2684 lines
195 KiB
Plaintext
2684 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.500762 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 4.1573974760
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------------------
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Nuclear repulsion energy = 0.2405350958
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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
|
||
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
|
||
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
|
||
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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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 1.171 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 | -0.9802452592 | -0.6440439793 | 1.000000 |
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| 2 | -0.9922485005 | -0.6392456491 | 0.018924 |
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||
| 3 | -0.9936815009 | -0.6368109963 | 0.007032 |
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||
| 4 | -0.9938650966 | -0.6358380649 | 0.002645 |
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||
| 5 | -0.9938898766 | -0.6354631599 | 0.001008 |
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||
| 6 | -0.9938933611 | -0.6353194715 | 0.000390 |
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||
| 7 | -0.9938938698 | -0.6352644053 | 0.000153 |
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||
| 8 | -0.9938939470 | -0.6352432875 | 0.000061 |
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||
| 9 | -0.9938939591 | -0.6352351834 | 0.000025 |
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||
| 10 | -0.9938939611 | -0.6352320716 | 0.000010 |
|
||
| 11 | -0.9938939615 | -0.6352308762 | 0.000004 |
|
||
| 12 | -0.9938939615 | -0.6352304168 | 0.000002 |
|
||
| 13 | -0.9938939615 | -0.6352302402 | 0.000001 |
|
||
| 14 | -0.9938939615 | -0.6352301723 | 0.000000 |
|
||
| 15 | -0.9938939615 | -0.6352301461 | 0.000000 |
|
||
| 16 | -0.9938939615 | -0.6352301361 | 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: -1.4667870886 au
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One-electron a energy: -1.4667870886 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0299506726 au
|
||
Kinetic a energy: 1.0299506726 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4967377612 au
|
||
Potential a energy: -2.4967377612 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2323580313 au
|
||
Two-electron aa energy: 0.2323580313 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8675881674 au
|
||
Hartree aa energy: 0.8675881674 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6352301361 au
|
||
Exchange a energy: -0.6352301361 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
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||
Electronic energy: -1.2344290573 au
|
||
Nuclear repulsion: 0.2405350958 au
|
||
UHF energy: -0.9938939615 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.484024 eV
|
||
UHF LUMO a energy: 6.610585 eV
|
||
UHF HOMOa-LUMOa gap: 19.094608 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.504753 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 0.000000 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.69149744 0.75119592 -0.08196637 -0.05608563 0.00000000
|
||
2 0.00512009 -0.00237584 -0.16684189 -0.18923041 0.00000000
|
||
3 0.00569020 0.00210458 1.88823270 1.89700639 0.00000000
|
||
4 0.03165391 0.03303634 -1.26322321 -1.87844542 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.04824048
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49794017
|
||
7 0.00093726 -0.00000624 0.06451599 -0.02286324 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.17412813
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.79735761
|
||
10 -0.00584602 -0.00314914 -0.23171406 0.09132915 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.09681563
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.99933487
|
||
13 -0.00395386 -0.00531801 0.14250809 -0.04080742 0.00000000
|
||
14 -0.00055907 0.00050691 -0.01850255 -0.01632520 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00018664
|
||
17 -0.00055907 0.00050691 -0.01850255 -0.01632520 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00192652
|
||
19 -0.00040658 0.00045144 -0.01621263 -0.01537335 0.00000000
|
||
20 0.00037399 0.00089234 -0.19629068 -0.19471336 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00117396
|
||
23 0.00037399 0.00089234 -0.19629068 -0.19471336 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01211763
|
||
25 -0.00145914 -0.00006053 -0.20018024 -0.20188483 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.07031295
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32457560
|
||
28 0.00089808 0.00023579 0.04407780 -0.01658522 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.03144491
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03147790
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.72577311
|
||
33 0.00089808 0.00023579 0.04407780 -0.01658522 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32491612
|
||
35 0.00182635 0.00054116 0.09372814 -0.03484895 0.00000000
|
||
36 -0.69149690 -0.75119627 -0.08196608 0.05608575 0.00000000
|
||
37 0.00512010 0.00237585 -0.16684138 0.18923088 0.00000000
|
||
38 0.00569030 -0.00210439 1.88822758 -1.89701164 0.00000000
|
||
39 0.03165367 -0.03303655 -1.26321809 1.87844889 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.04824048
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.49794023
|
||
42 -0.00093727 -0.00000630 -0.06451604 -0.02286310 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.17412815
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.79735783
|
||
45 0.00584606 -0.00314892 0.23171424 0.09132866 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.09681565
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.99933501
|
||
48 0.00395377 -0.00531820 -0.14250815 -0.04080709 0.00000000
|
||
49 -0.00055907 -0.00050691 -0.01850251 0.01632526 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018664
|
||
52 -0.00055907 -0.00050691 -0.01850251 0.01632526 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00192652
|
||
54 -0.00040658 -0.00045144 -0.01621258 0.01537340 0.00000000
|
||
55 0.00037398 -0.00089236 -0.19629015 0.19471391 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00117396
|
||
58 0.00037398 -0.00089236 -0.19629015 0.19471391 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01211763
|
||
60 -0.00145914 0.00006052 -0.20017970 0.20188539 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.07031296
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.32457564
|
||
63 -0.00089809 0.00023575 -0.04407783 -0.01658512 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.03144491
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.03147790
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.72577320
|
||
68 -0.00089809 0.00023575 -0.04407783 -0.01658512 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.32491616
|
||
70 -0.00182637 0.00054107 -0.09372821 -0.03484875 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.13016104 0.00000000 0.00000000 0.30149039
|
||
2 0.00000000 -0.03550617 0.00000000 0.00000000 0.08046262
|
||
3 0.00000000 0.23165459 0.00000000 0.00000000 -0.78947298
|
||
4 0.00000000 -0.16220702 0.00000000 0.00000000 0.83442964
|
||
5 0.49794017 0.00000000 0.04580198 -0.51737746 0.00000000
|
||
6 -0.04824048 0.00000000 0.51737746 0.04580198 0.00000000
|
||
7 0.00000000 -0.41651630 0.00000000 0.00000000 0.61185591
|
||
8 -1.79735761 0.00000000 -0.16527792 1.86697316 0.00000000
|
||
9 0.17412813 0.00000000 -1.86697316 -0.16527792 0.00000000
|
||
10 0.00000000 1.48515161 0.00000000 0.00000000 -2.23030149
|
||
11 0.99933487 0.00000000 0.09793609 -1.10628242 0.00000000
|
||
12 -0.09681563 0.00000000 1.10628242 0.09793609 0.00000000
|
||
13 0.00000000 -0.87218983 0.00000000 0.00000000 1.52268322
|
||
14 0.00000000 0.00188512 0.00000000 0.00000000 0.00682372
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00192652 0.00000000 0.00023718 -0.00267912 0.00000000
|
||
17 0.00000000 0.00188512 0.00000000 0.00000000 0.00682372
|
||
18 0.00018664 0.00000000 0.00267912 0.00023718 0.00000000
|
||
19 0.00000000 -0.00699733 0.00000000 0.00000000 0.00706217
|
||
20 0.00000000 -0.03367829 0.00000000 0.00000000 0.08779303
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01211763 0.00000000 -0.00141236 0.01595398 0.00000000
|
||
23 0.00000000 -0.03367829 0.00000000 0.00000000 0.08779303
|
||
24 -0.00117396 0.00000000 -0.01595398 -0.00141236 0.00000000
|
||
25 0.00000000 -0.00175583 0.00000000 0.00000000 0.06311771
|
||
26 0.72577311 0.00000000 0.06645320 -0.75065288 0.00000000
|
||
27 -0.03144491 0.00000000 0.33570218 0.02971878 0.00000000
|
||
28 0.00000000 -0.27408860 0.00000000 0.00000000 0.38884375
|
||
29 0.32457560 0.00000000 0.02971878 -0.33570218 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.32491612 0.00000000 0.02967159 -0.33516922 0.00000000
|
||
32 -0.07031295 0.00000000 0.75065288 0.06645320 0.00000000
|
||
33 0.00000000 -0.27408860 0.00000000 0.00000000 0.38884375
|
||
34 -0.03147790 0.00000000 0.33516922 0.02967159 0.00000000
|
||
35 0.00000000 -0.60284609 0.00000000 0.00000000 0.88080045
|
||
36 0.00000000 0.13016092 0.00000000 0.00000000 -0.30149031
|
||
37 0.00000000 -0.03550613 0.00000000 0.00000000 -0.08046255
|
||
38 0.00000000 0.23165436 0.00000000 0.00000000 0.78947260
|
||
39 0.00000000 -0.16220690 0.00000000 0.00000000 -0.83442957
|
||
40 0.49794023 0.00000000 -0.04580197 0.51737737 0.00000000
|
||
41 -0.04824048 0.00000000 -0.51737737 -0.04580197 0.00000000
|
||
42 0.00000000 0.41651630 0.00000000 0.00000000 0.61185589
|
||
43 -1.79735783 0.00000000 0.16527789 -1.86697285 0.00000000
|
||
44 0.17412815 0.00000000 1.86697285 0.16527789 0.00000000
|
||
45 0.00000000 -1.48515162 0.00000000 0.00000000 -2.23030141
|
||
46 0.99933501 0.00000000 -0.09793608 1.10628227 0.00000000
|
||
47 -0.09681565 0.00000000 -1.10628227 -0.09793608 0.00000000
|
||
48 0.00000000 0.87218985 0.00000000 0.00000000 1.52268318
|
||
49 0.00000000 0.00188512 0.00000000 0.00000000 -0.00682372
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00192652 0.00000000 0.00023718 -0.00267912 0.00000000
|
||
52 0.00000000 0.00188512 0.00000000 0.00000000 -0.00682372
|
||
53 -0.00018664 0.00000000 0.00267912 0.00023718 0.00000000
|
||
54 0.00000000 -0.00699733 0.00000000 0.00000000 -0.00706217
|
||
55 0.00000000 -0.03367826 0.00000000 0.00000000 -0.08779298
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01211763 0.00000000 -0.00141236 0.01595398 0.00000000
|
||
58 0.00000000 -0.03367826 0.00000000 0.00000000 -0.08779298
|
||
59 0.00117396 0.00000000 -0.01595398 -0.00141236 0.00000000
|
||
60 0.00000000 -0.00175580 0.00000000 0.00000000 -0.06311766
|
||
61 0.72577320 0.00000000 -0.06645319 0.75065276 0.00000000
|
||
62 -0.03144491 0.00000000 -0.33570212 -0.02971877 0.00000000
|
||
63 0.00000000 0.27408860 0.00000000 0.00000000 0.38884374
|
||
64 0.32457564 0.00000000 -0.02971877 0.33570212 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.32491616 0.00000000 -0.02967159 0.33516916 0.00000000
|
||
67 -0.07031296 0.00000000 -0.75065276 -0.06645319 0.00000000
|
||
68 0.00000000 0.27408860 0.00000000 0.00000000 0.38884374
|
||
69 -0.03147790 0.00000000 -0.33516916 -0.02967159 0.00000000
|
||
70 0.00000000 0.60284609 0.00000000 0.00000000 0.88080042
|
||
11 12 13 14 15
|
||
1 -2.00991814 -1.99025027 -0.51549564 0.00000000 0.00000000
|
||
2 -0.87476991 -1.04073238 -0.04279674 0.00000000 0.00000000
|
||
3 4.55093887 5.02021950 0.88061192 0.00000000 0.00000000
|
||
4 -0.37294654 -0.65470194 -0.05266472 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.34075620 -1.43575901
|
||
6 0.00000000 0.00000000 0.00000000 1.43575901 0.34075620
|
||
7 -0.16552705 0.18463561 1.37931823 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -1.29378622 5.45130278
|
||
9 0.00000000 0.00000000 0.00000000 -5.45130278 -1.29378622
|
||
10 0.61201105 -0.69426680 -5.12594167 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.23106411 -0.97357696
|
||
12 0.00000000 0.00000000 0.00000000 0.97357696 0.23106411
|
||
13 -0.21089777 0.35146007 0.92986140 0.00000000 0.00000000
|
||
14 -0.03941562 -0.04252933 -0.06024462 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00652694 0.02750095
|
||
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28 0.06333932 0.00000000 0.00000000 0.00003120 0.00180375
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29 0.00000000 0.00632807 0.02872538 0.00000000 0.00000000
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31 0.00000000 0.01086001 0.04929749 0.00000000 0.00000000
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32 0.00000000 0.06423191 -0.01414999 0.00000000 0.00000000
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33 0.06333932 0.00000000 0.00000000 -0.00003120 -0.00180375
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34 0.00000000 0.04929749 -0.01086001 0.00000000 0.00000000
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35 0.06129567 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 -0.18317229 0.04035201 0.00000000 0.00000000
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45 0.29095487 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.01042512 0.04732338 0.00000000 0.00000000
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47 0.00000000 0.04732338 -0.01042512 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.86446851 -0.01495245
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52 0.43585851 0.00000000 0.00000000 -0.01294920 -0.74865169
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53 0.00000000 -0.83910992 0.18485205 0.00000000 0.00000000
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54 -0.83903599 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.14638818 0.00000000 0.00000000 -0.00627566 -0.36282412
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56 0.00000000 0.00000000 0.00000000 -0.41895321 0.00724651
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57 0.00000000 0.08657275 0.39298487 0.00000000 0.00000000
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58 -0.14638818 0.00000000 0.00000000 0.00627566 0.36282412
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59 0.00000000 0.39298487 -0.08657275 0.00000000 0.00000000
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60 0.43180310 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.01414997 0.06423179 0.00000000 0.00000000
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62 0.00000000 0.02872533 -0.00632806 0.00000000 0.00000000
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63 -0.06333936 0.00000000 0.00000000 -0.00003120 -0.00180373
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64 0.00000000 0.00632806 0.02872533 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00208277 0.00003603
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66 0.00000000 0.01085999 0.04929741 0.00000000 0.00000000
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67 0.00000000 0.06423179 -0.01414997 0.00000000 0.00000000
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68 -0.06333936 0.00000000 0.00000000 0.00003120 0.00180373
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69 0.00000000 0.04929741 -0.01085999 0.00000000 0.00000000
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70 -0.06129583 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.26607663
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.24640078
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.34842842
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04704698
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5 0.00000000 0.00000000 -0.07840132 0.07492241 0.00000000
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6 0.00000000 0.00000000 0.07492241 0.07840132 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.33513092
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8 0.00000000 0.00000000 0.23327735 -0.22292613 0.00000000
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9 0.00000000 0.00000000 -0.22292613 -0.23327735 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.38032467
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11 0.00000000 0.00000000 -0.06283687 0.06004861 0.00000000
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12 0.00000000 0.00000000 0.06004861 0.06283687 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.49556143
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14 0.03652536 0.74918399 0.00000000 0.00000000 0.43708279
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15 0.86508316 -0.04217585 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.63174939 -0.60371674 0.00000000
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17 -0.03652536 -0.74918399 0.00000000 0.00000000 0.43708279
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18 0.00000000 0.00000000 -0.60371674 -0.63174939 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.92526997
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20 -0.01788507 -0.36684669 0.00000000 0.00000000 -0.39338580
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21 -0.42359807 0.02065190 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.32656133 0.31207080 0.00000000
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23 0.01788507 0.36684669 0.00000000 0.00000000 -0.39338580
|
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24 0.00000000 0.00000000 0.31207080 0.32656133 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.50262454
|
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26 0.00000000 0.00000000 -0.07992327 0.07637683 0.00000000
|
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27 0.00000000 0.00000000 0.03415676 0.03574277 0.00000000
|
||
28 -0.00011305 -0.00231886 0.00000000 0.00000000 0.20050494
|
||
29 0.00000000 0.00000000 -0.03574277 0.03415676 0.00000000
|
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30 -0.00267759 0.00013054 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 -0.05817637 0.05559491 0.00000000
|
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32 0.00000000 0.00000000 0.07637683 0.07992327 0.00000000
|
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33 0.00011305 0.00231886 0.00000000 0.00000000 0.20050494
|
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34 0.00000000 0.00000000 0.05559491 0.05817637 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.67034315
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.26607653
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.24640075
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.34842851
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.04704696
|
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40 0.00000000 0.00000000 0.07840136 -0.07492245 0.00000000
|
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41 0.00000000 0.00000000 -0.07492245 -0.07840136 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.33513094
|
||
43 0.00000000 0.00000000 -0.23327750 0.22292626 0.00000000
|
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44 0.00000000 0.00000000 0.22292626 0.23327750 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -1.38032486
|
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46 0.00000000 0.00000000 0.06283690 -0.06004863 0.00000000
|
||
47 0.00000000 0.00000000 -0.06004863 -0.06283690 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.49556144
|
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49 -0.03652515 -0.74917976 0.00000000 0.00000000 -0.43708271
|
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50 -0.86507827 0.04217561 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.63174901 -0.60371638 0.00000000
|
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52 0.03652515 0.74917976 0.00000000 0.00000000 -0.43708271
|
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53 0.00000000 0.00000000 -0.60371638 -0.63174901 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.92526983
|
||
55 0.01788497 0.36684464 0.00000000 0.00000000 0.39338577
|
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56 0.42359571 -0.02065178 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 -0.32656115 0.31207064 0.00000000
|
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58 -0.01788497 -0.36684464 0.00000000 0.00000000 0.39338577
|
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59 0.00000000 0.00000000 0.31207064 0.32656115 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.50262447
|
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61 0.00000000 0.00000000 0.07992333 -0.07637689 0.00000000
|
||
62 0.00000000 0.00000000 -0.03415678 -0.03574280 0.00000000
|
||
63 -0.00011305 -0.00231887 0.00000000 0.00000000 0.20050498
|
||
64 0.00000000 0.00000000 0.03574280 -0.03415678 0.00000000
|
||
65 -0.00267761 0.00013054 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.05817641 -0.05559494 0.00000000
|
||
67 0.00000000 0.00000000 -0.07637689 -0.07992333 0.00000000
|
||
68 0.00011305 0.00231887 0.00000000 0.00000000 0.20050498
|
||
69 0.00000000 0.00000000 -0.05559494 -0.05817641 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.67034327
|
||
61 62 63 64 65
|
||
1 7.08337033 -10.17362641 7.99835630 0.00000000 0.00000000
|
||
2 -1.67461237 2.16198603 -1.79332764 0.00000000 0.00000000
|
||
3 -4.64235258 6.91828508 -5.31150906 0.00000000 0.00000000
|
||
4 -1.89916824 2.60039782 -2.13047665 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.30296178 0.90133490
|
||
6 0.00000000 0.00000000 0.00000000 -0.90133490 -0.30296178
|
||
7 -0.75175767 -0.12458438 0.58662863 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 2.02232257 -6.01656716
|
||
9 0.00000000 0.00000000 0.00000000 6.01656716 2.02232257
|
||
10 4.93145586 0.75673228 -4.00368267 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.14431129 0.42933734
|
||
12 0.00000000 0.00000000 0.00000000 -0.42933734 -0.14431129
|
||
13 -0.36254239 -0.01844202 0.29823807 0.00000000 0.00000000
|
||
14 -0.28857558 0.45995202 -0.30580423 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00222767 0.00662750
|
||
17 -0.28857558 0.45995202 -0.30580423 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00662750 -0.00222767
|
||
19 -0.18165989 0.38870453 -0.36019303 0.00000000 0.00000000
|
||
20 0.48719694 -0.72607760 0.51212124 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00350881 -0.01043899
|
||
23 0.48719694 -0.72607760 0.51212124 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01043899 0.00350881
|
||
25 0.43460578 -0.63862951 0.56386581 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -1.13747811 3.38408599
|
||
27 0.00000000 0.00000000 0.00000000 -1.51340926 -0.50869568
|
||
28 -1.21321201 -0.19717927 0.99921193 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.50869568 1.51340926
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.50734835 1.50940087
|
||
32 0.00000000 0.00000000 0.00000000 -3.38408599 -1.13747811
|
||
33 -1.21321201 -0.19717927 0.99921193 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.50940087 -0.50734835
|
||
35 -2.76169605 -0.41048477 2.26734164 0.00000000 0.00000000
|
||
36 7.08338594 10.17370803 7.99823866 0.00000000 0.00000000
|
||
37 -1.67461568 -2.16200419 -1.79330263 0.00000000 0.00000000
|
||
38 -4.64236317 -6.91833939 -5.31142911 0.00000000 0.00000000
|
||
39 -1.89917227 -2.60041954 -2.13044655 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.30296268 0.90133757
|
||
41 0.00000000 0.00000000 0.00000000 -0.90133757 -0.30296268
|
||
42 0.75175789 -0.12459230 -0.58662746 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 2.02232832 -6.01658429
|
||
44 0.00000000 0.00000000 0.00000000 6.01658429 2.02232832
|
||
45 -4.93145707 0.75678595 4.00367544 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.14431175 0.42933869
|
||
47 0.00000000 0.00000000 0.00000000 -0.42933869 -0.14431175
|
||
48 0.36254258 -0.01844601 -0.29823800 0.00000000 0.00000000
|
||
49 -0.28857627 -0.45995512 -0.30579892 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00222766 -0.00662745
|
||
52 -0.28857627 -0.45995512 -0.30579892 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00662745 0.00222766
|
||
54 -0.18166052 -0.38870842 -0.36018851 0.00000000 0.00000000
|
||
55 0.48719804 0.72608278 0.51211286 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00350879 0.01043893
|
||
58 0.48719804 0.72608278 0.51211286 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01043893 -0.00350879
|
||
60 0.43460678 0.63863537 0.56385842 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.13748132 3.38409552
|
||
62 0.00000000 0.00000000 0.00000000 -1.51341352 -0.50869711
|
||
63 1.21321230 -0.19719264 -0.99921002 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.50869711 1.51341352
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.50734979 1.50940516
|
||
67 0.00000000 0.00000000 0.00000000 -3.38409552 -1.13748132
|
||
68 1.21321230 -0.19719264 -0.99921002 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -1.50940516 -0.50734979
|
||
70 2.76169670 -0.41051512 -2.26733771 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.77122087 53.83873140 -55.12503692
|
||
2 0.00000000 0.00000000 0.10221488 -26.11342715 26.59204195
|
||
3 0.00000000 0.00000000 0.44114045 -31.70005247 32.76778138
|
||
4 0.00000000 0.00000000 0.35428403 -15.20146431 15.34822529
|
||
5 0.15656913 -1.01234385 0.00000000 0.00000000 0.00000000
|
||
6 -1.01234385 -0.15656913 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.27045645 -0.00689406 0.06840410
|
||
8 -1.00956767 6.52765743 0.00000000 0.00000000 0.00000000
|
||
9 6.52765743 1.00956767 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.43312973 -0.00904833 -0.28569351
|
||
11 0.07968079 -0.51519964 0.00000000 0.00000000 0.00000000
|
||
12 -0.51519964 -0.07968079 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.71074452 0.01854141 0.10116704
|
||
14 0.00000000 0.00000000 0.05223364 3.48514338 -3.54943966
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00302403 0.01955278 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.05223364 3.48514338 -3.54943966
|
||
18 0.01955278 0.00302403 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.10775019 3.50559533 -3.56203559
|
||
20 0.00000000 0.00000000 -0.03258151 3.25621250 -3.40049010
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00342085 -0.02211850 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.03258151 3.25621250 -3.40049010
|
||
24 -0.02211850 -0.00342085 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.04053569 3.27152775 -3.32570973
|
||
26 0.56192078 -3.63326448 0.00000000 0.00000000 0.00000000
|
||
27 -1.62484527 -0.25129861 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.82688576 0.02094180 0.06699938
|
||
29 0.25129861 -1.62484527 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.25253693 -1.63285199 0.00000000 0.00000000 0.00000000
|
||
32 -3.63326448 -0.56192078 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.82688576 0.02094180 0.06699938
|
||
34 -1.63285199 -0.25253693 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.03615735 0.01899668 0.14225113
|
||
36 0.00000000 0.00000000 0.77122028 53.83873759 55.12503088
|
||
37 0.00000000 0.00000000 -0.10221474 -26.11343013 -26.59203902
|
||
38 0.00000000 0.00000000 -0.44114009 -31.70005615 -32.76777783
|
||
39 0.00000000 0.00000000 -0.35428387 -15.20146603 -15.34822358
|
||
40 -0.15656873 1.01234131 0.00000000 0.00000000 0.00000000
|
||
41 1.01234131 0.15656873 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.27045612 0.00689407 0.06840410
|
||
43 1.00956504 -6.52764040 0.00000000 0.00000000 0.00000000
|
||
44 -6.52764040 -1.00956504 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.43312748 0.00904831 -0.28569350
|
||
46 -0.07968060 0.51519843 0.00000000 0.00000000 0.00000000
|
||
47 0.51519843 0.07968060 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.71074436 -0.01854140 0.10116704
|
||
49 0.00000000 0.00000000 -0.05223361 3.48514378 3.54943927
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00302404 0.01955279 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.05223361 3.48514378 3.54943927
|
||
53 0.01955279 0.00302404 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.10775020 3.50559573 3.56203520
|
||
55 0.00000000 0.00000000 0.03258147 3.25621288 3.40048974
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00342085 -0.02211852 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.03258147 3.25621288 3.40048974
|
||
59 -0.02211852 -0.00342085 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.04053567 3.27152813 3.32570936
|
||
61 -0.56191930 3.63325489 0.00000000 0.00000000 0.00000000
|
||
62 1.62484098 0.25129795 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.82688520 -0.02094180 0.06699938
|
||
64 -0.25129795 1.62484098 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.25253627 1.63284771 0.00000000 0.00000000 0.00000000
|
||
67 3.63325489 0.56191930 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.82688520 -0.02094180 0.06699938
|
||
69 1.63284771 0.25253627 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.03615608 -0.01899667 0.14225112
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.50191302 0.54767926 0.05628792 -0.07933548 0.00000000
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56 0.42174092 -0.01435061 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.31170015 -0.32387318 0.00000000
|
||
58 -0.01242799 -0.36523835 0.00000000 0.00000000 -0.39254979
|
||
59 0.00000000 0.00000000 0.32387318 -0.31170015 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.49957778
|
||
61 0.00000000 0.00000000 0.07704399 0.08005283 0.00000000
|
||
62 0.00000000 0.00000000 -0.03580072 0.03445512 0.00000000
|
||
63 -0.00007934 -0.00233179 0.00000000 0.00000000 -0.19889699
|
||
64 0.00000000 0.00000000 0.03445512 0.03580072 0.00000000
|
||
65 -0.00269252 0.00009162 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.05578429 0.05796287 0.00000000
|
||
67 0.00000000 0.00000000 -0.08005283 0.07704399 0.00000000
|
||
68 0.00007934 0.00233179 0.00000000 0.00000000 -0.19889699
|
||
69 0.00000000 0.00000000 -0.05796287 0.05578429 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.66507371
|
||
61 62 63 64 65
|
||
1 -5.93195496 10.15473209 0.00000002 0.00000009 8.87269894
|
||
2 1.41291297 -2.15400283 -0.00000000 -0.00000002 -1.99675003
|
||
3 3.87053589 -6.88981752 -0.00000001 -0.00000006 -5.87133532
|
||
4 1.59369051 -2.59755558 -0.00000000 -0.00000002 -2.36721631
|
||
5 0.00000000 0.00000000 -0.29664516 -0.88982527 0.00000001
|
||
6 0.00000000 0.00000000 -0.88982527 0.29664516 -0.00000000
|
||
7 0.81278308 0.13467256 0.00000000 0.00000000 0.47295652
|
||
8 0.00000000 -0.00000000 1.99526227 5.98504550 -0.00000007
|
||
9 0.00000000 0.00000000 5.98504550 -1.99526227 0.00000001
|
||
10 -5.39320236 -0.82014677 -0.00000001 -0.00000003 -3.28075187
|
||
11 0.00000000 0.00000000 -0.14219013 -0.42651756 0.00000000
|
||
12 0.00000000 0.00000000 -0.42651756 0.14219013 -0.00000000
|
||
13 0.39648912 0.02518675 0.00000000 0.00000000 0.24465942
|
||
14 0.24477810 -0.46002065 -0.00000000 -0.00000000 -0.34290874
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00220799 -0.00662315 0.00000000
|
||
17 0.24477810 -0.46002065 -0.00000000 -0.00000000 -0.34290874
|
||
18 0.00000000 0.00000000 -0.00662315 0.00220799 0.00000000
|
||
19 0.13270610 -0.38987758 -0.00000000 -0.00000000 -0.38233790
|
||
20 -0.40939982 0.71782079 0.00000000 0.00000001 0.56730928
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00345948 0.01037715 -0.00000000
|
||
23 -0.40939982 0.71782079 0.00000000 0.00000001 0.56730928
|
||
24 0.00000000 0.00000000 0.01037715 -0.00345948 0.00000000
|
||
25 -0.35103979 0.63187132 0.00000000 0.00000001 0.61121780
|
||
26 0.00000000 0.00000000 -1.12295180 -3.36843819 0.00000004
|
||
27 0.00000000 0.00000000 -1.50641136 0.50219931 -0.00000000
|
||
28 1.32966372 0.21267255 0.00000000 0.00000001 0.82166034
|
||
29 0.00000000 0.00000000 -0.50219931 -1.50641136 0.00000002
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.50087430 -1.50243682 0.00000002
|
||
32 0.00000000 0.00000000 -3.36843819 1.12295180 -0.00000000
|
||
33 1.32966372 0.21267255 0.00000000 0.00000001 0.82166034
|
||
34 0.00000000 0.00000000 -1.50243682 0.50087430 -0.00000000
|
||
35 3.02552671 0.44517613 0.00000000 0.00000002 1.86330233
|
||
36 -5.93196896 -10.15523202 0.00000002 0.00000009 8.87211744
|
||
37 1.41291594 2.15411523 -0.00000000 -0.00000002 -1.99662667
|
||
38 3.87054537 6.89014844 -0.00000001 -0.00000006 -5.87094082
|
||
39 1.59369415 2.59768894 -0.00000000 -0.00000002 -2.36706754
|
||
40 0.00000000 0.00000000 -0.29664626 -0.88982856 0.00000001
|
||
41 0.00000000 0.00000000 -0.88982856 0.29664626 -0.00000000
|
||
42 -0.81278346 0.13470073 -0.00000000 -0.00000000 -0.47294906
|
||
43 0.00000000 -0.00000000 1.99526935 5.98506673 -0.00000007
|
||
44 0.00000000 0.00000000 5.98506673 -1.99526935 0.00000001
|
||
45 5.39320450 -0.82034181 0.00000001 0.00000003 3.28070624
|
||
46 0.00000000 0.00000000 -0.14219069 -0.42651923 0.00000000
|
||
47 0.00000000 0.00000000 -0.42651923 0.14219069 -0.00000000
|
||
48 -0.39648939 0.02520128 -0.00000000 -0.00000000 -0.24465810
|
||
49 0.24477872 0.46003995 -0.00000000 -0.00000000 -0.34288241
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00220797 0.00662309 0.00000000
|
||
52 0.24477872 0.46003995 -0.00000000 -0.00000000 -0.34288241
|
||
53 0.00000000 0.00000000 0.00662309 -0.00220797 0.00000000
|
||
54 0.13270669 0.38989929 -0.00000000 -0.00000000 -0.38231555
|
||
55 -0.40940080 -0.71785273 0.00000000 0.00000001 0.56726819
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00345945 -0.01037708 0.00000000
|
||
58 -0.40940080 -0.71785273 0.00000000 0.00000001 0.56726819
|
||
59 0.00000000 0.00000000 -0.01037708 0.00345945 0.00000000
|
||
60 -0.35104068 -0.63190585 0.00000000 0.00000001 0.61118161
|
||
61 0.00000000 0.00000000 -1.12295574 -3.36845001 0.00000004
|
||
62 0.00000000 0.00000000 -1.50641664 0.50220108 -0.00000000
|
||
63 -1.32966423 0.21272136 -0.00000000 -0.00000001 -0.82164849
|
||
64 0.00000000 0.00000000 -0.50220108 -1.50641664 0.00000002
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.50087608 -1.50244213 0.00000002
|
||
67 0.00000000 0.00000000 -3.36845001 1.12295574 -0.00000000
|
||
68 -1.32966423 0.21272136 -0.00000000 -0.00000001 -0.82164849
|
||
69 0.00000000 0.00000000 -1.50244213 0.50087608 -0.00000000
|
||
70 -3.02552786 0.44528685 -0.00000000 -0.00000002 -1.86327756
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.86205623 53.84059853 -55.12704448
|
||
2 0.00000000 0.00000000 0.12078558 -26.11364422 26.59229777
|
||
3 0.00000000 0.00000000 0.50194930 -31.70042737 32.76827259
|
||
4 0.00000000 0.00000000 0.37658608 -15.20212259 15.34894373
|
||
5 -0.15958199 0.99829754 0.00000000 0.00000000 0.00000000
|
||
6 0.99829754 0.15958199 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.25482082 -0.00697644 0.06846061
|
||
8 1.03630888 -6.48284064 0.00000000 0.00000000 0.00000000
|
||
9 -6.48284064 -1.03630888 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.38244494 -0.00880926 -0.28595447
|
||
11 -0.08167710 0.51094767 0.00000000 0.00000000 0.00000000
|
||
12 0.51094767 0.08167710 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.70526505 0.01850567 0.10120170
|
||
14 0.00000000 0.00000000 0.05649966 3.48504255 -3.54933499
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00308410 -0.01929321 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.05649966 3.48504255 -3.54933499
|
||
18 -0.01929321 -0.00308410 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.11151794 3.50550522 -3.56192331
|
||
20 0.00000000 0.00000000 -0.03840512 3.25597532 -3.40026605
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00349125 0.02184021 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.03840512 3.25597532 -3.40026605
|
||
24 0.02184021 0.00349125 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.04591028 3.27128537 -3.32550815
|
||
26 -0.57716807 3.61059210 0.00000000 0.00000000 0.00000000
|
||
27 1.61470588 0.25811741 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.81540215 0.02089245 0.06705821
|
||
29 -0.25811741 1.61470588 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.25938259 1.62262048 0.00000000 0.00000000 0.00000000
|
||
32 3.61059210 0.57716807 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.81540215 0.02089245 0.06705821
|
||
34 1.62262048 0.25938259 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.01106687 0.01889625 0.14237879
|
||
36 0.00000000 0.00000000 0.86205525 53.84060508 55.12703808
|
||
37 0.00000000 0.00000000 -0.12078534 -26.11364738 -26.59229467
|
||
38 0.00000000 0.00000000 -0.50194869 -31.70043126 -32.76826882
|
||
39 0.00000000 0.00000000 -0.37658581 -15.20212442 -15.34894192
|
||
40 0.15958149 -0.99829443 0.00000000 0.00000000 0.00000000
|
||
41 -0.99829443 -0.15958149 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.25482041 0.00697645 0.06846061
|
||
43 -1.03630551 6.48281958 0.00000000 0.00000000 0.00000000
|
||
44 6.48281958 1.03630551 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.38244215 0.00880924 -0.28595446
|
||
46 0.08167686 -0.51094617 0.00000000 0.00000000 0.00000000
|
||
47 -0.51094617 -0.08167686 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.70526485 -0.01850566 0.10120170
|
||
49 0.00000000 0.00000000 -0.05649961 3.48504297 3.54933458
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00308410 -0.01929323 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.05649961 3.48504297 3.54933458
|
||
53 -0.01929323 -0.00308410 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11151794 3.50550564 3.56192289
|
||
55 0.00000000 0.00000000 0.03840505 3.25597572 3.40026567
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00349125 0.02184024 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.03840505 3.25597572 3.40026567
|
||
59 0.02184024 0.00349125 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.04591025 3.27128576 3.32550777
|
||
61 0.57716618 -3.61058024 0.00000000 0.00000000 0.00000000
|
||
62 -1.61470057 -0.25811656 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.81540146 -0.02089244 0.06705821
|
||
64 0.25811656 -1.61470057 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.25938175 -1.62261519 0.00000000 0.00000000 0.00000000
|
||
67 -3.61058024 -0.57716618 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.81540146 -0.02089244 0.06705821
|
||
69 -1.62261519 -0.25938175 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.01106530 -0.01889624 0.14237879
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.54329161
|
||
2 -0.45877941
|
||
3 0.24293451
|
||
4 0.25837138
|
||
5 0.42293350
|
||
6 0.42293350
|
||
7 0.43266899
|
||
8 0.54353919
|
||
9 0.54353919
|
||
10 0.77593751
|
||
11 1.09648029
|
||
12 1.17509753
|
||
13 1.79134204
|
||
14 1.79558806
|
||
15 1.79558806
|
||
16 1.84581938
|
||
17 1.84581938
|
||
18 1.92228484
|
||
19 1.98383768
|
||
20 1.98383768
|
||
21 2.03187838
|
||
22 2.05442939
|
||
23 2.05442939
|
||
24 2.08183507
|
||
25 2.08183507
|
||
26 2.22587408
|
||
27 2.22587408
|
||
28 2.70557519
|
||
29 3.08081271
|
||
30 3.09145836
|
||
31 4.32745240
|
||
32 4.41349006
|
||
33 4.41349006
|
||
34 4.47286591
|
||
35 4.47286591
|
||
36 4.73087380
|
||
37 6.03329903
|
||
38 6.04383812
|
||
39 6.04383812
|
||
40 6.05391468
|
||
41 6.05391468
|
||
42 6.05643610
|
||
43 6.05643610
|
||
44 6.05663219
|
||
45 6.05663219
|
||
46 6.05801518
|
||
47 6.05801518
|
||
48 6.07730707
|
||
49 6.07730707
|
||
50 6.14928207
|
||
51 8.03639559
|
||
52 8.05733391
|
||
53 8.05733391
|
||
54 8.11438850
|
||
55 8.11438850
|
||
56 8.13291333
|
||
57 8.13291333
|
||
58 8.22436153
|
||
59 8.22436153
|
||
60 8.60506435
|
||
61 9.61299763
|
||
62 9.66820119
|
||
63 9.67685834
|
||
64 9.68920773
|
||
65 9.68920773
|
||
66 9.72805562
|
||
67 9.72805562
|
||
68 9.91187762
|
||
69 22.21805667
|
||
70 22.96826522
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.01854932
|
||
2 0.09746834
|
||
3 0.33881203
|
||
4 0.37161571
|
||
5 0.49016231
|
||
6 0.49016231
|
||
7 0.52670933
|
||
8 0.61138453
|
||
9 0.61138453
|
||
10 0.83886005
|
||
11 1.20360137
|
||
12 1.26212821
|
||
13 1.84145770
|
||
14 1.86668268
|
||
15 1.86668268
|
||
16 1.91368806
|
||
17 1.91368806
|
||
18 1.99418849
|
||
19 2.03079472
|
||
20 2.03079472
|
||
21 2.09257838
|
||
22 2.09984355
|
||
23 2.09984355
|
||
24 2.12707347
|
||
25 2.12707347
|
||
26 2.27108272
|
||
27 2.27108272
|
||
28 2.74870688
|
||
29 3.15655961
|
||
30 3.16633060
|
||
31 4.37709822
|
||
32 4.46276908
|
||
33 4.46276908
|
||
34 4.52149441
|
||
35 4.52149441
|
||
36 4.77777553
|
||
37 6.06602444
|
||
38 6.07635422
|
||
39 6.07635422
|
||
40 6.08618262
|
||
41 6.08618262
|
||
42 6.08863646
|
||
43 6.08863646
|
||
44 6.08882735
|
||
45 6.08882735
|
||
46 6.09018180
|
||
47 6.09018180
|
||
48 6.10933710
|
||
49 6.10933710
|
||
50 6.18140021
|
||
51 8.08214722
|
||
52 8.10286475
|
||
53 8.10286475
|
||
54 8.15943887
|
||
55 8.15943887
|
||
56 8.17780696
|
||
57 8.17780696
|
||
58 8.26861597
|
||
59 8.26861597
|
||
60 8.64681237
|
||
61 9.66427408
|
||
62 9.73082246
|
||
63 9.73326482
|
||
64 9.73326482
|
||
65 9.73327846
|
||
66 9.77169245
|
||
67 9.77169245
|
||
68 9.95402883
|
||
69 22.23046496
|
||
70 22.98079341
|
||
|
||
Total CPU time for UHF = 1.296 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.986 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 | 0.718457 | 19.550200 |
|
||
| 2 | 0.734922 | 19.998250 |
|
||
| 3 | 0.816471 | 22.217319 |
|
||
| 4 | 0.823865 | 22.418514 |
|
||
| 5 | 0.903901 | 24.596398 |
|
||
| 6 | 0.903901 | 24.596398 |
|
||
| 7 | 0.929405 | 25.290405 |
|
||
| 8 | 0.982100 | 26.724316 |
|
||
| 9 | 0.982100 | 26.724316 |
|
||
| 10 | 1.018954 | 27.727148 |
|
||
| 11 | 1.061885 | 28.895356 |
|
||
| 12 | 1.061885 | 28.895356 |
|
||
| 13 | 1.118412 | 30.433537 |
|
||
| 14 | 1.118412 | 30.433537 |
|
||
| 15 | 1.273284 | 34.647821 |
|
||
| 16 | 1.345784 | 36.620635 |
|
||
| 17 | 1.593822 | 43.370097 |
|
||
| 18 | 1.639234 | 44.605834 |
|
||
| 19 | 1.712398 | 46.596727 |
|
||
| 20 | 1.760088 | 47.894436 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.783718 0.504753| 0.115526 -0.859108| 0.961137 0.980224| -14.672682 -0.337366|
|
||
| 2| -12.484024 2.652249| 0.003171 -0.784093| 0.964650 0.981619| -12.480965 1.882568|
|
||
| 3| 6.610585 9.219545| -0.155612 -0.858283| 0.994256 0.973824| 6.455866 8.383728|
|
||
| 4| 7.030643 10.112179| -0.136395 -1.086568| 0.994817 0.966557| 6.894956 9.061949|
|
||
| 5| 11.508607 13.337996| -0.318500 -0.599922| 0.989544 0.978772| 11.193437 12.750809|
|
||
| 6| 11.508607 13.337996| -0.318500 -0.599922| 0.989544 0.978772| 11.193437 12.750809|
|
||
| 7| 11.773523 14.332491| -0.423362 -0.818869| 0.986258 0.970908| 11.355978 13.537445|
|
||
| 8| 14.790455 16.636621| -0.350125 -0.662666| 0.988631 0.972688| 14.444310 15.992053|
|
||
| 9| 14.790455 16.636621| -0.350125 -0.662666| 0.988631 0.972688| 14.444310 15.992053|
|
||
| 10| 21.114335 22.826545| -0.482530 -1.071076| 0.980955 0.288038| 20.640995 22.518034|
|
||
| 11| 29.836749 32.751661| -0.325951 1.141106| 0.420357 0.099898| 29.699733 32.865656|
|
||
| 12| 31.976033 34.344258| -0.214405 -1.440274| 0.275186 0.209400| 31.917031 34.042665|
|
||
| 13| 48.744900 50.108616| -0.210948 -0.093082| 0.833412 0.691677| 48.569093 50.044234|
|
||
| 14| 48.860440 50.795023| -0.753611 -0.907704| 0.932092 0.914996| 48.158005 49.964477|
|
||
| 15| 48.860440 50.795023| -0.753611 -0.907704| 0.932092 0.914996| 48.158005 49.964477|
|
||
| 16| 50.227304 52.074104| -0.337237 -0.529528| 0.364279 0.432901| 50.104455 51.844871|
|
||
| 17| 50.227304 52.074104| -0.337237 -0.529528| 0.364279 0.432901| 50.104455 51.844871|
|
||
| 18| 52.308035 54.264633| -1.134428 -1.376663| 0.779309 0.730780| 51.423965 53.258595|
|
||
| 19| 53.982973 55.260739| -0.175462 -0.220054| 0.836971 0.791234| 53.836117 55.086624|
|
||
| 20| 53.982973 55.260739| -0.175462 -0.220054| 0.836971 0.791234| 53.836117 55.086624|
|
||
| 21| 55.290227 56.941958| -0.882976 -0.937967| 0.777164 0.834570| 54.604010 56.159158|
|
||
| 22| 55.903871 57.139653| -0.557409 -0.656429| 0.952094 0.946995| 55.373165 56.518019|
|
||
| 23| 55.903871 57.139653| -0.557409 -0.656429| 0.952094 0.946995| 55.373165 56.518019|
|
||
| 24| 56.649618 57.880617| -0.582615 -0.684215| 0.950873 0.945517| 56.095625 57.233681|
|
||
| 25| 56.649618 57.880617| -0.582615 -0.684215| 0.950873 0.945517| 56.095625 57.233681|
|
||
| 26| 60.569119 61.799309| -1.256618 -1.040564| 0.387541 0.751831| 60.082127 61.016980|
|
||
| 27| 60.569119 61.799309| -1.256618 -1.040564| 0.387541 0.751831| 60.082127 61.016980|
|
||
| 28| 73.622451 74.796124| -1.473137 -2.070986| 0.154225 0.379142| 73.395256 74.010925|
|
||
| 29| 83.833184 85.894362| 0.749942 0.221154| 0.385752 0.553870| 84.122475 86.016852|
|
||
| 30| 84.122867 86.160244| -0.151082 0.039771| 0.450587 0.503722| 84.054791 86.180278|
|
||
| 31| 117.755978 119.106909| -1.156882 -1.071239| 0.480282 0.575319| 117.200349 118.490605|
|
||
| 32| 120.097182 121.438132| -0.593883 -0.628001| 0.869399 0.833248| 119.580861 120.914852|
|
||
| 33| 120.097182 121.438132| -0.593883 -0.628001| 0.869399 0.833248| 119.580861 120.914852|
|
||
| 34| 121.712881 123.036130| -0.705773 -0.706688| 0.820937 0.623297| 121.133486 122.595653|
|
||
| 35| 121.712881 123.036130| -0.705773 -0.706688| 0.820937 0.623297| 121.133486 122.595653|
|
||
| 36| 128.733633 130.009894| -1.021317 -1.201726| 0.906965 0.843318| 127.807335 128.996457|
|
||
| 37| 164.174429 165.064933| -0.593622 -0.659660| 0.917551 0.795555| 163.629750 164.540137|
|
||
| 38| 164.461212 165.346020| -0.735356 -0.769096| 0.938640 0.951299| 163.770978 164.614380|
|
||
| 39| 164.461212 165.346020| -0.735356 -0.769096| 0.938640 0.951299| 163.770978 164.614380|
|
||
| 40| 164.735409 165.613465| -0.782715 -0.821914| 0.959141 0.956927| 163.984676 164.826953|
|
||
| 41| 164.735409 165.613465| -0.782715 -0.821914| 0.959141 0.956927| 163.984676 164.826953|
|
||
| 42| 164.804021 165.680237| -0.781222 -0.820927| 0.959878 0.957658| 164.054143 164.894070|
|
||
| 43| 164.804021 165.680237| -0.781222 -0.820927| 0.959878 0.957658| 164.054143 164.894070|
|
||
| 44| 164.809356 165.685431| -0.781184 -0.820878| 0.959856 0.957637| 164.059532 164.899328|
|
||
| 45| 164.809356 165.685431| -0.781184 -0.820878| 0.959856 0.957637| 164.059532 164.899328|
|
||
| 46| 164.846990 165.722288| -0.787201 -0.826303| 0.958764 0.956550| 164.092249 164.931888|
|
||
| 47| 164.846990 165.722288| -0.787201 -0.826303| 0.958764 0.956550| 164.092249 164.931888|
|
||
| 48| 165.371949 166.243530| -0.778742 -0.814948| 0.953044 0.950197| 164.629773 165.469169|
|
||
| 49| 165.371949 166.243530| -0.778742 -0.814948| 0.953044 0.950197| 164.629773 165.469169|
|
||
| 50| 167.330488 168.204467| -0.824650 -0.851691| 0.934875 0.920760| 166.559543 167.420264|
|
||
| 51| 218.681463 219.926428| -1.552652 -1.627475| 0.846613 0.841855| 217.366967 218.556330|
|
||
| 52| 219.251223 220.490181| -1.925664 -2.009225| 0.887439 0.881036| 217.542314 218.719981|
|
||
| 53| 219.251223 220.490181| -1.925664 -2.009225| 0.887439 0.881036| 217.542314 218.719981|
|
||
| 54| 220.803758 222.029641| -2.182595 -2.278932| 0.870071 0.863175| 218.904745 220.062523|
|
||
| 55| 220.803758 222.029641| -2.182595 -2.278932| 0.870071 0.863175| 218.904745 220.062523|
|
||
| 56| 221.307844 222.529462| -2.249238 -2.349422| 0.861779 0.854076| 219.369498 220.522878|
|
||
| 57| 221.307844 222.529462| -2.249238 -2.349422| 0.861779 0.854076| 219.369498 220.522878|
|
||
| 58| 223.796276 225.000501| -2.582545 -2.713158| 0.796574 0.778275| 221.739087 222.888916|
|
||
| 59| 223.796276 225.000501| -2.582545 -2.713158| 0.796574 0.778275| 221.739087 222.888916|
|
||
| 60| 234.155728 235.291749| -1.068175 -1.489983| 0.302424 0.321953| 233.832686 234.812045|
|
||
| 61| 261.582989 262.978293| -1.959799 -1.906187| 0.864632 0.876765| 259.888484 261.307015|
|
||
| 62| 263.085155 264.789166| -2.740135 -2.900427| 0.847507 0.860944| 260.762870 262.292061|
|
||
| 63| 263.320728 264.855626| -2.277936 -1.750861| 0.867092 0.899402| 261.345547 263.280897|
|
||
| 64| 263.656772 264.855626| -1.680584 -1.750861| 0.906544 0.899402| 262.133248 263.280897|
|
||
| 65| 263.656772 264.855997| -1.680584 -2.574617| 0.906544 0.842996| 262.133248 262.685605|
|
||
| 66| 264.713877 265.901295| -1.695991 -1.783401| 0.839483 0.878867| 263.290122 264.333924|
|
||
| 67| 264.713877 265.901295| -1.695991 -1.783401| 0.839483 0.878867| 263.290122 264.333924|
|
||
| 68| 269.715928 270.862921| -1.885782 -1.973094| 0.843909 0.836011| 268.124500 269.213392|
|
||
| 69| 604.584117 604.921763| -0.810738 -0.813463| 0.974321 0.974117| 603.794197 604.129355|
|
||
| 70| 624.998331 625.339241| -1.031301 -1.051078| 0.287137 0.287551| 624.702207 625.037002|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.337366 eV
|
||
UG0W0 HOMO-LUMO gap : -0.337366 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.022702 au
|
||
RPA@UG0W0 correlation energy: -0.028808 au
|
||
GM@UG0W0 total energy : -1.049034 au
|
||
GM@UG0W0 correlation energy: -0.055140 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.005944 | 0.161736 |
|
||
| 2 | 0.024722 | 0.672717 |
|
||
| 3 | 0.302261 | 8.224943 |
|
||
| 4 | 0.325579 | 8.859464 |
|
||
| 5 | 0.443560 | 12.069879 |
|
||
| 6 | 0.449070 | 12.219823 |
|
||
| 7 | 0.563546 | 15.334868 |
|
||
| 8 | 0.563546 | 15.334868 |
|
||
| 9 | 0.598553 | 16.287444 |
|
||
| 10 | 0.598553 | 16.287444 |
|
||
| 11 | 0.606470 | 16.502888 |
|
||
| 12 | 0.616730 | 16.782079 |
|
||
| 13 | 0.637072 | 17.335615 |
|
||
| 14 | 0.676661 | 18.412875 |
|
||
| 15 | 0.808061 | 21.988471 |
|
||
| 16 | 0.808061 | 21.988471 |
|
||
| 17 | 0.848870 | 23.098935 |
|
||
| 18 | 0.848870 | 23.098935 |
|
||
| 19 | 0.986955 | 26.856417 |
|
||
| 20 | 1.058746 | 28.809947 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.161736 eV f = 0.0000 <S**2> = 0.0070
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.438393
|
||
1A -> 4B = -0.247789
|
||
2A -> 1B = 0.814245
|
||
2A -> 3B = 0.268297
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.672717 eV f = 0.0000 <S**2> = 1.9964
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.667262
|
||
1A -> 3B = 0.244495
|
||
2A -> 2B = 0.619600
|
||
2A -> 4B = -0.315639
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.224943 eV f = 0.0000 <S**2> = 0.1672
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.681977
|
||
1A -> 7B = 0.145028
|
||
2A -> 2B = 0.704963
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.859464 eV f = 0.0000 <S**2> = 0.1989
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.767090
|
||
1A -> 4B = -0.244548
|
||
2A -> 1B = -0.547764
|
||
2A -> 3B = 0.119578
|
||
2A -> 7B = 0.184196
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.069879 eV f = 0.0000 <S**2> = 0.9661
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.369379
|
||
1A -> 4B = 0.388464
|
||
2A -> 1B = 0.189470
|
||
2A -> 3B = -0.807035
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.219823 eV f = 0.0000 <S**2> = 0.9911
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.278841
|
||
1A -> 3B = -0.529399
|
||
2A -> 2B = 0.297892
|
||
2A -> 4B = 0.729656
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.334868 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.389229
|
||
2A -> 5B = 0.245106
|
||
2A -> 6B = -0.885505
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.334868 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.389229
|
||
2A -> 5B = -0.885505
|
||
2A -> 6B = -0.245106
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.287444 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.737969
|
||
1A -> 6B = 0.242890
|
||
2A -> 8B = -0.623986
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.287444 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.242890
|
||
1A -> 6B = 0.737969
|
||
2A -> 9B = -0.623986
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.502888 eV f = 0.0000 <S**2> = 0.9828
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.263953
|
||
1A -> 4B = -0.248854
|
||
1A -> 10B = 0.174958
|
||
2A -> 3B = -0.120156
|
||
2A -> 7B = 0.903250
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.782079 eV f = 0.0000 <S**2> = 0.9431
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.105297
|
||
1A -> 3B = -0.765589
|
||
1A -> 7B = 0.273981
|
||
2A -> 2B = -0.121803
|
||
2A -> 4B = -0.555061
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.335615 eV f = 0.0000 <S**2> = 0.8609
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.112794
|
||
1A -> 4B = -0.801760
|
||
1A -> 10B = -0.121914
|
||
2A -> 3B = -0.488849
|
||
2A -> 7B = -0.297199
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.412875 eV f = 0.0000 <S**2> = 0.9165
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.238183
|
||
1A -> 7B = 0.897604
|
||
2A -> 2B = -0.122577
|
||
2A -> 4B = 0.179199
|
||
2A -> 10B = 0.290166
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.988471 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.595606
|
||
1A -> 6B = -0.198861
|
||
2A -> 8B = -0.775358
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.988471 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.198861
|
||
1A -> 6B = -0.595606
|
||
2A -> 9B = -0.775358
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.098935 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.916954
|
||
2A -> 5B = 0.374154
|
||
2A -> 6B = 0.117864
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.098935 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.916954
|
||
2A -> 5B = 0.117864
|
||
2A -> 6B = -0.374154
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 26.856417 eV f = 0.0000 <S**2> = 0.9984
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.289725
|
||
1A -> 11B = -0.112526
|
||
2A -> 10B = -0.943469
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 28.809947 eV f = 0.0000 <S**2> = 0.9984
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.959077
|
||
2A -> 7B = 0.199016
|
||
2A -> 11B = -0.153233
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9938939615
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.552 seconds
|
||
|
||
Total CPU time for QuAcK = 18.008 seconds
|
||
|