00000000 -0.23586903 -0.34868738 0.00000000 0.00000000
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59 0.00000000 -0.34868738 0.23586903 0.00000000 0.00000000
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60 0.40886479 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.00789503 -0.01167130 0.00000000 0.00000000
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62 0.00000000 -0.00521957 0.00353077 0.00000000 0.00000000
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63 0.02753498 0.00000000 0.00000000 -0.00000026 0.00002322
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64 0.00000000 -0.00353077 -0.00521957 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00002681 0.00000030
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66 0.00000000 -0.00358131 -0.00529429 0.00000000 0.00000000
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68 0.02753498 0.00000000 0.00000000 0.00000026 -0.00002322
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69 0.00000000 -0.00529429 0.00358131 0.00000000 0.00000000
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70 0.06121458 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.46349257
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.17270148
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.29172540
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.07669307
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8 0.00000000 0.00000000 0.01280651 0.04674865 0.00000000
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11 0.00000000 0.00000000 -0.00326597 -0.01192202 0.00000000
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12 0.00000000 0.00000000 -0.01192202 0.00326597 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.11559520
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14 0.00380422 -0.74933477 0.00000000 0.00000000 0.44249773
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23 0.00185357 -0.36510549 0.00000000 0.00000000 -0.19843922
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24 0.00000000 0.00000000 -0.40735574 0.11159267 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.44842261
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26 0.00000000 0.00000000 -0.00425857 -0.01554541 0.00000000
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27 0.00000000 0.00000000 -0.00695212 0.00190449 0.00000000
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28 -0.00000021 0.00004140 0.00000000 0.00000000 0.06572673
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29 0.00000000 0.00000000 -0.00190449 -0.00695212 0.00000000
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30 -0.00004780 -0.00000024 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.00199642 -0.00728771 0.00000000
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32 0.00000000 0.00000000 -0.01554541 0.00425857 0.00000000
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33 0.00000021 -0.00004140 0.00000000 0.00000000 0.06572673
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34 0.00000000 0.00000000 -0.00728771 0.00199642 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.15531333
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.46349176
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.17270115
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.29172499
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.07669284
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40 0.00000000 0.00000000 0.00563903 0.02058459 0.00000000
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41 0.00000000 0.00000000 0.02058459 -0.00563903 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.17393008
|
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43 0.00000000 0.00000000 -0.01280639 -0.04674819 0.00000000
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44 0.00000000 0.00000000 -0.04674819 0.01280639 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.43194719
|
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46 0.00000000 0.00000000 0.00326593 0.01192189 0.00000000
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47 0.00000000 0.00000000 0.01192189 -0.00326593 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.11559514
|
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49 -0.00380511 0.74951029 0.00000000 0.00000000 -0.44249842
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50 -0.86545993 -0.00439376 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.22868393 0.83478344 0.00000000
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52 0.00380511 -0.74951029 0.00000000 0.00000000 -0.44249842
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53 0.00000000 0.00000000 0.83478344 -0.22868393 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.85685387
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55 0.00185400 -0.36519100 0.00000000 0.00000000 0.19843958
|
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56 0.42168624 0.00214081 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.11159410 -0.40736095 0.00000000
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58 -0.00185400 0.36519100 0.00000000 0.00000000 0.19843958
|
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59 0.00000000 0.00000000 -0.40736095 0.11159410 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.44842326
|
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61 0.00000000 0.00000000 0.00425853 0.01554527 0.00000000
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62 0.00000000 0.00000000 0.00695206 -0.00190447 0.00000000
|
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63 -0.00000021 0.00004141 0.00000000 0.00000000 0.06572671
|
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64 0.00000000 0.00000000 0.00190447 0.00695206 0.00000000
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65 -0.00004781 -0.00000024 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 0.00199641 0.00728766 0.00000000
|
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67 0.00000000 0.00000000 0.01554527 -0.00425853 0.00000000
|
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68 0.00000021 -0.00004141 0.00000000 0.00000000 0.06572671
|
||
69 0.00000000 0.00000000 0.00728766 -0.00199641 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.15531330
|
||
61 62 63 64 65
|
||
1 -10.62604803 -10.36596564 0.00000000 0.00000000 0.00000000
|
||
2 2.45280955 2.26984396 0.00000000 0.00000000 0.00000000
|
||
3 6.95867503 6.95341598 0.00000000 0.00000000 0.00000000
|
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4 2.84384248 2.69132756 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.66500954 0.67656295 0.19510718
|
||
6 0.00000000 0.00000000 0.67656295 0.66500954 -0.98123080
|
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7 0.01811358 0.04474182 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 4.44447526 -4.52169046 -1.27165900
|
||
9 0.00000000 0.00000000 -4.52169046 -4.44447526 6.39541297
|
||
10 -0.22165981 -0.23528350 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.32206559 0.32766093 0.09638075
|
||
12 0.00000000 0.00000000 0.32766093 0.32206559 -0.48471696
|
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13 0.00699271 0.01745475 0.00000000 0.00000000 0.00000000
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14 0.39705427 0.44191127 0.00000000 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00503819 0.00512572 -0.00151064
|
||
17 0.39705427 0.44191127 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00512572 0.00503819 0.00759727
|
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19 0.43120220 0.41020918 0.00000000 0.00000000 0.00000000
|
||
20 -0.67118891 -0.70863851 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00419106 -0.00426387 0.00126094
|
||
23 -0.67118891 -0.70863851 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00426387 -0.00419106 -0.00634149
|
||
25 -0.69776685 -0.68454321 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -2.49933950 2.54276127 0.71052066
|
||
27 0.00000000 0.00000000 1.13715741 1.11773860 -1.59804732
|
||
28 0.06548789 0.05178902 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.11773860 1.13715741 0.31775450
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.11655063 1.13594879 0.31810795
|
||
32 0.00000000 0.00000000 2.54276127 2.49933950 -3.57334243
|
||
33 0.06548789 0.05178902 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 1.13594879 1.11655063 -1.59982488
|
||
35 0.13474701 0.12768710 0.00000000 0.00000000 0.00000000
|
||
36 -10.62603067 10.36598333 0.00000000 0.00000000 0.00000000
|
||
37 2.45280576 -2.26984805 0.00000000 0.00000000 0.00000000
|
||
38 6.95866338 -6.95342754 0.00000000 0.00000000 0.00000000
|
||
39 2.84383798 -2.69133230 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.66500715 0.67656052 -0.19510780
|
||
41 0.00000000 0.00000000 0.67656052 0.66500715 0.98123395
|
||
42 -0.01811355 0.04474203 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 4.44445974 -4.52167466 1.27166319
|
||
44 0.00000000 0.00000000 -4.52167466 -4.44445974 -6.39543404
|
||
45 0.22165971 -0.23528510 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.32206442 0.32765974 -0.09638105
|
||
47 0.00000000 0.00000000 0.32765974 0.32206442 0.48471849
|
||
48 -0.00699271 0.01745485 0.00000000 0.00000000 0.00000000
|
||
49 0.39705352 -0.44191192 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00503821 -0.00512574 -0.00151063
|
||
52 0.39705352 -0.44191192 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00512574 -0.00503821 0.00759725
|
||
54 0.43120151 -0.41020991 0.00000000 0.00000000 0.00000000
|
||
55 -0.67118772 0.70863963 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00419108 0.00426389 0.00126093
|
||
58 -0.67118772 0.70863963 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00426389 0.00419108 -0.00634147
|
||
60 -0.69776570 0.68454437 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -2.49933082 2.54275244 -0.71052302
|
||
62 0.00000000 0.00000000 1.13715346 1.11773472 1.59805262
|
||
63 -0.06548788 0.05178944 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.11773472 1.13715346 -0.31775555
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.11654674 1.13594484 -0.31810900
|
||
67 0.00000000 0.00000000 2.54275244 2.49933082 3.57335428
|
||
68 -0.06548788 0.05178944 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 1.13594484 1.11654674 1.59983017
|
||
70 -0.13474696 0.12768802 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -0.63809127 -0.18454178 53.80019060 54.65472429
|
||
2 0.00000000 0.14337335 0.00320267 -26.14331091 -26.40594459
|
||
3 0.00000000 0.46268273 0.19876109 -31.58174852 -32.40448672
|
||
4 0.00000000 0.17011842 -0.04608863 -15.19733684 -15.25161458
|
||
5 0.98123080 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.19510718 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.95601992 -1.15823983 0.05043096 -0.00923736
|
||
8 -6.39541297 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.27165900 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.35329676 7.07194457 -0.17891536 0.02430020
|
||
11 0.48471696 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.09638075 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.44330798 -0.62688024 0.03143441 0.00660714
|
||
14 0.00000000 0.03208018 -0.00890838 3.50466691 3.52116420
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00759727 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.03208018 -0.00890838 3.50466691 3.52116420
|
||
18 -0.00151064 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.00813488 0.07104872 3.48107552 3.54287158
|
||
20 0.00000000 -0.06381264 0.00723837 3.20982459 3.35443902
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00634149 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.06381264 0.00723837 3.20982459 3.35443902
|
||
24 0.00126094 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.02841611 -0.06296431 3.24361223 3.32474023
|
||
26 3.57334243 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.31775450 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.60194269 -1.72939475 0.02886466 0.00195736
|
||
29 1.59804732 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.59982488 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.71052066 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.60194269 -1.72939475 0.02886466 0.00195736
|
||
34 0.31810795 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.57025076 -3.88666674 0.08005906 -0.01146764
|
||
36 0.00000000 -0.63809288 0.18454350 53.80018205 -54.65473270
|
||
37 0.00000000 0.14337376 -0.00320305 -26.14330678 26.40594868
|
||
38 0.00000000 0.46268365 -0.19876230 -31.58174344 32.40449166
|
||
39 0.00000000 0.17011903 0.04608817 -15.19733446 15.25161696
|
||
40 -0.98123395 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.19510780 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.95601757 -1.15824175 -0.05043097 -0.00923735
|
||
43 6.39543404 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 1.27166319 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.35328248 7.07195729 0.17891538 0.02430016
|
||
46 -0.48471849 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.09638105 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.44330671 -0.62688113 -0.03143441 0.00660715
|
||
49 0.00000000 0.03208029 0.00890829 3.50466636 -3.52116475
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00759725 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.03208029 0.00890829 3.50466636 -3.52116475
|
||
53 -0.00151063 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.00813495 -0.07104873 3.48107497 -3.54287213
|
||
55 0.00000000 -0.06381278 -0.00723821 3.20982407 -3.35443952
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00634147 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.06381278 -0.00723821 3.20982407 -3.35443952
|
||
59 0.00126093 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.02841611 0.06296439 3.24361171 -3.32474073
|
||
61 -3.57335428 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.31775555 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.60193920 -1.72939796 -0.02886466 0.00195737
|
||
64 -1.59805262 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.59983017 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.71052302 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.60193920 -1.72939796 -0.02886466 0.00195737
|
||
69 -0.31810900 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.57024292 -3.88667389 -0.08005907 -0.01146763
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49510571 -0.54558746 -0.00191897 -0.01918186 -0.15604203
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55 -0.00267337 0.36339812 0.00000000 0.00000000 -0.19787680
|
||
56 -0.41961600 -0.00308694 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.16613314 0.38606505 0.00000000
|
||
58 0.00267337 -0.36339812 0.00000000 0.00000000 -0.19787680
|
||
59 0.00000000 0.00000000 0.38606505 -0.16613314 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.44585627
|
||
61 0.00000000 0.00000000 -0.00646543 -0.01502457 0.00000000
|
||
62 0.00000000 0.00000000 -0.00671919 0.00289143 0.00000000
|
||
63 0.00000034 -0.00004596 0.00000000 0.00000000 -0.06631240
|
||
64 0.00000000 0.00000000 -0.00289143 -0.00671919 0.00000000
|
||
65 0.00005307 0.00000039 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00302968 -0.00704046 0.00000000
|
||
67 0.00000000 0.00000000 -0.01502457 0.00646543 0.00000000
|
||
68 -0.00000034 0.00004596 0.00000000 0.00000000 -0.06631240
|
||
69 0.00000000 0.00000000 -0.00704046 0.00302968 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.15653696
|
||
61 62 63 64 65
|
||
1 -10.60726553 10.35311504 -0.00000000 -0.00000000 0.00000000
|
||
2 2.44369562 -2.26250789 0.00000000 0.00000000 0.00000000
|
||
3 6.93161663 -6.92907526 0.00000000 0.00000000 0.00000000
|
||
4 2.84133004 -2.69178019 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.64605822 -0.67726940 -0.18711515
|
||
6 0.00000000 0.00000000 -0.67726940 -0.64605822 0.96951032
|
||
7 0.02951599 -0.05272786 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -4.35024387 4.56040484 1.22829094
|
||
9 0.00000000 0.00000000 4.56040484 4.35024387 -6.36421323
|
||
10 -0.29960971 0.28603765 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.31481970 -0.33002869 -0.09296933
|
||
12 0.00000000 0.00000000 -0.33002869 -0.31481970 0.48170722
|
||
13 0.01247870 -0.02193093 0.00000000 0.00000000 0.00000000
|
||
14 0.39784054 -0.44282267 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00492222 -0.00516002 0.00145433
|
||
17 0.39784054 -0.44282267 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00516002 -0.00492222 -0.00753539
|
||
19 0.43181356 -0.41115044 0.00000000 0.00000000 0.00000000
|
||
20 -0.66367625 0.70135332 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00408652 0.00428394 -0.00121218
|
||
23 -0.66367625 0.70135332 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00428394 0.00408652 0.00628073
|
||
25 -0.69020891 0.67718564 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 2.44784062 -2.56609619 -0.68671072
|
||
27 0.00000000 0.00000000 -1.14759310 -1.09470761 1.59122757
|
||
28 0.08509189 -0.06432604 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 1.09470761 -1.14759310 -0.30710637
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.09355217 -1.14638185 -0.30744563
|
||
32 0.00000000 -0.00000000 -2.56609619 -2.44784062 3.55809302
|
||
33 0.08509189 -0.06432604 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -1.14638185 -1.09355217 1.59298540
|
||
35 0.17863255 -0.15566292 0.00000000 0.00000000 0.00000000
|
||
36 -10.60724514 -10.35313561 0.00000000 0.00000000 0.00000000
|
||
37 2.44369117 2.26251263 0.00000000 0.00000000 0.00000000
|
||
38 6.93160296 6.92908867 0.00000000 -0.00000000 0.00000000
|
||
39 2.84132474 2.69178570 0.00000000 -0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.64605559 -0.67726663 0.18711584
|
||
41 0.00000000 0.00000000 -0.67726663 -0.64605559 -0.96951385
|
||
42 -0.02951596 -0.05272833 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -4.35022660 4.56038674 -1.22829554
|
||
44 0.00000000 0.00000000 4.56038674 4.35022660 6.36423706
|
||
45 0.29960964 0.28604099 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.31481839 -0.33002732 0.09296966
|
||
47 0.00000000 0.00000000 -0.33002732 -0.31481839 -0.48170894
|
||
48 -0.01247870 -0.02193114 0.00000000 0.00000000 0.00000000
|
||
49 0.39783967 0.44282344 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00492225 0.00516004 0.00145432
|
||
52 0.39783967 0.44282344 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00516004 0.00492225 -0.00753536
|
||
54 0.43181275 0.41115128 0.00000000 0.00000000 0.00000000
|
||
55 -0.66367487 -0.70135460 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00408654 -0.00428396 -0.00121217
|
||
58 -0.66367487 -0.70135460 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00428396 -0.00408654 0.00628070
|
||
60 -0.69020757 -0.67718698 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 2.44783097 -2.56608607 0.68671330
|
||
62 0.00000000 0.00000000 -1.14758858 -1.09470329 -1.59123357
|
||
63 -0.08509188 -0.06432690 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 1.09470329 -1.14758858 0.30710753
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.09354784 -1.14637731 0.30744678
|
||
67 0.00000000 -0.00000000 -2.56608607 -2.44783097 -3.55810643
|
||
68 -0.08509188 -0.06432690 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -1.14637731 -1.09354784 -1.59299139
|
||
70 -0.17863252 -0.15566482 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.76988480 0.26146334 53.80191231 54.65663625
|
||
2 0.00000000 -0.17357896 -0.02001371 -26.14349288 -26.40617782
|
||
3 0.00000000 -0.54768186 -0.24927815 -31.58207177 -32.40490882
|
||
4 0.00000000 -0.20556318 0.02526737 -15.19794467 -15.25230014
|
||
5 0.96951032 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.18711515 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.94311558 1.14367093 0.05040766 -0.00927070
|
||
8 -6.36421323 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.22829094 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.31264051 -7.02709285 -0.17882518 0.02440677
|
||
11 0.48170722 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.09296933 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.44000033 0.62206833 0.03141925 0.00657991
|
||
14 0.00000000 -0.03702250 0.00537423 3.50458044 3.52105809
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00753539 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.03702250 0.00537423 3.50458044 3.52105809
|
||
18 -0.00145433 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00249953 -0.07371162 3.48097870 3.54277802
|
||
20 0.00000000 0.07153828 -0.00200143 3.20958697 3.35421208
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00628073 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.07153828 -0.00200143 3.20958697 3.35421208
|
||
24 0.00121218 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.03676837 0.06735444 3.24337188 3.32451008
|
||
26 3.55809302 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.30710637 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.59252257 1.71956179 0.02884839 0.00193531
|
||
29 1.59122757 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.59298540 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.68671072 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.59252257 1.71956179 0.02884839 0.00193531
|
||
34 0.30744563 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.54944380 3.86438318 0.08001590 -0.01151022
|
||
36 0.00000000 0.76988867 -0.26146584 53.80190350 -54.65664492
|
||
37 0.00000000 -0.17357987 0.02001426 -26.14348863 26.40618203
|
||
38 0.00000000 -0.54768427 0.24927988 -31.58206655 32.40491391
|
||
39 0.00000000 -0.20556441 -0.02526670 -15.19794221 15.25230258
|
||
40 -0.96951385 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.18711584 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.94311292 1.14367309 -0.05040767 -0.00927069
|
||
43 6.36423706 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 1.22829554 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.31262422 -7.02710728 0.17882520 0.02440673
|
||
46 -0.48170894 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.09296966 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.43999889 0.62206934 -0.03141925 0.00657991
|
||
49 0.00000000 -0.03702271 -0.00537411 3.50457987 -3.52105865
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00753536 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.03702271 -0.00537411 3.50457987 -3.52105865
|
||
53 -0.00145432 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00249952 0.07371165 3.48097813 -3.54277859
|
||
55 0.00000000 0.07153858 0.00200122 3.20958643 -3.35421260
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00628070 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.07153858 0.00200122 3.20958643 -3.35421260
|
||
59 0.00121217 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.03676850 -0.06735457 3.24337135 -3.32451060
|
||
61 -3.55810643 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.30710753 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.59251859 1.71956543 -0.02884840 0.00193532
|
||
64 -1.59123357 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.59299139 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.68671330 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.59251859 1.71956543 -0.02884840 0.00193532
|
||
69 -0.30744678 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.54943485 3.86439130 -0.08001591 -0.01151020
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.51384881
|
||
2 -0.48641589
|
||
3 0.23895185
|
||
4 0.26040273
|
||
5 0.39695859
|
||
6 0.45807149
|
||
7 0.45807149
|
||
8 0.49885608
|
||
9 0.49885608
|
||
10 0.63799586
|
||
11 1.09096496
|
||
12 1.15612007
|
||
13 1.77647499
|
||
14 1.79909766
|
||
15 1.79909766
|
||
16 1.85176103
|
||
17 1.85176103
|
||
18 1.90518167
|
||
19 2.06524977
|
||
20 2.06524977
|
||
21 2.06814601
|
||
22 2.06814601
|
||
23 2.06868961
|
||
24 2.06868961
|
||
25 2.07029930
|
||
26 2.07535477
|
||
27 2.07535477
|
||
28 2.21379330
|
||
29 3.02705046
|
||
30 3.09899632
|
||
31 4.41029115
|
||
32 4.41029115
|
||
33 4.44649590
|
||
34 4.45561966
|
||
35 4.45561966
|
||
36 4.55722286
|
||
37 6.05555036
|
||
38 6.05555036
|
||
39 6.05555395
|
||
40 6.05555395
|
||
41 6.05556685
|
||
42 6.05556685
|
||
43 6.05561022
|
||
44 6.05561022
|
||
45 6.05561612
|
||
46 6.05561612
|
||
47 6.05561618
|
||
48 6.05561618
|
||
49 6.05702262
|
||
50 6.05925408
|
||
51 8.11367657
|
||
52 8.11916573
|
||
53 8.11916573
|
||
54 8.12155008
|
||
55 8.12155008
|
||
56 8.12185339
|
||
57 8.12185339
|
||
58 8.12473128
|
||
59 8.12473128
|
||
60 8.15802098
|
||
61 9.62019736
|
||
62 9.66823394
|
||
63 9.69141793
|
||
64 9.69141793
|
||
65 9.71245892
|
||
66 9.71245892
|
||
67 9.71869456
|
||
68 9.75451038
|
||
69 22.25746893
|
||
70 22.65900365
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02711814
|
||
2 0.07490297
|
||
3 0.35978754
|
||
4 0.36145372
|
||
5 0.46405448
|
||
6 0.52364360
|
||
7 0.52364360
|
||
8 0.56627746
|
||
9 0.56627746
|
||
10 0.70657071
|
||
11 1.18680617
|
||
12 1.25216595
|
||
13 1.84816727
|
||
14 1.86912655
|
||
15 1.86912655
|
||
16 1.91981196
|
||
17 1.91981196
|
||
18 1.96368488
|
||
19 2.11038484
|
||
20 2.11038484
|
||
21 2.11305800
|
||
22 2.11305800
|
||
23 2.11358363
|
||
24 2.11358363
|
||
25 2.11697418
|
||
26 2.12028647
|
||
27 2.12028647
|
||
28 2.26304323
|
||
29 3.10420661
|
||
30 3.17351369
|
||
31 4.45905104
|
||
32 4.45905104
|
||
33 4.49501482
|
||
34 4.50356941
|
||
35 4.50356941
|
||
36 4.60323352
|
||
37 6.08735145
|
||
38 6.08735145
|
||
39 6.08735234
|
||
40 6.08735234
|
||
41 6.08737566
|
||
42 6.08737566
|
||
43 6.08740095
|
||
44 6.08740095
|
||
45 6.08742038
|
||
46 6.08742038
|
||
47 6.08742044
|
||
48 6.08742044
|
||
49 6.08883618
|
||
50 6.09101343
|
||
51 8.15810707
|
||
52 8.16350580
|
||
53 8.16350580
|
||
54 8.16585523
|
||
55 8.16585523
|
||
56 8.16615334
|
||
57 8.16615334
|
||
58 8.16899810
|
||
59 8.16899810
|
||
60 8.20206057
|
||
61 9.68250684
|
||
62 9.73005053
|
||
63 9.73473691
|
||
64 9.73473691
|
||
65 9.75553917
|
||
66 9.75553917
|
||
67 9.76182167
|
||
68 9.79707766
|
||
69 22.26953008
|
||
70 22.67118360
|
||
|
||
Total CPU time for UHF = 1.286 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.842 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 | 0.744214 | 20.251106 |
|
||
| 2 | 0.752391 | 20.473614 |
|
||
| 3 | 0.795352 | 21.642620 |
|
||
| 4 | 0.803243 | 21.857351 |
|
||
| 5 | 0.906967 | 24.679842 |
|
||
| 6 | 0.943402 | 25.671264 |
|
||
| 7 | 0.962613 | 26.194021 |
|
||
| 8 | 0.962613 | 26.194021 |
|
||
| 9 | 0.978090 | 26.615195 |
|
||
| 10 | 0.978090 | 26.615195 |
|
||
| 11 | 1.047670 | 28.508563 |
|
||
| 12 | 1.047670 | 28.508563 |
|
||
| 13 | 1.053471 | 28.666393 |
|
||
| 14 | 1.053471 | 28.666393 |
|
||
| 15 | 1.164961 | 31.700206 |
|
||
| 16 | 1.184580 | 32.234064 |
|
||
| 17 | 1.603533 | 43.634357 |
|
||
| 18 | 1.618984 | 44.054806 |
|
||
| 19 | 1.706294 | 46.430629 |
|
||
| 20 | 1.721672 | 46.849072 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.982538 0.737922| 0.040184 -0.744169| 0.964087 0.982777| -13.943798 0.006570|
|
||
| 2| -13.236051 2.038214| 0.010419 -0.832745| 0.964229 0.980504| -13.226004 1.221703|
|
||
| 3| 6.502211 9.790318| -0.174045 -1.009416| 0.993371 0.969012| 6.329319 8.812182|
|
||
| 4| 7.085919 9.835657| -0.135663 -0.950115| 0.994912 0.970548| 6.950946 8.913525|
|
||
| 5| 10.801793 12.627566| -0.278159 -0.572841| 0.990602 0.978861| 10.526249 12.066833|
|
||
| 6| 12.464760 14.249068| -0.283388 -0.558434| 0.990765 0.979478| 12.183990 13.702095|
|
||
| 7| 12.464760 14.249068| -0.283388 -0.558434| 0.990765 0.979478| 12.183990 13.702095|
|
||
| 8| 13.574565 15.409195| -0.310604 -0.605617| 0.989895 0.976785| 13.267100 14.817638|
|
||
| 9| 13.574565 15.409195| -0.310604 -0.605617| 0.989895 0.976785| 13.267100 14.817638|
|
||
| 10| 17.360752 19.226768| -0.412548 -0.778711| 0.985743 0.955523| 16.954086 18.482691|
|
||
| 11| 29.686669 32.294641| -0.074230 1.475672| 0.547875 0.203572| 29.646000 32.595046|
|
||
| 12| 31.459629 34.073171| -0.610256 -0.670785| 0.841507 0.605815| 30.946095 33.666799|
|
||
| 13| 48.340347 50.291193| -0.796190 -0.918698| 0.868343 0.835070| 47.648981 49.524016|
|
||
| 14| 48.955941 50.861524| -0.804753 -0.986593| 0.945363 0.929637| 48.195157 49.944350|
|
||
| 15| 48.955941 50.861524| -0.804753 -0.986593| 0.945363 0.929637| 48.195157 49.944350|
|
||
| 16| 50.388984 52.240744| -0.906559 -1.111307| 0.943086 0.927946| 49.534021 51.209511|
|
||
| 17| 50.388984 52.240744| -0.906559 -1.111307| 0.943086 0.927946| 49.534021 51.209511|
|
||
| 18| 51.842634 53.434587| -0.697511 -0.824985| 0.716433 0.839805| 51.342914 52.741761|
|
||
| 19| 56.198309 57.426496| -0.570817 -0.645205| 0.886345 0.927839| 55.692368 56.827850|
|
||
| 20| 56.198309 57.426496| -0.570817 -0.645205| 0.886345 0.927839| 55.692368 56.827850|
|
||
| 21| 56.277119 57.499237| -0.567842 -0.668099| 0.955342 0.950556| 55.734636 56.864171|
|
||
| 22| 56.277119 57.499237| -0.567842 -0.668099| 0.955342 0.950556| 55.734636 56.864171|
|
||
| 23| 56.291911 57.513540| -0.563378 -0.663206| 0.954949 0.950114| 55.753914 56.883419|
|
||
| 24| 56.291911 57.513540| -0.563378 -0.663206| 0.954949 0.950114| 55.753914 56.883419|
|
||
| 25| 56.335713 57.605802| -0.559897 -0.775315| 0.788982 0.731280| 55.893965 57.038830|
|
||
| 26| 56.473280 57.695934| -0.506536 -0.646572| 0.901665 0.853437| 56.016554 57.144126|
|
||
| 27| 56.473280 57.695934| -0.506536 -0.646572| 0.901665 0.853437| 56.016554 57.144126|
|
||
| 28| 60.240384 61.580543| -0.920532 -1.092171| 0.871574 0.806359| 59.438072 60.699861|
|
||
| 29| 82.370239 84.469764| 0.651493 0.383520| 0.440853 0.518429| 82.657451 84.668592|
|
||
| 30| 84.327985 86.355706| 0.345648 0.128166| 0.538062 0.482164| 84.513965 86.417503|
|
||
| 31| 120.010135 121.336959| -0.671270 -0.720655| 0.758580 0.865831| 119.500923 120.712994|
|
||
| 32| 120.010135 121.336959| -0.671270 -0.720655| 0.758580 0.865831| 119.500923 120.712994|
|
||
| 33| 120.995316 122.315583| -0.540190 -0.558353| 0.882790 0.828070| 120.518442 121.853228|
|
||
| 34| 121.243586 122.548366| -0.728126 -0.779511| 0.826232 0.828217| 120.641985 121.902761|
|
||
| 35| 121.243586 122.548366| -0.728126 -0.779511| 0.826232 0.828217| 120.641985 121.902761|
|
||
| 36| 124.008350 125.260364| -0.693888 -0.749821| 0.918872 0.893733| 123.370756 124.590224|
|
||
| 37| 164.779918 165.645270| -0.766875 -0.805408| 0.959877 0.957736| 164.043813 164.873901|
|
||
| 38| 164.779918 165.645270| -0.766875 -0.805408| 0.959877 0.957736| 164.043813 164.873901|
|
||
| 39| 164.780016 165.645294| -0.766971 -0.805495| 0.959877 0.957738| 164.043818 164.873842|
|
||
| 40| 164.780016 165.645294| -0.766971 -0.805495| 0.959877 0.957738| 164.043818 164.873842|
|
||
| 41| 164.780367 165.645929| -0.764118 -0.801384| 0.954367 0.956496| 164.051118 164.879408|
|
||
| 42| 164.780367 165.645929| -0.764118 -0.801384| 0.954367 0.956496| 164.051118 164.879408|
|
||
| 43| 164.781547 165.646617| -0.763236 -0.801508| 0.959316 0.957118| 164.049362 164.879479|
|
||
| 44| 164.781547 165.646617| -0.763236 -0.801508| 0.959316 0.957118| 164.049362 164.879479|
|
||
| 45| 164.781708 165.647146| -0.768299 -0.806941| 0.960028 0.957893| 164.044120 164.874183|
|
||
| 46| 164.781708 165.647146| -0.768299 -0.806941| 0.960028 0.957893| 164.044120 164.874183|
|
||
| 47| 164.781709 165.647148| -0.768298 -0.806940| 0.960028 0.957893| 164.044121 164.874185|
|
||
| 48| 164.781709 165.647148| -0.768298 -0.806940| 0.960028 0.957893| 164.044121 164.874185|
|
||
| 49| 164.819981 165.685672| -0.759905 -0.796922| 0.956386 0.956580| 164.093219 164.923352|
|
||
| 50| 164.880702 165.744918| -0.759503 -0.806664| 0.944032 0.938016| 164.163707 164.988255|
|
||
| 51| 220.784385 221.993401| -2.101123 -2.215081| 0.813507 0.812149| 219.075107 220.194426|
|
||
| 52| 220.933753 222.140308| -2.183481 -2.279110| 0.860273 0.859271| 219.055364 220.181934|
|
||
| 53| 220.933753 222.140308| -2.183481 -2.279110| 0.860273 0.859271| 219.055364 220.181934|
|
||
| 54| 220.998634 222.204239| -2.228769 -2.324215| 0.866074 0.859194| 219.068355 220.207286|
|
||
| 55| 220.998634 222.204239| -2.228769 -2.324215| 0.866074 0.859194| 219.068355 220.207286|
|
||
| 56| 221.006888 222.212351| -2.229794 -2.325278| 0.865927 0.859039| 219.076048 220.214846|
|
||
| 57| 221.006888 222.212351| -2.229794 -2.325278| 0.865927 0.859039| 219.076048 220.214846|
|
||
| 58| 221.085199 222.289761| -2.204342 -2.299016| 0.864152 0.855375| 219.180314 220.323240|
|
||
| 59| 221.085199 222.289761| -2.204342 -2.299016| 0.864152 0.855375| 219.180314 220.323240|
|
||
| 60| 221.991058 223.189436| -2.289522 -2.379521| 0.820943 0.826386| 220.111491 221.223034|
|
||
| 61| 261.778904 263.474431| -2.771720 -2.979102| 0.826221 0.716138| 259.488850 261.340984|
|
||
| 62| 263.086046 264.768161| -2.807595 -2.980039| 0.836053 0.824614| 260.738748 262.310778|
|
||
| 63| 263.716915 264.895684| -1.686745 -1.752191| 0.926611 0.921781| 262.153958 263.280548|
|
||
| 64| 263.716915 264.895684| -1.686745 -1.752191| 0.926611 0.921781| 262.153958 263.280548|
|
||
| 65| 264.289469 265.461742| -1.735686 -1.802180| 0.899873 0.902092| 262.727571 263.836010|
|
||
| 66| 264.289469 265.461742| -1.735686 -1.802180| 0.899873 0.902092| 262.727571 263.836010|
|
||
| 67| 264.459149 265.632698| -1.691095 -1.746305| 0.887424 0.888023| 262.958432 264.081938|
|
||
| 68| 265.433747 266.592062| -1.725365 -1.799145| 0.885261 0.858973| 263.906349 265.046645|
|
||
| 69| 605.656579 605.984779| -0.844275 -0.847311| 0.972852 0.972641| 604.835224 605.160649|
|
||
| 70| 616.582895 616.914329| -1.368997 -1.378491| 0.923183 0.921469| 615.319061 615.644092|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.006570 eV
|
||
UG0W0 HOMO-LUMO gap : 0.006570 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027572 au
|
||
RPA@UG0W0 correlation energy: -0.028383 au
|
||
GM@UG0W0 total energy : -1.053518 au
|
||
GM@UG0W0 correlation energy: -0.054328 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.021970 | 0.597830 |
|
||
| 2 | 0.024013 | 0.653432 |
|
||
| 3 | 0.339078 | 9.226791 |
|
||
| 4 | 0.341429 | 9.290768 |
|
||
| 5 | 0.458345 | 12.472200 |
|
||
| 6 | 0.460480 | 12.530305 |
|
||
| 7 | 0.578986 | 15.755024 |
|
||
| 8 | 0.594523 | 16.177805 |
|
||
| 9 | 0.594609 | 16.180143 |
|
||
| 10 | 0.594609 | 16.180143 |
|
||
| 11 | 0.598340 | 16.281651 |
|
||
| 12 | 0.598340 | 16.281651 |
|
||
| 13 | 0.670274 | 18.239098 |
|
||
| 14 | 0.670532 | 18.246108 |
|
||
| 15 | 0.850767 | 23.150547 |
|
||
| 16 | 0.850767 | 23.150547 |
|
||
| 17 | 0.855181 | 23.270665 |
|
||
| 18 | 0.855181 | 23.270665 |
|
||
| 19 | 0.903283 | 24.579569 |
|
||
| 20 | 0.922854 | 25.112132 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.597830 eV f = 0.0000 <S**2> = 0.0037
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.582663
|
||
1A -> 4B = 0.262016
|
||
2A -> 1B = 0.705906
|
||
2A -> 3B = -0.292346
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.653432 eV f = 0.0000 <S**2> = 1.9967
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.650674
|
||
1A -> 3B = -0.278138
|
||
2A -> 2B = 0.642393
|
||
2A -> 4B = 0.280184
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.226791 eV f = 0.0000 <S**2> = 0.2247
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.727609
|
||
1A -> 5B = 0.147034
|
||
2A -> 2B = -0.658918
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.290768 eV f = 0.0000 <S**2> = 0.2477
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.681151
|
||
1A -> 4B = 0.150539
|
||
2A -> 1B = -0.686376
|
||
2A -> 3B = -0.137495
|
||
2A -> 5B = -0.144455
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.472200 eV f = 0.0000 <S**2> = 0.9966
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.202244
|
||
1A -> 3B = 0.603431
|
||
2A -> 2B = 0.359083
|
||
2A -> 4B = -0.663476
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.530305 eV f = 0.0000 <S**2> = 0.9629
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.410653
|
||
1A -> 4B = -0.561542
|
||
2A -> 1B = 0.162139
|
||
2A -> 3B = 0.680259
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.755024 eV f = 0.0000 <S**2> = 0.9121
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.141693
|
||
1A -> 4B = 0.234695
|
||
1A -> 10B = -0.351016
|
||
2A -> 3B = 0.253996
|
||
2A -> 5B = 0.854704
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.177805 eV f = 0.0000 <S**2> = 0.9012
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.322089
|
||
1A -> 5B = -0.814560
|
||
2A -> 2B = -0.139840
|
||
2A -> 4B = -0.234329
|
||
2A -> 10B = 0.389144
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.180143 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.150789
|
||
1A -> 9B = 0.591329
|
||
2A -> 6B = -0.778677
|
||
2A -> 7B = -0.126246
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.180143 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.591329
|
||
1A -> 9B = -0.150789
|
||
2A -> 6B = -0.126246
|
||
2A -> 7B = 0.778677
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.281651 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.142131
|
||
1A -> 7B = -0.706975
|
||
2A -> 8B = -0.673462
|
||
2A -> 9B = 0.144961
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.281651 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.706975
|
||
1A -> 7B = -0.142131
|
||
2A -> 8B = 0.144961
|
||
2A -> 9B = 0.673462
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.239098 eV f = 0.0000 <S**2> = 0.8993
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.660847
|
||
1A -> 5B = -0.375703
|
||
2A -> 4B = 0.634701
|
||
2A -> 10B = 0.108960
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.246108 eV f = 0.0000 <S**2> = 0.8935
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.722951
|
||
2A -> 3B = -0.595041
|
||
2A -> 5B = 0.332576
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.150547 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.267512
|
||
1A -> 7B = 0.637321
|
||
2A -> 8B = -0.499316
|
||
2A -> 9B = 0.522224
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.150547 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.637321
|
||
1A -> 7B = 0.267512
|
||
2A -> 8B = -0.522224
|
||
2A -> 9B = -0.499316
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.270665 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.211358
|
||
1A -> 9B = 0.761237
|
||
2A -> 6B = 0.606772
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.270665 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.761237
|
||
1A -> 9B = -0.211358
|
||
2A -> 7B = -0.606772
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.579569 eV f = 0.0000 <S**2> = 0.9940
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.405540
|
||
2A -> 10B = 0.908130
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 25.112132 eV f = 0.0000 <S**2> = 0.9939
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.928029
|
||
2A -> 5B = 0.355555
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9991898692
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.484 seconds
|
||
|
||
Total CPU time for QuAcK = 17.678 seconds
|
||
|