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 0.62500000
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2 0.37500000
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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 0.033283 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 0.845814 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.451 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 | 14.3144313000 | -0.7550928277 | -0.1002944746 | 0.131711 | 2.000011 |
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| 2 | -0.8458670938 | -0.4297874126 | -0.0755205361 | 0.046473 | 2.000000 |
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| 3 | -0.8631239791 | -0.4854049336 | -0.0814101390 | 0.010195 | 2.000000 |
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| 4 | -0.8637689264 | -0.4949248542 | -0.0824640323 | 0.000746 | 2.000000 |
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| 5 | -0.8637750342 | -0.4960489561 | -0.0825856152 | 0.000011 | 2.000000 |
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| 6 | -0.8637750424 | -0.4960805138 | -0.0825898948 | 0.000007 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.9847185887 au
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Kinetic energy: 1.0711374514 au
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Potential energy: -3.0558560401 au
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-------------------------------------------------
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Two-electron energy: 0.4066578320 au
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Coulomb energy: 0.9853282405 au
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Exchange energy: -0.4960805138 au
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Correlation energy: -0.0825898948 au
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-------------------------------------------------
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Electronic energy: -1.5780607567 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8637750424 au
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-------------------------------------------------
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KS HOMO energy: -15.569244 eV
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KS LUMO energy: -2.020533 eV
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KS HOMO-LUMO gap: 13.548711 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 -0.91255808 -0.41767801 -0.20159956 -0.26655680 0.00000000
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2 -0.29121281 -0.19802474 -0.05473730 0.33510148 0.00000000
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3 -0.08736053 1.47057938 -0.21640069 2.08693552 0.00000000
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4 0.00096347 -1.55706256 0.58613195 5.43246955 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01950707
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111085
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7 -0.01591466 0.01330219 -0.00644681 0.01031598 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.04520597
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00257430
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10 -0.02328454 0.08242358 -0.02476470 0.19491785 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48182890
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02743827
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13 -0.00369450 0.62278960 -0.19844573 0.98561420 0.00000000
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14 -0.00053886 -0.00003776 0.00620963 0.00602932 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 -0.00346288
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17 -0.00053887 -0.00003778 0.00620965 0.00602931 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019720
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19 -0.00335786 0.00599110 0.00498420 0.01688418 0.00000000
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20 -0.00037740 -0.00859888 0.05372286 0.08177188 0.00000000
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21 -0.00000001 -0.00000003 0.00000001 -0.00000002 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.01186416
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23 -0.00037731 -0.00859840 0.05372271 0.08177211 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00067562
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25 -0.00627902 0.01225156 0.02301262 0.16867208 0.00000000
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26 -0.91255808 0.41767801 -0.20159956 0.26655680 0.00000000
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27 -0.29121281 0.19802474 -0.05473730 -0.33510148 0.00000000
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28 -0.08736053 -1.47057938 -0.21640069 -2.08693552 0.00000000
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29 0.00096347 1.55706256 0.58613195 -5.43246955 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01950707
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111085
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32 0.01591466 0.01330219 0.00644681 0.01031598 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.04520597
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00257430
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35 0.02328454 0.08242358 0.02476470 0.19491785 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48182890
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02743827
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38 0.00369450 0.62278960 0.19844573 0.98561420 0.00000000
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39 -0.00053886 0.00003776 0.00620963 -0.00602932 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 0.00346288
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42 -0.00053887 0.00003778 0.00620965 -0.00602931 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00019720
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44 -0.00335786 -0.00599110 0.00498420 -0.01688418 0.00000000
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45 -0.00037740 0.00859888 0.05372286 -0.08177188 0.00000000
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46 -0.00000001 0.00000003 0.00000001 0.00000002 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.01186416
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48 -0.00037731 0.00859840 0.05372271 -0.08177211 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00067562
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50 -0.00627902 -0.01225156 0.02301262 -0.16867208 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.49923851 0.00000000 0.00000000 0.58878842
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2 0.00000000 -0.23653714 0.00000000 0.00000000 0.94769875
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3 0.00000000 1.97041516 0.00000000 0.00000000 -1.56254924
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4 0.00000000 -0.73331715 0.00000000 0.00000000 0.21937231
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5 -0.00111085 0.00000000 -0.01091206 0.00062225 0.00000000
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6 0.01950709 0.00000000 -0.00062225 -0.01091208 0.00000000
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7 0.00000000 0.00096874 0.00000000 0.00000000 0.00629356
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8 -0.00257430 0.00000000 0.31674153 -0.01806187 0.00000000
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9 0.04520596 0.00000000 0.01806185 0.31674193 0.00000000
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10 0.00000000 -0.16297978 0.00000000 0.00000000 -0.06931365
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11 -0.02743827 0.00000000 2.89679147 -0.16518648 0.00000000
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12 0.48182890 0.00000000 0.16518643 2.89679235 0.00000000
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13 0.00000000 -1.32547818 0.00000000 0.00000000 -1.99035297
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14 0.00000000 -0.02956476 0.00000000 0.00000000 0.04279133
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15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00019720 0.00000000 -0.00066967 0.00003819 0.00000000
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17 0.00000000 -0.02956474 0.00000000 0.00000000 0.04279128
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18 0.00346289 0.00000000 -0.00003819 -0.00066967 0.00000000
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19 0.00000000 -0.03677603 0.00000000 0.00000000 0.05822786
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20 0.00000000 -0.22197709 0.00000000 0.00000000 0.50463654
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21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000003
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22 0.00067562 0.00000000 0.31720215 -0.01808814 0.00000000
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23 0.00000000 -0.22197730 0.00000000 0.00000000 0.50463695
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24 -0.01186416 0.00000000 0.01808811 0.31720261 0.00000000
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25 0.00000000 -0.52073918 0.00000000 0.00000000 0.20937280
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26 0.00000000 -0.49923851 0.00000000 0.00000000 0.58878842
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27 0.00000000 -0.23653714 0.00000000 0.00000000 0.94769875
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28 0.00000000 1.97041516 0.00000000 0.00000000 -1.56254924
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29 0.00000000 -0.73331715 0.00000000 0.00000000 0.21937231
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30 -0.00111085 0.00000000 0.01091206 -0.00062225 0.00000000
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31 0.01950709 0.00000000 0.00062225 0.01091208 0.00000000
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32 0.00000000 -0.00096874 0.00000000 0.00000000 -0.00629356
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33 -0.00257430 0.00000000 -0.31674153 0.01806187 0.00000000
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34 0.04520596 0.00000000 -0.01806185 -0.31674193 0.00000000
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35 0.00000000 0.16297978 0.00000000 0.00000000 0.06931365
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36 -0.02743827 0.00000000 -2.89679147 0.16518648 0.00000000
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37 0.48182890 0.00000000 -0.16518643 -2.89679235 0.00000000
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38 0.00000000 1.32547818 0.00000000 0.00000000 1.99035297
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39 0.00000000 -0.02956476 0.00000000 0.00000000 0.04279133
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40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00019720 0.00000000 -0.00066967 0.00003819 0.00000000
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42 0.00000000 -0.02956474 0.00000000 0.00000000 0.04279128
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43 -0.00346289 0.00000000 -0.00003819 -0.00066967 0.00000000
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44 0.00000000 -0.03677603 0.00000000 0.00000000 0.05822786
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45 0.00000000 -0.22197709 0.00000000 0.00000000 0.50463654
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46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000003
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47 -0.00067562 0.00000000 0.31720215 -0.01808814 0.00000000
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48 0.00000000 -0.22197730 0.00000000 0.00000000 0.50463695
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49 0.01186416 0.00000000 0.01808811 0.31720261 0.00000000
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50 0.00000000 -0.52073918 0.00000000 0.00000000 0.20937280
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11 12 13 14 15
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1 -0.52618205 -0.82292786 0.00000078 0.00000009 0.06620297
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2 -3.14252113 -2.34520411 0.00000056 0.00000006 -0.59161559
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3 -58.74221170 85.04073562 -0.00000548 -0.00000063 -2.18330261
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4 -3.87175659 -0.50836704 0.00000074 0.00000008 0.39084409
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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 -0.00222558 0.04134263 -0.00000006 -0.00000001 -0.06922637
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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 -1.26268031 0.74785308 0.00000019 0.00000002 0.33205361
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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 -14.22934138 17.78514220 -0.00000021 -0.00000002 1.76259380
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14 0.00828309 -0.08061171 -0.02541410 -0.00000460 0.06615704
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15 -0.00000000 -0.00000000 0.00000534 -0.02934574 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00828309 -0.08061167 0.02541451 0.00000464 0.06615699
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04731487 -0.02308235 0.00000024 0.00000003 0.07906411
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20 0.39115073 -1.99441837 0.46809113 0.00008532 0.38208196
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21 -0.00000001 0.00000004 -0.00009828 0.54050292 -0.00000006
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.39115087 -1.99441893 -0.46808750 -0.00008491 0.38208288
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.37174745 -1.50723315 0.00000221 0.00000025 1.87540671
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26 0.52618205 0.82292786 0.00000078 0.00000009 0.06620297
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27 3.14252113 2.34520411 0.00000056 0.00000006 -0.59161559
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28 58.74221170 -85.04073562 -0.00000548 -0.00000063 -2.18330261
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29 3.87175659 0.50836704 0.00000074 0.00000008 0.39084409
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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 -0.00222558 0.04134263 0.00000006 0.00000001 0.06922637
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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 -1.26268031 0.74785308 -0.00000019 -0.00000002 -0.33205361
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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5 0.03932944 -0.60604736 0.03450147 0.00000000 0.00000000
|
|
6 -0.69175765 -0.03450147 -0.60604739 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27535293 -0.09748986
|
|
8 -0.02703353 3.27431469 -0.18640240 0.00000000 0.00000000
|
|
9 0.47548730 0.18640239 3.27431479 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98149802 0.66569756
|
|
11 0.00647316 0.75221062 -0.04282235 0.00000000 0.00000000
|
|
12 -0.11385517 0.04282235 0.75221063 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87129183 0.38480436
|
|
14 0.00000000 0.00000000 0.00000000 0.00632870 -1.77120480
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 -0.03484412 1.00559004 -0.05724691 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00632872 -1.77120481
|
|
18 0.61286630 0.05724691 1.00559001 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.63991727 -1.26773548
|
|
20 0.00000000 0.00000000 0.00000000 0.25839666 -1.39878441
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 0.02114881 1.02398405 -0.05829406 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25839663 -1.39878440
|
|
24 -0.37198216 0.05829405 1.02398408 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.77079722 -0.89591921
|
|
26 0.00000000 0.00000000 0.00000000 3.97108246 -4.77092842
|
|
27 0.00000000 0.00000000 0.00000000 20.03381112 3.97271006
|
|
28 0.00000000 0.00000000 0.00000000 10.57937113 2.00097798
|
|
29 0.00000000 0.00000000 0.00000000 0.74646163 -0.16328838
|
|
30 0.03932944 0.60604736 -0.03450147 0.00000000 0.00000000
|
|
31 -0.69175765 0.03450147 0.60604739 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27535293 0.09748986
|
|
33 -0.02703353 -3.27431469 0.18640240 0.00000000 0.00000000
|
|
34 0.47548730 -0.18640239 -3.27431479 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98149802 -0.66569756
|
|
36 0.00647316 -0.75221062 0.04282235 0.00000000 0.00000000
|
|
37 -0.11385517 -0.04282235 -0.75221063 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87129183 -0.38480436
|
|
39 0.00000000 0.00000000 0.00000000 -0.00632870 -1.77120480
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.03484412 1.00559004 -0.05724691 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00632872 -1.77120481
|
|
43 -0.61286630 0.05724691 1.00559001 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63991727 -1.26773548
|
|
45 0.00000000 0.00000000 0.00000000 -0.25839666 -1.39878441
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 -0.02114881 1.02398405 -0.05829406 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25839663 -1.39878440
|
|
49 0.37198216 0.05829405 1.02398408 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.77079722 -0.89591921
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.59844651 -5.94825038 14.50142086
|
|
2 0.00000000 0.00000000 -19.09891198 0.25258796 9.67854633
|
|
3 0.00000000 0.00000000 -31.40346561 0.32985870 -4.39843264
|
|
4 0.00000000 0.00000000 0.35897394 -0.03855868 0.65338779
|
|
5 -1.11774732 0.06316926 0.00000000 0.00000000 0.00000000
|
|
6 -0.06316926 -1.11774731 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.41173053 -0.19198050 3.00502957
|
|
8 0.10177642 -0.00575187 0.00000000 0.00000000 0.00000000
|
|
9 0.00575187 0.10177640 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.31159038 1.11749038 6.06760188
|
|
11 0.47832710 -0.02703256 0.00000000 0.00000000 0.00000000
|
|
12 0.02703256 0.47832710 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.02764101 0.02869759 -0.25547338
|
|
14 0.00000000 0.00000000 1.77732484 -0.50158767 0.84691885
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 -1.30050626 0.07349785 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77732486 -0.50158767 0.84691885
|
|
18 -0.07349785 -1.30050628 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61333809 1.22143424 3.61410921
|
|
20 0.00000000 0.00000000 3.28738715 -0.21150258 1.02100786
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.31198769 -0.01763192 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.28738711 -0.21150258 1.02100786
|
|
24 0.01763192 0.31198770 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35195620 0.10610489 1.86293284
|
|
26 0.00000000 0.00000000 -2.59844651 -5.94825038 -14.50142086
|
|
27 0.00000000 0.00000000 19.09891198 0.25258796 -9.67854633
|
|
28 0.00000000 0.00000000 31.40346561 0.32985870 4.39843264
|
|
29 0.00000000 0.00000000 -0.35897394 -0.03855868 -0.65338779
|
|
30 1.11774732 -0.06316926 0.00000000 0.00000000 0.00000000
|
|
31 0.06316926 1.11774731 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.41173053 0.19198050 3.00502957
|
|
33 -0.10177642 0.00575187 0.00000000 0.00000000 0.00000000
|
|
34 -0.00575187 -0.10177640 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.31159038 -1.11749038 6.06760188
|
|
36 -0.47832710 0.02703256 0.00000000 0.00000000 0.00000000
|
|
37 -0.02703256 -0.47832710 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.02764101 -0.02869759 -0.25547338
|
|
39 0.00000000 0.00000000 -1.77732484 -0.50158767 -0.84691885
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.30050626 0.07349785 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77732486 -0.50158767 -0.84691885
|
|
43 -0.07349785 -1.30050628 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61333809 1.22143424 -3.61410921
|
|
45 0.00000000 0.00000000 -3.28738715 -0.21150258 -1.02100786
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
|
|
47 0.31198769 -0.01763192 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.28738711 -0.21150258 -1.02100786
|
|
49 0.01763192 0.31198770 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35195620 0.10610489 -1.86293284
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.57215917
|
|
2 -0.07425323
|
|
3 -0.02910130
|
|
4 0.03116008
|
|
5 0.03459142
|
|
6 0.03459171
|
|
7 0.13278522
|
|
8 0.16920707
|
|
9 0.16920724
|
|
10 0.19608832
|
|
11 0.23973460
|
|
12 0.35347817
|
|
13 0.54852858
|
|
14 0.54852978
|
|
15 0.58806250
|
|
16 0.59166370
|
|
17 0.59166386
|
|
18 0.66043431
|
|
19 0.66043456
|
|
20 0.73731360
|
|
21 0.79577793
|
|
22 0.82888837
|
|
23 0.82888960
|
|
24 0.83936262
|
|
25 0.83936292
|
|
26 0.99494811
|
|
27 1.45798389
|
|
28 1.58872712
|
|
29 1.58872730
|
|
30 1.98563301
|
|
31 2.45732792
|
|
32 2.61833995
|
|
33 3.02635619
|
|
34 3.02635628
|
|
35 3.08271708
|
|
36 3.08271864
|
|
37 3.70848383
|
|
38 3.88756382
|
|
39 3.88756599
|
|
40 3.89366449
|
|
41 3.89366457
|
|
42 3.99033836
|
|
43 3.99033850
|
|
44 4.62441452
|
|
45 5.01146484
|
|
46 5.18116897
|
|
47 5.18116902
|
|
48 5.20707172
|
|
49 5.42202616
|
|
50 9.32896572
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8637750424 au
|
|
GIC Ensemble energy: -0.7434537634 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3118462526 au
|
|
Kinetic energy state 2: 0.6699561160 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8588424636 au
|
|
Potential energy state 2: -1.7175453341 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4227913351 au
|
|
Hartree energy state 2: 0.5770798271 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6592661512 au
|
|
Exchange energy state 2: -0.2241044514 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0958104905 au
|
|
Correlation energy state 2: -0.0605555686 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0527009517 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0527009517 au
|
|
|
|
x ensemble derivative state 2: -0.0878349195 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.0878349195 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1122948516 au
|
|
Individual energy state 2: -0.1287186163 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9835762354 au
|
|
|
|
x energy contribution : 0.4351616998 au
|
|
c energy contribution : 0.0352549219 au
|
|
xc energy contribution : 0.4704166217 au
|
|
|
|
x ensemble derivative : -0.1405358712 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1405358712 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 26.7644726203 eV
|
|
|
|
x energy contribution : 11.8413529944 eV
|
|
c energy contribution : 0.9593352888 eV
|
|
xc energy contribution : 12.8006882832 eV
|
|
|
|
x ensemble derivative : -3.8241758399 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -3.8241758399 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 43.635 seconds
|
|
|