2684 lines
195 KiB
Plaintext
2684 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.108625 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 5.8581509889
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------------------
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Nuclear repulsion energy = 0.1707023260
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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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
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
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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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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|
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Scaling integrals by 1.0000000000000000
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|
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Total CPU time for reading integrals = 0.917 seconds
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Lowdin orthogonalization
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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 | -0.9911037351 | -0.6242139935 | 1.000000 |
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| 2 | -0.9984551748 | -0.6261354235 | 0.016428 |
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||
| 3 | -0.9993072098 | -0.6263624835 | 0.006692 |
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||
| 4 | -0.9994240126 | -0.6264247154 | 0.002683 |
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||
| 5 | -0.9994411001 | -0.6264489902 | 0.001067 |
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||
| 6 | -0.9994436628 | -0.6264588873 | 0.000423 |
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||
| 7 | -0.9994440516 | -0.6264628860 | 0.000167 |
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||
| 8 | -0.9994441110 | -0.6264644850 | 0.000066 |
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||
| 9 | -0.9994441201 | -0.6264651202 | 0.000026 |
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||
| 10 | -0.9994441215 | -0.6264653717 | 0.000010 |
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||
| 11 | -0.9994441217 | -0.6264654710 | 0.000004 |
|
||
| 12 | -0.9994441217 | -0.6264655102 | 0.000002 |
|
||
| 13 | -0.9994441217 | -0.6264655256 | 0.000001 |
|
||
| 14 | -0.9994441217 | -0.6264655317 | 0.000000 |
|
||
| 15 | -0.9994441218 | -0.6264655341 | 0.000000 |
|
||
| 16 | -0.9994441218 | -0.6264655351 | 0.000000 |
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||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.3401463823 au
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One-electron a energy: -1.3401463823 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0035667961 au
|
||
Kinetic a energy: 1.0035667961 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3437131783 au
|
||
Potential a energy: -2.3437131783 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
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Two-electron energy: 0.1699999345 au
|
||
Two-electron aa energy: 0.1699999345 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7964654696 au
|
||
Hartree aa energy: 0.7964654696 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6264655351 au
|
||
Exchange a energy: -0.6264655351 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1701464478 au
|
||
Nuclear repulsion: 0.1707023260 au
|
||
UHF energy: -0.9994441218 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.311798 eV
|
||
UHF LUMO a energy: 6.403027 eV
|
||
UHF HOMOa-LUMOa gap: 19.714826 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.772118 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 -0.70249921 0.72828940 0.00927437 -0.07963797 0.14424931
|
||
2 0.00374938 -0.00313984 0.15281145 -0.18681382 0.06043456
|
||
3 0.00555152 -0.00456163 -1.72782403 1.93456755 -0.56952532
|
||
4 0.00701258 0.00345029 1.26005705 -1.62412388 0.27184506
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00049974 -0.00027047 0.00516808 0.03301432 -0.53684706
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00130726 0.00042598 -0.01425961 -0.11358286 1.94314530
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00167009 -0.00160617 0.03276644 0.08754233 -1.04371154
|
||
14 -0.00051630 0.00049017 0.01604206 -0.01753919 0.00418658
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00051630 0.00049017 0.01604206 -0.01753919 0.00418658
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00045730 0.00053250 0.01771397 -0.01548682 0.00978326
|
||
20 -0.00038160 0.00084489 0.18781477 -0.19757648 0.08026952
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00038160 0.00084489 0.18781477 -0.19757648 0.08026952
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00080396 0.00047165 0.18207767 -0.20450121 0.05542924
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00025893 -0.00010253 0.00315412 0.02143451 -0.34936059
|
||
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 -0.00025893 -0.00010253 0.00315412 0.02143451 -0.34936059
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00066234 -0.00030406 0.00618815 0.04680177 -0.78352161
|
||
36 -0.70249880 -0.72828987 0.00927441 0.07963797 0.14424929
|
||
37 0.00374937 0.00313983 0.15281138 0.18681387 0.06043462
|
||
38 0.00555153 0.00456160 -1.72782342 -1.93456803 -0.56952587
|
||
39 0.00701263 -0.00345021 1.26005653 1.62412424 0.27184547
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00049972 -0.00027051 -0.00516810 0.03301422 0.53684700
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00130720 0.00042610 0.01425969 -0.11358247 -1.94314509
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00167002 -0.00160627 -0.03276649 0.08754212 1.04371139
|
||
49 -0.00051630 -0.00049017 0.01604205 0.01753920 0.00418659
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00051630 -0.00049017 0.01604205 0.01753920 0.00418659
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00045730 -0.00053250 0.01771397 0.01548683 0.00978326
|
||
55 -0.00038160 -0.00084489 0.18781471 0.19757653 0.08026958
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00038160 -0.00084489 0.18781471 0.19757653 0.08026958
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00080396 -0.00047165 0.18207760 0.20450126 0.05542930
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00025892 -0.00010256 -0.00315414 0.02143444 0.34936055
|
||
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 0.00025892 -0.00010256 -0.00315414 0.02143444 0.34936055
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00066232 -0.00030411 -0.00618818 0.04680161 0.78352152
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.04089959
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.06957843
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.62048298
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.55996068
|
||
5 -0.20817735 -0.48869101 0.39922465 0.30422797 0.00000000
|
||
6 0.48869101 -0.20817735 0.30422797 -0.39922465 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.44745195
|
||
8 0.75186127 1.76497511 -1.44031102 -1.09758476 0.00000000
|
||
9 -1.76497511 0.75186127 -1.09758476 1.44031102 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.60790632
|
||
11 -0.41649213 -0.97770462 0.83872167 0.63914537 0.00000000
|
||
12 0.97770462 -0.41649213 0.63914537 -0.83872167 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.07455107
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00187253
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00032212 0.00075617 0.00063832 0.00048643 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00187253
|
||
18 -0.00075617 0.00032212 0.00048643 -0.00063832 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00913321
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.07440286
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00140420 -0.00329633 -0.00277677 -0.00211603 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.07440286
|
||
24 0.00329633 -0.00140420 -0.00211603 0.00277677 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03981250
|
||
26 -0.30334915 -0.71210437 0.58014591 0.44209848 0.00000000
|
||
27 0.31846276 -0.13566186 0.19771245 -0.25944914 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28922145
|
||
29 -0.13566186 -0.31846276 0.25944914 0.19771245 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.13577796 -0.31873528 0.25921836 0.19753659 0.00000000
|
||
32 0.71210437 -0.30334915 0.44209848 -0.58014591 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28922145
|
||
34 0.31873528 -0.13577796 0.19753659 -0.25921836 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.64443439
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04089956
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06957839
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.62048273
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.55996060
|
||
40 -0.20817713 -0.48869049 -0.39922515 -0.30422835 0.00000000
|
||
41 0.48869049 -0.20817713 -0.30422835 0.39922515 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44745205
|
||
43 0.75186047 1.76497323 1.44031280 1.09758612 0.00000000
|
||
44 -1.76497323 0.75186047 1.09758612 -1.44031280 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.60790669
|
||
46 -0.41649166 -0.97770351 -0.83872265 -0.63914612 0.00000000
|
||
47 0.97770351 -0.41649166 -0.63914612 0.83872265 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.07455124
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00187252
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00032212 -0.00075617 0.00063832 0.00048643 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00187252
|
||
53 0.00075617 -0.00032212 0.00048643 -0.00063832 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00913320
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07440282
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00140421 0.00329634 -0.00277676 -0.00211603 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07440282
|
||
59 -0.00329634 0.00140421 -0.00211603 0.00277676 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03981247
|
||
61 -0.30334883 -0.71210362 -0.58014662 -0.44209902 0.00000000
|
||
62 0.31846242 -0.13566172 -0.19771269 0.25944946 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28922151
|
||
64 -0.13566172 -0.31846242 -0.25944946 -0.19771269 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.13577781 -0.31873495 -0.25921869 -0.19753683 0.00000000
|
||
67 0.71210362 -0.30334883 -0.44209902 0.58014662 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28922151
|
||
69 0.31873495 -0.13577781 -0.19753683 0.25921869 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.64443454
|
||
11 12 13 14 15
|
||
1 2.11307052 -2.01073723 -0.05697926 0.00000000 0.00000000
|
||
2 0.90883675 -0.96258778 -0.08481104 0.00000000 0.00000000
|
||
3 -4.88420001 4.82121855 0.16199309 0.00000000 0.00000000
|
||
4 0.44631597 -0.66144864 0.01836675 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.41743008 1.53127846
|
||
6 0.00000000 0.00000000 0.00000000 1.53127846 0.41743008
|
||
7 -0.09073315 -0.05585807 -1.48590226 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 1.58358735 -5.80914825
|
||
9 0.00000000 0.00000000 0.00000000 -5.80914825 -1.58358735
|
||
10 0.34048162 0.20642288 5.63832173 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.29737388 1.09087063
|
||
12 0.00000000 0.00000000 0.00000000 1.09087063 0.29737388
|
||
13 -0.06281330 -0.11147744 -0.99850634 0.00000000 0.00000000
|
||
14 0.04388122 -0.04131508 -0.00908627 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00141996 -0.00520889
|
||
17 0.04388122 -0.04131508 -0.00908627 0.00000000 0.00000000
|
||
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32 0.00000000 -0.00818654 -0.00061040 0.00000000 0.00000000
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37 0.10972920 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.07063375 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00086027 -0.01153779 0.00000000 0.00000000
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44 0.00000000 0.02527904 0.00188483 0.00000000 0.00000000
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46 0.00000000 0.00049331 -0.00661616 0.00000000 0.00000000
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47 0.00000000 -0.00661616 -0.00049331 0.00000000 0.00000000
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48 0.03089979 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.42560282 0.00000000 0.00000000 0.42205846 0.61896331
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50 0.00000000 0.00000000 0.00000000 0.71471727 -0.48735113
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51 0.00000000 -0.06433664 0.86287107 0.00000000 0.00000000
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52 0.42560282 0.00000000 0.00000000 -0.42205846 -0.61896331
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53 0.00000000 0.86287107 0.06433664 0.00000000 0.00000000
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54 -0.87167671 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.22055932 0.00000000 0.00000000 -0.20562414 -0.30155490
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56 0.00000000 0.00000000 0.00000000 -0.34820561 0.23743430
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57 0.00000000 0.03132867 -0.42017432 0.00000000 0.00000000
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58 -0.22055932 0.00000000 0.00000000 0.20562414 0.30155490
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59 0.00000000 -0.42017432 -0.03132867 0.00000000 0.00000000
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60 0.41074539 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00061042 -0.00818682 0.00000000 0.00000000
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62 0.00000000 -0.00366126 -0.00027299 0.00000000 0.00000000
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63 0.01822674 0.00000000 0.00000000 0.00001041 0.00001527
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64 0.00000000 0.00027299 -0.00366126 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00001763 -0.00001202
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66 0.00000000 0.00027338 -0.00366656 0.00000000 0.00000000
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67 0.00000000 -0.00818682 -0.00061042 0.00000000 0.00000000
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68 0.01822674 0.00000000 0.00000000 -0.00001041 -0.00001527
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69 0.00000000 -0.00366656 -0.00027338 0.00000000 0.00000000
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70 0.04036933 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 -0.21256561
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.06982841
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.17983642
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00762843
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5 0.00000000 0.00000000 -0.00546096 0.01134319 0.00000000
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6 0.00000000 0.00000000 -0.01134319 -0.00546096 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.11699219
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8 0.00000000 0.00000000 0.01213370 -0.02520344 0.00000000
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9 0.00000000 0.00000000 0.02520344 0.01213370 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.28092452
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11 0.00000000 0.00000000 -0.00311010 0.00646012 0.00000000
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12 0.00000000 0.00000000 -0.00646012 -0.00311010 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.07500716
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14 -0.25865928 -0.70310276 0.00000000 0.00000000 -0.43900341
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15 0.81187313 -0.29867400 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.37539765 -0.77975483 0.00000000
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17 0.25865928 0.70310276 0.00000000 0.00000000 -0.43900341
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18 0.00000000 0.00000000 0.77975483 0.37539765 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.85976246
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20 0.12602432 0.34256667 0.00000000 0.00000000 0.19816225
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21 -0.39556192 0.14552035 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.18301303 0.38014436 0.00000000
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23 -0.12602432 -0.34256667 0.00000000 0.00000000 0.19816225
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24 0.00000000 0.00000000 -0.38014436 -0.18301303 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.44156799
|
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26 0.00000000 0.00000000 -0.00398430 0.00827596 0.00000000
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27 0.00000000 0.00000000 -0.00370112 -0.00178183 0.00000000
|
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28 0.00000815 0.00002215 0.00000000 0.00000000 -0.04239398
|
||
29 0.00000000 0.00000000 -0.00178183 0.00370112 0.00000000
|
||
30 -0.00002557 0.00000941 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.00183731 0.00381635 0.00000000
|
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32 0.00000000 0.00000000 -0.00827596 -0.00398430 0.00000000
|
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33 -0.00000815 -0.00002215 0.00000000 0.00000000 -0.04239398
|
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34 0.00000000 0.00000000 -0.00381635 -0.00183731 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.09839547
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.21256459
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06982802
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.17983584
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.00762817
|
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40 0.00000000 0.00000000 0.00546080 -0.01134286 0.00000000
|
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41 0.00000000 0.00000000 0.01134286 0.00546080 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.11699202
|
||
43 0.00000000 0.00000000 -0.01213336 0.02520273 0.00000000
|
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44 0.00000000 0.00000000 -0.02520273 -0.01213336 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.28092417
|
||
46 0.00000000 0.00000000 0.00311000 -0.00645992 0.00000000
|
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47 0.00000000 0.00000000 0.00645992 0.00311000 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.07500706
|
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49 0.25883578 0.70358253 0.00000000 0.00000000 0.43900493
|
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50 -0.81242713 0.29887781 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.37541024 -0.77978098 0.00000000
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52 -0.25883578 -0.70358253 0.00000000 0.00000000 0.43900493
|
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53 0.00000000 0.00000000 0.77978098 0.37541024 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.85976559
|
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55 -0.12611031 -0.34280041 0.00000000 0.00000000 -0.19816304
|
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56 0.39583182 -0.14561964 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 -0.18301916 0.38015709 0.00000000
|
||
58 0.12611031 0.34280041 0.00000000 0.00000000 -0.19816304
|
||
59 0.00000000 0.00000000 -0.38015709 -0.18301916 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.44156946
|
||
61 0.00000000 0.00000000 0.00398419 -0.00827574 0.00000000
|
||
62 0.00000000 0.00000000 0.00370103 0.00178179 0.00000000
|
||
63 0.00000815 0.00002216 0.00000000 0.00000000 -0.04239394
|
||
64 0.00000000 0.00000000 0.00178179 -0.00370103 0.00000000
|
||
65 -0.00002559 0.00000941 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00183726 -0.00381625 0.00000000
|
||
67 0.00000000 0.00000000 0.00827574 0.00398419 0.00000000
|
||
68 -0.00000815 -0.00002216 0.00000000 0.00000000 -0.04239394
|
||
69 0.00000000 0.00000000 0.00381625 0.00183726 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.09839538
|
||
61 62 63 64 65
|
||
1 10.49981114 -10.35806092 -0.00000000 0.00000000 -1.99706927
|
||
2 -2.43298265 2.27237028 0.00000000 0.00000000 0.43221478
|
||
3 -6.88145331 6.93391193 0.00000000 0.00000000 1.35457278
|
||
4 -2.80576706 2.68984718 0.00000000 0.00000000 0.53517138
|
||
5 0.00000000 0.00000000 -0.24918025 -0.91942622 0.00000000
|
||
6 0.00000000 0.00000000 0.91942622 -0.24918025 0.00000000
|
||
7 -0.14077041 -0.01346541 0.00000000 0.00000000 -0.90983350
|
||
8 0.00000000 0.00000000 1.66215050 6.13300902 0.00000000
|
||
9 0.00000000 0.00000000 -6.13300902 1.66215050 -0.00000000
|
||
10 1.07014650 0.09456862 -0.00000000 0.00000000 6.14438615
|
||
11 0.00000000 0.00000000 -0.12105518 -0.44666986 0.00000000
|
||
12 0.00000000 0.00000000 0.44666986 -0.12105518 0.00000000
|
||
13 -0.07049101 -0.02058623 0.00000000 0.00000000 -0.42514641
|
||
14 -0.39096254 0.43465447 0.00000000 0.00000000 0.09199250
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00117098 -0.00432069 0.00000000
|
||
17 -0.39096254 0.43465447 0.00000000 0.00000000 0.09199250
|
||
18 0.00000000 0.00000000 0.00432069 -0.00117098 0.00000000
|
||
19 -0.41270624 0.42598807 0.00000000 0.00000000 0.06297419
|
||
20 0.66788713 -0.69702788 0.00000000 0.00000000 -0.14879175
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00096074 0.00354493 0.00000000
|
||
23 0.66788713 -0.69702788 0.00000000 0.00000000 -0.14879175
|
||
24 0.00000000 0.00000000 -0.00354493 0.00096074 0.00000000
|
||
25 0.68352042 -0.69271856 0.00000000 0.00000000 -0.12388087
|
||
26 0.00000000 0.00000000 -0.93411983 -3.44671878 0.00000000
|
||
27 0.00000000 0.00000000 1.54141950 -0.41775109 0.00000000
|
||
28 -0.27809509 -0.02436080 0.00000000 0.00000000 -1.55222593
|
||
29 0.00000000 0.00000000 -0.41775109 -1.54141950 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.41751291 -1.54054068 0.00000000
|
||
32 0.00000000 0.00000000 3.44671878 -0.93411983 0.00000000
|
||
33 -0.27809509 -0.02436080 0.00000000 0.00000000 -1.55222593
|
||
34 0.00000000 0.00000000 1.54054068 -0.41751291 0.00000000
|
||
35 -0.61510406 -0.04998168 0.00000000 0.00000000 -3.46443240
|
||
36 10.49979280 10.35807798 0.00000000 0.00000000 -1.99707746
|
||
37 -2.43297863 -2.27237426 0.00000000 0.00000000 0.43221659
|
||
38 -6.88144104 -6.93392307 0.00000000 0.00000000 1.35457816
|
||
39 -2.80576229 -2.68985174 0.00000000 0.00000000 0.53517360
|
||
40 0.00000000 0.00000000 -0.24917920 -0.91942233 0.00000000
|
||
41 0.00000000 0.00000000 0.91942233 -0.24917920 0.00000000
|
||
42 0.14077035 -0.01346446 0.00000000 0.00000000 0.90983224
|
||
43 0.00000000 0.00000000 1.66214361 6.13298363 0.00000000
|
||
44 0.00000000 0.00000000 -6.13298363 1.66214361 0.00000000
|
||
45 -1.07014621 0.09456197 0.00000000 0.00000000 -6.14437845
|
||
46 0.00000000 0.00000000 -0.12105467 -0.44666795 0.00000000
|
||
47 0.00000000 0.00000000 0.44666795 -0.12105467 0.00000000
|
||
48 0.07049100 -0.02058578 0.00000000 0.00000000 0.42514575
|
||
49 -0.39096176 -0.43465510 0.00000000 0.00000000 0.09199288
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00117099 0.00432071 0.00000000
|
||
52 -0.39096176 -0.43465510 0.00000000 0.00000000 0.09199288
|
||
53 0.00000000 0.00000000 -0.00432071 0.00117099 0.00000000
|
||
54 -0.41270548 -0.42598875 0.00000000 0.00000000 0.06297449
|
||
55 0.66788590 0.69702895 0.00000000 0.00000000 -0.14879231
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00096074 -0.00354494 0.00000000
|
||
58 0.66788590 0.69702895 0.00000000 0.00000000 -0.14879231
|
||
59 0.00000000 0.00000000 0.00354494 -0.00096074 0.00000000
|
||
60 0.68351920 0.69271967 0.00000000 0.00000000 -0.12388137
|
||
61 0.00000000 0.00000000 -0.93411598 -3.44670458 0.00000000
|
||
62 0.00000000 0.00000000 1.54141315 -0.41774937 0.00000000
|
||
63 0.27809502 -0.02435910 0.00000000 0.00000000 1.55222404
|
||
64 0.00000000 0.00000000 -0.41774937 -1.54141315 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.41751119 -1.54053433 0.00000000
|
||
67 0.00000000 0.00000000 3.44670458 -0.93411598 0.00000000
|
||
68 0.27809502 -0.02435910 0.00000000 0.00000000 1.55222404
|
||
69 0.00000000 0.00000000 1.54053433 -0.41751119 0.00000000
|
||
70 0.61510389 -0.04997791 0.00000000 0.00000000 3.46442817
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.17829648 53.72680557 54.68098668
|
||
2 0.00000000 0.00000000 -0.06337412 -26.09676264 -26.43384934
|
||
3 0.00000000 0.00000000 -0.04004139 -31.56668374 -32.38698389
|
||
4 0.00000000 0.00000000 -0.13091339 -15.16715534 -15.26996234
|
||
5 0.01159259 -0.99472296 0.00000000 0.00000000 0.00000000
|
||
6 -0.99472296 -0.01159259 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.15381822 0.06464385 -0.00699663
|
||
8 -0.07575509 6.50030050 0.00000000 0.00000000 0.00000000
|
||
9 6.50030050 0.07575509 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 7.05522288 -0.23644844 0.02045735
|
||
11 0.00570701 -0.48970044 0.00000000 0.00000000 0.00000000
|
||
12 -0.48970044 -0.00570701 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.60856591 0.02499468 0.02253363
|
||
14 0.00000000 0.00000000 -0.02414133 3.49659577 3.52794442
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00005484 0.00470564 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.02414133 3.49659577 3.52794442
|
||
18 0.00470564 0.00005484 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.03367979 3.48450846 3.53643509
|
||
20 0.00000000 0.00000000 0.02310249 3.21725549 3.34124447
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00004515 -0.00387431 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.02310249 3.21725549 3.34124447
|
||
24 -0.00387431 -0.00004515 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.02663948 3.23161562 3.33341260
|
||
26 0.04236136 -3.63489169 0.00000000 0.00000000 0.00000000
|
||
27 -1.62557298 -0.01894457 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.73013571 0.04578224 -0.00273461
|
||
29 0.01894458 -1.62557298 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.01895570 -1.62652757 0.00000000 0.00000000 0.00000000
|
||
32 -3.63489169 -0.04236136 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.73013571 0.04578224 -0.00273461
|
||
34 -1.62652757 -0.01895570 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.88090450 0.11006091 -0.01317054
|
||
36 0.00000000 0.00000000 -0.17829498 53.72679820 -54.68099392
|
||
37 0.00000000 0.00000000 0.06337382 -26.09675908 26.43385286
|
||
38 0.00000000 0.00000000 0.04004036 -31.56667937 32.38698815
|
||
39 0.00000000 0.00000000 0.13091298 -15.16715329 15.26996438
|
||
40 -0.01159264 0.99472680 0.00000000 0.00000000 0.00000000
|
||
41 0.99472680 0.01159264 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.15381922 -0.06464385 -0.00699662
|
||
43 0.07575539 -6.50032616 0.00000000 0.00000000 0.00000000
|
||
44 -6.50032616 -0.07575539 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 7.05522966 0.23644845 0.02045731
|
||
46 -0.00570704 0.48970231 0.00000000 0.00000000 0.00000000
|
||
47 0.48970231 0.00570704 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.60856638 -0.02499468 0.02253363
|
||
49 0.00000000 0.00000000 0.02414125 3.49659529 -3.52794489
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00005484 0.00470562 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02414125 3.49659529 -3.52794489
|
||
53 0.00470562 0.00005484 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.03367984 3.48450798 -3.53643556
|
||
55 0.00000000 0.00000000 -0.02310237 3.21725504 -3.34124490
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00004515 -0.00387430 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.02310237 3.21725504 -3.34124490
|
||
59 -0.00387430 -0.00004515 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.02663957 3.23161517 -3.33341304
|
||
61 -0.04236153 3.63490611 0.00000000 0.00000000 0.00000000
|
||
62 1.62557943 0.01894465 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.73013742 -0.04578224 -0.00273460
|
||
64 -0.01894465 1.62557943 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.01895577 1.62653401 0.00000000 0.00000000 0.00000000
|
||
67 3.63490611 0.04236153 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.73013742 -0.04578224 -0.00273460
|
||
69 1.62653401 0.01895577 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.88090833 -0.11006092 -0.01317052
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49494212 -0.54226877 -0.02952150 -0.01494865 0.15552539
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|
||
61 0.00000000 0.00000000 -0.00204305 0.00910584 0.00000000
|
||
62 0.00000000 0.00000000 -0.00407226 -0.00091368 0.00000000
|
||
63 0.00001131 -0.00002411 0.00000000 0.00000000 0.04282197
|
||
64 0.00000000 0.00000000 -0.00091368 0.00407226 0.00000000
|
||
65 -0.00002784 -0.00001306 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00094224 0.00419953 0.00000000
|
||
67 0.00000000 0.00000000 -0.00910584 -0.00204305 0.00000000
|
||
68 -0.00001131 0.00002411 0.00000000 0.00000000 0.04282197
|
||
69 0.00000000 0.00000000 -0.00419953 -0.00094224 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.09931013
|
||
61 62 63 64 65
|
||
1 -10.36118791 -10.34623247 0.00000000 0.00000000 -2.58064899
|
||
2 2.39787891 2.26486154 0.00000000 0.00000000 0.56640696
|
||
3 6.77420111 6.91120893 -0.00000000 0.00000000 1.73319366
|
||
4 2.77111088 2.68958716 0.00000000 0.00000000 0.69171005
|
||
5 0.00000000 0.00000000 0.24402051 0.90767189 0.00000000
|
||
6 0.00000000 0.00000000 -0.90767189 0.24402051 0.00000000
|
||
7 0.18889033 -0.01715613 0.00000000 0.00000000 -0.88838837
|
||
8 0.00000000 0.00000000 -1.63989886 -6.09985640 0.00000000
|
||
9 0.00000000 0.00000000 6.09985640 -1.63989886 -0.00000000
|
||
10 -1.40539763 0.11776232 0.00000000 0.00000000 6.03870341
|
||
11 0.00000000 0.00000000 0.11927640 0.44366695 0.00000000
|
||
12 0.00000000 0.00000000 -0.44366695 0.11927640 0.00000000
|
||
13 0.09360705 -0.02246778 0.00000000 0.00000000 -0.41747909
|
||
14 0.38628848 0.43555921 0.00000000 0.00000000 0.11398691
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00115281 0.00428806 0.00000000
|
||
17 0.38628848 0.43555921 0.00000000 0.00000000 0.11398691
|
||
18 0.00000000 0.00000000 -0.00428806 0.00115281 0.00000000
|
||
19 0.40922316 0.42729672 0.00000000 0.00000000 0.08639706
|
||
20 -0.65192760 -0.68977715 0.00000000 0.00000000 -0.18421487
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00094383 -0.00351071 0.00000000
|
||
23 -0.65192760 -0.68977715 0.00000000 0.00000000 -0.18421487
|
||
24 0.00000000 0.00000000 0.00351071 -0.00094383 0.00000000
|
||
25 -0.66864230 -0.68576310 0.00000000 0.00000000 -0.16041167
|
||
26 0.00000000 0.00000000 0.92217678 3.43017857 0.00000000
|
||
27 0.00000000 0.00000000 -1.53402249 0.41240999 0.00000000
|
||
28 0.36291398 -0.03003929 0.00000000 0.00000000 -1.52601958
|
||
29 0.00000000 0.00000000 0.41240999 1.53402249 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.41217677 1.53315499 0.00000000
|
||
32 0.00000000 0.00000000 -3.43017857 0.92217678 0.00000000
|
||
33 0.36291398 -0.03003929 0.00000000 0.00000000 -1.52601958
|
||
34 0.00000000 0.00000000 -1.53315499 0.41217677 0.00000000
|
||
35 0.80453329 -0.06280911 0.00000000 0.00000000 -3.40627690
|
||
36 -10.36116690 10.34624662 -0.00000000 0.00000000 -2.58067683
|
||
37 2.39787431 -2.26486490 0.00000000 0.00000000 0.56641307
|
||
38 6.77418708 -6.91121805 0.00000000 0.00000000 1.73321214
|
||
39 2.77110541 -2.68959095 0.00000000 0.00000000 0.69171740
|
||
40 0.00000000 0.00000000 0.24401933 0.90766749 0.00000000
|
||
41 0.00000000 0.00000000 -0.90766749 0.24401933 0.00000000
|
||
42 -0.18889022 -0.01715338 0.00000000 0.00000000 0.88838696
|
||
43 0.00000000 -0.00000000 -1.63989108 -6.09982747 0.00000000
|
||
44 0.00000000 0.00000000 6.09982747 -1.63989108 0.00000000
|
||
45 1.40539708 0.11774336 -0.00000000 0.00000000 -6.03869482
|
||
46 0.00000000 0.00000000 0.11927582 0.44366477 0.00000000
|
||
47 0.00000000 0.00000000 -0.44366477 0.11927582 0.00000000
|
||
48 -0.09360702 -0.02246648 0.00000000 0.00000000 0.41747838
|
||
49 0.38628759 -0.43555969 0.00000000 0.00000000 0.11398812
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00115282 -0.00428808 0.00000000
|
||
52 0.38628759 -0.43555969 0.00000000 0.00000000 0.11398812
|
||
53 0.00000000 0.00000000 0.00428808 -0.00115282 0.00000000
|
||
54 0.40922230 -0.42729732 0.00000000 0.00000000 0.08639816
|
||
55 -0.65192619 0.68977798 0.00000000 0.00000000 -0.18421674
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00094383 0.00351073 0.00000000
|
||
58 -0.65192619 0.68977798 0.00000000 0.00000000 -0.18421674
|
||
59 0.00000000 0.00000000 -0.00351073 0.00094383 0.00000000
|
||
60 -0.66864091 0.68576402 0.00000000 0.00000000 -0.16041346
|
||
61 0.00000000 0.00000000 0.92217243 3.43016238 0.00000000
|
||
62 0.00000000 0.00000000 -1.53401525 0.41240805 0.00000000
|
||
63 -0.36291385 -0.03003448 0.00000000 0.00000000 1.52601748
|
||
64 0.00000000 0.00000000 0.41240805 1.53401525 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.41217482 1.53314775 0.00000000
|
||
67 0.00000000 -0.00000000 -3.43016238 0.92217243 0.00000000
|
||
68 -0.36291385 -0.03003448 0.00000000 0.00000000 1.52601748
|
||
69 0.00000000 0.00000000 -1.53314775 0.41217482 0.00000000
|
||
70 -0.80453298 -0.06279839 0.00000000 0.00000000 3.40627217
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.21304596 53.72851380 54.68288081
|
||
2 0.00000000 0.00000000 -0.07073740 -26.09694331 -26.43408041
|
||
3 0.00000000 0.00000000 -0.06369147 -31.56698542 -32.38739527
|
||
4 0.00000000 0.00000000 -0.13931781 -15.16776339 -15.27064030
|
||
5 -0.00661099 -0.98178594 0.00000000 0.00000000 0.00000000
|
||
6 0.98178594 -0.00661099 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.13967499 0.06462112 -0.00701842
|
||
8 0.04351160 6.46182446 0.00000000 0.00000000 0.00000000
|
||
9 -6.46182446 0.04351160 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 7.01236476 -0.23637841 0.02053463
|
||
11 -0.00327357 -0.48615187 0.00000000 0.00000000 0.00000000
|
||
12 0.48615187 -0.00327357 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.60400956 0.02498246 0.02251285
|
||
14 0.00000000 0.00000000 -0.02547940 3.49650723 3.52784202
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00003139 0.00466093 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.02547940 3.49650723 3.52784202
|
||
18 -0.00466093 0.00003139 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.03190215 3.48441630 3.53633722
|
||
20 0.00000000 0.00000000 0.02521779 3.21701430 3.34101562
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00002580 -0.00383146 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.02521779 3.21701430 3.34101562
|
||
24 0.00383146 -0.00002580 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.02405604 3.23136903 3.33318392
|
||
26 -0.02434608 -3.61558958 0.00000000 0.00000000 0.00000000
|
||
27 1.61694082 -0.01088790 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.72069568 0.04577138 -0.00275165
|
||
29 -0.01088790 -1.61694082 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.01089424 -1.61788273 0.00000000 0.00000000 0.00000000
|
||
32 3.61558958 -0.02434608 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.72069568 0.04577138 -0.00275165
|
||
34 1.61788273 -0.01089424 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.85967218 0.11002908 -0.01320189
|
||
36 0.00000000 0.00000000 -0.21304387 53.72850619 -54.68288829
|
||
37 0.00000000 0.00000000 0.07073697 -26.09693963 26.43408404
|
||
38 0.00000000 0.00000000 0.06369005 -31.56698091 32.38739966
|
||
39 0.00000000 0.00000000 0.13931725 -15.16776126 15.27064242
|
||
40 0.00661102 0.98179028 0.00000000 0.00000000 0.00000000
|
||
41 -0.98179028 0.00661102 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.13967613 -0.06462112 -0.00701841
|
||
43 -0.04351179 -6.46185366 0.00000000 0.00000000 0.00000000
|
||
44 6.46185366 -0.04351179 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 7.01237251 0.23637842 0.02053459
|
||
46 0.00327359 0.48615399 0.00000000 0.00000000 0.00000000
|
||
47 -0.48615399 0.00327359 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.60401010 -0.02498245 0.02251285
|
||
49 0.00000000 0.00000000 0.02547929 3.49650674 -3.52784250
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00003138 0.00466091 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02547929 3.49650674 -3.52784250
|
||
53 -0.00466091 0.00003138 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.03190222 3.48441581 -3.53633771
|
||
55 0.00000000 0.00000000 -0.02521763 3.21701383 -3.34101606
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00002580 -0.00383144 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.02521763 3.21701383 -3.34101606
|
||
59 0.00383144 -0.00002580 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.02405617 3.23136857 -3.33318437
|
||
61 0.02434619 3.61560601 0.00000000 0.00000000 0.00000000
|
||
62 -1.61694816 0.01088795 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.72069764 -0.04577138 -0.00275164
|
||
64 0.01088795 1.61694816 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01089429 1.61789007 0.00000000 0.00000000 0.00000000
|
||
67 -3.61560601 0.02434619 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.72069764 -0.04577138 -0.00275164
|
||
69 -1.61789007 0.01089429 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.85967655 -0.11002909 -0.01320187
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.51094694
|
||
2 -0.48919957
|
||
3 0.23530692
|
||
4 0.26097087
|
||
5 0.40585990
|
||
6 0.46339718
|
||
7 0.46339718
|
||
8 0.49337494
|
||
9 0.49337494
|
||
10 0.61277544
|
||
11 1.10345812
|
||
12 1.14638153
|
||
13 1.75685227
|
||
14 1.80438901
|
||
15 1.80438901
|
||
16 1.84709064
|
||
17 1.84709064
|
||
18 1.93158827
|
||
19 2.06688221
|
||
20 2.06688221
|
||
21 2.06825466
|
||
22 2.06825466
|
||
23 2.06846391
|
||
24 2.06846391
|
||
25 2.07077920
|
||
26 2.07118311
|
||
27 2.07118311
|
||
28 2.15694313
|
||
29 3.02464626
|
||
30 3.09407503
|
||
31 4.40359745
|
||
32 4.41238093
|
||
33 4.41238093
|
||
34 4.45172537
|
||
35 4.45172537
|
||
36 4.57293098
|
||
37 6.05540357
|
||
38 6.05540357
|
||
39 6.05541696
|
||
40 6.05541696
|
||
41 6.05541782
|
||
42 6.05541782
|
||
43 6.05541845
|
||
44 6.05541845
|
||
45 6.05545856
|
||
46 6.05545856
|
||
47 6.05545862
|
||
48 6.05545862
|
||
49 6.05592289
|
||
50 6.05677931
|
||
51 8.11823322
|
||
52 8.12040098
|
||
53 8.12040098
|
||
54 8.12141461
|
||
55 8.12141461
|
||
56 8.12152573
|
||
57 8.12152573
|
||
58 8.12267016
|
||
59 8.12267016
|
||
60 8.13951205
|
||
61 9.61705054
|
||
62 9.66473219
|
||
63 9.69185144
|
||
64 9.69185144
|
||
65 9.69567012
|
||
66 9.71069925
|
||
67 9.71069925
|
||
68 9.76461783
|
||
69 22.19657252
|
||
70 22.68928007
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02837480
|
||
2 0.07172648
|
||
3 0.35940817
|
||
4 0.36099541
|
||
5 0.46989534
|
||
6 0.52909908
|
||
7 0.52909908
|
||
8 0.56054341
|
||
9 0.56054341
|
||
10 0.68203836
|
||
11 1.19796079
|
||
12 1.24275468
|
||
13 1.82895168
|
||
14 1.87412508
|
||
15 1.87412508
|
||
16 1.91542074
|
||
17 1.91542074
|
||
18 1.99084049
|
||
19 2.11188012
|
||
20 2.11188012
|
||
21 2.11312861
|
||
22 2.11312861
|
||
23 2.11332780
|
||
24 2.11332780
|
||
25 2.11601706
|
||
26 2.11601706
|
||
27 2.11657839
|
||
28 2.20614585
|
||
29 3.10163008
|
||
30 3.16889943
|
||
31 4.45263377
|
||
32 4.46103106
|
||
33 4.46103106
|
||
34 4.49969535
|
||
35 4.49969535
|
||
36 4.61880918
|
||
37 6.08717904
|
||
38 6.08717904
|
||
39 6.08718347
|
||
40 6.08718347
|
||
41 6.08718863
|
||
42 6.08718863
|
||
43 6.08718876
|
||
44 6.08718876
|
||
45 6.08723308
|
||
46 6.08723308
|
||
47 6.08723314
|
||
48 6.08723314
|
||
49 6.08770119
|
||
50 6.08852864
|
||
51 8.16255378
|
||
52 8.16467480
|
||
53 8.16467480
|
||
54 8.16567010
|
||
55 8.16567010
|
||
56 8.16577866
|
||
57 8.16577866
|
||
58 8.16690599
|
||
59 8.16690599
|
||
60 8.18361747
|
||
61 9.67854711
|
||
62 9.72652036
|
||
63 9.73511079
|
||
64 9.73511079
|
||
65 9.73977213
|
||
66 9.75374786
|
||
67 9.75374786
|
||
68 9.80704447
|
||
69 22.20859819
|
||
70 22.70142936
|
||
|
||
Total CPU time for UHF = 1.268 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.155 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 | 0.743384 | 20.228512 |
|
||
| 2 | 0.751777 | 20.456892 |
|
||
| 3 | 0.792857 | 21.574747 |
|
||
| 4 | 0.801144 | 21.800251 |
|
||
| 5 | 0.917907 | 24.977516 |
|
||
| 6 | 0.947281 | 25.776836 |
|
||
| 7 | 0.968588 | 26.356632 |
|
||
| 8 | 0.968588 | 26.356632 |
|
||
| 9 | 0.978291 | 26.620659 |
|
||
| 10 | 0.978291 | 26.620659 |
|
||
| 11 | 1.046464 | 28.475727 |
|
||
| 12 | 1.046464 | 28.475727 |
|
||
| 13 | 1.047853 | 28.513542 |
|
||
| 14 | 1.047853 | 28.513542 |
|
||
| 15 | 1.143103 | 31.105407 |
|
||
| 16 | 1.157425 | 31.495139 |
|
||
| 17 | 1.613978 | 43.918568 |
|
||
| 18 | 1.623269 | 44.171399 |
|
||
| 19 | 1.704249 | 46.374969 |
|
||
| 20 | 1.713418 | 46.624485 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.903575 0.772118| 0.032848 -0.729793| 0.964314 0.983131| -13.871899 0.054635|
|
||
| 2| -13.311798 1.951777| 0.010273 -0.832650| 0.964244 0.980536| -13.301893 1.135333|
|
||
| 3| 6.403027 9.779995| -0.174659 -1.048070| 0.993326 0.967820| 6.229534 8.765652|
|
||
| 4| 7.101379 9.823185| -0.135361 -0.933538| 0.994930 0.971024| 6.966705 8.916697|
|
||
| 5| 11.044011 12.786503| -0.262488 -0.532191| 0.991184 0.980130| 10.783837 12.264888|
|
||
| 6| 12.609680 14.397519| -0.282417 -0.558974| 0.990814 0.979350| 12.329857 13.850089|
|
||
| 7| 12.609680 14.397519| -0.282417 -0.558974| 0.990814 0.979350| 12.329857 13.850089|
|
||
| 8| 13.425416 15.253163| -0.303780 -0.595603| 0.990124 0.977321| 13.124636 14.671068|
|
||
| 9| 13.425416 15.253163| -0.303780 -0.595603| 0.990124 0.977321| 13.124636 14.671068|
|
||
| 10| 16.674469 18.559209| -0.395590 -0.755383| 0.986524 0.959849| 16.284210 17.834156|
|
||
| 11| 30.026625 32.598174| -0.303953 0.539945| 0.692570 0.360227| 29.816116 32.792677|
|
||
| 12| 31.194630 33.817077| -0.652397 -0.488541| 0.655704 0.674771| 30.766850 33.487424|
|
||
| 13| 47.806385 49.768310| -0.983878 -1.202456| 0.556918 0.435151| 47.258447 49.245060|
|
||
| 14| 49.099926 50.997541| -0.814704 -0.998763| 0.947756 0.931828| 48.327785 50.066866|
|
||
| 15| 49.099926 50.997541| -0.814704 -0.998763| 0.947756 0.931828| 48.327785 50.066866|
|
||
| 16| 50.261896 52.121253| -0.893039 -1.097605| 0.944827 0.929511| 49.418129 51.101017|
|
||
| 17| 50.261896 52.121253| -0.893039 -1.097605| 0.944827 0.929511| 49.418129 51.101017|
|
||
| 18| 52.561194 54.173529| -0.839224 -1.065553| 0.826368 0.610694| 51.867686 53.522803|
|
||
| 19| 56.242730 57.467185| -0.551891 -0.642428| 0.935731 0.940022| 55.726308 56.863289|
|
||
| 20| 56.242730 57.467185| -0.551891 -0.642428| 0.935731 0.940022| 55.726308 56.863289|
|
||
| 21| 56.280076 57.501158| -0.565027 -0.665216| 0.955505 0.950732| 55.740190 56.868717|
|
||
| 22| 56.280076 57.501158| -0.565027 -0.665216| 0.955505 0.950732| 55.740190 56.868717|
|
||
| 23| 56.285770 57.506579| -0.561733 -0.661613| 0.955251 0.950445| 55.749174 56.877752|
|
||
| 24| 56.285770 57.506579| -0.561733 -0.661613| 0.955251 0.950445| 55.749174 56.877752|
|
||
| 25| 56.348772 57.579757| -0.528672 -0.625446| 0.772661 0.936537| 55.940288 56.994004|
|
||
| 26| 56.359763 57.579757| -0.545808 -0.625446| 0.876681 0.936537| 55.881263 56.994004|
|
||
| 27| 56.359763 57.595032| -0.545808 -0.711593| 0.876681 0.888273| 55.881263 56.962943|
|
||
| 28| 58.693412 60.032286| -0.709222 -0.619298| 0.831421 0.511665| 58.103750 59.715413|
|
||
| 29| 82.304817 84.399653| 0.444058 0.213384| 0.509040 0.527577| 82.530861 84.512230|
|
||
| 30| 84.194070 86.230146| 0.466512 0.375179| 0.306733 0.440114| 84.337165 86.395267|
|
||
| 31| 119.827990 121.162336| -0.528049 -0.547813| 0.849991 0.859497| 119.379153 120.691493|
|
||
| 32| 120.067001 121.390838| -0.677615 -0.710195| 0.811024 0.899675| 119.517439 120.751894|
|
||
| 33| 120.067001 121.390838| -0.677615 -0.710195| 0.811024 0.899675| 119.517439 120.751894|
|
||
| 34| 121.137617 122.442947| -0.711133 -0.757997| 0.846795 0.820772| 120.535434 121.820804|
|
||
| 35| 121.137617 122.442947| -0.711133 -0.757997| 0.846795 0.820772| 120.535434 121.820804|
|
||
| 36| 124.435790 125.684200| -0.766882 -0.835076| 0.925078 0.912483| 123.726365 124.922207|
|
||
| 37| 164.775924 165.640579| -0.763241 -0.801476| 0.959260 0.957471| 164.043777 164.873188|
|
||
| 38| 164.775924 165.640579| -0.763241 -0.801476| 0.959260 0.957471| 164.043777 164.873188|
|
||
| 39| 164.776288 165.640699| -0.765389 -0.801628| 0.959927 0.957569| 164.041571 164.873085|
|
||
| 40| 164.776288 165.640699| -0.765389 -0.801628| 0.959927 0.957569| 164.041571 164.873085|
|
||
| 41| 164.776312 165.640840| -0.763300 -0.803874| 0.959693 0.957793| 164.043778 164.870894|
|
||
| 42| 164.776312 165.640840| -0.763300 -0.803874| 0.959693 0.957793| 164.043778 164.870894|
|
||
| 43| 164.776329 165.640843| -0.765437 -0.803911| 0.959927 0.957794| 164.041565 164.870862|
|
||
| 44| 164.776329 165.640843| -0.765437 -0.803911| 0.959927 0.957794| 164.041565 164.870862|
|
||
| 45| 164.777420 165.642049| -0.766622 -0.805189| 0.960040 0.957910| 164.041433 164.870751|
|
||
| 46| 164.777420 165.642049| -0.766622 -0.805189| 0.960040 0.957910| 164.041433 164.870751|
|
||
| 47| 164.777422 165.642051| -0.766623 -0.805189| 0.960040 0.957910| 164.041434 164.870752|
|
||
| 48| 164.777422 165.642051| -0.766623 -0.805189| 0.960040 0.957910| 164.041434 164.870752|
|
||
| 49| 164.790055 165.654787| -0.761114 -0.799446| 0.958597 0.957261| 164.060454 164.889508|
|
||
| 50| 164.813360 165.677303| -0.764063 -0.801526| 0.958076 0.955919| 164.081330 164.911109|
|
||
| 51| 220.908378 222.114402| -2.125617 -2.247304| 0.699296 0.732797| 219.421943 220.467584|
|
||
| 52| 220.967366 222.172118| -2.207445 -2.302691| 0.863148 0.855407| 219.062014 220.202379|
|
||
| 53| 220.967366 222.172118| -2.207445 -2.302691| 0.863148 0.855407| 219.062014 220.202379|
|
||
| 54| 220.994948 222.199201| -2.235146 -2.330858| 0.864924 0.857913| 219.061717 220.199528|
|
||
| 55| 220.994948 222.199201| -2.235146 -2.330858| 0.864924 0.857913| 219.061717 220.199528|
|
||
| 56| 220.997972 222.202155| -2.235473 -2.331195| 0.864867 0.857854| 219.064584 220.202331|
|
||
| 57| 220.997972 222.202155| -2.235473 -2.331195| 0.864867 0.857854| 219.064584 220.202331|
|
||
| 58| 221.029113 222.232831| -2.215725 -2.311175| 0.862801 0.854676| 219.117385 220.257525|
|
||
| 59| 221.029113 222.232831| -2.215725 -2.311175| 0.862801 0.854676| 219.117385 220.257525|
|
||
| 60| 221.487404 222.687574| -2.253330 -2.350396| 0.847041 0.838173| 219.578741 220.717536|
|
||
| 61| 261.693275 263.366682| -2.702943 -2.824287| 0.875660 0.865348| 259.326416 260.922691|
|
||
| 62| 262.990758 264.672100| -2.563694 -2.885955| 0.394543 0.736613| 261.979270 262.546269|
|
||
| 63| 263.728711 264.905858| -1.687854 -1.754931| 0.929238 0.926036| 262.160292 263.280729|
|
||
| 64| 263.728711 264.905858| -1.687854 -1.754931| 0.929238 0.926036| 262.160292 263.280729|
|
||
| 65| 263.832622 265.032699| -1.683640 -1.774922| 0.908060 0.885531| 262.303776 263.460951|
|
||
| 66| 264.241586 265.412998| -1.724782 -1.793518| 0.925293 0.922849| 262.645658 263.757852|
|
||
| 67| 264.241586 265.412998| -1.724782 -1.793518| 0.925293 0.922849| 262.645658 263.757852|
|
||
| 68| 265.708785 266.863273| -1.779293 -1.849370| 0.887113 0.888693| 264.130351 265.219751|
|
||
| 69| 603.999503 604.326738| -0.816905 -0.819771| 0.973978 0.973773| 603.203855 603.528467|
|
||
| 70| 617.406758 617.737358| -1.577985 -1.606483| 0.887208 0.857492| 616.006758 616.359811|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.054635 eV
|
||
UG0W0 HOMO-LUMO gap : 0.054635 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027793 au
|
||
RPA@UG0W0 correlation energy: -0.028349 au
|
||
GM@UG0W0 total energy : -1.053710 au
|
||
GM@UG0W0 correlation energy: -0.054266 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.022653 | 0.616422 |
|
||
| 2 | 0.023925 | 0.651039 |
|
||
| 3 | 0.345601 | 9.404287 |
|
||
| 4 | 0.346832 | 9.437781 |
|
||
| 5 | 0.458933 | 12.488203 |
|
||
| 6 | 0.460726 | 12.536990 |
|
||
| 7 | 0.577814 | 15.723125 |
|
||
| 8 | 0.588299 | 16.008438 |
|
||
| 9 | 0.596341 | 16.227273 |
|
||
| 10 | 0.596341 | 16.227273 |
|
||
| 11 | 0.598483 | 16.285542 |
|
||
| 12 | 0.598483 | 16.285542 |
|
||
| 13 | 0.682176 | 18.562963 |
|
||
| 14 | 0.682554 | 18.573254 |
|
||
| 15 | 0.858454 | 23.359710 |
|
||
| 16 | 0.858454 | 23.359710 |
|
||
| 17 | 0.860988 | 23.428687 |
|
||
| 18 | 0.860988 | 23.428687 |
|
||
| 19 | 0.894333 | 24.336050 |
|
||
| 20 | 0.908262 | 24.715074 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.616422 eV f = 0.0000 <S**2> = 0.0034
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.597675
|
||
1A -> 4B = 0.261894
|
||
2A -> 1B = 0.691485
|
||
2A -> 3B = -0.297931
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.651039 eV f = 0.0000 <S**2> = 1.9968
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.647244
|
||
1A -> 3B = 0.285420
|
||
2A -> 2B = -0.644974
|
||
2A -> 4B = -0.275986
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.404287 eV f = 0.0000 <S**2> = 0.2385
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.735619
|
||
1A -> 5B = 0.130097
|
||
2A -> 2B = 0.648780
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.437781 eV f = 0.0000 <S**2> = 0.2602
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.665187
|
||
1A -> 4B = -0.143151
|
||
2A -> 1B = 0.703267
|
||
2A -> 3B = 0.157609
|
||
2A -> 5B = -0.122505
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.488203 eV f = 0.0000 <S**2> = 0.9885
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.183941
|
||
1A -> 3B = -0.610783
|
||
1A -> 5B = -0.106787
|
||
2A -> 2B = -0.379309
|
||
2A -> 4B = 0.647805
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.536990 eV f = 0.0000 <S**2> = 0.9538
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.424960
|
||
1A -> 4B = -0.564909
|
||
2A -> 1B = 0.149883
|
||
2A -> 3B = 0.669354
|
||
2A -> 5B = 0.111824
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.723125 eV f = 0.0000 <S**2> = 0.9065
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.116725
|
||
1A -> 4B = -0.311106
|
||
1A -> 10B = 0.381173
|
||
2A -> 3B = -0.337813
|
||
2A -> 5B = 0.789542
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.008438 eV f = 0.0000 <S**2> = 0.8936
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.402047
|
||
1A -> 5B = 0.744910
|
||
2A -> 2B = -0.123008
|
||
2A -> 4B = -0.304151
|
||
2A -> 10B = 0.411263
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.227273 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.612477
|
||
1A -> 9B = -0.169431
|
||
2A -> 7B = 0.768550
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.227273 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.169431
|
||
1A -> 9B = 0.612477
|
||
2A -> 6B = 0.768550
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.285542 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.174032
|
||
1A -> 7B = -0.691999
|
||
2A -> 8B = 0.696689
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.285542 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.691999
|
||
1A -> 7B = -0.174032
|
||
2A -> 9B = 0.696689
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.562963 eV f = 0.0000 <S**2> = 0.8961
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.693888
|
||
1A -> 10B = 0.123206
|
||
2A -> 3B = 0.553374
|
||
2A -> 5B = 0.435720
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.573254 eV f = 0.0000 <S**2> = 0.9009
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.597321
|
||
1A -> 5B = 0.467241
|
||
2A -> 4B = 0.623756
|
||
2A -> 10B = 0.170816
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.359710 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.366149
|
||
1A -> 7B = 0.595345
|
||
2A -> 8B = 0.684032
|
||
2A -> 9B = -0.208435
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.359710 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.595345
|
||
1A -> 7B = 0.366149
|
||
2A -> 8B = 0.208435
|
||
2A -> 9B = 0.684032
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.428687 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.761202
|
||
1A -> 9B = 0.116164
|
||
2A -> 7B = 0.634367
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.428687 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.116164
|
||
1A -> 9B = 0.761202
|
||
2A -> 6B = -0.634367
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.336050 eV f = 0.0000 <S**2> = 0.9940
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.444031
|
||
2A -> 10B = 0.889614
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.715074 eV f = 0.0000 <S**2> = 0.9937
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.910723
|
||
2A -> 5B = -0.397383
|
||
|
||
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 = -0.9994441218
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.491 seconds
|
||
|
||
Total CPU time for QuAcK = 17.832 seconds
|
||
|