2677 lines
195 KiB
Plaintext
2677 lines
195 KiB
Plaintext
|
210 significant shell pairs computed in 0.000106 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.336322 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 2.5511302694
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------------------
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Nuclear repulsion energy = 0.3919831190
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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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Total CPU time for reading integrals = 1.148 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9247347603 | -0.7061507925 | 1.000000 |
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| 2 | -0.9435128217 | -0.6732329611 | 0.019925 |
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| 3 | -0.9456710093 | -0.6618458630 | 0.005853 |
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| 4 | -0.9459810692 | -0.6578591344 | 0.002409 |
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| 5 | -0.9460356187 | -0.6564388151 | 0.001215 |
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| 6 | -0.9460467149 | -0.6559239016 | 0.000604 |
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| 7 | -0.9460491697 | -0.6557342068 | 0.000299 |
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| 8 | -0.9460497365 | -0.6556633165 | 0.000147 |
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| 9 | -0.9460498701 | -0.6556364898 | 0.000072 |
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| 10 | -0.9460499019 | -0.6556262265 | 0.000036 |
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| 11 | -0.9460499095 | -0.6556222630 | 0.000017 |
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| 12 | -0.9460499113 | -0.6556207200 | 0.000009 |
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| 13 | -0.9460499118 | -0.6556201153 | 0.000004 |
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| 14 | -0.9460499119 | -0.6556198770 | 0.000002 |
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|
| 15 | -0.9460499119 | -0.6556197827 | 0.000001 |
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|
| 16 | -0.9460499119 | -0.6556197452 | 0.000000 |
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|
| 17 | -0.9460499119 | -0.6556197302 | 0.000000 |
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|
| 18 | -0.9460499119 | -0.6556197242 | 0.000000 |
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|
| 19 | -0.9460499119 | -0.6556197218 | 0.000000 |
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|
----------------------------------------------------------
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|
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|
-------------------------------------------------
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|
Summary
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|
-------------------------------------------------
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|
One-electron energy: -1.6606638619 au
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|
One-electron a energy: -1.6606638619 au
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|
One-electron b energy: 0.0000000000 au
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|
Kinetic energy: 1.1229207199 au
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|
Kinetic a energy: 1.1229207199 au
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|
Kinetic b energy: 0.0000000000 au
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|
Potential energy: -2.7835845818 au
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|
Potential a energy: -2.7835845818 au
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|
Potential b energy: 0.0000000000 au
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|
-------------------------------------------------
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|
Two-electron energy: 0.3226308309 au
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|
Two-electron aa energy: 0.3226308309 au
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|
Two-electron ab energy: 0.0000000000 au
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|
Two-electron bb energy: 0.0000000000 au
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|
Hartree energy: 0.9782505528 au
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|
Hartree aa energy: 0.9782505528 au
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|
Hartree ab energy: 0.0000000000 au
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|
Hartree bb energy: 0.0000000000 au
|
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|
Exchange energy: -0.6556197218 au
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|
Exchange a energy: -0.6556197218 au
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|
Exchange b energy: 0.0000000000 au
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|
-------------------------------------------------
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|
Electronic energy: -1.3380330309 au
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|
Nuclear repulsion: 0.3919831190 au
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|
UHF energy: -0.9460499119 au
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|||
|
-------------------------------------------------
|
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|
UHF HOMO a energy: -9.908126 eV
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|
UHF LUMO a energy: 5.771422 eV
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|||
|
UHF HOMOa-LUMOa gap: 15.679548 eV
|
|||
|
-------------------------------------------------
|
|||
|
UHF HOMO b energy: 0.000000 eV
|
|||
|
UHF LUMO b energy: -0.342163 eV
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|||
|
UHF HOMOb-LUMOb gap : 0.000000 eV
|
|||
|
-------------------------------------------------
|
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|
S (exact) : 3.000000
|
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|
S : 3.000000
|
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|
<S**2> (exact) : 2.000000
|
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|
<S**2> : 2.000000
|
|||
|
-------------------------------------------------
|
|||
|
Dipole moment (Debye)
|
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|
X Y Z Tot.
|
|||
|
0.000000 -0.000000 0.000000 0.000000
|
|||
|
-------------------------------------------------
|
|||
|
|
|||
|
-----------------------------------------
|
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|
UHF spin-up orbital coefficients
|
|||
|
-----------------------------------------
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|||
|
1 2 3 4 5
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|
1 0.72803654 -0.75726894 -0.09415602 -0.05199283 0.00000015
|
|||
|
2 -0.00223488 -0.00486131 -0.17362628 0.18090100 -0.00000007
|
|||
|
3 -0.04789458 -0.04363530 1.68910081 -1.82614432 0.00000061
|
|||
|
4 -0.10512797 -0.23242493 -1.15142978 2.51037776 -0.00000066
|
|||
|
5 0.00000001 -0.00000003 0.00000001 -0.00000005 -0.19697214
|
|||
|
6 -0.00000001 0.00000007 -0.00000001 0.00000010 0.40647497
|
|||
|
7 -0.00512174 0.00139647 0.04060378 0.12041072 -0.00000005
|
|||
|
8 -0.00000002 0.00000011 -0.00000002 0.00000018 0.70755003
|
|||
|
9 0.00000004 -0.00000023 0.00000005 -0.00000037 -1.46011194
|
|||
|
10 0.03129350 0.01008465 -0.13853929 -0.44744514 0.00000016
|
|||
|
11 0.00000003 -0.00000008 0.00000001 -0.00000010 -0.38610094
|
|||
|
12 -0.00000007 0.00000017 -0.00000003 0.00000021 0.79676429
|
|||
|
13 -0.00206132 0.01638854 0.07218029 0.20320839 -0.00000010
|
|||
|
14 0.00044021 -0.00055039 -0.01629548 0.01375484 -0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00103319
|
|||
|
17 0.00044021 -0.00055039 -0.01629548 0.01375484 -0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00213211
|
|||
|
19 0.00111328 0.00007249 -0.01398308 0.01365117 -0.00000000
|
|||
|
20 0.00132027 -0.00218138 -0.18623780 0.18222803 -0.00000006
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|||
|
22 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00320201
|
|||
|
23 0.00132027 -0.00218138 -0.18623780 0.18222803 -0.00000006
|
|||
|
24 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00660773
|
|||
|
25 0.00534545 -0.00048617 -0.18053874 0.17633869 -0.00000006
|
|||
|
26 0.00000001 -0.00000005 0.00000001 -0.00000007 -0.28596511
|
|||
|
27 -0.00000001 0.00000004 -0.00000001 0.00000007 0.26391072
|
|||
|
28 -0.00440571 -0.00046898 0.02184709 0.07850214 -0.00000003
|
|||
|
29 0.00000000 -0.00000002 0.00000000 -0.00000003 -0.12788748
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 -0.00000002 0.00000000 -0.00000003 -0.12986135
|
|||
|
32 -0.00000002 0.00000010 -0.00000002 0.00000015 0.59012232
|
|||
|
33 -0.00440571 -0.00046898 0.02184709 0.07850214 -0.00000003
|
|||
|
34 -0.00000001 0.00000004 -0.00000001 0.00000007 0.26798402
|
|||
|
35 -0.00907440 -0.00110727 0.06172319 0.17833318 -0.00000007
|
|||
|
36 0.72803654 0.75726894 -0.09415602 0.05199283 -0.00000015
|
|||
|
37 -0.00223488 0.00486131 -0.17362628 -0.18090100 0.00000007
|
|||
|
38 -0.04789458 0.04363530 1.68910081 1.82614432 -0.00000061
|
|||
|
39 -0.10512797 0.23242493 -1.15142978 -2.51037776 0.00000066
|
|||
|
40 -0.00000001 -0.00000003 -0.00000001 -0.00000005 -0.19697214
|
|||
|
41 0.00000001 0.00000007 0.00000001 0.00000010 0.40647497
|
|||
|
42 0.00512174 0.00139647 -0.04060378 0.12041072 -0.00000005
|
|||
|
43 0.00000002 0.00000011 0.00000002 0.00000018 0.70755003
|
|||
|
44 -0.00000004 -0.00000023 -0.00000005 -0.00000037 -1.46011194
|
|||
|
45 -0.03129350 0.01008465 0.13853929 -0.44744514 0.00000016
|
|||
|
46 -0.00000003 -0.00000008 -0.00000001 -0.00000010 -0.38610094
|
|||
|
47 0.00000007 0.00000017 0.00000003 0.00000021 0.79676429
|
|||
|
48 0.00206132 0.01638854 -0.07218029 0.20320839 -0.00000010
|
|||
|
49 0.00044021 0.00055039 -0.01629548 -0.01375484 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00103319
|
|||
|
52 0.00044021 0.00055039 -0.01629548 -0.01375484 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00213211
|
|||
|
54 0.00111328 -0.00007249 -0.01398308 -0.01365117 0.00000000
|
|||
|
55 0.00132027 0.00218138 -0.18623780 -0.18222803 0.00000006
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00320201
|
|||
|
58 0.00132027 0.00218138 -0.18623780 -0.18222803 0.00000006
|
|||
|
59 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00660773
|
|||
|
60 0.00534545 0.00048617 -0.18053874 -0.17633869 0.00000006
|
|||
|
61 -0.00000001 -0.00000005 -0.00000001 -0.00000007 -0.28596511
|
|||
|
62 0.00000001 0.00000004 0.00000001 0.00000007 0.26391072
|
|||
|
63 0.00440571 -0.00046898 -0.02184709 0.07850214 -0.00000003
|
|||
|
64 -0.00000000 -0.00000002 -0.00000000 -0.00000003 -0.12788748
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -0.00000000 -0.00000002 -0.00000000 -0.00000003 -0.12986135
|
|||
|
67 0.00000002 0.00000010 0.00000002 0.00000015 0.59012232
|
|||
|
68 0.00440571 -0.00046898 -0.02184709 0.07850214 -0.00000003
|
|||
|
69 0.00000001 0.00000004 0.00000001 0.00000007 0.26798402
|
|||
|
70 0.00907440 -0.00110727 -0.06172319 0.17833318 -0.00000007
|
|||
|
6 7 8 9 10
|
|||
|
1 0.00000000 0.09674001 -0.00000001 -0.00000000 0.56882633
|
|||
|
2 -0.00000000 0.04724922 0.00000002 0.00000000 -0.09680971
|
|||
|
3 0.00000000 -0.95595826 -0.00000018 -0.00000001 1.19105471
|
|||
|
4 -0.00000000 0.38404946 0.00000007 0.00000001 1.13862323
|
|||
|
5 0.40647497 -0.00000003 0.29363980 -0.50882730 -0.00000001
|
|||
|
6 0.19697214 0.00000005 -0.50882730 -0.29363980 0.00000003
|
|||
|
7 -0.00000000 0.52290097 0.00000007 0.00000001 0.70902413
|
|||
|
8 -1.46011194 0.00000009 -1.06548178 1.84629678 0.00000005
|
|||
|
9 -0.70755003 -0.00000019 1.84629678 1.06548178 -0.00000010
|
|||
|
10 0.00000000 -1.87390195 -0.00000024 -0.00000002 -2.64571703
|
|||
|
11 0.79676429 -0.00000006 0.69137159 -1.19802813 -0.00000001
|
|||
|
12 0.38610094 0.00000013 -1.19802813 -0.69137159 0.00000003
|
|||
|
13 -0.00000000 1.07947973 0.00000013 0.00000001 2.91668218
|
|||
|
14 0.00000000 0.00536636 0.00000000 0.00000000 0.01612035
|
|||
|
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00213211 0.00000000 -0.00147120 0.00254934 0.00000000
|
|||
|
17 -0.00000000 0.00536636 0.00000000 0.00000000 0.01612035
|
|||
|
18 0.00103319 -0.00000000 0.00254934 0.00147120 -0.00000000
|
|||
|
19 0.00000000 0.01592957 0.00000000 0.00000000 -0.02210779
|
|||
|
20 -0.00000000 0.07264781 0.00000002 0.00000000 -0.02763161
|
|||
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
22 -0.00660773 -0.00000000 0.00601432 -0.01042179 0.00000000
|
|||
|
23 0.00000000 0.07264781 0.00000002 0.00000000 -0.02763161
|
|||
|
24 -0.00320201 0.00000000 -0.01042179 -0.00601432 -0.00000000
|
|||
|
25 -0.00000000 0.07739748 0.00000002 0.00000000 0.16424876
|
|||
|
26 0.59012232 -0.00000004 0.42499055 -0.73643558 -0.00000002
|
|||
|
27 0.12788748 0.00000003 -0.32934400 -0.19006155 0.00000002
|
|||
|
28 0.00000000 0.33258292 0.00000004 0.00000000 0.45250061
|
|||
|
29 0.26391072 -0.00000002 0.19006155 -0.32934400 -0.00000001
|
|||
|
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
31 0.26798402 -0.00000002 0.18957451 -0.32850004 -0.00000001
|
|||
|
32 0.28596511 0.00000008 -0.73643558 -0.42499055 0.00000004
|
|||
|
33 -0.00000000 0.33258292 0.00000004 0.00000000 0.45250061
|
|||
|
34 0.12986135 0.00000003 -0.32850004 -0.18957451 0.00000002
|
|||
|
35 -0.00000000 0.76206575 0.00000009 0.00000001 1.03087424
|
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24 0.00000000 -0.02467999 -0.86949924 -0.00000001 0.00000000
|
|||
|
25 0.47291100 0.00000000 0.00000000 -0.23773092 -2.83000729
|
|||
|
26 0.00000001 0.68421704 -0.01942092 -0.00000002 0.00000001
|
|||
|
27 -0.00000001 0.00868530 0.30599116 0.00000002 -0.00000001
|
|||
|
28 0.82545127 0.00000001 -0.00000002 0.34235635 3.19667296
|
|||
|
29 0.00000001 0.30599116 -0.00868530 -0.00000001 0.00000000
|
|||
|
30 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 -0.29163149 0.00827771 -0.00000000 0.00000000
|
|||
|
32 -0.00000003 0.01942092 0.68421704 0.00000003 -0.00000002
|
|||
|
33 0.82545127 0.00000001 -0.00000002 0.34235635 3.19667296
|
|||
|
34 -0.00000001 -0.00827771 -0.29163149 0.00000000 -0.00000001
|
|||
|
35 1.42683907 0.00000002 -0.00000004 0.12205755 4.78786997
|
|||
|
36 -0.20975803 0.00000001 -0.00000003 4.23759322 -3.61667486
|
|||
|
37 0.10445167 -0.00000000 0.00000001 -0.65504597 1.08712066
|
|||
|
38 -1.41765839 -0.00000001 0.00000003 -3.13530752 3.75237406
|
|||
|
39 -0.04886947 -0.00000000 0.00000001 -1.11531012 0.81014773
|
|||
|
40 0.00000001 -0.24206895 0.00687092 0.00000001 0.00000000
|
|||
|
41 -0.00000001 -0.00687092 -0.24206895 -0.00000002 -0.00000000
|
|||
|
42 0.69027210 -0.00000001 0.00000002 -0.20647377 3.51543093
|
|||
|
43 -0.00000003 0.88671333 -0.02516860 -0.00000003 -0.00000002
|
|||
|
44 0.00000005 0.02516860 0.88671333 0.00000006 0.00000004
|
|||
|
45 -3.23618341 0.00000004 -0.00000008 0.48066293 -13.62986504
|
|||
|
46 0.00000000 0.22722792 -0.00644967 0.00000000 0.00000000
|
|||
|
47 -0.00000000 0.00644967 0.22722792 -0.00000000 -0.00000000
|
|||
|
48 1.28317150 -0.00000000 0.00000000 0.17736476 -0.69357500
|
|||
|
49 -0.32451979 0.00000000 0.00000000 -0.58337541 0.32363291
|
|||
|
50 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -0.00000000 0.87249582 -0.02476505 -0.00000000 -0.00000000
|
|||
|
52 -0.32451979 -0.00000000 -0.00000000 -0.58337541 0.32363291
|
|||
|
53 0.00000001 0.02476505 0.87249582 0.00000000 0.00000001
|
|||
|
54 0.94683686 0.00000000 -0.00000000 0.70095653 -0.38286732
|
|||
|
55 0.44385755 0.00000000 -0.00000001 0.68324306 -0.57618042
|
|||
|
56 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 -0.86949924 0.02467999 0.00000000 0.00000000
|
|||
|
58 0.44385755 0.00000000 -0.00000001 0.68324306 -0.57618042
|
|||
|
59 -0.00000000 -0.02467999 -0.86949924 -0.00000001 -0.00000000
|
|||
|
60 -0.47291100 0.00000000 0.00000000 -0.23773092 2.83000729
|
|||
|
61 0.00000001 -0.68421704 0.01942092 0.00000002 0.00000001
|
|||
|
62 -0.00000001 -0.00868530 -0.30599116 -0.00000002 -0.00000001
|
|||
|
63 0.82545127 -0.00000001 0.00000002 -0.34235635 3.19667296
|
|||
|
64 0.00000001 -0.30599116 0.00868530 0.00000001 0.00000000
|
|||
|
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.29163149 -0.00827771 0.00000000 0.00000000
|
|||
|
67 -0.00000003 -0.01942092 -0.68421704 -0.00000003 -0.00000002
|
|||
|
68 0.82545127 -0.00000001 0.00000002 -0.34235635 3.19667296
|
|||
|
69 -0.00000001 0.00827771 0.29163149 -0.00000000 -0.00000001
|
|||
|
70 1.42683907 -0.00000002 0.00000004 -0.12205755 4.78786997
|
|||
|
61 62 63 64 65
|
|||
|
1 0.70600122 -0.00000025 0.00000014 -0.00000036 0.00000015
|
|||
|
2 -0.11626549 0.00000005 -0.00000003 0.00000010 -0.00000004
|
|||
|
3 -0.63626162 0.00000018 -0.00000010 0.00000023 -0.00000010
|
|||
|
4 -0.14687176 0.00000006 -0.00000004 0.00000010 -0.00000004
|
|||
|
5 0.00000002 -0.75272450 -0.54288359 -0.04256425 1.10022378
|
|||
|
6 -0.00000004 0.54288359 -0.75272450 1.10022378 0.04256425
|
|||
|
7 1.17957118 0.00000010 -0.00000005 0.00000006 -0.00000002
|
|||
|
8 -0.00000011 5.07667823 3.66142629 0.26587690 -6.87252986
|
|||
|
9 0.00000023 -3.66142629 5.07667823 -6.87252986 -0.26587690
|
|||
|
10 -6.92511697 -0.00000037 0.00000020 -0.00000030 0.00000013
|
|||
|
11 0.00000001 -0.35028404 -0.25263354 -0.02284413 0.59048750
|
|||
|
12 -0.00000002 0.25263354 -0.35028404 0.59048750 0.02284413
|
|||
|
13 0.51636653 0.00000000 -0.00000000 0.00000002 -0.00000001
|
|||
|
14 0.01355419 0.00000001 -0.00000000 0.00000000 -0.00000000
|
|||
|
15 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
|||
|
16 -0.00000000 -0.02158353 -0.01556657 0.00122124 -0.03156735
|
|||
|
17 0.01355419 0.00000001 -0.00000001 0.00000001 -0.00000000
|
|||
|
18 0.00000001 0.01556657 -0.02158353 -0.03156735 -0.00122124
|
|||
|
19 0.00242113 0.00000001 -0.00000001 0.00000002 -0.00000001
|
|||
|
20 0.07808984 -0.00000002 0.00000001 -0.00000002 0.00000001
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|||
|
22 0.00000000 -0.00305758 -0.00220521 -0.00022147 0.00572475
|
|||
|
23 0.07808984 -0.00000002 0.00000001 -0.00000002 0.00000001
|
|||
|
24 -0.00000000 0.00220521 -0.00305758 0.00572475 0.00022147
|
|||
|
25 0.03587913 -0.00000009 0.00000005 -0.00000003 0.00000001
|
|||
|
26 0.00000006 -2.87749061 -2.07531762 -0.14648411 3.78640047
|
|||
|
27 -0.00000006 0.92811026 -1.28685292 1.69332977 0.06550969
|
|||
|
28 1.83269456 0.00000008 -0.00000005 0.00000008 -0.00000004
|
|||
|
29 0.00000003 -1.28685292 -0.92811026 -0.06550969 1.69332977
|
|||
|
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|||
|
31 0.00000003 -1.26701233 -0.91380073 -0.06588847 1.70312067
|
|||
|
32 -0.00000013 2.07531762 -2.87749061 3.78640047 0.14648411
|
|||
|
33 1.83269456 0.00000008 -0.00000005 0.00000008 -0.00000004
|
|||
|
34 -0.00000006 0.91380073 -1.26701233 1.70312067 0.06588847
|
|||
|
35 3.71485396 0.00000013 -0.00000007 0.00000015 -0.00000007
|
|||
|
36 0.70600122 0.00000025 -0.00000014 -0.00000036 0.00000015
|
|||
|
37 -0.11626549 -0.00000005 0.00000003 0.00000010 -0.00000004
|
|||
|
38 -0.63626162 -0.00000018 0.00000010 0.00000023 -0.00000010
|
|||
|
39 -0.14687176 -0.00000006 0.00000004 0.00000010 -0.00000004
|
|||
|
40 -0.00000002 -0.75272450 -0.54288359 0.04256425 -1.10022378
|
|||
|
41 0.00000004 0.54288359 -0.75272450 -1.10022378 -0.04256425
|
|||
|
42 -1.17957118 0.00000010 -0.00000005 -0.00000006 0.00000003
|
|||
|
43 0.00000011 5.07667823 3.66142629 -0.26587690 6.87252986
|
|||
|
44 -0.00000023 -3.66142629 5.07667823 6.87252986 0.26587690
|
|||
|
45 6.92511697 -0.00000037 0.00000020 0.00000030 -0.00000013
|
|||
|
46 -0.00000001 -0.35028404 -0.25263354 0.02284413 -0.59048750
|
|||
|
47 0.00000002 0.25263354 -0.35028404 -0.59048750 -0.02284413
|
|||
|
48 -0.51636653 0.00000000 -0.00000000 -0.00000002 0.00000001
|
|||
|
49 0.01355419 -0.00000001 0.00000000 0.00000000 -0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|||
|
51 -0.00000000 0.02158353 0.01556657 0.00122124 -0.03156735
|
|||
|
52 0.01355419 -0.00000001 0.00000001 0.00000001 -0.00000000
|
|||
|
53 0.00000001 -0.01556657 0.02158353 -0.03156735 -0.00122124
|
|||
|
54 0.00242113 -0.00000001 0.00000001 0.00000002 -0.00000001
|
|||
|
55 0.07808984 0.00000002 -0.00000001 -0.00000002 0.00000001
|
|||
|
56 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
|||
|
57 0.00000000 0.00305758 0.00220521 -0.00022147 0.00572475
|
|||
|
58 0.07808984 0.00000002 -0.00000001 -0.00000002 0.00000001
|
|||
|
59 -0.00000000 -0.00220521 0.00305758 0.00572475 0.00022147
|
|||
|
60 0.03587913 0.00000009 -0.00000005 -0.00000003 0.00000001
|
|||
|
61 -0.00000006 -2.87749061 -2.07531762 0.14648411 -3.78640047
|
|||
|
62 0.00000006 0.92811026 -1.28685292 -1.69332977 -0.06550969
|
|||
|
63 -1.83269456 0.00000008 -0.00000005 -0.00000008 0.00000004
|
|||
|
64 -0.00000003 -1.28685292 -0.92811026 0.06550969 -1.69332977
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|||
|
66 -0.00000003 -1.26701233 -0.91380073 0.06588847 -1.70312067
|
|||
|
67 0.00000013 2.07531762 -2.87749061 -3.78640047 -0.14648411
|
|||
|
68 -1.83269456 0.00000008 -0.00000005 -0.00000008 0.00000004
|
|||
|
69 0.00000006 0.91380073 -1.26701233 -1.70312067 -0.06588847
|
|||
|
70 -3.71485396 0.00000013 -0.00000007 -0.00000015 0.00000007
|
|||
|
66 67 68 69 70
|
|||
|
1 8.87774129 9.44869815 1.48368399 -54.43561698 -57.02195368
|
|||
|
2 -1.46994074 -2.27090863 -0.48063133 26.46815632 27.28873704
|
|||
|
3 -5.94459489 -5.97447589 -0.41072625 31.86214971 34.43918595
|
|||
|
4 -2.28041982 -2.56435050 -0.14681885 15.42377360 15.79179236
|
|||
|
5 -0.00000002 -0.00000002 -0.00000000 0.00000000 0.00000000
|
|||
|
6 0.00000003 0.00000004 0.00000000 -0.00000000 -0.00000000
|
|||
|
7 -2.02471436 -0.35956580 -0.65922047 0.10077586 0.65925683
|
|||
|
8 0.00000009 0.00000012 0.00000001 -0.00000000 -0.00000000
|
|||
|
9 -0.00000019 -0.00000025 -0.00000002 0.00000001 0.00000001
|
|||
|
10 7.70430015 1.16531522 -0.42570071 -0.16072166 -2.70105100
|
|||
|
11 -0.00000001 -0.00000001 -0.00000000 0.00000000 0.00000000
|
|||
|
12 0.00000001 0.00000002 0.00000000 -0.00000000 -0.00000000
|
|||
|
13 -0.01703441 0.03038012 1.14766819 -0.05402395 0.48232479
|
|||
|
14 -0.44823549 -0.21630613 0.05543216 -3.52039976 -3.65740798
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
17 -0.44823549 -0.21630613 0.05543216 -3.52039976 -3.65740798
|
|||
|
18 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 -0.55774754 -0.80097130 0.04284457 -3.49025342 -3.61132189
|
|||
|
20 0.55444720 0.42554141 0.02540625 -3.26538407 -3.53308310
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.55444720 0.42554141 0.02540625 -3.26538407 -3.53308310
|
|||
|
24 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
25 2.19853966 0.83676780 1.87718095 -3.28506579 -3.76747619
|
|||
|
26 -0.00000005 -0.00000006 -0.00000000 0.00000000 0.00000000
|
|||
|
27 0.00000005 0.00000006 0.00000000 -0.00000000 -0.00000000
|
|||
|
28 -1.71574920 -0.45013121 0.08531139 0.13461583 0.48530258
|
|||
|
29 -0.00000002 -0.00000003 -0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 -0.00000002 -0.00000003 -0.00000000 0.00000000 0.00000000
|
|||
|
32 0.00000011 0.00000013 0.00000001 -0.00000000 -0.00000000
|
|||
|
33 -1.71574920 -0.45013121 0.08531139 0.13461583 0.48530258
|
|||
|
34 0.00000005 0.00000006 0.00000000 -0.00000000 -0.00000000
|
|||
|
35 -2.74843982 -0.48210255 1.93995256 0.02102873 1.23788946
|
|||
|
36 -8.87774129 9.44869815 -1.48368399 -54.43561698 57.02195367
|
|||
|
37 1.46994074 -2.27090863 0.48063133 26.46815632 -27.28873704
|
|||
|
38 5.94459489 -5.97447589 0.41072625 31.86214971 -34.43918595
|
|||
|
39 2.28041982 -2.56435050 0.14681885 15.42377360 -15.79179236
|
|||
|
40 -0.00000002 0.00000002 -0.00000000 -0.00000000 0.00000000
|
|||
|
41 0.00000003 -0.00000004 0.00000000 0.00000000 -0.00000000
|
|||
|
42 -2.02471436 0.35956580 -0.65922047 -0.10077586 0.65925683
|
|||
|
43 0.00000009 -0.00000012 0.00000001 0.00000000 -0.00000000
|
|||
|
44 -0.00000019 0.00000025 -0.00000002 -0.00000001 0.00000001
|
|||
|
45 7.70430015 -1.16531522 -0.42570071 0.16072166 -2.70105100
|
|||
|
46 -0.00000001 0.00000001 -0.00000000 -0.00000000 0.00000000
|
|||
|
47 0.00000001 -0.00000002 0.00000000 0.00000000 -0.00000000
|
|||
|
48 -0.01703441 -0.03038012 1.14766819 0.05402395 0.48232479
|
|||
|
49 0.44823549 -0.21630613 -0.05543216 -3.52039977 3.65740798
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.44823549 -0.21630613 -0.05543216 -3.52039977 3.65740798
|
|||
|
53 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
54 0.55774754 -0.80097130 -0.04284457 -3.49025342 3.61132189
|
|||
|
55 -0.55444720 0.42554141 -0.02540625 -3.26538407 3.53308310
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
58 -0.55444720 0.42554141 -0.02540625 -3.26538407 3.53308310
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 -2.19853966 0.83676780 -1.87718095 -3.28506579 3.76747619
|
|||
|
61 -0.00000005 0.00000006 -0.00000000 -0.00000000 0.00000000
|
|||
|
62 0.00000005 -0.00000006 0.00000000 0.00000000 -0.00000000
|
|||
|
63 -1.71574920 0.45013121 0.08531139 -0.13461583 0.48530258
|
|||
|
64 -0.00000002 0.00000003 -0.00000000 -0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -0.00000002 0.00000003 -0.00000000 -0.00000000 0.00000000
|
|||
|
67 0.00000011 -0.00000013 0.00000001 0.00000000 -0.00000000
|
|||
|
68 -1.71574920 0.45013121 0.08531139 -0.13461583 0.48530258
|
|||
|
69 0.00000005 -0.00000006 0.00000000 0.00000000 -0.00000000
|
|||
|
70 -2.74843982 0.48210255 1.93995256 -0.02102873 1.23788946
|
|||
|
|
|||
|
-----------------------------------------
|
|||
|
UHF spin-down orbital coefficients
|
|||
|
-----------------------------------------
|
|||
|
1 2 3 4 5
|
|||
|
1 0.55164086 0.48173312 0.02323011 0.18415064 -0.00000000
|
|||
|
2 -0.01003166 0.05326447 0.25345996 -0.28082874 0.00000000
|
|||
|
3 -0.38750159 -0.75664192 -1.96115848 2.12974607 -0.00000002
|
|||
|
4 0.32155465 1.58767302 1.13933024 -2.08778831 0.00000002
|
|||
|
5 -0.00000001 -0.00000001 -0.00000001 -0.00000013 0.44904924
|
|||
|
6 0.00000001 0.00000003 0.00000002 0.00000027 0.22307069
|
|||
|
7 0.00460514 0.05569810 -0.03686077 -0.15295839 0.00000000
|
|||
|
8 0.00000002 0.00000005 0.00000003 0.00000046 -1.63180568
|
|||
|
9 -0.00000005 -0.00000010 -0.00000007 -0.00000096 -0.81061940
|
|||
|
10 -0.00790839 -0.21578097 0.12757310 0.56247312 -0.00000001
|
|||
|
11 -0.00000002 -0.00000003 -0.00000000 -0.00000025 0.82766545
|
|||
|
12 0.00000005 0.00000006 0.00000001 0.00000052 0.41115292
|
|||
|
13 0.02393513 0.10648193 -0.05515236 -0.28412855 0.00000000
|
|||
|
14 0.00469419 0.00738506 0.01766559 -0.01417839 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|||
|
16 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00210169
|
|||
|
17 0.00469419 0.00738506 0.01766559 -0.01417839 -0.00000000
|
|||
|
18 -0.00000000 0.00000000 0.00000000 0.00000000 0.00104404
|
|||
|
19 0.00479227 0.00664638 0.01526627 -0.01361284 0.00000000
|
|||
|
20 0.03532691 0.07983974 0.22073700 -0.21763427 -0.00000001
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
|||
|
22 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00754854
|
|||
|
23 0.03532691 0.07983974 0.22073700 -0.21763427 0.00000001
|
|||
|
24 0.00000000 -0.00000001 -0.00000000 -0.00000001 -0.00374983
|
|||
|
25 0.03719129 0.07752260 0.21633766 -0.21208649 0.00000000
|
|||
|
26 -0.00000001 -0.00000002 -0.00000001 -0.00000019 0.65411717
|
|||
|
27 0.00000001 0.00000002 0.00000001 0.00000017 0.14531789
|
|||
|
28 0.00277825 0.03727340 -0.01883508 -0.09881469 0.00000000
|
|||
|
29 -0.00000000 -0.00000001 -0.00000001 -0.00000008 0.29253009
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 -0.00000000 -0.00000001 -0.00000001 -0.00000008 0.29664233
|
|||
|
32 0.00000002 0.00000004 0.00000002 0.00000039 0.32494069
|
|||
|
33 0.00277825 0.03727340 -0.01883508 -0.09881469 0.00000000
|
|||
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|
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26 0.00000008 0.00000009 -0.00000000 0.00000000 0.00000000
|
|||
|
27 -0.00000008 -0.00000009 0.00000000 -0.00000000 -0.00000000
|
|||
|
28 1.63074086 0.42802659 0.09757694 0.13480961 0.48549312
|
|||
|
29 0.00000004 0.00000004 -0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000004 0.00000004 -0.00000000 0.00000000 0.00000000
|
|||
|
32 -0.00000017 -0.00000019 0.00000001 -0.00000000 -0.00000000
|
|||
|
33 1.63074086 0.42802659 0.09757694 0.13480961 0.48549312
|
|||
|
34 -0.00000008 -0.00000009 0.00000000 -0.00000000 -0.00000000
|
|||
|
35 2.61001725 0.44606699 1.95385392 0.02138266 1.23845404
|
|||
|
36 8.95148125 -9.49553827 -1.47424111 -54.43777760 57.02427499
|
|||
|
37 -1.48926931 2.27220402 0.48247364 26.46845787 -27.28898638
|
|||
|
38 -6.00024180 5.99971788 0.40984638 31.86263664 -34.43987032
|
|||
|
39 -2.29830161 2.57816822 0.14544683 15.42451913 -15.79262990
|
|||
|
40 0.00000002 -0.00000003 -0.00000000 -0.00000000 0.00000000
|
|||
|
41 -0.00000005 0.00000006 0.00000000 0.00000000 -0.00000000
|
|||
|
42 1.93189821 -0.34454816 -0.64827830 -0.10098805 0.65944285
|
|||
|
43 -0.00000015 0.00000017 0.00000001 0.00000000 -0.00000000
|
|||
|
44 0.00000031 -0.00000035 -0.00000002 -0.00000001 0.00000001
|
|||
|
45 -7.33645992 1.09350108 -0.47623692 0.16149069 -2.70201873
|
|||
|
46 0.00000001 -0.00000001 -0.00000000 -0.00000000 0.00000000
|
|||
|
47 -0.00000002 0.00000003 0.00000000 0.00000000 -0.00000000
|
|||
|
48 0.02150434 0.03281558 1.14070783 0.05393791 0.48239907
|
|||
|
49 -0.45526031 0.22384825 -0.05600212 -3.52029644 3.65728468
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 -0.45526031 0.22384825 -0.05600212 -3.52029644 3.65728468
|
|||
|
53 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
|||
|
54 -0.55396570 0.79408831 -0.04657296 -3.49010695 3.61109803
|
|||
|
55 0.55870500 -0.42858948 -0.02605007 -3.26512533 3.53286711
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|||
|
58 0.55870500 -0.42858948 -0.02605007 -3.26512533 3.53286711
|
|||
|
59 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 2.12830115 -0.82812923 -1.85875552 -3.28485251 3.76733365
|
|||
|
61 0.00000008 -0.00000009 -0.00000000 -0.00000000 0.00000000
|
|||
|
62 -0.00000008 0.00000009 0.00000000 0.00000000 -0.00000000
|
|||
|
63 1.63074086 -0.42802659 0.09757694 -0.13480961 0.48549312
|
|||
|
64 0.00000004 -0.00000004 -0.00000000 -0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000004 -0.00000004 -0.00000000 -0.00000000 0.00000000
|
|||
|
67 -0.00000017 0.00000019 0.00000001 0.00000000 -0.00000000
|
|||
|
68 1.63074086 -0.42802659 0.09757694 -0.13480961 0.48549312
|
|||
|
69 -0.00000008 0.00000009 0.00000000 0.00000000 -0.00000000
|
|||
|
70 2.61001725 -0.44606699 1.95385392 -0.02138266 1.23845404
|
|||
|
|
|||
|
---------------------------------------
|
|||
|
UHF spin-up orbital energies
|
|||
|
---------------------------------------
|
|||
|
1
|
|||
|
1 -0.65128528
|
|||
|
2 -0.36411692
|
|||
|
3 0.21209586
|
|||
|
4 0.27446609
|
|||
|
5 0.39052912
|
|||
|
6 0.39052912
|
|||
|
7 0.57164017
|
|||
|
8 0.63020713
|
|||
|
9 0.63020713
|
|||
|
10 0.94333407
|
|||
|
11 1.09783165
|
|||
|
12 1.17776011
|
|||
|
13 1.66893820
|
|||
|
14 1.67513763
|
|||
|
15 1.67513763
|
|||
|
16 1.90063380
|
|||
|
17 1.90063380
|
|||
|
18 1.94132526
|
|||
|
19 1.94132526
|
|||
|
20 2.01018452
|
|||
|
21 2.01018452
|
|||
|
22 2.23811437
|
|||
|
23 2.23811437
|
|||
|
24 2.32580925
|
|||
|
25 2.69666642
|
|||
|
26 2.82732369
|
|||
|
27 2.82732369
|
|||
|
28 3.03751119
|
|||
|
29 3.08093792
|
|||
|
30 3.89380173
|
|||
|
31 4.39460123
|
|||
|
32 4.39460123
|
|||
|
33 4.40458259
|
|||
|
34 4.51140519
|
|||
|
35 4.51140519
|
|||
|
36 4.95563562
|
|||
|
37 5.64165842
|
|||
|
38 5.64165842
|
|||
|
39 5.68611685
|
|||
|
40 5.68611685
|
|||
|
41 5.97210637
|
|||
|
42 5.97210637
|
|||
|
43 6.10624063
|
|||
|
44 6.10624063
|
|||
|
45 6.25638646
|
|||
|
46 6.52141690
|
|||
|
47 6.52141690
|
|||
|
48 7.58936384
|
|||
|
49 7.58936384
|
|||
|
50 8.06090329
|
|||
|
51 8.06090329
|
|||
|
52 8.21430368
|
|||
|
53 8.21430368
|
|||
|
54 8.26440053
|
|||
|
55 8.26440053
|
|||
|
56 8.58024537
|
|||
|
57 8.58876296
|
|||
|
58 8.58876296
|
|||
|
59 9.05535507
|
|||
|
60 9.20324213
|
|||
|
61 9.60788815
|
|||
|
62 9.65035861
|
|||
|
63 9.65035861
|
|||
|
64 9.76013355
|
|||
|
65 9.76013355
|
|||
|
66 9.77251149
|
|||
|
67 9.93912416
|
|||
|
68 10.72117975
|
|||
|
69 22.59693940
|
|||
|
70 23.98031276
|
|||
|
|
|||
|
---------------------------------------
|
|||
|
UHF spin-down orbital energies
|
|||
|
---------------------------------------
|
|||
|
1
|
|||
|
1 -0.01257426
|
|||
|
2 0.13920851
|
|||
|
3 0.29241365
|
|||
|
4 0.42963679
|
|||
|
5 0.46430505
|
|||
|
6 0.46430505
|
|||
|
7 0.66780598
|
|||
|
8 0.69501021
|
|||
|
9 0.69501021
|
|||
|
10 1.00361187
|
|||
|
11 1.18403480
|
|||
|
12 1.26592365
|
|||
|
13 1.74188933
|
|||
|
14 1.74188933
|
|||
|
15 1.76627238
|
|||
|
16 1.94783253
|
|||
|
17 1.94783253
|
|||
|
18 2.01551933
|
|||
|
19 2.01551933
|
|||
|
20 2.07058525
|
|||
|
21 2.07058525
|
|||
|
22 2.28368019
|
|||
|
23 2.28368019
|
|||
|
24 2.40028970
|
|||
|
25 2.74593945
|
|||
|
26 2.86943222
|
|||
|
27 2.86943222
|
|||
|
28 3.12282193
|
|||
|
29 3.15010769
|
|||
|
30 3.94505836
|
|||
|
31 4.44676736
|
|||
|
32 4.44676736
|
|||
|
33 4.44990014
|
|||
|
34 4.56086514
|
|||
|
35 4.56086514
|
|||
|
36 4.99865744
|
|||
|
37 5.67904783
|
|||
|
38 5.67904783
|
|||
|
39 5.72217055
|
|||
|
40 5.72217055
|
|||
|
41 6.00546034
|
|||
|
42 6.00546034
|
|||
|
43 6.13915185
|
|||
|
44 6.13915185
|
|||
|
45 6.30157482
|
|||
|
46 6.55411440
|
|||
|
47 6.55411440
|
|||
|
48 7.62399840
|
|||
|
49 7.62399840
|
|||
|
50 8.10802672
|
|||
|
51 8.10802672
|
|||
|
52 8.26035093
|
|||
|
53 8.26035093
|
|||
|
54 8.31111887
|
|||
|
55 8.31111887
|
|||
|
56 8.62592811
|
|||
|
57 8.63006688
|
|||
|
58 8.63006688
|
|||
|
59 9.10145105
|
|||
|
60 9.23770317
|
|||
|
61 9.65509242
|
|||
|
62 9.69670801
|
|||
|
63 9.69670801
|
|||
|
64 9.80562947
|
|||
|
65 9.80562947
|
|||
|
66 9.83196218
|
|||
|
67 9.99844863
|
|||
|
68 10.76166181
|
|||
|
69 22.61049888
|
|||
|
70 23.99453357
|
|||
|
|
|||
|
Total CPU time for UHF = 1.498 seconds
|
|||
|
|
|||
|
|
|||
|
AO to MO transformation... Please be patient
|
|||
|
|
|||
|
Total CPU time for AO to MO transformation = 14.998 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 | 0.589065 | 16.029286 |
|
|||
|
| 2 | 0.669667 | 18.222574 |
|
|||
|
| 3 | 0.776300 | 21.124189 |
|
|||
|
| 4 | 0.776300 | 21.124189 |
|
|||
|
| 5 | 0.890520 | 24.232280 |
|
|||
|
| 6 | 0.945114 | 25.717861 |
|
|||
|
| 7 | 0.993443 | 27.032959 |
|
|||
|
| 8 | 1.014698 | 27.611343 |
|
|||
|
| 9 | 1.014698 | 27.611343 |
|
|||
|
| 10 | 1.109019 | 30.177946 |
|
|||
|
| 11 | 1.109019 | 30.177946 |
|
|||
|
| 12 | 1.252305 | 34.076946 |
|
|||
|
| 13 | 1.304243 | 35.490249 |
|
|||
|
| 14 | 1.304243 | 35.490249 |
|
|||
|
| 15 | 1.351530 | 36.776996 |
|
|||
|
| 16 | 1.486248 | 40.442872 |
|
|||
|
| 17 | 1.572628 | 42.793394 |
|
|||
|
| 18 | 1.617519 | 44.014938 |
|
|||
|
| 19 | 1.797958 | 48.924921 |
|
|||
|
| 20 | 1.860958 | 50.639259 |
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
*** 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| -17.722375 -0.342163| 0.419089 -1.218870| 0.945530 0.971520| -17.326114 -1.526319|
|
|||
|
| 2| -9.908126 3.788056| -0.036307 -0.593816| 0.965007 0.985461| -9.943163 3.202873|
|
|||
|
| 3| 5.771422 7.956981| -0.168008 -0.888244| 0.993872 0.970710| 5.604444 7.094753|
|
|||
|
| 4| 7.468603 11.691012| -0.160230 -1.408780| 0.993164 0.949996| 7.309468 10.352677|
|
|||
|
| 5| 10.626839 12.634384| -0.446305 -0.762945| 0.985265 0.974168| 10.187110 11.891148|
|
|||
|
| 6| 10.626839 12.634384| -0.446305 -0.762945| 0.985265 0.974168| 10.187110 11.891148|
|
|||
|
| 7| 15.555121 18.171926| -0.483498 -0.839062| 0.984620 0.837584| 15.079059 17.469141|
|
|||
|
| 8| 17.148809 18.912191| -0.397336 -0.842663| 0.985877 0.883788| 16.757085 18.167455|
|
|||
|
| 9| 17.148809 18.912191| -0.397336 -0.842663| 0.985877 0.883788| 16.757085 18.167455|
|
|||
|
| 10| 25.669428 27.309670| -0.807030 -0.751933| 0.671178 0.798819| 25.127766 26.709011|
|
|||
|
| 11| 29.873521 32.219228| -2.257578 0.371916| 0.136365 0.171586| 29.565666 32.283043|
|
|||
|
| 12| 32.048485 34.447537| 0.769527 -1.719684| 0.161403 0.289656| 32.172689 33.949420|
|
|||
|
| 13| 45.414122 47.399223| -0.855767 -0.708896| 0.871985 0.269644| 44.667905 47.208074|
|
|||
|
| 14| 45.582817 47.399223| -1.639523 -0.708896| 0.215812 0.269644| 45.228988 47.208074|
|
|||
|
| 15| 45.582817 48.062720| -1.639523 -1.044932| 0.215812 0.645525| 45.228988 47.388189|
|
|||
|
| 16| 51.718880 53.003223| -1.145979 -1.004894| 0.585635 0.748228| 51.047755 52.251333|
|
|||
|
| 17| 51.718880 53.003223| -1.145979 -1.004894| 0.585635 0.748228| 51.047755 52.251333|
|
|||
|
| 18| 52.826151 54.845074| -1.197372 -1.754484| 0.777505 0.539763| 51.895188 53.898068|
|
|||
|
| 19| 52.826151 54.845074| -1.197372 -1.754484| 0.777505 0.539763| 51.895188 53.898068|
|
|||
|
| 20| 54.699907 56.343495| -0.600820 -0.709534| 0.909929 0.896947| 54.153203 55.707081|
|
|||
|
| 21| 54.699907 56.343495| -0.600820 -0.709534| 0.909929 0.896947| 54.153203 55.707081|
|
|||
|
| 22| 60.902194 62.142103| -0.831457 -0.339749| 0.935577 0.398962| 60.124302 62.006556|
|
|||
|
| 23| 60.902194 62.142103| -0.831457 -0.339749| 0.935577 0.398962| 60.124302 62.006556|
|
|||
|
| 24| 63.288493 65.315210| -1.272257 -1.596113| 0.686333 0.745327| 62.415302 64.125583|
|
|||
|
| 25| 73.380031 74.720818| -1.400989 -1.946890| 0.313823 0.302349| 72.940368 74.132179|
|
|||
|
| 26| 76.935396 78.081228| -2.471956 -1.777729| 0.243426 0.676281| 76.333658 76.878984|
|
|||
|
| 27| 76.935396 78.081228| -2.471956 -1.777729| 0.243426 0.676281| 76.333658 76.878984|
|
|||
|
| 28| 82.654890 84.976313| -0.282492 -2.547174| 0.083306 0.027696| 82.631356 84.905767|
|
|||
|
| 29| 83.836591 85.718796| 4.034235 4.553817| 0.152839 0.119784| 84.453181 86.264273|
|
|||
|
| 30| 105.955742 107.350506| -1.690298 -2.189968| 0.148392 0.259026| 105.704916 106.783247|
|
|||
|
| 31| 119.583191 121.002703| -0.660917 -1.435858| 0.236693 0.261619| 119.426756 120.627056|
|
|||
|
| 32| 119.583191 121.002703| -0.660917 -1.435858| 0.236693 0.261619| 119.426756 120.627056|
|
|||
|
| 33| 119.854797 121.087950| 0.544849 -2.651237| 0.037082 0.167368| 119.875001 120.644219|
|
|||
|
| 34| 122.761588 124.107462| -0.823786 -0.904862| 0.907393 0.894697| 122.014090 123.297885|
|
|||
|
| 35| 122.761588 124.107462| -0.823786 -0.904862| 0.907393 0.894697| 122.014090 123.297885|
|
|||
|
| 36| 134.849714 136.020397| -1.026199 -0.982991| 0.816100 0.716138| 134.012233 135.316440|
|
|||
|
| 37| 153.517345 154.534763| -0.826410 -0.732453| 0.666195 0.843135| 152.966795 153.917206|
|
|||
|
| 38| 153.517345 154.534763| -0.826410 -0.732453| 0.666195 0.843135| 152.966795 153.917206|
|
|||
|
| 39| 154.727121 155.708192| -0.367266 -0.439582| 0.818337 0.847110| 154.426573 155.335817|
|
|||
|
| 40| 154.727121 155.708192| -0.367266 -0.439582| 0.818337 0.847110| 154.426573 155.335817|
|
|||
|
| 41| 162.509292 163.416899| -0.812443 -0.850346| 0.954217 0.951875| 161.734045 162.607476|
|
|||
|
| 42| 162.509292 163.416899| -0.812443 -0.850346| 0.954217 0.951875| 161.734045 162.607476|
|
|||
|
| 43| 166.159271 167.054831| -0.931672 -0.984681| 0.950138 0.944905| 165.274054 166.124400|
|
|||
|
| 44| 166.159271 167.054831| -0.931672 -0.984681| 0.950138 0.944905| 165.274054 166.124400|
|
|||
|
| 45| 170.244947 171.474585| -0.864268 -0.859507| 0.852187 0.834899| 169.508429 170.756983|
|
|||
|
| 46| 177.456793 178.346537| -3.572852 -2.474718| 0.130569 0.308678| 176.990289 177.582645|
|
|||
|
| 47| 177.456793 178.346537| -3.572852 -2.474718| 0.130569 0.308678| 176.990289 177.582645|
|
|||
|
| 48| 206.517109 207.459563| -1.235874 -1.184594| 0.492180 0.483058| 205.908837 206.887336|
|
|||
|
| 49| 206.517109 207.459563| -1.235874 -1.184594| 0.492180 0.483058| 205.908837 206.887336|
|
|||
|
| 50| 219.348351 220.630645| -0.013001 -1.329417| 0.091347 0.276142| 219.347163 220.263538|
|
|||
|
| 51| 219.348351 220.630645| -0.013001 -1.329417| 0.091347 0.276142| 219.347163 220.263538|
|
|||
|
| 52| 223.522588 224.775598| -2.221483 -2.366842| 0.810711 0.790169| 221.721607 222.905391|
|
|||
|
| 53| 223.522588 224.775598| -2.221483 -2.366842| 0.810711 0.790169| 221.721607 222.905391|
|
|||
|
| 54| 224.885793 226.157064| -1.870727 -1.962625| 0.711996 0.719352| 223.553844 224.745246|
|
|||
|
| 55| 224.885793 226.157064| -1.870727 -1.962625| 0.711996 0.719352| 223.553844 224.745246|
|
|||
|
| 56| 233.480369 234.723460| -1.722024 -1.877164| 0.683268 0.500625| 232.303764 233.783703|
|
|||
|
| 57| 233.712144 234.836081| -2.228895 -2.818745| 0.733189 0.295572| 232.077943 234.002940|
|
|||
|
| 58| 233.712144 234.836081| -2.228895 -2.818745| 0.733189 0.295572| 232.077943 234.002940|
|
|||
|
| 59| 246.408762 247.663098| -2.353959 -2.415670| 0.858137 0.850780| 244.388745 245.607894|
|
|||
|
| 60| 250.432974 251.370707| -0.745459 -0.417999| 0.461558 0.242569| 250.088902 251.269313|
|
|||
|
| 61| 261.443953 262.728447| -1.523495 -1.682677| 0.540846 0.512927| 260.619977 261.865357|
|
|||
|
| 62| 262.599633 263.860865| -1.665327 -1.740945| 0.842805 0.822564| 261.196088 262.428826|
|
|||
|
| 63| 262.599633 263.860865| -1.665327 -1.740945| 0.842805 0.822564| 261.196088 262.428826|
|
|||
|
| 64| 265.586762 266.824769| -1.740937 -1.832198| 0.645349 0.646411| 264.463249 265.640415|
|
|||
|
| 65| 265.586762 266.824769| -1.740937 -1.832198| 0.645349 0.646411| 264.463249 265.640415|
|
|||
|
| 66| 265.923583 267.541318| -2.666204 -2.889203| 0.786447 0.744853| 263.826754 265.389286|
|
|||
|
| 67| 270.457344 272.071645| -3.351786 -3.345027| 0.486832 0.489734| 268.825588 270.433473|
|
|||
|
| 68| 291.738161 292.839734| -0.893769 -0.650621| 0.565228 0.491788| 291.232977 292.519766|
|
|||
|
| 69| 614.894041 615.263013| -0.934383 -0.937015| 0.967488 0.967265| 613.990037 614.356671|
|
|||
|
| 70| 652.537547 652.924515| -1.669481 -1.673934| 0.735251 0.734128| 651.310060 651.695633|
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
UG0W0 HOMO energy: 0.000000 eV
|
|||
|
UG0W0 LUMO energy: -1.526319 eV
|
|||
|
UG0W0 HOMO-LUMO gap : -1.526319 eV
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
RPA@UG0W0 total energy : -0.976596 au
|
|||
|
RPA@UG0W0 correlation energy: -0.030546 au
|
|||
|
GM@UG0W0 total energy : -1.004208 au
|
|||
|
GM@UG0W0 correlation energy: -0.058158 au
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
-------------------------------------------------------------
|
|||
|
BSE@UGW |