943 lines
60 KiB
Plaintext
943 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 0.015527 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 1.053840 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.435 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 | 15.4802768152 | -0.7108930943 | -0.0892408583 | 0.082634 | 2.000019 |
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| 2 | -1.0479377834 | -0.5264759953 | -0.0802699379 | 0.045487 | 2.000000 |
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| 3 | -1.0499475597 | -0.5293146417 | -0.0806997675 | 0.006332 | 2.000000 |
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| 4 | -1.0500028247 | -0.5296648664 | -0.0807695473 | 0.000509 | 2.000000 |
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| 5 | -1.0500033232 | -0.5297357784 | -0.0807756696 | 0.000127 | 2.000000 |
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| 6 | -1.0500034481 | -0.5297364180 | -0.0807758473 | 0.000046 | 2.000000 |
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| 7 | -1.0500035053 | -0.5297311633 | -0.0807754825 | 0.000026 | 2.000000 |
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| 8 | -1.0500035312 | -0.5297323469 | -0.0807755962 | 0.000011 | 2.000000 |
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| 9 | -1.0500035367 | -0.5297317104 | -0.0807755338 | 0.000000 | 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: -2.3105022181 au
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Kinetic energy: 1.0789694773 au
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Potential energy: -3.3894716954 au
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-------------------------------------------------
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Two-electron energy: 0.5462129671 au
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Coulomb energy: 1.1567202113 au
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Exchange energy: -0.5297317104 au
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Correlation energy: -0.0807755338 au
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-------------------------------------------------
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Electronic energy: -1.7642892510 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0500035367 au
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-------------------------------------------------
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KS HOMO energy: -12.258888 eV
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KS LUMO energy: -0.803762 eV
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KS HOMO-LUMO gap: 11.455125 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 -0.84425201 -0.27489759 0.14808694 0.25789604 0.00000000
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2 -0.28431754 -0.18441004 0.02396605 -0.63561159 0.00000000
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3 -0.11151333 1.41661465 0.43665361 -4.77212544 0.00000000
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4 -0.00231005 -2.98227078 -0.66223895 -5.11224827 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01947021
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000024
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7 -0.01215363 0.00849346 0.00549744 -0.01110129 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.01399542
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000017
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10 -0.01559608 0.04659102 0.00895367 -0.29616902 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.50094927
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000608
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13 -0.00108178 0.48175538 0.10548285 -1.79559837 0.00000000
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14 -0.00013186 -0.00106369 -0.00982380 -0.00867878 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 0.00235745
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17 -0.00013186 -0.00106369 -0.00982380 -0.00867878 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003
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19 -0.00157978 0.00095221 -0.01021585 -0.02173420 0.00000000
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20 -0.00428179 -0.03254482 -0.08019721 -0.10412183 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 -0.00434812
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23 -0.00428179 -0.03254482 -0.08019721 -0.10412183 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000005
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25 -0.00523824 -0.02057225 -0.07069783 -0.24682478 0.00000000
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26 -0.84425244 0.27490598 0.14806120 -0.25790221 0.00000000
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27 -0.28431930 0.18440969 0.02396507 0.63560779 0.00000000
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28 -0.11149899 -1.41658319 0.43717760 4.77213620 0.00000000
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29 -0.00230959 2.98222543 -0.66235756 5.11225396 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01947038
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000024
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32 0.01215362 0.00849316 -0.00549841 -0.01110124 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.01399177
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000017
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35 0.01559603 0.04659037 -0.00896795 -0.29616822 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.50092463
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000608
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38 0.00107883 0.48174748 -0.10561819 -1.79559239 0.00000000
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39 -0.00013187 0.00106305 -0.00982433 0.00867857 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 -0.00235745
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42 -0.00013187 0.00106305 -0.00982433 0.00867857 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
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44 -0.00157980 -0.00095289 -0.01021558 0.02173393 0.00000000
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45 -0.00428229 0.03253915 -0.08020783 0.10411994 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 0.00435250
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48 -0.00428229 0.03253915 -0.08020783 0.10411994 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000005
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50 -0.00523872 0.02056841 -0.07070133 0.24682068 0.00000000
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6 7 8 9 10
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1 0.00000000 0.51824902 0.00000000 0.00000000 -0.61151671
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2 0.00000000 0.21835924 0.00000000 0.00000000 -0.99474988
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3 0.00000000 -2.00797882 0.00000000 0.00000000 1.68647764
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4 0.00000000 0.67878420 0.00000000 0.00000000 -0.23021521
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5 -0.00000024 0.00000000 -0.00001945 0.01328143 0.00000000
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6 0.01947021 0.00000000 -0.01328143 -0.00001945 0.00000000
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7 0.00000000 -0.00446821 0.00000000 0.00000000 -0.00595462
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8 -0.00000017 0.00000000 0.00049844 -0.34042288 0.00000000
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9 0.01399542 0.00000000 0.34042288 0.00049844 0.00000000
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10 0.00000000 0.17510478 0.00000000 0.00000000 0.07093478
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11 -0.00000608 0.00000000 0.00435270 -2.97280947 0.00000000
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12 0.50094927 0.00000000 2.97280947 0.00435270 0.00000000
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13 0.00000000 1.44611584 0.00000000 0.00000000 1.99073235
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14 0.00000000 0.03158114 0.00000000 0.00000000 -0.04668003
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00000003 0.00000000 -0.00000031 0.00021247 0.00000000
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17 0.00000000 0.03158114 0.00000000 0.00000000 -0.04668003
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18 0.00235745 0.00000000 -0.00021247 -0.00000031 0.00000000
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19 0.00000000 0.03794267 0.00000000 0.00000000 -0.06121804
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20 0.00000000 0.23098771 0.00000000 0.00000000 -0.54751527
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000005 0.00000000 0.00051614 -0.35251306 0.00000000
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23 0.00000000 0.23098771 0.00000000 0.00000000 -0.54751527
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24 -0.00434812 0.00000000 0.35251306 0.00051614 0.00000000
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25 0.00000000 0.58570566 0.00000000 0.00000000 -0.23168128
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26 0.00000000 0.51824523 0.00000000 0.00000000 -0.61151624
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27 0.00000000 0.21832502 0.00000000 0.00000000 -0.99476838
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28 0.00000000 -2.00845883 0.00000000 0.00000000 1.68546462
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29 0.00000000 0.67878979 0.00000000 0.00000000 -0.23025856
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30 -0.00000024 0.00000000 0.00001945 -0.01328147 0.00000000
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31 0.01947038 0.00000000 0.01328147 0.00001945 0.00000000
|
|
32 0.00000000 0.00446831 0.00000000 0.00000000 0.00595490
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33 -0.00000017 0.00000000 -0.00049844 0.34042446 0.00000000
|
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34 0.01399177 0.00000000 -0.34042446 -0.00049844 0.00000000
|
|
35 0.00000000 -0.17509085 0.00000000 0.00000000 -0.07091794
|
|
36 -0.00000608 0.00000000 -0.00435270 2.97281211 0.00000000
|
|
37 0.50092463 0.00000000 -2.97281211 -0.00435270 0.00000000
|
|
38 0.00000000 -1.44600389 0.00000000 0.00000000 -1.99050201
|
|
39 0.00000000 0.03158146 0.00000000 0.00000000 -0.04667951
|
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000003 0.00000000 -0.00000031 0.00021249 0.00000000
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42 0.00000000 0.03158146 0.00000000 0.00000000 -0.04667951
|
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43 -0.00235745 0.00000000 -0.00021249 -0.00000031 0.00000000
|
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44 0.00000000 0.03794228 0.00000000 0.00000000 -0.06121841
|
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45 0.00000000 0.23099288 0.00000000 0.00000000 -0.54749998
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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47 -0.00000005 0.00000000 0.00051614 -0.35251302 0.00000000
|
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48 0.00000000 0.23099288 0.00000000 0.00000000 -0.54749998
|
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49 0.00435250 0.00000000 0.35251302 0.00051614 0.00000000
|
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50 0.00000000 0.58570228 0.00000000 0.00000000 -0.23167725
|
|
11 12 13 14 15
|
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1 0.42762743 0.88470704 0.00000000 0.00000000 0.06398130
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2 3.13097164 2.80359585 0.00000000 0.00000000 -0.69685542
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3 69.41292860 -78.12374968 0.00000000 0.00000000 -2.06773899
|
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4 3.46260741 0.83238627 0.00000000 0.00000000 0.36578998
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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 0.00850456 -0.04125813 0.00000000 0.00000000 -0.06783556
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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 1.44766049 -0.59645984 0.00000000 0.00000000 0.37543171
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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 16.43501427 -16.08255607 0.00000000 0.00000000 1.78527492
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14 -0.01841423 0.08340458 -0.02949646 0.00000000 0.06510824
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15 0.00000000 0.00000000 -0.00000000 -0.03405955 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01841423 0.08340458 0.02949646 -0.00000000 0.06510824
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05127102 0.03369972 0.00000000 0.00000000 0.07993482
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20 -0.62625152 2.02284057 0.46957489 -0.00000004 0.34787519
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21 0.00000000 0.00000000 0.00000004 0.54221836 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.62625152 2.02284057 -0.46957489 0.00000004 0.34787519
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.25411316 1.61916555 0.00000000 0.00000000 1.90756580
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26 -0.42762527 -0.88470701 0.00000000 0.00000000 0.06397990
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27 -3.13096594 -2.80360020 0.00000000 0.00000000 -0.69685734
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28 -69.41292953 78.12374770 -0.00000000 0.00000000 -2.06769311
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29 -3.46261090 -0.83238499 0.00000000 0.00000000 0.36579518
|
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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 0.00850457 -0.04125802 0.00000000 0.00000000 0.06783549
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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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10 0.00000000 0.00000000 0.00000000 -9.97084281 0.68983184
|
|
11 0.00004158 0.73549083 0.00017681 0.00000000 0.00000000
|
|
12 0.11259488 -0.00017681 0.73549083 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85741492 0.37539392
|
|
14 0.00000000 0.00000000 0.00000000 0.01176366 -1.77817381
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00022682 1.02554073 0.00024654 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01176366 -1.77817381
|
|
18 -0.61414987 -0.00024654 1.02554073 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65373273 -1.21818734
|
|
20 0.00000000 0.00000000 0.00000000 0.26615392 -1.38452500
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00013637 1.00954689 0.00024269 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26615392 -1.38452500
|
|
24 0.36923157 -0.00024269 1.00954689 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75581304 -0.88432706
|
|
26 0.00000000 0.00000000 0.00000000 4.00640388 -4.85498670
|
|
27 0.00000000 0.00000000 0.00000000 20.01165062 3.95048619
|
|
28 0.00000000 0.00000000 0.00000000 10.54905079 1.97914726
|
|
29 0.00000000 0.00000000 0.00000000 0.73765568 -0.16176395
|
|
30 0.00025556 0.59017851 0.00014188 0.00000000 0.00000000
|
|
31 0.69195719 -0.00014188 0.59017851 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25676301 0.10182062
|
|
33 -0.00017465 -3.25103045 -0.00078154 0.00000000 0.00000000
|
|
34 -0.47288464 0.00078154 -3.25103045 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97084262 -0.68983683
|
|
36 0.00004158 -0.73549154 -0.00017681 0.00000000 0.00000000
|
|
37 0.11259040 0.00017681 -0.73549154 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85741489 -0.37540082
|
|
39 0.00000000 0.00000000 0.00000000 -0.01176416 -1.77817526
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00022683 1.02553693 0.00024654 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01176416 -1.77817526
|
|
43 0.61415661 -0.00024654 1.02553693 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65373286 -1.21818811
|
|
45 0.00000000 0.00000000 0.00000000 -0.26615430 -1.38452829
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00013637 1.00954917 0.00024269 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26615430 -1.38452829
|
|
49 -0.36922520 -0.00024269 1.00954917 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75581253 -0.88432877
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63092568 -5.80920711 14.47189470
|
|
2 0.00000000 0.00000000 -18.70081391 0.15240244 9.69119641
|
|
3 0.00000000 0.00000000 -30.84931410 0.27600260 -4.25590718
|
|
4 0.00000000 0.00000000 0.36024882 -0.03421419 0.64695651
|
|
5 -1.12794404 -0.00043657 0.00000000 0.00000000 0.00000000
|
|
6 0.00043657 -1.12794404 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.38654208 -0.17570838 3.00836520
|
|
8 0.13091214 0.00005067 0.00000000 0.00000000 0.00000000
|
|
9 -0.00005067 0.13091214 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.12257164 1.07582099 6.06158660
|
|
11 0.47968747 0.00018566 0.00000000 0.00000000 0.00000000
|
|
12 -0.00018566 0.47968747 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.91243628 0.01338428 -0.23227157
|
|
14 0.00000000 0.00000000 1.77388089 -0.44871807 0.83637887
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -1.28814594 -0.00049858 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77388089 -0.44871807 0.83637887
|
|
18 0.00049858 -1.28814594 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.64683168 1.25150975 3.60144704
|
|
20 0.00000000 0.00000000 3.24454950 -0.17208109 1.00262255
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.31824953 0.00012318 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.24454950 -0.17208109 1.00262255
|
|
24 -0.00012318 0.31824953 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35449726 0.11944649 1.84638484
|
|
26 0.00000000 0.00000000 -2.63092372 -5.80920667 -14.47189533
|
|
27 0.00000000 0.00000000 18.70081108 0.15239269 -9.69119636
|
|
28 0.00000000 0.00000000 30.84931287 0.27599244 4.25590728
|
|
29 0.00000000 0.00000000 -0.36024868 -0.03421434 -0.64695651
|
|
30 1.12794412 0.00043657 0.00000000 0.00000000 0.00000000
|
|
31 -0.00043657 1.12794412 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.38654206 0.17570801 3.00836520
|
|
33 -0.13091213 -0.00005067 0.00000000 0.00000000 0.00000000
|
|
34 0.00005067 -0.13091213 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.12257147 -1.07581667 6.06158661
|
|
36 -0.47968749 -0.00018566 0.00000000 0.00000000 0.00000000
|
|
37 0.00018566 -0.47968749 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.91243610 -0.01338210 -0.23227152
|
|
39 0.00000000 0.00000000 -1.77387968 -0.44871759 -0.83637889
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.28814575 -0.00049858 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77387968 -0.44871759 -0.83637889
|
|
43 0.00049858 -1.28814575 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.64683053 1.25150952 -3.60144689
|
|
45 0.00000000 0.00000000 -3.24454865 -0.17208024 -1.00262258
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.31824949 0.00012318 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.24454865 -0.17208024 -1.00262258
|
|
49 -0.00012318 0.31824949 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35449662 0.11944635 -1.84638495
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.45050582
|
|
2 -0.02953772
|
|
3 -0.01062410
|
|
4 0.05713440
|
|
5 0.07360801
|
|
6 0.07360801
|
|
7 0.16418609
|
|
8 0.19922926
|
|
9 0.19922926
|
|
10 0.22128056
|
|
11 0.27602713
|
|
12 0.38909920
|
|
13 0.59261241
|
|
14 0.59261242
|
|
15 0.63993378
|
|
16 0.66513199
|
|
17 0.66513199
|
|
18 0.70736896
|
|
19 0.70736896
|
|
20 0.78506801
|
|
21 0.85213749
|
|
22 0.87412417
|
|
23 0.87412423
|
|
24 0.88436004
|
|
25 0.88436004
|
|
26 1.04581010
|
|
27 1.53249103
|
|
28 1.65872877
|
|
29 1.65872877
|
|
30 2.05139941
|
|
31 2.54120078
|
|
32 2.70452417
|
|
33 3.15554452
|
|
34 3.15554452
|
|
35 3.18849033
|
|
36 3.18849149
|
|
37 3.82225661
|
|
38 3.98695033
|
|
39 3.98695242
|
|
40 3.99554552
|
|
41 3.99554552
|
|
42 4.08410385
|
|
43 4.08410385
|
|
44 4.72339570
|
|
45 5.10609298
|
|
46 5.29984493
|
|
47 5.29984493
|
|
48 5.31223637
|
|
49 5.54176952
|
|
50 9.44777144
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0500035367 au
|
|
GIC Ensemble energy: -0.9787992114 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1809376284 au
|
|
Kinetic energy state 2: 0.3651924194 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6995604153 au
|
|
Potential energy state 2: -1.2188506560 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3449565473 au
|
|
Hartree energy state 2: 0.4090600268 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5989183047 au
|
|
Exchange energy state 2: -0.0454255506 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0867892146 au
|
|
Correlation energy state 2: -0.0390393328 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0201884329 au
|
|
c ensemble derivative state 1: -0.0010063182 au
|
|
xc ensemble derivative state 1: 0.0191821147 au
|
|
|
|
x ensemble derivative state 2: -0.1413190305 au
|
|
c ensemble derivative state 2: 0.0070442275 au
|
|
xc ensemble derivative state 2: -0.1342748030 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1259059299 au
|
|
Individual energy state 2: 0.0509478180 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1768537479 au
|
|
|
|
x energy contribution : 0.5534927540 au
|
|
c energy contribution : 0.0477498818 au
|
|
xc energy contribution : 0.6012426359 au
|
|
|
|
x ensemble derivative : -0.1615074634 au
|
|
c ensemble derivative : 0.0080505457 au
|
|
xc ensemble derivative : -0.1534569177 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 32.0238216243 eV
|
|
|
|
x energy contribution : 15.0613049895 eV
|
|
c energy contribution : 1.2993404664 eV
|
|
xc energy contribution : 16.3606454559 eV
|
|
|
|
x ensemble derivative : -4.3948419322 eV
|
|
c ensemble derivative : 0.2190665079 eV
|
|
xc ensemble derivative : -4.1757754243 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 111.021 seconds
|
|
|