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 0.57500000
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2 0.42500000
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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 0.014860 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 0.886692 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.425 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: RMFL20 *
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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 | 13.9549615053 | -0.7541627133 | -0.0695010613 | 0.149093 | 2.000010 |
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| 2 | -0.7715598476 | -0.4059805353 | -0.0529223235 | 0.050124 | 2.000000 |
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| 3 | -0.7967579605 | -0.4786295141 | -0.0577333024 | 0.008436 | 2.000000 |
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| 4 | -0.7971864504 | -0.4851785772 | -0.0581938085 | 0.000900 | 2.000000 |
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| 5 | -0.7971963220 | -0.4867127808 | -0.0582932104 | 0.000020 | 2.000000 |
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| 6 | -0.7971963408 | -0.4867934298 | -0.0582990852 | 0.000012 | 2.000000 |
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| 7 | -0.7971963426 | -0.4867734749 | -0.0582979078 | 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: -1.9155740849 au
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Kinetic energy: 1.0585657142 au
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Potential energy: -2.9741397990 au
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-------------------------------------------------
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Two-electron energy: 0.4040920280 au
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Coulomb energy: 0.9491634107 au
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Exchange energy: -0.4867734749 au
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Correlation energy: -0.0582979078 au
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-------------------------------------------------
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Electronic energy: -1.5114820569 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7971963426 au
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-------------------------------------------------
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KS HOMO energy: -15.818218 eV
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KS LUMO energy: -2.039926 eV
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KS HOMO-LUMO gap: 13.778292 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 0.92110712 0.43069671 0.20375570 0.26842318 0.00000000
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2 0.29111964 0.20399857 0.05877960 -0.33619724 0.00000000
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3 0.08575782 -1.18063591 0.21032908 -2.18899738 0.00000000
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4 -0.00116977 1.50483451 -0.58544726 -5.44243794 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01979213
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112538
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7 0.01656939 -0.01365677 0.00665969 -0.01041946 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.04663347
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265157
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10 0.02411393 -0.08188022 0.02448744 -0.19792209 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48075306
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02733553
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13 0.00447538 -0.55798633 0.18420248 -0.99827848 0.00000000
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14 0.00056324 0.00000357 -0.00604852 -0.00574434 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 -0.00355818
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17 0.00056324 0.00000357 -0.00604853 -0.00574434 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020232
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19 0.00358041 -0.00638892 -0.00460535 -0.01706190 0.00000000
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20 -0.00025395 0.00550549 -0.05146179 -0.07722706 0.00000000
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21 0.00000000 0.00000001 -0.00000000 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.01129274
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23 -0.00025399 0.00550531 -0.05146173 -0.07722715 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00064210
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25 0.00578427 -0.01484125 -0.02373663 -0.16668343 0.00000000
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26 0.92110712 -0.43069671 0.20375570 -0.26842318 0.00000000
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27 0.29111964 -0.20399857 0.05877960 0.33619724 0.00000000
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28 0.08575782 1.18063591 0.21032908 2.18899738 0.00000000
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29 -0.00116977 -1.50483451 -0.58544726 5.44243794 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01979213
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112538
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32 -0.01656939 -0.01365677 -0.00665969 -0.01041946 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.04663347
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265157
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35 -0.02411393 -0.08188022 -0.02448744 -0.19792209 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48075306
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02733553
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38 -0.00447538 -0.55798633 -0.18420248 -0.99827848 0.00000000
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39 0.00056324 -0.00000357 -0.00604852 0.00574434 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 0.00355818
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42 0.00056324 -0.00000357 -0.00604853 0.00574434 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00020232
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44 0.00358041 0.00638892 -0.00460535 0.01706190 0.00000000
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45 -0.00025395 -0.00550549 -0.05146179 0.07722706 0.00000000
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46 0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.01129274
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48 -0.00025399 -0.00550531 -0.05146173 0.07722715 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064210
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50 0.00578427 0.01484125 -0.02373663 0.16668343 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50892227 0.00000000 0.00000000 0.57845791
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2 0.00000000 -0.25098907 0.00000000 0.00000000 0.94031316
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3 0.00000000 1.99324885 0.00000000 0.00000000 -1.52265197
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4 0.00000000 -0.73645754 0.00000000 0.00000000 0.20843680
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5 0.00112538 0.00000000 -0.01083329 0.00061739 0.00000000
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6 -0.01979214 0.00000000 -0.00061739 -0.01083330 0.00000000
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7 0.00000000 0.00065088 0.00000000 0.00000000 0.00640397
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8 0.00265157 0.00000000 0.31742421 -0.01809011 0.00000000
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9 -0.04663346 0.00000000 0.01809011 0.31742434 0.00000000
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10 0.00000000 -0.16328419 0.00000000 0.00000000 -0.07271224
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11 0.02733553 0.00000000 2.89482485 -0.16497701 0.00000000
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12 -0.48075307 0.00000000 0.16497699 2.89482519 0.00000000
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13 0.00000000 -1.28680474 0.00000000 0.00000000 -2.01559364
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14 0.00000000 -0.03006279 0.00000000 0.00000000 0.04216357
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15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00020232 0.00000000 -0.00059465 0.00003389 0.00000000
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17 0.00000000 -0.03006278 0.00000000 0.00000000 0.04216355
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18 -0.00355818 0.00000000 -0.00003389 -0.00059465 0.00000000
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19 0.00000000 -0.03778496 0.00000000 0.00000000 0.05755271
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20 0.00000000 -0.22908031 0.00000000 0.00000000 0.49939264
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21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
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22 -0.00064210 0.00000000 0.31662611 -0.01804463 0.00000000
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23 0.00000000 -0.22908039 0.00000000 0.00000000 0.49939282
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24 0.01129276 0.00000000 0.01804462 0.31662628 0.00000000
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25 0.00000000 -0.52307828 0.00000000 0.00000000 0.19911994
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26 0.00000000 -0.50892227 0.00000000 0.00000000 0.57845791
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27 0.00000000 -0.25098907 0.00000000 0.00000000 0.94031316
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28 0.00000000 1.99324885 0.00000000 0.00000000 -1.52265198
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29 0.00000000 -0.73645754 0.00000000 0.00000000 0.20843680
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30 0.00112538 0.00000000 0.01083329 -0.00061739 0.00000000
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31 -0.01979214 0.00000000 0.00061739 0.01083330 0.00000000
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32 0.00000000 -0.00065088 0.00000000 0.00000000 -0.00640397
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33 0.00265157 0.00000000 -0.31742421 0.01809011 0.00000000
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34 -0.04663346 0.00000000 -0.01809011 -0.31742434 0.00000000
|
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35 0.00000000 0.16328419 0.00000000 0.00000000 0.07271224
|
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36 0.02733553 0.00000000 -2.89482485 0.16497701 0.00000000
|
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37 -0.48075307 0.00000000 -0.16497699 -2.89482519 0.00000000
|
|
38 0.00000000 1.28680474 0.00000000 0.00000000 2.01559364
|
|
39 0.00000000 -0.03006279 0.00000000 0.00000000 0.04216357
|
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00020232 0.00000000 -0.00059465 0.00003389 0.00000000
|
|
42 0.00000000 -0.03006278 0.00000000 0.00000000 0.04216355
|
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43 0.00355818 0.00000000 -0.00003389 -0.00059465 0.00000000
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44 0.00000000 -0.03778496 0.00000000 0.00000000 0.05755271
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45 0.00000000 -0.22908031 0.00000000 0.00000000 0.49939264
|
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46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
|
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47 0.00064210 0.00000000 0.31662611 -0.01804463 0.00000000
|
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48 0.00000000 -0.22908039 0.00000000 0.00000000 0.49939282
|
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49 -0.01129276 0.00000000 0.01804462 0.31662628 0.00000000
|
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50 0.00000000 -0.52307828 0.00000000 0.00000000 0.19911994
|
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11 12 13 14 15
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1 0.53688839 0.81832350 -0.00000031 -0.00000004 0.06866345
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2 3.16270244 2.30352936 -0.00000032 -0.00000004 -0.57497131
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3 57.70661545 -85.69572975 0.00000230 0.00000026 -2.20888818
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4 3.88072041 0.47260764 -0.00000030 -0.00000003 0.39316753
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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 0.00179884 -0.04135125 0.00000002 0.00000000 -0.06953664
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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 1.25457494 -0.76065119 -0.00000006 -0.00000001 0.32587308
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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 14.01233674 -17.94782180 0.00000028 0.00000003 1.74544272
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14 -0.00743647 0.08048179 0.02509267 0.00000054 0.06731376
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15 0.00000000 0.00000000 -0.00000064 0.02897432 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.00743647 0.08048178 -0.02509284 -0.00000056 0.06731374
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.04724822 0.02220806 -0.00000010 -0.00000001 0.07991773
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20 -0.37162103 1.99280213 -0.46797216 -0.00001043 0.39481110
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21 0.00000000 -0.00000001 0.00001194 -0.54036667 -0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.37162110 1.99280234 0.46797056 0.00001025 0.39481144
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.38410083 1.49750361 -0.00000083 -0.00000010 1.87153095
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26 -0.53688839 -0.81832350 -0.00000031 -0.00000004 0.06866345
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27 -3.16270244 -2.30352936 -0.00000032 -0.00000004 -0.57497131
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28 -57.70661545 85.69572975 0.00000230 0.00000026 -2.20888818
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29 -3.88072041 -0.47260764 -0.00000030 -0.00000003 0.39316753
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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 0.00179884 -0.04135125 -0.00000002 -0.00000000 0.06953664
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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 1.25457494 -0.76065119 0.00000006 0.00000001 -0.32587308
|
|
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|
4 0.00000000 0.00000000 0.00000000 -0.74698015 -0.16333763
|
|
5 -0.03903462 0.60846982 0.03444269 0.00000000 0.00000000
|
|
6 0.69180165 0.03444269 -0.60846983 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27795212 -0.09720175
|
|
8 0.02684178 -3.27740148 -0.18551869 0.00000000 0.00000000
|
|
9 -0.47571069 -0.18551869 3.27740151 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98046715 0.66342940
|
|
11 -0.00642668 -0.75432580 -0.04269893 0.00000000 0.00000000
|
|
12 0.11389861 -0.04269893 0.75432581 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87195720 0.38596280
|
|
14 0.00000000 0.00000000 0.00000000 0.00522775 -1.77016054
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.03458160 -1.00291173 -0.05677024 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00522778 -1.77016055
|
|
18 -0.61288176 -0.05677024 1.00291171 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.63812505 -1.27304090
|
|
20 0.00000000 0.00000000 0.00000000 0.25717752 -1.39986070
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 -0.02100799 -1.02590727 -0.05807191 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25717750 -1.39986069
|
|
24 0.37231979 -0.05807191 1.02590728 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.77244962 -0.89640054
|
|
26 0.00000000 0.00000000 0.00000000 3.96668250 -4.75991210
|
|
27 0.00000000 0.00000000 0.00000000 20.03020904 3.97410873
|
|
28 0.00000000 0.00000000 0.00000000 10.57938273 2.00232261
|
|
29 0.00000000 0.00000000 0.00000000 0.74698015 -0.16333763
|
|
30 -0.03903462 -0.60846982 -0.03444269 0.00000000 0.00000000
|
|
31 0.69180165 -0.03444269 0.60846983 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27795212 0.09720175
|
|
33 0.02684178 3.27740148 0.18551869 0.00000000 0.00000000
|
|
34 -0.47571069 0.18551869 -3.27740151 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98046715 -0.66342940
|
|
36 -0.00642668 0.75432580 0.04269893 0.00000000 0.00000000
|
|
37 0.11389861 0.04269893 -0.75432581 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87195720 -0.38596280
|
|
39 0.00000000 0.00000000 0.00000000 -0.00522775 -1.77016054
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.03458160 -1.00291173 -0.05677024 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00522778 -1.77016055
|
|
43 0.61288176 -0.05677024 1.00291171 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63812505 -1.27304090
|
|
45 0.00000000 0.00000000 0.00000000 -0.25717752 -1.39986070
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 0.02100799 -1.02590727 -0.05807191 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25717750 -1.39986069
|
|
49 -0.37231979 -0.05807191 1.02590728 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.77244962 -0.89640054
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.59162206 -5.96374604 14.50464004
|
|
2 0.00000000 0.00000000 -19.14586752 0.26351806 9.67813848
|
|
3 0.00000000 0.00000000 -31.45436809 0.33570837 -4.41214263
|
|
4 0.00000000 0.00000000 0.35848402 -0.03900939 0.65396168
|
|
5 1.11650128 -0.06295190 0.00000000 0.00000000 0.00000000
|
|
6 0.06295190 1.11650127 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.41475075 -0.19425890 3.00462706
|
|
8 -0.09713790 0.00547694 0.00000000 0.00000000 0.00000000
|
|
9 -0.00547694 -0.09713788 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.33423524 1.12278121 6.06899408
|
|
11 -0.47777845 0.02693867 0.00000000 0.00000000 0.00000000
|
|
12 -0.02693867 -0.47777844 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.03854555 0.03060943 -0.25766246
|
|
14 0.00000000 0.00000000 1.77752363 -0.50757171 0.84822539
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 1.30259384 -0.07344440 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77752366 -0.50757171 0.84822539
|
|
18 0.07344440 1.30259385 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.60864650 1.21812382 3.61579072
|
|
20 0.00000000 0.00000000 3.29124946 -0.21591082 1.02291016
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.31085846 0.01752719 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.29124943 -0.21591082 1.02291016
|
|
24 -0.01752719 -0.31085845 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35079597 0.10501927 1.86480656
|
|
26 0.00000000 0.00000000 -2.59162206 -5.96374604 -14.50464004
|
|
27 0.00000000 0.00000000 19.14586752 0.26351806 -9.67813848
|
|
28 0.00000000 0.00000000 31.45436809 0.33570837 4.41214263
|
|
29 0.00000000 0.00000000 -0.35848402 -0.03900939 -0.65396168
|
|
30 -1.11650128 0.06295190 0.00000000 0.00000000 0.00000000
|
|
31 -0.06295190 -1.11650127 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.41475075 0.19425890 3.00462706
|
|
33 0.09713790 -0.00547694 0.00000000 0.00000000 0.00000000
|
|
34 0.00547694 0.09713788 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.33423524 -1.12278121 6.06899408
|
|
36 0.47777845 -0.02693867 0.00000000 0.00000000 0.00000000
|
|
37 0.02693867 0.47777844 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.03854555 -0.03060943 -0.25766246
|
|
39 0.00000000 0.00000000 -1.77752363 -0.50757171 -0.84822539
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.30259384 -0.07344440 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77752366 -0.50757171 -0.84822539
|
|
43 0.07344440 1.30259385 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.60864650 1.21812382 -3.61579072
|
|
45 0.00000000 0.00000000 -3.29124946 -0.21591082 -1.02291016
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 -0.31085846 0.01752719 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.29124943 -0.21591082 -1.02291016
|
|
49 -0.01752719 -0.31085845 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35079597 0.10501927 -1.86480656
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.58130879
|
|
2 -0.07496590
|
|
3 -0.02890123
|
|
4 0.03122132
|
|
5 0.03366995
|
|
6 0.03367008
|
|
7 0.13305377
|
|
8 0.16967975
|
|
9 0.16967982
|
|
10 0.19631944
|
|
11 0.24052784
|
|
12 0.35307331
|
|
13 0.54766544
|
|
14 0.54766765
|
|
15 0.58790813
|
|
16 0.58806661
|
|
17 0.58806670
|
|
18 0.66005666
|
|
19 0.66005676
|
|
20 0.73569652
|
|
21 0.79564764
|
|
22 0.82820177
|
|
23 0.82820359
|
|
24 0.83973430
|
|
25 0.83973442
|
|
26 0.99346975
|
|
27 1.45583884
|
|
28 1.58633841
|
|
29 1.58633850
|
|
30 1.98462292
|
|
31 2.45207576
|
|
32 2.61337216
|
|
33 3.01620388
|
|
34 3.01620394
|
|
35 3.07595886
|
|
36 3.07596061
|
|
37 3.70102938
|
|
38 3.88187231
|
|
39 3.88187435
|
|
40 3.88805547
|
|
41 3.88805553
|
|
42 3.98539923
|
|
43 3.98539931
|
|
44 4.61937928
|
|
45 5.00561999
|
|
46 5.17314767
|
|
47 5.17314772
|
|
48 5.19999827
|
|
49 5.41411457
|
|
50 9.32113261
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.7971963426 au
|
|
GIC Ensemble energy: -0.6733171332 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3275732095 au
|
|
Kinetic energy state 2: 0.6946143969 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8770624308 au
|
|
Potential energy state 2: -1.7525385914 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4317952899 au
|
|
Hartree energy state 2: 0.5880134931 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6656308857 au
|
|
Exchange energy state 2: -0.2447899192 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0670324476 au
|
|
Correlation energy state 2: -0.0468227212 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0577886301 au
|
|
c ensemble derivative state 1: -0.0029491938 au
|
|
xc ensemble derivative state 1: 0.0548394364 au
|
|
|
|
x ensemble derivative state 2: -0.0781846173 au
|
|
c ensemble derivative state 2: 0.0039900857 au
|
|
xc ensemble derivative state 2: -0.0741945316 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.0812321140 au
|
|
Individual energy state 2: -0.1214321591 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9597999550 au
|
|
|
|
x energy contribution : 0.4208409665 au
|
|
c energy contribution : 0.0202097264 au
|
|
xc energy contribution : 0.4410506929 au
|
|
|
|
x ensemble derivative : -0.1359732474 au
|
|
c ensemble derivative : 0.0069392795 au
|
|
xc ensemble derivative : -0.1290339679 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 26.1174870766 eV
|
|
|
|
x energy contribution : 11.4516659913 eV
|
|
c energy contribution : 0.5499346666 eV
|
|
xc energy contribution : 12.0016006579 eV
|
|
|
|
x ensemble derivative : -3.7000205232 eV
|
|
c ensemble derivative : 0.1888274123 eV
|
|
xc ensemble derivative : -3.5111931109 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 122.113 seconds
|
|
|