1299 lines
78 KiB
Plaintext
1299 lines
78 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 9
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------------------
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s-type shell with K = 8
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Exponents Contraction
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9046.0000000000 0.0007000000
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1357.0000000000 0.0053890000
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309.3000000000 0.0274060000
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87.7300000000 0.1032070000
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28.5600000000 0.2787230000
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10.2100000000 0.4485400000
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3.8380000000 0.2782380000
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0.7466000000 0.0154400000
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s-type shell with K = 8
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Exponents Contraction
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9046.0000000000 -0.0001530000
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1357.0000000000 -0.0012080000
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309.3000000000 -0.0059920000
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87.7300000000 -0.0245440000
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28.5600000000 -0.0674590000
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10.2100000000 -0.1580780000
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3.8380000000 -0.1218310000
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0.7466000000 0.5490030000
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s-type shell with K = 1
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Exponents Contraction
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0.2248000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0612400000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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13.5500000000 0.0399190000
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2.9170000000 0.2171690000
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0.7973000000 0.5103190000
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p-type shell with K = 1
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Exponents Contraction
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0.2185000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0561100000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.8170000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2300000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 8
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Exponents Contraction
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9046.0000000000 0.0007000000
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1357.0000000000 0.0053890000
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309.3000000000 0.0274060000
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87.7300000000 0.1032070000
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28.5600000000 0.2787230000
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10.2100000000 0.4485400000
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3.8380000000 0.2782380000
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0.7466000000 0.0154400000
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s-type shell with K = 8
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Exponents Contraction
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9046.0000000000 -0.0001530000
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1357.0000000000 -0.0012080000
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309.3000000000 -0.0059920000
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87.7300000000 -0.0245440000
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28.5600000000 -0.0674590000
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10.2100000000 -0.1580780000
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3.8380000000 -0.1218310000
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0.7466000000 0.5490030000
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s-type shell with K = 1
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Exponents Contraction
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0.2248000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0612400000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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13.5500000000 0.0399190000
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2.9170000000 0.2171690000
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0.7973000000 0.5103190000
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p-type shell with K = 1
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Exponents Contraction
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0.2185000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0561100000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.8170000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2300000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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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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1-4 S 0.0000 0.0000 -1.0401 9.04600000e+03 7.00000000e-04
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1.35700000e+03 5.38900000e-03
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3.09300000e+02 2.74060000e-02
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8.77300000e+01 1.03207000e-01
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2.85600000e+01 2.78723000e-01
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1.02100000e+01 4.48540000e-01
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3.83800000e+00 2.78238000e-01
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7.46600000e-01 1.54400000e-02
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9.04600000e+03 -1.53000000e-04
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1.35700000e+03 -1.20800000e-03
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3.09300000e+02 -5.99200000e-03
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8.77300000e+01 -2.45440000e-02
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2.85600000e+01 -6.74590000e-02
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1.02100000e+01 -1.58078000e-01
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3.83800000e+00 -1.21831000e-01
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7.46600000e-01 5.49003000e-01
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2.24800000e-01 1.00000000e+00
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6.12400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02
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2.91700000e+00 2.17169000e-01
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7.97300000e-01 5.10319000e-01
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2.18500000e-01 1.00000000e+00
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5.61100000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00
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2.30000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.0401 9.04600000e+03 7.00000000e-04
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1.35700000e+03 5.38900000e-03
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3.09300000e+02 2.74060000e-02
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8.77300000e+01 1.03207000e-01
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2.85600000e+01 2.78723000e-01
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1.02100000e+01 4.48540000e-01
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3.83800000e+00 2.78238000e-01
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7.46600000e-01 1.54400000e-02
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9.04600000e+03 -1.53000000e-04
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1.35700000e+03 -1.20800000e-03
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3.09300000e+02 -5.99200000e-03
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8.77300000e+01 -2.45440000e-02
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2.85600000e+01 -6.74590000e-02
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1.02100000e+01 -1.58078000e-01
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3.83800000e+00 -1.21831000e-01
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7.46600000e-01 5.49003000e-01
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2.24800000e-01 1.00000000e+00
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6.12400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02
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2.91700000e+00 2.17169000e-01
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7.97300000e-01 5.10319000e-01
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2.18500000e-01 1.00000000e+00
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5.61100000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00
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2.30000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.026598 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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7
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10
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13
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19
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25
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26
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27
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28
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29
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32
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35
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38
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44
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Computed ERIs in 1.183719 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.322 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 | -80.2939131657 | 0.793481 | 0.028160 |
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| 2 | -123.7110796263 | 1.174405 | 0.162621 |
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| 3 | -109.9269842308 | 0.243640 | 0.599874 |
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| 4 | -109.4527929109 | 0.066351 | 0.741416 |
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| 5 | -108.9267807385 | 0.009561 | 0.718481 |
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| 6 | -108.9579534596 | 0.001410 | 0.718074 |
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| 7 | -108.9586587067 | 0.000274 | 0.717603 |
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| 8 | -108.9607615647 | 0.000017 | 0.717621 |
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| 9 | -108.9607031697 | 0.000004 | 0.717619 |
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| 10 | -108.9607143163 | 0.000000 | 0.717619 |
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| 11 | -108.9607140846 | 0.000000 | 0.717619 |
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----------------------------------------------------
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-----------------------------------------
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Summary
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-----------------------------------------
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One-electron energy = -194.0085648896
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Kinetic energy = 108.6818158240
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Potential energy = -302.6903807136
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-----------------------------------------
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Two-electron energy = 61.4921136234
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Coulomb energy = 74.5776896359
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Exchange energy = -13.0855760125
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-----------------------------------------
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Electronic energy = -132.5164512661
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Nuclear repulsion = 23.5557371815
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Hartree-Fock energy = -108.9607140846
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-----------------------------------------
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HF HOMO energy (eV) = -16.702326
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HF LUMO energy (eV) = 2.825078
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HF HOMO-LUMO gap (eV) = 19.527404
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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 0.70816186 -0.70890635 0.01761270 -0.00547620 -0.00192631
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2 0.00591353 -0.00659987 -0.63613678 0.62936805 0.22127497
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3 -0.00338355 0.01362390 -0.23884701 0.41173538 0.27397890
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4 -0.00063320 0.00984597 -0.00481596 0.19974174 0.04562925
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00234386 -0.00302890 -0.32162918 -0.31797176 -0.66826666
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 -0.00120392 0.00514873 -0.02788918 -0.12723379 -0.20214123
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -0.00027475 0.00209127 0.00694093 0.03124319 -0.00132625
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14 -0.00070246 0.00067523 0.01578209 0.00106034 0.01257804
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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 -0.00070246 0.00067523 0.01578209 0.00106034 0.01257804
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00005000 -0.00121094 -0.02770535 -0.01855797 -0.02403903
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20 0.00136288 -0.00183062 0.01067009 -0.02267476 0.00359968
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21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00136288 -0.00183062 0.01067009 -0.02267476 0.00359968
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00003900 0.00021919 0.02220702 -0.02763097 0.00077809
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26 0.70816187 0.70890635 0.01761270 0.00547620 -0.00192631
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27 0.00591353 0.00659987 -0.63613678 -0.62936805 0.22127497
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28 -0.00338355 -0.01362390 -0.23884701 -0.41173538 0.27397890
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29 -0.00063320 -0.00984597 -0.00481596 -0.19974174 0.04562925
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.00234386 -0.00302890 0.32162918 -0.31797176 0.66826666
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00120392 0.00514873 0.02788918 -0.12723379 0.20214123
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.00027475 0.00209127 -0.00694093 0.03124319 0.00132625
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39 -0.00070246 -0.00067523 0.01578209 -0.00106034 0.01257804
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40 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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42 -0.00070246 -0.00067523 0.01578209 -0.00106034 0.01257804
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 -0.00005000 0.00121094 -0.02770535 0.01855797 -0.02403903
|
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45 0.00136288 0.00183062 0.01067009 0.02267476 0.00359968
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00136288 0.00183062 0.01067009 0.02267476 0.00359968
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|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00003900 -0.00021919 0.02220702 0.02763097 0.00077809
|
|
6 7 8 9 10
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|
1 0.00000000 0.00000000 -0.02036844 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.03855350 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 1.61653360 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 13.89079774 0.00000000 0.00000000
|
|
5 0.60155410 -0.18876341 0.00000000 -0.43250091 0.13571333
|
|
6 -0.18876341 -0.60155410 0.00000000 0.13571333 0.43250090
|
|
7 0.00000000 0.00000000 -0.03549359 0.00000000 0.00000000
|
|
8 0.23221282 -0.07286674 0.00000000 -0.35262604 0.11064961
|
|
9 -0.07286674 -0.23221282 0.00000000 0.11064961 0.35262604
|
|
10 0.00000000 0.00000000 1.01198812 0.00000000 0.00000000
|
|
11 0.01233610 -0.00387098 0.00000000 -1.30160701 0.40842788
|
|
12 -0.00387098 -0.01233610 0.00000000 0.40842788 1.30160701
|
|
13 0.00000000 0.00000000 4.06992704 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 -0.00001998 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.04169120 -0.01308240 0.00000000 0.02057620 -0.00645655
|
|
17 0.00000000 0.00000000 -0.00001998 0.00000000 0.00000000
|
|
18 -0.01308240 -0.04169120 0.00000000 -0.00645655 -0.02057620
|
|
19 0.00000000 0.00000000 -0.01119625 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.11878783 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01585840 -0.00497625 0.00000000 -0.03937784 0.01235627
|
|
23 0.00000000 0.00000000 -0.11878783 0.00000000 0.00000000
|
|
24 -0.00497626 -0.01585840 0.00000000 0.01235627 0.03937784
|
|
25 0.00000000 0.00000000 0.26534188 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.02036844 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 -0.03855350 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.61653360 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 -13.89079774 0.00000000 0.00000000
|
|
30 0.60155410 -0.18876341 0.00000000 0.43250091 -0.13571333
|
|
31 -0.18876341 -0.60155410 0.00000000 -0.13571333 -0.43250090
|
|
32 0.00000000 0.00000000 -0.03549359 0.00000000 0.00000000
|
|
33 0.23221282 -0.07286674 0.00000000 0.35262604 -0.11064961
|
|
34 -0.07286674 -0.23221282 0.00000000 -0.11064961 -0.35262604
|
|
35 0.00000000 0.00000000 1.01198812 0.00000000 0.00000000
|
|
36 0.01233610 -0.00387098 0.00000000 1.30160701 -0.40842788
|
|
37 -0.00387098 -0.01233610 0.00000000 -0.40842788 -1.30160701
|
|
38 0.00000000 0.00000000 4.06992704 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00001998 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.04169120 0.01308240 0.00000000 0.02057620 -0.00645655
|
|
42 0.00000000 0.00000000 0.00001998 0.00000000 0.00000000
|
|
43 0.01308240 0.04169120 0.00000000 -0.00645655 -0.02057620
|
|
44 0.00000000 0.00000000 0.01119625 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.11878783 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.01585840 0.00497625 0.00000000 -0.03937784 0.01235627
|
|
48 0.00000000 0.00000000 0.11878783 0.00000000 0.00000000
|
|
49 0.00497626 0.01585840 0.00000000 0.01235627 0.03937784
|
|
50 0.00000000 0.00000000 -0.26534188 0.00000000 0.00000000
|
|
11 12 13 14 15
|
|
1 -0.05873371 0.00000000 0.00000000 -0.04315623 0.00000000
|
|
2 -0.32826302 0.00000000 0.00000000 -0.22365812 0.00000000
|
|
3 -0.13642683 0.00000000 0.00000000 -0.35775645 0.00000000
|
|
4 1.01423886 0.00000000 0.00000000 0.26322126 0.00000000
|
|
5 0.00000000 0.14175094 -0.04447976 0.00000000 0.47863766
|
|
6 0.00000000 -0.04447976 -0.14175094 0.00000000 -0.15018414
|
|
7 0.13633086 0.00000000 0.00000000 -0.02505561 0.00000000
|
|
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|
|
28 -103.50122348 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 -3.27591093 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 -0.29831384 0.09360635 0.00000000 0.00000000
|
|
31 0.00000000 0.09360635 0.29831385 0.00000000 0.00000000
|
|
32 -0.78907220 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
33 0.00000000 0.21327337 -0.06692194 0.00000000 0.00000000
|
|
34 0.00000000 -0.06692194 -0.21327337 0.00000000 0.00000000
|
|
35 62.65362041 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 -0.05528143 0.01734647 0.00000000 0.00000000
|
|
37 0.00000000 0.01734647 0.05528143 0.00000000 0.00000000
|
|
38 0.68224785 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
39 0.12588913 0.00000000 0.00000000 -0.00155221 0.67752544
|
|
40 0.00000000 0.00000000 0.00000000 -0.78233899 -0.00179234
|
|
41 0.00000000 -0.67817434 0.21280080 0.00000000 0.00000000
|
|
42 0.12588913 0.00000000 0.00000000 0.00155221 -0.67752544
|
|
43 0.00000000 0.21280080 0.67817434 0.00000000 0.00000000
|
|
44 -0.39312594 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
45 -1.35202467 0.00000000 0.00000000 0.00072223 -0.31524619
|
|
46 -0.00000000 0.00000000 0.00000000 0.36401495 0.00083396
|
|
47 0.00000000 0.47167848 -0.14800554 0.00000000 0.00000000
|
|
48 -1.35202467 0.00000000 0.00000000 -0.00072223 0.31524619
|
|
49 0.00000000 -0.14800554 -0.47167848 0.00000000 0.00000000
|
|
50 -20.92403737 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
41 42 43 44 45
|
|
1 -0.74844758 0.00000000 0.00000000 -1.08764363 0.00000000
|
|
2 -2.92942630 -0.00000000 0.00000000 -4.26572894 0.00000000
|
|
3 2.73908900 -0.00000001 0.00000001 3.57792486 0.00000000
|
|
4 0.49569158 0.00000000 -0.00000000 13.31570656 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.41547252
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.13037342
|
|
7 0.45715095 -0.00000000 0.00000000 1.03383400 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.80392220
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.25226719
|
|
10 -0.67871312 -0.00000000 0.00000000 0.49022929 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.33711522
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.10578525
|
|
13 0.33339686 0.00000000 -0.00000000 2.78942994 0.00000000
|
|
14 0.29689517 0.00024380 -0.77032251 -0.02526966 0.00000000
|
|
15 0.00000000 -0.88949181 -0.00028151 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 1.09821405
|
|
17 0.29689517 -0.00024380 0.77032251 -0.02526966 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.34461466
|
|
19 -0.49726492 -0.00000000 0.00000000 0.63136906 0.00000000
|
|
20 -0.90254624 -0.00015961 0.50432264 -1.81337039 0.00000000
|
|
21 -0.00000000 0.58234162 0.00018430 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.83246438
|
|
23 -0.90254624 0.00015961 -0.50432264 -1.81337039 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.26122360
|
|
25 -1.08264081 -0.00000000 0.00000000 -1.60154669 0.00000000
|
|
26 -0.74844758 0.00000000 -0.00000000 1.08764363 0.00000000
|
|
27 -2.92942631 0.00000000 -0.00000000 4.26572894 0.00000000
|
|
28 2.73908900 0.00000001 -0.00000001 -3.57792486 0.00000000
|
|
29 0.49569159 -0.00000000 0.00000000 -13.31570656 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.41547252
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.13037342
|
|
32 -0.45715095 -0.00000000 0.00000000 1.03383400 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.80392220
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.25226719
|
|
35 0.67871312 -0.00000000 0.00000000 0.49022929 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.33711522
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10578525
|
|
38 -0.33339686 0.00000000 -0.00000000 2.78942994 0.00000000
|
|
39 0.29689517 -0.00024380 0.77032251 0.02526966 0.00000000
|
|
40 0.00000000 0.88949181 0.00028151 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 1.09821405
|
|
42 0.29689517 0.00024380 -0.77032251 0.02526966 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.34461466
|
|
44 -0.49726492 0.00000000 -0.00000000 -0.63136906 0.00000000
|
|
45 -0.90254624 0.00015961 -0.50432264 1.81337039 0.00000000
|
|
46 -0.00000000 -0.58234162 -0.00018430 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.83246438
|
|
48 -0.90254624 -0.00015961 0.50432264 1.81337039 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.26122360
|
|
50 -1.08264081 0.00000000 -0.00000000 1.60154669 0.00000000
|
|
46 47 48 49 50
|
|
1 0.00000000 -1.06819369 -0.49521421 -1.36556374 1.91118689
|
|
2 0.00000000 -4.14962167 -2.26612940 -2.88752063 4.77278326
|
|
3 0.00000000 2.62074692 -18.59274494 6.98068950 -6.01211474
|
|
4 0.00000000 0.43318077 2.74673563 0.67346870 -15.14233022
|
|
5 -0.13037342 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.41547252 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.37780531 -1.22545119 0.11906007 0.51522750
|
|
8 0.25226719 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.80392220 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.14488395 -11.45938240 -0.22891488 1.11741296
|
|
11 0.10578525 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.33711522 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.08285738 0.65150933 0.16743992 -3.17487550
|
|
14 0.00000000 -0.24008930 0.69344351 -1.63348691 1.54087042
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.34461466 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.24008930 0.69344351 -1.63348691 1.54087042
|
|
18 -1.09821405 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.74366382 -1.09000354 -1.42025002 2.22306453
|
|
20 0.00000000 -0.69124247 -0.70987050 -1.61826192 2.96518997
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.26122360 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -0.69124247 -0.70987050 -1.61826192 2.96518997
|
|
24 0.83246438 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 -1.01507586 -3.67916719 -1.82838711 2.91693720
|
|
26 0.00000000 -1.06819369 0.49521421 -1.36556374 -1.91118689
|
|
27 0.00000000 -4.14962167 2.26612940 -2.88752063 -4.77278326
|
|
28 0.00000000 2.62074692 18.59274494 6.98068950 6.01211474
|
|
29 0.00000000 0.43318077 -2.74673563 0.67346870 15.14233022
|
|
30 0.13037342 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.41547252 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.37780531 -1.22545119 -0.11906007 0.51522750
|
|
33 -0.25226719 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 -0.80392220 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -0.14488396 -11.45938240 0.22891488 1.11741296
|
|
36 -0.10578525 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.33711522 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.08285738 0.65150933 -0.16743992 -3.17487550
|
|
39 0.00000000 -0.24008930 -0.69344351 -1.63348691 -1.54087042
|
|
40 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
41 -0.34461466 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 -0.24008930 -0.69344351 -1.63348691 -1.54087042
|
|
43 -1.09821405 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.74366382 1.09000354 -1.42025002 -2.22306453
|
|
45 0.00000000 -0.69124247 0.70987050 -1.61826192 -2.96518997
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.26122360 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.69124247 0.70987050 -1.61826192 -2.96518997
|
|
49 0.83246438 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 -1.01507586 3.67916719 -1.82838711 -2.91693720
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -15.69750790
|
|
2 -15.69413457
|
|
3 -1.47703567
|
|
4 -0.78212184
|
|
5 -0.63377078
|
|
6 -0.61379917
|
|
7 -0.61379917
|
|
8 0.10381969
|
|
9 0.12372895
|
|
10 0.12372895
|
|
11 0.12725086
|
|
12 0.15048255
|
|
13 0.15048255
|
|
14 0.19037002
|
|
15 0.25238266
|
|
16 0.25238266
|
|
17 0.32288349
|
|
18 0.58596545
|
|
19 0.58596545
|
|
20 0.65662026
|
|
21 0.69652369
|
|
22 0.77508981
|
|
23 0.80052262
|
|
24 0.80052262
|
|
25 0.86587349
|
|
26 0.86587349
|
|
27 0.94105402
|
|
28 0.98124810
|
|
29 0.98124810
|
|
30 1.08458600
|
|
31 1.08458600
|
|
32 1.20881903
|
|
33 1.38401328
|
|
34 1.38401328
|
|
35 1.55441570
|
|
36 1.70403411
|
|
37 2.22261034
|
|
38 2.22261035
|
|
39 2.24541005
|
|
40 2.24541005
|
|
41 2.45350320
|
|
42 2.65087660
|
|
43 2.65087660
|
|
44 3.01932419
|
|
45 3.13097509
|
|
46 3.13097509
|
|
47 3.23114153
|
|
48 3.38147395
|
|
49 6.23899457
|
|
50 7.15780722
|
|
|
|
Total CPU time for RHF = 0.088 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 0.846 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| RPA@G0W0 calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.718556 | 19.552905 |
|
|
| 2 | 0.718556 | 19.552905 |
|
|
| 3 | 0.737528 | 20.069162 |
|
|
| 4 | 0.740546 | 20.151297 |
|
|
| 5 | 0.744503 | 20.258969 |
|
|
| 6 | 0.744503 | 20.258969 |
|
|
| 7 | 0.757842 | 20.621931 |
|
|
| 8 | 0.757842 | 20.621931 |
|
|
| 9 | 0.764282 | 20.797165 |
|
|
| 10 | 0.768358 | 20.908093 |
|
|
| 11 | 0.768786 | 20.919733 |
|
|
| 12 | 0.768786 | 20.919733 |
|
|
| 13 | 0.783776 | 21.327641 |
|
|
| 14 | 0.783776 | 21.327641 |
|
|
| 15 | 0.787348 | 21.424829 |
|
|
| 16 | 0.787348 | 21.424829 |
|
|
| 17 | 0.792001 | 21.551440 |
|
|
| 18 | 0.800596 | 21.785326 |
|
|
| 19 | 0.809610 | 22.030598 |
|
|
| 20 | 0.809610 | 22.030598 |
|
|
| 21 | 0.828519 | 22.545162 |
|
|
| 22 | 0.866182 | 23.570008 |
|
|
| 23 | 0.891675 | 24.263700 |
|
|
| 24 | 0.896377 | 24.391665 |
|
|
| 25 | 0.896377 | 24.391665 |
|
|
| 26 | 0.913922 | 24.869084 |
|
|
| 27 | 0.916259 | 24.932667 |
|
|
| 28 | 0.916259 | 24.932667 |
|
|
| 29 | 0.934060 | 25.417057 |
|
|
| 30 | 0.934060 | 25.417057 |
|
|
| 31 | 0.940820 | 25.601025 |
|
|
| 32 | 0.940820 | 25.601025 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -427.150947 | 12.892935 | 0.826965 | -416.488947 |
|
|
| 2 | -427.059154 | 12.870108 | 0.827595 | -416.407915 |
|
|
| 3 | -40.192188 | 4.763812 | 0.551195 | -37.566398 |
|
|
| 4 | -21.282619 | 1.854114 | 0.909794 | -19.595758 |
|
|
| 5 | -17.245781 | 1.336853 | 0.929108 | -16.003701 |
|
|
| 6 | -16.702326 | -0.096223 | 0.941945 | -16.792963 |
|
|
| 7 | -16.702326 | -0.096223 | 0.941945 | -16.792963 |
|
|
| 8 | 2.825078 | -0.131772 | 0.995882 | 2.693848 |
|
|
| 9 | 3.366836 | -0.545637 | 0.972303 | 2.836312 |
|
|
| 10 | 3.366836 | -0.545637 | 0.972303 | 2.836312 |
|
|
| 11 | 3.462672 | -0.248813 | 0.991119 | 3.216069 |
|
|
| 12 | 4.094839 | -0.232753 | 0.993503 | 3.863598 |
|
|
| 13 | 4.094839 | -0.232753 | 0.993503 | 3.863598 |
|
|
| 14 | 5.180232 | -0.184423 | 0.994815 | 4.996765 |
|
|
| 15 | 6.867682 | -0.724125 | 0.968900 | 6.166077 |
|
|
| 16 | 6.867682 | -0.724125 | 0.968900 | 6.166077 |
|
|
| 17 | 8.786107 | -0.273655 | 0.991263 | 8.514844 |
|
|
| 18 | 15.944932 | -0.573093 | 0.979696 | 15.383475 |
|
|
| 19 | 15.944932 | -0.573093 | 0.979696 | 15.383475 |
|
|
| 20 | 17.867547 | -0.823996 | 0.976816 | 17.062655 |
|
|
| 21 | 18.953375 | -1.214659 | 0.961547 | 17.785424 |
|
|
| 22 | 21.091268 | -1.151899 | 0.957396 | 19.988445 |
|
|
| 23 | 21.783330 | -0.969006 | 0.941249 | 20.871255 |
|
|
| 24 | 21.783330 | -0.969006 | 0.941249 | 20.871255 |
|
|
| 25 | 23.561618 | -1.016393 | 0.683777 | 22.866632 |
|
|
| 26 | 23.561618 | -1.016393 | 0.683777 | 22.866632 |
|
|
| 27 | 25.607384 | -1.045780 | 0.571233 | 25.010000 |
|
|
| 28 | 26.701121 | -1.815781 | 0.729254 | 25.376955 |
|
|
| 29 | 26.701121 | -1.815781 | 0.729254 | 25.376955 |
|
|
| 30 | 29.513088 | -2.715081 | 0.787330 | 27.375425 |
|
|
| 31 | 29.513088 | -2.715081 | 0.787330 | 27.375425 |
|
|
| 32 | 32.893641 | -2.538875 | 0.484691 | 31.663073 |
|
|
| 33 | 37.660920 | -1.946175 | 0.500268 | 36.687311 |
|
|
| 34 | 37.660920 | -1.946175 | 0.500268 | 36.687311 |
|
|
| 35 | 42.297806 | -2.050358 | 0.431453 | 41.413173 |
|
|
| 36 | 46.369130 | -2.263669 | 0.437716 | 45.378286 |
|
|
| 37 | 60.480308 | -3.408143 | 0.120593 | 60.069309 |
|
|
| 38 | 60.480308 | -3.408143 | 0.120593 | 60.069309 |
|
|
| 39 | 61.100720 | -1.613983 | 0.642597 | 60.063578 |
|
|
| 40 | 61.100720 | -1.613983 | 0.642597 | 60.063578 |
|
|
| 41 | 66.763223 | -1.377687 | 0.343241 | 66.290344 |
|
|
| 42 | 72.134027 | -2.897511 | 0.424622 | 70.903679 |
|
|
| 43 | 72.134027 | -2.897511 | 0.424622 | 70.903679 |
|
|
| 44 | 82.159996 | -1.007036 | 0.057638 | 82.101952 |
|
|
| 45 | 85.198172 | -1.456867 | 0.084928 | 85.074442 |
|
|
| 46 | 85.198172 | -1.456867 | 0.084928 | 85.074442 |
|
|
| 47 | 87.923840 | -2.723515 | 0.300756 | 87.104725 |
|
|
| 48 | 92.014593 | -7.021467 | 0.049787 | 91.665015 |
|
|
| 49 | 169.771690 | 2.743705 | 0.117024 | 170.092768 |
|
|
| 50 | 194.773855 | -2.102989 | 0.319819 | 194.101280 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -16.792963
|
|
G0W0 LUMO energy (eV): 2.693848
|
|
G0W0 HOMO-LUMO gap (eV): 19.486811
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.3594321882
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.3594321882
|
|
Tr@RPA@G0W0 total energy = -109.3201462728
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.365781 | 9.953410 |
|
|
| 2 | 0.374113 | 10.180128 |
|
|
| 3 | 0.374113 | 10.180128 |
|
|
| 4 | 0.388298 | 10.566117 |
|
|
| 5 | 0.388298 | 10.566117 |
|
|
| 6 | 0.504101 | 13.717293 |
|
|
| 7 | 0.507220 | 13.802160 |
|
|
| 8 | 0.517072 | 14.070245 |
|
|
| 9 | 0.517072 | 14.070245 |
|
|
| 10 | 0.522665 | 14.222432 |
|
|
| 11 | 0.522665 | 14.222432 |
|
|
| 12 | 0.533276 | 14.511183 |
|
|
| 13 | 0.545437 | 14.842086 |
|
|
| 14 | 0.545437 | 14.842086 |
|
|
| 15 | 0.545871 | 14.853906 |
|
|
| 16 | 0.545871 | 14.853906 |
|
|
| 17 | 0.547948 | 14.910430 |
|
|
| 18 | 0.548012 | 14.912175 |
|
|
| 19 | 0.548012 | 14.912175 |
|
|
| 20 | 0.558485 | 15.197150 |
|
|
| 21 | 0.580200 | 15.788034 |
|
|
| 22 | 0.588027 | 16.001024 |
|
|
| 23 | 0.588027 | 16.001024 |
|
|
| 24 | 0.602150 | 16.385341 |
|
|
| 25 | 0.602150 | 16.385341 |
|
|
| 26 | 0.619708 | 16.863112 |
|
|
| 27 | 0.619799 | 16.865599 |
|
|
| 28 | 0.619799 | 16.865599 |
|
|
| 29 | 0.626006 | 17.034495 |
|
|
| 30 | 0.653740 | 17.789182 |
|
|
| 31 | 0.655872 | 17.847196 |
|
|
| 32 | 0.655872 | 17.847196 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 9.953410 eV
|
|
--------------------------------
|
|
6 -> 10 = -0.434682
|
|
6 -> 16 = 0.245826
|
|
7 -> 9 = 0.434682
|
|
7 -> 15 = -0.245826
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 10.180128 eV
|
|
--------------------------------
|
|
5 -> 9 = 0.629008
|
|
5 -> 15 = -0.318485
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 10.180128 eV
|
|
--------------------------------
|
|
5 -> 10 = 0.629008
|
|
5 -> 16 = -0.318485
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 10.566117 eV
|
|
--------------------------------
|
|
6 -> 9 = -0.230739
|
|
6 -> 10 = -0.378118
|
|
6 -> 15 = 0.120210
|
|
6 -> 16 = 0.196996
|
|
7 -> 9 = -0.378118
|
|
7 -> 10 = 0.230739
|
|
7 -> 15 = 0.196996
|
|
7 -> 16 = -0.120210
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.566117 eV
|
|
--------------------------------
|
|
6 -> 9 = -0.378118
|
|
6 -> 10 = 0.230739
|
|
6 -> 15 = 0.196996
|
|
6 -> 16 = -0.120210
|
|
7 -> 9 = 0.230739
|
|
7 -> 10 = 0.378118
|
|
7 -> 15 = -0.120210
|
|
7 -> 16 = -0.196996
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 13.717293 eV
|
|
--------------------------------
|
|
5 -> 11 = 0.673675
|
|
5 -> 14 = 0.175255
|
|
6 -> 12 = 0.072660
|
|
7 -> 13 = 0.072660
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 13.802160 eV
|
|
--------------------------------
|
|
4 -> 11 = -0.141986
|
|
5 -> 8 = 0.623099
|
|
5 -> 17 = 0.133746
|
|
6 -> 9 = 0.191890
|
|
7 -> 10 = 0.191890
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 14.070245 eV
|
|
--------------------------------
|
|
5 -> 13 = -0.363651
|
|
7 -> 11 = 0.572061
|
|
7 -> 14 = 0.183755
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 14.070245 eV
|
|
--------------------------------
|
|
5 -> 12 = 0.363651
|
|
6 -> 11 = -0.572061
|
|
6 -> 14 = -0.183755
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 14.222432 eV
|
|
--------------------------------
|
|
5 -> 13 = 0.601830
|
|
7 -> 11 = 0.346092
|
|
7 -> 14 = 0.113858
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 19.486811 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 9.953410 9.542828 -0.410583 1.068119
|
|
2 10.180128 9.751855 -0.428272 1.072956
|
|
3 10.180128 9.751855 -0.428272 1.072956
|
|
4 10.566117 10.154897 -0.411221 0.962219
|
|
5 10.566117 10.154897 -0.411221 0.962219
|
|
6 13.717293 13.670449 -0.046844 1.002386
|
|
7 13.802160 13.699487 -0.102673 0.994251
|
|
8 14.070245 14.024135 -0.046110 1.010147
|
|
9 14.070245 14.024135 -0.046110 1.010147
|
|
10 14.222432 14.196495 -0.025936 1.009533
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.284839 | 7.750854 |
|
|
| 2 | 0.309464 | 8.420944 |
|
|
| 3 | 0.309464 | 8.420944 |
|
|
| 4 | 0.325661 | 8.861691 |
|
|
| 5 | 0.325661 | 8.861691 |
|
|
| 6 | 0.365781 | 9.953410 |
|
|
| 7 | 0.433773 | 11.803556 |
|
|
| 8 | 0.433773 | 11.803556 |
|
|
| 9 | 0.472303 | 12.852020 |
|
|
| 10 | 0.498668 | 13.569459 |
|
|
| 11 | 0.502748 | 13.680482 |
|
|
| 12 | 0.502748 | 13.680482 |
|
|
| 13 | 0.521136 | 14.180825 |
|
|
| 14 | 0.521136 | 14.180825 |
|
|
| 15 | 0.531221 | 14.455261 |
|
|
| 16 | 0.538744 | 14.659970 |
|
|
| 17 | 0.538744 | 14.659970 |
|
|
| 18 | 0.541389 | 14.731951 |
|
|
| 19 | 0.541389 | 14.731951 |
|
|
| 20 | 0.547948 | 14.910430 |
|
|
| 21 | 0.559387 | 15.221704 |
|
|
| 22 | 0.581404 | 15.820822 |
|
|
| 23 | 0.581404 | 15.820822 |
|
|
| 24 | 0.594618 | 16.180371 |
|
|
| 25 | 0.594618 | 16.180371 |
|
|
| 26 | 0.601172 | 16.358726 |
|
|
| 27 | 0.613246 | 16.687284 |
|
|
| 28 | 0.613246 | 16.687284 |
|
|
| 29 | 0.616544 | 16.777017 |
|
|
| 30 | 0.619708 | 16.863112 |
|
|
| 31 | 0.646166 | 17.583081 |
|
|
| 32 | 0.652541 | 17.756548 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 7.750854 eV
|
|
--------------------------------
|
|
6 -> 9 = 0.418834
|
|
6 -> 15 = -0.276289
|
|
7 -> 10 = 0.418834
|
|
7 -> 16 = -0.276289
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 8.420944 eV
|
|
--------------------------------
|
|
5 -> 9 = 0.608402
|
|
5 -> 15 = -0.357920
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 8.420944 eV
|
|
--------------------------------
|
|
5 -> 10 = 0.608402
|
|
5 -> 16 = -0.357920
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 8.861691 eV
|
|
--------------------------------
|
|
6 -> 9 = -0.109013
|
|
6 -> 10 = 0.411717
|
|
6 -> 16 = -0.253094
|
|
7 -> 9 = 0.411717
|
|
7 -> 10 = 0.109013
|
|
7 -> 15 = -0.253094
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 8.861691 eV
|
|
--------------------------------
|
|
6 -> 9 = -0.411717
|
|
6 -> 10 = -0.109013
|
|
6 -> 15 = 0.253094
|
|
7 -> 9 = -0.109013
|
|
7 -> 10 = 0.411717
|
|
7 -> 16 = -0.253094
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 9.953410 eV
|
|
--------------------------------
|
|
6 -> 10 = -0.434682
|
|
6 -> 16 = 0.245826
|
|
7 -> 9 = 0.434682
|
|
7 -> 15 = -0.245826
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 11.803556 eV
|
|
--------------------------------
|
|
4 -> 9 = -0.602825
|
|
4 -> 15 = 0.361250
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 11.803556 eV
|
|
--------------------------------
|
|
4 -> 10 = -0.602825
|
|
4 -> 16 = 0.361250
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 12.852020 eV
|
|
--------------------------------
|
|
4 -> 8 = -0.089352
|
|
5 -> 11 = 0.656632
|
|
5 -> 14 = 0.166357
|
|
6 -> 12 = -0.100809
|
|
7 -> 13 = -0.100809
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 13.569459 eV
|
|
--------------------------------
|
|
4 -> 11 = -0.155318
|
|
5 -> 8 = 0.662109
|
|
5 -> 17 = 0.170026
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 19.486811 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 7.750854 5.331615 -2.419239 3.670654
|
|
2 8.420944 7.918156 -0.502787 1.061360
|
|
3 8.420944 7.918156 -0.502787 1.061360
|
|
4 8.861691 8.395439 -0.466252 1.102406
|
|
5 8.861691 8.395439 -0.466252 1.102406
|
|
6 9.953410 9.542828 -0.410583 1.068119
|
|
7 11.803556 11.336163 -0.467393 1.001935
|
|
8 11.803556 11.336163 -0.467393 1.001935
|
|
9 12.852020 12.741455 -0.110565 1.023254
|
|
10 13.569459 13.472341 -0.097118 1.026359
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.3135349904
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.0639764343
|
|
Tr@BSE@G0W0 correlation energy = -0.3775114247
|
|
Tr@BSE@G0W0 total energy = -109.3382255093
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 15.961 seconds
|
|
|
|
Total CPU time for QuAcK = 17.256 seconds
|
|
|