941 lines
60 KiB
Plaintext
941 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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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 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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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 = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 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 = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 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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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.65000000
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2 0.35000000
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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 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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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 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.015929 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 0.873495 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.433 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 14.4664274438 | -0.7831803150 | -0.0764180179 | 0.128946 | 2.000011 |
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| 2 | -0.8446649455 | -0.4240187505 | -0.0579791597 | 0.055357 | 2.000000 |
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| 3 | -0.8638748205 | -0.4748445847 | -0.0617063519 | 0.015942 | 2.000000 |
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| 4 | -0.8655308538 | -0.4936882125 | -0.0631029206 | 0.000455 | 2.000000 |
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| 5 | -0.8655332157 | -0.4942817343 | -0.0631551991 | 0.000106 | 2.000000 |
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| 6 | -0.8655332685 | -0.4942116725 | -0.0631507527 | 0.000015 | 2.000000 |
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| 7 | -0.8655332702 | -0.4941946627 | -0.0631496677 | 0.000003 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.0107705467 au
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Kinetic energy: 1.0574155633 au
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Potential energy: -3.0681861101 au
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-------------------------------------------------
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Two-electron energy: 0.4309515623 au
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Coulomb energy: 0.9882958927 au
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Exchange energy: -0.4941946627 au
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Correlation energy: -0.0631496677 au
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-------------------------------------------------
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Electronic energy: -1.5798189844 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8655332702 au
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-------------------------------------------------
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KS HOMO energy: -15.054840 eV
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KS LUMO energy: -1.771059 eV
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KS HOMO-LUMO gap: 13.283781 eV
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-------------------------------------------------
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-----------------------------------------
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Kohn-Sham orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 -0.90345045 -0.39416896 -0.19130137 -0.26827778 0.00000000
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2 -0.29025818 -0.18619739 -0.04947883 0.38891551 0.00000000
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3 -0.09039962 1.42005425 -0.25697777 2.60146121 0.00000000
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4 0.00060437 -1.78343092 0.60154153 5.42009232 0.00000000
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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 0.01963252
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7 -0.01546053 0.01251591 -0.00630899 0.01058763 0.00000000
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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 0.03946541
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10 -0.02280485 0.07767609 -0.02160546 0.21391375 0.00000000
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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 0.48597176
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13 -0.00370249 0.59795721 -0.17585810 1.13870472 0.00000000
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14 -0.00046375 -0.00006288 0.00678232 0.00638337 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.00046376 -0.00006289 0.00678231 0.00638336 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00332498
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19 -0.00314316 0.00536957 0.00582118 0.01788719 0.00000000
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20 -0.00088834 -0.00913938 0.05781512 0.08518754 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.00088838 -0.00913950 0.05781515 0.08518747 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00997737
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25 -0.00620027 0.01123235 0.03173646 0.18275645 0.00000000
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26 -0.90344899 0.39417013 -0.19130190 0.26827717 0.00000000
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27 -0.29025695 0.18619751 -0.04947631 -0.38891581 0.00000000
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28 -0.09040180 -1.42005526 -0.25684714 -2.60145947 0.00000000
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29 0.00060426 1.78343153 0.60156125 -5.42009124 0.00000000
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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 0.01963247
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32 0.01546057 0.01251584 0.00630893 0.01058760 0.00000000
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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 0.03946584
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35 0.02280490 0.07767570 0.02160307 0.21391384 0.00000000
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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 0.48597326
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38 0.00370308 0.59795378 0.17582754 1.13870596 0.00000000
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39 -0.00046374 0.00006287 0.00678222 -0.00638339 0.00000000
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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 -0.00046376 0.00006287 0.00678221 -0.00638338 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00332500
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44 -0.00314319 -0.00536959 0.00582121 -0.01788723 0.00000000
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45 -0.00088832 0.00913921 0.05781291 -0.08518770 0.00000000
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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
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48 -0.00088835 0.00913933 0.05781294 -0.08518763 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00997656
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50 -0.00620018 -0.01123240 0.03173572 -0.18275745 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50722738 0.00000000 0.00000000 0.58898914
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2 0.00000000 -0.23980829 0.00000000 0.00000000 0.95403538
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3 0.00000000 1.99103841 0.00000000 0.00000000 -1.56952121
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4 0.00000000 -0.72452464 0.00000000 0.00000000 0.21673484
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5 -0.01963253 0.00000000 0.00000000 -0.01139296 0.00000000
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6 0.00000000 0.00000000 0.01139296 0.00000000 0.00000000
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7 0.00000000 0.00146947 0.00000000 0.00000000 0.00634575
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8 -0.03946537 0.00000000 -0.00000001 0.32265842 0.00000000
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9 0.00000000 0.00000000 -0.32265834 -0.00000001 0.00000000
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10 0.00000000 -0.16531150 0.00000000 0.00000000 -0.07115386
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11 -0.48597178 0.00000000 -0.00000005 2.91737648 0.00000000
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12 -0.00000000 0.00000000 -2.91737624 -0.00000005 0.00000000
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13 0.00000000 -1.33387290 0.00000000 0.00000000 -2.00266452
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14 0.00000000 -0.03024546 0.00000000 0.00000000 0.04332466
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00332499 0.00000000 0.00000000 -0.00054459 0.00000000
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17 0.00000000 -0.03024547 0.00000000 0.00000000 0.04332467
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18 0.00000000 0.00000000 0.00054459 0.00000000 0.00000000
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19 0.00000000 -0.03748963 0.00000000 0.00000000 0.05854212
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20 0.00000000 -0.22731226 0.00000000 0.00000000 0.51086953
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00997739 0.00000000 -0.00000001 0.32548679 0.00000000
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23 0.00000000 -0.22731221 0.00000000 0.00000000 0.51086942
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24 0.00000000 0.00000000 -0.32548667 -0.00000001 0.00000000
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25 0.00000000 -0.53526901 0.00000000 0.00000000 0.20847036
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26 0.00000000 -0.50722550 0.00000000 0.00000000 0.58899103
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27 0.00000000 -0.23981065 0.00000000 0.00000000 0.95404328
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28 0.00000000 1.99107095 0.00000000 0.00000000 -1.56946686
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29 0.00000000 -0.72451489 0.00000000 0.00000000 0.21674214
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30 -0.01963247 0.00000000 -0.00000000 0.01139291 0.00000000
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31 0.00000000 0.00000000 -0.01139290 -0.00000000 0.00000000
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32 0.00000000 -0.00146939 0.00000000 0.00000000 -0.00634571
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33 -0.03946580 0.00000000 0.00000001 -0.32265786 0.00000000
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34 0.00000000 0.00000000 0.32265779 0.00000001 0.00000000
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35 0.00000000 0.16531299 0.00000000 0.00000000 0.07115214
|
|
36 -0.48597330 0.00000000 0.00000005 -2.91737677 0.00000000
|
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37 -0.00000000 0.00000000 2.91737654 0.00000005 0.00000000
|
|
38 0.00000000 1.33386478 0.00000000 0.00000000 2.00264959
|
|
39 0.00000000 -0.03024540 0.00000000 0.00000000 0.04332471
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00332500 0.00000000 0.00000000 -0.00054460 0.00000000
|
|
42 0.00000000 -0.03024541 0.00000000 0.00000000 0.04332472
|
|
43 0.00000000 0.00000000 0.00054460 0.00000000 0.00000000
|
|
44 0.00000000 -0.03748970 0.00000000 0.00000000 0.05854222
|
|
45 0.00000000 -0.22731188 0.00000000 0.00000000 0.51087066
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00997658 0.00000000 -0.00000001 0.32548732 0.00000000
|
|
48 0.00000000 -0.22731184 0.00000000 0.00000000 0.51087055
|
|
49 0.00000000 0.00000000 -0.32548721 -0.00000001 0.00000000
|
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50 0.00000000 -0.53526948 0.00000000 0.00000000 0.20847217
|
|
11 12 13 14 15
|
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1 0.51434405 0.83487048 0.00000015 0.00000000 0.06813146
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2 3.15775742 2.41079539 0.00000022 0.00000000 -0.60467579
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3 60.40274718 -84.16846671 -0.00000174 0.00000000 -2.17566455
|
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4 3.79635124 0.55923519 0.00000020 0.00000000 0.38712952
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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
|
|
7 0.00315411 -0.04149618 -0.00000002 0.00000000 -0.06919155
|
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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 1.29587644 -0.72904226 0.00000003 0.00000000 0.33845014
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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 14.57557398 -17.56435683 -0.00000026 0.00000000 1.75717273
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14 -0.00971614 0.08133675 0.02604641 0.00000000 0.06668960
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15 0.00000000 0.00000000 0.00000000 0.03007563 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.00971613 0.08133676 -0.02604630 0.00000000 0.06668961
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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19 0.04814342 0.02459086 0.00000006 0.00000000 0.07987368
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20 -0.42570890 2.00389721 -0.46832082 0.00000000 0.38301363
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21 0.00000000 0.00000000 -0.00000000 -0.54077091 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.42570883 2.00389712 0.46832194 -0.00000000 0.38301341
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.35766282 1.52580636 0.00000055 0.00000000 1.88154245
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26 -0.51434381 -0.83487102 0.00000015 0.00000000 0.06813367
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27 -3.15775568 -2.41079529 0.00000023 0.00000000 -0.60469067
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28 -60.40274863 84.16846876 -0.00000134 0.00000000 -2.17572943
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29 -3.79635094 -0.55923575 0.00000020 0.00000000 0.38712468
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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 0.00315413 -0.04149616 0.00000002 0.00000000 0.06919168
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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 1.29587731 -0.72904204 -0.00000004 0.00000000 -0.33844464
|
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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 14.57557966 -17.56435688 0.00000018 0.00000000 -1.75715595
|
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39 0.00971621 -0.08133691 0.02604642 0.00000000 0.06668965
|
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40 0.00000000 0.00000000 0.00000000 0.03007564 0.00000000
|
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22 -0.37203869 0.00000002 1.02326639 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25966659 -1.39669297
|
|
24 -0.00000001 1.02326639 -0.00000002 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76823623 -0.89366827
|
|
26 0.00000000 0.00000000 0.00000000 3.97548024 -4.78478475
|
|
27 0.00000000 0.00000000 0.00000000 20.02781375 3.96921548
|
|
28 0.00000000 0.00000000 0.00000000 10.57564447 1.99747066
|
|
29 0.00000000 0.00000000 0.00000000 0.74486758 -0.16302739
|
|
30 -0.69275623 0.00000001 0.60510999 0.00000000 0.00000000
|
|
31 -0.00000001 0.60510998 -0.00000001 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27299660 0.09839962
|
|
33 0.47561393 -0.00000005 -3.27518541 0.00000000 0.00000000
|
|
34 0.00000001 -3.27518541 0.00000005 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97882216 -0.67013206
|
|
36 -0.11375374 -0.00000001 -0.75081120 0.00000000 0.00000000
|
|
37 -0.00000000 -0.75081120 0.00000001 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86919900 -0.38365807
|
|
39 0.00000000 0.00000000 0.00000000 -0.00706970 -1.77242655
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.61388188 0.00000002 1.00928422 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00706965 -1.77242653
|
|
43 -0.00000001 1.00928423 -0.00000002 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64160539 -1.26015512
|
|
45 0.00000000 0.00000000 0.00000000 -0.25966590 -1.39668337
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.37204777 0.00000002 1.02326329 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25966593 -1.39668338
|
|
49 0.00000001 1.02326329 -0.00000002 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76823752 -0.89366387
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.60180096 -5.92655031 14.49721883
|
|
2 0.00000000 0.00000000 -19.04195112 0.23633520 9.68031597
|
|
3 0.00000000 0.00000000 -31.31558153 0.32113835 -4.37695263
|
|
4 0.00000000 0.00000000 0.35904529 -0.03784100 0.65239989
|
|
5 0.00000001 1.12049356 0.00000000 0.00000000 0.00000000
|
|
6 -1.12049356 0.00000001 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40834963 -0.18998966 3.00550690
|
|
8 -0.00000000 -0.10510083 0.00000000 0.00000000 0.00000000
|
|
9 0.10510085 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.28456688 1.11177156 6.06689585
|
|
11 -0.00000000 -0.47884259 0.00000000 0.00000000 0.00000000
|
|
12 0.47884260 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.00949780 0.02648379 -0.25196681
|
|
14 0.00000000 0.00000000 1.77675760 -0.49340658 0.84549294
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000001 1.30095841 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77675754 -0.49340658 0.84549294
|
|
18 -1.30095840 0.00000001 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61778791 1.22650129 3.61249378
|
|
20 0.00000000 0.00000000 3.28067002 -0.20524491 1.01831816
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000000 -0.31298078 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.28067006 -0.20524492 1.01831816
|
|
24 0.31298079 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35196746 0.10870830 1.86053073
|
|
26 0.00000000 0.00000000 -2.60181467 -5.92654965 -14.49721865
|
|
27 0.00000000 0.00000000 19.04196195 0.23633935 -9.68031591
|
|
28 0.00000000 0.00000000 31.31558685 0.32113858 4.37695267
|
|
29 0.00000000 0.00000000 -0.35904574 -0.03784072 -0.65239990
|
|
30 -0.00000001 -1.12049363 0.00000000 0.00000000 0.00000000
|
|
31 1.12049363 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40834942 0.18999011 3.00550696
|
|
33 0.00000000 0.10510090 0.00000000 0.00000000 0.00000000
|
|
34 -0.10510092 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.28456877 -1.11177404 6.06689577
|
|
36 0.00000000 0.47884255 0.00000000 0.00000000 0.00000000
|
|
37 -0.47884256 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.00949873 -0.02648410 -0.25196689
|
|
39 0.00000000 0.00000000 -1.77676253 -0.49340629 -0.84549298
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000001 1.30095859 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77676247 -0.49340629 -0.84549298
|
|
43 -1.30095859 0.00000001 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61779101 1.22650202 -3.61249392
|
|
45 0.00000000 0.00000000 -3.28067373 -0.20524462 -1.01831822
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00000000 -0.31298083 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.28067377 -0.20524462 -1.01831822
|
|
49 0.31298084 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35196990 0.10870905 -1.86053068
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.55325518
|
|
2 -0.06508523
|
|
3 -0.02629086
|
|
4 0.03450053
|
|
5 0.04117347
|
|
6 0.04117355
|
|
7 0.13770780
|
|
8 0.17416562
|
|
9 0.17416565
|
|
10 0.20012699
|
|
11 0.24605408
|
|
12 0.35877402
|
|
13 0.55606711
|
|
14 0.55606782
|
|
15 0.59720462
|
|
16 0.60308621
|
|
17 0.60308631
|
|
18 0.66891457
|
|
19 0.66891464
|
|
20 0.74488661
|
|
21 0.80569294
|
|
22 0.83705658
|
|
23 0.83705743
|
|
24 0.84763897
|
|
25 0.84763906
|
|
26 1.00336857
|
|
27 1.47066328
|
|
28 1.60053682
|
|
29 1.60053692
|
|
30 1.99739456
|
|
31 2.47025162
|
|
32 2.63215838
|
|
33 3.04547574
|
|
34 3.04547584
|
|
35 3.09901654
|
|
36 3.09901793
|
|
37 3.72646987
|
|
38 3.90357738
|
|
39 3.90357947
|
|
40 3.91026707
|
|
41 3.91026717
|
|
42 4.00592748
|
|
43 4.00592757
|
|
44 4.64077185
|
|
45 5.02611522
|
|
46 5.19974607
|
|
47 5.19974616
|
|
48 5.22353064
|
|
49 5.44087989
|
|
50 9.34789374
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8655332702 au
|
|
GIC Ensemble energy: -0.7438975970 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2951473193 au
|
|
Kinetic energy state 2: 0.6159137308 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8393490087 au
|
|
Potential energy state 2: -1.6360264411 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4132750530 au
|
|
Hartree energy state 2: 0.5469540225 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6530268974 au
|
|
Exchange energy state 2: -0.1992205126 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0721401150 au
|
|
Correlation energy state 2: -0.0468277698 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0493500810 au
|
|
c ensemble derivative state 1: -0.0024879819 au
|
|
xc ensemble derivative state 1: 0.0468620990 au
|
|
|
|
x ensemble derivative state 2: -0.0916501504 au
|
|
c ensemble derivative state 2: 0.0046205379 au
|
|
xc ensemble derivative state 2: -0.0870296125 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.0949458355 au
|
|
Individual energy state 2: -0.0919508684 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0029949670 au
|
|
|
|
x energy contribution : 0.4538063848 au
|
|
c energy contribution : 0.0253123451 au
|
|
xc energy contribution : 0.4791187299 au
|
|
|
|
x ensemble derivative : -0.1410002314 au
|
|
c ensemble derivative : 0.0071085198 au
|
|
xc ensemble derivative : -0.1338917116 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 27.2928832237 eV
|
|
|
|
x energy contribution : 12.3487007148 eV
|
|
c energy contribution : 0.6887839947 eV
|
|
xc energy contribution : 13.0374847095 eV
|
|
|
|
x ensemble derivative : -3.8368117243 eV
|
|
c ensemble derivative : 0.1934326763 eV
|
|
xc ensemble derivative : -3.6433790480 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 121.176 seconds
|
|
|