2689 lines
197 KiB
Plaintext
2689 lines
197 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 3.538950 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 1.0393493690
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------------------
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Nuclear repulsion energy = 0.9621403830
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
|
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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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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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|
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Total CPU time for reading integrals = 1.146 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 | -0.5883286237 | -0.7543209532 | 1.000000 |
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| 2 | -0.6270663058 | -0.6733278278 | 0.015552 |
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||
| 3 | -0.6318945581 | -0.6499025949 | 0.007903 |
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||
| 4 | -0.6328880821 | -0.6420261198 | 0.005379 |
|
||
| 5 | -0.6331545310 | -0.6389483230 | 0.003233 |
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||
| 6 | -0.6332424462 | -0.6376066435 | 0.002017 |
|
||
| 7 | -0.6332793697 | -0.6369822243 | 0.001346 |
|
||
| 8 | -0.6332986985 | -0.6366812885 | 0.000997 |
|
||
| 9 | -0.6333103135 | -0.6365336829 | 0.000769 |
|
||
| 10 | -0.6333177653 | -0.6364606627 | 0.000617 |
|
||
| 11 | -0.6333226754 | -0.6364243947 | 0.000499 |
|
||
| 12 | -0.6333259438 | -0.6364063503 | 0.000406 |
|
||
| 13 | -0.6333281276 | -0.6363973682 | 0.000331 |
|
||
| 14 | -0.6333295886 | -0.6363928981 | 0.000270 |
|
||
| 15 | -0.6333305666 | -0.6363906752 | 0.000221 |
|
||
| 16 | -0.6333312213 | -0.6363895711 | 0.000180 |
|
||
| 17 | -0.6333316597 | -0.6363890237 | 0.000148 |
|
||
| 18 | -0.6333319531 | -0.6363887530 | 0.000121 |
|
||
| 19 | -0.6333321496 | -0.6363886196 | 0.000099 |
|
||
| 20 | -0.6333322812 | -0.6363885541 | 0.000081 |
|
||
| 21 | -0.6333323693 | -0.6363885222 | 0.000066 |
|
||
| 22 | -0.6333324283 | -0.6363885068 | 0.000054 |
|
||
| 23 | -0.6333324677 | -0.6363884994 | 0.000044 |
|
||
| 24 | -0.6333324942 | -0.6363884960 | 0.000036 |
|
||
| 25 | -0.6333325119 | -0.6363884945 | 0.000030 |
|
||
| 26 | -0.6333325237 | -0.6363884938 | 0.000024 |
|
||
| 27 | -0.6333325317 | -0.6363884935 | 0.000020 |
|
||
| 28 | -0.6333325370 | -0.6363884934 | 0.000016 |
|
||
| 29 | -0.6333325405 | -0.6363884934 | 0.000013 |
|
||
| 30 | -0.6333325429 | -0.6363884935 | 0.000011 |
|
||
| 31 | -0.6333325445 | -0.6363884935 | 0.000009 |
|
||
| 32 | -0.6333325456 | -0.6363884935 | 0.000007 |
|
||
| 33 | -0.6333325463 | -0.6363884935 | 0.000006 |
|
||
| 34 | -0.6333325468 | -0.6363884935 | 0.000005 |
|
||
| 35 | -0.6333325471 | -0.6363884935 | 0.000004 |
|
||
| 36 | -0.6333325473 | -0.6363884935 | 0.000003 |
|
||
| 37 | -0.6333325474 | -0.6363884935 | 0.000003 |
|
||
| 38 | -0.6333325475 | -0.6363884935 | 0.000002 |
|
||
| 39 | -0.6333325476 | -0.6363884936 | 0.000002 |
|
||
| 40 | -0.6333325477 | -0.6363884936 | 0.000001 |
|
||
| 41 | -0.6333325477 | -0.6363884936 | 0.000001 |
|
||
| 42 | -0.6333325477 | -0.6363884936 | 0.000001 |
|
||
| 43 | -0.6333325477 | -0.6363884936 | 0.000001 |
|
||
| 44 | -0.6333325477 | -0.6363884936 | 0.000001 |
|
||
| 45 | -0.6333325477 | -0.6363884936 | 0.000001 |
|
||
| 46 | -0.6333325477 | -0.6363884936 | 0.000000 |
|
||
| 47 | -0.6333325477 | -0.6363884936 | 0.000000 |
|
||
| 48 | -0.6333325477 | -0.6363884936 | 0.000000 |
|
||
| 49 | -0.6333325477 | -0.6363884936 | 0.000000 |
|
||
| 50 | -0.6333325477 | -0.6363884936 | 0.000000 |
|
||
| 51 | -0.6333325477 | -0.6363884936 | 0.000000 |
|
||
| 52 | -0.6333325477 | -0.6363884936 | 0.000000 |
|
||
| 53 | -0.6333325477 | -0.6363884936 | 0.000000 |
|
||
| 54 | -0.6333325477 | -0.6363884936 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.9560795042 au
|
||
One-electron a energy: -1.9560795042 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.2604984697 au
|
||
Kinetic a energy: 1.2604984697 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -3.2165779739 au
|
||
Potential a energy: -3.2165779739 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3606065735 au
|
||
Two-electron aa energy: 0.3606065735 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9969950670 au
|
||
Hartree aa energy: 0.9969950670 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6363884936 au
|
||
Exchange a energy: -0.6363884936 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.5954729308 au
|
||
Nuclear repulsion: 0.9621403830 au
|
||
UHF energy: -0.6333325477 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -4.515073 eV
|
||
UHF LUMO a energy: 3.187800 eV
|
||
UHF HOMOa-LUMOa gap: 7.702873 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -5.955029 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 0.000020 0.000020
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.14136533 -0.40035541 -0.09717312 0.00000000 0.00000000
|
||
2 -0.02474729 -0.10087064 0.02902747 0.00000000 0.00000000
|
||
3 -0.37350941 0.46266344 -1.06376890 0.00000000 0.00000000
|
||
4 -0.31225707 -2.41654965 1.01182778 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.24770311 0.29321616
|
||
6 0.00000000 0.00000000 0.00000000 -0.29321616 0.24770311
|
||
7 0.01177740 0.02552174 0.03336878 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.87013026 -1.03000827
|
||
9 0.00000000 0.00000000 0.00000000 1.03000827 -0.87013026
|
||
10 0.01659372 -0.03830940 -0.14025490 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.48487167 0.57396214
|
||
12 0.00000000 0.00000000 0.00000000 -0.57396214 0.48487167
|
||
13 -0.01452407 0.14974076 0.02976776 0.00000000 0.00000000
|
||
14 -0.00019092 -0.00375885 0.01426804 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00080521 -0.00095316
|
||
17 -0.00019092 -0.00375885 0.01426804 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00095316 -0.00080521
|
||
19 0.00587754 0.00339901 0.03245757 0.00000000 0.00000000
|
||
20 0.00738129 -0.04272981 0.14502097 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00927650 0.01098097
|
||
23 0.00738129 -0.04272981 0.14502097 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.01098097 0.00927650
|
||
25 0.00233955 -0.04085581 0.20107556 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.36080373 0.42709792
|
||
27 0.00000000 0.00000000 0.00000000 -0.19100400 0.16135633
|
||
28 -0.00002247 0.00491205 0.02523840 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.16135633 0.19100400
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.16291616 0.19285042
|
||
32 0.00000000 0.00000000 0.00000000 -0.42709792 0.36080373
|
||
33 -0.00002247 0.00491205 0.02523840 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.19285042 0.16291616
|
||
35 0.00266309 0.01857163 0.09148421 0.00000000 0.00000000
|
||
36 1.14136591 0.40035623 -0.09717152 0.00000000 0.00000000
|
||
37 -0.02474713 0.10087068 0.02902828 0.00000000 0.00000000
|
||
38 -0.37350952 -0.46265990 -1.06377873 0.00000000 0.00000000
|
||
39 -0.31225753 2.41654507 1.01184569 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.24770319 0.29321625
|
||
41 0.00000000 0.00000000 0.00000000 -0.29321625 0.24770319
|
||
42 -0.01177738 0.02552186 -0.03336864 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.87013048 -1.03000853
|
||
44 0.00000000 0.00000000 0.00000000 1.03000853 -0.87013048
|
||
45 -0.01659369 -0.03830994 0.14025478 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.48487229 0.57396288
|
||
47 0.00000000 0.00000000 0.00000000 -0.57396288 0.48487229
|
||
48 0.01452417 0.14974096 -0.02976625 0.00000000 0.00000000
|
||
49 -0.00019092 0.00375880 0.01426810 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00080520 0.00095315
|
||
52 -0.00019092 0.00375880 0.01426810 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00095315 0.00080520
|
||
54 0.00587753 -0.00339911 0.03245754 0.00000000 0.00000000
|
||
55 0.00738133 0.04272936 0.14502153 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00927657 -0.01098105
|
||
58 0.00738133 0.04272936 0.14502153 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.01098105 -0.00927657
|
||
60 0.00233956 0.04085515 0.20107609 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.36080384 0.42709805
|
||
62 0.00000000 0.00000000 0.00000000 -0.19100405 0.16135638
|
||
63 0.00002247 0.00491214 -0.02523842 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.16135638 0.19100405
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.16291621 0.19285049
|
||
67 0.00000000 0.00000000 0.00000000 -0.42709805 0.36080384
|
||
68 0.00002247 0.00491214 -0.02523842 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.19285049 0.16291621
|
||
70 -0.00266308 0.01857196 -0.09148415 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 0.12440599 -0.36592351 0.00000000 0.00000000 1.62728172
|
||
2 -0.11005853 0.39533405 0.00000000 0.00000000 0.66951954
|
||
3 7.28762103 1.67529400 0.00000000 0.00000000 -3.74795087
|
||
4 -4.92788571 -0.57801370 0.00000000 0.00000000 0.28179562
|
||
5 0.00000000 0.00000000 0.03515262 0.43681268 0.00000000
|
||
6 0.00000000 0.00000000 0.43681268 -0.03515262 0.00000000
|
||
7 0.01210773 -0.32994030 0.00000000 0.00000000 0.00894257
|
||
8 0.00000000 0.00000000 -0.07473909 -0.92872124 0.00000000
|
||
9 0.00000000 0.00000000 -0.92872124 0.07473909 0.00000000
|
||
10 0.18458641 1.08445743 0.00000000 0.00000000 0.04706612
|
||
11 0.00000000 0.00000000 0.22784261 2.83121286 0.00000000
|
||
12 0.00000000 0.00000000 2.83121286 -0.22784261 0.00000000
|
||
13 0.93055436 -2.10222855 0.00000000 0.00000000 -0.86033014
|
||
14 -0.03312476 -0.02110482 0.00000000 0.00000000 0.03583453
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00360507 0.04479725 0.00000000
|
||
17 -0.03312476 -0.02110482 0.00000000 0.00000000 0.03583453
|
||
18 0.00000000 0.00000000 0.04479725 -0.00360507 0.00000000
|
||
19 0.01714151 -0.04889032 0.00000000 0.00000000 0.11609566
|
||
20 -0.32496585 -0.05303271 0.00000000 0.00000000 0.65307535
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.04292699 0.53341844 0.00000000
|
||
23 -0.32496585 -0.05303271 0.00000000 0.00000000 0.65307535
|
||
24 0.00000000 0.00000000 0.53341844 -0.04292699 0.00000000
|
||
25 -0.24860311 -0.62396603 0.00000000 0.00000000 0.61641209
|
||
26 0.00000000 0.00000000 0.04602196 0.57187709 0.00000000
|
||
27 0.00000000 0.00000000 0.25575121 -0.02058165 0.00000000
|
||
28 -0.04517864 -0.20536278 0.00000000 0.00000000 0.00129706
|
||
29 0.00000000 0.00000000 0.02058165 0.25575121 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.02793435 0.34711720 0.00000000
|
||
32 0.00000000 0.00000000 0.57187709 -0.04602196 0.00000000
|
||
33 -0.04517864 -0.20536278 0.00000000 0.00000000 0.00129706
|
||
34 0.00000000 0.00000000 0.34711720 -0.02793435 0.00000000
|
||
35 -0.03622725 -0.58915252 0.00000000 0.00000000 0.10120166
|
||
36 -0.12440527 -0.36592407 0.00000000 0.00000000 1.62728253
|
||
37 0.11005836 0.39532430 0.00000000 0.00000000 0.66950764
|
||
38 -7.28762034 1.67525169 0.00000000 0.00000000 -3.74801756
|
||
39 4.92788446 -0.57801073 0.00000000 0.00000000 0.28179840
|
||
40 0.00000000 0.00000000 -0.03515261 -0.43681255 0.00000000
|
||
41 0.00000000 0.00000000 -0.43681255 0.03515261 0.00000000
|
||
42 0.01210771 0.32994025 0.00000000 0.00000000 -0.00894267
|
||
43 0.00000000 0.00000000 0.07473904 0.92872069 0.00000000
|
||
44 0.00000000 0.00000000 0.92872069 -0.07473904 0.00000000
|
||
45 0.18458640 -1.08445355 0.00000000 0.00000000 -0.04706002
|
||
46 0.00000000 0.00000000 -0.22784258 -2.83121255 0.00000000
|
||
47 0.00000000 0.00000000 -2.83121255 0.22784258 0.00000000
|
||
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.31180148 1.99455668 0.00000000 0.00000000 0.00000000
|
||
32 0.24799069 0.03876744 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 15.27113160 -0.19220983 -0.82583322
|
||
34 1.99455668 0.31180148 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 31.73735222 -1.94252456 -0.46254140
|
||
36 0.00000000 0.00000000 7.72527777 59.93312296 -68.94121381
|
||
37 0.00000000 0.00000000 96.94349582 -25.37982781 22.94480866
|
||
38 0.00000000 0.00000000 2.38671821 -32.79805304 37.38516376
|
||
39 0.00000000 0.00000000 -0.33127617 -17.38448941 19.11692986
|
||
40 0.36199141 -2.31561564 0.00000000 0.00000000 0.00000000
|
||
41 -2.31561564 -0.36199141 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 21.61169906 0.28654237 1.86994126
|
||
43 0.53791690 -3.44098987 0.00000000 0.00000000 0.00000000
|
||
44 -3.44098987 -0.53791690 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -115.20432229 -0.77409693 4.81841788
|
||
46 0.16433592 -1.05123717 0.00000000 0.00000000 0.00000000
|
||
47 -1.05123717 -0.16433592 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -6.05348215 0.91435219 0.72608388
|
||
49 0.00000000 0.00000000 -0.48255659 3.47468005 -3.10810623
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.47876085 3.06257572 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.48255659 3.47468005 -3.10810623
|
||
53 3.06257572 0.47876085 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 1.83115818 2.18429480 -5.31231644
|
||
55 0.00000000 0.00000000 9.20989714 2.60347335 -3.02588053
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.33723678 2.15726325 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 9.20989714 2.60347335 -3.02588053
|
||
59 2.15726325 0.33723678 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 23.64788954 1.12909418 -3.88091645
|
||
61 0.03876744 -0.24799068 0.00000000 0.00000000 0.00000000
|
||
62 -0.11090480 -0.01733733 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 15.27113154 0.19220987 -0.82583324
|
||
64 0.01733733 -0.11090480 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.31180147 -1.99455662 0.00000000 0.00000000 0.00000000
|
||
67 -0.24799068 -0.03876744 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 15.27113154 0.19220987 -0.82583324
|
||
69 -1.99455662 -0.31180147 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 31.73735209 1.94252463 -0.46254148
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.88956763 -0.29665497 -0.17017594 0.00000000 0.00000000
|
||
2 -0.07331100 -0.43996808 0.03090098 0.00000000 0.00000000
|
||
3 -0.25000354 1.28956409 -1.34348020 0.00000000 0.00000000
|
||
4 -0.10434555 -3.87741451 1.11877020 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.22851410 0.35467473
|
||
6 0.00000000 0.00000000 0.00000000 0.35467473 -0.22851410
|
||
7 0.01126253 0.03223118 0.06818098 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.82190699 -1.27567463
|
||
9 0.00000000 0.00000000 0.00000000 -1.27567463 0.82190699
|
||
10 -0.00847212 -0.14355625 -0.25096638 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.42724653 0.66312558
|
||
12 0.00000000 0.00000000 0.00000000 0.66312558 -0.42724653
|
||
13 0.04374974 -0.01136739 0.21598388 0.00000000 0.00000000
|
||
14 0.00210472 -0.01220839 0.01638473 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00157464 -0.00244399
|
||
17 0.00210472 -0.01220839 0.01638473 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00244399 0.00157464
|
||
19 0.00411456 0.00154078 0.04044243 0.00000000 0.00000000
|
||
20 0.00392922 -0.15544505 0.16642902 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.01197989 0.01859388
|
||
23 0.00392922 -0.15544505 0.16642902 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01859388 -0.01197989
|
||
25 0.00637694 -0.18995266 0.28366889 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.33512942 0.52015144
|
||
27 0.00000000 0.00000000 0.00000000 0.23261879 -0.14987443
|
||
28 0.00322933 -0.00178242 0.04682215 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.14987443 0.23261879
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.15233278 0.23643437
|
||
32 0.00000000 0.00000000 0.00000000 0.52015144 -0.33512942
|
||
33 0.00322933 -0.00178242 0.04682215 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.23643437 -0.15233278
|
||
35 0.00838695 0.01732630 0.15745100 0.00000000 0.00000000
|
||
36 0.88956766 0.29665167 -0.17018117 0.00000000 0.00000000
|
||
37 -0.07331082 0.43996913 0.03089422 0.00000000 0.00000000
|
||
38 -0.25000229 -1.28958639 -1.34345555 0.00000000 0.00000000
|
||
39 -0.10434408 3.87743327 1.11870510 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.22851439 0.35467518
|
||
41 0.00000000 0.00000000 0.00000000 0.35467518 -0.22851439
|
||
42 -0.01126252 0.03223031 -0.06818155 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.82190768 -1.27567569
|
||
44 0.00000000 0.00000000 0.00000000 -1.27567569 0.82190768
|
||
45 0.00847195 -0.14355298 0.25096856 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.42724843 0.66312853
|
||
47 0.00000000 0.00000000 0.00000000 0.66312853 -0.42724843
|
||
48 -0.04374997 -0.01136919 -0.21598472 0.00000000 0.00000000
|
||
49 0.00210472 0.01220866 0.01638451 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00157462 0.00244395
|
||
52 0.00210472 0.01220866 0.01638451 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00244395 -0.00157462
|
||
54 0.00411458 -0.00154011 0.04044247 0.00000000 0.00000000
|
||
55 0.00392923 0.15544800 0.16642636 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.01198022 -0.01859439
|
||
58 0.00392923 0.15544800 0.16642636 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01859439 0.01198022
|
||
60 0.00637700 0.18995703 0.28366579 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.33512981 0.52015203
|
||
62 0.00000000 0.00000000 0.00000000 0.23261906 -0.14987461
|
||
63 -0.00322931 -0.00178302 -0.04682212 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.14987461 0.23261906
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.15233301 0.23643472
|
||
67 0.00000000 0.00000000 0.00000000 0.52015203 -0.33512981
|
||
68 -0.00322931 -0.00178302 -0.04682212 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.23643472 -0.15233301
|
||
70 -0.00838692 0.01732415 -0.15745131 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 0.05125222 0.00000000 0.00000000 -0.22413430 1.77425421
|
||
2 0.11409587 0.00000000 0.00000000 0.52259445 0.61900951
|
||
3 9.70055286 0.00000000 0.00000000 1.20929785 -3.99108222
|
||
4 -4.11310168 0.00000000 0.00000000 -0.44096871 0.27370253
|
||
5 0.00000000 0.02304354 -0.43617066 0.00000000 0.00000000
|
||
6 0.00000000 -0.43617066 -0.02304354 0.00000000 0.00000000
|
||
7 0.00562244 0.00000000 0.00000000 -0.32497349 0.06059044
|
||
8 0.00000000 -0.04661177 0.88227281 0.00000000 0.00000000
|
||
9 0.00000000 0.88227281 0.04661177 0.00000000 0.00000000
|
||
10 0.38930824 0.00000000 0.00000000 1.08126248 -0.13633432
|
||
11 0.00000000 0.15265969 -2.88955977 0.00000000 0.00000000
|
||
12 0.00000000 -2.88955977 -0.15265969 0.00000000 0.00000000
|
||
13 1.50902637 0.00000000 0.00000000 -2.23786297 -0.61228617
|
||
14 -0.03877660 0.00000000 0.00000000 -0.01859920 0.04142322
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00256162 -0.04848661 0.00000000 0.00000000
|
||
17 -0.03877660 0.00000000 0.00000000 -0.01859920 0.04142322
|
||
18 0.00000000 -0.04848661 -0.00256162 0.00000000 0.00000000
|
||
19 0.02892924 0.00000000 0.00000000 -0.03822018 0.12607685
|
||
20 -0.36176596 0.00000000 0.00000000 0.02312181 0.69204494
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.03064375 -0.58002829 0.00000000 0.00000000
|
||
23 -0.36176596 0.00000000 0.00000000 0.02312181 0.69204494
|
||
24 0.00000000 -0.58002829 -0.03064375 0.00000000 0.00000000
|
||
25 -0.21994722 0.00000000 0.00000000 -0.61044158 0.71992066
|
||
26 0.00000000 0.03005088 -0.56880637 0.00000000 0.00000000
|
||
27 0.00000000 -0.25437794 -0.01343916 0.00000000 0.00000000
|
||
28 -0.06339305 0.00000000 0.00000000 -0.20357356 0.03480212
|
||
29 0.00000000 0.01343916 -0.25437794 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.01861110 -0.35227303 0.00000000 0.00000000
|
||
32 0.00000000 -0.56880637 -0.03005088 0.00000000 0.00000000
|
||
33 -0.06339305 0.00000000 0.00000000 -0.20357356 0.03480212
|
||
34 0.00000000 -0.35227303 -0.01861110 0.00000000 0.00000000
|
||
35 -0.06100073 0.00000000 0.00000000 -0.58236020 0.19483636
|
||
36 -0.05125041 0.00000000 0.00000000 -0.22413538 1.77425463
|
||
37 -0.11409609 0.00000000 0.00000000 0.52257205 0.61899132
|
||
38 -9.70055659 0.00000000 0.00000000 1.20919956 -3.99116291
|
||
39 4.11310202 0.00000000 0.00000000 -0.44096463 0.27370261
|
||
40 0.00000000 -0.02304353 0.43617044 0.00000000 0.00000000
|
||
41 0.00000000 0.43617044 0.02304353 0.00000000 0.00000000
|
||
42 0.00562211 0.00000000 0.00000000 0.32497327 -0.06059061
|
||
43 0.00000000 0.04661173 -0.88227196 0.00000000 0.00000000
|
||
44 0.00000000 -0.88227196 -0.04661173 0.00000000 0.00000000
|
||
45 0.38930929 0.00000000 0.00000000 -1.08125268 0.13634274
|
||
46 0.00000000 -0.15265965 2.88955896 0.00000000 0.00000000
|
||
47 0.00000000 2.88955896 0.15265965 0.00000000 0.00000000
|
||
48 1.50902393 0.00000000 0.00000000 2.23789314 0.61231158
|
||
49 0.03877664 0.00000000 0.00000000 -0.01859907 0.04142333
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00256162 -0.04848664 0.00000000 0.00000000
|
||
52 0.03877664 0.00000000 0.00000000 -0.01859907 0.04142333
|
||
53 0.00000000 -0.04848664 -0.00256162 0.00000000 0.00000000
|
||
54 -0.02892913 0.00000000 0.00000000 -0.03822053 0.12607655
|
||
55 0.36176631 0.00000000 0.00000000 0.02312076 0.69204426
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.03064374 -0.58002805 0.00000000 0.00000000
|
||
58 0.36176631 0.00000000 0.00000000 0.02312076 0.69204426
|
||
59 0.00000000 -0.58002805 -0.03064374 0.00000000 0.00000000
|
||
60 0.21994814 0.00000000 0.00000000 -0.61044682 0.71991647
|
||
61 0.00000000 -0.03005086 0.56880608 0.00000000 0.00000000
|
||
62 0.00000000 0.25437781 0.01343915 0.00000000 0.00000000
|
||
63 -0.06339325 0.00000000 0.00000000 0.20357321 -0.03480244
|
||
64 0.00000000 -0.01343915 0.25437781 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.01861109 0.35227284 0.00000000 0.00000000
|
||
67 0.00000000 0.56880608 0.03005086 0.00000000 0.00000000
|
||
68 -0.06339325 0.00000000 0.00000000 0.20357321 -0.03480244
|
||
69 0.00000000 0.35227284 0.01861109 0.00000000 0.00000000
|
||
70 -0.06100134 0.00000000 0.00000000 0.58235977 -0.19483677
|
||
11 12 13 14 15
|
||
1 0.30458201 -1.61244048 0.00000000 0.00000000 0.00000000
|
||
2 -14.18519174 -6.98373161 0.00000000 0.00000000 0.00000000
|
||
3 -60.26281930 -8.08399734 0.00000000 0.00000000 0.00000000
|
||
4 1.84072502 -2.07007878 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.00205953 1.27844426 0.00000000
|
||
6 0.00000000 0.00000000 1.27844426 0.00205953 0.00000000
|
||
7 0.11965315 0.10721537 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00788972 -4.89750489 0.00000000
|
||
9 0.00000000 0.00000000 -4.89750489 -0.00788972 0.00000000
|
||
10 -6.65506686 -2.01548208 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.00146228 0.90770099 0.00000000
|
||
12 0.00000000 0.00000000 0.90770099 0.00146228 0.00000000
|
||
13 -18.52100271 -5.00640474 0.00000000 0.00000000 0.00000000
|
||
14 0.10811668 -0.05149471 0.00000000 0.00000000 -0.07609514
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00007814
|
||
16 0.00000000 0.00000000 0.00001252 -0.00777298 0.00000000
|
||
17 0.10811668 -0.05149471 0.00000000 0.00000000 0.07609514
|
||
18 0.00000000 0.00000000 -0.00777298 -0.00001252 0.00000000
|
||
19 -0.25347260 -0.01986689 0.00000000 0.00000000 0.00000000
|
||
20 -0.37258764 -1.27695490 0.00000000 0.00000000 0.51034408
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00052405
|
||
22 0.00000000 0.00000000 -0.00001871 0.01161447 0.00000000
|
||
23 -0.37258764 -1.27695490 0.00000000 0.00000000 -0.51034408
|
||
24 0.00000000 0.00000000 0.01161447 0.00001871 0.00000000
|
||
25 -3.13427903 -2.18616090 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.00310121 1.92506162 0.00000000
|
||
27 0.00000000 0.00000000 0.86091373 0.00138690 0.00000000
|
||
28 0.27688289 -0.04943127 0.00000000 0.00000000 -0.01188365
|
||
29 0.00000000 0.00000000 -0.00138690 0.86091373 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00001220
|
||
31 0.00000000 0.00000000 -0.00140810 0.87407357 0.00000000
|
||
32 0.00000000 0.00000000 1.92506162 0.00310121 0.00000000
|
||
33 0.27688289 -0.04943127 0.00000000 0.00000000 0.01188365
|
||
34 0.00000000 0.00000000 0.87407357 0.00140810 0.00000000
|
||
35 0.33453771 -0.01973307 0.00000000 0.00000000 0.00000000
|
||
36 -0.30457996 1.61244008 0.00000000 0.00000000 0.00000000
|
||
37 14.18519464 6.98373199 0.00000000 0.00000000 0.00000000
|
||
38 60.26281556 8.08399758 0.00000000 0.00000000 0.00000000
|
||
39 -1.84072529 2.07007876 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.00205953 1.27844462 0.00000000
|
||
41 0.00000000 0.00000000 1.27844462 0.00205953 0.00000000
|
||
42 0.11965294 0.10721494 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00788972 -4.89750548 0.00000000
|
||
44 0.00000000 0.00000000 -4.89750548 -0.00788972 0.00000000
|
||
45 -6.65506583 -2.01548034 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.00146228 0.90770166 0.00000000
|
||
47 0.00000000 0.00000000 0.90770166 0.00146228 0.00000000
|
||
48 -18.52099844 -5.00640405 0.00000000 0.00000000 0.00000000
|
||
49 -0.10811669 0.05149471 0.00000000 0.00000000 -0.07609516
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00007814
|
||
51 0.00000000 0.00000000 -0.00001252 0.00777293 0.00000000
|
||
52 -0.10811669 0.05149471 0.00000000 0.00000000 0.07609516
|
||
53 0.00000000 0.00000000 0.00777293 0.00001252 0.00000000
|
||
54 0.25347264 0.01986689 0.00000000 0.00000000 0.00000000
|
||
55 0.37258867 1.27695509 0.00000000 0.00000000 0.51034473
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00052405
|
||
57 0.00000000 0.00000000 0.00001871 -0.01161517 0.00000000
|
||
58 0.37258867 1.27695509 0.00000000 0.00000000 -0.51034473
|
||
59 0.00000000 0.00000000 -0.01161517 -0.00001871 0.00000000
|
||
60 3.13427815 2.18616087 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -0.00310121 1.92506209 0.00000000
|
||
62 0.00000000 0.00000000 0.86091394 0.00138690 0.00000000
|
||
63 0.27688275 -0.04943155 0.00000000 0.00000000 0.01188356
|
||
64 0.00000000 0.00000000 -0.00138690 0.86091394 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001220
|
||
66 0.00000000 0.00000000 -0.00140810 0.87407387 0.00000000
|
||
67 0.00000000 0.00000000 1.92506209 0.00310121 0.00000000
|
||
68 0.27688275 -0.04943155 0.00000000 0.00000000 -0.01188356
|
||
69 0.00000000 0.00000000 0.87407387 0.00140810 0.00000000
|
||
70 0.33453761 -0.01973365 0.00000000 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.03194901 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 -1.54104548 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 -1.69160194 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.42888384 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.22826498 0.64702023 0.00000000
|
||
6 0.00000000 0.00000000 0.64702023 0.22826498 0.00000000
|
||
7 0.00000000 0.54612262 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00752166 -0.02132026 0.00000000
|
||
9 0.00000000 0.00000000 -0.02132026 -0.00752166 0.00000000
|
||
10 0.00000000 -1.89288571 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.98761255 2.79940141 0.00000000
|
||
12 0.00000000 0.00000000 2.79940141 0.98761255 0.00000000
|
||
13 0.00000000 2.19987723 0.00000000 0.00000000 0.00000000
|
||
14 -0.00006767 0.06715096 0.00000000 0.00000000 -0.00000007
|
||
15 -0.08786710 0.00000000 0.00000000 0.00000000 0.03226847
|
||
16 0.00000000 0.00000000 -0.05894022 0.16706688 0.00000000
|
||
17 0.00006767 0.06715096 0.00000000 0.00000000 0.00000007
|
||
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8 0.00000000 -2.98967258 -13.90427161 -0.40893454 2.22141732
|
||
9 0.00000000 -13.90427161 2.98967258 2.22141732 0.40893454
|
||
10 12.91900246 0.00000000 0.00000000 0.00000000 0.00000000
|
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11 0.00000000 0.15079264 0.70130148 0.03041917 -0.16524323
|
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12 0.00000000 0.70130148 -0.15079264 -0.16524323 -0.03041917
|
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13 -0.08189520 0.00000000 0.00000000 0.00000000 0.00000000
|
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14 0.18540295 0.00000000 0.00000000 0.00000000 0.00000000
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 0.07686846 0.35749733 0.07251651 -0.39392476
|
||
17 0.18540295 0.00000000 0.00000000 0.00000000 0.00000000
|
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18 0.00000000 0.35749733 -0.07686846 -0.39392476 -0.07251651
|
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19 -0.47020158 0.00000000 0.00000000 0.00000000 0.00000000
|
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20 -0.71716167 0.00000000 0.00000000 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 -0.22801449 -1.06044236 0.06203345 -0.33697856
|
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23 -0.71716167 0.00000000 0.00000000 0.00000000 0.00000000
|
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24 0.00000000 -1.06044236 0.22801449 -0.33697856 -0.06203345
|
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25 1.81548112 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 1.36631493 6.35441284 0.15757899 -0.85600179
|
||
27 0.00000000 2.84177981 -0.61103461 -0.38281564 -0.07047147
|
||
28 -2.78441003 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.61103461 2.84177981 0.07047147 -0.38281564
|
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.56595274 2.63211453 0.29838994 -1.62091614
|
||
32 0.00000000 6.35441284 -1.36631493 -0.85600179 -0.15757899
|
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33 -2.78441003 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 2.63211453 -0.56595274 -1.62091614 -0.29838994
|
||
35 -5.32757345 0.00000000 0.00000000 0.00000000 0.00000000
|
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36 -2.69938761 0.00000000 0.00000000 0.00000000 0.00000000
|
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37 -1.37061788 0.00000000 0.00000000 0.00000000 0.00000000
|
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38 2.36353837 0.00000000 0.00000000 0.00000000 0.00000000
|
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39 0.63759169 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.64066338 -2.97957631 -0.10428065 0.56647416
|
||
41 0.00000000 -2.97957631 0.64066338 0.56647416 0.10428065
|
||
42 2.79242191 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 2.98967248 13.90427113 -0.40893472 2.22141831
|
||
44 0.00000000 13.90427113 -2.98967248 2.22141831 0.40893472
|
||
45 -12.91901127 0.00000000 0.00000000 0.00000000 0.00000000
|
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46 0.00000000 -0.15079263 -0.70130145 0.03041917 -0.16524326
|
||
47 0.00000000 -0.70130145 0.15079263 -0.16524326 -0.03041917
|
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48 0.08189444 0.00000000 0.00000000 0.00000000 0.00000000
|
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49 0.18540284 0.00000000 0.00000000 0.00000000 0.00000000
|
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.07686846 0.35749731 -0.07251653 0.39392485
|
||
52 0.18540284 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.35749731 -0.07686846 0.39392485 0.07251653
|
||
54 -0.47020124 0.00000000 0.00000000 0.00000000 0.00000000
|
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55 -0.71716107 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 -0.22801450 -1.06044238 -0.06203343 0.33697846
|
||
58 -0.71716107 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -1.06044238 0.22801450 0.33697846 0.06203343
|
||
60 1.81548296 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -1.36631488 -6.35441260 0.15757907 -0.85600224
|
||
62 0.00000000 -2.84177971 0.61103459 -0.38281584 -0.07047150
|
||
63 2.78441081 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -0.61103459 -2.84177971 0.07047150 -0.38281584
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.56595270 -2.63211434 0.29838997 -1.62091629
|
||
67 0.00000000 -6.35441260 1.36631488 -0.85600224 -0.15757907
|
||
68 2.78441081 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 -2.63211434 0.56595270 -1.62091629 -0.29838997
|
||
70 5.32757545 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 62 63 64 65
|
||
1 0.00000000 0.00000000 -1.63939697 6.02347328 -3.33089141
|
||
2 0.00000000 0.00000000 -17.74307276 -8.82716671 72.12768354
|
||
3 0.00000000 0.00000000 -13.41129381 -4.88243832 20.27884716
|
||
4 0.00000000 0.00000000 0.36739147 -1.51109283 0.60562850
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.83592168 -0.59484912 -3.71367690
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -0.60883130 2.15402405 54.49140142
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -5.10811691 0.38440975 6.59194569
|
||
14 -0.00108044 1.22329124 0.62692731 1.38106526 -2.64405820
|
||
15 -1.41253505 -0.00124758 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00108044 -1.22329124 0.62692731 1.38106526 -2.64405820
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.65104503 2.93971955 2.19365831
|
||
20 -0.00037378 0.42319617 0.64922316 1.22146131 0.92462689
|
||
21 -0.48866485 -0.00043160 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00037378 -0.42319617 0.64922316 1.22146131 0.92462689
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -2.35860228 2.91719718 10.18510434
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00096244 1.08969002 -1.51878676 -0.30854288 -5.48673321
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 -1.25826566 -0.00111133 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00096244 -1.08969002 -1.51878676 -0.30854288 -5.48673321
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.78604759 0.87139797 -10.27648760
|
||
36 0.00000000 0.00000000 1.63939702 6.02346692 3.33090403
|
||
37 0.00000000 0.00000000 17.74307263 -8.82701988 -72.12770190
|
||
38 0.00000000 0.00000000 13.41129381 -4.88239745 -20.27885726
|
||
39 0.00000000 0.00000000 -0.36739149 -1.51109172 -0.60563169
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.83592160 0.59485686 -3.71367549
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -0.60883163 -2.15413599 54.49139626
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -5.10811683 -0.38442310 6.59194494
|
||
49 0.00108044 -1.22329126 -0.62692727 1.38105989 2.64406107
|
||
50 1.41253508 0.00124758 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00108044 1.22329126 -0.62692727 1.38105989 2.64406107
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.65104515 2.93972407 -2.19365228
|
||
55 0.00037378 -0.42319617 -0.64922314 1.22146329 -0.92462440
|
||
56 0.48866484 0.00043160 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00037378 0.42319617 -0.64922314 1.22146329 -0.92462440
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 2.35860222 2.91721800 -10.18509826
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00096244 1.08969000 -1.51878669 0.30855427 -5.48673243
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 -1.25826563 -0.00111133 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00096244 -1.08969000 -1.51878669 0.30855427 -5.48673243
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.78604737 -0.87137654 -10.27648907
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -7.74975361 59.92602353 68.93917940
|
||
2 -0.00000000 0.00000000 -96.83831941 -25.36881550 -22.93033380
|
||
3 0.00000000 0.00000000 -2.36786622 -32.79204496 -37.37351829
|
||
4 0.00000000 0.00000000 0.33757014 -17.38268721 -19.11733524
|
||
5 -0.31568356 2.32020358 0.00000000 0.00000000 0.00000000
|
||
6 2.32020358 0.31568356 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 21.60069366 -0.28579335 1.87279351
|
||
8 -0.46983636 3.45319215 0.00000000 0.00000000 0.00000000
|
||
9 3.45319215 0.46983636 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -115.10344380 0.77033013 4.82032363
|
||
11 -0.14301844 1.05115352 0.00000000 0.00000000 0.00000000
|
||
12 1.05115352 0.14301844 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -6.05177413 -0.91479881 0.72871875
|
||
14 0.00000000 0.00000000 0.47820707 3.47289655 3.10634886
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.41756267 3.06899223 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.47820707 3.47289655 3.10634886
|
||
18 3.06899223 0.41756267 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -1.82957351 2.18057580 5.31246064
|
||
20 0.00000000 0.00000000 -9.20764309 2.60181641 3.02404953
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.29373049 2.15885345 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -9.20764309 2.60181641 3.02404953
|
||
24 2.15885345 0.29373049 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -23.63418932 1.12555615 3.88049948
|
||
26 -0.03304903 0.24290300 0.00000000 0.00000000 0.00000000
|
||
27 0.10862952 0.01477998 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 15.25770016 -0.19148506 -0.82553765
|
||
29 -0.01477998 0.10862952 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.27141522 1.99484116 0.00000000 0.00000000 0.00000000
|
||
32 0.24290300 0.03304903 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 15.25770016 -0.19148506 -0.82553765
|
||
34 1.99484116 0.27141522 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 31.70839944 -1.94281255 -0.46099219
|
||
36 0.00000000 0.00000000 7.74975354 59.92602162 -68.93918102
|
||
37 0.00000000 0.00000000 96.83831949 -25.36881397 22.93033444
|
||
38 0.00000000 0.00000000 2.36786622 -32.79204343 37.37351917
|
||
39 0.00000000 0.00000000 -0.33757012 -17.38268670 19.11733571
|
||
40 0.31568356 -2.32020360 0.00000000 0.00000000 0.00000000
|
||
41 -2.32020360 -0.31568356 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 21.60069360 0.28579346 1.87279349
|
||
43 0.46983637 -3.45319223 0.00000000 0.00000000 0.00000000
|
||
44 -3.45319223 -0.46983637 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -115.10344350 -0.77033066 4.82032372
|
||
46 0.14301844 -1.05115352 0.00000000 0.00000000 0.00000000
|
||
47 -1.05115352 -0.14301844 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -6.05177413 0.91479866 0.72871871
|
||
49 0.00000000 0.00000000 -0.47820708 3.47289644 -3.10634895
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.41756267 3.06899222 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.47820708 3.47289644 -3.10634895
|
||
53 3.06899222 0.41756267 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 1.82957352 2.18057567 -5.31246068
|
||
55 0.00000000 0.00000000 9.20764310 2.60181634 -3.02404959
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.29373049 2.15885344 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 9.20764310 2.60181634 -3.02404959
|
||
59 2.15885344 0.29373049 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 23.63418929 1.12555620 -3.88049950
|
||
61 0.03304903 -0.24290297 0.00000000 0.00000000 0.00000000
|
||
62 -0.10862951 -0.01477998 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 15.25770010 0.19148510 -0.82553767
|
||
64 0.01477998 -0.10862951 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.27141521 -1.99484109 0.00000000 0.00000000 0.00000000
|
||
67 -0.24290297 -0.03304903 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 15.25770010 0.19148510 -0.82553767
|
||
69 -1.99484109 -0.27141521 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 31.70839931 1.94281265 -0.46099229
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -1.06894049
|
||
2 -0.16592587
|
||
3 0.11714951
|
||
4 0.34639686
|
||
5 0.34639686
|
||
6 0.38429700
|
||
7 0.66406292
|
||
8 0.69050951
|
||
9 0.69050951
|
||
10 0.86549396
|
||
11 1.00636267
|
||
12 1.30013463
|
||
13 1.50753969
|
||
14 1.50753969
|
||
15 1.79232872
|
||
16 1.79232872
|
||
17 1.99227901
|
||
18 2.08428786
|
||
19 2.08428786
|
||
20 2.42238911
|
||
21 2.42238911
|
||
22 2.47116008
|
||
23 2.47116008
|
||
24 2.63312958
|
||
25 2.65120324
|
||
26 3.04772838
|
||
27 3.46307984
|
||
28 3.51184501
|
||
29 3.51184501
|
||
30 3.94340663
|
||
31 3.94340663
|
||
32 4.66725954
|
||
33 5.26568918
|
||
34 5.26568918
|
||
35 5.29393108
|
||
36 5.47763840
|
||
37 5.47763840
|
||
38 6.47954868
|
||
39 6.47954868
|
||
40 6.81024917
|
||
41 6.81024917
|
||
42 6.84413128
|
||
43 6.84413128
|
||
44 6.88900853
|
||
45 7.07432247
|
||
46 7.20350195
|
||
47 7.20350195
|
||
48 7.22568377
|
||
49 7.22568377
|
||
50 7.61689215
|
||
51 7.61689215
|
||
52 8.54746118
|
||
53 8.71450592
|
||
54 8.71450592
|
||
55 9.00906373
|
||
56 9.28125323
|
||
57 9.78298920
|
||
58 9.78298920
|
||
59 10.03719245
|
||
60 10.03719245
|
||
61 10.51550809
|
||
62 10.51550809
|
||
63 10.74530778
|
||
64 13.40763652
|
||
65 13.42733789
|
||
66 14.44631411
|
||
67 14.44631411
|
||
68 17.81838062
|
||
69 26.94505278
|
||
70 32.60916071
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.21884328
|
||
2 0.16862092
|
||
3 0.19441290
|
||
4 0.41195324
|
||
5 0.41195324
|
||
6 0.53101062
|
||
7 0.74725326
|
||
8 0.74725326
|
||
9 0.76252913
|
||
10 0.93875249
|
||
11 1.04140600
|
||
12 1.41536782
|
||
13 1.59112550
|
||
14 1.59112550
|
||
15 1.83324237
|
||
16 1.83324237
|
||
17 2.07453893
|
||
18 2.13569953
|
||
19 2.13569953
|
||
20 2.45283976
|
||
21 2.45283976
|
||
22 2.51508073
|
||
23 2.51508073
|
||
24 2.68503441
|
||
25 2.70812834
|
||
26 3.13861425
|
||
27 3.50402894
|
||
28 3.54831769
|
||
29 3.54831769
|
||
30 4.00839290
|
||
31 4.00839290
|
||
32 4.72893410
|
||
33 5.30445518
|
||
34 5.30445518
|
||
35 5.33673745
|
||
36 5.51105433
|
||
37 5.51105433
|
||
38 6.52502761
|
||
39 6.52502761
|
||
40 6.83583312
|
||
41 6.83583312
|
||
42 6.87456480
|
||
43 6.87456480
|
||
44 6.94142860
|
||
45 7.12157961
|
||
46 7.23338852
|
||
47 7.23338852
|
||
48 7.26418920
|
||
49 7.26418920
|
||
50 7.66233570
|
||
51 7.66233570
|
||
52 8.61721885
|
||
53 8.77494630
|
||
54 8.77494630
|
||
55 9.04608637
|
||
56 9.32905601
|
||
57 9.82630994
|
||
58 9.82630994
|
||
59 10.08062496
|
||
60 10.08062496
|
||
61 10.55316827
|
||
62 10.55316827
|
||
63 10.79016063
|
||
64 13.45498056
|
||
65 13.47142944
|
||
66 14.48497296
|
||
67 14.48497296
|
||
68 17.84645437
|
||
69 26.97579755
|
||
70 32.63943900
|
||
|
||
Total CPU time for UHF = 4.387 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.009 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 | 0.317137 | 8.629728 |
|
||
| 2 | 0.530151 | 14.426156 |
|
||
| 3 | 0.530151 | 14.426156 |
|
||
| 4 | 0.605567 | 16.478315 |
|
||
| 5 | 0.895624 | 24.371159 |
|
||
| 6 | 0.899516 | 24.477080 |
|
||
| 7 | 0.899516 | 24.477080 |
|
||
| 8 | 1.040361 | 28.309671 |
|
||
| 9 | 1.193905 | 32.487822 |
|
||
| 10 | 1.211044 | 32.954199 |
|
||
| 11 | 1.461603 | 39.772250 |
|
||
| 12 | 1.461603 | 39.772250 |
|
||
| 13 | 1.499440 | 40.801842 |
|
||
| 14 | 1.504455 | 40.938305 |
|
||
| 15 | 1.682067 | 45.771387 |
|
||
| 16 | 1.682067 | 45.771387 |
|
||
| 17 | 1.755370 | 47.766057 |
|
||
| 18 | 1.769170 | 48.141558 |
|
||
| 19 | 1.769170 | 48.141558 |
|
||
| 20 | 1.965988 | 53.497247 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -29.087352 -5.955029| -2.726150 -2.342476| 0.061867 0.934587| -29.256012 -8.144276|
|
||
| 2| -4.515073 4.588409| -0.304802 -0.451278| 0.972097 0.911355| -4.811370 4.177134|
|
||
| 3| 3.187800 5.290244| -0.142831 -0.781053| 0.987482 0.944496| 3.046758 4.552543|
|
||
| 4| 9.425939 11.209819| -0.749809 -1.044771| 0.970033 0.949417| 8.698599 10.217895|
|
||
| 5| 9.425939 11.209819| -0.749809 -1.044771| 0.970033 0.949417| 8.698599 10.217895|
|
||
| 6| 10.457254 14.449535| -0.596449 -1.583143| 0.882328 0.726171| 9.930990 13.299902|
|
||
| 7| 18.070073 20.333797| -0.861866 0.777643| 0.796346 0.254793| 17.383729 20.531935|
|
||
| 8| 18.789721 20.333797| 0.554926 0.777643| 0.418353 0.254793| 19.021876 20.531935|
|
||
| 9| 18.789721 20.749475| 0.554926 -1.381773| 0.418353 0.808301| 19.021876 19.632586|
|
||
| 10| 23.551290 25.544757| -0.641607 -1.573952| 0.917116 0.638875| 22.962863 24.539197|
|
||
| 11| 27.384523 28.338101| 0.437958 -1.153897| 0.377650 0.639099| 27.549918 27.600646|
|
||
| 12| 35.378465 38.514120| -1.198811 -1.381249| 0.869460 0.741068| 34.336147 37.490521|
|
||
| 13| 41.022245 43.296730| -1.862100 -2.240937| 0.622359 0.446979| 39.863350 42.295079|
|
||
| 14| 41.022245 43.296730| -1.862100 -2.240937| 0.622359 0.446979| 39.863350 42.295079|
|
||
| 15| 48.771749 49.885066| -7.883525 -3.771206| 0.062111 0.294118| 48.282091 48.775887|
|
||
| 16| 48.771749 49.885066| -7.883525 -3.771206| 0.062111 0.294118| 48.282091 48.775887|
|
||
| 17| 54.212673 56.451080| -1.045665 -0.779428| 0.767512 0.525902| 53.410112 56.041177|
|
||
| 18| 56.716362 58.115344| -1.112419 -1.133813| 0.854524 0.830581| 55.765772 57.173621|
|
||
| 19| 56.716362 58.115344| -1.112419 -1.133813| 0.854524 0.830581| 55.765772 57.173621|
|
||
| 20| 65.916565 66.745170| -0.856545 -0.849560| 0.901985 0.897062| 65.143974 65.983062|
|
||
| 21| 65.916565 66.745170| -0.856545 -0.849560| 0.901985 0.897062| 65.143974 65.983062|
|
||
| 22| 67.243691 68.438832| -0.886349 -0.850529| 0.804073 0.768488| 66.531001 67.785211|
|
||
| 23| 67.243691 68.438832| -0.886349 -0.850529| 0.804073 0.768488| 66.531001 67.785211|
|
||
| 24| 71.651105 73.063508| -0.230189 -1.366132| 0.199566 0.860098| 71.605167 71.888501|
|
||
| 25| 72.142915 73.691926| -1.502852 -0.744844| 0.845942 0.282202| 70.871588 73.481729|
|
||
| 26| 82.932913 85.406044| -1.803039 -1.085558| 0.117742 0.255122| 82.720621 85.129094|
|
||
| 27| 94.235202 95.349484| -2.818962 -1.877334| 0.354550 0.301411| 93.235739 94.783636|
|
||
| 28| 95.562170 96.554642| -1.382050 -1.378737| 0.463443 0.393873| 94.921668 96.011595|
|
||
| 29| 95.562170 96.554642| -1.382050 -1.378737| 0.463443 0.393873| 94.921668 96.011595|
|
||
| 30| 107.305560 109.073926| -1.211192 -1.268309| 0.831041 0.843954| 106.299010 108.003532|
|
||
| 31| 107.305560 109.073926| -1.211192 -1.268309| 0.831041 0.843954| 106.299010 108.003532|
|
||
| 32| 127.002601 128.680851| -1.582471 0.606254| 0.158522 0.195746| 126.751745 128.799523|
|
||
| 33| 143.286701 144.341578| -1.646747 -1.317749| 0.491069 0.536594| 142.478034 143.634481|
|
||
| 34| 143.286701 144.341578| -1.646747 -1.317749| 0.491069 0.536594| 142.478034 143.634481|
|
||
| 35| 144.055202 145.220023| -1.662518 -1.776237| 0.385389 0.348120| 143.414487 144.601680|
|
||
| 36| 149.054133 149.963427| -2.286061 -2.094936| 0.195771 0.245849| 148.606588 149.448389|
|
||
| 37| 149.054133 149.963427| -2.286061 -2.094936| 0.195771 0.245849| 148.606588 149.448389|
|
||
| 38| 176.317500 177.555045| -2.618580 -2.408858| 0.628086 0.700040| 174.672806 175.868749|
|
||
| 39| 176.317500 177.555045| -2.618580 -2.408858| 0.628086 0.700040| 174.672806 175.868749|
|
||
| 40| 185.316319 186.012494| -1.619325 -1.580283| 0.825174 0.831322| 183.980094 184.698769|
|
||
| 41| 185.316319 186.012494| -1.619325 -1.580283| 0.825174 0.831322| 183.980094 184.698769|
|
||
| 42| 186.238298 187.066436| -1.156052 -1.083391| 0.760235 0.713356| 185.359427 186.293593|
|
||
| 43| 186.238298 187.066436| -1.156052 -1.083391| 0.760235 0.713356| 185.359427 186.293593|
|
||
| 44| 187.459470 188.885893| 0.746677 2.307089| 0.477697 0.233189| 187.816156 189.423882|
|
||
| 45| 192.502120 193.788052| -1.636913 -1.606256| 0.804196 0.812737| 191.185720 192.482588|
|
||
| 46| 196.017272 196.830527| -1.755356 -1.675286| 0.823402 0.841253| 194.571909 195.421187|
|
||
| 47| 196.017272 196.830527| -1.755356 -1.675286| 0.823402 0.841253| 194.571909 195.421187|
|
||
| 48| 196.620870 197.668656| -2.703087 -2.443239| 0.457615 0.456393| 195.383896 196.553578|
|
||
| 49| 196.620870 197.668656| -2.703087 -2.443239| 0.457615 0.456393| 195.383896 196.553578|
|
||
| 50| 207.266193 208.502775| -3.364146 -3.146887| 0.381859 0.599092| 205.981562 206.617501|
|
||
| 51| 207.266193 208.502775| -3.364146 -3.146887| 0.381859 0.599092| 205.981562 206.617501|
|
||
| 52| 232.588266 234.486469| -1.377072 -1.672972| 0.631545 0.491807| 231.718583 233.663689|
|
||
| 53| 237.133784 238.778451| -1.489512 -1.709349| 0.489243 0.525293| 236.405052 237.880542|
|
||
| 54| 237.133784 238.778451| -1.489512 -1.709349| 0.489243 0.525293| 236.405052 237.880542|
|
||
| 55| 245.149111 246.156548| -2.695947 -1.897264| 0.247679 0.528040| 244.481382 245.154716|
|
||
| 56| 252.555764 253.856544| -5.220153 -4.566243| 0.208559 0.305992| 251.467056 252.459309|
|
||
| 57| 266.208696 267.387513| -1.156140 -1.150842| 0.598445 0.564869| 265.516809 266.737439|
|
||
| 58| 266.208696 267.387513| -1.156140 -1.150842| 0.598445 0.564869| 265.516809 266.737439|
|
||
| 59| 273.125918 274.307777| -1.392836 -2.335282| 0.352034 0.093754| 272.635593 274.088835|
|
||
| 60| 273.125918 274.307777| -1.392836 -2.335282| 0.352034 0.093754| 272.635593 274.088835|
|
||
| 61| 286.141550 287.166336| -0.383196 -0.899402| 0.223616 0.486365| 286.055861 286.728898|
|
||
| 62| 286.141550 287.166336| -0.383196 -0.899402| 0.223616 0.486365| 286.055861 286.728898|
|
||
| 63| 292.394718 293.615226| -6.050235 -5.878645| 0.158265 0.173140| 291.437180 292.597397|
|
||
| 64| 364.840373 366.128670| -1.280772 -1.327382| 0.766730 0.762799| 363.858367 365.116144|
|
||
| 65| 365.376475 366.576267| -0.382422 0.523409| 0.255274 0.109639| 365.278852 366.633653|
|
||
| 66| 393.104230 394.156191| -1.416363 -1.858682| 0.280911 0.500571| 392.706358 393.225788|
|
||
| 67| 393.104230 394.156191| -1.416363 -1.858682| 0.280911 0.500571| 392.706358 393.225788|
|
||
| 68| 484.862833 485.626759| -0.038197 -1.470964| 0.217242 0.329961| 484.854535 485.141398|
|
||
| 69| 733.212233 734.048840| -2.356913 -2.361024| 0.879168 0.892790| 731.140110 731.940942|
|
||
| 70| 887.340460 888.164374| -2.164212 -2.182355| 0.897182 0.896534| 885.398768 886.207818|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -8.144276 eV
|
||
UG0W0 HOMO-LUMO gap : -8.144276 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.662736 au
|
||
RPA@UG0W0 correlation energy: -0.029404 au
|
||
GM@UG0W0 total energy : -0.689456 au
|
||
GM@UG0W0 correlation energy: -0.056124 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.484042 | -13.171457 |
|
||
| 2 | 0.034157 | 0.929449 |
|
||
| 3 | 0.089415 | 2.433103 |
|
||
| 4 | 0.112126 | 3.051095 |
|
||
| 5 | 0.241587 | 6.573917 |
|
||
| 6 | 0.241587 | 6.573917 |
|
||
| 7 | 0.365483 | 9.945292 |
|
||
| 8 | 0.571626 | 15.554738 |
|
||
| 9 | 0.622179 | 16.930358 |
|
||
| 10 | 0.622179 | 16.930358 |
|
||
| 11 | 0.782785 | 21.300663 |
|
||
| 12 | 0.896115 | 24.384536 |
|
||
| 13 | 0.905591 | 24.642393 |
|
||
| 14 | 0.933765 | 25.409036 |
|
||
| 15 | 1.024570 | 27.879970 |
|
||
| 16 | 1.024570 | 27.879970 |
|
||
| 17 | 1.182236 | 32.170279 |
|
||
| 18 | 1.216976 | 33.115602 |
|
||
| 19 | 1.403853 | 38.200792 |
|
||
| 20 | 1.403853 | 38.200792 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -13.171457 eV f = 0.0000 <S**2> = 0.0352
|
||
-------------------------------------------------------------
|
||
2A -> 1B = 0.997003
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.929449 eV f = 0.0000 <S**2> = 1.7438
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.404839
|
||
2A -> 2B = -0.885016
|
||
2A -> 6B = 0.214368
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 2.433103 eV f = 0.0000 <S**2> = 0.9775
|
||
-------------------------------------------------------------
|
||
2A -> 3B = 0.994658
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 3.051095 eV f = 0.0000 <S**2> = 0.3216
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.872624
|
||
1A -> 3B = -0.172850
|
||
2A -> 2B = -0.435436
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 6.573917 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = 0.791296
|
||
2A -> 5B = 0.610153
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 6.573917 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = 0.610153
|
||
2A -> 5B = -0.791296
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 9.945292 eV f = 0.0000 <S**2> = 0.9402
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.161106
|
||
2A -> 2B = -0.161095
|
||
2A -> 6B = -0.971185
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.554738 eV f = 0.0000 <S**2> = 0.9918
|
||
-------------------------------------------------------------
|
||
2A -> 9B = -0.993337
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.930358 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 7B = 0.990817
|
||
2A -> 8B = -0.109778
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.930358 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 7B = 0.109778
|
||
2A -> 8B = 0.990817
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 21.300663 eV f = 0.0000 <S**2> = 0.9888
|
||
-------------------------------------------------------------
|
||
2A -> 10B = -0.996497
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 24.384536 eV f = 0.0000 <S**2> = 0.9996
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.149888
|
||
2A -> 11B = -0.985306
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 24.642393 eV f = 0.0000 <S**2> = 0.0126
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.917219
|
||
1A -> 6B = 0.375489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 25.409036 eV f = 0.0000 <S**2> = 1.0006
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.199706
|
||
1A -> 3B = -0.949718
|
||
1A -> 10B = 0.142833
|
||
2A -> 11B = 0.156620
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 27.879970 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.822582
|
||
1A -> 5B = -0.553021
|
||
1A -> 13B = -0.105788
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 27.879970 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.553021
|
||
1A -> 5B = -0.822582
|
||
1A -> 14B = 0.105788
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 32.170279 eV f = 0.0000 <S**2> = 0.9972
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.388850
|
||
1A -> 6B = -0.905322
|
||
1A -> 12B = 0.148551
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 33.115602 eV f = 0.0000 <S**2> = 0.9958
|
||
-------------------------------------------------------------
|
||
2A -> 12B = -0.991797
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 38.200792 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 13B = -0.996690
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 38.200792 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 14B = -0.996690
|
||
|
||
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 = -0.6333325477
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.541 seconds
|
||
|
||
Total CPU time for QuAcK = 21.085 seconds
|
||
|