940 lines
60 KiB
Plaintext
940 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.90000000
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2 0.10000000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.020050 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 0.938502 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.428 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 | 16.4595202220 | -0.7884424758 | -0.0964362595 | 0.050257 | 2.000018 |
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| 2 | -1.0662101819 | -0.5196605747 | -0.0817315205 | 0.029100 | 2.000000 |
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| 3 | -1.0678672853 | -0.5294366065 | -0.0825966206 | 0.012198 | 2.000000 |
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| 4 | -1.0682817995 | -0.5335825172 | -0.0830352957 | 0.002306 | 2.000000 |
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| 5 | -1.0682959276 | -0.5350795132 | -0.0831720025 | 0.000036 | 2.000000 |
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| 6 | -1.0682959379 | -0.5350715907 | -0.0831725290 | 0.000002 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.3462814776 au
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Kinetic energy: 1.0837619460 au
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Potential energy: -3.4300434235 au
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-------------------------------------------------
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Two-electron energy: 0.5636998253 au
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Coulomb energy: 1.1819439450 au
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Exchange energy: -0.5350715907 au
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Correlation energy: -0.0831725290 au
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-------------------------------------------------
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Electronic energy: -1.7825816522 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0682959379 au
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-------------------------------------------------
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KS HOMO energy: -11.884494 eV
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KS LUMO energy: -0.663827 eV
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KS HOMO-LUMO gap: 11.220667 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 -0.83697287 0.26234652 -0.14340651 0.25453403 0.00000000
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2 -0.28301524 0.19400984 -0.02302162 -0.67370583 0.00000000
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3 -0.11475672 -1.24398002 -0.45933066 -5.08588593 0.00000000
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4 -0.00282681 3.13582351 0.66993935 -5.05101307 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112152
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01946378
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7 -0.01182743 -0.00801735 -0.00548383 -0.01113588 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00061959
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.01075293
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10 -0.01450517 -0.03950963 -0.00677737 -0.30965081 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02892235
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50194297
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13 -0.00103150 -0.42261159 -0.09022530 -1.88445377 0.00000000
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14 -0.00009134 0.00126084 0.01020766 -0.00892504 0.00000000
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15 0.00000001 -0.00000000 0.00000000 -0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012883
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17 -0.00009144 0.00126088 0.01020763 -0.00892499 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00223582
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19 -0.00139358 -0.00029071 0.01072232 -0.02233505 0.00000000
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20 -0.00459508 0.03558936 0.08236012 -0.10467626 0.00000000
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21 0.00000001 -0.00000001 -0.00000000 -0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020863
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23 -0.00459517 0.03558954 0.08236019 -0.10467609 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00362077
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25 -0.00498452 0.02685168 0.07706008 -0.25476932 0.00000000
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26 -0.83697287 -0.26234652 -0.14340651 -0.25453403 0.00000000
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27 -0.28301524 -0.19400984 -0.02302162 0.67370583 0.00000000
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28 -0.11475672 1.24398002 -0.45933066 5.08588593 0.00000000
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29 -0.00282681 -3.13582351 0.66993935 5.05101307 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112152
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01946378
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32 0.01182743 -0.00801735 0.00548383 -0.01113588 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00061959
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01075293
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35 0.01450517 -0.03950963 0.00677737 -0.30965081 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02892235
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50194297
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38 0.00103150 -0.42261159 0.09022530 -1.88445377 0.00000000
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39 -0.00009134 -0.00126084 0.01020766 0.00892504 0.00000000
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40 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012883
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42 -0.00009144 -0.00126088 0.01020763 0.00892499 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00223582
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44 -0.00139358 0.00029071 0.01072232 0.02233505 0.00000000
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45 -0.00459508 -0.03558936 0.08236012 0.10467626 0.00000000
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46 0.00000001 0.00000001 -0.00000000 0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00020863
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48 -0.00459517 -0.03558954 0.08236019 0.10467609 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00362077
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50 -0.00498452 -0.02685168 0.07706008 0.25476932 0.00000000
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6 7 8 9 10
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1 0.00000000 0.52266859 0.00000000 0.00000000 0.61145724
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2 0.00000000 0.22068303 0.00000000 0.00000000 0.99821110
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3 0.00000000 -2.01618364 0.00000000 0.00000000 -1.69178926
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4 0.00000000 0.67314502 0.00000000 0.00000000 0.22958929
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5 0.01946376 0.00000000 -0.00078407 0.01344639 0.00000000
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6 0.00112152 0.00000000 0.01344638 0.00078407 0.00000000
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7 0.00000000 -0.00480974 0.00000000 0.00000000 0.00588542
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8 0.01075289 0.00000000 0.01990290 -0.34132444 0.00000000
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9 0.00061959 0.00000000 -0.34132444 -0.01990290 0.00000000
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10 0.00000000 0.17611019 0.00000000 0.00000000 -0.07159414
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11 0.50194302 0.00000000 0.17333080 -2.97253303 0.00000000
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12 0.02892235 0.00000000 -2.97253289 -0.17333081 0.00000000
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13 0.00000000 1.44841755 0.00000000 0.00000000 -1.99573861
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14 0.00000000 0.03189046 0.00000000 0.00000000 0.04696132
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00223582 0.00000000 -0.00000948 0.00016261 0.00000000
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17 0.00000000 0.03189050 0.00000000 0.00000000 0.04696137
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18 0.00012883 0.00000000 0.00016261 0.00000948 0.00000000
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19 0.00000000 0.03826374 0.00000000 0.00000000 0.06140241
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20 0.00000000 0.23376603 0.00000000 0.00000000 0.55127802
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21 0.00000000 0.00000001 0.00000000 0.00000000 0.00000002
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22 -0.00362091 0.00000000 0.02065568 -0.35423416 0.00000000
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23 0.00000000 0.23376596 0.00000000 0.00000000 0.55127771
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24 -0.00020864 0.00000000 -0.35423411 -0.02065568 0.00000000
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25 0.00000000 0.59221644 0.00000000 0.00000000 0.23294030
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26 0.00000000 0.52266859 0.00000000 0.00000000 0.61145724
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27 0.00000000 0.22068303 0.00000000 0.00000000 0.99821110
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28 0.00000000 -2.01618364 0.00000000 0.00000000 -1.69178926
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29 0.00000000 0.67314502 0.00000000 0.00000000 0.22958929
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30 0.01946376 0.00000000 0.00078407 -0.01344639 0.00000000
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31 0.00112152 0.00000000 -0.01344638 -0.00078407 0.00000000
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32 0.00000000 0.00480974 0.00000000 0.00000000 -0.00588542
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33 0.01075289 0.00000000 -0.01990290 0.34132444 0.00000000
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34 0.00061959 0.00000000 0.34132444 0.01990290 0.00000000
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35 0.00000000 -0.17611019 0.00000000 0.00000000 0.07159414
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36 0.50194302 0.00000000 -0.17333080 2.97253303 0.00000000
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37 0.02892235 0.00000000 2.97253289 0.17333081 0.00000000
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38 0.00000000 -1.44841755 0.00000000 0.00000000 1.99573861
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39 0.00000000 0.03189046 0.00000000 0.00000000 0.04696132
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 -0.00223582 0.00000000 -0.00000948 0.00016261 0.00000000
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42 0.00000000 0.03189050 0.00000000 0.00000000 0.04696137
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43 -0.00012883 0.00000000 0.00016261 0.00000948 0.00000000
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44 0.00000000 0.03826374 0.00000000 0.00000000 0.06140241
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45 0.00000000 0.23376603 0.00000000 0.00000000 0.55127802
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46 0.00000000 0.00000001 0.00000000 0.00000000 0.00000002
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47 0.00362091 0.00000000 0.02065568 -0.35423416 0.00000000
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48 0.00000000 0.23376596 0.00000000 0.00000000 0.55127771
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49 0.00020864 0.00000000 -0.35423411 -0.02065568 0.00000000
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50 0.00000000 0.59221644 0.00000000 0.00000000 0.23294030
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11 12 13 14 15
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1 -0.41587871 -0.88937132 0.00000029 0.00000000 0.06297776
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2 -3.12167909 -2.85908010 0.00000092 0.00000001 -0.70735074
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3 -70.45353245 77.28389586 -0.00000156 -0.00000000 -2.05475977
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4 -3.41648977 -0.86398800 0.00000009 -0.00000000 0.36315862
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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 -0.00922372 0.04106791 0.00000001 0.00000000 -0.06761682
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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 -1.46476653 0.57543469 -0.00000015 -0.00000000 0.37933118
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -16.64717494 15.88068485 -0.00000202 -0.00000001 1.78933511
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14 0.01954702 -0.08343892 0.02973890 0.00357032 0.06489841
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15 0.00000000 0.00000001 0.00412265 -0.03433940 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01954697 -0.08343900 -0.02973873 -0.00357032 0.06489836
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.05155792 -0.03493278 0.00000009 0.00000000 0.07985478
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20 0.65135951 -2.02192537 -0.46638976 -0.05599299 0.34369740
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21 0.00000001 -0.00000002 -0.06465514 0.53854152 -0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.65135932 -2.02192505 0.46639153 0.05599300 0.34369774
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.23961065 -1.63031866 -0.00000033 -0.00000001 1.90990835
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26 0.41587871 0.88937132 0.00000029 0.00000000 0.06297776
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27 3.12167909 2.85908010 0.00000092 0.00000001 -0.70735074
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28 70.45353245 -77.28389586 -0.00000156 -0.00000000 -2.05475977
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29 3.41648977 0.86398800 0.00000009 -0.00000000 0.36315862
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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 -0.00922372 0.04106791 -0.00000001 -0.00000000 0.06761682
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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 -1.46476653 0.57543469 0.00000015 0.00000000 -0.37933118
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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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|
|
3 0.00000000 0.00000000 0.00000000 -10.54172017 1.97661784
|
|
4 0.00000000 0.00000000 0.00000000 -0.73683498 -0.16158511
|
|
5 0.69075626 -0.03326825 -0.58742231 0.00000000 0.00000000
|
|
6 0.03916907 0.58742237 -0.03326825 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25485023 -0.10223309
|
|
8 -0.47178001 0.18366170 3.24294143 0.00000000 0.00000000
|
|
9 -0.02675211 -3.24294155 0.18366170 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.96867249 0.69203383
|
|
11 0.11226637 0.04148659 0.73253464 0.00000000 0.00000000
|
|
12 0.00636602 -0.73253469 0.04148658 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85527589 0.37434329
|
|
14 0.00000000 0.00000000 0.00000000 0.01195655 -1.77866110
|
|
15 0.00000000 0.00000000 0.00000000 0.00000003 -0.00000001
|
|
16 -0.61319447 0.05809859 1.02585533 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01195611 -1.77866099
|
|
18 -0.03477096 -1.02585527 0.05809859 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65536631 -1.21322212
|
|
20 0.00000000 0.00000000 0.00000000 0.26634869 -1.38286255
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000000
|
|
22 0.36826242 0.05699294 1.00633269 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26634895 -1.38286258
|
|
24 0.02088218 -1.00633274 0.05699294 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75470712 -0.88309824
|
|
26 0.00000000 0.00000000 0.00000000 4.01084292 -4.86185605
|
|
27 0.00000000 0.00000000 0.00000000 20.00643100 3.94781024
|
|
28 0.00000000 0.00000000 0.00000000 10.54172017 1.97661784
|
|
29 0.00000000 0.00000000 0.00000000 0.73683498 -0.16158511
|
|
30 0.69075626 0.03326825 0.58742231 0.00000000 0.00000000
|
|
31 0.03916907 -0.58742237 0.03326825 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25485023 0.10223309
|
|
33 -0.47178001 -0.18366170 -3.24294143 0.00000000 0.00000000
|
|
34 -0.02675211 3.24294155 -0.18366170 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96867249 -0.69203383
|
|
36 0.11226637 -0.04148659 -0.73253464 0.00000000 0.00000000
|
|
37 0.00636602 0.73253469 -0.04148658 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85527589 -0.37434329
|
|
39 0.00000000 0.00000000 0.00000000 -0.01195655 -1.77866110
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00000001
|
|
41 0.61319447 0.05809859 1.02585533 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01195611 -1.77866099
|
|
43 0.03477096 -1.02585527 0.05809859 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65536631 -1.21322212
|
|
45 0.00000000 0.00000000 0.00000000 -0.26634869 -1.38286255
|
|
46 0.00000000 0.00000000 0.00000000 0.00000002 0.00000000
|
|
47 -0.36826242 0.05699294 1.00633269 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26634895 -1.38286258
|
|
49 -0.02088218 -1.00633274 0.05699294 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75470712 -0.88309824
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63333837 -5.79589860 14.46869257
|
|
2 0.00000000 0.00000000 -18.66229526 0.14299056 9.69293096
|
|
3 0.00000000 0.00000000 -30.79442509 0.27092598 -4.24076171
|
|
4 0.00000000 0.00000000 0.36025045 -0.03380600 0.64628582
|
|
5 0.06342494 1.12704712 0.00000000 0.00000000 0.00000000
|
|
6 -1.12704709 0.06342494 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.38384445 -0.17403209 3.00870905
|
|
8 -0.00752462 -0.13371078 0.00000000 0.00000000 0.00000000
|
|
9 0.13371080 -0.00752462 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.10451073 1.07166765 6.06111751
|
|
11 -0.02695697 -0.47901924 0.00000000 0.00000000 0.00000000
|
|
12 0.47901928 -0.02695696 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.90113448 0.01188980 -0.22977339
|
|
14 0.00000000 0.00000000 1.77348888 -0.44364137 0.83528284
|
|
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
|
|
16 0.07228839 1.28454854 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77348858 -0.44364133 0.83528283
|
|
18 -1.28454858 0.07228838 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.64997376 1.25422358 3.60009951
|
|
20 0.00000000 0.00000000 3.24011863 -0.16834992 1.00069169
|
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
|
22 -0.01791481 -0.31834218 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.24011876 -0.16834994 1.00069169
|
|
24 0.31834221 -0.01791481 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35446674 0.12062431 1.84471952
|
|
26 0.00000000 0.00000000 -2.63333837 -5.79589860 -14.46869257
|
|
27 0.00000000 0.00000000 18.66229526 0.14299056 -9.69293096
|
|
28 0.00000000 0.00000000 30.79442509 0.27092598 4.24076171
|
|
29 0.00000000 0.00000000 -0.36025045 -0.03380600 -0.64628582
|
|
30 -0.06342494 -1.12704712 0.00000000 0.00000000 0.00000000
|
|
31 1.12704709 -0.06342494 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.38384445 0.17403209 3.00870905
|
|
33 0.00752462 0.13371078 0.00000000 0.00000000 0.00000000
|
|
34 -0.13371080 0.00752462 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.10451073 -1.07166765 6.06111751
|
|
36 0.02695697 0.47901924 0.00000000 0.00000000 0.00000000
|
|
37 -0.47901928 0.02695696 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.90113448 -0.01188980 -0.22977339
|
|
39 0.00000000 0.00000000 -1.77348888 -0.44364137 -0.83528284
|
|
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
|
|
41 0.07228839 1.28454854 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77348858 -0.44364133 -0.83528283
|
|
43 -1.28454858 0.07228838 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.64997376 1.25422358 -3.60009951
|
|
45 0.00000000 0.00000000 -3.24011863 -0.16834992 -1.00069169
|
|
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
|
|
47 -0.01791481 -0.31834218 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.24011876 -0.16834994 -1.00069169
|
|
49 0.31834221 -0.01791481 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35446674 0.12062431 -1.84471952
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.43674710
|
|
2 -0.02439520
|
|
3 -0.00738006
|
|
4 0.06185098
|
|
5 0.07862016
|
|
6 0.07862043
|
|
7 0.16917709
|
|
8 0.20388111
|
|
9 0.20388125
|
|
10 0.22519275
|
|
11 0.28177571
|
|
12 0.39450557
|
|
13 0.59826649
|
|
14 0.59826651
|
|
15 0.64672613
|
|
16 0.67431553
|
|
17 0.67431599
|
|
18 0.71332093
|
|
19 0.71332106
|
|
20 0.79131690
|
|
21 0.85953438
|
|
22 0.87961219
|
|
23 0.87961228
|
|
24 0.89009622
|
|
25 0.89009635
|
|
26 1.05234281
|
|
27 1.54173012
|
|
28 1.66738557
|
|
29 1.66738596
|
|
30 2.05954007
|
|
31 2.55124953
|
|
32 2.71476275
|
|
33 3.17046469
|
|
34 3.17046523
|
|
35 3.20105546
|
|
36 3.20105669
|
|
37 3.83542686
|
|
38 3.99874081
|
|
39 3.99874299
|
|
40 4.00759595
|
|
41 4.00759634
|
|
42 4.09518869
|
|
43 4.09518907
|
|
44 4.73504603
|
|
45 5.11740497
|
|
46 5.31356518
|
|
47 5.31356596
|
|
48 5.32451458
|
|
49 5.55561179
|
|
50 9.46141002
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0682959379 au
|
|
GIC Ensemble energy: -1.0084607238 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1663623347 au
|
|
Kinetic energy state 2: 0.3403584470 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6808854474 au
|
|
Potential energy state 2: -1.1724652084 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3358906606 au
|
|
Hartree energy state 2: 0.3951045546 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5914604759 au
|
|
Exchange energy state 2: -0.0275716243 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0883195265 au
|
|
Correlation energy state 2: -0.0371784596 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0164388506 au
|
|
c ensemble derivative state 1: -0.0008217136 au
|
|
xc ensemble derivative state 1: 0.0156171371 au
|
|
|
|
x ensemble derivative state 2: -0.1479496557 au
|
|
c ensemble derivative state 2: 0.0073954221 au
|
|
xc ensemble derivative state 2: -0.1405542336 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1285096031 au
|
|
Individual energy state 2: 0.0719791899 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2004887930 au
|
|
|
|
x energy contribution : 0.5638888515 au
|
|
c energy contribution : 0.0511410669 au
|
|
xc energy contribution : 0.6150299185 au
|
|
|
|
x ensemble derivative : -0.1643885063 au
|
|
c ensemble derivative : 0.0082171356 au
|
|
xc ensemble derivative : -0.1561713707 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 32.6669639601 eV
|
|
|
|
x energy contribution : 15.3441972113 eV
|
|
c energy contribution : 1.3916193135 eV
|
|
xc energy contribution : 16.7358165249 eV
|
|
|
|
x ensemble derivative : -4.4732391027 eV
|
|
c ensemble derivative : 0.2235996501 eV
|
|
xc ensemble derivative : -4.2496394526 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 72.534 seconds
|
|
|