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 0.75000000
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2 0.25000000
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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 0.015583 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 0.952923 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.650 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 | 15.3057615875 | -0.7644145396 | -0.0832593328 | 0.088522 | 2.000014 |
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| 2 | -0.9433629462 | -0.4661283635 | -0.0668384829 | 0.042553 | 2.000000 |
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| 3 | -0.9505763664 | -0.4936259527 | -0.0690688262 | 0.014977 | 2.000000 |
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| 4 | -0.9516401079 | -0.5069405872 | -0.0702303638 | 0.000535 | 2.000000 |
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| 5 | -0.9516425520 | -0.5073280728 | -0.0702726465 | 0.000032 | 2.000000 |
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| 6 | -0.9516425585 | -0.5073471207 | -0.0702746117 | 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: -2.1402514374 au
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Kinetic energy: 1.0620690456 au
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Potential energy: -3.2023204829 au
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-------------------------------------------------
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Two-electron energy: 0.4743231646 au
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Coulomb energy: 1.0519448969 au
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Exchange energy: -0.5073471207 au
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Correlation energy: -0.0702746117 au
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-------------------------------------------------
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Electronic energy: -1.6659282728 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9516425585 au
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-------------------------------------------------
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KS HOMO energy: -13.923951 eV
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KS LUMO energy: -1.383733 eV
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KS HOMO-LUMO gap: 12.540218 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 -0.87845536 0.34222450 0.17295991 -0.26658518 0.00000000
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2 -0.28849605 0.17154782 0.03672985 0.47850927 0.00000000
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3 -0.09822084 -1.63521831 0.32937066 3.38172932 0.00000000
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4 -0.00039045 2.24955324 -0.62617561 5.33896777 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01944315
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00113227
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7 -0.01394603 -0.01084203 0.00586527 0.01083925 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.02887030
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00168125
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10 -0.02023026 -0.06872171 0.01702736 0.24250133 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.49144815
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02861935
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13 -0.00242258 -0.61118144 0.15567263 1.38595368 0.00000000
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14 -0.00032383 0.00032238 -0.00797754 0.00735054 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 0.00292717
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17 -0.00032383 0.00032238 -0.00797754 0.00735054 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00017046
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19 -0.00248057 -0.00371153 -0.00764931 0.01928187 0.00000000
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20 -0.00244365 0.01717606 -0.06741325 0.09541466 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 -0.00775488
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23 -0.00244365 0.01717601 -0.06741324 0.09541469 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045160
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25 -0.00618027 -0.00216177 -0.04557865 0.20837146 0.00000000
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26 -0.87845536 -0.34222450 0.17295991 0.26658518 0.00000000
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27 -0.28849605 -0.17154782 0.03672985 -0.47850927 0.00000000
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28 -0.09822084 1.63521831 0.32937066 -3.38172932 0.00000000
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29 -0.00039045 -2.24955324 -0.62617561 -5.33896777 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01944315
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00113227
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32 0.01394603 -0.01084203 -0.00586527 0.01083925 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.02887030
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00168125
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35 0.02023026 -0.06872171 -0.01702736 0.24250133 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.49144815
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02861935
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38 0.00242258 -0.61118144 -0.15567263 1.38595368 0.00000000
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39 -0.00032383 -0.00032238 -0.00797754 -0.00735054 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 -0.00292717
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42 -0.00032383 -0.00032238 -0.00797754 -0.00735054 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017046
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44 -0.00248057 0.00371153 -0.00764931 -0.01928187 0.00000000
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45 -0.00244365 -0.01717606 -0.06741325 -0.09541466 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 0.00775488
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48 -0.00244365 -0.01717601 -0.06741324 -0.09541469 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00045160
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50 -0.00618027 0.00216177 -0.04557865 -0.20837146 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50783176 0.00000000 0.00000000 0.60182969
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2 0.00000000 -0.22575645 0.00000000 0.00000000 0.97278506
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3 0.00000000 1.99154625 0.00000000 0.00000000 -1.62916069
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4 0.00000000 -0.70599862 0.00000000 0.00000000 0.22576656
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5 0.00113227 0.00000000 -0.01218346 0.00070010 0.00000000
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6 -0.01944315 0.00000000 -0.00070010 -0.01218346 0.00000000
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7 0.00000000 0.00271464 0.00000000 0.00000000 0.00620780
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8 0.00168125 0.00000000 0.32974343 -0.01894813 0.00000000
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9 -0.02887030 0.00000000 0.01894812 0.32974348 0.00000000
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10 0.00000000 -0.16909205 0.00000000 0.00000000 -0.06995399
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11 0.02861935 0.00000000 2.93766192 -0.16880754 0.00000000
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12 -0.49144815 0.00000000 0.16880754 2.93766199 0.00000000
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13 0.00000000 -1.39398438 0.00000000 0.00000000 -1.98928798
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14 0.00000000 -0.03062161 0.00000000 0.00000000 0.04489106
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15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00017046 0.00000000 -0.00043243 0.00002485 0.00000000
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17 0.00000000 -0.03062161 0.00000000 0.00000000 0.04489106
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18 -0.00292717 0.00000000 -0.00002485 -0.00043243 0.00000000
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19 0.00000000 -0.03732065 0.00000000 0.00000000 0.05984141
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20 0.00000000 -0.22621400 0.00000000 0.00000000 0.52701091
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00045160 0.00000000 0.33702428 -0.01936651 0.00000000
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23 0.00000000 -0.22621402 0.00000000 0.00000000 0.52701090
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24 0.00775484 0.00000000 0.01936650 0.33702432 0.00000000
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25 0.00000000 -0.55504479 0.00000000 0.00000000 0.22038874
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26 0.00000000 -0.50783176 0.00000000 0.00000000 0.60182969
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27 0.00000000 -0.22575645 0.00000000 0.00000000 0.97278506
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28 0.00000000 1.99154625 0.00000000 0.00000000 -1.62916069
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29 0.00000000 -0.70599862 0.00000000 0.00000000 0.22576656
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30 0.00113227 0.00000000 0.01218346 -0.00070010 0.00000000
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31 -0.01944315 0.00000000 0.00070010 0.01218346 0.00000000
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32 0.00000000 -0.00271464 0.00000000 0.00000000 -0.00620780
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33 0.00168125 0.00000000 -0.32974343 0.01894813 0.00000000
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34 -0.02887030 0.00000000 -0.01894812 -0.32974348 0.00000000
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35 0.00000000 0.16909205 0.00000000 0.00000000 0.06995399
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36 0.02861935 0.00000000 -2.93766192 0.16880754 0.00000000
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37 -0.49144815 0.00000000 -0.16880754 -2.93766199 0.00000000
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38 0.00000000 1.39398438 0.00000000 0.00000000 1.98928798
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39 0.00000000 -0.03062161 0.00000000 0.00000000 0.04489106
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40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00017046 0.00000000 -0.00043243 0.00002485 0.00000000
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42 0.00000000 -0.03062161 0.00000000 0.00000000 0.04489106
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43 0.00292717 0.00000000 -0.00002485 -0.00043243 0.00000000
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44 0.00000000 -0.03732065 0.00000000 0.00000000 0.05984141
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45 0.00000000 -0.22621400 0.00000000 0.00000000 0.52701091
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00045160 0.00000000 0.33702428 -0.01936651 0.00000000
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48 0.00000000 -0.22621402 0.00000000 0.00000000 0.52701090
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49 -0.00775484 0.00000000 0.01936650 0.33702432 0.00000000
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50 0.00000000 -0.55504479 0.00000000 0.00000000 0.22038874
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11 12 13 14 15
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1 -0.47980106 0.85748889 0.00000004 0.00000000 0.06694506
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2 -3.15061205 2.56815263 -0.00000007 -0.00000001 -0.64521835
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3 -64.24814602 -81.79342242 -0.00000008 -0.00000001 -2.12936960
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4 -3.66499385 0.67817628 0.00000002 0.00000000 0.37825793
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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 -0.00525470 -0.04159555 -0.00000000 -0.00000000 -0.06868103
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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 -1.35883607 -0.67930029 0.00000002 0.00000000 0.35521215
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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 -15.37362566 -16.97579371 0.00000018 0.00000002 1.77031072
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14 0.01320618 0.08244389 -0.02745076 -0.00022342 0.06596125
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15 -0.00000000 0.00000000 0.00025798 -0.03169737 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01320618 0.08244389 0.02745077 0.00022342 0.06596124
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04948861 0.02821889 0.00000000 0.00000000 0.07992689
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20 0.50753236 2.01618529 0.46881809 0.00381566 0.36745028
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21 -0.00000000 -0.00000001 -0.00440595 0.54134451 -0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.50753236 2.01618537 -0.46881812 -0.00381566 0.36745033
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.31686313 1.56563132 0.00000011 0.00000001 1.89408271
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26 0.47980106 -0.85748889 0.00000004 0.00000000 0.06694506
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27 3.15061205 -2.56815263 -0.00000007 -0.00000001 -0.64521835
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28 64.24814602 81.79342242 -0.00000008 -0.00000001 -2.12936960
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29 3.66499385 -0.67817628 0.00000002 0.00000000 0.37825793
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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 -0.00525470 -0.04159555 0.00000000 0.00000000 0.06868103
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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 -1.35883607 -0.67930029 -0.00000002 -0.00000000 -0.35521215
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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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|
|
6 -0.69137924 -0.03357664 -0.59789055 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26602349 -0.09990065
|
|
8 -0.02612566 3.25970290 -0.18306006 0.00000000 0.00000000
|
|
9 0.47372830 0.18306006 3.25970289 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97688904 0.67890346
|
|
11 0.00623715 0.74304752 -0.04172844 0.00000000 0.00000000
|
|
12 -0.11309623 0.04172844 0.74304752 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86531141 0.38024500
|
|
14 0.00000000 0.00000000 0.00000000 0.00956203 -1.77523103
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 -0.03380986 1.01454637 -0.05697541 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00956205 -1.77523103
|
|
18 0.61306355 0.05697541 1.01454636 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64654978 -1.24214569
|
|
20 0.00000000 0.00000000 0.00000000 0.26317788 -1.39185467
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.02042186 1.01573973 -0.05704243 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26317787 -1.39185468
|
|
24 -0.37030309 0.05704243 1.01573973 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76245162 -0.88983953
|
|
26 0.00000000 0.00000000 0.00000000 3.98778121 -4.81728596
|
|
27 0.00000000 0.00000000 0.00000000 20.02501703 3.96189544
|
|
28 0.00000000 0.00000000 0.00000000 10.57043081 1.99021962
|
|
29 0.00000000 0.00000000 0.00000000 0.74178933 -0.16254135
|
|
30 0.03812890 0.59789055 -0.03357664 0.00000000 0.00000000
|
|
31 -0.69137924 0.03357664 0.59789055 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26602349 0.09990065
|
|
33 -0.02612566 -3.25970290 0.18306006 0.00000000 0.00000000
|
|
34 0.47372830 -0.18306006 -3.25970289 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97688904 -0.67890346
|
|
36 0.00623715 -0.74304752 0.04172844 0.00000000 0.00000000
|
|
37 -0.11309623 -0.04172844 -0.74304752 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86531141 -0.38024500
|
|
39 0.00000000 0.00000000 0.00000000 -0.00956203 -1.77523103
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.03380986 1.01454637 -0.05697541 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00956205 -1.77523103
|
|
43 -0.61306355 0.05697541 1.01454636 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64654978 -1.24214569
|
|
45 0.00000000 0.00000000 0.00000000 -0.26317788 -1.39185467
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
47 -0.02042186 1.01573973 -0.05704243 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26317787 -1.39185468
|
|
49 0.37030309 0.05704243 1.01573973 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76245162 -0.88983953
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.61571152 -5.87527188 14.48665690
|
|
2 0.00000000 0.00000000 -18.89399168 0.19938419 9.68424617
|
|
3 0.00000000 0.00000000 -31.11710568 0.30129492 -4.32626901
|
|
4 0.00000000 0.00000000 0.35977114 -0.03624853 0.65013075
|
|
5 1.12186136 0.06357672 0.00000000 0.00000000 0.00000000
|
|
6 0.06357672 -1.12186136 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39919161 -0.18388088 3.00672882
|
|
8 -0.11597612 -0.00657245 0.00000000 0.00000000 0.00000000
|
|
9 -0.00657245 0.11597612 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.21399775 1.09625229 6.06433310
|
|
11 -0.47846485 -0.02711496 0.00000000 0.00000000 0.00000000
|
|
12 -0.02711496 0.47846485 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.96800259 0.02077230 -0.24374760
|
|
14 0.00000000 0.00000000 1.77561212 -0.47389143 0.84161681
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 1.29350834 0.07330409 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77561213 -0.47389143 0.84161681
|
|
18 0.07330409 -1.29350834 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.63061243 1.23767979 3.60781848
|
|
20 0.00000000 0.00000000 3.26550393 -0.19068075 1.01172126
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.31475900 -0.01783763 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.26550393 -0.19068075 1.01172126
|
|
24 -0.01783763 0.31475900 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35351663 0.11352557 1.85448410
|
|
26 0.00000000 0.00000000 -2.61571152 -5.87527188 -14.48665690
|
|
27 0.00000000 0.00000000 18.89399168 0.19938419 -9.68424617
|
|
28 0.00000000 0.00000000 31.11710568 0.30129492 4.32626901
|
|
29 0.00000000 0.00000000 -0.35977114 -0.03624853 -0.65013075
|
|
30 -1.12186136 -0.06357672 0.00000000 0.00000000 0.00000000
|
|
31 -0.06357672 1.12186136 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39919161 0.18388088 3.00672882
|
|
33 0.11597612 0.00657245 0.00000000 0.00000000 0.00000000
|
|
34 0.00657245 -0.11597612 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.21399775 -1.09625229 6.06433310
|
|
36 0.47846485 0.02711496 0.00000000 0.00000000 0.00000000
|
|
37 0.02711496 -0.47846485 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.96800259 -0.02077230 -0.24374760
|
|
39 0.00000000 0.00000000 -1.77561212 -0.47389143 -0.84161681
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.29350834 0.07330409 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77561213 -0.47389143 -0.84161681
|
|
43 0.07330409 -1.29350834 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.63061243 1.23767979 -3.60781848
|
|
45 0.00000000 0.00000000 -3.26550393 -0.19068075 -1.01172126
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 -0.31475900 -0.01783763 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.26550393 -0.19068075 -1.01172126
|
|
49 -0.01783763 0.31475900 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35351663 0.11352557 -1.85448410
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.51169577
|
|
2 -0.05085124
|
|
3 -0.02136842
|
|
4 0.04131742
|
|
5 0.05325647
|
|
6 0.05325649
|
|
7 0.14638143
|
|
8 0.18245946
|
|
9 0.18245949
|
|
10 0.20715325
|
|
11 0.25595938
|
|
12 0.36907101
|
|
13 0.56965857
|
|
14 0.56965865
|
|
15 0.61279224
|
|
16 0.62679295
|
|
17 0.62679296
|
|
18 0.68324048
|
|
19 0.68324050
|
|
20 0.75980757
|
|
21 0.82255628
|
|
22 0.85114473
|
|
23 0.85114490
|
|
24 0.86103244
|
|
25 0.86103246
|
|
26 1.01926407
|
|
27 1.49415996
|
|
28 1.62274037
|
|
29 1.62274040
|
|
30 2.01780180
|
|
31 2.49808088
|
|
32 2.66062250
|
|
33 3.08960872
|
|
34 3.08960873
|
|
35 3.13424639
|
|
36 3.13424759
|
|
37 3.76468798
|
|
38 3.93638300
|
|
39 3.93638509
|
|
40 3.94383951
|
|
41 3.94383953
|
|
42 4.03672364
|
|
43 4.03672366
|
|
44 4.67328732
|
|
45 5.05749746
|
|
46 5.23972573
|
|
47 5.23972578
|
|
48 5.25882796
|
|
49 5.48115088
|
|
50 9.38788750
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9516425585 au
|
|
GIC Ensemble energy: -0.8428154751 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2478634164 au
|
|
Kinetic energy state 2: 0.5046859330 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7828314144 au
|
|
Potential energy state 2: -1.4607876884 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3855638737 au
|
|
Hartree energy state 2: 0.4867977849 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6318952039 au
|
|
Exchange energy state 2: -0.1337028776 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0788085632 au
|
|
Correlation energy state 2: -0.0450742354 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0372510207 au
|
|
c ensemble derivative state 1: -0.0018565283 au
|
|
xc ensemble derivative state 1: 0.0353944924 au
|
|
|
|
x ensemble derivative state 2: -0.1117530620 au
|
|
c ensemble derivative state 2: 0.0055695850 au
|
|
xc ensemble derivative state 2: -0.1061834771 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1104276847 au
|
|
Individual energy state 2: -0.0399788462 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0704488385 au
|
|
|
|
x energy contribution : 0.4981923263 au
|
|
c energy contribution : 0.0337343278 au
|
|
xc energy contribution : 0.5319266542 au
|
|
|
|
x ensemble derivative : -0.1490040827 au
|
|
c ensemble derivative : 0.0074261133 au
|
|
xc ensemble derivative : -0.1415779694 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 29.1283965593 eV
|
|
|
|
x energy contribution : 13.5565037045 eV
|
|
c energy contribution : 0.9179578166 eV
|
|
xc energy contribution : 14.4744615211 eV
|
|
|
|
x ensemble derivative : -4.0546076134 eV
|
|
c ensemble derivative : 0.2020748348 eV
|
|
xc ensemble derivative : -3.8525327786 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 97.162 seconds
|
|
|