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 0.60000000
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2 0.40000000
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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 0.014999 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 0.904880 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.460 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 14.1187755411 | -0.7562690848 | -0.1002275374 | 0.141110 | 2.000011 |
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| 2 | -0.8214605807 | -0.4216933956 | -0.0745478704 | 0.047434 | 2.000000 |
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| 3 | -0.8416989857 | -0.4849205591 | -0.0812254589 | 0.009310 | 2.000000 |
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| 4 | -0.8422132309 | -0.4926132650 | -0.0820818323 | 0.000836 | 2.000000 |
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| 5 | -0.8422211689 | -0.4939320541 | -0.0822204032 | 0.000015 | 2.000000 |
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| 6 | -0.8422211843 | -0.4939957668 | -0.0822278978 | 0.000010 | 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: -1.9533030168 au
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Kinetic energy: 1.0727053724 au
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Potential energy: -3.0260083892 au
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-------------------------------------------------
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Two-electron energy: 0.3967961182 au
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Coulomb energy: 0.9730197828 au
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Exchange energy: -0.4939957668 au
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Correlation energy: -0.0822278978 au
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-------------------------------------------------
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Electronic energy: -1.5565068986 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8422211843 au
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-------------------------------------------------
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KS HOMO energy: -15.838952 eV
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KS LUMO energy: -2.124848 eV
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KS HOMO-LUMO gap: 13.714104 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 -0.91862642 -0.43031843 -0.20628256 -0.26658495 0.00000000
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2 -0.29150325 -0.20530872 -0.05804333 0.31546210 0.00000000
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3 -0.08579919 1.39104550 -0.19892799 1.92683026 0.00000000
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4 0.00115183 -1.46164414 0.57989572 5.43522651 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01959595
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 -0.01628855 0.01369690 -0.00657010 0.01025046 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.04792381
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 -0.02368078 0.08365706 -0.02588382 0.18886959 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.48100134
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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13 -0.00392496 0.60898619 -0.20272864 0.93243158 0.00000000
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14 -0.00057579 -0.00002908 0.00594259 0.00580788 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 0.00355276
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17 -0.00057578 -0.00002910 0.00594262 0.00580788 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00350560 0.00632098 0.00454557 0.01656531 0.00000000
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20 0.00001933 -0.00758588 0.05145821 0.07902875 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01249002
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23 0.00001944 -0.00758523 0.05145802 0.07902903 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.00613691 0.01305024 0.01996826 0.16278998 0.00000000
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26 -0.91862775 0.43031663 -0.20628425 0.26658411 0.00000000
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27 -0.29150434 0.20530843 -0.05804525 -0.31546260 0.00000000
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28 -0.08579907 -1.39104520 -0.19898512 -1.92682961 0.00000000
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29 0.00115189 1.46164515 0.57988936 -5.43522675 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01959597
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.01628850 0.01369699 0.00657006 0.01025052 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.04792400
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.02368073 0.08365756 0.02588455 0.18886975 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.48100369
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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38 0.00392482 0.60898933 0.20274070 0.93243142 0.00000000
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39 -0.00057580 0.00002911 0.00594263 -0.00580790 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 -0.00355275
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42 -0.00057579 0.00002912 0.00594266 -0.00580790 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 -0.00350559 -0.00632095 0.00454560 -0.01656533 0.00000000
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45 0.00001933 0.00758611 0.05145932 -0.07902896 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.01249024
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48 0.00001944 0.00758546 0.05145912 -0.07902925 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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50 -0.00613694 -0.01305011 0.01996880 -0.16278971 0.00000000
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6 7 8 9 10
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1 0.00000000 0.49899357 0.00000000 0.00000000 0.58570834
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2 0.00000000 0.23949612 0.00000000 0.00000000 0.94309605
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3 0.00000000 -1.96904009 0.00000000 0.00000000 -1.54820961
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4 0.00000000 0.73758034 0.00000000 0.00000000 0.21721967
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5 0.00000000 0.00000000 -0.01072631 0.00000000 0.00000000
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6 0.01959597 0.00000000 0.00000000 -0.01072633 0.00000000
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7 0.00000000 -0.00068401 0.00000000 0.00000000 0.00630285
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8 0.00000000 0.00000000 0.31535340 -0.00000000 0.00000000
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9 0.04792378 0.00000000 0.00000000 0.31535393 0.00000000
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10 0.00000000 0.16218030 0.00000000 0.00000000 -0.06958345
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11 0.00000000 0.00000000 2.89471195 -0.00000001 0.00000000
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12 0.48100136 0.00000000 0.00000001 2.89471312 0.00000000
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13 0.00000000 1.31076573 0.00000000 0.00000000 -1.99313416
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14 0.00000000 0.02944582 0.00000000 0.00000000 0.04240504
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.00069945 0.00000000 0.00000000
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17 0.00000000 0.02944578 0.00000000 0.00000000 0.04240499
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18 0.00355276 0.00000000 0.00000000 -0.00069946 0.00000000
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19 0.00000000 0.03679581 0.00000000 0.00000000 0.05792111
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20 0.00000000 0.22200816 0.00000000 0.00000000 0.50076505
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.31452229 -0.00000000 0.00000000
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23 0.00000000 0.22200843 0.00000000 0.00000000 0.50076556
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24 -0.01249000 0.00000000 0.00000000 0.31452290 0.00000000
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25 0.00000000 0.51580952 0.00000000 0.00000000 0.20677426
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26 0.00000000 0.49899580 0.00000000 0.00000000 0.58570726
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27 0.00000000 0.23949713 0.00000000 0.00000000 0.94308991
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28 0.00000000 -1.96898291 0.00000000 0.00000000 -1.54839071
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29 0.00000000 0.73758482 0.00000000 0.00000000 0.21720892
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30 0.00000000 0.00000000 0.01072636 0.00000000 0.00000000
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31 0.01959600 0.00000000 0.00000000 0.01072639 0.00000000
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32 0.00000000 0.00068409 0.00000000 0.00000000 -0.00630283
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33 0.00000000 0.00000000 -0.31535366 0.00000000 0.00000000
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34 0.04792397 0.00000000 -0.00000000 -0.31535419 0.00000000
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35 0.00000000 -0.16218018 0.00000000 0.00000000 0.06958650
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36 0.00000000 0.00000000 -2.89471120 0.00000001 0.00000000
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37 0.48100370 0.00000000 -0.00000001 -2.89471237 0.00000000
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38 0.00000000 -1.31077932 0.00000000 0.00000000 1.99317677
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39 0.00000000 0.02944584 0.00000000 0.00000000 0.04240509
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 -0.00069945 0.00000000 0.00000000
|
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42 0.00000000 0.02944581 0.00000000 0.00000000 0.04240503
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43 -0.00355275 0.00000000 0.00000000 -0.00069945 0.00000000
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44 0.00000000 0.03679578 0.00000000 0.00000000 0.05792102
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|
45 0.00000000 0.22200803 0.00000000 0.00000000 0.50076642
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.31452183 -0.00000000 0.00000000
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48 0.00000000 0.22200830 0.00000000 0.00000000 0.50076693
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49 0.01249022 0.00000000 0.00000000 0.31452245 0.00000000
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50 0.00000000 0.51580929 0.00000000 0.00000000 0.20677410
|
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11 12 13 14 15
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1 0.53357732 -0.81702773 0.00000100 0.00000000 -0.06617345
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2 3.14124633 -2.30905307 0.00000069 0.00000000 0.58170897
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3 57.81094586 85.54585519 -0.00000688 0.00000000 2.19378234
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4 3.90315104 -0.47871806 0.00000095 0.00000000 -0.39296738
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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 0.00175510 0.04127543 -0.00000008 0.00000000 0.06933151
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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 1.24749948 0.75813311 0.00000024 0.00000000 -0.32776373
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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 14.03442041 17.91273005 -0.00000018 0.00000000 -1.75967253
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14 -0.00751174 -0.08028052 -0.02507886 0.00000000 -0.06629346
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15 0.00000000 0.00000000 0.00000000 -0.02895863 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.00751176 -0.08028046 0.02507939 0.00000000 -0.06629341
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.04695525 -0.02227253 0.00000030 0.00000000 -0.07900311
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20 -0.37269836 -1.98997154 0.46796785 0.00000000 -0.38545574
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21 0.00000000 0.00000000 0.00000000 0.54036001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.37269853 -1.98997231 -0.46796329 0.00000000 -0.38545692
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.38020737 -1.49732044 0.00000281 0.00000000 -1.87187642
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26 -0.53357765 0.81702681 0.00000100 0.00000000 -0.06617097
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27 -3.14124830 2.30905212 0.00000069 0.00000000 0.58169449
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28 -57.81094435 -85.54585336 -0.00000701 0.00000000 2.19369592
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29 -3.90315097 0.47871772 0.00000095 0.00000000 -0.39297167
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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 0.00175507 0.04127549 0.00000008 0.00000000 -0.06933134
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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 1.24749863 0.75813322 -0.00000023 0.00000000 0.32776958
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 14.03441366 17.91272786 0.00000021 0.00000000 1.75969370
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39 0.00751165 0.08028043 -0.02507886 0.00000000 -0.06629339
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40 0.00000000 0.00000000 0.00000000 -0.02895863 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00751167 0.08028037 0.02507939 0.00000000 -0.06629333
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|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00000000 -1.02712607 -0.00000001 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25745402 -1.39987689
|
|
24 -0.37288778 -0.00000001 1.02712609 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.77231009 -0.89691835
|
|
26 0.00000000 0.00000000 0.00000000 3.96816470 -4.76201909
|
|
27 0.00000000 0.00000000 0.00000000 20.03448501 3.97443761
|
|
28 0.00000000 0.00000000 0.00000000 10.57998561 2.00270977
|
|
29 0.00000000 0.00000000 0.00000000 0.74723853 -0.16339988
|
|
30 -0.00000001 -0.60848016 -0.00000000 0.00000000 0.00000000
|
|
31 -0.69292715 -0.00000000 0.60848019 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27703585 0.09704815
|
|
33 0.00000000 3.28222699 0.00000002 0.00000000 0.00000000
|
|
34 0.47657536 0.00000002 -3.28222708 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98200314 -0.66327334
|
|
36 -0.00000000 0.75506815 0.00000000 0.00000000 0.00000000
|
|
37 -0.11415967 0.00000000 -0.75506815 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87213785 -0.38558594
|
|
39 0.00000000 0.00000000 0.00000000 -0.00566671 -1.77038842
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00000001 -1.00562043 -0.00000001 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00566680 -1.77038843
|
|
43 -0.61385029 -0.00000001 1.00562041 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63875830 -1.27226963
|
|
45 0.00000000 0.00000000 0.00000000 -0.25745480 -1.39988656
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 -1.02712921 -0.00000001 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25745473 -1.39988655
|
|
49 0.37287856 -0.00000001 1.02712923 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.77230880 -0.89692280
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.59499926 -5.96141813 14.50397648
|
|
2 0.00000000 0.00000000 -19.13520228 0.26227419 9.67773856
|
|
3 0.00000000 0.00000000 -31.45250789 0.33504779 -4.41071949
|
|
4 0.00000000 0.00000000 0.35878248 -0.03897581 0.65393800
|
|
5 1.11878680 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
6 -0.00000001 -1.11878679 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.41391899 -0.19342835 3.00472656
|
|
8 -0.09931988 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.09931984 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.32893788 1.12130165 6.06828205
|
|
11 -0.47901169 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.47901168 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.03790267 0.03014270 -0.25746291
|
|
14 0.00000000 0.00000000 1.77759905 -0.50659178 0.84785561
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 1.30382271 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77759910 -0.50659178 0.84785562
|
|
18 -0.00000001 -1.30382274 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61018643 1.21843141 3.61522658
|
|
20 0.00000000 0.00000000 3.29110819 -0.21528682 1.02260429
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.31194823 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.29110813 -0.21528682 1.02260429
|
|
24 0.00000000 0.31194823 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35155612 0.10474676 1.86441140
|
|
26 0.00000000 0.00000000 -2.59498660 -5.96141829 -14.50397669
|
|
27 0.00000000 0.00000000 19.13519118 0.26226473 -9.67773866
|
|
28 0.00000000 0.00000000 31.45250247 0.33503944 4.41071942
|
|
29 0.00000000 0.00000000 -0.35878204 -0.03897602 -0.65393800
|
|
30 -1.11878678 0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000001 1.11878676 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.41391916 0.19342795 3.00472652
|
|
33 0.09931983 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 -0.00000000 -0.09931980 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.32893622 -1.12129707 6.06828212
|
|
36 0.47901171 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.00000000 -0.47901170 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.03790169 -0.03014079 -0.25746282
|
|
39 0.00000000 0.00000000 -1.77759410 -0.50659162 -0.84785557
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.30382251 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77759416 -0.50659162 -0.84785557
|
|
43 -0.00000001 -1.30382253 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61018288 1.21843080 -3.61522642
|
|
45 0.00000000 0.00000000 -3.29110440 -0.21528630 -1.02260422
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.31194818 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.29110434 -0.21528630 -1.02260422
|
|
49 0.00000000 0.31194817 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35155358 0.10474628 -1.86441143
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.58207077
|
|
2 -0.07808674
|
|
3 -0.03012687
|
|
4 0.03002512
|
|
5 0.03182361
|
|
6 0.03182400
|
|
7 0.13104111
|
|
8 0.16746075
|
|
9 0.16746100
|
|
10 0.19464222
|
|
11 0.23760762
|
|
12 0.35137894
|
|
13 0.54545626
|
|
14 0.54545799
|
|
15 0.58456030
|
|
16 0.58631539
|
|
17 0.58631562
|
|
18 0.65709835
|
|
19 0.65709870
|
|
20 0.73400130
|
|
21 0.79198495
|
|
22 0.82556953
|
|
23 0.82557112
|
|
24 0.83634642
|
|
25 0.83634681
|
|
26 0.99132039
|
|
27 1.45254205
|
|
28 1.58354774
|
|
29 1.58354802
|
|
30 1.98087488
|
|
31 2.45089073
|
|
32 2.61161618
|
|
33 3.01609543
|
|
34 3.01609563
|
|
35 3.07456329
|
|
36 3.07456495
|
|
37 3.69942418
|
|
38 3.87981134
|
|
39 3.87981346
|
|
40 3.88570609
|
|
41 3.88570624
|
|
42 3.98295299
|
|
43 3.98295322
|
|
44 4.61670158
|
|
45 5.00420280
|
|
46 5.17173020
|
|
47 5.17173040
|
|
48 5.19871941
|
|
49 5.41251515
|
|
50 9.31942182
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8422211843 au
|
|
GIC Ensemble energy: -0.7212430094 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3228822168 au
|
|
Kinetic energy state 2: 0.6974401057 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8716195461 au
|
|
Potential energy state 2: -1.7575916538 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4290528500 au
|
|
Hartree energy state 2: 0.5914156192 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6635582150 au
|
|
Exchange energy state 2: -0.2396520945 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0957760982 au
|
|
Correlation energy state 2: -0.0619055972 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0555844449 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0555844449 au
|
|
|
|
x ensemble derivative state 2: -0.0833766673 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.0833766673 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1091486333 au
|
|
Individual energy state 2: -0.1393845736 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9697640597 au
|
|
|
|
x energy contribution : 0.4239061205 au
|
|
c energy contribution : 0.0338705010 au
|
|
xc energy contribution : 0.4577766215 au
|
|
|
|
x ensemble derivative : -0.1389611122 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1389611122 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 26.3886241781 eV
|
|
|
|
x energy contribution : 11.5350730805 eV
|
|
c energy contribution : 0.9216632778 eV
|
|
xc energy contribution : 12.4567363582 eV
|
|
|
|
x ensemble derivative : -3.7813244651 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -3.7813244651 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 40.906 seconds
|
|
|