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 0.65000000
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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 0.014598 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 0.872564 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.416 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: 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 | 14.5092234564 | -0.7561705297 | -0.1005041533 | 0.123108 | 2.000012 |
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| 2 | -0.8694403217 | -0.4374974893 | -0.0764693253 | 0.045895 | 2.000000 |
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| 3 | -0.8841910396 | -0.4863168577 | -0.0816448665 | 0.011141 | 2.000000 |
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| 4 | -0.8849746097 | -0.4974646259 | -0.0828771686 | 0.000650 | 2.000000 |
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| 5 | -0.8849791805 | -0.4983829038 | -0.0829802226 | 0.000017 | 2.000000 |
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| 6 | -0.8849791871 | -0.4983911791 | -0.0829820981 | 0.000004 | 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: -2.0162422208 au
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Kinetic energy: 1.0699996664 au
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Potential energy: -3.0862418872 au
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-------------------------------------------------
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Two-electron energy: 0.4169773194 au
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Coulomb energy: 0.9983505965 au
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Exchange energy: -0.4983911791 au
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Correlation energy: -0.0829820981 au
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-------------------------------------------------
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Electronic energy: -1.5992649014 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8849791871 au
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-------------------------------------------------
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KS HOMO energy: -15.292210 eV
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KS LUMO energy: -1.915024 eV
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KS HOMO-LUMO gap: 13.377187 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 -0.90639437 -0.40477179 0.19681136 0.26649929 0.00000000
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2 -0.29088686 -0.19125299 0.05139590 -0.35592200 0.00000000
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3 -0.08903319 1.54534886 0.23450205 -2.26221906 0.00000000
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4 0.00076089 -1.65942466 -0.59255852 -5.42648768 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01945682
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00110592
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7 -0.01553546 0.01289735 0.00632445 -0.01038624 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.04250913
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00241620
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10 -0.02282556 0.08098259 0.02360414 -0.20141999 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.48346067
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02747967
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13 -0.00344106 0.63443589 0.19362764 -1.04283608 0.00000000
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14 -0.00050167 -0.00005769 -0.00649106 -0.00625871 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 0.00337286
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17 -0.00050168 -0.00005771 -0.00649106 -0.00625870 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00019171
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19 -0.00320272 0.00564100 -0.00543660 -0.01722200 0.00000000
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20 -0.00077759 -0.00982228 -0.05606512 -0.08451252 0.00000000
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21 -0.00000000 -0.00000002 -0.00000000 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01123653
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23 -0.00077754 -0.00982205 -0.05606505 -0.08451264 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00063868
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25 -0.00638035 0.01119049 -0.02625499 -0.17483782 0.00000000
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26 -0.90639437 0.40477179 0.19681136 -0.26649929 0.00000000
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27 -0.29088686 0.19125299 0.05139590 0.35592200 0.00000000
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28 -0.08903319 -1.54534886 0.23450205 2.26221906 0.00000000
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29 0.00076089 1.65942466 -0.59255852 5.42648768 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01945682
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00110592
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32 0.01553546 0.01289735 -0.00632445 -0.01038624 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.04250913
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00241620
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35 0.02282556 0.08098259 -0.02360414 -0.20141999 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.48346067
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02747967
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38 0.00344106 0.63443589 -0.19362764 -1.04283608 0.00000000
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39 -0.00050167 0.00005769 -0.00649106 0.00625871 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 -0.00337286
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42 -0.00050168 0.00005771 -0.00649106 0.00625870 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019171
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44 -0.00320272 -0.00564100 -0.00543660 0.01722200 0.00000000
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45 -0.00077759 0.00982228 -0.05606512 0.08451252 0.00000000
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46 -0.00000000 0.00000002 -0.00000000 -0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.01123653
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48 -0.00077754 0.00982205 -0.05606505 0.08451264 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00063868
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50 -0.00638035 -0.01119049 -0.02625499 0.17483782 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.49961238 0.00000000 0.00000000 0.59184006
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2 0.00000000 -0.23354617 0.00000000 0.00000000 0.95235752
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3 0.00000000 1.97189290 0.00000000 0.00000000 -1.57680468
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4 0.00000000 -0.72887162 0.00000000 0.00000000 0.22145363
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5 -0.00110592 0.00000000 -0.01112086 -0.00063246 0.00000000
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6 0.01945684 0.00000000 -0.00063246 0.01112087 0.00000000
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7 0.00000000 0.00126455 0.00000000 0.00000000 0.00627859
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8 -0.00241620 0.00000000 0.31873134 0.01812672 0.00000000
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9 0.04250912 0.00000000 0.01812671 -0.31873153 0.00000000
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10 0.00000000 -0.16385001 0.00000000 0.00000000 -0.06907997
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11 -0.02747967 0.00000000 2.90366813 0.16513578 0.00000000
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12 0.48346067 0.00000000 0.16513575 -2.90366858 0.00000000
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13 0.00000000 -1.34019829 0.00000000 0.00000000 -1.98767474
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14 0.00000000 -0.02968835 0.00000000 0.00000000 0.04318118
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15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00019171 0.00000000 -0.00063884 -0.00003633 0.00000000
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17 0.00000000 -0.02968834 0.00000000 0.00000000 0.04318116
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18 0.00337286 0.00000000 -0.00003633 0.00063884 0.00000000
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19 0.00000000 -0.03676431 0.00000000 0.00000000 0.05853710
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20 0.00000000 -0.22198251 0.00000000 0.00000000 0.50858306
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21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
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22 0.00063868 0.00000000 0.32045564 0.01822478 0.00000000
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23 0.00000000 -0.22198261 0.00000000 0.00000000 0.50858325
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24 -0.01123652 0.00000000 0.01822477 -0.32045587 0.00000000
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25 0.00000000 -0.52587818 0.00000000 0.00000000 0.21199125
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26 0.00000000 -0.49961238 0.00000000 0.00000000 0.59184006
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27 0.00000000 -0.23354617 0.00000000 0.00000000 0.95235752
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28 0.00000000 1.97189290 0.00000000 0.00000000 -1.57680468
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29 0.00000000 -0.72887162 0.00000000 0.00000000 0.22145363
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30 -0.00110592 0.00000000 0.01112086 0.00063246 0.00000000
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31 0.01945684 0.00000000 0.00063246 -0.01112087 0.00000000
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32 0.00000000 -0.00126455 0.00000000 0.00000000 -0.00627859
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33 -0.00241620 0.00000000 -0.31873134 -0.01812672 0.00000000
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34 0.04250912 0.00000000 -0.01812671 0.31873153 0.00000000
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35 0.00000000 0.16385001 0.00000000 0.00000000 0.06907997
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36 -0.02747967 0.00000000 -2.90366813 -0.16513578 0.00000000
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37 0.48346067 0.00000000 -0.16513575 2.90366858 0.00000000
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38 0.00000000 1.34019829 0.00000000 0.00000000 1.98767474
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39 0.00000000 -0.02968835 0.00000000 0.00000000 0.04318118
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40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00019171 0.00000000 -0.00063884 -0.00003633 0.00000000
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42 0.00000000 -0.02968834 0.00000000 0.00000000 0.04318116
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43 -0.00337286 0.00000000 -0.00003633 0.00063884 0.00000000
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44 0.00000000 -0.03676431 0.00000000 0.00000000 0.05853710
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45 0.00000000 -0.22198251 0.00000000 0.00000000 0.50858306
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46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
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47 -0.00063868 0.00000000 0.32045564 0.01822478 0.00000000
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48 0.00000000 -0.22198261 0.00000000 0.00000000 0.50858325
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49 0.01123652 0.00000000 0.01822477 -0.32045587 0.00000000
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50 0.00000000 -0.52587818 0.00000000 0.00000000 0.21199125
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11 12 13 14 15
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1 -0.51845706 0.82888246 0.00000037 0.00000004 -0.06619284
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2 -3.14361702 2.38239869 0.00000024 0.00000003 0.60163203
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3 -59.69228058 -84.51138631 -0.00000280 -0.00000032 2.17266465
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4 -3.83917951 0.53833114 0.00000039 0.00000004 -0.38866300
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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 -0.00271471 -0.04140515 -0.00000003 -0.00000000 0.06911803
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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 -1.27838081 -0.73703311 0.00000011 0.00000001 -0.33635600
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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 -14.42781501 -17.65200554 0.00000004 0.00000000 -1.76539069
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14 0.00908670 0.08094148 -0.02575835 0.00003317 -0.06602470
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15 0.00000000 0.00000000 -0.00003828 -0.02974318 -0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00908669 0.08094147 0.02575855 -0.00003314 -0.06602467
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04768233 0.02392394 0.00000012 0.00000001 -0.07913132
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20 0.41030930 1.99869199 0.46821596 -0.00060254 -0.37868404
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21 -0.00000001 -0.00000002 0.00069587 0.54064813 0.00000003
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.41030938 1.99869222 -0.46821415 0.00060274 -0.37868456
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.36286276 1.51730160 0.00000120 0.00000014 -1.87888950
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26 0.51845706 -0.82888246 0.00000037 0.00000004 -0.06619284
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27 3.14361702 -2.38239869 0.00000024 0.00000003 0.60163203
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28 59.69228058 84.51138631 -0.00000280 -0.00000032 2.17266464
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29 3.83917951 -0.53833114 0.00000039 0.00000004 -0.38866300
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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 -0.00271471 -0.04140515 0.00000003 0.00000000 -0.06911803
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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 -1.27838081 -0.73703311 -0.00000011 -0.00000001 0.33635600
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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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3 0.00000000 0.00000000 0.00000000 -10.57892230 1.99923323
|
|
4 0.00000000 0.00000000 0.00000000 -0.74566677 -0.16317292
|
|
5 -0.04402398 -0.60447405 -0.03587068 0.00000000 0.00000000
|
|
6 0.69141130 -0.03587068 0.60447407 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27364093 -0.09792011
|
|
8 0.03024341 3.27122553 0.19412094 0.00000000 0.00000000
|
|
9 -0.47498292 0.19412094 -3.27122560 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98105757 0.66810584
|
|
11 -0.00723842 0.75044928 0.04453313 0.00000000 0.00000000
|
|
12 0.11368187 0.04453313 -0.75044930 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87046683 0.38400270
|
|
14 0.00000000 0.00000000 0.00000000 0.00700414 -1.77200653
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 0.03900793 1.00708023 0.05976211 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00700410 -1.77200652
|
|
18 -0.61263255 0.05976212 -1.00708022 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64109453 -1.26314912
|
|
20 0.00000000 0.00000000 0.00000000 0.25937084 -1.39764553
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 -0.02365629 1.02234395 0.06066790 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25937086 -1.39764553
|
|
24 0.37152994 0.06066790 -1.02234397 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76926564 -0.89491322
|
|
26 0.00000000 0.00000000 0.00000000 3.97401600 -4.77978576
|
|
27 0.00000000 0.00000000 0.00000000 20.03328796 3.97095541
|
|
28 0.00000000 0.00000000 0.00000000 10.57892230 1.99923323
|
|
29 0.00000000 0.00000000 0.00000000 0.74566677 -0.16317292
|
|
30 -0.04402398 0.60447405 0.03587068 0.00000000 0.00000000
|
|
31 0.69141130 0.03587068 -0.60447407 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27364093 0.09792011
|
|
33 0.03024341 -3.27122553 -0.19412094 0.00000000 0.00000000
|
|
34 -0.47498292 -0.19412094 3.27122560 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98105757 -0.66810584
|
|
36 -0.00723842 -0.75044928 -0.04453313 0.00000000 0.00000000
|
|
37 0.11368187 -0.04453313 0.75044930 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87046683 -0.38400270
|
|
39 0.00000000 0.00000000 0.00000000 -0.00700414 -1.77200653
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
41 -0.03900793 1.00708023 0.05976211 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00700410 -1.77200652
|
|
43 0.61263255 0.05976212 -1.00708022 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64109453 -1.26314912
|
|
45 0.00000000 0.00000000 0.00000000 -0.25937084 -1.39764553
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.02365629 1.02234395 0.06066790 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25937086 -1.39764553
|
|
49 -0.37152994 0.06066790 -1.02234397 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76926564 -0.89491322
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.60195931 -5.93497451 14.49882209
|
|
2 0.00000000 0.00000000 -19.06187801 0.24287260 9.67942406
|
|
3 0.00000000 0.00000000 -31.35349617 0.32465262 -4.38587859
|
|
4 0.00000000 0.00000000 0.35916949 -0.03813980 0.65282525
|
|
5 0.06313444 -1.11851057 0.00000000 0.00000000 0.00000000
|
|
6 -1.11851057 -0.06313444 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40949806 -0.19049974 3.00533590
|
|
8 -0.00589517 0.10444069 0.00000000 0.00000000 0.00000000
|
|
9 0.10444069 0.00589517 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.29389202 1.11361809 6.06693649
|
|
11 -0.02700373 0.47840697 0.00000000 0.00000000 0.00000000
|
|
12 0.47840697 0.02700373 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.01718377 0.02723872 -0.25343918
|
|
14 0.00000000 0.00000000 1.77704517 -0.49654410 0.84596499
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.07333573 -1.29923996 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77704516 -0.49654410 0.84596499
|
|
18 -1.29923997 -0.07333573 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61654760 1.22443163 3.61297148
|
|
20 0.00000000 0.00000000 3.28359778 -0.20769943 1.01937816
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01764102 0.31253412 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.28359777 -0.20769943 1.01937816
|
|
24 0.31253412 0.01764102 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35236848 0.10744952 1.86142947
|
|
26 0.00000000 0.00000000 -2.60195931 -5.93497451 -14.49882209
|
|
27 0.00000000 0.00000000 19.06187801 0.24287260 -9.67942406
|
|
28 0.00000000 0.00000000 31.35349617 0.32465262 4.38587859
|
|
29 0.00000000 0.00000000 -0.35916949 -0.03813980 -0.65282525
|
|
30 -0.06313444 1.11851057 0.00000000 0.00000000 0.00000000
|
|
31 1.11851057 0.06313444 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40949806 0.19049974 3.00533590
|
|
33 0.00589517 -0.10444069 0.00000000 0.00000000 0.00000000
|
|
34 -0.10444069 -0.00589517 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.29389202 -1.11361809 6.06693649
|
|
36 0.02700373 -0.47840697 0.00000000 0.00000000 0.00000000
|
|
37 -0.47840697 -0.02700373 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.01718377 -0.02723872 -0.25343918
|
|
39 0.00000000 0.00000000 -1.77704517 -0.49654410 -0.84596499
|
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
41 0.07333573 -1.29923996 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77704516 -0.49654410 -0.84596499
|
|
43 -1.29923997 -0.07333573 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61654760 1.22443163 -3.61297148
|
|
45 0.00000000 0.00000000 -3.28359778 -0.20769943 -1.01937816
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 -0.01764102 0.31253412 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.28359777 -0.20769943 -1.01937816
|
|
49 0.31253412 0.01764102 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35236848 0.10744952 -1.86142947
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.56197837
|
|
2 -0.07037582
|
|
3 -0.02799746
|
|
4 0.03244085
|
|
5 0.03748209
|
|
6 0.03748223
|
|
7 0.13467583
|
|
8 0.17108578
|
|
9 0.17108586
|
|
10 0.19764803
|
|
11 0.24200802
|
|
12 0.35573912
|
|
13 0.55174608
|
|
14 0.55174689
|
|
15 0.59175901
|
|
16 0.59724626
|
|
17 0.59724631
|
|
18 0.66391829
|
|
19 0.66391841
|
|
20 0.74079046
|
|
21 0.79977741
|
|
22 0.83234152
|
|
23 0.83234244
|
|
24 0.84255095
|
|
25 0.84255111
|
|
26 0.99873791
|
|
27 1.46365364
|
|
28 1.59410048
|
|
29 1.59410054
|
|
30 1.99059457
|
|
31 2.46399456
|
|
32 2.62527122
|
|
33 3.03695962
|
|
34 3.03695963
|
|
35 3.09116045
|
|
36 3.09116194
|
|
37 3.71781555
|
|
38 3.89555073
|
|
39 3.89555294
|
|
40 3.90186306
|
|
41 3.90186308
|
|
42 3.99792384
|
|
43 3.99792387
|
|
44 4.63237184
|
|
45 5.01898610
|
|
46 5.19089656
|
|
47 5.19089666
|
|
48 5.21566785
|
|
49 5.43183065
|
|
50 9.33877811
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8849791871 au
|
|
GIC Ensemble energy: -0.7659332922 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3005219675 au
|
|
Kinetic energy state 2: 0.6418868214 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8456311339 au
|
|
Potential energy state 2: -1.6759475718 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4163152571 au
|
|
Hartree energy state 2: 0.5622616409 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6546542685 au
|
|
Exchange energy state 2: -0.2081882987 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0958279669 au
|
|
Correlation energy state 2: -0.0591254846 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0497691434 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0497691434 au
|
|
|
|
x ensemble derivative state 2: -0.0924284092 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.0924284092 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1152212870 au
|
|
Individual energy state 2: -0.1172555876 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9979656993 au
|
|
|
|
x energy contribution : 0.4464659698 au
|
|
c energy contribution : 0.0367024823 au
|
|
xc energy contribution : 0.4831684521 au
|
|
|
|
x ensemble derivative : -0.1421975526 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1421975526 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 27.1560298788 eV
|
|
|
|
x energy contribution : 12.1489578490 eV
|
|
c energy contribution : 0.9987254140 eV
|
|
xc energy contribution : 13.1476832630 eV
|
|
|
|
x ensemble derivative : -3.8693924953 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -3.8693924953 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 40.296 seconds
|
|
|