2681 lines
195 KiB
Plaintext
2681 lines
195 KiB
Plaintext
206 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.598876 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 7.3699318893
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------------------
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Nuclear repulsion energy = 0.1356864643
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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
|
||
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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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.755 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
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| 1 | -0.9936347217 | -0.6217774010 | 1.000000 |
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||
| 2 | -0.9992258987 | -0.6246980312 | 0.009924 |
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||
| 3 | -0.9997710939 | -0.6250369089 | 0.004027 |
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||
| 4 | -0.9998432152 | -0.6251289858 | 0.001608 |
|
||
| 5 | -0.9998538076 | -0.6251631610 | 0.000637 |
|
||
| 6 | -0.9998554106 | -0.6251766517 | 0.000251 |
|
||
| 7 | -0.9998556553 | -0.6251820234 | 0.000099 |
|
||
| 8 | -0.9998556928 | -0.6251841608 | 0.000039 |
|
||
| 9 | -0.9998556985 | -0.6251850097 | 0.000015 |
|
||
| 10 | -0.9998556994 | -0.6251853464 | 0.000006 |
|
||
| 11 | -0.9998556995 | -0.6251854798 | 0.000002 |
|
||
| 12 | -0.9998556996 | -0.6251855325 | 0.000001 |
|
||
| 13 | -0.9998556996 | -0.6251855534 | 0.000000 |
|
||
| 14 | -0.9998556996 | -0.6251855617 | 0.000000 |
|
||
| 15 | -0.9998556996 | -0.6251855649 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.2711714635 au
|
||
One-electron a energy: -1.2711714635 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0002906864 au
|
||
Kinetic a energy: 1.0002906864 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2714621499 au
|
||
Potential a energy: -2.2714621499 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1356292997 au
|
||
Two-electron aa energy: 0.1356292997 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7608148647 au
|
||
Hartree aa energy: 0.7608148647 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6251855649 au
|
||
Exchange a energy: -0.6251855649 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1355421638 au
|
||
Nuclear repulsion: 0.1356864643 au
|
||
UHF energy: -0.9998556996 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.521674 eV
|
||
UHF LUMO a energy: 5.914725 eV
|
||
UHF HOMOa-LUMOa gap: 19.436399 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.921096 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.71062387 -0.71915168 -0.01138756 -0.08856840 0.06160483
|
||
2 -0.00352893 0.00346112 -0.15094811 -0.18415645 -0.01048970
|
||
3 -0.00636221 0.00448105 1.67233488 1.95776085 0.15156798
|
||
4 -0.00244739 0.00136408 -1.28519413 -1.51979114 -0.22151618
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00002134 0.00005051 -0.06118778 0.08546595 0.53788780
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00004936 -0.00005432 0.22084608 -0.30849034 -1.94273450
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00040908 0.00047687 -0.11112903 0.16045533 1.06420649
|
||
14 0.00051930 -0.00050000 -0.01593514 -0.01761388 -0.00056604
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00051930 -0.00050000 -0.01593514 -0.01761388 -0.00056604
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00053334 -0.00048657 -0.01522439 -0.01849764 -0.00089389
|
||
20 0.00079007 -0.00055905 -0.17624602 -0.20941063 -0.00958072
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00079007 -0.00055905 -0.17624602 -0.20941063 -0.00958072
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00079204 -0.00055288 -0.17986520 -0.20485662 -0.00837982
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000420 0.00002297 -0.04003016 0.05579976 0.35092470
|
||
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 0.00000420 0.00002297 -0.04003016 0.05579976 0.35092470
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000746 0.00004946 -0.08966553 0.12496332 0.78476104
|
||
36 0.71062474 0.71915062 -0.01138741 0.08856828 0.06160469
|
||
37 -0.00352896 -0.00346113 -0.15094812 0.18415644 -0.01048961
|
||
38 -0.00636228 -0.00448116 1.67233490 -1.95776084 0.15156713
|
||
39 -0.00244718 -0.00136383 -1.28519414 1.51979117 -0.22151530
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00002136 0.00005048 0.06118778 0.08546605 -0.53788857
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00004928 -0.00005421 -0.22084605 -0.30849070 1.94273728
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00040916 0.00047678 0.11112902 0.16045552 -1.06420822
|
||
49 0.00051930 0.00050000 -0.01593514 0.01761388 -0.00056604
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00051930 0.00050000 -0.01593514 0.01761388 -0.00056604
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00053334 0.00048657 -0.01522439 0.01849764 -0.00089388
|
||
55 0.00079007 0.00055906 -0.17624602 0.20941063 -0.00958064
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00079007 0.00055906 -0.17624602 0.20941063 -0.00958064
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00079204 0.00055289 -0.17986520 0.20485662 -0.00837976
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00000421 0.00002295 0.04003015 0.05579982 -0.35092520
|
||
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 -0.00000421 0.00002295 0.04003015 0.05579982 -0.35092520
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00000749 0.00004941 0.08966552 0.12496346 -0.78476216
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.10154073
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01754114
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.20772493
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.34587527
|
||
5 0.43611270 -0.28233783 -0.30961644 0.41067298 0.00000000
|
||
6 -0.28233783 -0.43611270 -0.41067298 -0.30961644 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47260267
|
||
8 -1.57436014 1.01923522 1.11757975 -1.48234957 0.00000000
|
||
9 1.01923522 1.57436014 1.48234957 1.11757975 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.70419973
|
||
11 0.88993552 -0.57614112 -0.63671148 0.84452943 0.00000000
|
||
12 -0.57614112 -0.88993552 -0.84452943 -0.63671148 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02855824
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001559
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00003327 0.00002154 -0.00002226 0.00002953 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001559
|
||
18 0.00002154 0.00003327 -0.00002953 -0.00002226 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00097280
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.01143153
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00013915 -0.00009009 0.00009171 -0.00012165 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.01143153
|
||
24 -0.00009009 -0.00013915 0.00012165 0.00009171 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00713503
|
||
26 0.63484150 -0.41099415 -0.45045051 0.59747425 0.00000000
|
||
27 -0.18380217 -0.28390975 -0.26719861 -0.20144759 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30631618
|
||
29 0.28390975 -0.18380217 -0.20144759 0.26719861 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.28391675 -0.18380671 -0.20144288 0.26719236 0.00000000
|
||
32 -0.41099415 -0.63484150 -0.59747425 -0.45045051 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30631618
|
||
34 -0.18380671 -0.28391675 -0.26719236 -0.20144288 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.68474516
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10154089
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01754118
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.20772525
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.34587566
|
||
40 0.43612336 -0.28234473 0.30960869 -0.41066269 0.00000000
|
||
41 -0.28234473 -0.43612336 0.41066269 0.30960869 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.47260171
|
||
43 -1.57439860 1.01926012 -1.11755175 1.48231244 0.00000000
|
||
44 1.01926012 1.57439860 -1.48231244 -1.11755175 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.70419627
|
||
46 0.88995746 -0.57615533 0.63669568 -0.84450847 0.00000000
|
||
47 -0.57615533 -0.88995746 0.84450847 0.63669568 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02855639
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00001559
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00003327 -0.00002154 -0.00002226 0.00002953 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00001559
|
||
53 -0.00002154 -0.00003327 -0.00002953 -0.00002226 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00097280
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.01143155
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00013915 0.00009008 0.00009172 -0.00012165 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.01143155
|
||
59 0.00009008 0.00013915 0.00012165 0.00009172 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00713505
|
||
61 0.63485700 -0.41100419 0.45043923 -0.59745928 0.00000000
|
||
62 -0.18380666 -0.28391668 0.26719191 0.20144255 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.30631556
|
||
64 0.28391668 -0.18380666 0.20144255 -0.26719191 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.28392368 -0.18381119 0.20143784 -0.26718567 0.00000000
|
||
67 -0.41100419 -0.63485700 0.59745928 0.45043923 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.30631556
|
||
69 -0.18381119 -0.28392368 0.26718567 0.20143784 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.68474377
|
||
11 12 13 14 15
|
||
1 2.03348488 -2.06525262 0.05983039 0.00000000 0.00000000
|
||
2 0.91087336 -0.94565296 0.07806674 0.00000000 0.00000000
|
||
3 -4.68275500 4.91505650 -0.26525055 0.00000000 0.00000000
|
||
4 0.41855704 -0.61903789 0.09869647 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.59399796 -0.02542300
|
||
6 0.00000000 0.00000000 0.00000000 0.02542300 -1.59399796
|
||
7 0.00758278 0.02573524 -1.59936831 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.05188103 0.09652271
|
||
9 0.00000000 0.00000000 0.00000000 -0.09652271 6.05188103
|
||
10 -0.03215622 -0.10052253 6.06375298 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.15334155 -0.01839488
|
||
12 0.00000000 0.00000000 0.00000000 0.01839488 -1.15334155
|
||
13 -0.04954103 -0.05859834 -1.13958684 0.00000000 0.00000000
|
||
14 0.04317119 -0.04217453 -0.00028485 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00021669 0.00000346
|
||
17 0.04317119 -0.04217453 -0.00028485 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00000346 0.00021669
|
||
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56 0.00000000 -0.00000000 0.53047487 -0.03574944 0.26964059
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57 0.13197272 0.40597019 -0.00000000 0.00000000 -0.00000000
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58 0.00000000 0.00000000 0.03095992 0.45940473 -0.01027723
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59 0.40597019 -0.13197272 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00006905 0.00021242 0.00000000 0.00000000 0.00000000
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62 0.00009500 -0.00003088 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.00000014 0.00000215 -0.00000005
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65 0.00000000 0.00000000 -0.00000248 0.00000017 -0.00000129
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67 0.00021242 -0.00006905 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -0.00000014 -0.00000215 0.00000005
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69 0.00009203 -0.00002992 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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2 0.00000000 0.00000000 0.00000000 0.06364995 0.07950630
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3 0.00000000 0.00000000 0.00000000 0.04319533 0.04832227
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4 0.00000000 0.00000000 0.00000000 0.05573585 0.07289264
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5 0.00000000 0.00036320 -0.00003271 0.00000000 0.00000000
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8 0.00000000 -0.00078445 0.00007064 0.00000000 0.00000000
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9 0.00000000 -0.00007064 -0.00078445 0.00000000 0.00000000
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12 0.00000000 0.00001802 0.00020012 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 -0.42093925 0.42347439
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26 0.00000000 0.00025381 -0.00002286 0.00000000 0.00000000
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27 0.00000000 0.00001022 0.00011351 0.00000000 0.00000000
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28 0.00000217 0.00000000 0.00000000 0.00013565 0.00291639
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29 0.00000000 0.00011351 -0.00001022 0.00000000 0.00000000
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30 -0.00000011 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00011717 -0.00001055 0.00000000 0.00000000
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32 0.00000000 0.00002286 0.00025381 0.00000000 0.00000000
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33 -0.00000217 0.00000000 0.00000000 0.00013565 0.00291639
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34 0.00000000 0.00001055 0.00011717 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00016558 0.00673924
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36 0.00000000 0.00000000 0.00000000 -0.14067860 0.17343328
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37 0.00000000 0.00000000 0.00000000 0.06360868 -0.07953933
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38 0.00000000 0.00000000 0.00000000 0.04317027 -0.04834470
|
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39 0.00000000 0.00000000 0.00000000 0.05569802 -0.07292157
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40 0.00000000 -0.00037189 0.00003349 0.00000000 0.00000000
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41 0.00000000 -0.00003349 -0.00037189 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 -0.00128378 0.00831723
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43 0.00000000 0.00080263 -0.00007228 0.00000000 0.00000000
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44 0.00000000 0.00007228 0.00080263 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00156518 -0.01955845
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46 0.00000000 -0.00020507 0.00001847 0.00000000 0.00000000
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47 0.00000000 -0.00001847 -0.00020507 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 -0.00031874 0.00528746
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49 0.47928233 -0.00000000 -0.00000000 -0.43502750 -0.42990542
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50 -0.02435685 -0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 -0.85098022 0.07663493 0.00000000 0.00000000
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52 -0.47928233 0.00000000 0.00000000 -0.43502750 -0.42990542
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53 -0.00000000 -0.07663493 -0.85098022 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.86338277 0.86785052
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55 -0.23351559 0.00000000 0.00000000 0.21168103 0.20943250
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56 0.01186713 0.00000000 -0.00000000 0.00000000 0.00000000
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57 -0.00000000 0.41461476 -0.03733809 0.00000000 0.00000000
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58 0.23351559 -0.00000000 -0.00000000 0.21168103 0.20943250
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59 0.00000000 0.03733809 0.41461476 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 -0.42115899 -0.42325586
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61 0.00000000 -0.00025945 0.00002337 0.00000000 0.00000000
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62 0.00000000 -0.00001045 -0.00011603 0.00000000 0.00000000
|
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63 0.00000111 0.00000000 0.00000000 -0.00013415 0.00291644
|
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64 0.00000000 -0.00011603 0.00001045 0.00000000 0.00000000
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65 -0.00000006 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 -0.00011961 0.00001077 0.00000000 0.00000000
|
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67 0.00000000 -0.00002337 -0.00025945 0.00000000 0.00000000
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68 -0.00000111 0.00000000 0.00000000 -0.00013415 0.00291644
|
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69 0.00000000 -0.00001077 -0.00011961 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.00016213 0.00673927
|
||
61 62 63 64 65
|
||
1 10.28975003 -10.25946948 2.32388369 0.00000000 0.00000000
|
||
2 -2.34344800 2.32209260 -0.48935178 0.00000000 0.00000000
|
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3 -6.76784622 6.79341340 -1.59599345 0.00000000 0.00000000
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||
4 -2.75112895 2.69602532 -0.59158242 0.00000000 0.00000000
|
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5 0.00000000 0.00000000 0.00000000 0.94290738 0.22906067
|
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6 0.00000000 0.00000000 0.00000000 0.22906067 -0.94290738
|
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7 0.18092155 0.18617109 -0.93129409 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.23449060 -1.51454599
|
||
9 0.00000000 0.00000000 0.00000000 -1.51454599 6.23449060
|
||
10 -1.31817897 -1.35829020 6.20196476 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.46085722 0.11195613
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||
12 0.00000000 0.00000000 0.00000000 0.11195613 -0.46085722
|
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13 0.07758321 0.07889959 -0.45613861 0.00000000 0.00000000
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14 -0.40857826 0.40136557 -0.10089912 0.00000000 0.00000000
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00013639 0.00003313
|
||
17 -0.40857826 0.40136557 -0.10089912 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00003313 -0.00013639
|
||
19 -0.39766545 0.41354669 -0.09958560 0.00000000 0.00000000
|
||
20 0.67247886 -0.66810970 0.16356064 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 -0.00010859 -0.00002638
|
||
23 0.67247886 -0.66810970 0.16356064 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00002638 0.00010859
|
||
25 0.66282985 -0.67892614 0.16217574 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.49619655 0.84933169
|
||
27 0.00000000 0.00000000 0.00000000 0.37983268 -1.56354663
|
||
28 0.33872412 0.34928620 -1.55742422 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.56354663 0.37983268
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.56353220 0.37982918
|
||
32 0.00000000 0.00000000 0.00000000 0.84933169 -3.49619655
|
||
33 0.33872412 0.34928620 -1.55742422 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.37982918 -1.56353220
|
||
35 0.75567616 0.77906507 -3.48284273 0.00000000 0.00000000
|
||
36 10.29102020 10.25820244 2.32385319 0.00000000 0.00000000
|
||
37 -2.34373539 -2.32180395 -0.48934521 0.00000000 0.00000000
|
||
38 -6.76868744 -6.79258019 -1.59597268 0.00000000 0.00000000
|
||
39 -2.75146266 -2.69568650 -0.59157467 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.94298154 0.22907868
|
||
41 0.00000000 0.00000000 0.00000000 0.22907868 -0.94298154
|
||
42 -0.18089975 0.18619517 0.93129871 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.23497963 -1.51466479
|
||
44 0.00000000 0.00000000 0.00000000 -1.51466479 6.23497963
|
||
45 1.31801886 -1.35846455 -6.20199403 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.46089349 0.11196494
|
||
47 0.00000000 0.00000000 0.00000000 0.11196494 -0.46089349
|
||
48 -0.07757406 0.07891002 0.45614092 0.00000000 0.00000000
|
||
49 -0.40862797 -0.40131528 -0.10089786 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00013637 -0.00003313
|
||
52 -0.40862797 -0.40131528 -0.10089786 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00003313 0.00013637
|
||
54 -0.39771668 -0.41349774 -0.09958428 0.00000000 0.00000000
|
||
55 0.67256161 0.66802692 0.16355856 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00010858 0.00002638
|
||
58 0.67256161 0.66802692 0.16355856 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00002638 -0.00010858
|
||
60 0.66291395 0.67884455 0.16217361 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.49647063 0.84939828
|
||
62 0.00000000 0.00000000 0.00000000 0.37986246 -1.56366920
|
||
63 -0.33868289 0.34933093 1.55743149 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.56366920 0.37986246
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.56365478 0.37985895
|
||
67 0.00000000 0.00000000 0.00000000 0.84939828 -3.49647063
|
||
68 -0.33868289 0.34933093 1.55743149 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.37985895 -1.56365478
|
||
70 -0.75558421 0.77916488 3.48285899 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -2.33094122 54.11998681 54.21456792
|
||
2 0.00000000 0.00000000 0.45692767 -26.24690838 -26.26014792
|
||
3 0.00000000 0.00000000 1.65829492 -31.85273205 -32.02498959
|
||
4 0.00000000 0.00000000 0.55932970 -15.26823715 -15.17726061
|
||
5 0.90926215 -0.35288177 0.00000000 0.00000000 0.00000000
|
||
6 0.35288177 0.90926215 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.00040430 -0.06772922 0.10088714
|
||
8 -5.99744861 2.32759085 0.00000000 0.00000000 0.00000000
|
||
9 -2.32759085 -5.99744861 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.43501191 0.25154135 -0.37586789
|
||
11 0.44481741 -0.17263223 0.00000000 0.00000000 0.00000000
|
||
12 0.17263223 0.44481741 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.49758543 -0.05905236 0.08243014
|
||
14 0.00000000 0.00000000 0.10643408 3.50571631 3.51503601
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00012999 0.00005045 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.10643408 3.50571631 3.51503601
|
||
18 -0.00005045 -0.00012999 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.11367307 3.51314466 3.50596394
|
||
20 0.00000000 0.00000000 -0.17054476 3.27066455 3.27940991
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00010358 -0.00004020 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.17054476 3.27066455 3.27940991
|
||
24 0.00004020 0.00010358 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.17681526 3.25795616 3.29480863
|
||
26 3.36147728 -1.30457871 0.00000000 0.00000000 0.00000000
|
||
27 0.58342534 1.50329834 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.60323672 -0.04881352 0.07392586
|
||
29 1.50329834 -0.58342534 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.50331181 -0.58343056 0.00000000 0.00000000 0.00000000
|
||
32 1.30457871 3.36147728 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.60323672 -0.04881352 0.07392586
|
||
34 0.58343056 1.50331181 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.58598209 -0.11132882 0.16791371
|
||
36 0.00000000 0.00000000 2.33094038 54.12016352 -54.21439154
|
||
37 0.00000000 0.00000000 -0.45692730 -26.24699397 26.26006237
|
||
38 0.00000000 0.00000000 -1.65829471 -31.85283644 32.02488578
|
||
39 0.00000000 0.00000000 -0.55932933 -15.26828661 15.17721085
|
||
40 -0.90919142 0.35285432 0.00000000 0.00000000 0.00000000
|
||
41 -0.35285432 -0.90919142 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.00039952 0.06772889 0.10088736
|
||
43 5.99698086 -2.32740932 0.00000000 0.00000000 0.00000000
|
||
44 2.32740932 5.99698086 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.43497987 -0.25154014 -0.37586870
|
||
46 -0.44478283 0.17261881 0.00000000 0.00000000 0.00000000
|
||
47 -0.17261881 -0.44478283 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.49758309 0.05905209 0.08243033
|
||
49 0.00000000 0.00000000 -0.10643409 3.50572777 -3.51502459
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00013001 0.00005045 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.10643409 3.50572777 -3.51502459
|
||
53 -0.00005045 -0.00013001 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11367308 3.51315609 -3.50595249
|
||
55 0.00000000 0.00000000 0.17054477 3.27067524 -3.27939925
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00010359 -0.00004020 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.17054477 3.27067524 -3.27939925
|
||
59 0.00004020 0.00010359 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.17681528 3.25796690 -3.29479801
|
||
61 -3.36121497 1.30447691 0.00000000 0.00000000 0.00000000
|
||
62 -0.58337981 -1.50318103 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.60322866 0.04881328 0.07392601
|
||
64 -1.50318103 0.58337981 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.50319451 0.58338504 0.00000000 0.00000000 0.00000000
|
||
67 -1.30447691 -3.36121497 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.60322866 0.04881328 0.07392601
|
||
69 -0.58338504 -1.50319451 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.58596407 0.11132828 0.16791406
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49623656 0.53309672 -0.07631395 0.02513416 -0.05522444
|
||
2 0.01604599 0.01285156 0.23804746 0.27113775 0.03347275
|
||
3 -0.56050530 -0.54294601 -1.95391236 -2.26236248 -0.27495883
|
||
4 0.60653035 0.63003459 1.15131175 1.41264974 0.25574163
|
||
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61 62 63 64 65
|
||
1 -9.97094150 10.10044212 3.41114278 0.00000000 0.00000000
|
||
2 2.27051221 -2.28548740 -0.73574867 0.00000000 0.00000000
|
||
3 6.53740546 -6.66755861 -2.30554498 0.00000000 0.00000000
|
||
4 2.67144431 -2.66001991 -0.88350164 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.92944185 0.23024654
|
||
6 0.00000000 0.00000000 0.00000000 0.23024654 -0.92944185
|
||
7 -0.27593162 -0.23929063 -0.89447303 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.19051601 -1.53354930
|
||
9 0.00000000 0.00000000 0.00000000 -1.53354930 6.19051601
|
||
10 1.96464846 1.71134025 5.98883727 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.45699936 0.11321044
|
||
12 0.00000000 0.00000000 0.00000000 0.11321044 -0.45699936
|
||
13 -0.12522087 -0.10629858 -0.44193642 0.00000000 0.00000000
|
||
14 0.39628958 -0.39574508 -0.14447960 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00013461 0.00003335
|
||
17 0.39628958 -0.39574508 -0.14447960 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00003335 -0.00013461
|
||
19 0.38578417 -0.40725635 -0.14205602 0.00000000 0.00000000
|
||
20 -0.64444636 0.65073731 0.23240667 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00010665 -0.00002642
|
||
23 -0.64444636 0.65073731 0.23240667 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00002642 0.00010665
|
||
25 -0.63515804 0.66100028 0.23003247 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.47365471 0.86051320
|
||
27 0.00000000 0.00000000 0.00000000 0.38483320 -1.55346561
|
||
28 -0.50126294 -0.43740659 -1.50400332 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.55346561 0.38483320
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.55345170 0.38482976
|
||
32 0.00000000 0.00000000 0.00000000 0.86051320 -3.47365471
|
||
33 -0.50126294 -0.43740659 -1.50400332 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.38482976 -1.55345170
|
||
35 -1.11919631 -0.97619960 -3.36356860 0.00000000 0.00000000
|
||
36 -9.97223283 -10.09918789 3.41108531 0.00000000 0.00000000
|
||
37 2.27080425 2.28520161 -0.73573601 0.00000000 0.00000000
|
||
38 6.53825819 6.66673660 -2.30550646 0.00000000 0.00000000
|
||
39 2.67178426 2.65968374 -0.88348679 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.92952703 0.23026764
|
||
41 0.00000000 0.00000000 0.00000000 0.23026764 -0.92952703
|
||
42 0.27590335 -0.23932952 0.89447706 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.19108183 -1.53368947
|
||
44 0.00000000 0.00000000 0.00000000 -1.53368947 6.19108183
|
||
45 -1.96444478 1.71161547 -5.98886244 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.45704127 0.11322082
|
||
47 0.00000000 0.00000000 0.00000000 0.11322082 -0.45704127
|
||
48 0.12520844 -0.10631638 0.44193848 0.00000000 0.00000000
|
||
49 0.39634021 0.39569527 -0.14447728 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00013460 -0.00003334
|
||
52 0.39634021 0.39569527 -0.14447728 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00003334 0.00013460
|
||
54 0.38583628 0.40720787 -0.14205360 0.00000000 0.00000000
|
||
55 -0.64452962 -0.65065631 0.23240287 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00010664 0.00002642
|
||
58 -0.64452962 -0.65065631 0.23240287 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00002642 -0.00010664
|
||
60 -0.63524261 -0.66092045 0.23002859 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.47397202 0.86059181
|
||
62 0.00000000 0.00000000 0.00000000 0.38486836 -1.55360752
|
||
63 0.50121079 -0.43747671 1.50400954 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.55360752 0.38486836
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.55359361 0.38486491
|
||
67 0.00000000 0.00000000 0.00000000 0.86059181 -3.47397202
|
||
68 0.50121079 -0.43747671 1.50400954 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.38486491 -1.55359361
|
||
70 1.11907994 -0.97635617 3.36358252 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -2.90613561 54.12174910 54.21635856
|
||
2 0.00000000 0.00000000 0.58611023 -26.24710619 -26.26035605
|
||
3 0.00000000 0.00000000 2.03399970 -31.85305898 -32.02532720
|
||
4 0.00000000 0.00000000 0.71178946 -15.26886232 -15.17790540
|
||
5 -0.89619180 -0.35111755 0.00000000 0.00000000 0.00000000
|
||
6 -0.35111755 0.89619180 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.97556012 -0.06772114 0.10087276
|
||
8 5.95437963 2.33285687 0.00000000 0.00000000 0.00000000
|
||
9 2.33285687 -5.95437963 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.30966273 0.25152425 -0.37583821
|
||
11 -0.44103504 -0.17279241 0.00000000 0.00000000 0.00000000
|
||
12 -0.17279241 0.44103504 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.48869583 -0.05904540 0.08241743
|
||
14 0.00000000 0.00000000 0.12935982 3.50562086 3.51494245
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00012779 0.00005007 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.12935982 3.50562086 3.51494245
|
||
18 0.00005007 -0.00012779 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.13716612 3.51305285 3.50586675
|
||
20 0.00000000 0.00000000 -0.20607621 3.27042307 3.27917148
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00010146 -0.00003975 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.20607621 3.27042307 3.27917148
|
||
24 -0.00003975 0.00010146 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.21285283 3.25771460 3.29456830
|
||
26 -3.33937553 -1.30832860 0.00000000 0.00000000 0.00000000
|
||
27 -0.58510234 1.49341414 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.57236172 -0.04881138 0.07392223
|
||
29 -1.49341414 -0.58510234 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.49342712 -0.58510742 0.00000000 0.00000000 0.00000000
|
||
32 -1.30832860 3.33937553 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.57236172 -0.04881138 0.07392223
|
||
34 -0.58510742 1.49342712 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.51703481 -0.11132397 0.16790489
|
||
36 0.00000000 0.00000000 2.90613092 54.12193250 -54.21617549
|
||
37 0.00000000 0.00000000 -0.58610897 -26.24719502 26.26026727
|
||
38 0.00000000 0.00000000 -2.03399699 -31.85316732 32.02521946
|
||
39 0.00000000 0.00000000 -0.71178804 -15.26891366 15.17785375
|
||
40 0.89611058 0.35108573 0.00000000 0.00000000 0.00000000
|
||
41 0.35108573 -0.89611058 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.97555497 0.06772080 0.10087298
|
||
43 -5.95383854 -2.33264488 0.00000000 0.00000000 0.00000000
|
||
44 -2.33264488 5.95383854 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.30962786 -0.25152299 -0.37583905
|
||
46 0.44099510 0.17277676 0.00000000 0.00000000 0.00000000
|
||
47 0.17277676 -0.44099510 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.48869330 0.05904512 0.08241762
|
||
49 0.00000000 0.00000000 -0.12935967 3.50563275 -3.51493059
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00012780 0.00005007 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.12935967 3.50563275 -3.51493059
|
||
53 0.00005007 -0.00012780 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.13716599 3.51306471 -3.50585487
|
||
55 0.00000000 0.00000000 0.20607598 3.27043416 -3.27916042
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00010147 -0.00003976 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.20607598 3.27043416 -3.27916042
|
||
59 -0.00003976 0.00010147 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.21285260 3.25772575 -3.29455729
|
||
61 3.33907190 1.30820964 0.00000000 0.00000000 0.00000000
|
||
62 0.58504914 -1.49327835 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.57235294 0.04881114 0.07392239
|
||
64 1.49327835 0.58504914 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.49329133 0.58505422 0.00000000 0.00000000 0.00000000
|
||
67 1.30820964 -3.33907190 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.57235294 0.04881114 0.07392239
|
||
69 0.58505422 -1.49329133 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.51701518 0.11132341 0.16790526
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50300049
|
||
2 -0.49691237
|
||
3 0.21736213
|
||
4 0.26550052
|
||
5 0.46565919
|
||
6 0.47673572
|
||
7 0.47673572
|
||
8 0.48000506
|
||
9 0.48000506
|
||
10 0.51053489
|
||
11 1.12581925
|
||
12 1.12617209
|
||
13 1.80009084
|
||
14 1.82289436
|
||
15 1.82289436
|
||
16 1.82826453
|
||
17 1.82826453
|
||
18 1.87094289
|
||
19 2.06817104
|
||
20 2.06817104
|
||
21 2.06819112
|
||
22 2.06819112
|
||
23 2.06819168
|
||
24 2.06819168
|
||
25 2.06820170
|
||
26 2.06820170
|
||
27 2.06912694
|
||
28 2.07041341
|
||
29 3.05658382
|
||
30 3.05867115
|
||
31 4.40388163
|
||
32 4.42809709
|
||
33 4.42809709
|
||
34 4.43361135
|
||
35 4.43361135
|
||
36 4.47686382
|
||
37 6.05508884
|
||
38 6.05508884
|
||
39 6.05508937
|
||
40 6.05508937
|
||
41 6.05509110
|
||
42 6.05509110
|
||
43 6.05509127
|
||
44 6.05509127
|
||
45 6.05509393
|
||
46 6.05509393
|
||
47 6.05509409
|
||
48 6.05509409
|
||
49 6.05512651
|
||
50 6.05515063
|
||
51 8.12095317
|
||
52 8.12095317
|
||
53 8.12096000
|
||
54 8.12096000
|
||
55 8.12096035
|
||
56 8.12096035
|
||
57 8.12096152
|
||
58 8.12096152
|
||
59 8.12147384
|
||
60 8.12187842
|
||
61 9.63564481
|
||
62 9.63743929
|
||
63 9.68941054
|
||
64 9.69893405
|
||
65 9.69893405
|
||
66 9.70163204
|
||
67 9.70163204
|
||
68 9.72731275
|
||
69 22.39380251
|
||
70 22.44885638
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03384964
|
||
2 0.05974547
|
||
3 0.33910246
|
||
4 0.36640523
|
||
5 0.53232589
|
||
6 0.54300514
|
||
7 0.54300514
|
||
8 0.54641274
|
||
9 0.54641274
|
||
10 0.57958756
|
||
11 1.22082857
|
||
12 1.22130358
|
||
13 1.86967043
|
||
14 1.89187152
|
||
15 1.89187152
|
||
16 1.89710239
|
||
17 1.89710239
|
||
18 1.93862659
|
||
19 2.11297866
|
||
20 2.11297866
|
||
21 2.11299112
|
||
22 2.11299112
|
||
23 2.11299156
|
||
24 2.11299156
|
||
25 2.11299276
|
||
26 2.11299276
|
||
27 2.11397556
|
||
28 2.11522471
|
||
29 3.13223432
|
||
30 3.13437515
|
||
31 4.45255119
|
||
32 4.47635662
|
||
33 4.47635662
|
||
34 4.48177489
|
||
35 4.48177489
|
||
36 4.52433123
|
||
37 6.08680417
|
||
38 6.08680417
|
||
39 6.08680434
|
||
40 6.08680434
|
||
41 6.08680641
|
||
42 6.08680641
|
||
43 6.08680658
|
||
44 6.08680658
|
||
45 6.08680963
|
||
46 6.08680963
|
||
47 6.08680981
|
||
48 6.08680981
|
||
49 6.08684200
|
||
50 6.08686448
|
||
51 8.16511525
|
||
52 8.16511525
|
||
53 8.16512122
|
||
54 8.16512122
|
||
55 8.16512153
|
||
56 8.16512153
|
||
57 8.16512179
|
||
58 8.16512179
|
||
59 8.16563615
|
||
60 8.16603080
|
||
61 9.69625440
|
||
62 9.69817196
|
||
63 9.73396564
|
||
64 9.74201147
|
||
65 9.74201147
|
||
66 9.74467895
|
||
67 9.74467895
|
||
68 9.77130910
|
||
69 22.40581075
|
||
70 22.46088409
|
||
|
||
Total CPU time for UHF = 1.225 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.348 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 | 0.731218 | 19.897466 |
|
||
| 2 | 0.735587 | 20.016345 |
|
||
| 3 | 0.793470 | 21.591429 |
|
||
| 4 | 0.797494 | 21.700920 |
|
||
| 5 | 0.977989 | 26.612445 |
|
||
| 6 | 0.977989 | 26.612445 |
|
||
| 7 | 0.978309 | 26.621142 |
|
||
| 8 | 0.978309 | 26.621142 |
|
||
| 9 | 0.979962 | 26.666124 |
|
||
| 10 | 0.985139 | 26.807008 |
|
||
| 11 | 1.040204 | 28.305386 |
|
||
| 12 | 1.040204 | 28.305386 |
|
||
| 13 | 1.044012 | 28.409022 |
|
||
| 14 | 1.044012 | 28.409022 |
|
||
| 15 | 1.056689 | 28.753963 |
|
||
| 16 | 1.059290 | 28.824760 |
|
||
| 17 | 1.626382 | 44.256098 |
|
||
| 18 | 1.626433 | 44.257504 |
|
||
| 19 | 1.702796 | 46.335437 |
|
||
| 20 | 1.702841 | 46.336672 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.687340 0.921096| 0.013271 -0.683333| 0.964760 0.984324| -13.674537 0.248475|
|
||
| 2| -13.521674 1.625757| 0.007993 -0.812602| 0.964475 0.981174| -13.513965 0.828453|
|
||
| 3| 5.914725 9.227448| -0.143959 -1.045400| 0.994397 0.968415| 5.771573 8.215067|
|
||
| 4| 7.224637 9.970394| -0.137851 -0.910859| 0.994854 0.971359| 7.087495 9.085624|
|
||
| 5| 12.671232 14.485325| -0.273883 -0.569535| 0.991047 0.978025| 12.399801 13.928306|
|
||
| 6| 12.972640 14.775922| -0.280650 -0.562634| 0.990921 0.978925| 12.694538 14.225146|
|
||
| 7| 12.972640 14.775922| -0.280650 -0.562634| 0.990921 0.978925| 12.694538 14.225146|
|
||
| 8| 13.061603 14.868648| -0.283506 -0.566915| 0.990826 0.978724| 12.780698 14.313794|
|
||
| 9| 13.061603 14.868648| -0.283506 -0.566915| 0.990826 0.978724| 12.780698 14.313794|
|
||
| 10| 13.892362 15.771381| -0.312255 -0.637965| 0.989822 0.973491| 13.583285 15.150328|
|
||
| 11| 30.635102 33.220437| -0.535621 -0.423474| 0.822966 0.617493| 30.194304 32.958945|
|
||
| 12| 30.644704 33.233363| -0.533808 -0.422489| 0.817494 0.626447| 30.208319 32.968696|
|
||
| 13| 48.982967 50.876324| -0.812253 -0.981724| 0.941374 0.928015| 48.218333 49.965270|
|
||
| 14| 49.603482 51.480446| -0.842233 -1.033972| 0.948910 0.933154| 48.804279 50.515592|
|
||
| 15| 49.603482 51.480446| -0.842233 -1.033972| 0.948910 0.933154| 48.804279 50.515592|
|
||
| 16| 49.749612 51.622785| -0.849471 -1.043867| 0.948087 0.932351| 48.944240 50.649535|
|
||
| 17| 49.749612 51.622785| -0.849471 -1.043867| 0.948087 0.932351| 48.944240 50.649535|
|
||
| 18| 50.910949 52.752717| -0.881757 -1.242493| 0.778783 0.770847| 50.224252 51.794944|
|
||
| 19| 56.277800 57.497078| -0.572908 -0.662781| 0.939362 0.944589| 55.739633 56.871023|
|
||
| 20| 56.277800 57.497078| -0.572908 -0.662781| 0.939362 0.944589| 55.739633 56.871023|
|
||
| 21| 56.278347 57.497417| -0.554899 -0.654827| 0.955849 0.951087| 55.747947 56.874620|
|
||
| 22| 56.278347 57.497417| -0.554899 -0.654827| 0.955849 0.951087| 55.747947 56.874620|
|
||
| 23| 56.278362 57.497429| -0.554674 -0.654588| 0.955835 0.951071| 55.748185 56.874869|
|
||
| 24| 56.278362 57.497429| -0.554674 -0.654588| 0.955835 0.951071| 55.748185 56.874869|
|
||
| 25| 56.278635 57.497462| -0.568478 -0.659432| 0.940304 0.944786| 55.744093 56.874439|
|
||
| 26| 56.278635 57.497462| -0.568478 -0.659432| 0.940304 0.944786| 55.744093 56.874439|
|
||
| 27| 56.303812 57.524205| -0.581189 -0.663251| 0.925956 0.941075| 55.765657 56.900036|
|
||
| 28| 56.338818 57.558196| -0.572283 -0.658250| 0.932273 0.941618| 55.805295 56.938376|
|
||
| 29| 83.173882 85.232437| 0.426812 0.272866| 0.730926 0.723548| 83.485850 85.429869|
|
||
| 30| 83.230681 85.290692| 0.447916 0.285575| 0.729652 0.717877| 83.557504 85.495700|
|
||
| 31| 119.835723 121.160089| -0.647668 -0.683170| 0.856050 0.893981| 119.281287 120.549348|
|
||
| 32| 120.494659 121.807868| -0.718776 -0.761896| 0.734768 0.816393| 119.966525 121.185862|
|
||
| 33| 120.494659 121.807868| -0.718776 -0.761896| 0.734768 0.816393| 119.966525 121.185862|
|
||
| 34| 120.644710 121.955306| -0.746664 -0.767955| 0.675162 0.862230| 120.140591 121.293152|
|
||
| 35| 120.644710 121.955306| -0.746664 -0.767955| 0.675162 0.862230| 120.140591 121.293152|
|
||
| 36| 121.821669 123.113324| -0.715428 -0.755525| 0.813890 0.776611| 121.239390 122.526574|
|
||
| 37| 164.767360 165.630378| -0.759344 -0.797693| 0.959926 0.957915| 164.038446 164.866256|
|
||
| 38| 164.767360 165.630378| -0.759344 -0.797693| 0.959926 0.957915| 164.038446 164.866256|
|
||
| 39| 164.767374 165.630383| -0.759365 -0.797693| 0.959898 0.957915| 164.038461 164.866261|
|
||
| 40| 164.767374 165.630383| -0.759365 -0.797693| 0.959898 0.957915| 164.038461 164.866261|
|
||
| 41| 164.767421 165.630439| -0.759660 -0.798059| 0.960118 0.957996| 164.038059 164.865901|
|
||
| 42| 164.767421 165.630439| -0.759660 -0.798059| 0.960118 0.957996| 164.038059 164.865901|
|
||
| 43| 164.767426 165.630443| -0.759660 -0.798058| 0.960118 0.957996| 164.038063 164.865906|
|
||
| 44| 164.767426 165.630443| -0.759660 -0.798058| 0.960118 0.957996| 164.038063 164.865906|
|
||
| 45| 164.767498 165.630527| -0.759907 -0.798323| 0.960138 0.958018| 164.037883 164.865719|
|
||
| 46| 164.767498 165.630527| -0.759907 -0.798323| 0.960138 0.958018| 164.037883 164.865719|
|
||
| 47| 164.767503 165.630531| -0.759907 -0.798323| 0.960138 0.958018| 164.037887 164.865724|
|
||
| 48| 164.767503 165.630531| -0.759907 -0.798323| 0.960138 0.958018| 164.037887 164.865724|
|
||
| 49| 164.768385 165.631407| -0.758929 -0.797443| 0.959463 0.957753| 164.040221 164.867654|
|
||
| 50| 164.769041 165.632019| -0.758985 -0.797509| 0.959383 0.957806| 164.040884 164.868161|
|
||
| 51| 220.982391 222.184103| -2.219204 -2.312623| 0.867472 0.860549| 219.057293 220.193978|
|
||
| 52| 220.982391 222.184103| -2.219204 -2.312623| 0.867472 0.860549| 219.057293 220.193978|
|
||
| 53| 220.982577 222.184265| -2.226150 -2.320193| 0.867934 0.861463| 219.050425 220.185505|
|
||
| 54| 220.982577 222.184265| -2.226150 -2.320193| 0.867934 0.861463| 219.050425 220.185505|
|
||
| 55| 220.982587 222.184274| -2.226144 -2.320188| 0.867934 0.861463| 219.050441 220.185518|
|
||
| 56| 220.982587 222.184274| -2.226144 -2.320188| 0.867934 0.861463| 219.050441 220.185518|
|
||
| 57| 220.982619 222.184281| -2.219157 -2.312566| 0.867477 0.860555| 219.057552 220.194192|
|
||
| 58| 220.982619 222.184281| -2.219157 -2.312566| 0.867477 0.860555| 219.057552 220.194192|
|
||
| 59| 220.996560 222.198277| -2.216082 -2.307659| 0.864759 0.853803| 219.080184 220.227992|
|
||
| 60| 221.007569 222.209016| -2.218177 -2.310391| 0.866076 0.856796| 219.086460 220.229483|
|
||
| 61| 262.199250 263.848522| -2.696434 -2.760890| 0.893346 0.892289| 259.790402 261.385008|
|
||
| 62| 262.248081 263.900701| -2.704766 -2.808453| 0.892341 0.889869| 259.834508 261.401544|
|
||
| 63| 263.662290 264.874697| -1.742998 -1.889283| 0.927376 0.921345| 262.045876 263.134015|
|
||
| 64| 263.921439 265.093635| -1.700048 -1.767852| 0.928875 0.925680| 262.342306 263.457169|
|
||
| 65| 263.921439 265.093635| -1.700048 -1.767852| 0.928875 0.925680| 262.342306 263.457169|
|
||
| 66| 263.994855 265.166220| -1.705183 -1.773150| 0.928498 0.925286| 262.411596 263.525549|
|
||
| 67| 263.994855 265.166220| -1.705183 -1.773150| 0.928498 0.925286| 262.411596 263.525549|
|
||
| 68| 264.693662 265.890864| -1.815202 -1.924956| 0.920371 0.916008| 263.023002 264.127588|
|
||
| 69| 609.366404 609.693165| -0.952260 -0.956093| 0.966366 0.966105| 608.446173 608.769479|
|
||
| 70| 610.864497 611.191787| -1.009428 -1.013730| 0.962200 0.961895| 609.893226 610.216686|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.248475 eV
|
||
UG0W0 HOMO-LUMO gap : 0.248475 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028133 au
|
||
RPA@UG0W0 correlation energy: -0.028277 au
|
||
GM@UG0W0 total energy : -1.053987 au
|
||
GM@UG0W0 correlation energy: -0.054131 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.024169 | 0.657667 |
|
||
| 2 | 0.024238 | 0.659547 |
|
||
| 3 | 0.376974 | 10.257981 |
|
||
| 4 | 0.377250 | 10.265494 |
|
||
| 5 | 0.454619 | 12.370801 |
|
||
| 6 | 0.454763 | 12.374730 |
|
||
| 7 | 0.585339 | 15.927896 |
|
||
| 8 | 0.586099 | 15.948564 |
|
||
| 9 | 0.598595 | 16.288590 |
|
||
| 10 | 0.598595 | 16.288590 |
|
||
| 11 | 0.598657 | 16.290282 |
|
||
| 12 | 0.598657 | 16.290282 |
|
||
| 13 | 0.708736 | 19.285691 |
|
||
| 14 | 0.709815 | 19.315046 |
|
||
| 15 | 0.886203 | 24.114810 |
|
||
| 16 | 0.886828 | 24.131829 |
|
||
| 17 | 0.891075 | 24.247391 |
|
||
| 18 | 0.891075 | 24.247391 |
|
||
| 19 | 0.891149 | 24.249396 |
|
||
| 20 | 0.891149 | 24.249396 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.657667 eV f = 0.0000 <S**2> = 0.0031
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.638765
|
||
1A -> 4B = 0.261124
|
||
2A -> 1B = 0.646450
|
||
2A -> 3B = -0.310778
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.659547 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.633502
|
||
1A -> 3B = 0.305886
|
||
2A -> 2B = 0.652232
|
||
2A -> 4B = -0.265103
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 10.257981 eV f = 0.0000 <S**2> = 0.2994
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.611929
|
||
1A -> 4B = -0.137681
|
||
2A -> 1B = 0.753144
|
||
2A -> 3B = 0.184677
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 10.265494 eV f = 0.0000 <S**2> = 0.2885
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.762019
|
||
1A -> 3B = -0.163781
|
||
2A -> 2B = -0.609512
|
||
2A -> 4B = 0.123824
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.370801 eV f = 0.0000 <S**2> = 0.9342
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.121894
|
||
1A -> 3B = 0.657229
|
||
2A -> 2B = -0.446089
|
||
2A -> 4B = -0.569669
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.374730 eV f = 0.0000 <S**2> = 0.9139
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.462482
|
||
1A -> 4B = -0.544758
|
||
2A -> 1B = 0.109536
|
||
2A -> 3B = 0.669372
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.927896 eV f = 0.0000 <S**2> = 0.9426
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.396093
|
||
1A -> 10B = -0.550353
|
||
2A -> 3B = 0.338381
|
||
2A -> 5B = -0.645890
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.948564 eV f = 0.0000 <S**2> = 0.9385
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.353506
|
||
1A -> 5B = 0.629890
|
||
2A -> 4B = -0.390461
|
||
2A -> 10B = 0.562650
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.288590 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.333683
|
||
1A -> 9B = -0.607874
|
||
2A -> 6B = 0.333389
|
||
2A -> 7B = -0.634481
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.288590 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.607874
|
||
1A -> 9B = -0.333683
|
||
2A -> 6B = -0.634481
|
||
2A -> 7B = -0.333389
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.290282 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.438738
|
||
1A -> 7B = 0.546130
|
||
2A -> 8B = 0.454552
|
||
2A -> 9B = 0.545161
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.290282 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.546130
|
||
1A -> 7B = -0.438738
|
||
2A -> 8B = 0.545161
|
||
2A -> 9B = -0.454552
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.285691 eV f = 0.0000 <S**2> = 0.8563
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.552395
|
||
1A -> 5B = -0.384906
|
||
2A -> 4B = -0.645623
|
||
2A -> 10B = -0.356475
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.315046 eV f = 0.0000 <S**2> = 0.8569
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.662702
|
||
1A -> 10B = 0.343070
|
||
2A -> 3B = 0.537299
|
||
2A -> 5B = 0.389261
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.114810 eV f = 0.0000 <S**2> = 0.9982
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.660594
|
||
2A -> 10B = 0.736650
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.131829 eV f = 0.0000 <S**2> = 0.9978
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.751862
|
||
2A -> 5B = 0.643042
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.247391 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.616504
|
||
1A -> 7B = -0.355669
|
||
2A -> 8B = 0.614717
|
||
2A -> 9B = 0.339859
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.247391 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.355669
|
||
1A -> 7B = -0.616504
|
||
2A -> 8B = -0.339859
|
||
2A -> 9B = 0.614717
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.249396 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.717729
|
||
2A -> 6B = 0.695075
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.249396 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.717729
|
||
2A -> 7B = 0.695075
|
||
|
||
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 = -0.9998556996
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.482 seconds
|
||
|
||
Total CPU time for QuAcK = 17.812 seconds
|
||
|