942 lines
60 KiB
Plaintext
942 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 0.87500000
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2 0.12500000
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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 0.013301 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 0.805057 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.427 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 15.4715297795 | -0.7108930943 | -0.0979878940 | 0.082594 | 2.000019 |
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| 2 | -1.0555624954 | -0.5277082131 | -0.0879476617 | 0.045366 | 2.000000 |
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| 3 | -1.0575653561 | -0.5303954676 | -0.0884152554 | 0.006088 | 2.000000 |
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| 4 | -1.0576184105 | -0.5307875749 | -0.0884960770 | 0.000461 | 2.000000 |
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| 5 | -1.0576188050 | -0.5308371711 | -0.0885010748 | 0.000122 | 2.000000 |
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| 6 | -1.0576188945 | -0.5308364299 | -0.0885011572 | 0.000038 | 2.000000 |
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| 7 | -1.0576189384 | -0.5308325211 | -0.0885008771 | 0.000020 | 2.000000 |
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| 8 | -1.0576189519 | -0.5308340012 | -0.0885010219 | 0.000010 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.3121476549 au
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Kinetic energy: 1.0824406040 au
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Potential energy: -3.3945882589 au
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-------------------------------------------------
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Two-electron energy: 0.5402429887 au
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Coulomb energy: 1.1595780118 au
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Exchange energy: -0.5308340012 au
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Correlation energy: -0.0885010219 au
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-------------------------------------------------
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Electronic energy: -1.7719046662 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0576189519 au
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-------------------------------------------------
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KS HOMO energy: -12.357455 eV
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KS LUMO energy: -0.842191 eV
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KS HOMO-LUMO gap: 11.515264 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 0.84549432 -0.27919618 0.15023454 0.25778140 0.00000000
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2 0.28474840 -0.18202584 0.02470414 -0.62235654 0.00000000
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3 0.11094991 1.48986814 0.41788461 -4.65202887 0.00000000
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4 0.00219223 -2.92595088 -0.65731505 -5.13451768 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01939868
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
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7 0.01217509 0.00867337 0.00546766 -0.01105017 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.01523625
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002
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10 0.01569895 0.04941994 0.00926757 -0.29143015 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.50085490
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000073
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13 0.00109746 0.50496471 0.10726092 -1.76196960 0.00000000
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14 0.00014422 -0.00102632 -0.00971227 -0.00863733 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 -0.00236210
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17 0.00014422 -0.00102632 -0.00971227 -0.00863733 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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19 0.00160516 0.00113338 -0.01009586 -0.02150290 0.00000000
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20 0.00428063 -0.03242316 -0.07932953 -0.10394153 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 0.00442517
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23 0.00428063 -0.03242316 -0.07932953 -0.10394153 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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25 0.00532486 -0.01917655 -0.06876802 -0.24399549 0.00000000
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26 0.84551372 0.27957768 0.14905436 -0.25807438 0.00000000
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27 0.28482914 0.18200834 0.02465431 0.62217389 0.00000000
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28 0.11030585 -1.48849654 0.44171113 4.65253893 0.00000000
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29 0.00217136 2.92393532 -0.66227043 5.13478129 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01940646
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
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32 -0.01217464 0.00865997 -0.00551201 -0.01104778 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.01506729
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002
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35 -0.01569644 0.04938671 -0.00991948 -0.29139330 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.49969408
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000072
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38 -0.00096576 0.50456967 -0.11343091 -1.76168347 0.00000000
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39 0.00014453 0.00099800 -0.00973602 0.00862761 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 0.00236194
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42 0.00014453 0.00099800 -0.00973602 0.00862761 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00160650 -0.00116310 -0.01008348 0.02149022 0.00000000
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45 0.00430323 0.03217125 -0.07981000 0.10385337 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 -0.00462819
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48 0.00430323 0.03217125 -0.07981000 0.10385337 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
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50 0.00534675 0.01901839 -0.06892419 0.24380612 0.00000000
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6 7 8 9 10
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1 0.00000000 0.51673997 0.00000000 0.00000000 0.61147138
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2 0.00000000 0.21841265 0.00000000 0.00000000 0.99322628
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3 0.00000000 -1.99283799 0.00000000 0.00000000 -1.70952350
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4 0.00000000 0.68034804 0.00000000 0.00000000 0.22979263
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5 0.00000003 0.00000000 0.01320085 0.00000019 0.00000000
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6 -0.01939868 0.00000000 0.00000019 -0.01320085 0.00000000
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7 0.00000000 -0.00438644 0.00000000 0.00000000 0.00593578
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8 0.00000002 0.00000000 -0.33941720 -0.00000488 0.00000000
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9 -0.01523625 0.00000000 -0.00000488 0.33941720 0.00000000
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10 0.00000000 0.17499716 0.00000000 0.00000000 -0.07096154
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11 0.00000073 0.00000000 -2.96974866 -0.00004270 0.00000000
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12 -0.50085490 0.00000000 -0.00004270 2.96974866 0.00000000
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13 0.00000000 1.44833843 0.00000000 0.00000000 -1.99304038
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14 0.00000000 0.03144469 0.00000000 0.00000000 0.04657838
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00022858 0.00000000 0.00000000
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17 0.00000000 0.03144469 0.00000000 0.00000000 0.04657838
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18 -0.00236210 0.00000000 0.00000000 -0.00022858 0.00000000
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19 0.00000000 0.03779550 0.00000000 0.00000000 0.06110645
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20 0.00000000 0.22971605 0.00000000 0.00000000 0.54646854
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00000001 0.00000000 -0.35103484 -0.00000505 0.00000000
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23 0.00000000 0.22971605 0.00000000 0.00000000 0.54646854
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24 0.00442517 0.00000000 -0.00000505 0.35103484 0.00000000
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25 0.00000000 0.58304522 0.00000000 0.00000000 0.23198932
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26 0.00000000 0.51655112 0.00000000 0.00000000 0.61146398
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27 0.00000000 0.21679219 0.00000000 0.00000000 0.99416356
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28 0.00000000 -2.01600717 0.00000000 0.00000000 -1.66023532
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29 0.00000000 0.68054699 0.00000000 0.00000000 0.23193709
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30 0.00000003 0.00000000 -0.01320262 -0.00000019 0.00000000
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31 -0.01940646 0.00000000 -0.00000019 0.01320262 0.00000000
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32 0.00000000 0.00439050 0.00000000 0.00000000 -0.00594890
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33 0.00000002 0.00000000 0.33949139 0.00000488 0.00000000
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34 -0.01506729 0.00000000 0.00000488 -0.33949139 0.00000000
|
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35 0.00000000 -0.17434188 0.00000000 0.00000000 0.07014145
|
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36 0.00000072 0.00000000 2.96987399 0.00004270 0.00000000
|
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37 -0.49969408 0.00000000 0.00004270 -2.96987399 0.00000000
|
|
38 0.00000000 -1.44292971 0.00000000 0.00000000 1.98181328
|
|
39 0.00000000 0.03145978 0.00000000 0.00000000 0.04655402
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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41 -0.00000000 0.00000000 0.00022981 0.00000000 0.00000000
|
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42 0.00000000 0.03145978 0.00000000 0.00000000 0.04655402
|
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43 0.00236194 0.00000000 0.00000000 -0.00022981 0.00000000
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44 0.00000000 0.03777733 0.00000000 0.00000000 0.06112496
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45 0.00000000 0.22995981 0.00000000 0.00000000 0.54574046
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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47 0.00000001 0.00000000 -0.35103552 -0.00000505 0.00000000
|
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48 0.00000000 0.22995981 0.00000000 0.00000000 0.54574046
|
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49 -0.00462819 0.00000000 -0.00000505 0.35103552 0.00000000
|
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50 0.00000000 0.58288499 0.00000000 0.00000000 0.23180796
|
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11 12 13 14 15
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1 0.43081655 -0.88231086 0.00000000 0.00000000 -0.06348044
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2 3.13353735 -2.78717647 0.00000000 0.00000000 0.69479801
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3 69.06983963 78.37240199 0.00000003 0.00000000 2.06889473
|
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4 3.47829514 -0.82179242 0.00000000 0.00000000 -0.36624719
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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 0.00829043 0.04127507 0.00000000 0.00000000 0.06781387
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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 1.44177988 0.60244002 0.00000000 0.00000000 -0.37433204
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 16.36462048 16.14268775 0.00000001 0.00000000 -1.78685925
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14 -0.01804568 -0.08333695 -0.02937642 -0.00000000 -0.06494373
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15 0.00000000 0.00000000 -0.00000000 0.03392094 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01804568 -0.08333695 0.02937642 0.00000000 -0.06494373
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05123110 -0.03335233 0.00000000 0.00000000 -0.07974666
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20 -0.61770147 -2.02233666 0.46952063 0.00000001 -0.34712078
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21 0.00000000 0.00000000 0.00000001 -0.54215571 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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23 -0.61770147 -2.02233666 -0.46952063 -0.00000001 -0.34712078
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.25887540 -1.61559018 0.00000000 0.00000000 -1.90641100
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26 -0.43070483 0.88231435 0.00000000 0.00000000 -0.06342185
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27 -3.13324753 2.78738153 -0.00000000 0.00000000 0.69497051
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28 -69.06991450 -78.37231519 -0.00000003 0.00000000 2.06700740
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29 -3.47845571 0.82173469 0.00000000 0.00000000 -0.36647431
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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 0.00829112 0.04126972 0.00000000 0.00000000 -0.06781099
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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 1.44181267 0.60246672 0.00000000 0.00000000 0.37419996
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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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|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00007572 1.02542149 0.00003873 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01196002 -1.77807879
|
|
18 -0.61400074 0.00003873 -1.02542149 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65337059 -1.21924566
|
|
20 0.00000000 0.00000000 0.00000000 0.26652759 -1.38491371
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00004557 1.00986753 0.00003814 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26652759 -1.38491371
|
|
24 0.36950360 0.00003814 -1.00986753 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75608211 -0.88480908
|
|
26 0.00000000 0.00000000 0.00000000 4.00516287 -4.85397916
|
|
27 0.00000000 0.00000000 0.00000000 20.01695552 3.95159683
|
|
28 0.00000000 0.00000000 0.00000000 10.55539288 1.98073961
|
|
29 0.00000000 0.00000000 0.00000000 0.73790398 -0.16184285
|
|
30 0.00008534 0.59028659 0.00002230 0.00000000 0.00000000
|
|
31 0.69204463 0.00002230 -0.59028659 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25704371 0.10163139
|
|
33 -0.00005839 -3.25171301 -0.00012282 0.00000000 0.00000000
|
|
34 -0.47346088 -0.00012282 3.25171301 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97296719 -0.68926072
|
|
36 0.00001388 -0.73589023 -0.00002779 0.00000000 0.00000000
|
|
37 0.11254197 -0.00002779 0.73589023 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85889337 -0.37571248
|
|
39 0.00000000 0.00000000 0.00000000 -0.01198360 -1.77814287
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00007575 1.02524712 0.00003872 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01198360 -1.77814287
|
|
43 0.61430901 0.00003872 -1.02524712 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65337632 -1.21928052
|
|
45 0.00000000 0.00000000 0.00000000 -0.26654547 -1.38506045
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00004553 1.00997213 0.00003815 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26654547 -1.38506045
|
|
49 -0.36921250 0.00003815 -1.00997213 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75605985 -0.88488691
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63150479 -5.81191784 14.47265469
|
|
2 0.00000000 0.00000000 -18.70681683 0.15468214 9.69111730
|
|
3 0.00000000 0.00000000 -30.86345464 0.27736213 -4.25944426
|
|
4 0.00000000 0.00000000 0.36038916 -0.03430888 0.64712630
|
|
5 -1.12784974 0.00011765 0.00000000 0.00000000 0.00000000
|
|
6 -0.00011765 -1.12784974 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.38707666 -0.17592516 3.00828956
|
|
8 0.13074560 -0.00001364 0.00000000 0.00000000 0.00000000
|
|
9 0.00001364 0.13074560 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.12525788 1.07655551 6.06177253
|
|
11 0.47984098 -0.00005005 0.00000000 0.00000000 0.00000000
|
|
12 0.00005005 0.47984098 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.91520755 0.01365586 -0.23284753
|
|
14 0.00000000 0.00000000 1.77403151 -0.44974569 0.83658298
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -1.28831773 0.00013439 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77403151 -0.44974569 0.83658298
|
|
18 -0.00013439 -1.28831773 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.64652802 1.25089966 3.60169186
|
|
20 0.00000000 0.00000000 3.24576200 -0.17288141 1.00305518
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.31829470 -0.00003320 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.24576200 -0.17288141 1.00305518
|
|
24 0.00003320 0.31829470 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35489968 0.11904852 1.84677974
|
|
26 0.00000000 0.00000000 -2.63142251 -5.81189783 -14.47268362
|
|
27 0.00000000 0.00000000 18.70669292 0.15423451 -9.69111439
|
|
28 0.00000000 0.00000000 30.86340091 0.27689419 4.25944886
|
|
29 0.00000000 0.00000000 -0.36038279 -0.03431570 -0.64712633
|
|
30 1.12785349 -0.00011765 0.00000000 0.00000000 0.00000000
|
|
31 0.00011765 1.12785349 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.38707542 0.17590809 3.00828963
|
|
33 -0.13074537 0.00001364 0.00000000 0.00000000 0.00000000
|
|
34 -0.00001364 -0.13074537 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.12525044 -1.07635745 6.06177302
|
|
36 -0.47984176 0.00005005 0.00000000 0.00000000 0.00000000
|
|
37 -0.00005005 -0.47984176 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.91519936 -0.01355513 -0.23284521
|
|
39 0.00000000 0.00000000 -1.77397863 -0.44972357 -0.83658391
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.28830921 0.00013439 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77397863 -0.44972357 -0.83658391
|
|
43 -0.00013439 -1.28830921 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.64647710 1.25088914 -3.60168542
|
|
45 0.00000000 0.00000000 -3.24572477 -0.17284270 -1.00305666
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.31829300 -0.00003320 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.24572477 -0.17284270 -1.00305666
|
|
49 0.00003320 0.31829300 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35487216 0.11904217 -1.84678486
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.45412811
|
|
2 -0.03094994
|
|
3 -0.01118467
|
|
4 0.05589898
|
|
5 0.07212483
|
|
6 0.07212483
|
|
7 0.16299599
|
|
8 0.19817482
|
|
9 0.19817482
|
|
10 0.22026991
|
|
11 0.27454697
|
|
12 0.38784852
|
|
13 0.59071393
|
|
14 0.59071394
|
|
15 0.63792794
|
|
16 0.66255485
|
|
17 0.66255485
|
|
18 0.70550438
|
|
19 0.70550438
|
|
20 0.78324753
|
|
21 0.84999196
|
|
22 0.87235137
|
|
23 0.87235144
|
|
24 0.88243497
|
|
25 0.88243497
|
|
26 1.04394653
|
|
27 1.52976152
|
|
28 1.65612906
|
|
29 1.65612906
|
|
30 2.04878653
|
|
31 2.53848134
|
|
32 2.70168005
|
|
33 3.15188274
|
|
34 3.15188274
|
|
35 3.18506766
|
|
36 3.18506884
|
|
37 3.81871413
|
|
38 3.98353817
|
|
39 3.98354029
|
|
40 3.99201740
|
|
41 3.99201740
|
|
42 4.08076859
|
|
43 4.08076859
|
|
44 4.72000246
|
|
45 5.10299483
|
|
46 5.29614672
|
|
47 5.29614672
|
|
48 5.30893082
|
|
49 5.53800003
|
|
50 9.44408001
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0576189519 au
|
|
GIC Ensemble energy: -0.9871073761 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1835460834 au
|
|
Kinetic energy state 2: 0.3747022482 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7028949425 au
|
|
Potential energy state 2: -1.2364414737 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3465987910 au
|
|
Hartree energy state 2: 0.4145251635 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5996689921 au
|
|
Exchange energy state 2: -0.0489890651 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0952068442 au
|
|
Correlation energy state 2: -0.0415602657 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0202304420 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0202304420 au
|
|
|
|
x ensemble derivative state 2: -0.1416130938 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1416130938 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1331097481 au
|
|
Individual energy state 2: 0.0349092276 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1680189757 au
|
|
|
|
x energy contribution : 0.5506799270 au
|
|
c energy contribution : 0.0536465784 au
|
|
xc energy contribution : 0.6043265054 au
|
|
|
|
x ensemble derivative : -0.1618435358 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1618435358 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 31.7834152271 eV
|
|
|
|
x energy contribution : 14.9847640664 eV
|
|
c energy contribution : 1.4597977540 eV
|
|
xc energy contribution : 16.4445618204 eV
|
|
|
|
x ensemble derivative : -4.4039869268 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.4039869268 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 46.632 seconds
|
|
|