940 lines
60 KiB
Plaintext
940 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 0.87500000
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2 0.12500000
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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 0.015299 seconds
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1
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2
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3
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4
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7
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10
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13
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19
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25
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26
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27
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28
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29
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32
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35
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38
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44
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Computed ERIs in 1.210454 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.397 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 | 16.2880083528 | -0.7535723505 | -0.1035195448 | 0.048969 | 2.000017 |
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| 2 | -1.0346314301 | -0.4878958900 | -0.0861127882 | 0.032858 | 2.000000 |
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| 3 | -1.0368927753 | -0.4996170811 | -0.0873015159 | 0.013779 | 2.000000 |
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| 4 | -1.0374488161 | -0.5053133999 | -0.0879695045 | 0.002262 | 2.000000 |
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| 5 | -1.0374641195 | -0.5068099453 | -0.0881313190 | 0.000044 | 2.000000 |
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| 6 | -1.0374641329 | -0.5067959873 | -0.0881314192 | 0.000002 | 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: -2.3068725140 au
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Kinetic energy: 1.0686410421 au
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Potential energy: -3.3755135561 au
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-------------------------------------------------
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Two-electron energy: 0.5551226668 au
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Coulomb energy: 1.1500500733 au
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Exchange energy: -0.5067959873 au
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Correlation energy: -0.0881314192 au
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-------------------------------------------------
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Electronic energy: -1.7517498471 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0374641329 au
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-------------------------------------------------
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KS HOMO energy: -12.078207 eV
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KS LUMO energy: -0.765816 eV
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KS HOMO-LUMO gap: 11.312391 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 -0.83860515 0.26689454 -0.14674668 -0.25476494 0.00000000
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2 -0.28348645 0.18423130 -0.02380840 0.65382567 0.00000000
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3 -0.11352308 -1.35897630 -0.44388444 4.92645063 0.00000000
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4 -0.00261320 3.04938292 0.66482541 5.08681074 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111677
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01940092
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7 -0.01200088 -0.00819917 -0.00547037 0.01104245 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070731
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.01228761
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10 -0.01517571 -0.04382513 -0.00829500 0.30182233 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02884502
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.50110623
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13 -0.00090985 -0.46158307 -0.10117561 1.83993409 0.00000000
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14 -0.00013099 0.00111858 0.00991587 0.00876443 0.00000000
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15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013366
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17 -0.00013110 0.00111862 0.00991584 0.00876437 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00232200
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19 -0.00148362 -0.00070461 0.01035948 0.02196454 0.00000000
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20 -0.00453135 0.03320968 0.08065829 0.10438904 0.00000000
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21 0.00000001 -0.00000001 -0.00000000 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00023814
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23 -0.00453144 0.03320986 0.08065834 0.10438887 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00413702
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25 -0.00518760 0.02220231 0.07223969 0.25048551 0.00000000
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26 -0.83860515 -0.26689454 -0.14674668 0.25476494 0.00000000
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27 -0.28348645 -0.18423130 -0.02380840 -0.65382567 0.00000000
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28 -0.11352308 1.35897630 -0.44388444 -4.92645063 0.00000000
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29 -0.00261320 -3.04938292 0.66482541 -5.08681074 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111677
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01940092
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32 0.01200088 -0.00819917 0.00547037 0.01104245 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070731
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.01228761
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35 0.01517571 -0.04382513 0.00829500 0.30182233 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02884502
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.50110623
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38 0.00090985 -0.46158307 0.10117561 1.83993409 0.00000000
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39 -0.00013099 -0.00111858 0.00991587 -0.00876443 0.00000000
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40 0.00000001 0.00000000 0.00000000 -0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00013366
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42 -0.00013110 -0.00111862 0.00991584 -0.00876437 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00232200
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44 -0.00148362 0.00070461 0.01035948 -0.02196454 0.00000000
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45 -0.00453135 -0.03320968 0.08065829 -0.10438904 0.00000000
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46 0.00000001 0.00000001 -0.00000000 -0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00023814
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48 -0.00453144 -0.03320986 0.08065834 -0.10438887 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00413702
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50 -0.00518760 -0.02220231 0.07223969 -0.25048551 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.51758232 0.00000000 0.00000000 0.61296852
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2 0.00000000 -0.21670309 0.00000000 0.00000000 0.99749364
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3 0.00000000 2.00724692 0.00000000 0.00000000 -1.69589345
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4 0.00000000 -0.67636923 0.00000000 0.00000000 0.23220254
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5 -0.01940091 0.00000000 0.00077861 0.01334064 0.00000000
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6 -0.00111677 0.00000000 -0.01334063 0.00077862 0.00000000
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7 0.00000000 0.00464498 0.00000000 0.00000000 0.00591056
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8 -0.01228754 0.00000000 -0.01985587 -0.34020652 0.00000000
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9 -0.00070730 0.00000000 0.34020652 -0.01985587 0.00000000
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10 0.00000000 -0.17552123 0.00000000 0.00000000 -0.07045751
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11 -0.50110630 0.00000000 -0.17334777 -2.97010646 0.00000000
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12 -0.02884503 0.00000000 2.97010630 -0.17334778 0.00000000
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13 0.00000000 -1.45401113 0.00000000 0.00000000 -1.98785917
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14 0.00000000 -0.03156937 0.00000000 0.00000000 0.04690711
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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16 -0.00232200 0.00000000 0.00001082 0.00018537 0.00000000
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17 0.00000000 -0.03156941 0.00000000 0.00000000 0.04690716
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18 -0.00013366 0.00000000 -0.00018536 0.00001082 0.00000000
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19 0.00000000 -0.03787563 0.00000000 0.00000000 0.06139826
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20 0.00000000 -0.23067888 0.00000000 0.00000000 0.55012322
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21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000002
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22 0.00413713 0.00000000 -0.02059964 -0.35295022 0.00000000
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23 0.00000000 -0.23067882 0.00000000 0.00000000 0.55012296
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24 0.00023814 0.00000000 0.35295015 -0.02059964 0.00000000
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25 0.00000000 -0.58807540 0.00000000 0.00000000 0.23448733
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26 0.00000000 -0.51758232 0.00000000 0.00000000 0.61296852
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27 0.00000000 -0.21670309 0.00000000 0.00000000 0.99749364
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28 0.00000000 2.00724692 0.00000000 0.00000000 -1.69589345
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29 0.00000000 -0.67636923 0.00000000 0.00000000 0.23220254
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30 -0.01940091 0.00000000 -0.00077861 -0.01334064 0.00000000
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31 -0.00111677 0.00000000 0.01334063 -0.00077862 0.00000000
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32 0.00000000 -0.00464498 0.00000000 0.00000000 -0.00591056
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33 -0.01228754 0.00000000 0.01985587 0.34020652 0.00000000
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34 -0.00070730 0.00000000 -0.34020652 0.01985587 0.00000000
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35 0.00000000 0.17552123 0.00000000 0.00000000 0.07045751
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36 -0.50110630 0.00000000 0.17334777 2.97010646 0.00000000
|
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37 -0.02884503 0.00000000 -2.97010630 0.17334778 0.00000000
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38 0.00000000 1.45401113 0.00000000 0.00000000 1.98785917
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39 0.00000000 -0.03156937 0.00000000 0.00000000 0.04690711
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00232200 0.00000000 0.00001082 0.00018537 0.00000000
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42 0.00000000 -0.03156941 0.00000000 0.00000000 0.04690716
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43 0.00013366 0.00000000 -0.00018536 0.00001082 0.00000000
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44 0.00000000 -0.03787563 0.00000000 0.00000000 0.06139826
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45 0.00000000 -0.23067888 0.00000000 0.00000000 0.55012322
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46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000002
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47 -0.00413713 0.00000000 -0.02059964 -0.35295022 0.00000000
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48 0.00000000 -0.23067882 0.00000000 0.00000000 0.55012296
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49 -0.00023814 0.00000000 0.35295015 -0.02059964 0.00000000
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50 0.00000000 -0.58807540 0.00000000 0.00000000 0.23448733
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11 12 13 14 15
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1 -0.41915113 -0.88723482 0.00000020 0.00000000 -0.06399111
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2 -3.11815324 -2.84500131 0.00000084 0.00000001 0.70354617
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3 -70.09045105 77.54484338 -0.00000141 -0.00000001 2.06011403
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4 -3.43895907 -0.85728609 0.00000008 -0.00000000 -0.36453539
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 -0.00896484 0.04107515 0.00000001 0.00000000 0.06769944
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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 -1.45602111 0.58067182 -0.00000014 -0.00000000 -0.37812486
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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 -16.57306858 15.94349269 -0.00000184 -0.00000002 -1.78849320
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14 0.01912445 -0.08337687 0.02952736 0.00365040 -0.06495064
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15 0.00000000 0.00000001 0.00421512 -0.03409514 -0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01912439 -0.08337695 -0.02952720 -0.00365040 -0.06495059
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.05127374 -0.03451222 0.00000008 0.00000000 -0.07979059
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20 0.64211043 -2.02169335 -0.46611812 -0.05762543 -0.34511885
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21 0.00000001 -0.00000002 -0.06654013 0.53822778 0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.64211025 -2.02169309 0.46611975 0.05762545 -0.34511915
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.24367870 -1.62691859 -0.00000031 -0.00000001 -1.90946364
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26 0.41915113 0.88723482 0.00000020 0.00000000 -0.06399111
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27 3.11815324 2.84500131 0.00000084 0.00000001 0.70354617
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28 70.09045105 -77.54484338 -0.00000141 -0.00000001 2.06011403
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29 3.43895907 0.85728609 0.00000008 -0.00000000 -0.36453539
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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 -0.00896484 0.04107515 -0.00000001 -0.00000000 -0.06769944
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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 -1.45602111 0.58067182 0.00000014 0.00000000 0.37812486
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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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|
|
2 0.00000000 0.00000000 0.00000000 -20.00623525 3.94837824
|
|
3 0.00000000 0.00000000 0.00000000 -10.54292890 1.97761212
|
|
4 0.00000000 0.00000000 0.00000000 -0.73724944 -0.16166788
|
|
5 0.69098704 -0.03315038 -0.58812308 0.00000000 0.00000000
|
|
6 0.03896581 0.58812314 -0.03315038 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25553185 -0.10235435
|
|
8 -0.47198058 0.18283424 3.24367421 0.00000000 0.00000000
|
|
9 -0.02661570 -3.24367436 0.18283423 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.96856463 0.69226786
|
|
11 0.11236018 0.04132359 0.73312445 0.00000000 0.00000000
|
|
12 0.00633616 -0.73312451 0.04132359 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85579317 0.37487574
|
|
14 0.00000000 0.00000000 0.00000000 0.01182214 -1.77871941
|
|
15 0.00000000 0.00000000 0.00000000 0.00000003 -0.00000001
|
|
16 -0.61309699 0.05778161 1.02510736 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01182167 -1.77871928
|
|
18 -0.03457347 -1.02510730 0.05778161 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65481090 -1.21412983
|
|
20 0.00000000 0.00000000 0.00000000 0.26606259 -1.38353690
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000000
|
|
22 0.36834420 0.05674928 1.00679265 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26606287 -1.38353694
|
|
24 0.02077149 -1.00679272 0.05674928 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75508465 -0.88317248
|
|
26 0.00000000 0.00000000 0.00000000 4.00993522 -4.86237869
|
|
27 0.00000000 0.00000000 0.00000000 20.00623525 3.94837824
|
|
28 0.00000000 0.00000000 0.00000000 10.54292890 1.97761212
|
|
29 0.00000000 0.00000000 0.00000000 0.73724944 -0.16166788
|
|
30 0.69098704 0.03315038 0.58812308 0.00000000 0.00000000
|
|
31 0.03896581 -0.58812314 0.03315038 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25553185 0.10235435
|
|
33 -0.47198058 -0.18283424 -3.24367421 0.00000000 0.00000000
|
|
34 -0.02661570 3.24367436 -0.18283423 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96856463 -0.69226786
|
|
36 0.11236018 -0.04132359 -0.73312445 0.00000000 0.00000000
|
|
37 0.00633616 0.73312451 -0.04132359 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85579317 -0.37487574
|
|
39 0.00000000 0.00000000 0.00000000 -0.01182214 -1.77871941
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00000001
|
|
41 0.61309699 0.05778161 1.02510736 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01182167 -1.77871928
|
|
43 0.03457347 -1.02510730 0.05778161 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65481090 -1.21412983
|
|
45 0.00000000 0.00000000 0.00000000 -0.26606259 -1.38353690
|
|
46 0.00000000 0.00000000 0.00000000 0.00000002 0.00000000
|
|
47 -0.36834420 0.05674928 1.00679265 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26606287 -1.38353694
|
|
49 -0.02077149 -1.00679272 0.05674928 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75508465 -0.88317248
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63214731 -5.79857287 14.46973167
|
|
2 0.00000000 0.00000000 -18.67437851 0.14418912 9.69223543
|
|
3 0.00000000 0.00000000 -30.81164045 0.27177395 -4.24594683
|
|
4 0.00000000 0.00000000 0.36024775 -0.03387609 0.64656784
|
|
5 0.06344800 1.12670532 0.00000000 0.00000000 0.00000000
|
|
6 -1.12670529 0.06344800 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.38457792 -0.17466580 3.00859811
|
|
8 -0.00746915 -0.13263672 0.00000000 0.00000000 0.00000000
|
|
9 0.13263676 -0.00746915 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.11024528 1.07281708 6.06115727
|
|
11 -0.02697434 -0.47900840 0.00000000 0.00000000 0.00000000
|
|
12 0.47900845 -0.02697433 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.90473695 0.01227647 -0.23062105
|
|
14 0.00000000 0.00000000 1.77357365 -0.44446057 0.83560218
|
|
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
|
|
16 0.07237023 1.28514574 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77357332 -0.44446053 0.83560217
|
|
18 -1.28514579 0.07237023 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.64903328 1.25392750 3.60051641
|
|
20 0.00000000 0.00000000 3.24138656 -0.16899509 1.00134222
|
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
|
22 -0.01791509 -0.31813491 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.24138670 -0.16899511 1.00134222
|
|
24 0.31813495 -0.01791509 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35432621 0.12067969 1.84524964
|
|
26 0.00000000 0.00000000 -2.63214731 -5.79857287 -14.46973167
|
|
27 0.00000000 0.00000000 18.67437851 0.14418912 -9.69223543
|
|
28 0.00000000 0.00000000 30.81164045 0.27177395 4.24594683
|
|
29 0.00000000 0.00000000 -0.36024775 -0.03387609 -0.64656784
|
|
30 -0.06344800 -1.12670532 0.00000000 0.00000000 0.00000000
|
|
31 1.12670529 -0.06344800 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.38457792 0.17466580 3.00859811
|
|
33 0.00746915 0.13263672 0.00000000 0.00000000 0.00000000
|
|
34 -0.13263676 0.00746915 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.11024528 -1.07281708 6.06115727
|
|
36 0.02697434 0.47900840 0.00000000 0.00000000 0.00000000
|
|
37 -0.47900845 0.02697433 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.90473695 -0.01227647 -0.23062105
|
|
39 0.00000000 0.00000000 -1.77357365 -0.44446057 -0.83560218
|
|
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
|
|
41 0.07237023 1.28514574 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77357332 -0.44446053 -0.83560217
|
|
43 -1.28514579 0.07237023 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.64903328 1.25392750 -3.60051641
|
|
45 0.00000000 0.00000000 -3.24138656 -0.16899509 -1.00134222
|
|
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
|
|
47 -0.01791509 -0.31813491 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.24138670 -0.16899511 -1.00134222
|
|
49 0.31813495 -0.01791509 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35432621 0.12067969 -1.84524964
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.44386593
|
|
2 -0.02814323
|
|
3 -0.01012613
|
|
4 0.05868925
|
|
5 0.07469699
|
|
6 0.07469723
|
|
7 0.16537338
|
|
8 0.19988049
|
|
9 0.19988061
|
|
10 0.22196977
|
|
11 0.27771356
|
|
12 0.39051184
|
|
13 0.59400519
|
|
14 0.59400523
|
|
15 0.64214495
|
|
16 0.66854493
|
|
17 0.66854540
|
|
18 0.70897681
|
|
19 0.70897695
|
|
20 0.78712869
|
|
21 0.85469058
|
|
22 0.87531777
|
|
23 0.87531787
|
|
24 0.88579773
|
|
25 0.88579785
|
|
26 1.04797431
|
|
27 1.53617619
|
|
28 1.66190283
|
|
29 1.66190326
|
|
30 2.05449521
|
|
31 2.54575339
|
|
32 2.70939641
|
|
33 3.16252802
|
|
34 3.16252862
|
|
35 3.19395059
|
|
36 3.19395183
|
|
37 3.82880478
|
|
38 3.99215285
|
|
39 3.99215502
|
|
40 4.00131976
|
|
41 4.00132020
|
|
42 4.08936808
|
|
43 4.08936850
|
|
44 4.72905845
|
|
45 5.11121749
|
|
46 5.30645040
|
|
47 5.30645129
|
|
48 5.31813867
|
|
49 5.54890954
|
|
50 9.45521098
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0374641329 au
|
|
GIC Ensemble energy: -0.9655322033 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1710475390 au
|
|
Kinetic energy state 2: 0.3517955640 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6870562617 au
|
|
Potential energy state 2: -1.1947146170 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3390814012 au
|
|
Hartree energy state 2: 0.4022862150 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5735317145 au
|
|
Exchange energy state 2: -0.0396458967 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0949439213 au
|
|
Correlation energy state 2: -0.0404439046 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: -1.1311172431 au
|
|
Individual energy state 2: 0.1935630750 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.3246803180 au
|
|
|
|
x energy contribution : 0.5338858178 au
|
|
c energy contribution : 0.0545000168 au
|
|
xc energy contribution : 0.5883858345 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 36.0463874871 eV
|
|
|
|
x energy contribution : 14.5277730786 eV
|
|
c energy contribution : 1.4830209940 eV
|
|
xc energy contribution : 16.0107940726 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 = 37.678 seconds
|
|
|