941 lines
60 KiB
Plaintext
941 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.52500000
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2 0.47500000
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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 0.015981 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 0.912800 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.465 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 13.6329012936 | -0.6561396601 | -0.0996786727 | 0.167132 | 2.000009 |
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| 2 | -0.6742576423 | -0.3229084405 | -0.0688859437 | 0.057079 | 2.000000 |
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| 3 | -0.7125715840 | -0.4032752984 | -0.0787748794 | 0.006511 | 2.000000 |
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| 4 | -0.7128410210 | -0.4067078071 | -0.0792133784 | 0.000941 | 2.000000 |
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| 5 | -0.7128548083 | -0.4083538646 | -0.0794069733 | 0.000019 | 2.000000 |
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| 6 | -0.7128548270 | -0.4084344578 | -0.0794178387 | 0.000019 | 2.000000 |
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| 7 | -0.7128548316 | -0.4084040539 | -0.0794143790 | 0.000001 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.8382742170 au
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Kinetic energy: 1.0170801949 au
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Potential energy: -2.8553544119 au
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-------------------------------------------------
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Two-electron energy: 0.4111336711 au
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Coulomb energy: 0.8989521040 au
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Exchange energy: -0.4084040539 au
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Correlation energy: -0.0794143790 au
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-------------------------------------------------
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Electronic energy: -1.4271405459 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7128548316 au
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-------------------------------------------------
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KS HOMO energy: -15.746692 eV
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KS LUMO energy: -1.981250 eV
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KS HOMO-LUMO gap: 13.765443 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 0.91421132 0.42275844 0.20398656 0.00000000 0.00000000
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2 0.29105161 0.19511073 0.06370941 0.00000000 0.00000000
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3 0.08634859 -0.91050370 0.20944677 0.00000000 0.00000000
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4 -0.00106218 1.55071255 -0.58767527 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.01965811 -0.00112057
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6 0.00000000 0.00000000 0.00000000 0.00112057 0.01965812
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7 0.01674219 -0.01327520 0.00669131 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.04547684 -0.00259232
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9 0.00000000 0.00000000 0.00000000 0.00259232 0.04547683
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10 0.02478554 -0.07960451 0.02383122 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.48114239 -0.02742658
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12 0.00000000 0.00000000 0.00000000 0.02742658 0.48114240
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13 0.00493130 -0.49635211 0.16563660 0.00000000 0.00000000
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14 0.00065225 -0.00004389 -0.00589138 0.00000000 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 0.00354017 -0.00020180
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17 0.00065225 -0.00004389 -0.00589140 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00020180 0.00354017
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19 0.00353988 -0.00643535 -0.00437301 0.00000000 0.00000000
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20 0.00020633 0.00282979 -0.04907428 0.00000000 0.00000000
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21 0.00000000 0.00000002 -0.00000001 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 -0.00904166 0.00051540
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23 0.00020628 0.00282953 -0.04907420 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.00051540 -0.00904169
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25 0.00557282 -0.01906187 -0.02396625 0.00000000 0.00000000
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26 0.91421132 -0.42275844 0.20398656 0.00000000 0.00000000
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27 0.29105161 -0.19511073 0.06370941 0.00000000 0.00000000
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28 0.08634859 0.91050370 0.20944677 0.00000000 0.00000000
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29 -0.00106218 -1.55071255 -0.58767527 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.01965811 -0.00112057
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31 0.00000000 0.00000000 0.00000000 0.00112057 0.01965812
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32 -0.01674219 -0.01327520 -0.00669131 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.04547684 -0.00259232
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34 0.00000000 0.00000000 0.00000000 0.00259232 0.04547683
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35 -0.02478554 -0.07960451 -0.02383122 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.48114239 -0.02742658
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37 0.00000000 0.00000000 0.00000000 0.02742658 0.48114240
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38 -0.00493130 -0.49635211 -0.16563660 0.00000000 0.00000000
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39 0.00065225 0.00004389 -0.00589138 0.00000000 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 -0.00354017 0.00020180
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42 0.00065225 0.00004389 -0.00589140 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -0.00020180 -0.00354017
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44 0.00353988 0.00643535 -0.00437301 0.00000000 0.00000000
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45 0.00020633 -0.00282979 -0.04907428 0.00000000 0.00000000
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46 0.00000000 -0.00000002 -0.00000001 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00904166 -0.00051540
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48 0.00020628 -0.00282953 -0.04907420 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00051540 0.00904169
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50 0.00557282 0.01906187 -0.02396625 0.00000000 0.00000000
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6 7 8 9 10
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1 0.26702630 -0.51715684 0.00000000 0.00000000 -0.56759982
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2 -0.35267150 -0.26591736 0.00000000 0.00000000 -0.93702957
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3 -2.44031135 2.02090625 0.00000000 0.00000000 1.48984211
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4 -5.44719836 -0.73768147 0.00000000 0.00000000 -0.19939151
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5 0.00000000 0.00000000 -0.01092323 0.00062446 0.00000000
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6 0.00000000 0.00000000 -0.00062446 -0.01092324 0.00000000
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7 -0.01040045 0.00073491 0.00000000 0.00000000 -0.00655294
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8 0.00000000 0.00000000 0.31886295 -0.01822877 0.00000000
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9 0.00000000 0.00000000 0.01822876 0.31886314 0.00000000
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10 -0.20510303 -0.16428350 0.00000000 0.00000000 0.07607924
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11 0.00000000 0.00000000 2.89615338 -0.16556735 0.00000000
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12 0.00000000 0.00000000 0.16556732 2.89615384 0.00000000
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13 -1.06208831 -1.25768700 0.00000000 0.00000000 2.03853215
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14 -0.00559142 -0.03066850 0.00000000 0.00000000 -0.04169187
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00000000 0.00000000 -0.00035055 0.00002004 0.00000000
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17 -0.00559142 -0.03066848 0.00000000 0.00000000 -0.04169185
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18 0.00000000 0.00000000 -0.00002004 -0.00035056 0.00000000
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19 -0.01738757 -0.03879224 0.00000000 0.00000000 -0.05668130
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20 -0.07396439 -0.23697664 0.00000000 0.00000000 -0.49579134
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21 0.00000001 0.00000001 0.00000000 0.00000000 0.00000002
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22 0.00000000 0.00000000 0.31752997 -0.01815257 0.00000000
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23 -0.07396451 -0.23697676 0.00000000 0.00000000 -0.49579158
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24 0.00000000 0.00000000 0.01815256 0.31753021 0.00000000
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25 -0.16954270 -0.53090231 0.00000000 0.00000000 -0.19039968
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26 -0.26702630 -0.51715684 0.00000000 0.00000000 -0.56759982
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27 0.35267150 -0.26591736 0.00000000 0.00000000 -0.93702957
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28 2.44031135 2.02090625 0.00000000 0.00000000 1.48984211
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29 5.44719836 -0.73768147 0.00000000 0.00000000 -0.19939151
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30 0.00000000 0.00000000 0.01092323 -0.00062446 0.00000000
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31 0.00000000 0.00000000 0.00062446 0.01092324 0.00000000
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32 -0.01040045 -0.00073491 0.00000000 0.00000000 0.00655294
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33 0.00000000 0.00000000 -0.31886295 0.01822877 0.00000000
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34 0.00000000 0.00000000 -0.01822876 -0.31886314 0.00000000
|
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35 -0.20510303 0.16428350 0.00000000 0.00000000 -0.07607924
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|
36 0.00000000 0.00000000 -2.89615338 0.16556735 0.00000000
|
|
37 0.00000000 0.00000000 -0.16556732 -2.89615384 0.00000000
|
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38 -1.06208831 1.25768700 0.00000000 0.00000000 -2.03853215
|
|
39 0.00559142 -0.03066850 0.00000000 0.00000000 -0.04169187
|
|
40 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
41 0.00000000 0.00000000 -0.00035055 0.00002004 0.00000000
|
|
42 0.00559142 -0.03066848 0.00000000 0.00000000 -0.04169185
|
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43 0.00000000 0.00000000 -0.00002004 -0.00035056 0.00000000
|
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44 0.01738757 -0.03879224 0.00000000 0.00000000 -0.05668130
|
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45 0.07396439 -0.23697664 0.00000000 0.00000000 -0.49579134
|
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46 -0.00000001 0.00000001 0.00000000 0.00000000 0.00000002
|
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47 0.00000000 0.00000000 0.31752997 -0.01815257 0.00000000
|
|
48 0.07396451 -0.23697676 0.00000000 0.00000000 -0.49579158
|
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49 0.00000000 0.00000000 0.01815256 0.31753021 0.00000000
|
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50 0.16954270 -0.53090231 0.00000000 0.00000000 -0.19039968
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11 12 13 14 15
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1 -0.53238126 -0.81890206 0.00000044 0.00000005 0.00000000
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2 -3.18230106 -2.34238713 0.00000043 0.00000005 0.00000000
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3 -57.98099500 85.48583804 -0.00000294 -0.00000034 0.00000000
|
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4 -3.85774388 -0.48896582 0.00000038 0.00000004 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02108737
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00119643
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7 -0.00226352 0.04110576 -0.00000003 -0.00000000 0.00000000
|
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.62963940
|
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03572364
|
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10 -1.26708187 0.74663884 0.00000006 0.00000001 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.42525616
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02412761
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13 -14.07028524 17.89620592 -0.00000042 -0.00000005 0.00000000
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14 0.00766200 -0.08047664 -0.02521593 0.00000016 0.00000000
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15 -0.00000000 -0.00000000 -0.00000018 -0.02911653 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00452764
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17 0.00766200 -0.08047662 0.02521616 -0.00000014 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00025688
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19 -0.04760830 -0.02271786 0.00000013 0.00000002 0.00000000
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20 0.37695139 -1.99250960 0.46801763 -0.00000270 0.00000000
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21 -0.00000001 0.00000002 0.00000325 0.54041886 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.16356913
|
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23 0.37695147 -1.99250990 -0.46801558 0.00000293 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00928037
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25 -0.38336391 -1.50382602 0.00000103 0.00000012 0.00000000
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26 0.53238126 0.81890206 0.00000044 0.00000005 0.00000000
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27 3.18230106 2.34238713 0.00000043 0.00000005 0.00000000
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28 57.98099500 -85.48583804 -0.00000294 -0.00000034 0.00000000
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29 3.85774388 0.48896582 0.00000038 0.00000004 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.02108737
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00119643
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32 -0.00226352 0.04110576 0.00000003 0.00000000 0.00000000
|
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.62963940
|
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.03572364
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35 -1.26708187 0.74663884 -0.00000006 -0.00000001 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.42525616
|
|
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|
|
5 -0.03907683 -0.60812024 -0.03449208 0.00000000 0.00000000
|
|
6 0.69230610 -0.03449208 0.60812026 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27734772 -0.09871532
|
|
8 0.02684749 3.27474128 0.18574065 0.00000000 0.00000000
|
|
9 -0.47564447 0.18574065 -3.27474133 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98444590 0.66977470
|
|
11 -0.00642554 0.75338437 0.04273135 0.00000000 0.00000000
|
|
12 0.11383839 0.04273135 -0.75338437 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87709909 0.38632038
|
|
14 0.00000000 0.00000000 0.00000000 0.00644522 -1.77195579
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.03457823 1.00321864 0.05690174 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00644526 -1.77195580
|
|
18 -0.61260652 0.05690174 -1.00321863 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.63799299 -1.26622358
|
|
20 0.00000000 0.00000000 0.00000000 0.25995709 -1.39965749
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 -0.02100516 1.02489681 0.05813131 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25995706 -1.39965749
|
|
24 0.37213863 0.05813131 -1.02489683 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.77096594 -0.89407630
|
|
26 0.00000000 0.00000000 0.00000000 3.96759072 -4.78044158
|
|
27 0.00000000 0.00000000 0.00000000 20.04030573 3.97168408
|
|
28 0.00000000 0.00000000 0.00000000 10.60725253 2.00177367
|
|
29 0.00000000 0.00000000 0.00000000 0.74633590 -0.16333066
|
|
30 -0.03907683 0.60812024 0.03449208 0.00000000 0.00000000
|
|
31 0.69230610 0.03449208 -0.60812026 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27734772 0.09871532
|
|
33 0.02684749 -3.27474128 -0.18574065 0.00000000 0.00000000
|
|
34 -0.47564447 -0.18574065 3.27474133 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98444590 -0.66977470
|
|
36 -0.00642554 -0.75338437 -0.04273135 0.00000000 0.00000000
|
|
37 0.11383839 -0.04273135 0.75338437 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87709909 -0.38632038
|
|
39 0.00000000 0.00000000 0.00000000 -0.00644522 -1.77195579
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.03457823 1.00321864 0.05690174 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00644526 -1.77195580
|
|
43 0.61260652 0.05690174 -1.00321863 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63799299 -1.26622358
|
|
45 0.00000000 0.00000000 0.00000000 -0.25995709 -1.39965749
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 0.02100516 1.02489681 0.05813131 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25995706 -1.39965749
|
|
49 -0.37213863 0.05813131 -1.02489683 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.77096594 -0.89407630
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.59315668 -5.94446387 14.50330228
|
|
2 0.00000000 0.00000000 -19.10562292 0.24660061 9.68208970
|
|
3 0.00000000 0.00000000 -31.40872100 0.32750444 -4.40193282
|
|
4 0.00000000 0.00000000 0.35894097 -0.03835815 0.65368850
|
|
5 1.11667363 -0.06298223 0.00000000 0.00000000 0.00000000
|
|
6 0.06298223 1.11667362 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.41310122 -0.19374047 3.00480536
|
|
8 -0.09832057 0.00554544 0.00000000 0.00000000 0.00000000
|
|
9 -0.00554544 -0.09832055 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.31531270 1.11889875 6.07016482
|
|
11 -0.47794594 0.02695694 0.00000000 0.00000000 0.00000000
|
|
12 -0.02695694 -0.47794593 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.02883598 0.02871780 -0.25584834
|
|
14 0.00000000 0.00000000 1.77709460 -0.49957590 0.84754072
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 1.30229798 -0.07345175 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77709464 -0.49957590 0.84754072
|
|
18 0.07345175 1.30229799 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61164514 1.22362392 3.61532380
|
|
20 0.00000000 0.00000000 3.28765877 -0.20998199 1.02169619
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.31116680 0.01755032 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.28765874 -0.20998199 1.02169619
|
|
24 -0.01755032 -0.31116679 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35154015 0.10823261 1.86403582
|
|
26 0.00000000 0.00000000 -2.59315668 -5.94446387 -14.50330228
|
|
27 0.00000000 0.00000000 19.10562292 0.24660061 -9.68208970
|
|
28 0.00000000 0.00000000 31.40872100 0.32750444 4.40193282
|
|
29 0.00000000 0.00000000 -0.35894097 -0.03835815 -0.65368850
|
|
30 -1.11667363 0.06298223 0.00000000 0.00000000 0.00000000
|
|
31 -0.06298223 -1.11667362 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.41310122 0.19374047 3.00480536
|
|
33 0.09832057 -0.00554544 0.00000000 0.00000000 0.00000000
|
|
34 0.00554544 0.09832055 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.31531270 -1.11889875 6.07016482
|
|
36 0.47794594 -0.02695694 0.00000000 0.00000000 0.00000000
|
|
37 0.02695694 0.47794593 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.02883598 -0.02871780 -0.25584834
|
|
39 0.00000000 0.00000000 -1.77709460 -0.49957590 -0.84754072
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.30229798 -0.07345175 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77709464 -0.49957590 -0.84754072
|
|
43 0.07345175 1.30229799 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61164514 1.22362392 -3.61532380
|
|
45 0.00000000 0.00000000 -3.28765877 -0.20998199 -1.02169619
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 -0.31116680 0.01755032 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.28765874 -0.20998199 -1.02169619
|
|
49 -0.01755032 -0.31116679 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35154015 0.10823261 -1.86403582
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.57868027
|
|
2 -0.07280958
|
|
3 -0.02897160
|
|
4 0.03187623
|
|
5 0.03187641
|
|
6 0.03220375
|
|
7 0.13399200
|
|
8 0.16934272
|
|
9 0.16934281
|
|
10 0.19562518
|
|
11 0.24306018
|
|
12 0.35308074
|
|
13 0.54514308
|
|
14 0.54514650
|
|
15 0.58701995
|
|
16 0.58702007
|
|
17 0.59051304
|
|
18 0.66047273
|
|
19 0.66047287
|
|
20 0.73485732
|
|
21 0.79924741
|
|
22 0.82682432
|
|
23 0.82682673
|
|
24 0.84021904
|
|
25 0.84021920
|
|
26 0.99351817
|
|
27 1.45883613
|
|
28 1.58688687
|
|
29 1.58688699
|
|
30 1.98754241
|
|
31 2.45322116
|
|
32 2.61619200
|
|
33 3.01722793
|
|
34 3.01722800
|
|
35 3.07584654
|
|
36 3.07584846
|
|
37 3.70551363
|
|
38 3.88271671
|
|
39 3.88271854
|
|
40 3.89130124
|
|
41 3.89130132
|
|
42 3.98843925
|
|
43 3.98843936
|
|
44 4.62422540
|
|
45 5.00680148
|
|
46 5.17599249
|
|
47 5.17599255
|
|
48 5.20239407
|
|
49 5.41903950
|
|
50 9.32827488
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.7128548316 au
|
|
GIC Ensemble energy: -0.5854943961 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3198250888 au
|
|
Kinetic energy state 2: 0.6824674174 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8685822858 au
|
|
Potential energy state 2: -1.7354709723 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4285917440 au
|
|
Hartree energy state 2: 0.5816881555 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5774883615 au
|
|
Exchange energy state 2: -0.2215213980 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0948319847 au
|
|
Correlation energy state 2: -0.0623738675 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: -1.0782000849 au
|
|
Individual energy state 2: -0.0409249507 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0372751342 au
|
|
|
|
x energy contribution : 0.3559669635 au
|
|
c energy contribution : 0.0324581172 au
|
|
xc energy contribution : 0.3884250806 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 28.2256940867 eV
|
|
|
|
x energy contribution : 9.6863544541 eV
|
|
c energy contribution : 0.8832303553 eV
|
|
xc energy contribution : 10.5695848094 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 = 44.728 seconds
|
|
|