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 0.90000000
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2 0.10000000
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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 0.015950 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 0.911855 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.441 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 16.4761748334 | -0.7642193843 | -0.1040047396 | 0.050346 | 2.000018 |
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| 2 | -1.0558434625 | -0.5010324426 | -0.0875282972 | 0.029837 | 2.000000 |
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| 3 | -1.0575764928 | -0.5105620622 | -0.0884789665 | 0.012873 | 2.000000 |
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| 4 | -1.0580403120 | -0.5148560793 | -0.0889860212 | 0.002526 | 2.000000 |
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| 5 | -1.0580573502 | -0.5164433571 | -0.0891498966 | 0.000040 | 2.000000 |
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| 6 | -1.0580573620 | -0.5164326865 | -0.0891502137 | 0.000002 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.3434181594 au
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Kinetic energy: 1.0754987746 au
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Potential energy: -3.4189169340 au
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-------------------------------------------------
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Two-electron energy: 0.5710750830 au
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Coulomb energy: 1.1766579832 au
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Exchange energy: -0.5164326865 au
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Correlation energy: -0.0891502137 au
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-------------------------------------------------
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Electronic energy: -1.7723430763 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0580573620 au
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-------------------------------------------------
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KS HOMO energy: -11.737551 eV
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KS LUMO energy: -0.634911 eV
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KS HOMO-LUMO gap: 11.102640 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 -0.83241066 0.25610518 -0.14243624 -0.25174499 0.00000000
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2 -0.28226054 0.19425860 -0.02289926 0.68858368 0.00000000
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3 -0.11647685 -1.19689589 -0.46474534 5.20900599 0.00000000
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4 -0.00309343 3.18798399 0.67186530 5.02965232 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112045
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01943881
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7 -0.01170899 -0.00778712 -0.00546483 0.01108048 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00054127
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00939061
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10 -0.01416081 -0.03717427 -0.00625298 0.31415676 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02897854
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50275341
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13 -0.00088781 -0.40617123 -0.08698962 1.91970152 0.00000000
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14 -0.00009011 0.00130928 0.01027917 0.00899162 0.00000000
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15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012768
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17 -0.00009022 0.00130932 0.01027914 0.00899156 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221520
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19 -0.00131695 -0.00009084 0.01083454 0.02251894 0.00000000
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20 -0.00477870 0.03610936 0.08271261 0.10489106 0.00000000
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21 0.00000001 -0.00000001 -0.00000000 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020244
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23 -0.00477880 0.03610956 0.08271268 0.10489087 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00351213
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25 -0.00494370 0.02824172 0.07825400 0.25767565 0.00000000
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26 -0.83241066 -0.25610518 -0.14243624 0.25174499 0.00000000
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27 -0.28226054 -0.19425860 -0.02289926 -0.68858368 0.00000000
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28 -0.11647685 1.19689589 -0.46474534 -5.20900599 0.00000000
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29 -0.00309343 -3.18798399 0.67186530 -5.02965232 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112045
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01943881
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32 0.01170899 -0.00778712 0.00546483 0.01108048 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00054127
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00939061
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35 0.01416081 -0.03717427 0.00625298 0.31415676 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02897854
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50275341
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38 0.00088781 -0.40617123 0.08698962 1.91970152 0.00000000
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39 -0.00009011 -0.00130928 0.01027917 -0.00899162 0.00000000
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40 0.00000001 0.00000000 0.00000000 -0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012768
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42 -0.00009022 -0.00130932 0.01027914 -0.00899156 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00221520
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44 -0.00131695 0.00009084 0.01083454 -0.02251894 0.00000000
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45 -0.00477870 -0.03610936 0.08271261 -0.10489106 0.00000000
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46 0.00000001 0.00000001 -0.00000000 -0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00020244
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48 -0.00477880 -0.03610956 0.08271268 -0.10489087 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00351213
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50 -0.00494370 -0.02824172 0.07825400 -0.25767565 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.52185253 0.00000000 0.00000000 0.61291135
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2 0.00000000 -0.21897092 0.00000000 0.00000000 1.00050997
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3 0.00000000 2.01460758 0.00000000 0.00000000 -1.70078803
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4 0.00000000 -0.67116736 0.00000000 0.00000000 0.23144730
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5 0.01943879 0.00000000 -0.00078835 0.01350774 0.00000000
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6 0.00112045 0.00000000 0.01350773 0.00078835 0.00000000
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7 0.00000000 0.00494892 0.00000000 0.00000000 0.00584487
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8 0.00939057 0.00000000 0.01993290 -0.34153471 0.00000000
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9 0.00054127 0.00000000 -0.34153471 -0.01993290 0.00000000
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10 0.00000000 -0.17642212 0.00000000 0.00000000 -0.07110682
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11 0.50275346 0.00000000 0.17359160 -2.97435765 0.00000000
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12 0.02897854 0.00000000 -2.97435751 -0.17359161 0.00000000
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13 0.00000000 -1.45561797 0.00000000 0.00000000 -1.99284894
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14 0.00000000 -0.03185919 0.00000000 0.00000000 0.04716114
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00221520 0.00000000 -0.00000847 0.00014517 0.00000000
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17 0.00000000 -0.03185923 0.00000000 0.00000000 0.04716119
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18 0.00012768 0.00000000 0.00014517 0.00000847 0.00000000
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19 0.00000000 -0.03818044 0.00000000 0.00000000 0.06157237
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20 0.00000000 -0.23328925 0.00000000 0.00000000 0.55353568
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21 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000002
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22 -0.00351228 0.00000000 0.02072023 -0.35502517 0.00000000
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23 0.00000000 -0.23328917 0.00000000 0.00000000 0.55353534
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24 -0.00020245 0.00000000 -0.35502512 -0.02072024 0.00000000
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25 0.00000000 -0.59394820 0.00000000 0.00000000 0.23552997
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26 0.00000000 -0.52185253 0.00000000 0.00000000 0.61291135
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27 0.00000000 -0.21897092 0.00000000 0.00000000 1.00050997
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28 0.00000000 2.01460758 0.00000000 0.00000000 -1.70078803
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29 0.00000000 -0.67116736 0.00000000 0.00000000 0.23144730
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30 0.01943879 0.00000000 0.00078835 -0.01350774 0.00000000
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31 0.00112045 0.00000000 -0.01350773 -0.00078835 0.00000000
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32 0.00000000 -0.00494892 0.00000000 0.00000000 -0.00584487
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33 0.00939057 0.00000000 -0.01993290 0.34153471 0.00000000
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34 0.00054127 0.00000000 0.34153471 0.01993290 0.00000000
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35 0.00000000 0.17642212 0.00000000 0.00000000 0.07110682
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36 0.50275346 0.00000000 -0.17359160 2.97435765 0.00000000
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37 0.02897854 0.00000000 2.97435751 0.17359161 0.00000000
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38 0.00000000 1.45561797 0.00000000 0.00000000 1.99284894
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39 0.00000000 -0.03185919 0.00000000 0.00000000 0.04716114
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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41 -0.00221520 0.00000000 -0.00000847 0.00014517 0.00000000
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42 0.00000000 -0.03185923 0.00000000 0.00000000 0.04716119
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43 -0.00012768 0.00000000 0.00014517 0.00000847 0.00000000
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44 0.00000000 -0.03818044 0.00000000 0.00000000 0.06157237
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45 0.00000000 -0.23328925 0.00000000 0.00000000 0.55353568
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46 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000002
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47 0.00351228 0.00000000 0.02072023 -0.35502517 0.00000000
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48 0.00000000 -0.23328917 0.00000000 0.00000000 0.55353534
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49 0.00020245 0.00000000 -0.35502512 -0.02072024 0.00000000
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50 0.00000000 -0.59394820 0.00000000 0.00000000 0.23552997
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11 12 13 14 15
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1 -0.40881535 -0.89136169 0.00000030 -0.00000000 0.06292793
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2 -3.10960753 -2.89334009 0.00000103 -0.00000001 -0.71290128
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3 -71.00783874 76.79535385 -0.00000171 0.00000001 -2.04835938
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4 -3.39725137 -0.88441586 0.00000009 0.00000000 0.36213940
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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 -0.00959803 0.04090885 0.00000001 -0.00000000 -0.06751078
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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 -1.47116779 0.56217338 -0.00000017 0.00000000 0.38160660
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -16.75980442 15.76366705 -0.00000227 0.00000003 1.79217182
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14 0.02013615 -0.08339924 0.02993023 -0.00372542 0.06475393
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15 0.00000000 0.00000001 0.00430174 0.03456032 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.02013609 -0.08339932 -0.02993004 0.00372542 0.06475387
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.05152737 -0.03560235 0.00000010 -0.00000000 0.07971703
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20 0.66450834 -2.02071520 -0.46621640 0.05803025 0.34130438
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21 0.00000001 -0.00000002 -0.06700757 -0.53834146 -0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.66450813 -2.02071487 0.46621837 -0.05803027 0.34130476
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.23071193 -1.63661112 -0.00000039 0.00000001 1.91148312
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26 0.40881535 0.89136169 0.00000030 -0.00000000 0.06292793
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27 3.10960753 2.89334009 0.00000103 -0.00000001 -0.71290128
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28 71.00783874 -76.79535385 -0.00000171 0.00000001 -2.04835938
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29 3.39725137 0.88441586 0.00000009 0.00000000 0.36213940
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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 -0.00959803 0.04090885 -0.00000001 0.00000000 0.06751078
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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 -1.47116779 0.56217338 0.00000017 -0.00000000 -0.38160660
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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|
2 0.00000000 0.00000000 0.00000000 -20.00121356 3.94607311
|
|
3 0.00000000 0.00000000 0.00000000 -10.53552477 1.97535961
|
|
4 0.00000000 0.00000000 0.00000000 -0.73651815 -0.16150470
|
|
5 0.69086210 -0.03322256 -0.58652231 0.00000000 0.00000000
|
|
6 0.03918823 0.58652237 -0.03322255 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25385781 -0.10266061
|
|
8 -0.47166277 0.18358928 3.24114796 0.00000000 0.00000000
|
|
9 -0.02675444 -3.24114808 0.18358928 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.96649286 0.69396531
|
|
11 0.11222382 0.04143840 0.73156763 0.00000000 0.00000000
|
|
12 0.00636575 -0.73156768 0.04143840 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85372066 0.37391828
|
|
14 0.00000000 0.00000000 0.00000000 0.01194310 -1.77907201
|
|
15 0.00000000 0.00000000 0.00000000 0.00000003 -0.00000001
|
|
16 -0.61312587 0.05816179 1.02680830 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01194263 -1.77907188
|
|
18 -0.03477874 -1.02680823 0.05816180 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65626633 -1.20998180
|
|
20 0.00000000 0.00000000 0.00000000 0.26614998 -1.38204260
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000000
|
|
22 0.36801139 0.05694891 1.00539556 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26615026 -1.38204264
|
|
24 0.02087495 -1.00539561 0.05694891 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75415117 -0.88215507
|
|
26 0.00000000 0.00000000 0.00000000 4.01381248 -4.86757630
|
|
27 0.00000000 0.00000000 0.00000000 20.00121356 3.94607311
|
|
28 0.00000000 0.00000000 0.00000000 10.53552477 1.97535961
|
|
29 0.00000000 0.00000000 0.00000000 0.73651815 -0.16150470
|
|
30 0.69086210 0.03322256 0.58652231 0.00000000 0.00000000
|
|
31 0.03918823 -0.58652237 0.03322255 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25385781 0.10266061
|
|
33 -0.47166277 -0.18358928 -3.24114796 0.00000000 0.00000000
|
|
34 -0.02675444 3.24114808 -0.18358928 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96649286 -0.69396531
|
|
36 0.11222382 -0.04143840 -0.73156763 0.00000000 0.00000000
|
|
37 0.00636575 0.73156768 -0.04143840 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85372066 -0.37391828
|
|
39 0.00000000 0.00000000 0.00000000 -0.01194310 -1.77907201
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00000001
|
|
41 0.61312587 0.05816179 1.02680830 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01194263 -1.77907188
|
|
43 0.03477874 -1.02680823 0.05816180 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65626633 -1.20998180
|
|
45 0.00000000 0.00000000 0.00000000 -0.26614998 -1.38204260
|
|
46 0.00000000 0.00000000 0.00000000 0.00000002 0.00000000
|
|
47 -0.36801139 0.05694891 1.00539556 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26615026 -1.38204264
|
|
49 -0.02087495 -1.00539561 0.05694891 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75415117 -0.88215507
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63417264 -5.78747878 14.46691660
|
|
2 0.00000000 0.00000000 -18.64154913 0.13649901 9.69368173
|
|
3 0.00000000 0.00000000 -30.76424263 0.26758269 -4.23275140
|
|
4 0.00000000 0.00000000 0.36022415 -0.03353776 0.64597149
|
|
5 0.06344808 1.12748149 0.00000000 0.00000000 0.00000000
|
|
6 -1.12748146 0.06344808 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.38225050 -0.17319987 3.00889731
|
|
8 -0.00761001 -0.13523091 0.00000000 0.00000000 0.00000000
|
|
9 0.13523094 -0.00761001 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.09486491 1.06928534 6.06072552
|
|
11 -0.02695924 -0.47906954 0.00000000 0.00000000 0.00000000
|
|
12 0.47906959 -0.02695924 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.89499154 0.01102164 -0.22844860
|
|
14 0.00000000 0.00000000 1.77323700 -0.44026926 0.83465623
|
|
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
|
|
16 0.07224351 1.28377748 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77323668 -0.44026922 0.83465622
|
|
18 -1.28377753 0.07224351 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.65169395 1.25612358 3.59934143
|
|
20 0.00000000 0.00000000 3.23755771 -0.16591031 0.99965975
|
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
|
22 -0.01793121 -0.31864020 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.23755786 -0.16591033 0.99965974
|
|
24 0.31864023 -0.01793121 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35426418 0.12160347 1.84379633
|
|
26 0.00000000 0.00000000 -2.63417264 -5.78747878 -14.46691660
|
|
27 0.00000000 0.00000000 18.64154913 0.13649901 -9.69368173
|
|
28 0.00000000 0.00000000 30.76424263 0.26758269 4.23275140
|
|
29 0.00000000 0.00000000 -0.36022415 -0.03353776 -0.64597149
|
|
30 -0.06344808 -1.12748149 0.00000000 0.00000000 0.00000000
|
|
31 1.12748146 -0.06344808 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.38225050 0.17319987 3.00889731
|
|
33 0.00761001 0.13523091 0.00000000 0.00000000 0.00000000
|
|
34 -0.13523094 0.00761001 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.09486491 -1.06928534 6.06072552
|
|
36 0.02695924 0.47906954 0.00000000 0.00000000 0.00000000
|
|
37 -0.47906959 0.02695924 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.89499154 -0.01102164 -0.22844860
|
|
39 0.00000000 0.00000000 -1.77323700 -0.44026926 -0.83465623
|
|
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
|
|
41 0.07224351 1.28377748 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77323668 -0.44026922 -0.83465622
|
|
43 -1.28377753 0.07224351 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.65169395 1.25612358 -3.59934143
|
|
45 0.00000000 0.00000000 -3.23755771 -0.16591031 -0.99965975
|
|
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
|
|
47 -0.01793121 -0.31864020 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.23755786 -0.16591033 -0.99965974
|
|
49 0.31864023 -0.01793121 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35426418 0.12160347 -1.84379633
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.43134705
|
|
2 -0.02333257
|
|
3 -0.00696939
|
|
4 0.06316444
|
|
5 0.07952726
|
|
6 0.07952755
|
|
7 0.17013536
|
|
8 0.20439644
|
|
9 0.20439658
|
|
10 0.22577126
|
|
11 0.28312557
|
|
12 0.39567688
|
|
13 0.59945781
|
|
14 0.59945784
|
|
15 0.64850087
|
|
16 0.67714951
|
|
17 0.67715001
|
|
18 0.71462926
|
|
19 0.71462939
|
|
20 0.79304397
|
|
21 0.86156591
|
|
22 0.88059043
|
|
23 0.88059053
|
|
24 0.89126375
|
|
25 0.89126388
|
|
26 1.05413368
|
|
27 1.54472744
|
|
28 1.66999572
|
|
29 1.66999615
|
|
30 2.06205974
|
|
31 2.55499197
|
|
32 2.71875090
|
|
33 3.17617443
|
|
34 3.17617503
|
|
35 3.20555579
|
|
36 3.20555701
|
|
37 3.84076460
|
|
38 4.00303104
|
|
39 4.00303319
|
|
40 4.01233999
|
|
41 4.01234040
|
|
42 4.09951605
|
|
43 4.09951645
|
|
44 4.73966731
|
|
45 5.12162158
|
|
46 5.31897005
|
|
47 5.31897089
|
|
48 5.32934832
|
|
49 5.56144599
|
|
50 9.46745762
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0580573620 au
|
|
GIC Ensemble energy: -0.9977606625 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1583068354 au
|
|
Kinetic energy state 2: 0.3302262276 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6705951393 au
|
|
Potential energy state 2: -1.1538130864 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3310549722 au
|
|
Hartree energy state 2: 0.3900520773 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5711867677 au
|
|
Exchange energy state 2: -0.0236459556 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0948251268 au
|
|
Correlation energy state 2: -0.0380759962 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0000000000 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0000000000 au
|
|
|
|
x ensemble derivative state 2: 0.0000000000 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: 0.0000000000 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1329595118 au
|
|
Individual energy state 2: 0.2190289810 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.3519884928 au
|
|
|
|
x energy contribution : 0.5475408121 au
|
|
c energy contribution : 0.0567491306 au
|
|
xc energy contribution : 0.6042899426 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 36.7894807714 eV
|
|
|
|
x energy contribution : 14.8993443985 eV
|
|
c energy contribution : 1.5442224987 eV
|
|
xc energy contribution : 16.4435668972 eV
|
|
|
|
x ensemble derivative : 0.0000000000 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : 0.0000000000 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 36.876 seconds
|
|
|