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 0.55000000
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2 0.45000000
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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 0.015851 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 0.823075 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.439 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: RS51 *
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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: RVWN5 *
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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 | 13.8235461984 | -0.6601656771 | -0.0997996190 | 0.158498 | 2.000009 |
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| 2 | -0.7040873129 | -0.3334731212 | -0.0699886855 | 0.056808 | 2.000000 |
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| 3 | -0.7375163968 | -0.4050173678 | -0.0787590339 | 0.008198 | 2.000000 |
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| 4 | -0.7380071628 | -0.4122671697 | -0.0796514186 | 0.000703 | 2.000000 |
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| 5 | -0.7380153937 | -0.4135597700 | -0.0798068690 | 0.000036 | 2.000000 |
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| 6 | -0.7380154004 | -0.4135660158 | -0.0798088895 | 0.000011 | 2.000000 |
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| 7 | -0.7380154021 | -0.4135455028 | -0.0798065576 | 0.000001 | 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: -1.8703573213 au
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Kinetic energy: 1.0182333061 au
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Potential energy: -2.8885906274 au
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-------------------------------------------------
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Two-electron energy: 0.4180562049 au
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Coulomb energy: 0.9114082653 au
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Exchange energy: -0.4135455028 au
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Correlation energy: -0.0798065576 au
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-------------------------------------------------
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Electronic energy: -1.4523011164 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7380154021 au
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-------------------------------------------------
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KS HOMO energy: -15.533395 eV
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KS LUMO energy: -1.913401 eV
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KS HOMO-LUMO gap: 13.619994 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 0.90934680 0.41267684 0.20067679 0.26687232 0.00000000
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2 0.29080332 0.19007042 0.06087967 -0.36587829 0.00000000
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3 0.08764003 -0.99830949 0.22170643 -2.52317651 0.00000000
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4 -0.00090922 1.62205862 -0.59173691 -5.44196636 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01959598
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00111634
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7 0.01640101 -0.01297006 0.00658751 -0.01043636 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.04350398
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00247832
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10 0.02437567 -0.07868097 0.02309154 -0.20887328 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.48240395
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02748143
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13 0.00469260 -0.51305923 0.16545999 -1.09330686 0.00000000
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14 0.00061780 -0.00003926 -0.00608879 -0.00577741 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 0.00347824
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17 0.00061780 -0.00003926 -0.00608880 -0.00577741 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00019815
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19 0.00342287 -0.00614348 -0.00471485 -0.01757670 0.00000000
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20 0.00051613 0.00382440 -0.05089729 -0.07641630 0.00000000
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21 0.00000000 0.00000001 -0.00000000 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00894099
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23 0.00051609 0.00382424 -0.05089724 -0.07641638 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00050935
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25 0.00576846 -0.01782341 -0.02599418 -0.17364249 0.00000000
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26 0.90934680 -0.41267684 0.20067679 -0.26687232 0.00000000
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27 0.29080332 -0.19007042 0.06087967 0.36587829 0.00000000
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28 0.08764003 0.99830949 0.22170643 2.52317651 0.00000000
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29 -0.00090922 -1.62205862 -0.59173691 5.44196636 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01959598
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00111634
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32 -0.01640101 -0.01297006 -0.00658751 -0.01043636 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.04350398
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00247832
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35 -0.02437567 -0.07868097 -0.02309154 -0.20887328 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.48240395
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02748143
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38 -0.00469260 -0.51305923 -0.16545999 -1.09330686 0.00000000
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39 0.00061780 0.00003926 -0.00608879 0.00577741 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 -0.00347824
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42 0.00061780 0.00003926 -0.00608880 0.00577741 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019815
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44 0.00342287 0.00614348 -0.00471485 0.01757670 0.00000000
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45 0.00051613 -0.00382440 -0.05089729 0.07641630 0.00000000
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46 0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00894099
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48 0.00051609 -0.00382424 -0.05089724 0.07641638 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00050935
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50 0.00576846 0.01782341 -0.02599418 0.17364249 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.51547355 0.00000000 0.00000000 0.57182148
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2 0.00000000 -0.26121497 0.00000000 0.00000000 0.94143384
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3 0.00000000 2.01714439 0.00000000 0.00000000 -1.50763966
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4 0.00000000 -0.73432184 0.00000000 0.00000000 0.20315577
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5 0.00111634 0.00000000 0.01105921 0.00063193 0.00000000
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6 -0.01959599 0.00000000 0.00063193 -0.01105922 0.00000000
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7 0.00000000 0.00095907 0.00000000 0.00000000 0.00652011
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8 0.00247832 0.00000000 -0.31980155 -0.01827379 0.00000000
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9 -0.04350397 0.00000000 -0.01827379 0.31980167 0.00000000
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10 0.00000000 -0.16467340 0.00000000 0.00000000 -0.07511813
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11 0.02748143 0.00000000 -2.90080182 -0.16575478 0.00000000
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12 -0.48240396 0.00000000 -0.16575476 2.90080212 0.00000000
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13 0.00000000 -1.27462778 0.00000000 0.00000000 -2.03202369
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14 0.00000000 -0.03064171 0.00000000 0.00000000 0.04208016
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15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00019815 0.00000000 0.00036459 0.00002083 0.00000000
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17 0.00000000 -0.03064170 0.00000000 0.00000000 0.04208014
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18 -0.00347824 0.00000000 0.00002083 -0.00036459 0.00000000
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19 0.00000000 -0.03857785 0.00000000 0.00000000 0.05706454
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20 0.00000000 -0.23557027 0.00000000 0.00000000 0.49952975
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21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
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22 -0.00050935 0.00000000 -0.31961817 -0.01826331 0.00000000
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23 0.00000000 -0.23557035 0.00000000 0.00000000 0.49952991
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24 0.00894101 0.00000000 -0.01826331 0.31961832 0.00000000
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25 0.00000000 -0.53328183 0.00000000 0.00000000 0.19434822
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26 0.00000000 -0.51547355 0.00000000 0.00000000 0.57182148
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27 0.00000000 -0.26121497 0.00000000 0.00000000 0.94143384
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28 0.00000000 2.01714439 0.00000000 0.00000000 -1.50763966
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29 0.00000000 -0.73432184 0.00000000 0.00000000 0.20315577
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30 0.00111634 0.00000000 -0.01105921 -0.00063193 0.00000000
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31 -0.01959599 0.00000000 -0.00063193 0.01105922 0.00000000
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32 0.00000000 -0.00095907 0.00000000 0.00000000 -0.00652011
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33 0.00247832 0.00000000 0.31980155 0.01827379 0.00000000
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34 -0.04350397 0.00000000 0.01827379 -0.31980167 0.00000000
|
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35 0.00000000 0.16467340 0.00000000 0.00000000 0.07511813
|
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36 0.02748143 0.00000000 2.90080182 0.16575478 0.00000000
|
|
37 -0.48240396 0.00000000 0.16575476 -2.90080212 0.00000000
|
|
38 0.00000000 1.27462778 0.00000000 0.00000000 2.03202369
|
|
39 0.00000000 -0.03064171 0.00000000 0.00000000 0.04208016
|
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00019815 0.00000000 0.00036459 0.00002083 0.00000000
|
|
42 0.00000000 -0.03064170 0.00000000 0.00000000 0.04208014
|
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43 0.00347824 0.00000000 0.00002083 -0.00036459 0.00000000
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44 0.00000000 -0.03857785 0.00000000 0.00000000 0.05706454
|
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45 0.00000000 -0.23557027 0.00000000 0.00000000 0.49952975
|
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46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
|
|
47 0.00050935 0.00000000 -0.31961817 -0.01826331 0.00000000
|
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48 0.00000000 -0.23557035 0.00000000 0.00000000 0.49952991
|
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49 -0.00894101 0.00000000 -0.01826331 0.31961832 0.00000000
|
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50 0.00000000 -0.53328183 0.00000000 0.00000000 0.19434822
|
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11 12 13 14 15
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1 -0.52589084 -0.82357903 -0.00000028 0.00000003 0.00000000
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2 -3.17683408 -2.37281666 -0.00000029 0.00000003 0.00000000
|
|
3 -58.75574855 85.04616219 0.00000192 -0.00000022 0.00000000
|
|
4 -3.83613948 -0.51443849 -0.00000025 0.00000003 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02168064
|
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00122937
|
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7 -0.00262335 0.04114396 0.00000002 -0.00000000 0.00000000
|
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.62980123
|
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03571211
|
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10 -1.27719742 0.73773754 -0.00000004 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.42391171
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02403740
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13 -14.23223381 17.78568537 0.00000031 -0.00000004 0.00000000
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14 0.00831264 -0.08070010 0.02548601 0.00000028 0.00000000
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15 -0.00000000 -0.00000000 0.00000031 -0.02942845 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00481449
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17 0.00831265 -0.08070008 -0.02548616 -0.00000026 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027300
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19 -0.04780126 -0.02339471 -0.00000009 0.00000001 0.00000000
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20 0.39224794 -1.99557957 -0.46811632 -0.00000491 0.00000000
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21 -0.00000000 0.00000001 -0.00000576 0.54053326 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.16458779
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23 0.39224801 -1.99557977 0.46811496 0.00000506 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00933275
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25 -0.37530076 -1.51185311 -0.00000066 0.00000008 0.00000000
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26 0.52589084 0.82357903 -0.00000028 0.00000003 0.00000000
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27 3.17683408 2.37281666 -0.00000029 0.00000003 0.00000000
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28 58.75574855 -85.04616219 0.00000192 -0.00000022 0.00000000
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29 3.83613948 0.51443849 -0.00000025 0.00000003 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.02168064
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00122937
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32 -0.00262335 0.04114396 -0.00000002 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.62980123
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.03571211
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35 -1.27719742 0.73773754 0.00000004 -0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.42391171
|
|
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|
|
4 0.00000000 0.00000000 0.00000000 -0.74581552 -0.16324215
|
|
5 -0.03906640 -0.60682795 -0.03439658 0.00000000 0.00000000
|
|
6 0.69226442 -0.03439658 0.60682795 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27590328 -0.09898141
|
|
8 0.02682930 3.27270468 0.18550539 0.00000000 0.00000000
|
|
9 -0.47542057 0.18550539 -3.27270471 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98327355 0.67134875
|
|
11 -0.00641959 0.75204171 0.04262768 0.00000000 0.00000000
|
|
12 0.11375645 0.04262768 -0.75204171 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87562393 0.38561225
|
|
14 0.00000000 0.00000000 0.00000000 0.00681670 -1.77249636
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.03457162 1.00464970 0.05694615 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00681673 -1.77249636
|
|
18 -0.61261596 0.05694615 -1.00464969 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.63910326 -1.26286430
|
|
20 0.00000000 0.00000000 0.00000000 0.26029330 -1.39872771
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 -0.02098614 1.02368200 0.05802495 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26029328 -1.39872771
|
|
24 0.37187854 0.05802495 -1.02368201 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76992116 -0.89341735
|
|
26 0.00000000 0.00000000 0.00000000 3.97044288 -4.78633394
|
|
27 0.00000000 0.00000000 0.00000000 20.03786851 3.97036586
|
|
28 0.00000000 0.00000000 0.00000000 10.60250320 2.00039254
|
|
29 0.00000000 0.00000000 0.00000000 0.74581552 -0.16324215
|
|
30 -0.03906640 0.60682795 0.03439658 0.00000000 0.00000000
|
|
31 0.69226442 0.03439658 -0.60682795 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27590328 0.09898141
|
|
33 0.02682930 -3.27270468 -0.18550539 0.00000000 0.00000000
|
|
34 -0.47542057 -0.18550539 3.27270471 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98327355 -0.67134875
|
|
36 -0.00641959 -0.75204171 -0.04262768 0.00000000 0.00000000
|
|
37 0.11375645 -0.04262768 0.75204171 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87562393 -0.38561225
|
|
39 0.00000000 0.00000000 0.00000000 -0.00681670 -1.77249636
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.03457162 1.00464970 0.05694615 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00681673 -1.77249636
|
|
43 0.61261596 0.05694615 -1.00464969 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63910326 -1.26286430
|
|
45 0.00000000 0.00000000 0.00000000 -0.26029330 -1.39872771
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 0.02098614 1.02368200 0.05802495 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26029328 -1.39872771
|
|
49 -0.37187854 0.05802495 -1.02368201 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76992116 -0.89341735
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.59594638 -5.93488085 14.50116617
|
|
2 0.00000000 0.00000000 -19.07839082 0.23975426 9.68241630
|
|
3 0.00000000 0.00000000 -31.37147000 0.32378435 -4.39222356
|
|
4 0.00000000 0.00000000 0.35905303 -0.03806027 0.65325760
|
|
5 -1.11733934 -0.06300628 0.00000000 0.00000000 0.00000000
|
|
6 -0.06300628 1.11733933 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.41127275 -0.19250216 3.00505882
|
|
8 0.10062856 0.00567440 0.00000000 0.00000000 0.00000000
|
|
9 0.00567440 -0.10062855 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.30230010 1.11590523 6.06941489
|
|
11 0.47805312 0.02695721 0.00000000 0.00000000 0.00000000
|
|
12 0.02695721 -0.47805311 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.02107736 0.02763124 -0.25428273
|
|
14 0.00000000 0.00000000 1.77689886 -0.49594238 0.84676672
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 -1.30119423 -0.07337378 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77689889 -0.49594238 0.84676672
|
|
18 -0.07337378 1.30119424 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61411272 1.22570556 3.61435401
|
|
20 0.00000000 0.00000000 3.28478346 -0.20724922 1.02042238
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.31165374 0.01757402 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.28478344 -0.20724922 1.02042238
|
|
24 0.01757402 -0.31165374 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35176154 0.10909228 1.86282094
|
|
26 0.00000000 0.00000000 -2.59594638 -5.93488085 -14.50116617
|
|
27 0.00000000 0.00000000 19.07839082 0.23975426 -9.68241630
|
|
28 0.00000000 0.00000000 31.37147000 0.32378435 4.39222356
|
|
29 0.00000000 0.00000000 -0.35905303 -0.03806027 -0.65325760
|
|
30 1.11733934 0.06300628 0.00000000 0.00000000 0.00000000
|
|
31 0.06300628 -1.11733933 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.41127275 0.19250216 3.00505882
|
|
33 -0.10062856 -0.00567440 0.00000000 0.00000000 0.00000000
|
|
34 -0.00567440 0.10062855 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.30230010 -1.11590523 6.06941489
|
|
36 -0.47805312 -0.02695721 0.00000000 0.00000000 0.00000000
|
|
37 -0.02695721 0.47805311 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.02107736 -0.02763124 -0.25428273
|
|
39 0.00000000 0.00000000 -1.77689886 -0.49594238 -0.84676672
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.30119423 -0.07337378 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77689889 -0.49594238 -0.84676672
|
|
43 -0.07337378 1.30119424 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61411272 1.22570556 -3.61435401
|
|
45 0.00000000 0.00000000 -3.28478346 -0.20724922 -1.02042238
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 0.31165374 0.01757402 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.28478344 -0.20724922 -1.02042238
|
|
49 0.01757402 -0.31165374 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35176154 0.10909228 -1.86282094
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.57084175
|
|
2 -0.07031619
|
|
3 -0.02835921
|
|
4 0.03295570
|
|
5 0.03394987
|
|
6 0.03394999
|
|
7 0.13505165
|
|
8 0.17039144
|
|
9 0.17039150
|
|
10 0.19656120
|
|
11 0.24428111
|
|
12 0.35449490
|
|
13 0.54752344
|
|
14 0.54752595
|
|
15 0.59122347
|
|
16 0.59122355
|
|
17 0.59267847
|
|
18 0.66270019
|
|
19 0.66270027
|
|
20 0.73736936
|
|
21 0.80155829
|
|
22 0.82918485
|
|
23 0.82918683
|
|
24 0.84210332
|
|
25 0.84210342
|
|
26 0.99614048
|
|
27 1.46259777
|
|
28 1.59071055
|
|
29 1.59071063
|
|
30 1.99068886
|
|
31 2.45826830
|
|
32 2.62130426
|
|
33 3.02549269
|
|
34 3.02549274
|
|
35 3.08235897
|
|
36 3.08236068
|
|
37 3.71238854
|
|
38 3.88879171
|
|
39 3.88879358
|
|
40 3.89733413
|
|
41 3.89733419
|
|
42 3.99402656
|
|
43 3.99402663
|
|
44 4.62984717
|
|
45 5.01249319
|
|
46 5.18332845
|
|
47 5.18332849
|
|
48 5.20893666
|
|
49 5.42628451
|
|
50 9.33539349
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.7380154021 au
|
|
GIC Ensemble energy: -0.6098127460 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3106710318 au
|
|
Kinetic energy state 2: 0.6608094192 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8579476155 au
|
|
Potential energy state 2: -1.7038209754 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4233072415 au
|
|
Hartree energy state 2: 0.5706487524 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5789692648 au
|
|
Exchange energy state 2: -0.2113609048 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0949459563 au
|
|
Correlation energy state 2: -0.0613028480 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0000000000 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0000000000 au
|
|
|
|
x ensemble derivative state 2: 0.0000000000 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: 0.0000000000 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.0835988490 au
|
|
Individual energy state 2: -0.0307408424 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0528580066 au
|
|
|
|
x energy contribution : 0.3676083600 au
|
|
c energy contribution : 0.0336431083 au
|
|
xc energy contribution : 0.4012514684 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 28.6497256418 eV
|
|
|
|
x energy contribution : 10.0031329887 eV
|
|
c energy contribution : 0.9154756079 eV
|
|
xc energy contribution : 10.9186085966 eV
|
|
|
|
x ensemble derivative : 0.0000000000 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : 0.0000000000 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 43.719 seconds
|
|
|