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 0.70000000
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2 0.30000000
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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 0.014470 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 0.868112 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.415 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 14.9644651806 | -0.6935649094 | -0.1009928752 | 0.106316 | 2.000013 |
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| 2 | -0.8696308323 | -0.4008541803 | -0.0769786075 | 0.049540 | 2.000000 |
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| 3 | -0.8815126813 | -0.4340177690 | -0.0808178716 | 0.015910 | 2.000000 |
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| 4 | -0.8830208659 | -0.4501234926 | -0.0827669305 | 0.000407 | 2.000000 |
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| 5 | -0.8830224860 | -0.4499265709 | -0.0827584135 | 0.000058 | 2.000000 |
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| 6 | -0.8830224977 | -0.4499586195 | -0.0827618634 | 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: -2.0656640279 au
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Kinetic energy: 1.0326728264 au
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Potential energy: -3.0983368543 au
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-------------------------------------------------
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Two-electron energy: 0.4683558159 au
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Coulomb energy: 1.0010762988 au
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Exchange energy: -0.4499586195 au
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Correlation energy: -0.0827618634 au
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-------------------------------------------------
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Electronic energy: -1.5973082120 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8830224977 au
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-------------------------------------------------
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KS HOMO energy: -14.122996 eV
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KS LUMO energy: -1.463931 eV
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KS HOMO-LUMO gap: 12.659066 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 0.87868446 0.34817390 -0.17823539 -0.26482462 0.00000000
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2 0.28867593 0.16782496 -0.04261691 0.46582737 0.00000000
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3 0.09718918 -1.46245323 -0.30873872 3.29048844 0.00000000
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4 0.00025794 2.15749117 0.62040284 5.36265290 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01935265
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00110597
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7 0.01430459 -0.01097772 -0.00596691 0.01070961 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.03050483
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00174329
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10 0.02107670 -0.06968108 -0.01788805 0.23884294 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.49045336
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02802849
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13 0.00287491 -0.58237131 -0.15454586 1.35258050 0.00000000
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14 0.00040397 0.00018677 0.00754490 0.00703806 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 0.00302007
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17 0.00040396 0.00018678 0.00754493 0.00703806 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00017259
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19 0.00259691 -0.00410644 0.00704593 0.01905370 0.00000000
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20 0.00241711 0.01315107 0.06347623 0.09147762 0.00000000
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21 0.00000001 0.00000003 0.00000001 -0.00000002 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00760592
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23 0.00241700 0.01315055 0.06347607 0.09147794 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00043466
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25 0.00626570 -0.00671332 0.04154550 0.20338793 0.00000000
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26 0.87868446 -0.34817390 -0.17823539 0.26482462 0.00000000
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27 0.28867593 -0.16782496 -0.04261691 -0.46582737 0.00000000
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28 0.09718918 1.46245323 -0.30873872 -3.29048844 0.00000000
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29 0.00025794 -2.15749117 0.62040284 -5.36265290 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01935265
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00110597
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32 -0.01430459 -0.01097772 0.00596691 0.01070961 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.03050483
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00174329
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35 -0.02107670 -0.06968108 0.01788805 0.23884294 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.49045336
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02802849
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38 -0.00287491 -0.58237131 0.15454586 1.35258050 0.00000000
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39 0.00040397 -0.00018677 0.00754490 -0.00703806 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 -0.00302007
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42 0.00040396 -0.00018678 0.00754493 -0.00703806 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017259
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44 0.00259691 0.00410644 0.00704593 -0.01905370 0.00000000
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45 0.00241711 -0.01315107 0.06347623 -0.09147762 0.00000000
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46 0.00000001 -0.00000003 0.00000001 0.00000002 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00760592
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48 0.00241700 -0.01315055 0.06347607 -0.09147794 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00043466
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50 0.00626570 0.00671332 0.04154550 -0.20338793 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50876630 0.00000000 0.00000000 -0.59570526
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2 0.00000000 -0.23359816 0.00000000 0.00000000 -0.96835916
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3 0.00000000 1.99905031 0.00000000 0.00000000 1.60994728
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4 0.00000000 -0.71094970 0.00000000 0.00000000 -0.22270852
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5 0.00110597 0.00000000 0.01200825 0.00068811 0.00000000
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6 -0.01935266 0.00000000 0.00068811 -0.01200828 0.00000000
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7 0.00000000 0.00248500 0.00000000 0.00000000 -0.00626972
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8 0.00174330 0.00000000 -0.32766952 -0.01877656 0.00000000
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9 -0.03050485 0.00000000 -0.01877654 0.32766996 0.00000000
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10 0.00000000 -0.16830530 0.00000000 0.00000000 0.07066485
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11 0.02802849 0.00000000 -2.93172796 -0.16799766 0.00000000
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12 -0.49045335 0.00000000 -0.16799760 2.93172885 0.00000000
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13 0.00000000 -1.37382989 0.00000000 0.00000000 1.99734891
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14 0.00000000 -0.03065287 0.00000000 0.00000000 -0.04443660
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00017259 0.00000000 0.00037519 0.00002150 0.00000000
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17 0.00000000 -0.03065284 0.00000000 0.00000000 -0.04443655
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18 -0.00302008 0.00000000 0.00002150 -0.00037519 0.00000000
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19 0.00000000 -0.03756712 0.00000000 0.00000000 -0.05929986
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20 0.00000000 -0.22857553 0.00000000 0.00000000 -0.52284008
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21 0.00000000 0.00000002 0.00000000 0.00000000 0.00000003
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22 -0.00043467 0.00000000 -0.33405842 -0.01914267 0.00000000
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23 0.00000000 -0.22857577 0.00000000 0.00000000 -0.52284057
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24 0.00760595 0.00000000 -0.01914264 0.33405890 0.00000000
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25 0.00000000 -0.55250780 0.00000000 0.00000000 -0.21666222
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26 0.00000000 -0.50876630 0.00000000 0.00000000 -0.59570526
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27 0.00000000 -0.23359816 0.00000000 0.00000000 -0.96835916
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28 0.00000000 1.99905031 0.00000000 0.00000000 1.60994728
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29 0.00000000 -0.71094970 0.00000000 0.00000000 -0.22270852
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30 0.00110597 0.00000000 -0.01200825 -0.00068811 0.00000000
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31 -0.01935266 0.00000000 -0.00068811 0.01200828 0.00000000
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32 0.00000000 -0.00248500 0.00000000 0.00000000 0.00626972
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33 0.00174330 0.00000000 0.32766952 0.01877656 0.00000000
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34 -0.03050485 0.00000000 0.01877654 -0.32766996 0.00000000
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35 0.00000000 0.16830530 0.00000000 0.00000000 -0.07066485
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36 0.02802849 0.00000000 2.93172796 0.16799766 0.00000000
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37 -0.49045335 0.00000000 0.16799760 -2.93172885 0.00000000
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38 0.00000000 1.37382989 0.00000000 0.00000000 -1.99734891
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39 0.00000000 -0.03065287 0.00000000 0.00000000 -0.04443660
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 -0.00017259 0.00000000 0.00037519 0.00002150 0.00000000
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42 0.00000000 -0.03065284 0.00000000 0.00000000 -0.04443655
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43 0.00302008 0.00000000 0.00002150 -0.00037519 0.00000000
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44 0.00000000 -0.03756712 0.00000000 0.00000000 -0.05929986
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45 0.00000000 -0.22857553 0.00000000 0.00000000 -0.52284008
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46 0.00000000 0.00000002 0.00000000 0.00000000 0.00000003
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47 0.00043467 0.00000000 -0.33405842 -0.01914267 0.00000000
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48 0.00000000 -0.22857577 0.00000000 0.00000000 -0.52284057
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49 -0.00760595 0.00000000 -0.01914264 0.33405890 0.00000000
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50 0.00000000 -0.55250780 0.00000000 0.00000000 -0.21666222
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11 12 13 14 15
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1 0.48241175 0.85288996 0.00000095 0.00000011 -0.06901839
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2 3.14849125 2.56800181 0.00000074 0.00000009 0.63740335
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3 63.70844979 -82.04808611 -0.00000525 -0.00000063 2.14161589
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4 3.68310465 0.67049475 0.00000066 0.00000008 -0.38021208
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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 0.00509379 -0.04134841 -0.00000004 -0.00000001 0.06864756
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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 1.34882946 -0.67759551 0.00000010 0.00000001 -0.35184028
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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 15.26184842 -17.03997886 -0.00000087 -0.00000010 -1.76643424
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14 -0.01270519 0.08210051 -0.02725456 -0.00011563 -0.06631417
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15 0.00000000 0.00000000 0.00013355 -0.03147105 -0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01270521 0.08210045 0.02725499 0.00011568 -0.06631413
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.04918283 0.02789994 0.00000025 0.00000003 -0.07996968
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20 -0.49525584 2.01237030 0.46875967 0.00198939 -0.37247498
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21 0.00000001 -0.00000005 -0.00229689 0.54127488 0.00000004
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.49525606 2.01237098 -0.46875595 -0.00198895 -0.37247565
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.32160316 1.56237590 0.00000180 0.00000022 -1.89229660
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26 -0.48241175 -0.85288996 0.00000095 0.00000011 -0.06901839
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27 -3.14849125 -2.56800181 0.00000074 0.00000009 0.63740335
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28 -63.70844979 82.04808611 -0.00000525 -0.00000063 2.14161589
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29 -3.68310465 -0.67049475 0.00000066 0.00000008 -0.38021208
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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 0.00509379 -0.04134841 0.00000004 0.00000001 -0.06864756
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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 1.34882946 -0.67759551 -0.00000010 -0.00000001 0.35184028
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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2 0.00000000 0.00000000 0.00000000 -20.02641336 3.96165274
|
|
3 0.00000000 0.00000000 0.00000000 -10.57915475 1.99119954
|
|
4 0.00000000 0.00000000 0.00000000 -0.74224079 -0.16263394
|
|
5 -0.03880014 0.59866862 -0.03390374 0.00000000 0.00000000
|
|
6 0.69178855 0.03390373 0.59866865 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26684699 -0.10049212
|
|
8 0.02658223 -3.25993699 0.18461639 0.00000000 0.00000000
|
|
9 -0.47394890 -0.18461638 -3.25993706 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97754649 0.68081076
|
|
11 -0.00634843 -0.74365464 0.04211457 0.00000000 0.00000000
|
|
12 0.11318960 -0.04211457 -0.74365465 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86748368 0.38100538
|
|
14 0.00000000 0.00000000 0.00000000 0.00941118 -1.77563050
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
16 0.03437009 -1.01361912 0.05740316 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00941128 -1.77563051
|
|
18 -0.61280285 -0.05740316 -1.01361909 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64589065 -1.24158655
|
|
20 0.00000000 0.00000000 0.00000000 0.26318905 -1.39255181
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 -0.02077029 -1.01614341 0.05754612 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26318898 -1.39255180
|
|
24 0.37032458 -0.05754612 -1.01614344 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76304813 -0.88923527
|
|
26 0.00000000 0.00000000 0.00000000 3.98734388 -4.82224213
|
|
27 0.00000000 0.00000000 0.00000000 20.02641336 3.96165274
|
|
28 0.00000000 0.00000000 0.00000000 10.57915475 1.99119954
|
|
29 0.00000000 0.00000000 0.00000000 0.74224079 -0.16263394
|
|
30 -0.03880014 -0.59866862 0.03390374 0.00000000 0.00000000
|
|
31 0.69178855 -0.03390373 -0.59866865 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26684699 0.10049212
|
|
33 0.02658223 3.25993699 -0.18461639 0.00000000 0.00000000
|
|
34 -0.47394890 0.18461638 3.25993706 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97754649 -0.68081076
|
|
36 -0.00634843 0.74365464 -0.04211457 0.00000000 0.00000000
|
|
37 0.11318960 0.04211457 0.74365465 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86748368 -0.38100538
|
|
39 0.00000000 0.00000000 0.00000000 -0.00941118 -1.77563050
|
|
40 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
41 -0.03437009 -1.01361912 0.05740316 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00941128 -1.77563051
|
|
43 0.61280285 -0.05740316 -1.01361909 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64589065 -1.24158655
|
|
45 0.00000000 0.00000000 0.00000000 -0.26318905 -1.39255181
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 0.02077029 -1.01614341 0.05754612 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26318898 -1.39255180
|
|
49 -0.37032458 -0.05754612 -1.01614344 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76304813 -0.88923527
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.61359033 -5.87438549 14.48765374
|
|
2 0.00000000 0.00000000 -18.90136554 0.19701198 9.68537406
|
|
3 0.00000000 0.00000000 -31.13027269 0.30054210 -4.32972761
|
|
4 0.00000000 0.00000000 0.35980058 -0.03619512 0.65043869
|
|
5 -1.12147164 0.06339254 0.00000000 0.00000000 0.00000000
|
|
6 -0.06339254 -1.12147162 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39970075 -0.18463460 3.00662545
|
|
8 0.11489455 -0.00649455 0.00000000 0.00000000 0.00000000
|
|
9 0.00649455 0.11489449 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.21777899 1.09689287 6.06515422
|
|
11 0.47856971 -0.02705173 0.00000000 0.00000000 0.00000000
|
|
12 0.02705173 0.47856970 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.97078194 0.02080787 -0.24420422
|
|
14 0.00000000 0.00000000 1.77557745 -0.47308175 0.84187540
|
|
15 0.00000000 0.00000000 -0.00000001 0.00000000 -0.00000000
|
|
16 -1.29420078 0.07315627 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77557753 -0.47308176 0.84187540
|
|
18 -0.07315627 -1.29420081 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.62984603 1.23852885 3.60827275
|
|
20 0.00000000 0.00000000 3.26626062 -0.19016245 1.01223660
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 0.31459395 -0.01778280 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.26626056 -0.19016244 1.01223660
|
|
24 0.01778280 0.31459394 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35332859 0.11434804 1.85510971
|
|
26 0.00000000 0.00000000 -2.61359033 -5.87438549 -14.48765374
|
|
27 0.00000000 0.00000000 18.90136554 0.19701198 -9.68537406
|
|
28 0.00000000 0.00000000 31.13027269 0.30054210 4.32972761
|
|
29 0.00000000 0.00000000 -0.35980058 -0.03619512 -0.65043869
|
|
30 1.12147164 -0.06339254 0.00000000 0.00000000 0.00000000
|
|
31 0.06339254 1.12147162 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39970075 0.18463460 3.00662545
|
|
33 -0.11489455 0.00649455 0.00000000 0.00000000 0.00000000
|
|
34 -0.00649455 -0.11489449 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.21777899 -1.09689287 6.06515422
|
|
36 -0.47856971 0.02705173 0.00000000 0.00000000 0.00000000
|
|
37 -0.02705173 -0.47856970 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.97078194 -0.02080787 -0.24420422
|
|
39 0.00000000 0.00000000 -1.77557745 -0.47308175 -0.84187540
|
|
40 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
|
41 -1.29420078 0.07315627 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77557753 -0.47308176 -0.84187540
|
|
43 -0.07315627 -1.29420081 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.62984603 1.23852885 -3.60827275
|
|
45 0.00000000 0.00000000 -3.26626062 -0.19016245 -1.01223660
|
|
46 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
|
47 0.31459395 -0.01778280 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.26626056 -0.19016244 -1.01223660
|
|
49 0.01778280 0.31459394 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35332859 0.11434804 -1.85510971
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.51901055
|
|
2 -0.05379846
|
|
3 -0.02315897
|
|
4 0.03988887
|
|
5 0.04882318
|
|
6 0.04882355
|
|
7 0.14403471
|
|
8 0.17926827
|
|
9 0.17926850
|
|
10 0.20439183
|
|
11 0.25427355
|
|
12 0.36593948
|
|
13 0.56458460
|
|
14 0.56458481
|
|
15 0.60952301
|
|
16 0.62061512
|
|
17 0.62061534
|
|
18 0.67917512
|
|
19 0.67917539
|
|
20 0.75551430
|
|
21 0.81949606
|
|
22 0.84620150
|
|
23 0.84620187
|
|
24 0.85698246
|
|
25 0.85698278
|
|
26 1.01505683
|
|
27 1.48969116
|
|
28 1.61744319
|
|
29 1.61744346
|
|
30 2.01378841
|
|
31 2.49262421
|
|
32 2.65587555
|
|
33 3.08093689
|
|
34 3.08093700
|
|
35 3.12651867
|
|
36 3.12651984
|
|
37 3.75878647
|
|
38 3.92960608
|
|
39 3.92960805
|
|
40 3.93817251
|
|
41 3.93817264
|
|
42 4.03152976
|
|
43 4.03152996
|
|
44 4.66844184
|
|
45 5.05127524
|
|
46 5.23266120
|
|
47 5.23266137
|
|
48 5.25262384
|
|
49 5.47523043
|
|
50 9.38325557
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8830224977 au
|
|
GIC Ensemble energy: -0.7630329191 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2514600135 au
|
|
Kinetic energy state 2: 0.5221693899 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7875161368 au
|
|
Potential energy state 2: -1.4902518620 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3883995012 au
|
|
Hartree energy state 2: 0.4972874323 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5820783895 au
|
|
Exchange energy state 2: -0.1416791621 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0952814489 au
|
|
Correlation energy state 2: -0.0535495017 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0000000000 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0000000000 au
|
|
|
|
x ensemble derivative state 2: 0.0000000000 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: 0.0000000000 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1107307462 au
|
|
Individual energy state 2: 0.0482620108 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1589927570 au
|
|
|
|
x energy contribution : 0.4403992274 au
|
|
c energy contribution : 0.0417319473 au
|
|
xc energy contribution : 0.4821311746 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 31.5377993047 eV
|
|
|
|
x energy contribution : 11.9838733793 eV
|
|
c energy contribution : 1.1355841260 eV
|
|
xc energy contribution : 13.1194575053 eV
|
|
|
|
x ensemble derivative : 0.0000000000 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : 0.0000000000 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 37.147 seconds
|
|
|