4986 lines
369 KiB
Plaintext
4986 lines
369 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 15
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------------------
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s-type shell with K = 9
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Exponents Contraction
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45840.0000000000 0.0000920000
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6868.0000000000 0.0007170000
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1563.0000000000 0.0037490000
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442.4000000000 0.0155320000
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144.3000000000 0.0531460000
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52.1800000000 0.1467870000
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20.3400000000 0.3046630000
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8.3810000000 0.3976840000
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3.5290000000 0.2176410000
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s-type shell with K = 9
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Exponents Contraction
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45840.0000000000 -0.0000200000
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6868.0000000000 -0.0001590000
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1563.0000000000 -0.0008240000
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442.4000000000 -0.0034780000
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144.3000000000 -0.0119660000
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52.1800000000 -0.0353880000
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20.3400000000 -0.0800770000
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8.3810000000 -0.1467220000
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3.5290000000 -0.1163600000
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s-type shell with K = 1
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Exponents Contraction
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1.0540000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.4118000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1552000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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49.3300000000 0.0055330000
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11.3700000000 0.0379620000
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3.4350000000 0.1490280000
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p-type shell with K = 1
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Exponents Contraction
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1.1820000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.4173000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1428000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.8370000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.9680000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3350000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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2.0270000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.6850000000 1.0000000000
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g-type shell with K = 1
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Exponents Contraction
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1.4270000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 15
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------------------
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s-type shell with K = 9
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Exponents Contraction
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45840.0000000000 0.0000920000
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6868.0000000000 0.0007170000
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1563.0000000000 0.0037490000
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442.4000000000 0.0155320000
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144.3000000000 0.0531460000
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52.1800000000 0.1467870000
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20.3400000000 0.3046630000
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8.3810000000 0.3976840000
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3.5290000000 0.2176410000
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s-type shell with K = 9
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Exponents Contraction
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45840.0000000000 -0.0000200000
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6868.0000000000 -0.0001590000
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1563.0000000000 -0.0008240000
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442.4000000000 -0.0034780000
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144.3000000000 -0.0119660000
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52.1800000000 -0.0353880000
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20.3400000000 -0.0800770000
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8.3810000000 -0.1467220000
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3.5290000000 -0.1163600000
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s-type shell with K = 1
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Exponents Contraction
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1.0540000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.4118000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1552000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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49.3300000000 0.0055330000
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11.3700000000 0.0379620000
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3.4350000000 0.1490280000
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p-type shell with K = 1
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Exponents Contraction
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1.1820000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.4173000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1428000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.8370000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.9680000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3350000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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2.0270000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.6850000000 1.0000000000
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g-type shell with K = 1
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Exponents Contraction
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1.4270000000 1.0000000000
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------------------
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Number of shells 30
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------------------
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------------------
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Number of basis functions 140
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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 4.58400000e+04 9.20000000e-05
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6.86800000e+03 7.17000000e-04
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1.56300000e+03 3.74900000e-03
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4.42400000e+02 1.55320000e-02
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1.44300000e+02 5.31460000e-02
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5.21800000e+01 1.46787000e-01
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2.03400000e+01 3.04663000e-01
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8.38100000e+00 3.97684000e-01
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3.52900000e+00 2.17641000e-01
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4.58400000e+04 -2.00000000e-05
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6.86800000e+03 -1.59000000e-04
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1.56300000e+03 -8.24000000e-04
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4.42400000e+02 -3.47800000e-03
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1.44300000e+02 -1.19660000e-02
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5.21800000e+01 -3.53880000e-02
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2.03400000e+01 -8.00770000e-02
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8.38100000e+00 -1.46722000e-01
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3.52900000e+00 -1.16360000e-01
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1.05400000e+00 1.00000000e+00
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4.11800000e-01 1.00000000e+00
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1.55200000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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|
6-17 P 0.0000 0.0000 -1.0401 4.93300000e+01 5.53300000e-03
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|
1.13700000e+01 3.79620000e-02
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3.43500000e+00 1.49028000e-01
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1.18200000e+00 1.00000000e+00
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|
4.17300000e-01 1.00000000e+00
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||
|
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|
1.42800000e-01 1.00000000e+00
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|
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|
-----------------------------------------------------------------------
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|
18-35 D 0.0000 0.0000 -1.0401 2.83700000e+00 1.00000000e+00
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9.68000000e-01 1.00000000e+00
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|
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|
3.35000000e-01 1.00000000e+00
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|
-----------------------------------------------------------------------
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|
36-55 F 0.0000 0.0000 -1.0401 2.02700000e+00 1.00000000e+00
|
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|
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|
6.85000000e-01 1.00000000e+00
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|
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|
-----------------------------------------------------------------------
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|
56-70 G 0.0000 0.0000 -1.0401 1.42700000e+00 1.00000000e+00
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|
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|
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|
-----------------------------------------------------------------------
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|
71-75 S 0.0000 0.0000 1.0401 4.58400000e+04 9.20000000e-05
|
||
|
6.86800000e+03 7.17000000e-04
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|
1.56300000e+03 3.74900000e-03
|
||
|
4.42400000e+02 1.55320000e-02
|
||
|
1.44300000e+02 5.31460000e-02
|
||
|
5.21800000e+01 1.46787000e-01
|
||
|
2.03400000e+01 3.04663000e-01
|
||
|
8.38100000e+00 3.97684000e-01
|
||
|
3.52900000e+00 2.17641000e-01
|
||
|
|
||
|
4.58400000e+04 -2.00000000e-05
|
||
|
6.86800000e+03 -1.59000000e-04
|
||
|
1.56300000e+03 -8.24000000e-04
|
||
|
4.42400000e+02 -3.47800000e-03
|
||
|
1.44300000e+02 -1.19660000e-02
|
||
|
5.21800000e+01 -3.53880000e-02
|
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|
2.03400000e+01 -8.00770000e-02
|
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|
8.38100000e+00 -1.46722000e-01
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|
3.52900000e+00 -1.16360000e-01
|
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|
|
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|
1.05400000e+00 1.00000000e+00
|
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|
|
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|
4.11800000e-01 1.00000000e+00
|
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|
|
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|
1.55200000e-01 1.00000000e+00
|
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|
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|
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|
-----------------------------------------------------------------------
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|
76-87 P 0.0000 0.0000 1.0401 4.93300000e+01 5.53300000e-03
|
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|
1.13700000e+01 3.79620000e-02
|
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|
3.43500000e+00 1.49028000e-01
|
||
|
|
||
|
1.18200000e+00 1.00000000e+00
|
||
|
|
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|
4.17300000e-01 1.00000000e+00
|
||
|
|
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|
1.42800000e-01 1.00000000e+00
|
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|
|
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|
|
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|
-----------------------------------------------------------------------
|
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|
88-105D 0.0000 0.0000 1.0401 2.83700000e+00 1.00000000e+00
|
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|
|
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|
9.68000000e-01 1.00000000e+00
|
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|
|
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|
3.35000000e-01 1.00000000e+00
|
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|
|
||
|
|
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|
-----------------------------------------------------------------------
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|
106-125F 0.0000 0.0000 1.0401 2.02700000e+00 1.00000000e+00
|
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|
|
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|
6.85000000e-01 1.00000000e+00
|
||
|
|
||
|
|
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|
-----------------------------------------------------------------------
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|
126-140G 0.0000 0.0000 1.0401 1.42700000e+00 1.00000000e+00
|
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|
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|
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|
-----------------------------------------------------------------------
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465 significant shell pairs computed in 0.614908 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
|
||
|
11
|
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|
14
|
||
|
17
|
||
|
23
|
||
|
29
|
||
|
35
|
||
|
45
|
||
|
55
|
||
|
70
|
||
|
71
|
||
|
72
|
||
|
73
|
||
|
74
|
||
|
75
|
||
|
78
|
||
|
81
|
||
|
84
|
||
|
87
|
||
|
93
|
||
|
99
|
||
|
105
|
||
|
115
|
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|
125
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|
Computed ERIs in 47.469839 seconds
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|
Scaling integrals by 1.0000000000000000
|
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|
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|
Total CPU time for reading integrals = 16.485 seconds
|
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|
|
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|
|
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|
************************************************
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|
| Restricted Hartree-Fock calculation |
|
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|
************************************************
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|
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|
----------------------------------------------------
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|
| RHF calculation |
|
||
|
----------------------------------------------------
|
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|
| # | HF energy | Conv | HL Gap |
|
||
|
----------------------------------------------------
|
||
|
| 1 | -77.8573567828 | 1.569834 | 0.004267 |
|
||
|
| 2 | -125.0130109465 | 1.152733 | 0.229183 |
|
||
|
| 3 | -108.4915724871 | 0.153661 | 0.746109 |
|
||
|
| 4 | -108.9061062401 | 0.035604 | 0.763479 |
|
||
|
| 5 | -108.9793128092 | 0.004943 | 0.762458 |
|
||
|
| 6 | -108.9932664776 | 0.000872 | 0.762879 |
|
||
|
| 7 | -108.9909808387 | 0.000099 | 0.762853 |
|
||
|
| 8 | -108.9907748977 | 0.000018 | 0.762848 |
|
||
|
| 9 | -108.9907372921 | 0.000001 | 0.762848 |
|
||
|
| 10 | -108.9907409861 | 0.000000 | 0.762848 |
|
||
|
| 11 | -108.9907396024 | 0.000000 | 0.762848 |
|
||
|
----------------------------------------------------
|
||
|
|
||
|
-----------------------------------------
|
||
|
Summary
|
||
|
-----------------------------------------
|
||
|
One-electron energy = -194.1503256020
|
||
|
Kinetic energy = 108.7470778654
|
||
|
Potential energy = -302.8974034674
|
||
|
-----------------------------------------
|
||
|
Two-electron energy = 61.6038488182
|
||
|
Coulomb energy = 74.7043365433
|
||
|
Exchange energy = -13.1004877251
|
||
|
-----------------------------------------
|
||
|
Electronic energy = -132.5464767839
|
||
|
Nuclear repulsion = 23.5557371815
|
||
|
Hartree-Fock energy = -108.9907396024
|
||
|
-----------------------------------------
|
||
|
HF HOMO energy (eV) = -16.664387
|
||
|
HF LUMO energy (eV) = 4.093758
|
||
|
HF HOMO-LUMO gap (eV) = 20.758145
|
||
|
-----------------------------------------
|
||
|
|
||
|
---------------------------------------
|
||
|
MO coefficients
|
||
|
---------------------------------------
|
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|
1 2 3 4 5
|
||
|
1 -0.70895362 0.70896990 0.01117204 0.00247900 -0.00212773
|
||
|
2 -0.00886146 0.00723085 -0.65071871 -0.63129719 -0.23394355
|
||
|
3 -0.01502930 0.01515493 -0.19066785 -0.18197643 -0.03702697
|
||
|
4 0.00182904 -0.00049359 -0.29282348 -0.40687466 -0.19271127
|
||
|
5 0.00030017 -0.00180231 -0.05875404 -0.19821906 -0.27253525
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
8 -0.00899593 0.00790451 -0.34903695 0.32702482 0.70293315
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
11 0.00144026 -0.00210174 -0.11809948 0.11573464 0.24049836
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
14 0.00024067 0.00265256 -0.05903023 0.08835920 0.23155743
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 -0.00005917 -0.00029410 -0.01257783 0.05804042 0.10284052
|
||
|
18 0.00098382 -0.00093787 0.00085096 -0.00350576 -0.00280571
|
||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
21 0.00098382 -0.00093787 0.00085096 -0.00350576 -0.00280571
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00148687 -0.00131662 -0.00785274 -0.00203861 0.00375342
|
||
|
24 -0.00058959 0.00092049 0.01250486 0.00002113 -0.00580590
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108 0.00000000 0.00000000 0.00000000 0.00000000 0.01191448
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109 -0.00012010 -0.00045048 -0.00204240 0.00766064 0.00000000
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11 12 13 14 15
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83 0.00000000 -3.31316311 -0.88353490 0.00000000 -3.80334166
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84 -5.36597622 0.00000000 0.00000000 2.82858883 0.00000000
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88 0.00489185 0.00000000 0.00000000 -0.00900702 0.00000000
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89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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90 0.00000000 0.00383774 -0.01439112 0.00000000 -0.00547860
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100 0.03468806 0.00000000 0.00000000 -0.31157662 0.00000000
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16 17 18 19 20
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36 37 38 39 40
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122 -4.38757774 -1.14250688 5.19914573 -1.41110587 0.00000000
|
||
|
123 0.00000000 0.00000000 0.00000000 0.00000000 -1.57193134
|
||
|
124 -2.01114270 -0.52369314 1.83979764 -0.49934150 0.00000000
|
||
|
125 0.00000000 0.00000000 0.00000000 0.00000000 -3.85391724
|
||
|
126 0.00000000 0.00000000 0.00000000 0.00000000 2.10422142
|
||
|
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
128 0.01020314 -0.03918319 0.02054704 0.07570449 0.00000000
|
||
|
129 0.00000000 0.00000000 0.00000000 0.00000000 1.23210590
|
||
|
130 0.01752325 0.00456298 0.03385608 -0.00918892 0.00000000
|
||
|
131 0.00000000 0.00000000 0.00000000 0.00000000 0.75805051
|
||
|
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
133 0.00456298 -0.01752325 0.00918892 0.03385608 0.00000000
|
||
|
134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
135 0.02528324 -0.09709540 0.14128512 0.52055763 0.00000000
|
||
|
136 0.00000000 0.00000000 0.00000000 0.00000000 2.10422142
|
||
|
137 0.03918319 0.01020314 0.07570449 -0.02054704 0.00000000
|
||
|
138 0.00000000 0.00000000 0.00000000 0.00000000 0.75805051
|
||
|
139 0.09709540 0.02528324 0.52055763 -0.14128512 0.00000000
|
||
|
140 0.00000000 0.00000000 0.00000000 0.00000000 0.10073836
|
||
|
136 137 138 139 140
|
||
|
1 8.34122527 7.37184042 2.17621258 24.99895521 -26.20287167
|
||
|
2 36.79949727 32.53049099 9.64853029 91.01598935 -95.71574700
|
||
|
3 15.30168076 13.99817196 4.07667976 10.49612173 -10.08174092
|
||
|
4 7.10784411 1.82983711 -4.75645106 22.73563047 -30.33547768
|
||
|
5 4.58041986 0.56611641 -0.11254531 2.61505362 -11.54864906
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
8 -4.84266811 10.40826201 20.34376512 0.97363319 -0.58916488
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
11 2.43515654 -6.31231252 -11.86510586 -0.42159484 1.55936005
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
14 7.30874585 -3.11420711 -15.59281879 -0.34477376 -8.54212320
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 1.08819775 0.16011307 -0.18735793 0.03704887 -2.39679845
|
||
|
18 -5.57824348 -5.00732388 -1.51989211 -3.43331263 3.83920128
|
||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
21 -5.57824348 -5.00732388 -1.51989211 -3.43331263 3.83920128
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 -6.07152463 -5.09962266 -2.03341050 -3.51529249 4.05394988
|
||
|
24 2.09316965 2.31457983 0.76502213 -13.83439294 14.31875563
|
||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
27 2.09316965 2.31457983 0.76502213 -13.83439294 14.31875563
|
||
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
29 5.23543582 3.78432280 1.84787940 -13.15166141 12.59960923
|
||
|
30 -1.08409368 -0.46767108 -0.60973319 -2.74665241 4.20056904
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
33 -1.08409368 -0.46767108 -0.60973319 -2.74665241 4.20056904
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 0.59822695 -0.63870082 -2.64749866 -2.99013474 1.58878084
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
38 -0.78130998 1.70957860 3.36850491 0.17719151 -0.04605668
|
||
|
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 -0.78130998 1.70957860 3.36850491 0.17719151 -0.04605668
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
45 -1.30007970 3.63702438 7.06444117 0.26196959 -0.48859236
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 -1.03325423 0.92480174 3.26304609 0.06866315 0.88030835
|
||
|
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 -1.03325423 0.92480174 3.26304609 0.06866315 0.88030835
|
||
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
55 -1.39969356 2.10852456 5.92069071 0.08150095 1.15298567
|
||
|
56 -3.48404327 -3.25046103 -0.89988370 3.28454038 -3.07850924
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
59 -2.04004685 -1.90327509 -0.52691794 1.92322992 -1.80259043
|
||
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
61 -2.52788802 -2.03969243 -1.07399806 1.88373473 -1.48420589
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 -3.48404327 -3.25046103 -0.89988370 3.28454038 -3.07850924
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
68 -2.52788802 -2.03969243 -1.07399806 1.88373473 -1.48420589
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
70 -4.50340798 -4.30732219 -2.97131685 2.81404571 -2.66733815
|
||
|
71 -8.34122527 7.37184042 -2.17621258 24.99895520 26.20287167
|
||
|
72 -36.79949727 32.53049099 -9.64853029 91.01598934 95.71574701
|
||
|
73 -15.30168077 13.99817196 -4.07667976 10.49612173 10.08174092
|
||
|
74 -7.10784411 1.82983711 4.75645106 22.73563047 30.33547769
|
||
|
75 -4.58041986 0.56611641 0.11254531 2.61505362 11.54864906
|
||
|
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
78 -4.84266811 -10.40826201 20.34376512 -0.97363319 -0.58916488
|
||
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
81 2.43515654 6.31231252 -11.86510585 0.42159484 1.55936005
|
||
|
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
84 7.30874585 3.11420711 -15.59281879 0.34477376 -8.54212320
|
||
|
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
87 1.08819775 -0.16011307 -0.18735793 -0.03704887 -2.39679845
|
||
|
88 5.57824348 -5.00732388 1.51989211 -3.43331263 -3.83920129
|
||
|
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
91 5.57824348 -5.00732388 1.51989211 -3.43331263 -3.83920129
|
||
|
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
93 6.07152463 -5.09962266 2.03341050 -3.51529249 -4.05394988
|
||
|
94 -2.09316965 2.31457983 -0.76502213 -13.83439294 -14.31875563
|
||
|
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
97 -2.09316965 2.31457983 -0.76502213 -13.83439294 -14.31875563
|
||
|
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
99 -5.23543582 3.78432280 -1.84787940 -13.15166141 -12.59960923
|
||
|
100 1.08409368 -0.46767108 0.60973319 -2.74665241 -4.20056904
|
||
|
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
103 1.08409368 -0.46767108 0.60973319 -2.74665241 -4.20056904
|
||
|
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
105 -0.59822695 -0.63870082 2.64749866 -2.99013474 -1.58878084
|
||
|
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
108 -0.78130998 -1.70957860 3.36850491 -0.17719151 -0.04605668
|
||
|
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
113 -0.78130998 -1.70957860 3.36850491 -0.17719151 -0.04605668
|
||
|
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
115 -1.30007970 -3.63702438 7.06444117 -0.26196959 -0.48859236
|
||
|
116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
118 -1.03325423 -0.92480174 3.26304609 -0.06866315 0.88030835
|
||
|
119 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
123 -1.03325423 -0.92480174 3.26304609 -0.06866315 0.88030835
|
||
|
124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
125 -1.39969356 -2.10852456 5.92069071 -0.08150095 1.15298567
|
||
|
126 3.48404327 -3.25046103 0.89988370 3.28454038 3.07850924
|
||
|
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
128 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
129 2.04004685 -1.90327509 0.52691794 1.92322992 1.80259043
|
||
|
130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
131 2.52788802 -2.03969243 1.07399806 1.88373473 1.48420589
|
||
|
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
136 3.48404327 -3.25046103 0.89988370 3.28454038 3.07850924
|
||
|
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
138 2.52788802 -2.03969243 1.07399806 1.88373473 1.48420589
|
||
|
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
140 4.50340798 -4.30732219 2.97131685 2.81404571 2.66733815
|
||
|
|
||
|
---------------------------------------
|
||
|
MO energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -15.68396475
|
||
|
2 -15.68048601
|
||
|
3 -1.46844883
|
||
|
4 -0.77986223
|
||
|
5 -0.63374237
|
||
|
6 -0.61240493
|
||
|
7 -0.61240493
|
||
|
8 0.15044284
|
||
|
9 0.15044284
|
||
|
10 0.28231680
|
||
|
11 0.28262714
|
||
|
12 0.35210103
|
||
|
13 0.35210104
|
||
|
14 0.39451201
|
||
|
15 0.51263021
|
||
|
16 0.51263021
|
||
|
17 0.57806923
|
||
|
18 0.76526566
|
||
|
19 0.76526566
|
||
|
20 0.88027718
|
||
|
21 1.04679417
|
||
|
22 1.04679417
|
||
|
23 1.09154321
|
||
|
24 1.13180323
|
||
|
25 1.13180323
|
||
|
26 1.24846056
|
||
|
27 1.26461523
|
||
|
28 1.34597195
|
||
|
29 1.34597195
|
||
|
30 1.35268426
|
||
|
31 1.35268426
|
||
|
32 1.59831455
|
||
|
33 1.66763010
|
||
|
34 1.69606865
|
||
|
35 1.69606865
|
||
|
36 2.45438663
|
||
|
37 2.45438663
|
||
|
38 2.51861590
|
||
|
39 2.51861590
|
||
|
40 2.63992239
|
||
|
41 2.67267011
|
||
|
42 2.67267011
|
||
|
43 2.72309940
|
||
|
44 2.94948633
|
||
|
45 2.94948633
|
||
|
46 2.96393555
|
||
|
47 2.96393555
|
||
|
48 2.98576369
|
||
|
49 2.98576369
|
||
|
50 3.04837104
|
||
|
51 3.10433808
|
||
|
52 3.10433808
|
||
|
53 3.15154816
|
||
|
54 3.15154816
|
||
|
55 3.25595520
|
||
|
56 3.40460949
|
||
|
57 3.40910618
|
||
|
58 3.40910618
|
||
|
59 3.48035534
|
||
|
60 3.61402551
|
||
|
61 3.61402551
|
||
|
62 3.69711132
|
||
|
63 3.69711132
|
||
|
64 4.64440287
|
||
|
65 4.68314943
|
||
|
66 4.93401542
|
||
|
67 4.93401542
|
||
|
68 6.08942686
|
||
|
69 6.61299437
|
||
|
70 6.65539587
|
||
|
71 6.65539587
|
||
|
72 6.89890589
|
||
|
73 6.94578642
|
||
|
74 6.94578642
|
||
|
75 7.03382554
|
||
|
76 7.03382554
|
||
|
77 7.29171558
|
||
|
78 7.29171558
|
||
|
79 7.31635567
|
||
|
80 7.34082656
|
||
|
81 7.34082656
|
||
|
82 7.68543480
|
||
|
83 7.68543480
|
||
|
84 8.18331815
|
||
|
85 8.18331815
|
||
|
86 8.30719002
|
||
|
87 8.64272992
|
||
|
88 8.64272992
|
||
|
89 8.69453020
|
||
|
90 8.69453020
|
||
|
91 8.71379632
|
||
|
92 8.71379632
|
||
|
93 8.77819927
|
||
|
94 8.77819927
|
||
|
95 8.79706974
|
||
|
96 8.79706974
|
||
|
97 8.90606728
|
||
|
98 8.90606728
|
||
|
99 8.93174474
|
||
|
100 8.97638893
|
||
|
101 8.97638893
|
||
|
102 8.98944632
|
||
|
103 8.98944632
|
||
|
104 8.99897054
|
||
|
105 9.03039183
|
||
|
106 9.36435765
|
||
|
107 9.36435765
|
||
|
108 9.87770104
|
||
|
109 9.87770104
|
||
|
110 10.30335578
|
||
|
111 10.30335578
|
||
|
112 10.47570828
|
||
|
113 10.47570828
|
||
|
114 10.49519720
|
||
|
115 10.52187164
|
||
|
116 10.52187164
|
||
|
117 11.21437524
|
||
|
118 11.21437524
|
||
|
119 11.53404647
|
||
|
120 11.88648032
|
||
|
121 11.88648032
|
||
|
122 12.41147005
|
||
|
123 12.41147005
|
||
|
124 13.74015438
|
||
|
125 15.25797188
|
||
|
126 15.66154391
|
||
|
127 17.13122634
|
||
|
128 18.14621616
|
||
|
129 18.14621616
|
||
|
130 20.66190097
|
||
|
131 25.90565003
|
||
|
132 25.90565003
|
||
|
133 26.66019242
|
||
|
134 26.66019242
|
||
|
135 27.27831532
|
||
|
136 28.17434486
|
||
|
137 28.31339021
|
||
|
138 29.20148243
|
||
|
139 80.02880108
|
||
|
140 84.75153432
|
||
|
|
||
|
Total CPU time for RHF = 4.877 seconds
|
||
|
|
||
|
|
||
|
AO to MO transformation... Please be patient
|
||
|
|
||
|
Total CPU time for AO to MO transformation = 180.573 seconds
|
||
|
|
||
|
|
||
|
************************************************
|
||
|
| One-shot G0W0 calculation |
|
||
|
************************************************
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
*** Quasiparticle energies obtained by linearization ***
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
| RPA@G0W0 calculation: singlet manifold |
|
||
|
-------------------------------------------------------------
|
||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
-------------------------------------------------------------
|
||
|
| 1 | 0.762848 | 20.758145 |
|
||
|
| 2 | 0.800537 | 21.783717 |
|
||
|
| 3 | 0.800537 | 21.783717 |
|
||
|
| 4 | 0.831235 | 22.619053 |
|
||
|
| 5 | 0.831235 | 22.619053 |
|
||
|
| 6 | 0.900735 | 24.510251 |
|
||
|
| 7 | 0.900735 | 24.510251 |
|
||
|
| 8 | 0.907389 | 24.691306 |
|
||
|
| 9 | 0.907389 | 24.691306 |
|
||
|
| 10 | 0.929400 | 25.290271 |
|
||
|
| 11 | 0.937387 | 25.507600 |
|
||
|
| 12 | 0.938105 | 25.527144 |
|
||
|
| 13 | 0.964506 | 26.245544 |
|
||
|
| 14 | 0.975923 | 26.556211 |
|
||
|
| 15 | 0.975923 | 26.556211 |
|
||
|
| 16 | 0.993877 | 27.044765 |
|
||
|
| 17 | 0.993877 | 27.044765 |
|
||
|
| 18 | 0.999018 | 27.184668 |
|
||
|
| 19 | 0.999018 | 27.184668 |
|
||
|
| 20 | 1.019332 | 27.737424 |
|
||
|
| 21 | 1.024775 | 27.885545 |
|
||
|
| 22 | 1.024775 | 27.885545 |
|
||
|
| 23 | 1.046092 | 28.465601 |
|
||
|
| 24 | 1.079968 | 29.387436 |
|
||
|
| 25 | 1.119073 | 30.451524 |
|
||
|
| 26 | 1.125035 | 30.613765 |
|
||
|
| 27 | 1.136491 | 30.925495 |
|
||
|
| 28 | 1.136491 | 30.925495 |
|
||
|
| 29 | 1.144327 | 31.138729 |
|
||
|
| 30 | 1.144327 | 31.138729 |
|
||
|
| 31 | 1.164351 | 31.683593 |
|
||
|
| 32 | 1.164351 | 31.683593 |
|
||
|
-------------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------------------------------------
|
||
|
One-shot G0W0 calculation
|
||
|
-------------------------------------------------------------------------------
|
||
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
||
|
-------------------------------------------------------------------------------
|
||
|
| 1 | -426.782419 | 12.954977 | 0.828663 | -416.047105 |
|
||
|
| 2 | -426.687758 | 12.957809 | 0.826078 | -415.983593 |
|
||
|
| 3 | -39.958528 | 4.439919 | 0.718100 | -36.770222 |
|
||
|
| 4 | -21.221132 | 1.325751 | 0.909757 | -20.015021 |
|
||
|
| 5 | -17.245008 | 0.777205 | 0.928048 | -16.523725 |
|
||
|
| 6 | -16.664387 | -0.619706 | 0.940437 | -17.247182 |
|
||
|
| 7 | -16.664387 | -0.619706 | 0.940437 | -17.247182 |
|
||
|
| 8 | 4.093758 | -1.346594 | 0.955517 | 2.807065 |
|
||
|
| 9 | 4.093758 | -1.346594 | 0.955517 | 2.807066 |
|
||
|
| 10 | 7.682231 | -0.669396 | 0.981882 | 7.024964 |
|
||
|
| 11 | 7.690676 | -0.489454 | 0.986988 | 7.207591 |
|
||
|
| 12 | 9.581157 | -0.690178 | 0.984360 | 8.901774 |
|
||
|
| 13 | 9.581157 | -0.690178 | 0.984360 | 8.901774 |
|
||
|
| 14 | 10.735219 | -0.524917 | 0.986753 | 10.217255 |
|
||
|
| 15 | 13.949379 | -1.290979 | 0.964731 | 12.703931 |
|
||
|
| 16 | 13.949379 | -1.290979 | 0.964731 | 12.703931 |
|
||
|
| 17 | 15.730065 | -0.588677 | 0.982800 | 15.151513 |
|
||
|
| 18 | 20.823939 | -1.297298 | 0.961883 | 19.576091 |
|
||
|
| 19 | 20.823939 | -1.297298 | 0.961883 | 19.576091 |
|
||
|
| 20 | 23.953562 | -2.165711 | 0.947627 | 21.901277 |
|
||
|
| 21 | 28.484720 | -3.105732 | 0.430236 | 27.148523 |
|
||
|
| 22 | 28.484720 | -3.105732 | 0.430236 | 27.148523 |
|
||
|
| 23 | 29.702404 | -1.484700 | 0.950333 | 28.291444 |
|
||
|
| 24 | 30.797935 | -3.575379 | 0.243302 | 29.928039 |
|
||
|
| 25 | 30.797935 | -3.575379 | 0.243302 | 29.928039 |
|
||
|
| 26 | 33.972342 | -1.843804 | 0.717266 | 32.649845 |
|
||
|
| 27 | 34.411933 | -2.459074 | 0.734402 | 32.605984 |
|
||
|
| 28 | 36.625762 | -2.998083 | 0.561058 | 34.943664 |
|
||
|
| 29 | 36.625762 | -2.998083 | 0.561058 | 34.943664 |
|
||
|
| 30 | 36.808413 | -1.585247 | 0.761148 | 35.601806 |
|
||
|
| 31 | 36.808413 | -1.585247 | 0.761148 | 35.601806 |
|
||
|
| 32 | 43.492354 | -1.762187 | 0.221448 | 43.102122 |
|
||
|
| 33 | 45.378526 | -1.569419 | 0.759173 | 44.187065 |
|
||
|
| 34 | 46.152379 | -1.030874 | 0.528388 | 45.607678 |
|
||
|
| 35 | 46.152379 | -1.030874 | 0.528388 | 45.607678 |
|
||
|
| 36 | 66.787262 | -3.958673 | 0.330892 | 65.477368 |
|
||
|
| 37 | 66.787262 | -3.958673 | 0.330892 | 65.477368 |
|
||
|
| 38 | 68.535029 | -7.255414 | 0.054004 | 68.143205 |
|
||
|
| 39 | 68.535029 | -7.255414 | 0.054004 | 68.143205 |
|
||
|
| 40 | 71.835947 | -3.901008 | 0.136566 | 71.303201 |
|
||
|
| 41 | 72.727058 | 0.952393 | 0.094345 | 72.816912 |
|
||
|
| 42 | 72.727058 | 0.952393 | 0.094345 | 72.816912 |
|
||
|
| 43 | 74.099309 | -2.205921 | 0.502138 | 72.991632 |
|
||
|
| 44 | 80.259611 | 0.340158 | 0.242594 | 80.342131 |
|
||
|
| 45 | 80.259611 | 0.340158 | 0.242594 | 80.342131 |
|
||
|
| 46 | 80.652794 | -3.305636 | 0.239169 | 79.862189 |
|
||
|
| 47 | 80.652794 | -3.305636 | 0.239169 | 79.862189 |
|
||
|
| 48 | 81.246768 | -2.172793 | 0.289103 | 80.618607 |
|
||
|
| 49 | 81.246768 | -2.172793 | 0.289103 | 80.618607 |
|
||
|
| 50 | 82.950401 | -2.202855 | 0.299607 | 82.290410 |
|
||
|
| 51 | 84.473342 | -4.417711 | 0.355782 | 82.901601 |
|
||
|
| 52 | 84.473342 | -4.417711 | 0.355782 | 82.901601 |
|
||
|
| 53 | 85.757994 | -3.015453 | 0.220027 | 85.094513 |
|
||
|
| 54 | 85.757994 | -3.015453 | 0.220027 | 85.094513 |
|
||
|
| 55 | 88.599054 | -3.184994 | 0.211532 | 87.925324 |
|
||
|
| 56 | 92.644143 | -0.850228 | 0.116045 | 92.545479 |
|
||
|
| 57 | 92.766504 | -3.807269 | 0.197225 | 92.015617 |
|
||
|
| 58 | 92.766504 | -3.807269 | 0.197225 | 92.015617 |
|
||
|
| 59 | 94.705293 | -0.056547 | 0.205617 | 94.693666 |
|
||
|
| 60 | 98.342643 | -2.438958 | 0.298299 | 97.615105 |
|
||
|
| 61 | 98.342643 | -2.438958 | 0.298299 | 97.615105 |
|
||
|
| 62 | 100.603523 | -3.970694 | 0.174164 | 99.911972 |
|
||
|
| 63 | 100.603523 | -3.970694 | 0.174164 | 99.911972 |
|
||
|
| 64 | 126.380639 | 3.184118 | 0.034606 | 126.490830 |
|
||
|
| 65 | 127.434987 | -0.608785 | 0.110219 | 127.367887 |
|
||
|
| 66 | 134.261398 | -0.148505 | 0.044462 | 134.254795 |
|
||
|
| 67 | 134.261398 | -0.148505 | 0.044462 | 134.254795 |
|
||
|
| 68 | 165.701745 | 3.014582 | 0.030082 | 165.792430 |
|
||
|
| 69 | 179.948743 | -6.601269 | 0.027372 | 179.768054 |
|
||
|
| 70 | 181.102546 | -3.234592 | 0.145486 | 180.631960 |
|
||
|
| 71 | 181.102546 | -3.234592 | 0.145486 | 180.631960 |
|
||
|
| 72 | 187.728791 | -2.967552 | 0.185993 | 187.176847 |
|
||
|
| 73 | 189.004475 | -7.901187 | 0.022055 | 188.830219 |
|
||
|
| 74 | 189.004475 | -7.901187 | 0.022055 | 188.830219 |
|
||
|
| 75 | 191.400142 | 5.915620 | 0.064261 | 191.780287 |
|
||
|
| 76 | 191.400142 | 5.915620 | 0.064261 | 191.780287 |
|
||
|
| 77 | 198.417687 | -3.014860 | 0.161212 | 197.931656 |
|
||
|
| 78 | 198.417687 | -3.014859 | 0.161212 | 197.931656 |
|
||
|
| 79 | 199.088179 | -2.014699 | 0.078901 | 198.929217 |
|
||
|
| 80 | 199.754065 | -3.675085 | 0.098071 | 199.393647 |
|
||
|
| 81 | 199.754065 | -3.675085 | 0.098071 | 199.393647 |
|
||
|
| 82 | 209.131333 | -2.988376 | 0.203778 | 208.522368 |
|
||
|
| 83 | 209.131333 | -2.988376 | 0.203778 | 208.522368 |
|
||
|
| 84 | 222.679429 | -0.930078 | 0.282269 | 222.416897 |
|
||
|
| 85 | 222.679429 | -0.930078 | 0.282269 | 222.416897 |
|
||
|
| 86 | 226.050154 | -2.370729 | 0.140917 | 225.716078 |
|
||
|
| 87 | 235.180660 | -0.215599 | 0.073878 | 235.164732 |
|
||
|
| 88 | 235.180660 | -0.215599 | 0.073878 | 235.164732 |
|
||
|
| 89 | 236.590218 | -5.186298 | 0.258452 | 235.249810 |
|
||
|
| 90 | 236.590218 | -5.186298 | 0.258452 | 235.249810 |
|
||
|
| 91 | 237.114475 | -8.397963 | 0.021193 | 236.936499 |
|
||
|
| 92 | 237.114475 | -8.397963 | 0.021193 | 236.936499 |
|
||
|
| 93 | 238.866969 | -2.533117 | 0.297613 | 238.113082 |
|
||
|
| 94 | 238.866969 | -2.533117 | 0.297613 | 238.113082 |
|
||
|
| 95 | 239.380461 | -4.719977 | 0.126955 | 238.781235 |
|
||
|
| 96 | 239.380461 | -4.719977 | 0.126955 | 238.781235 |
|
||
|
| 97 | 242.346435 | -4.659668 | 0.194915 | 241.438194 |
|
||
|
| 98 | 242.346435 | -4.659668 | 0.194915 | 241.438194 |
|
||
|
| 99 | 243.045154 | 0.057328 | 0.049476 | 243.047990 |
|
||
|
| 100 | 244.259984 | -13.776136 | 0.051123 | 243.555701 |
|
||
|
| 101 | 244.259984 | -13.776136 | 0.051123 | 243.555701 |
|
||
|
| 102 | 244.615294 | -6.306810 | 0.110498 | 243.918403 |
|
||
|
| 103 | 244.615294 | -6.306810 | 0.110498 | 243.918403 |
|
||
|
| 104 | 244.874461 | -4.750757 | 0.121211 | 244.298616 |
|
||
|
| 105 | 245.729478 | -3.273383 | 0.264280 | 244.864390 |
|
||
|
| 106 | 254.817151 | -5.213760 | 0.373743 | 252.868544 |
|
||
|
| 107 | 254.817151 | -5.213760 | 0.373743 | 252.868544 |
|
||
|
| 108 | 268.785936 | -1.084513 | 0.126189 | 268.649082 |
|
||
|
| 109 | 268.785936 | -1.084513 | 0.126189 | 268.649082 |
|
||
|
| 110 | 280.368591 | 8.207464 | 0.018748 | 280.522469 |
|
||
|
| 111 | 280.368591 | 8.207464 | 0.018748 | 280.522469 |
|
||
|
| 112 | 285.058542 | -3.522439 | 0.165099 | 284.476989 |
|
||
|
| 113 | 285.058542 | -3.522439 | 0.165099 | 284.476989 |
|
||
|
| 114 | 285.588862 | 0.612093 | 0.141557 | 285.675508 |
|
||
|
| 115 | 286.314711 | -4.642584 | 0.139852 | 285.665437 |
|
||
|
| 116 | 286.314711 | -4.642584 | 0.139852 | 285.665437 |
|
||
|
| 117 | 305.158694 | -2.191930 | 0.138824 | 304.854400 |
|
||
|
| 118 | 305.158694 | -2.191930 | 0.138824 | 304.854400 |
|
||
|
| 119 | 313.857391 | -1.948515 | 0.027208 | 313.804375 |
|
||
|
| 120 | 323.447605 | -0.186051 | 0.275356 | 323.396374 |
|
||
|
| 121 | 323.447605 | -0.186051 | 0.275356 | 323.396374 |
|
||
|
| 122 | 337.733303 | 0.074936 | 0.129554 | 337.743011 |
|
||
|
| 123 | 337.733303 | 0.074936 | 0.129554 | 337.743011 |
|
||
|
| 124 | 373.888645 | -0.311444 | 0.084101 | 373.862452 |
|
||
|
| 125 | 415.190563 | -5.769453 | 0.082681 | 414.713538 |
|
||
|
| 126 | 426.172317 | -6.105715 | 0.116576 | 425.460539 |
|
||
|
| 127 | 466.164413 | -1.465375 | 0.234283 | 465.821101 |
|
||
|
| 128 | 493.783693 | -0.253097 | 0.267157 | 493.716076 |
|
||
|
| 129 | 493.783693 | -0.253097 | 0.267157 | 493.716076 |
|
||
|
| 130 | 562.238963 | -5.594868 | 0.035705 | 562.039198 |
|
||
|
| 131 | 704.928643 | -4.711314 | 0.398118 | 703.052983 |
|
||
|
| 132 | 704.928643 | -4.711314 | 0.398118 | 703.052983 |
|
||
|
| 133 | 725.460787 | -8.714133 | 0.161496 | 724.053486 |
|
||
|
| 134 | 725.460787 | -8.714133 | 0.161496 | 724.053486 |
|
||
|
| 135 | 742.280768 | -6.502840 | 0.227060 | 740.804235 |
|
||
|
| 136 | 766.662974 | -5.883642 | 0.041708 | 766.417581 |
|
||
|
| 137 | 770.446590 | -6.702723 | 0.110271 | 769.707476 |
|
||
|
| 138 | 794.612811 | -10.871886 | 0.095104 | 793.578854 |
|
||
|
| 139 | 2177.694599 | -7.186444 | 0.925132 | 2171.046190 |
|
||
|
| 140 | 2306.206716 | -17.780384 | 0.092923 | 2304.554513 |
|
||
|
-------------------------------------------------------------------------------
|
||
|
G0W0 HOMO energy (eV): -17.247182
|
||
|
G0W0 LUMO energy (eV): 2.807065
|
||
|
G0W0 HOMO-LUMO gap (eV): 20.054247
|
||
|
-------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------------------------
|
||
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.5829387100
|
||
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
||
|
Tr@RPA@G0W0 correlation energy = -0.5829387100
|
||
|
Tr@RPA@G0W0 total energy = -109.5736783123
|
||
|
-------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
| BSE calculation: singlet manifold |
|
||
|
-------------------------------------------------------------
|
||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
-------------------------------------------------------------
|
||
|
| 1 | 0.355946 | 9.685779 |
|
||
|
| 2 | 0.367758 | 10.007210 |
|
||
|
| 3 | 0.367758 | 10.007210 |
|
||
|
| 4 | 0.379840 | 10.335972 |
|
||
|
| 5 | 0.379840 | 10.335972 |
|
||
|
| 6 | 0.541040 | 14.722453 |
|
||
|
| 7 | 0.541040 | 14.722453 |
|
||
|
| 8 | 0.543793 | 14.797373 |
|
||
|
| 9 | 0.616527 | 16.776552 |
|
||
|
| 10 | 0.622249 | 16.932260 |
|
||
|
| 11 | 0.622249 | 16.932260 |
|
||
|
| 12 | 0.635230 | 17.285500 |
|
||
|
| 13 | 0.666459 | 18.135272 |
|
||
|
| 14 | 0.666459 | 18.135272 |
|
||
|
| 15 | 0.668512 | 18.191136 |
|
||
|
| 16 | 0.668512 | 18.191136 |
|
||
|
| 17 | 0.686665 | 18.685114 |
|
||
|
| 18 | 0.686665 | 18.685114 |
|
||
|
| 19 | 0.687700 | 18.713276 |
|
||
|
| 20 | 0.699700 | 19.039820 |
|
||
|
| 21 | 0.746523 | 20.313934 |
|
||
|
| 22 | 0.754480 | 20.530451 |
|
||
|
| 23 | 0.754480 | 20.530452 |
|
||
|
| 24 | 0.771527 | 20.994310 |
|
||
|
| 25 | 0.779842 | 21.220580 |
|
||
|
| 26 | 0.779842 | 21.220580 |
|
||
|
| 27 | 0.796591 | 21.676349 |
|
||
|
| 28 | 0.816235 | 22.210893 |
|
||
|
| 29 | 0.816235 | 22.210893 |
|
||
|
| 30 | 0.824330 | 22.431174 |
|
||
|
| 31 | 0.825333 | 22.458443 |
|
||
|
| 32 | 0.825333 | 22.458443 |
|
||
|
-------------------------------------------------------------
|
||
|
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 1: 9.685779 eV
|
||
|
--------------------------------
|
||
|
6 -> 9 = -0.492360
|
||
|
6 -> 16 = 0.087936
|
||
|
7 -> 8 = -0.492360
|
||
|
7 -> 15 = -0.087936
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 2: 10.007210 eV
|
||
|
--------------------------------
|
||
|
5 -> 8 = -0.697888
|
||
|
5 -> 15 = -0.106036
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 3: 10.007210 eV
|
||
|
--------------------------------
|
||
|
5 -> 9 = -0.697888
|
||
|
5 -> 16 = 0.106036
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 4: 10.335972 eV
|
||
|
--------------------------------
|
||
|
6 -> 8 = -0.464938
|
||
|
6 -> 9 = -0.167699
|
||
|
7 -> 8 = 0.167699
|
||
|
7 -> 9 = -0.464938
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 5: 10.335972 eV
|
||
|
--------------------------------
|
||
|
6 -> 8 = 0.167699
|
||
|
6 -> 9 = -0.464938
|
||
|
7 -> 8 = 0.464938
|
||
|
7 -> 9 = 0.167699
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 6: 14.722453 eV
|
||
|
--------------------------------
|
||
|
4 -> 8 = 0.699186
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 7: 14.722453 eV
|
||
|
--------------------------------
|
||
|
4 -> 9 = 0.699186
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 8: 14.797373 eV
|
||
|
--------------------------------
|
||
|
4 -> 10 = -0.161021
|
||
|
5 -> 11 = -0.073969
|
||
|
6 -> 8 = -0.485974
|
||
|
7 -> 9 = 0.485974
|
||
|
6 <- 8 = 0.087877
|
||
|
7 <- 9 = -0.087877
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 9: 16.776552 eV
|
||
|
--------------------------------
|
||
|
5 -> 10 = 0.693837
|
||
|
5 -> 14 = 0.096552
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 10: 16.932260 eV
|
||
|
--------------------------------
|
||
|
7 -> 10 = 0.700744
|
||
|
7 -> 14 = 0.083400
|
||
|
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
BSE neutral excitation must be lower than the GW gap = 20.054247 eV
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
1 9.685779 9.250228 -0.435551 1.037629
|
||
|
2 10.007210 9.585140 -0.422070 1.056277
|
||
|
3 10.007210 9.585140 -0.422070 1.056277
|
||
|
4 10.335972 9.940747 -0.395226 0.999508
|
||
|
5 10.335972 9.940747 -0.395226 0.999508
|
||
|
6 14.722453 14.458509 -0.263943 0.982878
|
||
|
7 14.722453 14.458509 -0.263943 0.982878
|
||
|
8 14.797373 14.633861 -0.163512 0.531115
|
||
|
9 16.776552 16.709123 -0.067429 0.989614
|
||
|
10 16.932260 16.843364 -0.088896 1.005028
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
| BSE calculation: triplet manifold |
|
||
|
-------------------------------------------------------------
|
||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
-------------------------------------------------------------
|
||
|
| 1 | 0.279021 | 7.592556 |
|
||
|
| 2 | 0.302948 | 8.243646 |
|
||
|
| 3 | 0.302948 | 8.243646 |
|
||
|
| 4 | 0.316656 | 8.616659 |
|
||
|
| 5 | 0.316656 | 8.616659 |
|
||
|
| 6 | 0.355946 | 9.685779 |
|
||
|
| 7 | 0.424481 | 11.550721 |
|
||
|
| 8 | 0.424481 | 11.550721 |
|
||
|
| 9 | 0.570140 | 15.514303 |
|
||
|
| 10 | 0.597919 | 16.270217 |
|
||
|
| 11 | 0.597919 | 16.270217 |
|
||
|
| 12 | 0.602165 | 16.385742 |
|
||
|
| 13 | 0.654373 | 17.806408 |
|
||
|
| 14 | 0.654373 | 17.806408 |
|
||
|
| 15 | 0.657002 | 17.877944 |
|
||
|
| 16 | 0.658731 | 17.924987 |
|
||
|
| 17 | 0.658731 | 17.924987 |
|
||
|
| 18 | 0.671511 | 18.272744 |
|
||
|
| 19 | 0.671511 | 18.272744 |
|
||
|
| 20 | 0.684581 | 18.628402 |
|
||
|
| 21 | 0.687700 | 18.713276 |
|
||
|
| 22 | 0.707013 | 19.238815 |
|
||
|
| 23 | 0.741979 | 20.190283 |
|
||
|
| 24 | 0.741979 | 20.190283 |
|
||
|
| 25 | 0.762325 | 20.743919 |
|
||
|
| 26 | 0.762325 | 20.743919 |
|
||
|
| 27 | 0.773812 | 21.056509 |
|
||
|
| 28 | 0.798657 | 21.732574 |
|
||
|
| 29 | 0.811087 | 22.070793 |
|
||
|
| 30 | 0.811087 | 22.070793 |
|
||
|
| 31 | 0.812949 | 22.121465 |
|
||
|
| 32 | 0.812949 | 22.121465 |
|
||
|
-------------------------------------------------------------
|
||
|
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 1: 7.592556 eV
|
||
|
--------------------------------
|
||
|
6 -> 8 = -0.490478
|
||
|
6 -> 15 = -0.114214
|
||
|
7 -> 9 = 0.490478
|
||
|
7 -> 16 = -0.114214
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 2: 8.243646 eV
|
||
|
--------------------------------
|
||
|
5 -> 8 = 0.694844
|
||
|
5 -> 15 = 0.130503
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 3: 8.243646 eV
|
||
|
--------------------------------
|
||
|
5 -> 9 = -0.694844
|
||
|
5 -> 16 = 0.130503
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 4: 8.616659 eV
|
||
|
--------------------------------
|
||
|
6 -> 8 = 0.489261
|
||
|
6 -> 15 = 0.100718
|
||
|
7 -> 9 = 0.489261
|
||
|
7 -> 16 = -0.100718
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 5: 8.616659 eV
|
||
|
--------------------------------
|
||
|
6 -> 9 = 0.489261
|
||
|
6 -> 16 = -0.100718
|
||
|
7 -> 8 = -0.489262
|
||
|
7 -> 15 = -0.100718
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 6: 9.685779 eV
|
||
|
--------------------------------
|
||
|
6 -> 9 = 0.492360
|
||
|
6 -> 16 = -0.087936
|
||
|
7 -> 8 = 0.492360
|
||
|
7 -> 15 = 0.087936
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 7: 11.550721 eV
|
||
|
--------------------------------
|
||
|
4 -> 8 = -0.693244
|
||
|
4 -> 15 = -0.133094
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 8: 11.550721 eV
|
||
|
--------------------------------
|
||
|
4 -> 9 = 0.693244
|
||
|
4 -> 16 = -0.133094
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 9: 15.514303 eV
|
||
|
--------------------------------
|
||
|
4 -> 11 = -0.118205
|
||
|
5 -> 10 = -0.678753
|
||
|
6 -> 12 = -0.097193
|
||
|
7 -> 13 = 0.097193
|
||
|
|
||
|
--------------------------------
|
||
|
Excitation n. 10: 16.270217 eV
|
||
|
--------------------------------
|
||
|
5 -> 13 = 0.130816
|
||
|
7 -> 10 = -0.679893
|
||
|
7 -> 14 = -0.121147
|
||
|
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
BSE neutral excitation must be lower than the GW gap = 20.054247 eV
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
1 7.592556 6.994832 -0.597724 1.056450
|
||
|
2 8.243646 7.737973 -0.505672 0.953681
|
||
|
3 8.243646 7.737973 -0.505672 0.953681
|
||
|
4 8.616659 8.109672 -0.506987 1.064524
|
||
|
5 8.616659 8.109672 -0.506987 1.064524
|
||
|
6 9.685779 9.250228 -0.435551 1.037629
|
||
|
7 11.550721 11.018864 -0.531856 1.035361
|
||
|
8 11.550721 11.018865 -0.531856 1.035361
|
||
|
9 15.514303 15.308236 -0.206067 1.014207
|
||
|
10 16.270217 16.140904 -0.129313 1.003932
|
||
|
---------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------------------------
|
||
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.4283876827
|
||
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.1128601837
|
||
|
Tr@BSE@G0W0 correlation energy = -0.5412478664
|
||
|
Tr@BSE@G0W0 total energy = -109.5319874688
|
||
|
-------------------------------------------------------------------------------
|
||
|
|
||
|
Total CPU time for G0W0 = 1172.688 seconds
|
||
|
|
||
|
Total CPU time for QuAcK = 1377.651 seconds
|
||
|
|