2718 lines
197 KiB
Plaintext
2718 lines
197 KiB
Plaintext
204 significant shell pairs computed in 0.000098 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.488872 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 7.5589045018
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------------------
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Nuclear repulsion energy = 0.1322943027
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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
|
||
0.0898900000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
|
||
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
|
||
Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
|
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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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Total CPU time for reading integrals = 0.716 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.7730862846 | -0.3846773958 | 1.000000 |
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| 2 | -0.8717676477 | -0.4253367052 | 0.101307 |
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||
| 3 | -0.9768114292 | -0.5529043843 | 0.057426 |
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||
| 4 | -0.9974760107 | -0.6003034374 | 0.015740 |
|
||
| 5 | -0.9996190366 | -0.6155655831 | 0.006162 |
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||
| 6 | -0.9998608798 | -0.6212841651 | 0.002468 |
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||
| 7 | -0.9998925093 | -0.6235203413 | 0.000982 |
|
||
| 8 | -0.9998970404 | -0.6244013900 | 0.000389 |
|
||
| 9 | -0.9998977183 | -0.6247486974 | 0.000154 |
|
||
| 10 | -0.9998978216 | -0.6248855139 | 0.000061 |
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||
| 11 | -0.9998978375 | -0.6249393723 | 0.000024 |
|
||
| 12 | -0.9998978399 | -0.6249605620 | 0.000009 |
|
||
| 13 | -0.9998978403 | -0.6249688953 | 0.000004 |
|
||
| 14 | -0.9998978404 | -0.6249721716 | 0.000001 |
|
||
| 15 | -0.9998978404 | -0.6249734594 | 0.000001 |
|
||
| 16 | -0.9998978404 | -0.6249739656 | 0.000000 |
|
||
| 17 | -0.9998978404 | -0.6249741645 | 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: -1.2645039689 au
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||
One-electron a energy: -0.6322519845 au
|
||
One-electron b energy: -0.6322519845 au
|
||
Kinetic energy: 0.9998073271 au
|
||
Kinetic a energy: 0.4999036635 au
|
||
Kinetic b energy: 0.4999036635 au
|
||
Potential energy: -2.2643112960 au
|
||
Potential a energy: -1.1321556480 au
|
||
Potential b energy: -1.1321556480 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1323118259 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1323118259 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7572859904 au
|
||
Hartree aa energy: 0.3124870823 au
|
||
Hartree ab energy: 0.1323118259 au
|
||
Hartree bb energy: 0.3124870823 au
|
||
Exchange energy: -0.6249741645 au
|
||
Exchange a energy: -0.3124870823 au
|
||
Exchange b energy: -0.3124870823 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1321921430 au
|
||
Nuclear repulsion: 0.1322943027 au
|
||
UHF energy: -0.9998978404 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.604065 eV
|
||
UHF LUMO a energy: 1.236143 eV
|
||
UHF HOMOa-LUMOa gap: 14.840208 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.604065 eV
|
||
UHF LUMO b energy: 1.236143 eV
|
||
UHF HOMOb-LUMOb gap : 14.840208 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.235837
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.999742
|
||
-------------------------------------------------
|
||
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 0.00248860 -0.72439438 -0.10774851 -0.01619320 0.00000000
|
||
2 -0.00016614 -0.02162371 0.03838855 0.35175626 0.00000000
|
||
3 -0.00206958 0.78969182 -0.25877982 -2.93036567 0.00000000
|
||
4 0.00078157 -0.87515268 0.08329595 1.77614468 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01501453
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00787359
|
||
7 -0.00013814 -0.00143194 0.07953916 -0.02046895 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.05466647
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02866700
|
||
10 0.00057871 0.00520092 -0.28945763 0.07457574 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.02591318
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.01358883
|
||
13 0.00002091 -0.00227628 0.13209349 -0.03906832 0.00000000
|
||
14 0.00002987 -0.00903300 0.00253455 0.02523483 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002896
|
||
17 0.00002987 -0.00903300 0.00253455 0.02523483 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001519
|
||
19 0.00005551 -0.00900819 0.00152282 0.02548395 0.00000000
|
||
20 0.00026035 -0.08027837 0.02784757 0.32136658 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00011659
|
||
23 0.00026035 -0.08027837 0.02784757 0.32136658 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00006114
|
||
25 0.00020153 -0.08039648 0.03261982 0.32012900 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.02208407
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00517911
|
||
28 -0.00009807 -0.00094189 0.05226113 -0.01331329 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00987629
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00988174
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.01158085
|
||
33 -0.00009807 -0.00094189 0.05226113 -0.01331329 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00518197
|
||
35 -0.00022780 -0.00211129 0.11707164 -0.02982298 0.00000000
|
||
36 1.01080795 0.02634481 0.06402989 -0.04946678 0.00000000
|
||
37 -0.00495596 -0.00960295 0.23086441 -0.05890182 0.00000000
|
||
38 -0.00754874 0.12157967 -2.51083153 0.60447098 0.00000000
|
||
39 -0.00270961 -0.08721312 1.94143942 -0.47686207 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.64733426
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.33946096
|
||
42 0.00000599 0.02248779 -0.00374120 -0.18372546 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.33672887
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.22537654
|
||
45 -0.00002196 -0.08098296 0.01352643 0.66383022 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.32601606
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.69536051
|
||
48 0.00000026 0.03909293 -0.00637586 -0.34714418 0.00000000
|
||
49 0.00071905 -0.00136199 0.02329812 -0.00494110 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000019
|
||
52 0.00071905 -0.00136199 0.02329812 -0.00494110 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000010
|
||
54 0.00071885 -0.00100832 0.02325809 -0.00622886 0.00000000
|
||
55 0.00093444 -0.01242970 0.26630216 -0.06622063 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000024
|
||
58 0.00093444 -0.01242970 0.26630216 -0.06622063 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000013
|
||
60 0.00093574 -0.01426668 0.26648926 -0.05987048 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.94205336
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.22092850
|
||
63 0.00000429 0.01474152 -0.00245922 -0.12002174 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.42129907
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.42129915
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.49401114
|
||
68 0.00000429 0.01474152 -0.00245922 -0.12002174 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.22092854
|
||
70 0.00000946 0.03304650 -0.00550769 -0.26866392 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.08631774 0.00000000 0.00000000 0.04559200
|
||
2 0.00000000 0.08439821 0.00000000 0.00000000 -0.02784522
|
||
3 0.00000000 -0.65016105 0.00000000 0.00000000 0.19815687
|
||
4 0.00000000 0.54580299 0.00000000 0.00000000 -0.20420329
|
||
5 0.00787359 0.00000000 -0.00417193 0.79551855 0.00000000
|
||
6 -0.01501453 0.00000000 -0.79551855 -0.00417193 0.00000000
|
||
7 0.00000000 -0.23985560 0.00000000 0.00000000 -0.74713731
|
||
8 -0.02866700 0.00000000 0.01519541 -2.89751218 0.00000000
|
||
9 0.05466647 0.00000000 2.89751218 0.01519541 0.00000000
|
||
10 0.00000000 0.87343327 0.00000000 0.00000000 2.72130046
|
||
11 0.01358883 0.00000000 -0.00813007 1.55026948 0.00000000
|
||
12 -0.02591318 0.00000000 -1.55026948 -0.00813007 0.00000000
|
||
13 0.00000000 -0.42255318 0.00000000 0.00000000 -1.48023194
|
||
14 0.00000000 0.00358217 0.00000000 0.00000000 -0.00049347
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00001519 0.00000000 -0.00000000 0.00000083 0.00000000
|
||
17 0.00000000 0.00358217 0.00000000 0.00000000 -0.00049347
|
||
18 0.00002896 0.00000000 -0.00000083 -0.00000000 0.00000000
|
||
19 0.00000000 0.00410391 0.00000000 0.00000000 -0.00095441
|
||
20 0.00000000 0.06026369 0.00000000 0.00000000 -0.01610025
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00006114 0.00000000 0.00000002 -0.00000418 0.00000000
|
||
23 0.00000000 0.06026369 0.00000000 0.00000000 -0.01610025
|
||
24 -0.00011659 0.00000000 0.00000418 0.00000002 0.00000000
|
||
25 0.00000000 0.05812511 0.00000000 0.00000000 -0.01402179
|
||
26 0.01158085 0.00000000 -0.00608574 1.16045045 0.00000000
|
||
27 -0.00987629 0.00000000 -0.51896922 -0.00272163 0.00000000
|
||
28 0.00000000 -0.15751066 0.00000000 0.00000000 -0.48690001
|
||
29 0.00517911 0.00000000 -0.00272163 0.51896922 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00518197 0.00000000 -0.00272163 0.51896914 0.00000000
|
||
32 -0.02208407 0.00000000 -1.16045045 -0.00608574 0.00000000
|
||
33 0.00000000 -0.15751066 0.00000000 0.00000000 -0.48690001
|
||
34 -0.00988174 0.00000000 -0.51896914 -0.00272163 0.00000000
|
||
35 0.00000000 -0.35230349 0.00000000 0.00000000 -1.08865096
|
||
36 0.00000000 -0.01967799 0.00000000 0.00000000 -0.15192274
|
||
37 0.00000000 -0.00820157 0.00000000 0.00000000 0.00470494
|
||
38 0.00000000 0.06537813 0.00000000 0.00000000 -0.08392116
|
||
39 0.00000000 -0.03665760 0.00000000 0.00000000 0.31454573
|
||
40 0.33946096 0.00000000 0.00005429 -0.01035180 0.00000000
|
||
41 -0.64733426 0.00000000 0.01035180 0.00005429 0.00000000
|
||
42 0.00000000 0.68538129 0.00000000 0.00000000 -0.14520846
|
||
43 -1.22537654 0.00000000 -0.00019532 0.03724490 0.00000000
|
||
44 2.33672887 0.00000000 -0.03724490 -0.00019532 0.00000000
|
||
45 0.00000000 -2.47393530 0.00000000 0.00000000 0.52230011
|
||
46 0.69536051 0.00000000 0.00013478 -0.02569983 0.00000000
|
||
47 -1.32601606 0.00000000 0.02569983 0.00013478 0.00000000
|
||
48 0.00000000 1.40723760 0.00000000 0.00000000 -0.35932660
|
||
49 0.00000000 -0.00046760 0.00000000 0.00000000 -0.00158604
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000010 0.00000000 -0.00000019 0.00003563 0.00000000
|
||
52 0.00000000 -0.00046760 0.00000000 0.00000000 -0.00158604
|
||
53 -0.00000019 0.00000000 -0.00003563 -0.00000019 0.00000000
|
||
54 0.00000000 -0.00087086 0.00000000 0.00000000 -0.00081384
|
||
55 0.00000000 -0.00870988 0.00000000 0.00000000 -0.00632762
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000013 0.00000000 0.00000079 -0.00015067 0.00000000
|
||
58 0.00000000 -0.00870988 0.00000000 0.00000000 -0.00632762
|
||
59 0.00000024 0.00000000 0.00015067 0.00000079 0.00000000
|
||
60 0.00000000 -0.00664432 0.00000000 0.00000000 -0.00974516
|
||
61 0.49401114 0.00000000 0.00007779 -0.01483399 0.00000000
|
||
62 -0.42129907 0.00000000 0.00663396 0.00003479 0.00000000
|
||
63 0.00000000 0.44607138 0.00000000 0.00000000 -0.09317892
|
||
64 0.22092850 0.00000000 0.00003479 -0.00663396 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.22092854 0.00000000 0.00003475 -0.00662716 0.00000000
|
||
67 -0.94205336 0.00000000 0.01483399 0.00007779 0.00000000
|
||
68 0.00000000 0.44607138 0.00000000 0.00000000 -0.09317892
|
||
69 -0.42129915 0.00000000 0.00662716 0.00003475 0.00000000
|
||
70 0.00000000 0.99735636 0.00000000 0.00000000 -0.20820339
|
||
11 12 13 14 15
|
||
1 0.04073506 2.99247199 0.09231510 0.00000000 0.00000000
|
||
2 0.00181384 1.28476965 0.13839478 0.00000000 0.00000000
|
||
3 0.03251290 -6.68984339 -0.43466395 0.00000000 0.00000000
|
||
4 -0.13045994 0.59478566 0.15999599 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.05604500 -0.02811148
|
||
6 0.00000000 0.00000000 0.00000000 -0.02811148 0.05604500
|
||
7 0.01380857 -0.01076817 -0.75223749 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.21089252 0.10578110
|
||
9 0.00000000 0.00000000 0.00000000 0.10578110 -0.21089252
|
||
10 -0.05408123 0.04011133 2.83082108 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.03706082 -0.01858925
|
||
12 0.00000000 0.00000000 0.00000000 -0.01858925 0.03706082
|
||
13 -0.08770264 0.00652796 -0.49715861 0.00000000 0.00000000
|
||
14 0.00173249 0.06291128 -0.00107690 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00014350 0.00007198
|
||
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00964661
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46 0.00000000 0.00000000 -0.00000010 -0.00000070 0.00000000
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50 -1.22379940 -0.00431751 -0.00000000 0.00000001 0.00000000
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51 0.00000001 0.00000000 0.17726482 1.21090082 0.00000000
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52 0.00373907 -1.05984137 0.00000001 0.00000000 0.61165167
|
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53 -0.00000000 0.00000001 1.21090082 -0.17726482 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22409269
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55 0.00182175 -0.51637699 0.00000000 0.00000000 -0.29783646
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56 0.59626079 0.00210358 0.00000000 -0.00000000 0.00000000
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58 -0.00182175 0.51637699 -0.00000000 -0.00000000 -0.29783646
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59 0.00000000 -0.00000000 -0.58997635 0.08636715 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.59690565
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61 0.00000000 0.00000000 -0.00000088 -0.00000602 0.00000000
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62 0.00000000 0.00000000 -0.00000269 0.00000039 0.00000000
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63 0.00000000 -0.00000073 0.00000000 0.00000000 -0.00148751
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64 0.00000000 0.00000000 -0.00000039 -0.00000269 0.00000000
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65 0.00000085 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.00000061 -0.00000417 0.00000000
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67 0.00000000 0.00000000 -0.00000602 0.00000088 0.00000000
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68 -0.00000000 0.00000073 0.00000000 0.00000000 -0.00148751
|
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69 0.00000000 0.00000000 -0.00000417 0.00000061 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00350534
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01975629
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00957882
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00335422
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.01009859
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5 0.00000000 0.00000000 -0.00000181 0.00000399 0.00000000
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6 0.00000000 0.00000000 -0.00000399 -0.00000181 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00375918
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8 0.00000000 0.00000000 0.00000622 -0.00001369 0.00000000
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9 0.00000000 0.00000000 0.00001369 0.00000622 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.00956750
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11 0.00000000 0.00000000 -0.00000045 0.00000099 0.00000000
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12 0.00000000 0.00000000 -0.00000099 -0.00000045 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00262057
|
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14 -0.00137338 -1.05949940 0.00000001 0.00000000 0.61142053
|
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15 -1.22340453 0.00158585 -0.00000000 0.00000000 0.00000000
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17 0.00137338 1.05949940 -0.00000001 -0.00000000 0.61142053
|
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18 0.00000000 -0.00000001 -1.11379319 -0.50614805 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22371335
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20 0.00066609 0.51385394 -0.00000000 -0.00000000 -0.29635718
|
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21 0.59334742 -0.00076913 0.00000000 -0.00000000 0.00000000
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22 -0.00000000 0.00000000 0.24548022 -0.54018622 0.00000000
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23 -0.00066609 -0.51385394 0.00000000 0.00000000 -0.29635718
|
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24 -0.00000000 0.00000000 0.54018622 0.24548022 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.59399851
|
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26 0.00000000 0.00000000 -0.00000291 0.00000641 0.00000000
|
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27 0.00000000 0.00000000 -0.00000287 -0.00000130 0.00000000
|
||
28 -0.00000000 -0.00000080 0.00000000 0.00000000 0.00148195
|
||
29 0.00000000 0.00000000 -0.00000130 0.00000287 0.00000000
|
||
30 -0.00000093 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00000201 0.00000442 0.00000000
|
||
32 0.00000000 0.00000000 -0.00000641 -0.00000291 0.00000000
|
||
33 0.00000000 0.00000080 0.00000000 0.00000000 0.00148195
|
||
34 0.00000000 0.00000000 -0.00000442 -0.00000201 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00348686
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.20720809
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09312200
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.06467438
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.08270218
|
||
40 0.00000000 0.00000000 -0.00012088 0.00026600 0.00000000
|
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41 0.00000000 0.00000000 -0.00026600 -0.00012088 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00424053
|
||
43 0.00000000 0.00000000 0.00024931 -0.00054861 0.00000000
|
||
44 0.00000000 0.00000000 0.00054861 0.00024931 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.00908248
|
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46 0.00000000 0.00000000 -0.00006805 0.00014975 0.00000000
|
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47 0.00000000 0.00000000 -0.00014975 -0.00006805 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00248999
|
||
49 0.00000000 0.00000171 0.00000000 0.00000000 0.00143934
|
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50 0.00000198 -0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -0.00002052 0.00004515 0.00000000
|
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52 -0.00000000 -0.00000171 0.00000000 0.00000000 0.00143934
|
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53 0.00000000 0.00000000 -0.00004515 -0.00002052 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00672476
|
||
55 -0.00000000 -0.00000087 0.00000000 0.00000000 0.00020604
|
||
56 -0.00000100 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00001030 -0.00002266 0.00000000
|
||
58 0.00000000 0.00000087 0.00000000 0.00000000 0.00020604
|
||
59 0.00000000 0.00000000 0.00002266 0.00001030 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00244460
|
||
61 0.00000000 0.00000000 -0.00007619 0.00016765 0.00000000
|
||
62 0.00000000 0.00000000 -0.00007498 -0.00003407 0.00000000
|
||
63 0.00000000 0.00000002 0.00000000 0.00000000 0.00127008
|
||
64 0.00000000 0.00000000 -0.00003407 0.00007498 0.00000000
|
||
65 0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00003416 0.00007518 0.00000000
|
||
67 0.00000000 0.00000000 -0.00016765 -0.00007619 0.00000000
|
||
68 0.00000000 -0.00000002 0.00000000 0.00000000 0.00127008
|
||
69 0.00000000 0.00000000 -0.00007518 -0.00003416 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00287741
|
||
61 62 63 64 65
|
||
1 0.45644440 10.43361063 0.00000000 0.00000000 10.32751408
|
||
2 -0.11767861 -2.40847696 0.00000000 0.00000000 -2.28512676
|
||
3 -0.25964524 -6.80488916 0.00000000 0.00000000 -6.88628659
|
||
4 -0.15666202 -2.79625356 0.00000000 0.00000000 -2.70401422
|
||
5 0.00000000 0.00000000 -0.02310635 0.01458068 0.00000000
|
||
6 0.00000000 0.00000000 -0.01458068 -0.02310635 0.00000000
|
||
7 0.14598611 0.13193323 0.00000000 0.00000000 -0.43411156
|
||
8 0.00000000 0.00000000 0.16033710 -0.10117669 0.00000000
|
||
9 0.00000000 0.00000000 0.10117669 0.16033710 0.00000000
|
||
10 -1.15924849 -0.92803492 0.00000000 0.00000000 2.96923521
|
||
11 0.00000000 0.00000000 -0.01119891 0.00706679 0.00000000
|
||
12 0.00000000 0.00000000 -0.00706679 -0.01119891 0.00000000
|
||
13 0.05713376 0.06426752 0.00000000 0.00000000 -0.21115212
|
||
14 -0.02147147 -0.40173155 0.00000000 0.00000000 -0.42155658
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00010112 0.00006381 0.00000000
|
||
17 -0.02147147 -0.40173155 0.00000000 0.00000000 -0.42155658
|
||
18 0.00000000 0.00000000 -0.00006381 -0.00010112 0.00000000
|
||
19 -0.00602200 -0.40162532 0.00000000 0.00000000 -0.42329219
|
||
20 0.02919661 0.66263616 0.00000000 0.00000000 0.68262055
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00007940 -0.00005010 0.00000000
|
||
23 0.02919661 0.66263616 0.00000000 0.00000000 0.68262055
|
||
24 0.00000000 0.00000000 0.00005010 0.00007940 0.00000000
|
||
25 0.01578478 0.66266098 0.00000000 0.00000000 0.68401525
|
||
26 0.00000000 0.00000000 -0.09074475 0.05726220 0.00000000
|
||
27 0.00000000 0.00000000 -0.02560843 -0.04058229 0.00000000
|
||
28 0.30296507 0.23542451 0.00000000 0.00000000 -0.74938447
|
||
29 0.00000000 0.00000000 -0.04058229 0.02560843 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.04057292 0.02560252 0.00000000
|
||
32 0.00000000 0.00000000 -0.05726220 -0.09074475 0.00000000
|
||
33 0.30296507 0.23542451 0.00000000 0.00000000 -0.74938447
|
||
34 0.00000000 0.00000000 -0.02560252 -0.04057292 0.00000000
|
||
35 0.67503730 0.52649364 0.00000000 0.00000000 -1.67549457
|
||
36 14.74997875 -0.39434296 0.00000000 0.00000000 0.30257593
|
||
37 -3.34676054 0.07989802 0.00000000 0.00000000 -0.06527683
|
||
38 -9.73864513 0.28835964 0.00000000 0.00000000 -0.19159070
|
||
39 -3.90811596 0.08076528 0.00000000 0.00000000 -0.09718635
|
||
40 0.00000000 0.00000000 -1.16319976 0.73400796 0.00000000
|
||
41 0.00000000 0.00000000 -0.73400796 -1.16319976 0.00000000
|
||
42 0.01706320 -0.94001571 0.00000000 0.00000000 0.90241477
|
||
43 0.00000000 0.00000000 7.68180541 -4.84741015 0.00000000
|
||
44 0.00000000 0.00000000 4.84741015 7.68180541 0.00000000
|
||
45 -0.12270426 6.33109518 0.00000000 0.00000000 -5.84347403
|
||
46 0.00000000 0.00000000 -0.56878002 0.35891433 0.00000000
|
||
47 0.00000000 0.00000000 -0.35891433 -0.56878002 0.00000000
|
||
48 0.00761205 -0.44997884 0.00000000 0.00000000 0.45199722
|
||
49 -0.58176311 0.01346800 0.00000000 0.00000000 -0.01753872
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000170 -0.00000108 0.00000000
|
||
52 -0.58176311 0.01346800 0.00000000 0.00000000 -0.01753872
|
||
53 0.00000000 0.00000000 0.00000108 0.00000170 0.00000000
|
||
54 -0.58247368 0.02298930 0.00000000 0.00000000 -0.00684827
|
||
55 0.96314639 -0.02629139 0.00000000 0.00000000 0.02341462
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00000136 0.00000086 0.00000000
|
||
58 0.96314639 -0.02629139 0.00000000 0.00000000 0.02341462
|
||
59 0.00000000 0.00000000 -0.00000086 -0.00000136 0.00000000
|
||
60 0.96377025 -0.03472642 0.00000000 0.00000000 0.01382322
|
||
61 0.00000000 0.00000000 -4.30669268 2.71763013 0.00000000
|
||
62 0.00000000 0.00000000 -1.21536114 -1.92601152 0.00000000
|
||
63 0.03140537 -1.59536801 0.00000000 0.00000000 1.45723229
|
||
64 0.00000000 0.00000000 -1.92601152 1.21536114 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.92601142 1.21536108 0.00000000
|
||
67 0.00000000 0.00000000 -2.71763013 -4.30669268 0.00000000
|
||
68 0.03140537 -1.59536801 0.00000000 0.00000000 1.45723229
|
||
69 0.00000000 0.00000000 -1.21536108 -1.92601142 0.00000000
|
||
70 0.07011065 -3.56582026 0.00000000 0.00000000 3.26025022
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -2.44359208 48.20865691 59.51211843
|
||
2 0.00000000 0.00000000 0.50704387 -23.38965953 -28.82773863
|
||
3 0.00000000 0.00000000 1.68346685 -28.34452336 -35.14355135
|
||
4 0.00000000 0.00000000 0.61218602 -13.61718962 -16.67496288
|
||
5 -0.28286319 -1.32763281 0.00000000 0.00000000 0.00000000
|
||
6 -1.32763281 0.28286319 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.28429675 -0.08160795 0.09167546
|
||
8 1.88162752 8.83151487 0.00000000 0.00000000 0.00000000
|
||
9 8.83151487 -1.88162752 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.44137815 0.30389547 -0.34203476
|
||
11 -0.13914222 -0.65307112 0.00000000 0.00000000 0.00000000
|
||
12 -0.65307112 0.13914222 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.63717711 -0.06659247 0.07197826
|
||
14 0.00000000 0.00000000 0.10640887 3.12322793 3.85767967
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000065 0.00000306 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.10640887 3.12322793 3.85767967
|
||
18 0.00000306 -0.00000065 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.11133968 3.13079795 3.85026919
|
||
20 0.00000000 0.00000000 -0.16928197 2.90931336 3.60018427
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00000051 -0.00000239 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.16928197 2.90931336 3.60018427
|
||
24 -0.00000239 0.00000051 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.17358478 2.89657766 3.61259190
|
||
26 -1.05554240 -4.95424217 0.00000000 0.00000000 0.00000000
|
||
27 -2.21560446 0.47205291 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.11165444 -0.05970874 0.06772465
|
||
29 -0.47205291 -2.21560446 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.47205299 -2.21560481 0.00000000 0.00000000 0.00000000
|
||
32 -4.95424217 1.05554240 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.11165444 -0.05970874 0.06772465
|
||
34 -2.21560481 0.47205299 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.72254247 -0.13570737 0.15355414
|
||
36 0.00000000 0.00000000 2.08173486 59.40905661 -48.33164496
|
||
37 0.00000000 0.00000000 -0.38759540 -28.81505720 23.40482350
|
||
38 0.00000000 0.00000000 -1.50687909 -34.96212564 28.56729639
|
||
39 0.00000000 0.00000000 -0.49064890 -16.75298044 13.51965706
|
||
40 0.00678523 0.03184684 0.00000000 0.00000000 0.00000000
|
||
41 0.03184684 -0.00678523 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.47780285 0.06099686 0.10646675
|
||
43 -0.04322334 -0.20287094 0.00000000 0.00000000 0.00000000
|
||
44 -0.20287094 0.04322334 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 3.00342334 -0.22698613 -0.39706275
|
||
46 0.00336084 0.01577429 0.00000000 0.00000000 0.00000000
|
||
47 0.01577429 -0.00336084 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.24039910 0.05036023 0.08411484
|
||
49 0.00000000 0.00000000 -0.10111407 3.84952377 -3.13348561
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00002379 0.00011166 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.10111407 3.84952377 -3.13348561
|
||
53 0.00011166 -0.00002379 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.10659133 3.85540125 -3.12468703
|
||
55 0.00000000 0.00000000 0.15758345 3.58741617 -2.92558526
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00001908 -0.00008955 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.15758345 3.58741617 -2.92558526
|
||
59 -0.00008955 0.00001908 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.16232196 3.57750751 -2.94034142
|
||
61 0.02403823 0.11282466 0.00000000 0.00000000 0.00000000
|
||
62 0.05045672 -0.01075022 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.74415608 0.04448731 0.07852067
|
||
64 0.01075022 0.05045672 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01075255 0.05046766 0.00000000 0.00000000 0.00000000
|
||
67 0.11282466 -0.02403823 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.74415608 0.04448731 0.07852067
|
||
69 0.05046766 -0.01075255 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.66475408 0.10118829 0.17810012
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.01080795 -0.02634481 0.06402989 -0.04946678 0.00000000
|
||
2 0.00495596 0.00960295 0.23086441 -0.05890182 0.00000000
|
||
3 0.00754874 -0.12157967 -2.51083153 0.60447098 0.00000000
|
||
4 0.00270961 0.08721312 1.94143942 -0.47686207 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.61300162
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.39812612
|
||
7 0.00000599 0.02248779 0.00374120 0.18372546 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 2.21279586
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.43714437
|
||
10 -0.00002196 -0.08098296 -0.01352643 -0.66383022 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -1.25568820
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.81553172
|
||
13 0.00000026 0.03909293 0.00637586 0.34714418 0.00000000
|
||
14 -0.00071905 0.00136199 0.02329812 -0.00494110 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000018
|
||
17 -0.00071905 0.00136199 0.02329812 -0.00494110 0.00000000
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22 0.00000000 0.00000000 0.00000039 -0.00000156 0.00000000
|
||
23 0.96314639 -0.02629139 0.00000000 0.00000000 0.02341462
|
||
24 0.00000000 0.00000000 0.00000156 0.00000039 0.00000000
|
||
25 0.96377025 -0.03472642 0.00000000 0.00000000 0.01382322
|
||
26 0.00000000 0.00000000 -1.22797905 4.94218402 0.00000000
|
||
27 0.00000000 0.00000000 -2.21021188 -0.54916892 0.00000000
|
||
28 -0.03140537 1.59536801 0.00000000 0.00000000 -1.45723229
|
||
29 0.00000000 0.00000000 -0.54916892 2.21021188 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.54916890 2.21021177 0.00000000
|
||
32 0.00000000 0.00000000 -4.94218402 -1.22797905 0.00000000
|
||
33 -0.03140537 1.59536801 0.00000000 0.00000000 -1.45723229
|
||
34 0.00000000 0.00000000 -2.21021177 -0.54916890 0.00000000
|
||
35 -0.07011065 3.56582026 0.00000000 0.00000000 -3.26025022
|
||
36 0.45644440 10.43361063 0.00000000 0.00000000 10.32751408
|
||
37 -0.11767861 -2.40847696 0.00000000 0.00000000 -2.28512676
|
||
38 -0.25964524 -6.80488916 0.00000000 0.00000000 -6.88628659
|
||
39 -0.15666202 -2.79625356 0.00000000 0.00000000 -2.70401422
|
||
40 0.00000000 0.00000000 -0.00658838 0.02651590 0.00000000
|
||
41 0.00000000 0.00000000 -0.02651590 -0.00658838 0.00000000
|
||
42 -0.14598611 -0.13193323 0.00000000 0.00000000 0.43411156
|
||
43 0.00000000 0.00000000 0.04571735 -0.18399628 0.00000000
|
||
44 0.00000000 0.00000000 0.18399628 0.04571735 0.00000000
|
||
45 1.15924849 0.92803492 0.00000000 0.00000000 -2.96923521
|
||
46 0.00000000 0.00000000 -0.00319317 0.01285141 0.00000000
|
||
47 0.00000000 0.00000000 -0.01285141 -0.00319317 0.00000000
|
||
48 -0.05713376 -0.06426752 0.00000000 0.00000000 0.21115212
|
||
49 -0.02147147 -0.40173155 0.00000000 0.00000000 -0.42155658
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00002883 -0.00011605 0.00000000
|
||
52 -0.02147147 -0.40173155 0.00000000 0.00000000 -0.42155658
|
||
53 0.00000000 0.00000000 0.00011605 0.00002883 0.00000000
|
||
54 -0.00602200 -0.40162532 0.00000000 0.00000000 -0.42329219
|
||
55 0.02919661 0.66263616 0.00000000 0.00000000 0.68262055
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00002264 0.00009112 0.00000000
|
||
58 0.02919661 0.66263616 0.00000000 0.00000000 0.68262055
|
||
59 0.00000000 0.00000000 -0.00009112 -0.00002264 0.00000000
|
||
60 0.01578478 0.66266098 0.00000000 0.00000000 0.68401525
|
||
61 0.00000000 0.00000000 -0.02587430 0.10413496 0.00000000
|
||
62 0.00000000 0.00000000 -0.04657057 -0.01157134 0.00000000
|
||
63 -0.30296507 -0.23542451 0.00000000 0.00000000 0.74938447
|
||
64 0.00000000 0.00000000 -0.01157134 0.04657057 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.01156867 0.04655982 0.00000000
|
||
67 0.00000000 0.00000000 -0.10413496 -0.02587430 0.00000000
|
||
68 -0.30296507 -0.23542451 0.00000000 0.00000000 0.74938447
|
||
69 0.00000000 0.00000000 -0.04655982 -0.01156867 0.00000000
|
||
70 -0.67503730 -0.52649364 0.00000000 0.00000000 1.67549457
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 2.08173486 59.40905654 48.33164505
|
||
2 0.00000000 0.00000000 -0.38759540 -28.81505716 -23.40482355
|
||
3 0.00000000 0.00000000 -1.50687909 -34.96212559 -28.56729645
|
||
4 0.00000000 0.00000000 -0.49064890 -16.75298042 -13.51965708
|
||
5 0.02750200 0.01743275 0.00000000 0.00000000 0.00000000
|
||
6 0.01743275 -0.02750200 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.47780285 -0.06099686 0.10646675
|
||
8 -0.17519338 -0.11105023 0.00000000 0.00000000 0.00000000
|
||
9 -0.11105023 0.17519338 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -3.00342334 0.22698613 -0.39706275
|
||
11 0.01362221 0.00863474 0.00000000 0.00000000 0.00000000
|
||
12 0.00863474 -0.01362221 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.24039910 -0.05036023 0.08411484
|
||
14 0.00000000 0.00000000 -0.10111407 3.84952376 3.13348562
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00009643 -0.00006112 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.10111407 3.84952376 3.13348562
|
||
18 -0.00006112 0.00009643 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.10659133 3.85540125 3.12468703
|
||
20 0.00000000 0.00000000 0.15758345 3.58741616 2.92558527
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00007733 0.00004902 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.15758345 3.58741616 2.92558527
|
||
24 0.00004902 -0.00007733 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.16232196 3.57750750 2.94034143
|
||
26 0.09743206 0.06175948 0.00000000 0.00000000 0.00000000
|
||
27 0.02761968 -0.04357294 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.74415608 -0.04448731 0.07852067
|
||
29 0.04357294 0.02761968 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.04358239 0.02762567 0.00000000 0.00000000 0.00000000
|
||
32 0.06175948 -0.09743206 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.74415608 -0.04448731 0.07852067
|
||
34 0.02762567 -0.04358239 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.66475408 -0.10118829 0.17810012
|
||
36 0.00000000 0.00000000 -2.44359208 48.20865700 -59.51211835
|
||
37 0.00000000 0.00000000 0.50704387 -23.38965958 28.82773859
|
||
38 0.00000000 0.00000000 1.68346685 -28.34452342 35.14355130
|
||
39 0.00000000 0.00000000 0.61218602 -13.61718965 16.67496286
|
||
40 -1.14650468 -0.72673757 0.00000000 0.00000000 0.00000000
|
||
41 -0.72673757 1.14650468 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.28429675 0.08160795 0.09167546
|
||
43 7.62663668 4.83431381 0.00000000 0.00000000 0.00000000
|
||
44 4.83431381 -7.62663668 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -8.44137815 -0.30389547 -0.34203476
|
||
46 -0.56397303 -0.35748688 0.00000000 0.00000000 0.00000000
|
||
47 -0.35748688 0.56397303 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.63717711 0.06659247 0.07197826
|
||
49 0.00000000 0.00000000 0.10640887 3.12322793 -3.85767967
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000264 -0.00000167 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.10640887 3.12322793 -3.85767967
|
||
53 -0.00000167 0.00000264 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.11133968 3.13079796 -3.85026918
|
||
55 0.00000000 0.00000000 -0.16928197 2.90931337 -3.60018426
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000207 0.00000131 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.16928197 2.90931337 -3.60018426
|
||
59 0.00000131 -0.00000207 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.17358478 2.89657766 -3.61259190
|
||
61 -4.27833794 -2.71191995 0.00000000 0.00000000 0.00000000
|
||
62 -1.21280747 1.91333089 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.11165444 0.05970874 0.06772465
|
||
64 -1.91333089 -1.21280747 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.91333119 -1.21280766 0.00000000 0.00000000 0.00000000
|
||
67 -2.71191995 4.27833794 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.11165444 0.05970874 0.06772465
|
||
69 -1.21280766 1.91333119 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.72254247 0.13570737 0.15355414
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49994016
|
||
2 0.04542742
|
||
3 0.24088128
|
||
4 0.35226773
|
||
5 0.47833829
|
||
6 0.47833829
|
||
7 0.48611195
|
||
8 0.54470363
|
||
9 0.54470363
|
||
10 0.55595882
|
||
11 1.12551660
|
||
12 1.21968554
|
||
13 1.82494166
|
||
14 1.82549810
|
||
15 1.82549810
|
||
16 1.89448050
|
||
17 1.89448050
|
||
18 1.91140935
|
||
19 2.06815004
|
||
20 2.06815004
|
||
21 2.06815122
|
||
22 2.06815122
|
||
23 2.06938089
|
||
24 2.11293824
|
||
25 2.11293824
|
||
26 2.11293836
|
||
27 2.11293836
|
||
28 2.11400525
|
||
29 3.05684149
|
||
30 3.13240282
|
||
31 4.42595593
|
||
32 4.43071871
|
||
33 4.43071871
|
||
34 4.47906752
|
||
35 4.47906752
|
||
36 4.49920811
|
||
37 6.05502217
|
||
38 6.05502217
|
||
39 6.05502298
|
||
40 6.05502298
|
||
41 6.05502340
|
||
42 6.05502340
|
||
43 6.05506177
|
||
44 6.08672844
|
||
45 6.08672844
|
||
46 6.08672926
|
||
47 6.08672926
|
||
48 6.08672960
|
||
49 6.08672960
|
||
50 6.08676712
|
||
51 8.12086598
|
||
52 8.12086598
|
||
53 8.12086670
|
||
54 8.12086670
|
||
55 8.12140555
|
||
56 8.16501306
|
||
57 8.16501306
|
||
58 8.16501361
|
||
59 8.16501361
|
||
60 8.16553911
|
||
61 9.63692605
|
||
62 9.68467453
|
||
63 9.70016617
|
||
64 9.70016617
|
||
65 9.71516947
|
||
66 9.74325515
|
||
67 9.74325515
|
||
68 9.75456876
|
||
69 22.39147767
|
||
70 22.44985247
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49994016
|
||
2 0.04542742
|
||
3 0.24088128
|
||
4 0.35226773
|
||
5 0.47833829
|
||
6 0.47833829
|
||
7 0.48611195
|
||
8 0.54470363
|
||
9 0.54470363
|
||
10 0.55595882
|
||
11 1.12551660
|
||
12 1.21968554
|
||
13 1.82494166
|
||
14 1.82549810
|
||
15 1.82549810
|
||
16 1.89448050
|
||
17 1.89448050
|
||
18 1.91140935
|
||
19 2.06815004
|
||
20 2.06815004
|
||
21 2.06815122
|
||
22 2.06815122
|
||
23 2.06938089
|
||
24 2.11293824
|
||
25 2.11293824
|
||
26 2.11293836
|
||
27 2.11293836
|
||
28 2.11400525
|
||
29 3.05684149
|
||
30 3.13240282
|
||
31 4.42595593
|
||
32 4.43071871
|
||
33 4.43071871
|
||
34 4.47906752
|
||
35 4.47906752
|
||
36 4.49920811
|
||
37 6.05502217
|
||
38 6.05502217
|
||
39 6.05502298
|
||
40 6.05502298
|
||
41 6.05502340
|
||
42 6.05502340
|
||
43 6.05506177
|
||
44 6.08672844
|
||
45 6.08672844
|
||
46 6.08672926
|
||
47 6.08672926
|
||
48 6.08672960
|
||
49 6.08672960
|
||
50 6.08676712
|
||
51 8.12086598
|
||
52 8.12086598
|
||
53 8.12086670
|
||
54 8.12086670
|
||
55 8.12140555
|
||
56 8.16501306
|
||
57 8.16501306
|
||
58 8.16501361
|
||
59 8.16501361
|
||
60 8.16553911
|
||
61 9.63692605
|
||
62 9.68467453
|
||
63 9.70016617
|
||
64 9.70016617
|
||
65 9.71516947
|
||
66 9.74325515
|
||
67 9.74325515
|
||
68 9.75456876
|
||
69 22.39147767
|
||
70 22.44985247
|
||
|
||
Total CPU time for UHF = 1.485 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.841 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 | 0.546157 | 14.861700 |
|
||
| 2 | 0.546172 | 14.862087 |
|
||
| 3 | 0.783614 | 21.323226 |
|
||
| 4 | 0.783752 | 21.326972 |
|
||
| 5 | 0.856831 | 23.315549 |
|
||
| 6 | 0.857281 | 23.327805 |
|
||
| 7 | 1.031355 | 28.064599 |
|
||
| 8 | 1.036692 | 28.209836 |
|
||
| 9 | 1.039476 | 28.285583 |
|
||
| 10 | 1.039476 | 28.285583 |
|
||
| 11 | 1.043318 | 28.390135 |
|
||
| 12 | 1.043318 | 28.390135 |
|
||
| 13 | 1.045116 | 28.439044 |
|
||
| 14 | 1.045116 | 28.439044 |
|
||
| 15 | 1.045134 | 28.439539 |
|
||
| 16 | 1.045134 | 28.439539 |
|
||
| 17 | 1.069242 | 29.095546 |
|
||
| 18 | 1.070888 | 29.140338 |
|
||
| 19 | 1.702044 | 46.314966 |
|
||
| 20 | 1.702104 | 46.316604 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.604065 -13.604065| 0.010936 0.010936| 0.964525 0.964525| -13.593516 -13.593516|
|
||
| 2| 1.236143 1.236143| -0.731413 -0.731413| 0.983081 0.983081| 0.517105 0.517105|
|
||
| 3| 6.554713 6.554713| -0.195313 -0.195313| 0.993187 0.993187| 6.360731 6.360731|
|
||
| 4| 9.585693 9.585693| -0.910837 -0.910837| 0.971662 0.971662| 8.700667 8.700667|
|
||
| 5| 13.016248 13.016248| -0.282064 -0.282064| 0.990840 0.990840| 12.736768 12.736768|
|
||
| 6| 13.016248 13.016248| -0.282064 -0.282064| 0.990840 0.990840| 12.736768 12.736768|
|
||
| 7| 13.227780 13.227780| -0.348401 -0.348401| 0.988069 0.988069| 12.883536 12.883536|
|
||
| 8| 14.822141 14.822141| -0.564543 -0.564543| 0.978801 0.978801| 14.269565 14.269565|
|
||
| 9| 14.822141 14.822141| -0.564543 -0.564543| 0.978801 0.978801| 14.269565 14.269565|
|
||
| 10| 15.128410 15.128410| -0.574904 -0.574904| 0.970233 0.970233| 14.570620 14.570620|
|
||
| 11| 30.626867 30.626867| -0.559018 -0.559018| 0.629839 0.629839| 30.274775 30.274775|
|
||
| 12| 33.189334 33.189334| -0.251551 -0.251551| 0.369270 0.369270| 33.096444 33.096444|
|
||
| 13| 49.659192 49.659192| -0.848139 -0.848139| 0.941558 0.941558| 48.860620 48.860620|
|
||
| 14| 49.674333 49.674333| -0.846054 -0.846054| 0.948166 0.948166| 48.872134 48.872134|
|
||
| 15| 49.674333 49.674333| -0.846054 -0.846054| 0.948166 0.948166| 48.872134 48.872134|
|
||
| 16| 51.551440 51.551440| -1.041709 -1.041709| 0.932810 0.932810| 50.579724 50.579724|
|
||
| 17| 51.551440 51.551440| -1.041709 -1.041709| 0.932810 0.932810| 50.579724 50.579724|
|
||
| 18| 52.012098 52.012098| -0.948700 -0.948700| 0.588542 0.588542| 51.453748 51.453748|
|
||
| 19| 56.277229 56.277229| -0.555219 -0.555219| 0.955768 0.955768| 55.746569 55.746569|
|
||
| 20| 56.277229 56.277229| -0.555219 -0.555219| 0.955768 0.955768| 55.746569 55.746569|
|
||
| 21| 56.277261 56.277261| -0.555992 -0.555992| 0.953838 0.953838| 55.746935 55.746935|
|
||
| 22| 56.277261 56.277261| -0.555992 -0.555992| 0.953838 0.953838| 55.746935 55.746935|
|
||
| 23| 56.310722 56.310722| -0.554443 -0.554443| 0.919554 0.919554| 55.800882 55.800882|
|
||
| 24| 57.495978 57.495978| -0.655097 -0.655097| 0.951009 0.951009| 56.872975 56.872975|
|
||
| 25| 57.495978 57.495978| -0.655097 -0.655097| 0.951009 0.951009| 56.872975 56.872975|
|
||
| 26| 57.495981 57.495981| -0.665879 -0.665879| 0.942278 0.942278| 56.868538 56.868538|
|
||
| 27| 57.495981 57.495981| -0.665879 -0.665879| 0.942278 0.942278| 56.868538 56.868538|
|
||
| 28| 57.525013 57.525013| -0.667332 -0.667332| 0.940288 0.940288| 56.897529 56.897529|
|
||
| 29| 83.180894 83.180894| 0.436553 0.436553| 0.735580 0.735580| 83.502013 83.502013|
|
||
| 30| 85.237022 85.237022| 0.265948 0.265948| 0.720427 0.720427| 85.428619 85.428619|
|
||
| 31| 120.436395 120.436395| -0.721389 -0.721389| 0.761982 0.761982| 119.886710 119.886710|
|
||
| 32| 120.565997 120.565997| -0.796569 -0.796569| 0.604245 0.604245| 120.084674 120.084674|
|
||
| 33| 120.565997 120.565997| -0.796569 -0.796569| 0.604245 0.604245| 120.084674 120.084674|
|
||
| 34| 121.881635 121.881635| -0.766205 -0.766205| 0.857564 0.857564| 121.224566 121.224566|
|
||
| 35| 121.881635 121.881635| -0.766205 -0.766205| 0.857564 0.857564| 121.224566 121.224566|
|
||
| 36| 122.429689 122.429689| -0.818618 -0.818618| 0.686699 0.686699| 121.867544 121.867544|
|
||
| 37| 164.765546 164.765546| -0.761077 -0.761077| 0.959998 0.959998| 164.034913 164.034913|
|
||
| 38| 164.765546 164.765546| -0.761077 -0.761077| 0.959998 0.959998| 164.034913 164.034913|
|
||
| 39| 164.765568 164.765568| -0.760731 -0.760731| 0.959983 0.959983| 164.035278 164.035278|
|
||
| 40| 164.765568 164.765568| -0.760731 -0.760731| 0.959983 0.959983| 164.035278 164.035278|
|
||
| 41| 164.765579 164.765579| -0.760327 -0.760327| 0.959956 0.959956| 164.035699 164.035699|
|
||
| 42| 164.765579 164.765579| -0.760327 -0.760327| 0.959956 0.959956| 164.035699 164.035699|
|
||
| 43| 164.766623 164.766623| -0.760167 -0.760167| 0.959943 0.959943| 164.036907 164.036907|
|
||
| 44| 165.628317 165.628317| -0.799468 -0.799468| 0.957881 0.957881| 164.862522 164.862522|
|
||
| 45| 165.628317 165.628317| -0.799468 -0.799468| 0.957881 0.957881| 164.862522 164.862522|
|
||
| 46| 165.628339 165.628339| -0.799121 -0.799121| 0.957865 0.957865| 164.862889 164.862889|
|
||
| 47| 165.628339 165.628339| -0.799121 -0.799121| 0.957865 0.957865| 164.862889 164.862889|
|
||
| 48| 165.628349 165.628349| -0.798874 -0.798874| 0.957505 0.957505| 164.863422 164.863422|
|
||
| 49| 165.628349 165.628349| -0.798874 -0.798874| 0.957505 0.957505| 164.863422 164.863422|
|
||
| 50| 165.629370 165.629370| -0.798259 -0.798259| 0.956505 0.956505| 164.865831 164.865831|
|
||
| 51| 220.980019 220.980019| -2.226874 -2.226874| 0.868039 0.868039| 219.047004 219.047004|
|
||
| 52| 220.980019 220.980019| -2.226874 -2.226874| 0.868039 0.868039| 219.047004 219.047004|
|
||
| 53| 220.980039 220.980039| -2.212339 -2.212339| 0.849486 0.849486| 219.100687 219.100687|
|
||
| 54| 220.980039 220.980039| -2.212339 -2.212339| 0.849486 0.849486| 219.100687 219.100687|
|
||
| 55| 220.994701 220.994701| -2.221837 -2.221837| 0.856803 0.856803| 219.091025 219.091025|
|
||
| 56| 222.181322 222.181322| -2.320821 -2.320821| 0.861609 0.861609| 220.181681 220.181681|
|
||
| 57| 222.181322 222.181322| -2.320821 -2.320821| 0.861609 0.861609| 220.181681 220.181681|
|
||
| 58| 222.181337 222.181337| -2.312538 -2.312538| 0.860422 0.860422| 220.191579 220.191579|
|
||
| 59| 222.181337 222.181337| -2.312538 -2.312538| 0.860422 0.860422| 220.191579 220.191579|
|
||
| 60| 222.195637 222.195637| -2.309145 -2.309145| 0.857572 0.857572| 220.215378 220.215378|
|
||
| 61| 262.234115 262.234115| -2.742120 -2.742120| 0.891668 0.891668| 259.789055 259.789055|
|
||
| 62| 263.533417 263.533417| -2.245071 -2.245071| 0.909082 0.909082| 261.492463 261.492463|
|
||
| 63| 263.954966 263.954966| -1.703436 -1.703436| 0.928966 0.928966| 262.372532 262.372532|
|
||
| 64| 263.954966 263.954966| -1.703436 -1.703436| 0.928966 0.928966| 262.372532 262.372532|
|
||
| 65| 264.363227 264.363227| -2.336195 -2.336195| 0.906354 0.906354| 262.245808 262.245808|
|
||
| 66| 265.127477 265.127477| -1.771450 -1.771450| 0.925997 0.925997| 263.487119 263.487119|
|
||
| 67| 265.127477 265.127477| -1.771450 -1.771450| 0.925997 0.925997| 263.487119 263.487119|
|
||
| 68| 265.435336 265.435336| -1.854808 -1.854808| 0.922441 0.922441| 263.724386 263.724386|
|
||
| 69| 609.303142 609.303142| -0.953395 -0.953395| 0.966200 0.966200| 608.381972 608.381972|
|
||
| 70| 610.891602 610.891602| -1.012872 -1.012872| 0.961836 0.961836| 609.917384 609.917384|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.593516 eV
|
||
UG0W0 LUMO energy: 0.517105 eV
|
||
UG0W0 HOMO-LUMO gap : 14.110622 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028186 au
|
||
RPA@UG0W0 correlation energy: -0.028288 au
|
||
GM@UG0W0 total energy : -1.054023 au
|
||
GM@UG0W0 correlation energy: -0.054125 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.381412 | 10.378737 |
|
||
| 2 | 0.381461 | 10.380091 |
|
||
| 3 | 0.477729 | 12.999677 |
|
||
| 4 | 0.478099 | 13.009723 |
|
||
| 5 | 0.588963 | 16.026501 |
|
||
| 6 | 0.596479 | 16.231034 |
|
||
| 7 | 0.606704 | 16.509256 |
|
||
| 8 | 0.606704 | 16.509256 |
|
||
| 9 | 0.610837 | 16.621723 |
|
||
| 10 | 0.610837 | 16.621723 |
|
||
| 11 | 0.713879 | 19.425626 |
|
||
| 12 | 0.714320 | 19.437632 |
|
||
| 13 | 0.890167 | 24.222684 |
|
||
| 14 | 0.890277 | 24.225676 |
|
||
| 15 | 0.894161 | 24.331347 |
|
||
| 16 | 0.894161 | 24.331347 |
|
||
| 17 | 0.894164 | 24.331447 |
|
||
| 18 | 0.894164 | 24.331447 |
|
||
| 19 | 1.245544 | 33.892985 |
|
||
| 20 | 1.245546 | 33.893037 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.268648 0.072172 0.018354
|
||
3 -0.000000 -0.000000 0.101814 0.010366 0.003301
|
||
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
5 -0.000000 0.000000 1.264129 1.598023 0.627451
|
||
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 1.245316 -0.481524 0.000000 1.782677 0.725950
|
||
10 -0.481524 -1.245316 0.000000 1.782677 0.725950
|
||
11 0.000000 0.000000 -0.360069 0.129650 0.061703
|
||
12 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
14 0.000000 0.000000 0.015922 0.000254 0.000150
|
||
15 -0.010966 -0.005494 0.000000 0.000150 0.000090
|
||
16 -0.005494 0.010966 -0.000000 0.000150 0.000090
|
||
17 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
18 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
19 0.000000 0.000000 -0.009417 0.000089 0.000074
|
||
20 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 10.378737 eV f = 0.0000 <S**2> = 0.2716
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.696955
|
||
1A -> 3A = -0.113018
|
||
1B -> 2B = 0.696955
|
||
1B -> 3B = 0.113018
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 10.380091 eV f = 0.0184 <S**2> = 0.2781
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697454
|
||
1A -> 3A = -0.107798
|
||
1B -> 2B = -0.697454
|
||
1B -> 3B = -0.107798
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.999677 eV f = 0.0033 <S**2> = 0.9454
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.105463
|
||
1A -> 3A = 0.692994
|
||
1B -> 2B = -0.105463
|
||
1B -> 3B = 0.692994
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.009723 eV f = 0.0000 <S**2> = 0.9448
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.111387
|
||
1A -> 3A = -0.692227
|
||
1B -> 2B = -0.111387
|
||
1B -> 3B = 0.692227
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.026501 eV f = 0.6275 <S**2> = 0.9429
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.409239
|
||
1A -> 7A = 0.558958
|
||
1A -> 10A = -0.123840
|
||
1B -> 4B = -0.409239
|
||
1B -> 7B = -0.558958
|
||
1B -> 10B = 0.123840
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.231034 eV f = 0.0000 <S**2> = 0.9430
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.418758
|
||
1A -> 7A = -0.552219
|
||
1A -> 10A = 0.125124
|
||
1B -> 4B = -0.418758
|
||
1B -> 7B = -0.552219
|
||
1B -> 10B = 0.125124
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.509256 eV f = 0.0000 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.590545
|
||
1A -> 6A = -0.387901
|
||
1B -> 5B = 0.551958
|
||
1B -> 6B = 0.441081
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.509256 eV f = 0.0000 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.387901
|
||
1A -> 6A = 0.590545
|
||
1B -> 5B = 0.441081
|
||
1B -> 6B = -0.551958
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.621723 eV f = 0.7260 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.465262
|
||
1A -> 6A = 0.531696
|
||
1B -> 5B = 0.413860
|
||
1B -> 6B = 0.572617
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.621723 eV f = 0.7260 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.531696
|
||
1A -> 6A = 0.465262
|
||
1B -> 5B = -0.572617
|
||
1B -> 6B = 0.413860
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.425626 eV f = 0.0617 <S**2> = 0.8501
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.572115
|
||
1A -> 7A = -0.401722
|
||
1B -> 4B = -0.572115
|
||
1B -> 7B = 0.401722
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.437632 eV f = 0.0000 <S**2> = 0.8545
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.565196
|
||
1A -> 7A = -0.410372
|
||
1B -> 4B = 0.565196
|
||
1B -> 7B = -0.410372
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 24.222684 eV f = 0.0000 <S**2> = 0.9997
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.155005
|
||
1A -> 10A = -0.687624
|
||
1B -> 7B = -0.155005
|
||
1B -> 10B = -0.687624
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 24.225676 eV f = 0.0002 <S**2> = 0.9968
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.151263
|
||
1A -> 10A = 0.688417
|
||
1B -> 7B = -0.151263
|
||
1B -> 10B = -0.688417
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.331347 eV f = 0.0001 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.319974
|
||
1A -> 9A = -0.630446
|
||
1B -> 8B = -0.465087
|
||
1B -> 9B = 0.532484
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.331347 eV f = 0.0001 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.630446
|
||
1A -> 9A = -0.319974
|
||
1B -> 8B = -0.532484
|
||
1B -> 9B = -0.465087
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.331447 eV f = 0.0000 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.353589
|
||
1A -> 9A = -0.612263
|
||
1B -> 8B = 0.435655
|
||
1B -> 9B = -0.556862
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.331447 eV f = 0.0000 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.612263
|
||
1A -> 9A = -0.353589
|
||
1B -> 8B = 0.556862
|
||
1B -> 9B = 0.435655
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.892985 eV f = 0.0001 <S**2> = 1.0003
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704494
|
||
1B -> 11B = -0.704494
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.893037 eV f = 0.0000 <S**2> = 0.9997
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704478
|
||
1B -> 11B = -0.704478
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.163113
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9998978404
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.513 seconds
|
||
|
||
Total CPU time for QuAcK = 18.556 seconds
|
||
|