3429 lines
244 KiB
Plaintext
3429 lines
244 KiB
Plaintext
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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 7
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Number of spin-down electron 7
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Total number of electron 14
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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 = 7.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200
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Atom n. 2
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Z = 7.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.0400863200
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------------------
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Nuclear repulsion energy = 23.5557371815
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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 14
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------------------
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s-type shell with K = 8
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Exponents Contraction
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11420.0000000000 0.0005230000
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1712.0000000000 0.0040450000
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389.3000000000 0.0207750000
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110.0000000000 0.0807270000
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35.5700000000 0.2330740000
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12.5400000000 0.4335010000
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4.6440000000 0.3474720000
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0.5118000000 -0.0085080000
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s-type shell with K = 8
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Exponents Contraction
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11420.0000000000 -0.0001150000
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1712.0000000000 -0.0008950000
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389.3000000000 -0.0046240000
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110.0000000000 -0.0185280000
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35.5700000000 -0.0573390000
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12.5400000000 -0.1320760000
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4.6440000000 -0.1725100000
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0.5118000000 0.5999440000
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s-type shell with K = 1
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Exponents Contraction
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1.2930000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1787000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0576000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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26.6300000000 0.0146700000
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5.9480000000 0.0917640000
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1.7420000000 0.2986830000
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p-type shell with K = 1
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Exponents Contraction
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0.5550000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1725000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0491000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.6540000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.4690000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1510000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.0930000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.3640000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 14
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------------------
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s-type shell with K = 8
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Exponents Contraction
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11420.0000000000 0.0005230000
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1712.0000000000 0.0040450000
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389.3000000000 0.0207750000
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110.0000000000 0.0807270000
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35.5700000000 0.2330740000
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12.5400000000 0.4335010000
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4.6440000000 0.3474720000
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0.5118000000 -0.0085080000
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s-type shell with K = 8
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Exponents Contraction
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11420.0000000000 -0.0001150000
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1712.0000000000 -0.0008950000
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389.3000000000 -0.0046240000
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110.0000000000 -0.0185280000
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35.5700000000 -0.0573390000
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12.5400000000 -0.1320760000
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4.6440000000 -0.1725100000
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0.5118000000 0.5999440000
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s-type shell with K = 1
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Exponents Contraction
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1.2930000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1787000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0576000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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26.6300000000 0.0146700000
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5.9480000000 0.0917640000
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1.7420000000 0.2986830000
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p-type shell with K = 1
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Exponents Contraction
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0.5550000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1725000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0491000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.6540000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.4690000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1510000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.0930000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.3640000000 1.0000000000
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------------------
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Number of shells 28
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------------------
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------------------
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Number of basis functions 110
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------------------
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 7 N 0.000000 0.000000 -0.550390
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2 7 N 0.000000 0.000000 0.550390
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-----------------------------------------------------------------------
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Nuclear repulsion :
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23.555735477
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-5 S 0.0000 0.0000 -1.0401 1.14200000e+04 5.23000000e-04
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1.71200000e+03 4.04500000e-03
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3.89300000e+02 2.07750000e-02
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1.10000000e+02 8.07270000e-02
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3.55700000e+01 2.33074000e-01
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1.25400000e+01 4.33501000e-01
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4.64400000e+00 3.47472000e-01
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5.11800000e-01 -8.50800000e-03
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1.14200000e+04 -1.15000000e-04
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1.71200000e+03 -8.95000000e-04
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3.89300000e+02 -4.62400000e-03
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1.10000000e+02 -1.85280000e-02
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3.55700000e+01 -5.73390000e-02
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1.25400000e+01 -1.32076000e-01
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4.64400000e+00 -1.72510000e-01
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5.11800000e-01 5.99944000e-01
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1.29300000e+00 1.00000000e+00
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1.78700000e-01 1.00000000e+00
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5.76000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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6-17 P 0.0000 0.0000 -1.0401 2.66300000e+01 1.46700000e-02
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5.94800000e+00 9.17640000e-02
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1.74200000e+00 2.98683000e-01
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5.55000000e-01 1.00000000e+00
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1.72500000e-01 1.00000000e+00
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4.91000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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18-35 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00
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4.69000000e-01 1.00000000e+00
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1.51000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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36-55 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00
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3.64000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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56-60 S 0.0000 0.0000 1.0401 1.14200000e+04 5.23000000e-04
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1.71200000e+03 4.04500000e-03
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3.89300000e+02 2.07750000e-02
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1.10000000e+02 8.07270000e-02
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3.55700000e+01 2.33074000e-01
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1.25400000e+01 4.33501000e-01
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4.64400000e+00 3.47472000e-01
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5.11800000e-01 -8.50800000e-03
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1.14200000e+04 -1.15000000e-04
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1.71200000e+03 -8.95000000e-04
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3.89300000e+02 -4.62400000e-03
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1.10000000e+02 -1.85280000e-02
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3.55700000e+01 -5.73390000e-02
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1.25400000e+01 -1.32076000e-01
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4.64400000e+00 -1.72510000e-01
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5.11800000e-01 5.99944000e-01
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1.29300000e+00 1.00000000e+00
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1.78700000e-01 1.00000000e+00
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5.76000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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61-72 P 0.0000 0.0000 1.0401 2.66300000e+01 1.46700000e-02
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5.94800000e+00 9.17640000e-02
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1.74200000e+00 2.98683000e-01
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5.55000000e-01 1.00000000e+00
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1.72500000e-01 1.00000000e+00
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4.91000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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73-90 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00
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4.69000000e-01 1.00000000e+00
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1.51000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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91-110F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00
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3.64000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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406 significant shell pairs computed in 0.167058 seconds
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1
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2
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3
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4
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5
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8
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11
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14
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17
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23
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29
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35
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45
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55
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56
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57
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58
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59
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60
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63
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66
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69
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72
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78
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84
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90
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100
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Computed ERIs in 17.291129 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 6.393 seconds
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************************************************
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| Restricted Hartree-Fock calculation |
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************************************************
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----------------------------------------------------
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| RHF calculation |
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----------------------------------------------------
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| # | HF energy | Conv | HL Gap |
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----------------------------------------------------
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| 1 | -70.0472671895 | 1.502921 | 0.000848 |
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| 2 | -132.8271402910 | 1.229608 | 0.167258 |
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| 3 | -108.4876629063 | 0.143596 | 0.646515 |
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| 4 | -108.9861007309 | 0.022406 | 0.684473 |
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| 5 | -109.0217206132 | 0.010280 | 0.690036 |
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| 6 | -109.0178981593 | 0.003795 | 0.692765 |
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| 7 | -108.9897338456 | 0.000634 | 0.693675 |
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| 8 | -108.9851382961 | 0.000062 | 0.693746 |
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| 9 | -108.9849755036 | 0.000008 | 0.693748 |
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| 10 | -108.9849995544 | 0.000001 | 0.693749 |
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| 11 | -108.9849977582 | 0.000000 | 0.693749 |
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| 12 | -108.9849986565 | 0.000000 | 0.693749 |
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----------------------------------------------------
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-----------------------------------------
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Summary
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-----------------------------------------
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One-electron energy = -194.1277668560
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Kinetic energy = 108.7341153515
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Potential energy = -302.8618822075
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-----------------------------------------
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Two-electron energy = 61.5870310180
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Coulomb energy = 74.6849944022
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Exchange energy = -13.0979633842
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-----------------------------------------
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Electronic energy = -132.5407358380
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Nuclear repulsion = 23.5557371815
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Hartree-Fock energy = -108.9849986565
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-----------------------------------------
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HF HOMO energy (eV) = -16.677647
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HF LUMO energy (eV) = 2.200228
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HF HOMO-LUMO gap (eV) = 18.877875
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-----------------------------------------
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---------------------------------------
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MO coefficients
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---------------------------------------
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1 2 3 4 5
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1 -0.70441585 0.70496233 -0.02130615 -0.00031984 -0.00724948
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2 0.00823022 -0.00814034 0.61671807 -0.64343785 -0.25160444
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3 -0.03385036 0.03468288 0.09034334 -0.09495691 -0.03567655
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4 0.00927734 -0.07177063 0.10058321 -0.48047594 -0.24534583
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5 0.00124032 -0.00485397 -0.00213115 -0.11592231 -0.03533199
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 -0.00693011 0.00605684 0.35084187 0.32954840 0.70810347
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00340657 -0.00200384 0.10988494 0.14013331 0.28305719
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 0.00267165 -0.03849891 0.03329567 -0.04628268 0.13497869
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00030469 -0.00109247 -0.00710712 -0.01515429 0.00168784
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18 -0.00144073 0.00165271 -0.00702896 -0.00214001 -0.00746957
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 -0.00144073 0.00165271 -0.00702896 -0.00214001 -0.00746957
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|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
23 -0.00229653 0.00251703 0.02360066 0.00253392 0.01962986
|
|
24 -0.00532480 0.00709587 -0.00929455 0.00395065 -0.00656478
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|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.00532480 0.00709587 -0.00929455 0.00395065 -0.00656478
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 -0.00411787 0.00707087 0.00905950 0.01162561 0.01521819
|
|
30 -0.00176941 -0.00086456 0.00179542 0.00578325 0.00371277
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 -0.00176941 -0.00086456 0.00179542 0.00578325 0.00371277
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -0.00044485 -0.00813776 0.00081727 -0.01474696 0.00947977
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -0.00087723 0.00086742 -0.00019787 0.00378082 0.00090950
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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 0.00000000 0.00000000 0.00000000
|
|
43 -0.00087723 0.00086742 -0.00019787 0.00378082 0.00090950
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -0.00155722 0.00302582 0.01511782 0.00671062 0.01535233
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00072476 0.00344256 -0.00151253 0.01181102 0.00471699
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 -0.00072476 0.00344256 -0.00151253 0.01181102 0.00471699
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.00052101 0.00663957 -0.01271840 0.02429441 0.00635061
|
|
56 -0.70441585 -0.70496233 -0.02130615 0.00031984 -0.00724948
|
|
57 0.00823022 0.00814034 0.61671807 0.64343785 -0.25160444
|
|
58 -0.03385036 -0.03468288 0.09034334 0.09495691 -0.03567655
|
|
59 0.00927734 0.07177063 0.10058321 0.48047594 -0.24534583
|
|
60 0.00124032 0.00485397 -0.00213115 0.11592231 -0.03533199
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00693011 0.00605684 -0.35084187 0.32954840 -0.70810347
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.00340657 -0.00200384 -0.10988494 0.14013331 -0.28305719
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 -0.00267165 -0.03849891 -0.03329567 -0.04628268 -0.13497869
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 -0.00030469 -0.00109247 0.00710712 -0.01515429 -0.00168784
|
|
73 -0.00144073 -0.00165271 -0.00702896 0.00214001 -0.00746957
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
76 -0.00144073 -0.00165271 -0.00702896 0.00214001 -0.00746957
|
|
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
78 -0.00229653 -0.00251703 0.02360066 -0.00253392 0.01962986
|
|
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55 0.00000000 0.00000000 0.27687326 0.17935057 0.00000000
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56 0.00000000 0.00000000 -0.00238369 0.00653313 0.00000000
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62 -0.18262666 0.61930536 0.00000000 0.00000000 0.11142208
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64 -0.26770577 -0.07894363 0.00000000 0.00000000 0.23668585
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67 -0.13421375 -0.03957823 0.00000000 0.00000000 0.35037548
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75 0.01919785 0.00566124 0.00000000 0.00000000 0.00911433
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78 0.00000000 0.00000000 0.00781094 0.01531952 0.00000000
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79 0.00000000 0.00000000 0.16899344 0.18715240 0.00000000
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80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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81 0.03493922 0.01030321 0.00000000 0.00000000 -0.03175657
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82 0.00000000 0.00000000 0.16899344 0.18715240 0.00000000
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84 0.00000000 0.00000000 -0.00846213 0.29407322 0.00000000
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85 0.00000000 0.00000000 0.86208901 0.40144145 0.00000000
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86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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99 -0.00444034 0.01505763 0.00000000 0.00000000 0.00114067
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101 -0.02062615 -0.00608244 0.00000000 0.00000000 0.07920811
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102 -0.00272015 0.00922430 0.00000000 0.00000000 0.01044312
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104 -0.00922429 -0.00272015 0.00000000 0.00000000 0.03542294
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109 -0.00306989 0.01041031 0.00000000 0.00000000 0.02417440
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11 12 13 14 15
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2 0.00000000 0.00000000 0.00000000 -0.18217808 0.00000000
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3 0.00000000 0.00000000 0.00000000 -0.09797028 0.00000000
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4 0.00000000 0.00000000 0.00000000 -0.42997948 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.55148002 0.00000000
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6 0.11142208 -0.08221310 -0.02422351 0.00000000 0.48978371
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7 -0.37794254 -0.02422351 0.08221310 0.00000000 0.14430425
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9 0.06977788 -0.02570638 -0.00757420 0.00000000 0.06695148
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10 -0.23668585 -0.00757420 0.02570638 0.00000000 0.01972582
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13 -0.35037547 -0.18463754 0.62664846 0.00000000 0.04242487
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16 -1.81155083 0.19773615 -0.67110433 0.00000000 -0.65446428
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17 0.00000000 0.00000000 0.00000000 2.09769943 0.00000000
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20 -0.00268702 -0.00359832 -0.00106022 0.00000000 -0.00218749
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22 0.00911433 -0.00106022 0.00359832 0.00000000 -0.00064450
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23 0.00000000 0.00000000 0.00000000 -0.00921256 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.08602633 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00936223 -0.01728542 -0.00509303 0.00000000 -0.15343530
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27 0.00000000 0.00000000 0.00000000 -0.08602633 0.00000000
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28 -0.03175657 -0.00509303 0.01728542 0.00000000 -0.04520641
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29 0.00000000 0.00000000 0.00000000 -0.13740820 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.36825109 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.06216716 0.01303634 0.00384107 0.00000000 -0.56823224
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33 0.00000000 0.00000000 0.00000000 -0.36825109 0.00000000
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34 -0.21087035 0.00384107 -0.01303634 0.00000000 -0.16741742
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35 0.00000000 0.00000000 0.00000000 0.13470569 0.00000000
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36 0.00432698 0.03059101 0.00901343 0.00000000 -0.00706583
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37 -0.00656378 0.00403093 -0.01368072 0.00000000 -0.00093101
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38 0.00000000 0.00000000 0.00000000 0.00876214 0.00000000
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39 0.00193508 0.01368072 0.00403093 0.00000000 -0.00315994
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 -0.01467706 0.00901343 -0.03059101 0.00000000 -0.00208180
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43 0.00000000 0.00000000 0.00000000 0.00876214 0.00000000
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44 -0.00386916 0.00388331 -0.01317972 0.00000000 -0.00247756
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45 0.00000000 0.00000000 0.00000000 0.00646821 0.00000000
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46 0.02335152 0.20914088 0.06162188 0.00000000 -0.17139921
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47 -0.03542294 0.02755814 -0.09353065 0.00000000 -0.02258388
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48 0.00000000 0.00000000 0.00000000 -0.01437791 0.00000000
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49 0.01044312 0.09353065 0.02755814 0.00000000 -0.07665206
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.02417440 0.08619545 0.02539688 0.00000000 -0.21121724
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52 -0.07920811 0.06162188 -0.20914088 0.00000000 -0.05049909
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53 0.00000000 0.00000000 0.00000000 -0.01437791 0.00000000
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54 -0.08199930 0.02539688 -0.08619545 0.00000000 -0.06223062
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55 0.00000000 0.00000000 0.00000000 0.00658402 0.00000000
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56 0.00000000 0.00000000 0.00000000 -0.03543858 0.00000000
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57 0.00000000 0.00000000 0.00000000 -0.18217808 0.00000000
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58 0.00000000 0.00000000 0.00000000 -0.09797028 0.00000000
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59 0.00000000 0.00000000 0.00000000 -0.42997948 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.55148002 0.00000000
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61 -0.11142208 -0.08221310 -0.02422351 0.00000000 -0.48978371
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62 0.37794254 -0.02422351 0.08221310 0.00000000 -0.14430425
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63 0.00000000 0.00000000 0.00000000 -0.00004742 0.00000000
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64 -0.06977788 -0.02570638 -0.00757420 0.00000000 -0.06695148
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65 0.23668585 -0.00757420 0.02570638 0.00000000 -0.01972582
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66 0.00000000 0.00000000 0.00000000 0.04930281 0.00000000
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67 -0.10329497 -0.62664846 -0.18463754 0.00000000 -0.14399444
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68 0.35037547 -0.18463754 0.62664846 0.00000000 -0.04242487
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69 0.00000000 0.00000000 0.00000000 -0.25932428 0.00000000
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70 -0.53406733 0.67110433 0.19773615 0.00000000 2.22132026
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71 1.81155083 0.19773615 -0.67110433 0.00000000 0.65446428
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72 0.00000000 0.00000000 0.00000000 -2.09769943 0.00000000
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73 0.00000000 0.00000000 0.00000000 -0.00703177 0.00000000
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75 -0.00268702 0.00359832 0.00106022 0.00000000 -0.00218749
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76 0.00000000 0.00000000 0.00000000 -0.00703177 0.00000000
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77 0.00911433 0.00106022 -0.00359832 0.00000000 -0.00064450
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78 0.00000000 0.00000000 0.00000000 -0.00921256 0.00000000
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79 0.00000000 0.00000000 0.00000000 -0.08602633 0.00000000
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80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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81 0.00936223 0.01728542 0.00509303 0.00000000 -0.15343530
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82 0.00000000 0.00000000 0.00000000 -0.08602633 0.00000000
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83 -0.03175657 0.00509303 -0.01728542 0.00000000 -0.04520641
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84 0.00000000 0.00000000 0.00000000 -0.13740820 0.00000000
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85 0.00000000 0.00000000 0.00000000 -0.36825109 0.00000000
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86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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87 0.06216716 -0.01303634 -0.00384107 0.00000000 -0.56823224
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88 0.00000000 0.00000000 0.00000000 -0.36825109 0.00000000
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89 -0.21087035 -0.00384107 0.01303634 0.00000000 -0.16741742
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90 0.00000000 0.00000000 0.00000000 0.13470569 0.00000000
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91 -0.00432698 0.03059101 0.00901343 0.00000000 0.00706583
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92 0.00656378 0.00403093 -0.01368072 0.00000000 0.00093101
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93 0.00000000 0.00000000 0.00000000 -0.00876214 0.00000000
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94 -0.00193508 0.01368072 0.00403093 0.00000000 0.00315994
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95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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96 -0.00114067 0.01317972 0.00388331 0.00000000 0.00840911
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97 0.01467706 0.00901343 -0.03059101 0.00000000 0.00208180
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98 0.00000000 0.00000000 0.00000000 -0.00876214 0.00000000
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99 0.00386916 0.00388331 -0.01317972 0.00000000 0.00247756
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100 0.00000000 0.00000000 0.00000000 -0.00646821 0.00000000
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101 -0.02335152 0.20914088 0.06162188 0.00000000 0.17139921
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102 0.03542294 0.02755814 -0.09353065 0.00000000 0.02258388
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103 0.00000000 0.00000000 0.00000000 0.01437791 0.00000000
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104 -0.01044312 0.09353065 0.02755814 0.00000000 0.07665206
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105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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106 -0.02417440 0.08619545 0.02539688 0.00000000 0.21121724
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107 0.07920811 0.06162188 -0.20914088 0.00000000 0.05049909
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108 0.00000000 0.00000000 0.00000000 0.01437791 0.00000000
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109 0.08199930 0.02539688 -0.08619545 0.00000000 0.06223062
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110 0.00000000 0.00000000 0.00000000 -0.00658402 0.00000000
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16 17 18 19 20
|
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1 0.00000000 -0.00537261 0.01449575 0.00000000 0.00000000
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2 0.00000000 0.11578560 0.21677916 0.00000000 0.00000000
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3 0.00000000 0.14842586 0.21627476 -0.00000000 0.00000000
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4 0.00000000 21.65587430 -53.56833443 0.00000001 -0.00000001
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5 0.00000000 -41.68434108 16.47642127 0.00000000 0.00000000
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6 0.14430425 0.00000000 0.00000000 0.00000000 0.00000000
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7 -0.48978371 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 -0.06830496 0.06830326 -0.00000000 0.00000000
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9 0.01972582 0.00000000 0.00000000 0.00000000 0.00000000
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10 -0.06695148 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 -1.18742089 0.78577569 -0.00000000 0.00000000
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12 0.04242487 0.00000000 0.00000000 0.00000000 0.00000000
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13 -0.14399444 0.00000000 0.00000000 0.00000000 0.00000000
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14 0.00000000 11.46870909 -27.75437590 0.00000000 -0.00000000
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15 -0.65446428 0.00000000 0.00000000 0.00000000 0.00000000
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16 2.22132026 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00000000 -7.59239949 1.94634142 0.00000000 0.00000000
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|
|
64 -3.02813044 10.28663172 0.00000000 3.61867862 -13.11331159
|
|
65 10.28663172 3.02813044 0.00000000 -13.11331159 -3.61867862
|
|
66 0.00000000 0.00000000 9.88462482 0.00000000 0.00000000
|
|
67 -0.78302344 2.65994941 0.00000000 2.56079087 -9.27975432
|
|
68 2.65994941 0.78302344 0.00000000 -9.27975432 -2.56079087
|
|
69 0.00000000 0.00000000 6.08711637 0.00000000 0.00000000
|
|
70 0.07045643 -0.23934220 0.00000000 -0.02091099 0.07577691
|
|
71 -0.23934220 -0.07045643 0.00000000 0.07577691 0.02091099
|
|
72 0.00000000 0.00000000 -0.40752813 0.00000000 0.00000000
|
|
73 0.00000000 0.00000000 0.04980166 0.00000000 0.00000000
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.00290629 -0.00987273 0.00000000 0.05179187 -0.18768259
|
|
76 0.00000000 0.00000000 0.04980166 0.00000000 0.00000000
|
|
77 -0.00987273 -0.00290629 0.00000000 -0.18768259 -0.05179187
|
|
78 0.00000000 0.00000000 -0.27270881 0.00000000 0.00000000
|
|
79 0.00000000 0.00000000 -0.32493684 0.00000000 0.00000000
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
81 -0.02132823 0.07245251 0.00000000 -0.65573201 2.37623152
|
|
82 0.00000000 0.00000000 -0.32493684 0.00000000 0.00000000
|
|
83 0.07245251 0.02132823 0.00000000 2.37623152 0.65573201
|
|
84 0.00000000 0.00000000 0.31119165 0.00000000 0.00000000
|
|
85 0.00000000 0.00000000 -0.21822805 0.00000000 0.00000000
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
87 -0.01813253 0.06159663 0.00000000 -0.58930305 2.13550727
|
|
88 0.00000000 0.00000000 -0.21822805 0.00000000 0.00000000
|
|
89 0.06159663 0.01813253 0.00000000 2.13550727 0.58930305
|
|
90 0.00000000 0.00000000 -1.52547176 0.00000000 0.00000000
|
|
91 1.58146352 -5.37226951 0.00000000 -1.66167202 6.02154136
|
|
92 -2.40255196 -0.70725199 0.00000000 2.69291516 0.74312232
|
|
93 0.00000000 0.00000000 -2.52606868 0.00000000 0.00000000
|
|
94 0.70725199 -2.40255196 0.00000000 -0.74312232 2.69291516
|
|
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
96 0.65709670 -2.23217324 0.00000000 -0.69253784 2.50960789
|
|
97 -5.37226951 -1.58146352 0.00000000 6.02154136 1.66167202
|
|
98 0.00000000 0.00000000 -2.52606868 0.00000000 0.00000000
|
|
99 -2.23217324 -0.65709670 0.00000000 2.50960789 0.69253784
|
|
100 0.00000000 0.00000000 -5.21546153 0.00000000 0.00000000
|
|
101 0.80818137 -2.74541150 0.00000000 -1.15732089 4.19388154
|
|
102 -1.22778535 -0.36142970 0.00000000 1.87556084 0.51756964
|
|
103 0.00000000 0.00000000 -1.78227598 0.00000000 0.00000000
|
|
104 0.36142970 -1.22778535 0.00000000 -0.51756964 1.87556084
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 0.45257375 -1.53740390 0.00000000 -0.11855251 0.42960874
|
|
107 -2.74541150 -0.80818137 0.00000000 4.19388154 1.15732089
|
|
108 0.00000000 0.00000000 -1.78227598 0.00000000 0.00000000
|
|
109 -1.53740390 -0.45257375 0.00000000 0.42960874 0.11855251
|
|
110 0.00000000 0.00000000 -4.23582926 0.00000000 0.00000000
|
|
106 107 108 109 110
|
|
1 -1.93380160 -2.72916616 0.20361112 6.45763730 10.60760996
|
|
2 -9.63185388 -12.38929788 -0.16700853 21.98398414 35.46376918
|
|
3 0.60552724 1.77312294 -0.65240345 -1.85937960 1.07116577
|
|
4 -4.74965519 -15.37773486 -42.07208623 4.47469825 -28.65710355
|
|
5 -0.53790369 -7.91422760 7.72919745 -0.15509570 9.14138671
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 2.33259171 -1.76786018 7.95679970 3.35091511 -3.09945348
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 -3.34615896 2.40257608 -10.61433034 -4.84807327 20.18090397
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -1.49541425 -1.91289204 -31.84666114 -3.47219170 -24.95214607
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.04997177 -1.21498376 0.92152357 -0.62796387 1.20982082
|
|
18 2.37326850 2.83028230 0.19618310 -2.17571520 -2.03079602
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 2.37326850 2.83028230 0.19618310 -2.17571520 -2.03079602
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 2.41304024 2.62443234 1.14995149 -1.49935200 -1.43423082
|
|
24 2.72667547 4.39214278 0.35274669 -1.93358687 -1.07596932
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 2.72667547 4.39214278 0.35274669 -1.93358687 -1.07596932
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 2.12511199 4.00258274 -0.12867739 -6.30398201 9.26838580
|
|
30 0.79735233 2.27553779 -4.08079450 0.25118694 -4.17760200
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.79735233 2.27553779 -4.08079450 0.25118694 -4.17760200
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.29441856 1.40418575 -9.20702424 -2.41543388 -7.63639472
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.92242797 -0.62181922 2.75500571 1.37664152 -0.94276041
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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 0.00000000 0.00000000 0.00000000
|
|
43 0.92242797 -0.62181922 2.75500571 1.37664152 -0.94276041
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 1.52035769 -1.53408127 7.30625160 2.36206887 -0.27765361
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.46702533 -0.38066522 3.98932767 0.85470438 2.91357390
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.46702533 -0.38066522 3.98932767 0.85470438 2.91357390
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.70477559 -1.09737167 7.98618154 -1.64940100 9.14666971
|
|
56 -1.93380160 2.72916616 -0.20361112 6.45763730 -10.60760996
|
|
57 -9.63185388 12.38929788 0.16700853 21.98398414 -35.46376919
|
|
58 0.60552724 -1.77312294 0.65240345 -1.85937960 -1.07116577
|
|
59 -4.74965519 15.37773486 42.07208623 4.47469824 28.65710355
|
|
60 -0.53790369 7.91422760 -7.72919745 -0.15509570 -9.14138671
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -2.33259171 -1.76786018 7.95679970 -3.35091511 -3.09945348
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 3.34615896 2.40257608 -10.61433034 4.84807327 20.18090397
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 1.49541425 -1.91289204 -31.84666114 3.47219170 -24.95214607
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.04997177 -1.21498376 0.92152357 0.62796387 1.20982082
|
|
73 2.37326850 -2.83028230 -0.19618310 -2.17571520 2.03079602
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
76 2.37326850 -2.83028230 -0.19618310 -2.17571520 2.03079602
|
|
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
78 2.41304024 -2.62443234 -1.14995149 -1.49935200 1.43423082
|
|
79 2.72667547 -4.39214278 -0.35274669 -1.93358687 1.07596932
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 2.72667547 -4.39214278 -0.35274669 -1.93358687 1.07596932
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
84 2.12511199 -4.00258274 0.12867739 -6.30398201 -9.26838580
|
|
85 0.79735233 -2.27553779 4.08079450 0.25118694 4.17760200
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
88 0.79735233 -2.27553779 4.08079450 0.25118694 4.17760200
|
|
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
90 0.29441856 -1.40418575 9.20702424 -2.41543388 7.63639472
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
93 -0.92242797 -0.62181922 2.75500571 -1.37664152 -0.94276041
|
|
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 -0.92242797 -0.62181922 2.75500571 -1.37664152 -0.94276041
|
|
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
100 -1.52035769 -1.53408127 7.30625160 -2.36206887 -0.27765361
|
|
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
103 -0.46702533 -0.38066522 3.98932767 -0.85470438 2.91357390
|
|
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
108 -0.46702533 -0.38066522 3.98932767 -0.85470438 2.91357390
|
|
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
110 -0.70477559 -1.09737167 7.98618154 1.64940100 9.14666971
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -15.68522336
|
|
2 -15.68174599
|
|
3 -1.46971459
|
|
4 -0.78036303
|
|
5 -0.63402091
|
|
6 -0.61289222
|
|
7 -0.61289222
|
|
8 0.08085688
|
|
9 0.09200276
|
|
10 0.11661731
|
|
11 0.11661731
|
|
12 0.11669662
|
|
13 0.11669662
|
|
14 0.15638855
|
|
15 0.20585267
|
|
16 0.20585267
|
|
17 0.24179554
|
|
18 0.40891716
|
|
19 0.41366094
|
|
20 0.41366094
|
|
21 0.43228148
|
|
22 0.48356994
|
|
23 0.51593134
|
|
24 0.51593134
|
|
25 0.57511646
|
|
26 0.57511646
|
|
27 0.58223861
|
|
28 0.58223861
|
|
29 0.59462716
|
|
30 0.59462716
|
|
31 0.60855120
|
|
32 0.82471769
|
|
33 0.82595870
|
|
34 0.82595870
|
|
35 0.83272618
|
|
36 1.13623430
|
|
37 1.23811665
|
|
38 1.34213855
|
|
39 1.34213855
|
|
40 1.37209252
|
|
41 1.37209252
|
|
42 1.44252512
|
|
43 1.44512720
|
|
44 1.44512720
|
|
45 1.44753430
|
|
46 1.44753430
|
|
47 1.45140925
|
|
48 1.49982062
|
|
49 1.49982062
|
|
50 1.57148850
|
|
51 1.57148850
|
|
52 1.70267909
|
|
53 1.70267909
|
|
54 1.71981439
|
|
55 1.71981439
|
|
56 1.91740150
|
|
57 1.91740150
|
|
58 1.93013483
|
|
59 2.02299094
|
|
60 2.10797540
|
|
61 2.15850939
|
|
62 2.15850939
|
|
63 2.31449512
|
|
64 2.31449512
|
|
65 2.54719519
|
|
66 2.70772252
|
|
67 2.86725467
|
|
68 2.86725467
|
|
69 3.67848609
|
|
70 3.96847804
|
|
71 4.12270904
|
|
72 4.12270904
|
|
73 4.35349629
|
|
74 4.39827653
|
|
75 4.39827653
|
|
76 4.53833071
|
|
77 4.53833071
|
|
78 4.54909132
|
|
79 4.54909132
|
|
80 4.66272328
|
|
81 4.66272328
|
|
82 5.04131863
|
|
83 5.04131863
|
|
84 5.07575604
|
|
85 5.07575604
|
|
86 5.12529955
|
|
87 5.15643353
|
|
88 5.15643353
|
|
89 5.35807047
|
|
90 5.59119363
|
|
91 5.59119363
|
|
92 5.67314777
|
|
93 5.67314777
|
|
94 5.74010305
|
|
95 5.74010305
|
|
96 5.90557041
|
|
97 6.68076232
|
|
98 6.86512251
|
|
99 6.86512251
|
|
100 7.37512360
|
|
101 9.64076093
|
|
102 9.64076093
|
|
103 10.52553836
|
|
104 11.47401323
|
|
105 11.47401323
|
|
106 12.33172997
|
|
107 12.82443830
|
|
108 13.74457742
|
|
109 15.42106757
|
|
110 36.53373620
|
|
|
|
Total CPU time for RHF = 2.061 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 51.343 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| RPA@G0W0 calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.694322 | 18.893462 |
|
|
| 2 | 0.694322 | 18.893462 |
|
|
| 3 | 0.707311 | 19.246903 |
|
|
| 4 | 0.707311 | 19.246903 |
|
|
| 5 | 0.716626 | 19.500378 |
|
|
| 6 | 0.729510 | 19.850965 |
|
|
| 7 | 0.729589 | 19.853123 |
|
|
| 8 | 0.730852 | 19.887502 |
|
|
| 9 | 0.731916 | 19.916451 |
|
|
| 10 | 0.731916 | 19.916451 |
|
|
| 11 | 0.742522 | 20.205066 |
|
|
| 12 | 0.742522 | 20.205066 |
|
|
| 13 | 0.749568 | 20.396778 |
|
|
| 14 | 0.752465 | 20.475608 |
|
|
| 15 | 0.752465 | 20.475608 |
|
|
| 16 | 0.760304 | 20.688925 |
|
|
| 17 | 0.767558 | 20.886329 |
|
|
| 18 | 0.767558 | 20.886329 |
|
|
| 19 | 0.771953 | 21.005918 |
|
|
| 20 | 0.771953 | 21.005918 |
|
|
| 21 | 0.792690 | 21.570181 |
|
|
| 22 | 0.818745 | 22.279183 |
|
|
| 23 | 0.848443 | 23.087302 |
|
|
| 24 | 0.848443 | 23.087302 |
|
|
| 25 | 0.856036 | 23.293932 |
|
|
| 26 | 0.856036 | 23.293932 |
|
|
| 27 | 0.863924 | 23.508558 |
|
|
| 28 | 0.873565 | 23.770909 |
|
|
| 29 | 0.875541 | 23.824677 |
|
|
| 30 | 0.875541 | 23.824677 |
|
|
| 31 | 0.881722 | 23.992874 |
|
|
| 32 | 0.898977 | 24.462405 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -426.816668 | 13.476019 | 0.822632 | -415.730865 |
|
|
| 2 | -426.722044 | 13.587789 | 0.807754 | -415.746452 |
|
|
| 3 | -39.992971 | 4.648540 | 0.666868 | -36.893008 |
|
|
| 4 | -21.234760 | 1.489150 | 0.908443 | -19.881951 |
|
|
| 5 | -17.252588 | 0.963219 | 0.926916 | -16.359764 |
|
|
| 6 | -16.677647 | -0.446624 | 0.939236 | -17.097133 |
|
|
| 7 | -16.677647 | -0.446624 | 0.939236 | -17.097133 |
|
|
| 8 | 2.200228 | -0.099669 | 0.997000 | 2.100858 |
|
|
| 9 | 2.503523 | -0.204815 | 0.993417 | 2.300056 |
|
|
| 10 | 3.173319 | -0.583197 | 0.977854 | 2.603037 |
|
|
| 11 | 3.173319 | -0.583197 | 0.977854 | 2.603037 |
|
|
| 12 | 3.175477 | -0.182307 | 0.995155 | 2.994053 |
|
|
| 13 | 3.175477 | -0.182307 | 0.995155 | 2.994053 |
|
|
| 14 | 4.255549 | -0.155538 | 0.995840 | 4.100658 |
|
|
| 15 | 5.601536 | -0.929888 | 0.967551 | 4.701823 |
|
|
| 16 | 5.601536 | -0.929888 | 0.967551 | 4.701823 |
|
|
| 17 | 6.579592 | -0.203717 | 0.994041 | 6.377089 |
|
|
| 18 | 11.127203 | -0.406999 | 0.988801 | 10.724761 |
|
|
| 19 | 11.256288 | -0.595748 | 0.984632 | 10.669695 |
|
|
| 20 | 11.256288 | -0.595748 | 0.984632 | 10.669695 |
|
|
| 21 | 11.762978 | -0.661011 | 0.981591 | 11.114136 |
|
|
| 22 | 13.158608 | -0.588834 | 0.984589 | 12.578848 |
|
|
| 23 | 14.039207 | -0.791013 | 0.979240 | 13.264615 |
|
|
| 24 | 14.039207 | -0.791013 | 0.979240 | 13.264615 |
|
|
| 25 | 15.649716 | -0.983868 | 0.969096 | 14.696254 |
|
|
| 26 | 15.649716 | -0.983868 | 0.969096 | 14.696254 |
|
|
| 27 | 15.843519 | -0.503694 | 0.983820 | 15.347976 |
|
|
| 28 | 15.843519 | -0.503694 | 0.983820 | 15.347976 |
|
|
| 29 | 16.180629 | -0.736282 | 0.977305 | 15.461057 |
|
|
| 30 | 16.180629 | -0.736282 | 0.977305 | 15.461057 |
|
|
| 31 | 16.559522 | -0.588396 | 0.980765 | 15.982443 |
|
|
| 32 | 22.441711 | -0.583255 | 0.960659 | 21.881402 |
|
|
| 33 | 22.475481 | -0.772075 | 0.919807 | 21.765321 |
|
|
| 34 | 22.475481 | -0.772075 | 0.919807 | 21.765321 |
|
|
| 35 | 22.659633 | -1.609802 | 0.887851 | 21.230369 |
|
|
| 36 | 30.918510 | -2.038052 | 0.734428 | 29.421708 |
|
|
| 37 | 33.690870 | -1.563747 | 0.676922 | 32.632335 |
|
|
| 38 | 36.521450 | -1.804905 | 0.620525 | 35.401461 |
|
|
| 39 | 36.521450 | -1.804905 | 0.620525 | 35.401461 |
|
|
| 40 | 37.336539 | -1.613878 | 0.658298 | 36.274126 |
|
|
| 41 | 37.336539 | -1.613878 | 0.658298 | 36.274126 |
|
|
| 42 | 39.253108 | -1.674309 | 0.639834 | 38.181827 |
|
|
| 43 | 39.323914 | -1.728149 | 0.509363 | 38.443659 |
|
|
| 44 | 39.323914 | -1.728149 | 0.509363 | 38.443659 |
|
|
| 45 | 39.389415 | -2.919058 | 0.172161 | 38.886868 |
|
|
| 46 | 39.389415 | -2.919058 | 0.172161 | 38.886868 |
|
|
| 47 | 39.494857 | -2.066857 | 0.261400 | 38.954582 |
|
|
| 48 | 40.812198 | -4.454121 | 0.144338 | 40.169301 |
|
|
| 49 | 40.812198 | -4.454121 | 0.144338 | 40.169301 |
|
|
| 50 | 42.762380 | -1.832831 | 0.331898 | 42.154068 |
|
|
| 51 | 42.762380 | -1.832831 | 0.331898 | 42.154068 |
|
|
| 52 | 46.332258 | -2.119127 | 0.163540 | 45.985696 |
|
|
| 53 | 46.332258 | -2.119127 | 0.163540 | 45.985696 |
|
|
| 54 | 46.798533 | 0.194602 | 0.148184 | 46.827370 |
|
|
| 55 | 46.798533 | 0.194602 | 0.148184 | 46.827370 |
|
|
| 56 | 52.175152 | -1.222931 | 0.194773 | 51.936958 |
|
|
| 57 | 52.175152 | -1.222931 | 0.194773 | 51.936958 |
|
|
| 58 | 52.521644 | -1.347246 | 0.305549 | 52.109994 |
|
|
| 59 | 55.048387 | -2.111087 | 0.174947 | 54.679059 |
|
|
| 60 | 57.360932 | -0.774863 | 0.579991 | 56.911518 |
|
|
| 61 | 58.736032 | -2.033595 | 0.284453 | 58.157570 |
|
|
| 62 | 58.736032 | -2.033595 | 0.284453 | 58.157570 |
|
|
| 63 | 62.980620 | -5.557169 | 0.119453 | 62.316802 |
|
|
| 64 | 62.980620 | -5.557169 | 0.119453 | 62.316802 |
|
|
| 65 | 69.312712 | -2.124296 | 0.265645 | 68.748402 |
|
|
| 66 | 73.680883 | 0.931164 | 0.050072 | 73.727508 |
|
|
| 67 | 78.021974 | -0.666053 | 0.104890 | 77.952111 |
|
|
| 68 | 78.021974 | -0.666053 | 0.104890 | 77.952111 |
|
|
| 69 | 100.096705 | -0.444554 | 0.085262 | 100.058802 |
|
|
| 70 | 107.987788 | -2.026192 | 0.101144 | 107.782851 |
|
|
| 71 | 112.184627 | -4.314845 | 0.137925 | 111.589502 |
|
|
| 72 | 112.184627 | -4.314845 | 0.137925 | 111.589502 |
|
|
| 73 | 118.464668 | -5.266230 | 0.132925 | 117.764656 |
|
|
| 74 | 119.683200 | -1.202676 | 0.064162 | 119.606034 |
|
|
| 75 | 119.683200 | -1.202676 | 0.064162 | 119.606034 |
|
|
| 76 | 123.494269 | -0.610458 | 0.251665 | 123.340638 |
|
|
| 77 | 123.494269 | -0.610458 | 0.251665 | 123.340638 |
|
|
| 78 | 123.787080 | 5.243624 | 0.040222 | 123.997990 |
|
|
| 79 | 123.787080 | 5.243624 | 0.040222 | 123.997990 |
|
|
| 80 | 126.879163 | 1.939598 | 0.057852 | 126.991372 |
|
|
| 81 | 126.879163 | 1.939598 | 0.057852 | 126.991372 |
|
|
| 82 | 137.181267 | -2.469998 | 0.567200 | 135.780286 |
|
|
| 83 | 137.181267 | -2.469998 | 0.567200 | 135.780286 |
|
|
| 84 | 138.118357 | -2.848771 | 0.235945 | 137.446203 |
|
|
| 85 | 138.118357 | -2.848771 | 0.235945 | 137.446203 |
|
|
| 86 | 139.466505 | -3.747539 | 0.146522 | 138.917409 |
|
|
| 87 | 140.313703 | -3.101585 | 0.283440 | 139.434590 |
|
|
| 88 | 140.313703 | -3.101585 | 0.283440 | 139.434590 |
|
|
| 89 | 145.800524 | -25.279674 | 0.008585 | 145.583486 |
|
|
| 90 | 152.144128 | -2.338379 | 0.126024 | 151.849437 |
|
|
| 91 | 152.144128 | -2.338379 | 0.126024 | 151.849437 |
|
|
| 92 | 154.374214 | -3.934425 | 0.144364 | 153.806224 |
|
|
| 93 | 154.374214 | -3.934425 | 0.144364 | 153.806224 |
|
|
| 94 | 156.196160 | 2.325498 | 0.111493 | 156.455437 |
|
|
| 95 | 156.196160 | 2.325498 | 0.111493 | 156.455437 |
|
|
| 96 | 160.698756 | -4.373831 | 0.057707 | 160.446358 |
|
|
| 97 | 181.792802 | 10.208681 | 0.015761 | 181.953701 |
|
|
| 98 | 186.809499 | -6.590388 | 0.055532 | 186.443518 |
|
|
| 99 | 186.809499 | -6.590388 | 0.055532 | 186.443518 |
|
|
| 100 | 200.687335 | -2.460275 | 0.045144 | 200.576269 |
|
|
| 101 | 262.338467 | -1.446405 | 0.190781 | 262.062521 |
|
|
| 102 | 262.338467 | -1.446405 | 0.190781 | 262.062521 |
|
|
| 103 | 286.414487 | -0.431897 | 0.276770 | 286.294951 |
|
|
| 104 | 312.223803 | -5.040249 | 0.118550 | 311.626283 |
|
|
| 105 | 312.223803 | -5.040249 | 0.118550 | 311.626283 |
|
|
| 106 | 335.563465 | -2.873760 | 0.553523 | 333.972773 |
|
|
| 107 | 348.970741 | -4.660860 | 0.470640 | 346.777155 |
|
|
| 108 | 374.009002 | -1.099624 | 0.457246 | 373.506203 |
|
|
| 109 | 419.628623 | -1.533202 | 0.383430 | 419.040746 |
|
|
| 110 | 994.133598 | -3.647949 | 0.636008 | 991.813473 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -17.097133
|
|
G0W0 LUMO energy (eV): 2.100858
|
|
G0W0 HOMO-LUMO gap (eV): 19.197991
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.4937853558
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.4937853558
|
|
Tr@RPA@G0W0 total energy = -109.4787840123
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.371413 | 10.106657 |
|
|
| 2 | 0.382767 | 10.415608 |
|
|
| 3 | 0.382767 | 10.415608 |
|
|
| 4 | 0.395136 | 10.752204 |
|
|
| 5 | 0.395136 | 10.752204 |
|
|
| 6 | 0.499625 | 13.595489 |
|
|
| 7 | 0.513649 | 13.977102 |
|
|
| 8 | 0.513649 | 13.977102 |
|
|
| 9 | 0.513722 | 13.979075 |
|
|
| 10 | 0.523437 | 14.243450 |
|
|
| 11 | 0.523437 | 14.243450 |
|
|
| 12 | 0.541584 | 14.737249 |
|
|
| 13 | 0.545867 | 14.853810 |
|
|
| 14 | 0.545867 | 14.853810 |
|
|
| 15 | 0.547935 | 14.910078 |
|
|
| 16 | 0.548769 | 14.932770 |
|
|
| 17 | 0.548769 | 14.932770 |
|
|
| 18 | 0.553800 | 15.069657 |
|
|
| 19 | 0.553800 | 15.069657 |
|
|
| 20 | 0.557224 | 15.162830 |
|
|
| 21 | 0.573244 | 15.598773 |
|
|
| 22 | 0.573244 | 15.598773 |
|
|
| 23 | 0.575021 | 15.647113 |
|
|
| 24 | 0.600313 | 16.335362 |
|
|
| 25 | 0.600313 | 16.335362 |
|
|
| 26 | 0.602134 | 16.384912 |
|
|
| 27 | 0.602134 | 16.384912 |
|
|
| 28 | 0.602406 | 16.392304 |
|
|
| 29 | 0.614806 | 16.729718 |
|
|
| 30 | 0.653629 | 17.786144 |
|
|
| 31 | 0.653629 | 17.786144 |
|
|
| 32 | 0.654789 | 17.817709 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 10.106657 eV
|
|
--------------------------------
|
|
6 -> 11 = 0.382459
|
|
6 -> 16 = 0.316477
|
|
7 -> 10 = 0.382459
|
|
7 -> 15 = -0.316477
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 10.415608 eV
|
|
--------------------------------
|
|
5 -> 10 = -0.558134
|
|
5 -> 15 = 0.425825
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 10.415608 eV
|
|
--------------------------------
|
|
5 -> 11 = -0.558134
|
|
5 -> 16 = -0.425825
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 10.752204 eV
|
|
--------------------------------
|
|
6 -> 10 = 0.191398
|
|
6 -> 11 = -0.342262
|
|
6 -> 15 = -0.149403
|
|
6 -> 16 = -0.267061
|
|
7 -> 10 = 0.342262
|
|
7 -> 11 = 0.191398
|
|
7 -> 15 = -0.267061
|
|
7 -> 16 = 0.149403
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.752204 eV
|
|
--------------------------------
|
|
6 -> 10 = -0.342262
|
|
6 -> 11 = -0.191398
|
|
6 -> 15 = 0.267061
|
|
6 -> 16 = -0.149403
|
|
7 -> 10 = 0.191398
|
|
7 -> 11 = -0.342262
|
|
7 -> 15 = -0.149403
|
|
7 -> 16 = -0.267061
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 13.595489 eV
|
|
--------------------------------
|
|
5 -> 9 = -0.677970
|
|
5 -> 14 = 0.161774
|
|
5 -> 21 = -0.090594
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 13.977102 eV
|
|
--------------------------------
|
|
5 -> 13 = 0.204654
|
|
7 -> 9 = -0.640025
|
|
7 -> 14 = 0.184864
|
|
7 -> 21 = -0.110256
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 13.977102 eV
|
|
--------------------------------
|
|
5 -> 12 = 0.204654
|
|
6 -> 9 = -0.640025
|
|
6 -> 14 = 0.184864
|
|
6 -> 21 = -0.110256
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 13.979075 eV
|
|
--------------------------------
|
|
4 -> 9 = 0.130913
|
|
5 -> 8 = 0.625217
|
|
5 -> 17 = 0.165571
|
|
6 -> 10 = 0.166825
|
|
7 -> 11 = -0.166825
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 14.243450 eV
|
|
--------------------------------
|
|
5 -> 12 = 0.667515
|
|
5 -> 23 = 0.092702
|
|
6 -> 9 = 0.195625
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 19.197991 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 10.106657 9.655362 -0.451294 1.046537
|
|
2 10.415608 10.005221 -0.410387 1.133984
|
|
3 10.415608 10.005221 -0.410387 1.133984
|
|
4 10.752204 10.315760 -0.436444 1.074468
|
|
5 10.752204 10.315760 -0.436444 1.074468
|
|
6 13.595489 13.569829 -0.025660 0.988219
|
|
7 13.977102 13.936286 -0.040817 1.002786
|
|
8 13.977102 13.936286 -0.040817 1.002786
|
|
9 13.979075 13.901870 -0.077205 0.998825
|
|
10 14.243450 14.213832 -0.029618 1.001115
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.294900 | 8.024647 |
|
|
| 2 | 0.318178 | 8.658054 |
|
|
| 3 | 0.318178 | 8.658054 |
|
|
| 4 | 0.332316 | 9.042770 |
|
|
| 5 | 0.332316 | 9.042770 |
|
|
| 6 | 0.371413 | 10.106657 |
|
|
| 7 | 0.440157 | 11.977287 |
|
|
| 8 | 0.440157 | 11.977287 |
|
|
| 9 | 0.474664 | 12.916274 |
|
|
| 10 | 0.502425 | 13.671682 |
|
|
| 11 | 0.502425 | 13.671682 |
|
|
| 12 | 0.506796 | 13.790628 |
|
|
| 13 | 0.521814 | 14.199274 |
|
|
| 14 | 0.521814 | 14.199274 |
|
|
| 15 | 0.534939 | 14.556428 |
|
|
| 16 | 0.540651 | 14.711858 |
|
|
| 17 | 0.540651 | 14.711858 |
|
|
| 18 | 0.544992 | 14.829997 |
|
|
| 19 | 0.544992 | 14.829997 |
|
|
| 20 | 0.547935 | 14.910078 |
|
|
| 21 | 0.562144 | 15.296730 |
|
|
| 22 | 0.569616 | 15.500027 |
|
|
| 23 | 0.569616 | 15.500027 |
|
|
| 24 | 0.592441 | 16.121137 |
|
|
| 25 | 0.594557 | 16.178709 |
|
|
| 26 | 0.594557 | 16.178709 |
|
|
| 27 | 0.598244 | 16.279060 |
|
|
| 28 | 0.598244 | 16.279060 |
|
|
| 29 | 0.602406 | 16.392304 |
|
|
| 30 | 0.609678 | 16.590177 |
|
|
| 31 | 0.647436 | 17.617626 |
|
|
| 32 | 0.650368 | 17.697419 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 8.024647 eV
|
|
--------------------------------
|
|
6 -> 10 = 0.365580
|
|
6 -> 15 = -0.335491
|
|
6 -> 25 = 0.079281
|
|
7 -> 11 = -0.365580
|
|
7 -> 16 = -0.335491
|
|
7 -> 26 = -0.079281
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 8.658054 eV
|
|
--------------------------------
|
|
5 -> 10 = 0.534012
|
|
5 -> 15 = -0.454463
|
|
5 -> 25 = 0.081967
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 8.658054 eV
|
|
--------------------------------
|
|
5 -> 11 = 0.534012
|
|
5 -> 16 = 0.454463
|
|
5 -> 26 = 0.081967
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 9.042770 eV
|
|
--------------------------------
|
|
6 -> 10 = 0.339385
|
|
6 -> 11 = 0.154529
|
|
6 -> 15 = -0.297356
|
|
6 -> 16 = 0.135453
|
|
7 -> 10 = -0.154529
|
|
7 -> 11 = 0.339385
|
|
7 -> 15 = 0.135453
|
|
7 -> 16 = 0.297356
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 9.042770 eV
|
|
--------------------------------
|
|
6 -> 10 = 0.154529
|
|
6 -> 11 = -0.339385
|
|
6 -> 15 = -0.135453
|
|
6 -> 16 = -0.297356
|
|
7 -> 10 = 0.339385
|
|
7 -> 11 = 0.154529
|
|
7 -> 15 = -0.297356
|
|
7 -> 16 = 0.135453
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 10.106657 eV
|
|
--------------------------------
|
|
6 -> 11 = 0.382459
|
|
6 -> 16 = 0.316477
|
|
7 -> 10 = 0.382459
|
|
7 -> 15 = -0.316477
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 11.977287 eV
|
|
--------------------------------
|
|
4 -> 10 = -0.528526
|
|
4 -> 15 = 0.455215
|
|
4 -> 25 = -0.083779
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 11.977287 eV
|
|
--------------------------------
|
|
4 -> 11 = -0.528526
|
|
4 -> 16 = -0.455215
|
|
4 -> 26 = -0.083779
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 12.916274 eV
|
|
--------------------------------
|
|
4 -> 8 = -0.071908
|
|
5 -> 9 = -0.655723
|
|
5 -> 14 = 0.150386
|
|
5 -> 21 = -0.148272
|
|
6 -> 12 = 0.084474
|
|
7 -> 13 = 0.084474
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 13.671682 eV
|
|
--------------------------------
|
|
5 -> 13 = -0.287615
|
|
7 -> 9 = 0.589119
|
|
7 -> 14 = -0.206480
|
|
7 -> 21 = 0.133600
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 19.197991 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 8.024647 7.420223 -0.604424 1.071862
|
|
2 8.658054 7.863913 -0.794141 1.737201
|
|
3 8.658054 7.863913 -0.794141 1.737201
|
|
4 9.042770 8.453124 -0.589646 1.087014
|
|
5 9.042770 8.453124 -0.589646 1.087014
|
|
6 10.106657 9.655362 -0.451294 1.046537
|
|
7 11.977287 11.401180 -0.576106 1.073915
|
|
8 11.977287 11.401180 -0.576106 1.073915
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|
9 12.916274 12.817385 -0.098890 0.982918
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|
10 13.671682 13.616046 -0.055636 1.004174
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|
---------------------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------
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Tr@BSE@G0W0 correlation energy (singlet) = -0.3869875761
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Tr@BSE@G0W0 correlation energy (triplet) = -0.0921289071
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|
Tr@BSE@G0W0 correlation energy = -0.4791164832
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|
Tr@BSE@G0W0 total energy = -109.4641151397
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|
-------------------------------------------------------------------------------
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Total CPU time for G0W0 = 424.592 seconds
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|
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Total CPU time for QuAcK = 485.524 seconds
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