2713 lines
197 KiB
Plaintext
2713 lines
197 KiB
Plaintext
209 significant shell pairs computed in 0.000115 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.006032 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 6.6140414391
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------------------
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Nuclear repulsion energy = 0.1511934888
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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
|
||
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
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
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Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
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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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 0.859 seconds
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|
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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 | -0.7910097241 | -0.3920801822 | 1.000000 |
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| 2 | -0.8678791838 | -0.4135342894 | 0.089783 |
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||
| 3 | -0.9643714468 | -0.5307120571 | 0.068671 |
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||
| 4 | -0.9951347944 | -0.5914677452 | 0.023890 |
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||
| 5 | -0.9993233248 | -0.6121396688 | 0.007889 |
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||
| 6 | -0.9998405272 | -0.6198422620 | 0.003241 |
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||
| 7 | -0.9999087921 | -0.6228665168 | 0.001311 |
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||
| 8 | -0.9999184330 | -0.6240685889 | 0.000527 |
|
||
| 9 | -0.9999198566 | -0.6245468183 | 0.000211 |
|
||
| 10 | -0.9999200722 | -0.6247367984 | 0.000084 |
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||
| 11 | -0.9999201053 | -0.6248121466 | 0.000033 |
|
||
| 12 | -0.9999201104 | -0.6248419903 | 0.000013 |
|
||
| 13 | -0.9999201112 | -0.6248537986 | 0.000005 |
|
||
| 14 | -0.9999201113 | -0.6248584672 | 0.000002 |
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||
| 15 | -0.9999201113 | -0.6248603121 | 0.000001 |
|
||
| 16 | -0.9999201113 | -0.6248610408 | 0.000000 |
|
||
| 17 | -0.9999201113 | -0.6248613285 | 0.000000 |
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||
| 18 | -0.9999201113 | -0.6248614421 | 0.000000 |
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||
----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.3023544091 au
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One-electron a energy: -0.6511772046 au
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||
One-electron b energy: -0.6511772046 au
|
||
Kinetic energy: 0.9995705440 au
|
||
Kinetic a energy: 0.4997852720 au
|
||
Kinetic b energy: 0.4997852720 au
|
||
Potential energy: -2.3019249531 au
|
||
Potential a energy: -1.1509624765 au
|
||
Potential b energy: -1.1509624765 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1512408090 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1512408090 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7761022512 au
|
||
Hartree aa energy: 0.3124307211 au
|
||
Hartree ab energy: 0.1512408090 au
|
||
Hartree bb energy: 0.3124307211 au
|
||
Exchange energy: -0.6248614421 au
|
||
Exchange a energy: -0.3124307211 au
|
||
Exchange b energy: -0.3124307211 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1511136001 au
|
||
Nuclear repulsion: 0.1511934888 au
|
||
UHF energy: -0.9999201113 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603962 eV
|
||
UHF LUMO a energy: 1.257173 eV
|
||
UHF HOMOa-LUMOa gap: 14.861135 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603962 eV
|
||
UHF LUMO b energy: 1.257173 eV
|
||
UHF HOMOb-LUMOb gap : 14.861135 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.235019
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.998827
|
||
-------------------------------------------------
|
||
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 -1.01076236 -0.05017301 -0.05831042 0.05855263 -0.03438465
|
||
2 0.00495942 0.00499143 -0.23534379 0.05604983 -0.00182867
|
||
3 0.00766385 -0.09909293 2.54008736 -0.47292638 0.15407572
|
||
4 0.00267370 0.05626591 -1.98527390 0.40073814 -0.06702953
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000951 0.01640001 0.00884011 -0.16439487 0.64020536
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00003620 -0.05781127 -0.03177236 0.59154848 -2.31354458
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00000318 0.03699428 0.01652487 -0.34255021 1.25871182
|
||
14 -0.00072130 0.00121264 -0.02326495 0.00335056 -0.00224013
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00072130 0.00121264 -0.02326495 0.00335056 -0.00224013
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00072106 0.00117850 -0.02326793 0.00380379 -0.00344700
|
||
20 -0.00094952 0.01061374 -0.26819430 0.05039757 -0.02145992
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00094952 0.01061374 -0.26819430 0.05039757 -0.02145992
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00095228 0.01156832 -0.26804659 0.04659758 -0.01707226
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000689 0.01055808 0.00579801 -0.10676999 0.41762440
|
||
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 0.00000689 0.01055808 0.00579801 -0.10676999 0.41762440
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00001495 0.02357552 0.01294896 -0.23865608 0.93428745
|
||
36 -0.00511280 0.72217201 0.11589215 0.04981015 -0.05089433
|
||
37 0.00020253 0.02010112 -0.00463626 -0.35211695 -0.09918973
|
||
38 0.00333646 -0.77323284 0.02618407 2.87724821 0.94269712
|
||
39 -0.00061707 0.86831507 0.10627426 -1.77769128 -0.61112018
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000226 0.00010011 0.05444792 0.01729349 -0.46974185
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00022777 -0.00037829 -0.19712539 -0.06326378 1.71133308
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00005822 -0.00038195 0.11061003 0.01874723 -0.82412290
|
||
49 -0.00002669 0.00882163 -0.00080356 -0.02426008 -0.00791378
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00002669 0.00882163 -0.00080356 -0.02426008 -0.00791378
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00006799 0.00881411 -0.00069276 -0.02384772 -0.01044673
|
||
55 -0.00032427 0.07822913 -0.00491841 -0.31182993 -0.10609513
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00032427 0.07822913 -0.00491841 -0.31182993 -0.10609513
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00022566 0.07828102 -0.00674144 -0.31317515 -0.09561091
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00001216 0.00008598 0.03533501 0.01157096 -0.30814901
|
||
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 -0.00001216 0.00008598 0.03533501 0.01157096 -0.30814901
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00002577 0.00019099 0.07883935 0.02604954 -0.68976905
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.04373806
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02522597
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.38204031
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.44882767
|
||
5 0.67405606 -0.27825878 -0.02909884 -0.04201049 0.00000000
|
||
6 -0.27825878 -0.67405606 0.04201049 -0.02909884 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.28568692
|
||
8 -2.43322850 1.00446720 0.10469572 0.15115101 0.00000000
|
||
9 1.00446720 2.43322850 -0.15115101 0.10469572 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.02574625
|
||
11 1.37941731 -0.56944074 -0.07035180 -0.10156811 0.00000000
|
||
12 -0.56944074 -1.37941731 0.10156811 -0.07035180 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.73266566
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00161104
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00002371 0.00000979 -0.00017772 -0.00025657 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00161104
|
||
18 0.00000979 0.00002371 0.00025657 -0.00017772 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00527944
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.03747723
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00009858 -0.00004069 0.00076029 0.00109764 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.03747723
|
||
24 -0.00004069 -0.00009858 -0.00109764 0.00076029 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02079264
|
||
26 0.98100407 -0.40497077 -0.04184594 -0.06041370 0.00000000
|
||
27 -0.18110843 -0.43871836 0.02701783 -0.01871407 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.18330293
|
||
29 0.43871836 -0.18110843 -0.01871407 -0.02701783 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.43872529 -0.18111130 -0.01866574 -0.02694805 0.00000000
|
||
32 -0.40497077 -0.98100407 0.06041370 -0.04184594 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.18330293
|
||
34 -0.18111130 -0.43872529 0.02694805 -0.01866574 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.40896216
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02868003
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05690235
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.48440506
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.43399660
|
||
40 0.07240623 -0.02989020 0.45088086 0.65094443 0.00000000
|
||
41 -0.02989020 -0.07240623 -0.65094443 0.45088086 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.62418181
|
||
43 -0.26369313 0.10885583 -1.64223835 -2.37092765 0.00000000
|
||
44 0.10885583 0.26369313 2.37092765 -1.64223835 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.27310755
|
||
46 0.12671531 -0.05230967 0.87940886 1.26961765 0.00000000
|
||
47 -0.05230967 -0.12671531 -1.26961765 0.87940886 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.30640376
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224784
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00026172 -0.00010804 -0.00001337 -0.00001930 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224784
|
||
53 -0.00010804 -0.00026172 0.00001930 -0.00001337 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00460935
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.04794036
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00107470 0.00044365 0.00005645 0.00008150 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.04794036
|
||
59 0.00044365 0.00107470 -0.00008150 0.00005645 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03735423
|
||
61 0.10632875 -0.04389384 0.65767915 0.94950266 0.00000000
|
||
62 -0.01962992 -0.04755166 -0.42463050 0.29412306 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.40552607
|
||
64 0.04755166 -0.01962992 0.29412306 0.42463050 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.04762292 -0.01965934 0.29411982 0.42462583 0.00000000
|
||
67 -0.04389384 -0.10632875 -0.94950266 0.65767915 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.40552607
|
||
69 -0.01965934 -0.04762292 -0.42462583 0.29411982 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.90623889
|
||
11 12 13 14 15
|
||
1 2.90997767 0.04514709 0.04845305 0.00000000 0.00000000
|
||
2 1.32295051 -0.02279947 -0.01459664 0.00000000 0.00000000
|
||
3 -6.84542599 0.00924891 -0.09577097 0.00000000 0.00000000
|
||
4 0.76755199 -0.12718201 0.02562207 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.42544245 -1.72245882
|
||
6 0.00000000 0.00000000 0.00000000 -1.72245882 -1.42544245
|
||
7 -0.02717971 -0.04443779 -1.86859481 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.41251453 6.54030854
|
||
9 0.00000000 0.00000000 0.00000000 6.54030854 5.41251453
|
||
10 0.10232379 0.15844836 7.08392528 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.03264129 -1.24781053
|
||
12 0.00000000 0.00000000 0.00000000 -1.24781053 -1.03264129
|
||
13 0.01258818 -0.11147368 -1.32437548 0.00000000 0.00000000
|
||
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.08899432
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40 0.00000000 0.00000000 0.00346763 -0.00039866 0.00000000
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41 0.00000000 0.00000000 0.00039866 0.00346763 0.00000000
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43 0.00000000 0.00000000 -0.00767493 0.00088236 0.00000000
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44 0.00000000 0.00000000 -0.00088236 -0.00767493 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.07813811
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46 0.00000000 0.00000000 0.00193235 -0.00022216 0.00000000
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47 0.00000000 0.00000000 0.00022216 0.00193235 0.00000000
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49 0.00000005 -0.00007105 0.00000000 0.00000000 -0.02046062
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50 0.00008205 0.00000006 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.00210176 0.00024163 0.00000000
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52 -0.00000005 0.00007105 0.00000000 0.00000000 -0.02046062
|
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53 0.00000000 0.00000000 -0.00024163 -0.00210176 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.03649406
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55 -0.00000002 0.00003366 0.00000000 0.00000000 0.01626555
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56 -0.00003887 -0.00000003 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00099598 -0.00011450 0.00000000
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58 0.00000002 -0.00003366 0.00000000 0.00000000 0.01626555
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59 0.00000000 0.00000000 0.00011450 0.00099598 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01064565
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61 0.00000000 0.00000000 0.00254657 -0.00029277 0.00000000
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62 0.00000000 0.00000000 0.00013093 0.00113886 0.00000000
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63 0.00000000 0.00000011 0.00000000 0.00000000 -0.01175660
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64 0.00000000 0.00000000 0.00113886 -0.00013093 0.00000000
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65 -0.00000013 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00114165 -0.00013125 0.00000000
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67 0.00000000 0.00000000 0.00029277 0.00254657 0.00000000
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68 0.00000000 -0.00000011 0.00000000 0.00000000 -0.01175660
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69 0.00000000 0.00000000 0.00013125 0.00114165 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02654990
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.17618790
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08686660
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.01709677
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.09255194
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5 0.00000000 0.00000000 -0.00278168 -0.00178809 0.00000000
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6 0.00000000 0.00000000 0.00178809 -0.00278168 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.03334287
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8 0.00000000 0.00000000 0.00578695 0.00371989 0.00000000
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9 0.00000000 0.00000000 -0.00371989 0.00578695 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.07224592
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11 0.00000000 0.00000000 -0.00156945 -0.00100886 0.00000000
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12 0.00000000 0.00000000 0.00100886 -0.00156945 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01972106
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14 -0.00000087 0.00007151 0.00000000 0.00000000 -0.01783224
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15 0.00008257 0.00000100 0.00000000 0.00000000 0.00000000
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17 0.00000087 -0.00007151 0.00000000 0.00000000 -0.01783224
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18 0.00000000 0.00000000 -0.00115147 0.00179132 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.03940574
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20 0.00000043 -0.00003569 0.00000000 0.00000000 0.00304991
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21 -0.00004121 -0.00000050 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.00089290 -0.00057396 0.00000000
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23 -0.00000043 0.00003569 0.00000000 0.00000000 0.00304991
|
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24 0.00000000 0.00000000 0.00057396 -0.00089290 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02562098
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26 0.00000000 0.00000000 -0.00178244 -0.00114577 0.00000000
|
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27 0.00000000 0.00000000 0.00051240 -0.00079713 0.00000000
|
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28 0.00000000 -0.00000016 0.00000000 0.00000000 -0.01020560
|
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29 0.00000000 0.00000000 -0.00079713 -0.00051240 0.00000000
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30 -0.00000019 -0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 -0.00079998 -0.00051424 0.00000000
|
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32 0.00000000 0.00000000 0.00114577 -0.00178244 0.00000000
|
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33 -0.00000000 0.00000016 0.00000000 0.00000000 -0.01020560
|
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34 0.00000000 0.00000000 0.00051424 -0.00079998 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.02311573
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04978550
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02486172
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00502204
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.02873895
|
||
40 0.00000000 0.00000000 0.00002166 0.00001392 0.00000000
|
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41 0.00000000 0.00000000 -0.00001392 0.00002166 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01447296
|
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43 0.00000000 0.00000000 -0.00003437 -0.00002209 0.00000000
|
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44 0.00000000 0.00000000 0.00002209 -0.00003437 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.03715697
|
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46 0.00000000 0.00000000 0.00001567 0.00001007 0.00000000
|
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47 0.00000000 0.00000000 -0.00001007 0.00001567 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01039561
|
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49 0.01287424 -1.05942226 0.00000000 -0.00000000 0.61081571
|
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50 -1.22331546 -0.01486589 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 1.02912405 0.66152818 0.00000000
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52 -0.01287424 1.05942226 -0.00000000 0.00000000 0.61081571
|
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53 -0.00000000 -0.00000000 -0.66152818 1.02912405 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22363338
|
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55 -0.00624398 0.51381782 -0.00000000 0.00000000 -0.29551971
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56 0.59330571 0.00720993 -0.00000000 0.00000000 0.00000000
|
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57 -0.00000000 -0.00000000 -0.49912378 -0.32084027 0.00000000
|
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58 0.00624398 -0.51381782 0.00000000 0.00000000 -0.29551971
|
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59 0.00000000 0.00000000 0.32084027 -0.49912378 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.59549524
|
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61 0.00000000 0.00000000 0.00000602 0.00000387 0.00000000
|
||
62 0.00000000 0.00000000 -0.00000173 0.00000269 0.00000000
|
||
63 -0.00000003 0.00000252 0.00000000 0.00000000 -0.00577787
|
||
64 0.00000000 0.00000000 0.00000269 0.00000173 0.00000000
|
||
65 0.00000291 0.00000004 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00000142 -0.00000091 0.00000000
|
||
67 0.00000000 0.00000000 -0.00000387 0.00000602 0.00000000
|
||
68 0.00000003 -0.00000252 0.00000000 0.00000000 -0.00577787
|
||
69 0.00000000 0.00000000 0.00000091 -0.00000142 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01357180
|
||
61 62 63 64 65
|
||
1 14.72450385 1.64022614 0.00000000 0.00000000 -1.32236447
|
||
2 -3.32749318 -0.34699556 0.00000000 0.00000000 0.26764943
|
||
3 -9.74927370 -1.09780930 0.00000000 0.00000000 0.90319145
|
||
4 -3.88892737 -0.43300740 0.00000000 0.00000000 0.31729424
|
||
5 0.00000000 0.00000000 1.06572203 0.85709417 0.00000000
|
||
6 0.00000000 0.00000000 -0.85709417 1.06572203 0.00000000
|
||
7 -0.13721827 1.13747844 0.00000000 0.00000000 0.14039201
|
||
8 0.00000000 0.00000000 -7.04056015 -5.66228613 0.00000000
|
||
9 0.00000000 0.00000000 5.66228613 -7.04056015 0.00000000
|
||
10 0.96489502 -7.59645672 0.00000000 0.00000000 -0.99007146
|
||
11 0.00000000 0.00000000 0.52102824 0.41903072 0.00000000
|
||
12 0.00000000 0.00000000 -0.41903072 0.52102824 0.00000000
|
||
13 -0.06577304 0.55494699 0.00000000 0.00000000 0.04831314
|
||
14 -0.58283354 -0.07522704 0.00000000 0.00000000 0.05918343
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00009213 0.00007409 0.00000000
|
||
17 -0.58283354 -0.07522704 0.00000000 0.00000000 0.05918343
|
||
18 0.00000000 0.00000000 -0.00007409 0.00009213 0.00000000
|
||
19 -0.58453765 -0.07182689 0.00000000 0.00000000 0.07350892
|
||
20 0.96592608 0.11192448 0.00000000 0.00000000 -0.08581580
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00007421 -0.00005968 0.00000000
|
||
23 0.96592608 0.11192448 0.00000000 0.00000000 -0.08581580
|
||
24 0.00000000 0.00000000 0.00005968 -0.00007421 0.00000000
|
||
25 0.96716173 0.10958298 0.00000000 0.00000000 -0.10022645
|
||
26 0.00000000 0.00000000 3.94750708 3.17473526 0.00000000
|
||
27 0.00000000 0.00000000 -1.41978477 1.76537883 0.00000000
|
||
28 -0.24519400 1.90935181 0.00000000 0.00000000 0.25443671
|
||
29 0.00000000 0.00000000 1.76537883 1.41978477 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.76536553 1.41977407 0.00000000
|
||
32 0.00000000 0.00000000 -3.17473526 3.94750708 0.00000000
|
||
33 -0.24519400 1.90935181 0.00000000 0.00000000 0.25443671
|
||
34 0.00000000 0.00000000 -1.41977407 1.76536553 0.00000000
|
||
35 -0.54802955 4.26892980 0.00000000 0.00000000 0.56680727
|
||
36 1.72283360 -0.91319722 -0.00000000 0.00000000 14.66774963
|
||
37 -0.42228471 0.20199800 0.00000000 0.00000000 -3.30162847
|
||
38 -1.10819913 0.65163677 0.00000000 0.00000000 -9.69020200
|
||
39 -0.48786197 0.20151445 0.00000000 0.00000000 -3.87666940
|
||
40 0.00000000 0.00000000 0.09795761 0.07878123 0.00000000
|
||
41 0.00000000 0.00000000 -0.07878123 0.09795761 0.00000000
|
||
42 0.04689991 -0.61284041 0.00000000 0.00000000 0.07130561
|
||
43 0.00000000 0.00000000 -0.68218676 -0.54864053 0.00000000
|
||
44 0.00000000 0.00000000 0.54864053 -0.68218676 0.00000000
|
||
45 -0.26717455 4.35831318 0.00000000 0.00000000 -0.50470025
|
||
46 0.00000000 0.00000000 0.04721806 0.03797456 0.00000000
|
||
47 0.00000000 0.00000000 -0.03797456 0.04721806 0.00000000
|
||
48 0.04276911 -0.28807655 0.00000000 0.00000000 0.03132951
|
||
49 -0.06089299 0.02698755 0.00000000 0.00000000 -0.58550293
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00105237 -0.00084636 0.00000000
|
||
52 -0.06089299 0.02698755 0.00000000 0.00000000 -0.58550293
|
||
53 0.00000000 0.00000000 0.00084636 -0.00105237 0.00000000
|
||
54 -0.04661536 0.04268490 0.00000000 0.00000000 -0.58807217
|
||
55 0.11234922 -0.06034821 0.00000000 0.00000000 0.95308625
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00083763 0.00067366 0.00000000
|
||
58 0.11234922 -0.06034821 0.00000000 0.00000000 0.95308625
|
||
59 0.00000000 0.00000000 -0.00067366 0.00083763 0.00000000
|
||
60 0.09819063 -0.07324664 0.00000000 0.00000000 0.95559649
|
||
61 0.00000000 0.00000000 0.38650628 0.31084305 0.00000000
|
||
62 0.00000000 0.00000000 -0.13901324 0.17285087 0.00000000
|
||
63 0.06189131 -1.11014933 0.00000000 0.00000000 0.12869797
|
||
64 0.00000000 0.00000000 0.17285087 0.13901324 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.17270255 0.13889395 0.00000000
|
||
67 0.00000000 0.00000000 -0.31084305 0.38650628 0.00000000
|
||
68 0.06189131 -1.11014933 0.00000000 0.00000000 0.12869797
|
||
69 0.00000000 0.00000000 -0.13889395 0.17270255 0.00000000
|
||
70 0.14044256 -2.48008853 0.00000000 0.00000000 0.28740836
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.71049374 -55.21114454 53.15821267
|
||
2 0.00000000 0.00000000 -0.11847647 26.77268811 -25.73818085
|
||
3 0.00000000 0.00000000 -0.58344110 32.52035698 -31.41404878
|
||
4 0.00000000 0.00000000 -0.11353449 15.56337818 -14.86672606
|
||
5 -0.11078209 -0.10394417 0.00000000 0.00000000 0.00000000
|
||
6 0.10394417 -0.11078209 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.82078162 0.00390889 0.06484615
|
||
8 0.70375074 0.66031235 0.00000000 0.00000000 0.00000000
|
||
9 -0.66031235 0.70375074 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -5.03380364 -0.01207421 -0.24024419
|
||
11 -0.05510603 -0.05170466 0.00000000 0.00000000 0.00000000
|
||
12 0.05170466 -0.05510603 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.42164525 0.02830638 0.07368762
|
||
14 0.00000000 0.00000000 -0.02607610 -3.57930658 3.44288605
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00093871 0.00088077 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.02607610 -3.57930658 3.44288605
|
||
18 -0.00088077 0.00093871 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.04653967 -3.58499441 3.43358492
|
||
20 0.00000000 0.00000000 0.05676912 -3.33687696 3.21968267
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00076143 -0.00071443 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.05676912 -3.33687696 3.21968267
|
||
24 0.00071443 -0.00076143 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.07428878 -3.32509193 3.23757248
|
||
26 -0.39101538 -0.36688030 0.00000000 0.00000000 0.00000000
|
||
27 0.16407386 -0.17486739 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.23865890 -0.00088547 0.04487226
|
||
29 -0.17486739 -0.16407386 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.17500473 -0.16420272 0.00000000 0.00000000 0.00000000
|
||
32 0.36688030 -0.39101538 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.23865890 -0.00088547 0.04487226
|
||
34 0.16420272 -0.17500473 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.77283619 -0.00050721 0.10274871
|
||
36 0.00000000 0.00000000 -1.53694460 -52.73205201 -55.62176549
|
||
37 0.00000000 0.00000000 0.30071590 25.57170028 26.93214417
|
||
38 0.00000000 0.00000000 1.11808548 31.05470576 32.86430250
|
||
39 0.00000000 0.00000000 0.34355954 14.87007348 15.56142566
|
||
40 0.98601943 0.92515825 0.00000000 0.00000000 0.00000000
|
||
41 -0.92515825 0.98601943 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.25378091 -0.00686126 0.06460015
|
||
43 -6.55589168 -6.15123509 0.00000000 0.00000000 0.00000000
|
||
44 6.15123509 -6.55589168 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -8.03927077 0.02300320 -0.23944969
|
||
46 0.48512795 0.45518386 0.00000000 0.00000000 0.00000000
|
||
47 -0.45518386 0.48512795 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.63217539 -0.03164038 0.07232181
|
||
49 0.00000000 0.00000000 0.06352254 -3.41854105 -3.60238136
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00010995 0.00010316 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.06352254 -3.41854105 -3.60238136
|
||
53 -0.00010316 0.00010995 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.07928935 -3.42465651 -3.59333947
|
||
55 0.00000000 0.00000000 -0.11083150 -3.18638618 -3.36821552
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00008809 -0.00008265 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.11083150 -3.18638618 -3.36821552
|
||
59 0.00008265 -0.00008809 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.12426999 -3.17378788 -3.38555659
|
||
61 3.67728270 3.45030568 0.00000000 0.00000000 0.00000000
|
||
62 -1.54302361 1.64453082 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.99886351 -0.00115638 0.04486651
|
||
64 1.64453082 1.54302361 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.64454648 1.54303830 0.00000000 0.00000000 0.00000000
|
||
67 -3.45030568 3.67728270 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.99886351 -0.00115638 0.04486651
|
||
69 -1.54303830 1.64454648 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.47194439 -0.00417120 0.10266932
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.00511280 -0.72217201 -0.11589215 -0.04981015 0.05089433
|
||
2 -0.00020253 -0.02010112 0.00463626 0.35211695 0.09918973
|
||
3 -0.00333646 0.77323284 -0.02618407 -2.87724821 -0.94269712
|
||
4 0.00061707 -0.86831507 -0.10627426 1.77769128 0.61112018
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000226 0.00010011 0.05444792 0.01729349 -0.46974185
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.65358631 -0.58241749 0.00000000
|
||
9 0.00000000 0.00000000 -0.58241749 -0.65358631 0.00000000
|
||
10 0.26717455 4.35831318 0.00000000 0.00000000 0.50470025
|
||
11 0.00000000 0.00000000 -0.04523845 0.04031245 0.00000000
|
||
12 0.00000000 0.00000000 0.04031245 0.04523845 0.00000000
|
||
13 -0.04276911 -0.28807655 0.00000000 0.00000000 -0.03132951
|
||
14 -0.06089299 -0.02698755 0.00000000 0.00000000 -0.58550293
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00100825 0.00089846 0.00000000
|
||
17 -0.06089299 -0.02698755 0.00000000 0.00000000 -0.58550293
|
||
18 0.00000000 0.00000000 0.00089846 0.00100825 0.00000000
|
||
19 -0.04661536 -0.04268490 0.00000000 0.00000000 -0.58807217
|
||
20 0.11234922 0.06034821 0.00000000 0.00000000 0.95308625
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00080252 -0.00071513 0.00000000
|
||
23 0.11234922 0.06034821 0.00000000 0.00000000 0.95308625
|
||
24 0.00000000 0.00000000 -0.00071513 -0.00080252 0.00000000
|
||
25 0.09819063 0.07324664 0.00000000 0.00000000 0.95559649
|
||
26 0.00000000 0.00000000 -0.37030214 0.32998005 0.00000000
|
||
27 0.00000000 0.00000000 0.14757156 0.16560415 0.00000000
|
||
28 -0.06189131 -1.11014933 0.00000000 0.00000000 -0.12869797
|
||
29 0.00000000 0.00000000 -0.16560415 0.14757156 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.16546205 0.14744494 0.00000000
|
||
32 0.00000000 0.00000000 0.32998005 0.37030214 0.00000000
|
||
33 -0.06189131 -1.11014933 0.00000000 0.00000000 -0.12869797
|
||
34 0.00000000 0.00000000 0.14744494 0.16546205 0.00000000
|
||
35 -0.14044256 -2.48008853 0.00000000 0.00000000 -0.28740836
|
||
36 14.72450385 -1.64022614 0.00000000 0.00000000 -1.32236447
|
||
37 -3.32749318 0.34699556 0.00000000 0.00000000 0.26764943
|
||
38 -9.74927370 1.09780930 0.00000000 -0.00000000 0.90319145
|
||
39 -3.88892737 0.43300740 0.00000000 0.00000000 0.31729424
|
||
40 0.00000000 0.00000000 -1.02104200 0.90986104 0.00000000
|
||
41 0.00000000 0.00000000 0.90986104 1.02104200 0.00000000
|
||
42 0.13721827 1.13747844 0.00000000 0.00000000 -0.14039201
|
||
43 0.00000000 0.00000000 6.74538705 -6.01088387 -0.00000000
|
||
44 0.00000000 0.00000000 -6.01088387 -6.74538705 -0.00000000
|
||
45 -0.96489502 -7.59645672 0.00000000 -0.00000000 0.99007146
|
||
46 0.00000000 0.00000000 -0.49918431 0.44482828 0.00000000
|
||
47 0.00000000 0.00000000 0.44482828 0.49918431 0.00000000
|
||
48 0.06577304 0.55494699 0.00000000 0.00000000 -0.04831314
|
||
49 -0.58283354 0.07522704 0.00000000 0.00000000 0.05918343
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00008826 -0.00007865 0.00000000
|
||
52 -0.58283354 0.07522704 0.00000000 0.00000000 0.05918343
|
||
53 0.00000000 0.00000000 -0.00007865 -0.00008826 0.00000000
|
||
54 -0.58453765 0.07182689 0.00000000 0.00000000 0.07350892
|
||
55 0.96592608 -0.11192448 0.00000000 0.00000000 -0.08581580
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00007110 0.00006336 0.00000000
|
||
58 0.96592608 -0.11192448 0.00000000 0.00000000 -0.08581580
|
||
59 0.00000000 0.00000000 0.00006336 0.00007110 0.00000000
|
||
60 0.96716173 -0.10958298 0.00000000 0.00000000 -0.10022645
|
||
61 0.00000000 0.00000000 -3.78200919 3.37018733 0.00000000
|
||
62 0.00000000 0.00000000 1.50719359 1.69136593 0.00000000
|
||
63 0.24519400 1.90935181 0.00000000 0.00000000 -0.25443671
|
||
64 0.00000000 0.00000000 -1.69136593 1.50719359 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.69135318 1.50718223 0.00000000
|
||
67 0.00000000 0.00000000 3.37018733 3.78200919 0.00000000
|
||
68 0.24519400 1.90935181 0.00000000 0.00000000 -0.25443671
|
||
69 0.00000000 0.00000000 1.50718223 1.69135318 0.00000000
|
||
70 0.54802955 4.26892980 0.00000000 0.00000000 -0.56680727
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 1.53694460 -52.73205198 55.62176552
|
||
2 0.00000000 0.00000000 -0.30071590 25.57170027 -26.93214418
|
||
3 0.00000000 0.00000000 -1.11808548 31.05470574 -32.86430252
|
||
4 0.00000000 0.00000000 -0.34355954 14.87007348 -15.56142567
|
||
5 1.01551703 -0.89267982 0.00000000 0.00000000 0.00000000
|
||
6 -0.89267982 -1.01551703 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.25378091 0.00686126 0.06460015
|
||
8 -6.75201674 5.93529096 0.00000000 0.00000000 0.00000000
|
||
9 5.93529096 6.75201674 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -8.03927077 -0.02300320 -0.23944969
|
||
11 0.49964097 -0.43920426 0.00000000 0.00000000 0.00000000
|
||
12 -0.43920426 -0.49964097 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.63217539 0.03164038 0.07232181
|
||
14 0.00000000 0.00000000 -0.06352254 -3.41854105 3.60238136
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00011324 0.00009954 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.06352254 -3.41854105 3.60238136
|
||
18 0.00009954 0.00011324 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.07928935 -3.42465651 3.59333947
|
||
20 0.00000000 0.00000000 0.11083150 -3.18638618 3.36821552
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00009072 -0.00007975 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.11083150 -3.18638618 3.36821552
|
||
24 -0.00007975 -0.00009072 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.12426999 -3.17378788 3.38555659
|
||
26 3.78729172 -3.32917989 0.00000000 0.00000000 0.00000000
|
||
27 -1.48885451 -1.69372835 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.99886351 0.00115638 0.04486651
|
||
29 1.69372835 -1.48885451 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.69374448 -1.48886869 0.00000000 0.00000000 0.00000000
|
||
32 -3.32917989 -3.78729172 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.99886351 0.00115638 0.04486651
|
||
34 -1.48886869 -1.69374448 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.47194439 0.00417120 0.10266932
|
||
36 0.00000000 0.00000000 -0.71049374 -55.21114457 -53.15821265
|
||
37 0.00000000 0.00000000 0.11847647 26.77268813 25.73818083
|
||
38 0.00000000 0.00000000 0.58344110 32.52035699 31.41404876
|
||
39 0.00000000 0.00000000 0.11353449 15.56337819 14.86672606
|
||
40 -0.11409623 0.10029512 0.00000000 0.00000000 0.00000000
|
||
41 0.10029512 0.11409623 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.82078162 -0.00390889 0.06484615
|
||
43 0.72480404 -0.63713154 0.00000000 0.00000000 0.00000000
|
||
44 -0.63713154 -0.72480404 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -5.03380364 0.01207421 -0.24024419
|
||
46 -0.05675458 0.04988953 0.00000000 0.00000000 0.00000000
|
||
47 0.04988953 0.05675458 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.42164525 -0.02830638 0.07368762
|
||
49 0.00000000 0.00000000 0.02607610 -3.57930658 -3.44288605
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00096680 0.00084985 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02607610 -3.57930658 -3.44288605
|
||
53 0.00084985 0.00096680 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.04653967 -3.58499441 -3.43358492
|
||
55 0.00000000 0.00000000 -0.05676912 -3.33687696 -3.21968267
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00078421 -0.00068935 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.05676912 -3.33687696 -3.21968267
|
||
59 -0.00068935 -0.00078421 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.07428878 -3.32509193 -3.23757248
|
||
61 -0.40271294 0.35400067 0.00000000 0.00000000 0.00000000
|
||
62 0.15831391 0.18009870 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.23865890 0.00088547 0.04487226
|
||
64 -0.18009870 0.15831391 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.18024015 0.15843825 0.00000000 0.00000000 0.00000000
|
||
67 0.35400067 0.40271294 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.23865890 0.00088547 0.04487226
|
||
69 0.15843825 0.18024015 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.77283619 0.00050721 0.10274871
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993639
|
||
2 0.04620025
|
||
3 0.24686871
|
||
4 0.35158247
|
||
5 0.46762349
|
||
6 0.47785104
|
||
7 0.47785104
|
||
8 0.54513045
|
||
9 0.54513045
|
||
10 0.59516667
|
||
11 1.12861712
|
||
12 1.22293375
|
||
13 1.79245545
|
||
14 1.82447580
|
||
15 1.82447580
|
||
16 1.89554554
|
||
17 1.89554554
|
||
18 1.96206765
|
||
19 2.06813092
|
||
20 2.06813092
|
||
21 2.06817592
|
||
22 2.06817592
|
||
23 2.07674041
|
||
24 2.11290922
|
||
25 2.11290922
|
||
26 2.11292925
|
||
27 2.11292925
|
||
28 2.12043965
|
||
29 3.05641133
|
||
30 3.13582094
|
||
31 4.39510297
|
||
32 4.42927457
|
||
33 4.42927457
|
||
34 4.48068767
|
||
35 4.48068767
|
||
36 4.56171503
|
||
37 6.05498838
|
||
38 6.05498838
|
||
39 6.05498954
|
||
40 6.05498954
|
||
41 6.05499002
|
||
42 6.05499002
|
||
43 6.05512082
|
||
44 6.08668819
|
||
45 6.08668819
|
||
46 6.08668827
|
||
47 6.08668827
|
||
48 6.08668878
|
||
49 6.08668878
|
||
50 6.08681587
|
||
51 8.12082074
|
||
52 8.12082074
|
||
53 8.12082552
|
||
54 8.12082552
|
||
55 8.12285730
|
||
56 8.16495846
|
||
57 8.16495846
|
||
58 8.16496188
|
||
59 8.16496188
|
||
60 8.16703699
|
||
61 9.63970854
|
||
62 9.68886127
|
||
63 9.69974736
|
||
64 9.69974736
|
||
65 9.70308992
|
||
66 9.74369143
|
||
67 9.74369143
|
||
68 9.77874059
|
||
69 22.30807341
|
||
70 22.57120843
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993639
|
||
2 0.04620025
|
||
3 0.24686871
|
||
4 0.35158247
|
||
5 0.46762349
|
||
6 0.47785104
|
||
7 0.47785104
|
||
8 0.54513045
|
||
9 0.54513045
|
||
10 0.59516667
|
||
11 1.12861712
|
||
12 1.22293375
|
||
13 1.79245545
|
||
14 1.82447580
|
||
15 1.82447580
|
||
16 1.89554554
|
||
17 1.89554554
|
||
18 1.96206765
|
||
19 2.06813092
|
||
20 2.06813092
|
||
21 2.06817592
|
||
22 2.06817592
|
||
23 2.07674041
|
||
24 2.11290922
|
||
25 2.11290922
|
||
26 2.11292925
|
||
27 2.11292925
|
||
28 2.12043965
|
||
29 3.05641133
|
||
30 3.13582094
|
||
31 4.39510297
|
||
32 4.42927457
|
||
33 4.42927457
|
||
34 4.48068767
|
||
35 4.48068767
|
||
36 4.56171503
|
||
37 6.05498838
|
||
38 6.05498838
|
||
39 6.05498954
|
||
40 6.05498954
|
||
41 6.05499002
|
||
42 6.05499002
|
||
43 6.05512082
|
||
44 6.08668819
|
||
45 6.08668819
|
||
46 6.08668827
|
||
47 6.08668827
|
||
48 6.08668878
|
||
49 6.08668878
|
||
50 6.08681587
|
||
51 8.12082074
|
||
52 8.12082074
|
||
53 8.12082552
|
||
54 8.12082552
|
||
55 8.12285730
|
||
56 8.16495846
|
||
57 8.16495846
|
||
58 8.16496188
|
||
59 8.16496188
|
||
60 8.16703699
|
||
61 9.63970854
|
||
62 9.68886127
|
||
63 9.69974736
|
||
64 9.69974736
|
||
65 9.70308992
|
||
66 9.74369143
|
||
67 9.74369143
|
||
68 9.77874059
|
||
69 22.30807341
|
||
70 22.57120843
|
||
|
||
Total CPU time for UHF = 1.501 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.048 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 | 0.547767 | 14.905501 |
|
||
| 2 | 0.547949 | 14.910454 |
|
||
| 3 | 0.790839 | 21.519828 |
|
||
| 4 | 0.790956 | 21.523016 |
|
||
| 5 | 0.855935 | 23.291189 |
|
||
| 6 | 0.856765 | 23.313756 |
|
||
| 7 | 0.999530 | 27.198600 |
|
||
| 8 | 1.008426 | 27.440662 |
|
||
| 9 | 1.034402 | 28.147508 |
|
||
| 10 | 1.034402 | 28.147508 |
|
||
| 11 | 1.039836 | 28.295384 |
|
||
| 12 | 1.039836 | 28.295384 |
|
||
| 13 | 1.049217 | 28.550637 |
|
||
| 14 | 1.049217 | 28.550637 |
|
||
| 15 | 1.049498 | 28.558300 |
|
||
| 16 | 1.049498 | 28.558300 |
|
||
| 17 | 1.119418 | 30.460921 |
|
||
| 18 | 1.120618 | 30.493565 |
|
||
| 19 | 1.705313 | 46.403923 |
|
||
| 20 | 1.705324 | 46.404236 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603962 -13.603962| 0.017993 0.017993| 0.964129 0.964129| -13.586615 -13.586615|
|
||
| 2| 1.257173 1.257173| -0.747462 -0.747462| 0.982508 0.982508| 0.522786 0.522786|
|
||
| 3| 6.717640 6.717640| -0.188586 -0.188586| 0.993227 0.993227| 6.530331 6.530331|
|
||
| 4| 9.567046 9.567046| -0.933719 -0.933719| 0.970734 0.970734| 8.660653 8.660653|
|
||
| 5| 12.724683 12.724683| -0.376669 -0.376669| 0.986619 0.986619| 12.353055 12.353055|
|
||
| 6| 13.002989 13.002989| -0.289537 -0.289537| 0.990488 0.990488| 12.716206 12.716206|
|
||
| 7| 13.002989 13.002989| -0.289537 -0.289537| 0.990488 0.990488| 12.716206 12.716206|
|
||
| 8| 14.833755 14.833755| -0.570265 -0.570265| 0.978526 0.978526| 14.275735 14.275735|
|
||
| 9| 14.833755 14.833755| -0.570265 -0.570265| 0.978526 0.978526| 14.275735 14.275735|
|
||
| 10| 16.195310 16.195310| -0.527653 -0.527653| 0.858614 0.858614| 15.742260 15.742260|
|
||
| 11| 30.711236 30.711236| -0.504953 -0.504953| 0.788113 0.788113| 30.313277 30.313277|
|
||
| 12| 33.277722 33.277722| -0.527569 -0.527569| 0.547199 0.547199| 32.989037 32.989037|
|
||
| 13| 48.775197 48.775197| -0.748217 -0.748217| 0.922769 0.922769| 48.084766 48.084766|
|
||
| 14| 49.646515 49.646515| -0.844693 -0.844693| 0.947372 0.947372| 48.846277 48.846277|
|
||
| 15| 49.646515 49.646515| -0.844693 -0.844693| 0.947372 0.947372| 48.846277 48.846277|
|
||
| 16| 51.580421 51.580421| -1.042278 -1.042278| 0.932213 0.932213| 50.608796 50.608796|
|
||
| 17| 51.580421 51.580421| -1.042278 -1.042278| 0.932213 0.932213| 50.608796 50.608796|
|
||
| 18| 53.390580 53.390580| -1.107159 -1.107159| 0.804629 0.804629| 52.499728 52.499728|
|
||
| 19| 56.276709 56.276709| -0.561998 -0.561998| 0.955377 0.955377| 55.739788 55.739788|
|
||
| 20| 56.276709 56.276709| -0.561998 -0.561998| 0.955377 0.955377| 55.739788 55.739788|
|
||
| 21| 56.277933 56.277933| -0.547342 -0.547342| 0.952336 0.952336| 55.756680 55.756680|
|
||
| 22| 56.277933 56.277933| -0.547342 -0.547342| 0.952336 0.952336| 55.756680 55.756680|
|
||
| 23| 56.510985 56.510985| -0.601247 -0.601247| 0.903541 0.903541| 55.967734 55.967734|
|
||
| 24| 57.495188 57.495188| -0.661894 -0.661894| 0.950626 0.950626| 56.865974 56.865974|
|
||
| 25| 57.495188 57.495188| -0.661894 -0.661894| 0.950626 0.950626| 56.865974 56.865974|
|
||
| 26| 57.495734 57.495734| -0.651251 -0.651251| 0.945949 0.945949| 56.879683 56.879683|
|
||
| 27| 57.495734 57.495734| -0.651251 -0.651251| 0.945949 0.945949| 56.879683 56.879683|
|
||
| 28| 57.700102 57.700102| -0.716847 -0.716847| 0.821699 0.821699| 57.111070 57.111070|
|
||
| 29| 83.169188 83.169188| 0.121337 0.121337| 0.556803 0.556803| 83.236749 83.236749|
|
||
| 30| 85.330034 85.330034| 0.472597 0.472597| 0.596024 0.596024| 85.611713 85.611713|
|
||
| 31| 119.596844 119.596844| -0.576950 -0.576950| 0.878530 0.878530| 119.089976 119.089976|
|
||
| 32| 120.526700 120.526700| -0.742819 -0.742819| 0.695802 0.695802| 120.009845 120.009845|
|
||
| 33| 120.526700 120.526700| -0.742819 -0.742819| 0.695802 0.695802| 120.009845 120.009845|
|
||
| 34| 121.925722 121.925722| -0.759044 -0.759044| 0.862984 0.862984| 121.270679 121.270679|
|
||
| 35| 121.925722 121.925722| -0.759044 -0.759044| 0.862984 0.862984| 121.270679 121.270679|
|
||
| 36| 124.130589 124.130589| -0.830350 -0.830350| 0.902500 0.902500| 123.381198 123.381198|
|
||
| 37| 164.764626 164.764626| -0.769039 -0.769039| 0.959581 0.959581| 164.026670 164.026670|
|
||
| 38| 164.764626 164.764626| -0.769039 -0.769039| 0.959581 0.959581| 164.026670 164.026670|
|
||
| 39| 164.764658 164.764658| -0.768369 -0.768369| 0.959560 0.959560| 164.027362 164.027362|
|
||
| 40| 164.764658 164.764658| -0.768369 -0.768369| 0.959560 0.959560| 164.027362 164.027362|
|
||
| 41| 164.764671 164.764671| -0.767527 -0.767527| 0.959510 0.959510| 164.028221 164.028221|
|
||
| 42| 164.764671 164.764671| -0.767527 -0.767527| 0.959510 0.959510| 164.028221 164.028221|
|
||
| 43| 164.768230 164.768230| -0.767217 -0.767217| 0.959351 0.959351| 164.032199 164.032199|
|
||
| 44| 165.627222 165.627222| -0.807416 -0.807416| 0.957467 0.957467| 164.854148 164.854148|
|
||
| 45| 165.627222 165.627222| -0.807416 -0.807416| 0.957467 0.957467| 164.854148 164.854148|
|
||
| 46| 165.627224 165.627224| -0.806110 -0.806110| 0.956895 0.956895| 164.855862 164.855862|
|
||
| 47| 165.627224 165.627224| -0.806110 -0.806110| 0.956895 0.956895| 164.855862 164.855862|
|
||
| 48| 165.627238 165.627238| -0.806740 -0.806740| 0.957442 0.957442| 164.854831 164.854831|
|
||
| 49| 165.627238 165.627238| -0.806740 -0.806740| 0.957442 0.957442| 164.854831 164.854831|
|
||
| 50| 165.630696 165.630696| -0.805698 -0.805698| 0.956685 0.956685| 164.859897 164.859897|
|
||
| 51| 220.978788 220.978788| -2.237618 -2.237618| 0.866613 0.866613| 219.039638 219.039638|
|
||
| 52| 220.978788 220.978788| -2.237618 -2.237618| 0.866613 0.866613| 219.039638 219.039638|
|
||
| 53| 220.978918 220.978918| -2.227637 -2.227637| 0.864749 0.864749| 219.052572 219.052572|
|
||
| 54| 220.978918 220.978918| -2.227637 -2.227637| 0.864749 0.864749| 219.052572 219.052572|
|
||
| 55| 221.034206 221.034206| -2.230979 -2.230979| 0.863252 0.863252| 219.108308 219.108308|
|
||
| 56| 222.179837 222.179837| -2.332226 -2.332226| 0.859936 0.859936| 220.174271 220.174271|
|
||
| 57| 222.179837 222.179837| -2.332226 -2.332226| 0.859936 0.859936| 220.174271 220.174271|
|
||
| 58| 222.179930 222.179930| -2.322156 -2.322156| 0.858811 0.858811| 220.185637 220.185637|
|
||
| 59| 222.179930 222.179930| -2.322156 -2.322156| 0.858811 0.858811| 220.185637 220.185637|
|
||
| 60| 222.236396 222.236396| -2.327356 -2.327356| 0.854548 0.854548| 220.247559 220.247559|
|
||
| 61| 262.309830 262.309830| -2.945605 -2.945605| 0.510977 0.510977| 260.804693 260.804693|
|
||
| 62| 263.647344 263.647344| -1.681459 -1.681459| 0.929192 0.929192| 262.084946 262.084946|
|
||
| 63| 263.943570 263.943570| -1.710217 -1.710217| 0.928851 0.928851| 262.355032 262.355032|
|
||
| 64| 263.943570 263.943570| -1.710217 -1.710217| 0.928851 0.928851| 262.355032 262.355032|
|
||
| 65| 264.034526 264.034526| -2.887463 -2.887463| 0.870704 0.870704| 261.520400 261.520400|
|
||
| 66| 265.139349 265.139349| -1.780093 -1.780093| 0.925410 0.925410| 263.492033 263.492033|
|
||
| 67| 265.139349 265.139349| -1.780093 -1.780093| 0.925410 0.925410| 263.492033 263.492033|
|
||
| 68| 266.093085 266.093085| -1.850066 -1.850066| 0.918071 0.918071| 264.394592 264.394592|
|
||
| 69| 607.033597 607.033597| -0.880955 -0.880955| 0.970768 0.970768| 606.178394 606.178394|
|
||
| 70| 614.193866 614.193866| -1.190116 -1.190116| 0.944669 0.944669| 613.069600 613.069600|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.586615 eV
|
||
UG0W0 LUMO energy: 0.522786 eV
|
||
UG0W0 HOMO-LUMO gap : 14.109401 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028252 au
|
||
RPA@UG0W0 correlation energy: -0.028332 au
|
||
GM@UG0W0 total energy : -1.054095 au
|
||
GM@UG0W0 correlation energy: -0.054175 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.362271 | 9.857890 |
|
||
| 2 | 0.362421 | 9.861991 |
|
||
| 3 | 0.482379 | 13.126211 |
|
||
| 4 | 0.483356 | 13.152800 |
|
||
| 5 | 0.579127 | 15.758861 |
|
||
| 6 | 0.589489 | 16.040822 |
|
||
| 7 | 0.605504 | 16.476610 |
|
||
| 8 | 0.605504 | 16.476610 |
|
||
| 9 | 0.611733 | 16.646095 |
|
||
| 10 | 0.611733 | 16.646095 |
|
||
| 11 | 0.709249 | 19.299648 |
|
||
| 12 | 0.710818 | 19.342339 |
|
||
| 13 | 0.876052 | 23.838583 |
|
||
| 14 | 0.876052 | 23.838583 |
|
||
| 15 | 0.876110 | 23.840174 |
|
||
| 16 | 0.876110 | 23.840174 |
|
||
| 17 | 0.890137 | 24.221872 |
|
||
| 18 | 0.891156 | 24.249588 |
|
||
| 19 | 1.246227 | 33.911563 |
|
||
| 20 | 1.246233 | 33.911724 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
2 0.000000 0.000000 0.415353 0.172518 0.041683
|
||
3 0.000000 0.000000 -0.205796 0.042352 0.013620
|
||
4 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 1.199497 1.438792 0.555496
|
||
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
8 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
9 -1.289274 0.348239 0.000000 1.783499 0.727350
|
||
10 0.348239 1.289274 0.000000 1.783499 0.727350
|
||
11 -0.000000 -0.000000 0.416009 0.173064 0.081830
|
||
12 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 -0.005972 -0.014906 -0.000000 0.000258 0.000151
|
||
14 0.014906 -0.005972 0.000000 0.000258 0.000151
|
||
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
16 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
18 -0.000000 0.000000 0.100711 0.010143 0.006026
|
||
19 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
20 -0.000000 -0.000000 -0.007395 0.000055 0.000045
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.857890 eV f = 0.0000 <S**2> = 0.2581
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697810
|
||
1A -> 3A = -0.100049
|
||
1B -> 2B = 0.697810
|
||
1B -> 3B = -0.100049
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.861991 eV f = 0.0417 <S**2> = 0.2713
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698352
|
||
1B -> 2B = 0.698352
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.126211 eV f = 0.0136 <S**2> = 0.9617
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.696375
|
||
1B -> 3B = -0.696375
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.152800 eV f = 0.0000 <S**2> = 0.9620
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.695512
|
||
1B -> 3B = -0.695512
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.758861 eV f = 0.5555 <S**2> = 0.9079
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.475294
|
||
1A -> 5A = -0.476507
|
||
1A -> 10A = -0.196382
|
||
1B -> 4B = -0.475294
|
||
1B -> 5B = 0.476507
|
||
1B -> 10B = -0.196382
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.040822 eV f = 0.0000 <S**2> = 0.8972
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.492058
|
||
1A -> 5A = 0.462511
|
||
1A -> 10A = 0.194985
|
||
1B -> 4B = -0.492058
|
||
1B -> 5B = 0.462511
|
||
1B -> 10B = -0.194985
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.476610 eV f = 0.0000 <S**2> = 1.0014
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.701740
|
||
1B -> 6B = -0.324808
|
||
1B -> 7B = -0.625836
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.476610 eV f = 0.0000 <S**2> = 1.0014
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.701740
|
||
1B -> 6B = 0.625836
|
||
1B -> 7B = -0.324808
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.646095 eV f = 0.7273 <S**2> = 0.9991
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.698990
|
||
1B -> 6B = 0.537118
|
||
1B -> 7B = -0.456230
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.646095 eV f = 0.7273 <S**2> = 0.9991
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.698990
|
||
1B -> 6B = 0.456230
|
||
1B -> 7B = 0.537118
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.299648 eV f = 0.0818 <S**2> = 0.8895
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.519939
|
||
1A -> 5A = -0.458339
|
||
1A -> 10A = -0.134517
|
||
1B -> 4B = 0.519939
|
||
1B -> 5B = 0.458339
|
||
1B -> 10B = -0.134517
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.342339 eV f = 0.0000 <S**2> = 0.8896
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.504393
|
||
1A -> 5A = -0.472780
|
||
1A -> 10A = -0.143567
|
||
1B -> 4B = -0.504393
|
||
1B -> 5B = -0.472780
|
||
1B -> 10B = 0.143567
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.838583 eV f = 0.0002 <S**2> = 1.0009
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.388806
|
||
1A -> 9A = 0.588316
|
||
1B -> 8B = -0.194987
|
||
1B -> 9B = 0.677692
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.838583 eV f = 0.0002 <S**2> = 1.0009
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.588316
|
||
1A -> 9A = -0.388806
|
||
1B -> 8B = -0.677692
|
||
1B -> 9B = -0.194987
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.840174 eV f = 0.0000 <S**2> = 0.9986
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.636175
|
||
1A -> 9A = 0.305139
|
||
1B -> 8B = 0.515745
|
||
1B -> 9B = -0.481492
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.840174 eV f = 0.0000 <S**2> = 0.9986
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.305139
|
||
1A -> 9A = 0.636175
|
||
1B -> 8B = -0.481492
|
||
1B -> 9B = -0.515745
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.221872 eV f = 0.0000 <S**2> = 1.0083
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.237153
|
||
1A -> 10A = -0.662904
|
||
1B -> 5B = 0.237153
|
||
1B -> 10B = 0.662904
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.249588 eV f = 0.0060 <S**2> = 0.9827
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.232661
|
||
1A -> 10A = -0.664449
|
||
1B -> 5B = -0.232661
|
||
1B -> 10B = -0.664449
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.911563 eV f = 0.0000 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704803
|
||
1B -> 11B = 0.704803
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.911724 eV f = 0.0000 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704802
|
||
1B -> 11B = -0.704802
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.153701
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999201113
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.468 seconds
|
||
|
||
Total CPU time for QuAcK = 17.878 seconds
|
||
|