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 0.90000000
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2 0.10000000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.016562 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 0.786510 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: 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 | 15.8042899247 | -0.7175250575 | -0.0986201229 | 0.067203 | 2.000020 |
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| 2 | -1.0724710715 | -0.5358533372 | -0.0891895730 | 0.050198 | 2.000000 |
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| 3 | -1.0742989054 | -0.5351227384 | -0.0892895195 | 0.012586 | 2.000000 |
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| 4 | -1.0744735106 | -0.5362033266 | -0.0894583008 | 0.000545 | 2.000000 |
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| 5 | -1.0744741249 | -0.5358937310 | -0.0894316193 | 0.000147 | 2.000000 |
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| 6 | -1.0744741510 | -0.5359057557 | -0.0894327042 | 0.000019 | 2.000000 |
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| 7 | -1.0744741609 | -0.5359122277 | -0.0894333228 | 0.000012 | 2.000000 |
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| 8 | -1.0744741660 | -0.5359119796 | -0.0894333191 | 0.000008 | 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: -2.3475169676 au
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Kinetic energy: 1.0864501442 au
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Potential energy: -3.4339671118 au
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-------------------------------------------------
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Two-electron energy: 0.5587570872 au
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Coulomb energy: 1.1841023860 au
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Exchange energy: -0.5359119796 au
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Correlation energy: -0.0894333191 au
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-------------------------------------------------
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Electronic energy: -1.7887598803 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0744741660 au
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-------------------------------------------------
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KS HOMO energy: -11.965105 eV
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KS LUMO energy: -0.693059 eV
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KS HOMO-LUMO gap: 11.272046 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 -0.83798898 0.26561951 -0.14552179 0.25450268 0.00000000
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2 -0.28338421 0.19165572 -0.02377838 -0.66301155 0.00000000
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3 -0.11440886 -1.30441231 -0.43841344 -4.99127903 0.00000000
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4 -0.00272694 3.09155983 0.66275543 -5.07064531 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01943427
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000012
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7 -0.01184340 -0.00816851 -0.00544397 -0.01110071 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.01181864
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000007
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10 -0.01459367 -0.04194419 -0.00683668 -0.30590512 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.50302151
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000304
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13 -0.00108094 -0.44189552 -0.08978364 -1.85808994 0.00000000
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14 -0.00010124 0.00123947 0.01011078 -0.00889568 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 -0.00224050
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17 -0.00010124 0.00123947 0.01011078 -0.00889568 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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19 -0.00141402 -0.00042852 0.01062797 -0.02215599 0.00000000
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20 -0.00459654 0.03557312 0.08150618 -0.10453483 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 0.00359734
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23 -0.00459654 0.03557312 0.08150618 -0.10453483 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002
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25 -0.00504962 0.02568872 0.07547942 -0.25256399 0.00000000
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26 -0.83801115 -0.26625072 -0.14374200 -0.25492066 0.00000000
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27 -0.28347470 -0.19162054 -0.02349698 0.66275369 0.00000000
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28 -0.11359520 1.30202055 -0.46895873 4.99202451 0.00000000
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29 -0.00269652 -3.08818737 0.67324349 5.07097626 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944479
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000012
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32 0.01184285 -0.00814550 0.00550876 -0.01109733 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.01159027
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000007
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35 0.01458700 -0.04189179 0.00770058 -0.30585348 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.50145670
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000303
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38 0.00091753 -0.44123710 0.09780729 -1.85768911 0.00000000
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39 -0.00010178 -0.00118893 0.01014364 0.00888065 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 0.00224040
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42 -0.00010178 -0.00118893 0.01014364 0.00888065 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
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44 -0.00141557 0.00048235 0.01061410 0.02213698 0.00000000
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45 -0.00462773 -0.03513045 0.08216470 0.10440230 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 -0.00386799
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48 -0.00462773 -0.03513045 0.08216470 0.10440230 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
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50 -0.00507771 -0.02538146 0.07572215 0.25229804 0.00000000
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6 7 8 9 10
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1 0.00000000 0.52169593 0.00000000 0.00000000 -0.61122612
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2 0.00000000 0.22145286 0.00000000 0.00000000 -0.99647589
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3 0.00000000 -1.99631505 0.00000000 0.00000000 1.72620343
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4 0.00000000 0.67440345 0.00000000 0.00000000 -0.22831463
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5 -0.00000012 0.00000000 -0.01340546 0.00000098 0.00000000
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6 -0.01943427 0.00000000 -0.00000098 -0.01340546 0.00000000
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7 0.00000000 -0.00474375 0.00000000 0.00000000 -0.00586726
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8 -0.00000007 0.00000000 0.34110279 -0.00002503 0.00000000
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9 -0.01181864 0.00000000 0.00002503 0.34110279 0.00000000
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10 0.00000000 0.17623457 0.00000000 0.00000000 0.07196934
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11 -0.00000304 0.00000000 2.97507319 -0.00021835 0.00000000
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12 -0.50302151 0.00000000 0.00021835 2.97507319 0.00000000
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13 0.00000000 1.45164262 0.00000000 0.00000000 2.00172835
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14 0.00000000 0.03178675 0.00000000 0.00000000 -0.04687701
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00000001 0.00000000 -0.00017311 0.00000001 0.00000000
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17 0.00000000 0.03178675 0.00000000 0.00000000 -0.04687701
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18 -0.00224050 0.00000000 -0.00000001 -0.00017311 0.00000000
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19 0.00000000 0.03816592 0.00000000 0.00000000 -0.06129006
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20 0.00000000 0.23278323 0.00000000 0.00000000 -0.55057599
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000002 0.00000000 0.35364496 -0.00002596 0.00000000
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23 0.00000000 0.23278323 0.00000000 0.00000000 -0.55057599
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24 0.00359734 0.00000000 0.00002596 0.35364496 0.00000000
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25 0.00000000 0.59020557 0.00000000 0.00000000 -0.23306814
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26 0.00000000 0.52139583 0.00000000 0.00000000 -0.61126487
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27 0.00000000 0.21920672 0.00000000 0.00000000 -0.99810449
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28 0.00000000 -2.03083674 0.00000000 0.00000000 1.65453481
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29 0.00000000 0.67458478 0.00000000 0.00000000 -0.23158528
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30 -0.00000012 0.00000000 0.01340714 -0.00000098 0.00000000
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31 -0.01944479 0.00000000 0.00000098 0.01340714 0.00000000
|
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32 0.00000000 0.00474808 0.00000000 0.00000000 0.00588553
|
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33 -0.00000007 0.00000000 -0.34119443 0.00002504 0.00000000
|
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34 -0.01159027 0.00000000 -0.00002504 -0.34119443 0.00000000
|
|
35 0.00000000 -0.17532364 0.00000000 0.00000000 -0.07071978
|
|
36 -0.00000303 0.00000000 -2.97524800 0.00021836 0.00000000
|
|
37 -0.50145670 0.00000000 -0.00021836 -2.97524800 0.00000000
|
|
38 0.00000000 -1.44360267 0.00000000 0.00000000 -1.98533737
|
|
39 0.00000000 0.03180682 0.00000000 0.00000000 -0.04684283
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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41 0.00000001 0.00000000 -0.00017508 0.00000001 0.00000000
|
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42 0.00000000 0.03180682 0.00000000 0.00000000 -0.04684283
|
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43 0.00224040 0.00000000 -0.00000001 -0.00017508 0.00000000
|
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44 0.00000000 0.03814020 0.00000000 0.00000000 -0.06132065
|
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45 0.00000000 0.23313262 0.00000000 0.00000000 -0.54955979
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00000002 0.00000000 0.35365358 -0.00002596 0.00000000
|
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48 0.00000000 0.23313262 0.00000000 0.00000000 -0.54955979
|
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49 -0.00386799 0.00000000 0.00002596 0.35365358 0.00000000
|
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50 0.00000000 0.58998950 0.00000000 0.00000000 -0.23287118
|
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11 12 13 14 15
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1 0.41867407 -0.88741854 0.00000000 0.00000000 0.06259318
|
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2 3.12478929 -2.84524296 0.00000000 0.00000000 -0.70539864
|
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3 70.16713341 77.49942649 0.00000001 0.00000000 -2.05616620
|
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4 3.42913125 -0.85517001 0.00000000 0.00000000 0.36348588
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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 0.00904555 0.04108769 0.00000000 0.00000000 -0.06759722
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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 1.46008369 0.58056253 0.00000000 0.00000000 0.37847267
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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 16.58812048 15.93253601 0.00000000 0.00000000 1.79040973
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14 -0.01923067 -0.08339709 -0.02985478 -0.00000000 0.06477629
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15 0.00000000 0.00000000 -0.00000000 0.03447331 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01923067 -0.08339709 0.02985478 0.00000000 0.06477629
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05154825 -0.03464832 0.00000000 0.00000000 0.07971850
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20 -0.64406597 -2.02169532 0.46969213 0.00000002 0.34318847
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21 0.00000000 0.00000000 0.00000003 -0.54235375 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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23 -0.64406597 -2.02169532 -0.46969213 -0.00000002 0.34318847
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.24379860 -1.62742154 0.00000000 0.00000000 1.90898203
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26 -0.41850611 0.88742091 0.00000000 0.00000000 0.06253991
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27 -3.12433615 2.84551178 -0.00000000 0.00000000 -0.70591393
|
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28 -70.16730368 -77.49931605 -0.00000001 0.00000000 -2.05402605
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29 -3.42934629 0.85509968 0.00000000 0.00000000 0.36374859
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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 0.00904670 0.04108050 0.00000000 0.00000000 0.06759574
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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 1.46014200 0.58059602 0.00000000 0.00000000 -0.37818290
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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|
|
13 0.00000000 0.00000000 0.00000000 -2.85660899 0.37431233
|
|
14 0.00000000 0.00000000 0.00000000 0.01213933 -1.77858729
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00039349 -1.02743628 0.00008113 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01213933 -1.77858729
|
|
18 -0.61400336 -0.00008113 -1.02743628 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65505468 -1.21406646
|
|
20 0.00000000 0.00000000 0.00000000 0.26671071 -1.38316875
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00023656 -1.00819031 0.00007961 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26671071 -1.38316875
|
|
24 0.36913165 -0.00007961 -1.00819031 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75491401 -0.88348423
|
|
26 0.00000000 0.00000000 0.00000000 4.00973629 -4.86114188
|
|
27 0.00000000 0.00000000 0.00000000 20.01117424 3.94875645
|
|
28 0.00000000 0.00000000 0.00000000 10.54754473 1.97813893
|
|
29 0.00000000 0.00000000 0.00000000 0.73703095 -0.16165534
|
|
30 0.00044345 -0.58841382 0.00004646 0.00000000 0.00000000
|
|
31 0.69196320 -0.00004646 -0.58841382 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25507846 0.10207624
|
|
33 -0.00030324 3.24867519 -0.00025653 0.00000000 0.00000000
|
|
34 -0.47317548 0.00025653 3.24867519 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97057186 -0.69158092
|
|
36 0.00007201 0.73403897 -0.00005796 0.00000000 0.00000000
|
|
37 0.11237002 0.00005796 0.73403897 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85661155 -0.37463709
|
|
39 0.00000000 0.00000000 0.00000000 -0.01216863 -1.77864977
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00039371 -1.02723423 0.00008112 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01216863 -1.77864977
|
|
43 0.61436048 -0.00008112 -1.02723423 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65506036 -1.21410443
|
|
45 0.00000000 0.00000000 0.00000000 -0.26673232 -1.38332001
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00023634 -1.00831188 0.00007962 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26673232 -1.38332001
|
|
49 -0.36879641 -0.00007962 -1.00831188 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75489336 -0.88357044
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63387557 -5.79804394 14.46932086
|
|
2 0.00000000 0.00000000 -18.66690611 0.14486354 9.69291772
|
|
3 0.00000000 0.00000000 -30.80582687 0.27207484 -4.24361587
|
|
4 0.00000000 0.00000000 0.36037780 -0.03387958 0.64642461
|
|
5 0.00430935 1.12874620 0.00000000 0.00000000 0.00000000
|
|
6 -1.12874620 0.00430935 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.38428571 -0.17420867 3.00864691
|
|
8 -0.00051083 -0.13380079 0.00000000 0.00000000 0.00000000
|
|
9 0.13380079 -0.00051083 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.10655381 1.07227949 6.06129501
|
|
11 -0.00183219 -0.47990440 0.00000000 0.00000000 0.00000000
|
|
12 0.47990440 -0.00183219 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.90335573 0.01211578 -0.23023655
|
|
14 0.00000000 0.00000000 1.77361641 -0.44445770 0.83544950
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00491244 1.28671107 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77361641 -0.44445770 0.83544950
|
|
18 -1.28671107 0.00491244 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.64975484 1.25374673 3.60030438
|
|
20 0.00000000 0.00000000 3.24111057 -0.16898770 1.00104300
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00121745 -0.31888688 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.24111057 -0.16898770 1.00104300
|
|
24 0.31888688 -0.00121745 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35482597 0.12030753 1.84504452
|
|
26 0.00000000 0.00000000 -2.63380831 -5.79802371 -14.46935583
|
|
27 0.00000000 0.00000000 18.66679081 0.14437691 -9.69291243
|
|
28 0.00000000 0.00000000 30.80577948 0.27157086 4.24362250
|
|
29 0.00000000 0.00000000 -0.36037133 -0.03388867 -0.64642466
|
|
30 -0.00430937 -1.12875041 0.00000000 0.00000000 0.00000000
|
|
31 1.12875041 -0.00430937 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.38428423 0.17418882 3.00864682
|
|
33 0.00051083 0.13380033 0.00000000 0.00000000 0.00000000
|
|
34 -0.13380033 0.00051083 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.10654729 -1.07206365 6.06129633
|
|
36 0.00183219 0.47990542 0.00000000 0.00000000 0.00000000
|
|
37 -0.47990542 0.00183219 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.90334855 -0.01200594 -0.23023360
|
|
39 0.00000000 0.00000000 -1.77356678 -0.44443422 -0.83545102
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00491240 1.28670148 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77356678 -0.44443422 -0.83545102
|
|
43 -1.28670148 0.00491240 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.64970607 1.25373461 -3.60029752
|
|
45 0.00000000 0.00000000 -3.24107745 -0.16894754 -1.00104535
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00121745 -0.31888515 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.24107745 -0.16894754 -1.00104535
|
|
49 0.31888515 -0.00121745 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35480198 0.12029867 -1.84505178
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.43970950
|
|
2 -0.02546944
|
|
3 -0.00781935
|
|
4 0.06081245
|
|
5 0.07740685
|
|
6 0.07740685
|
|
7 0.16822152
|
|
8 0.20304594
|
|
9 0.20304594
|
|
10 0.22436736
|
|
11 0.28059974
|
|
12 0.39348489
|
|
13 0.59669400
|
|
14 0.59669401
|
|
15 0.64511628
|
|
16 0.67219018
|
|
17 0.67219018
|
|
18 0.71181366
|
|
19 0.71181366
|
|
20 0.78981092
|
|
21 0.85781943
|
|
22 0.87817205
|
|
23 0.87817213
|
|
24 0.88853730
|
|
25 0.88853730
|
|
26 1.05081802
|
|
27 1.53951493
|
|
28 1.66526266
|
|
29 1.66526266
|
|
30 2.05741981
|
|
31 2.54901024
|
|
32 2.71243259
|
|
33 3.16746071
|
|
34 3.16746071
|
|
35 3.19823837
|
|
36 3.19823954
|
|
37 3.83253058
|
|
38 3.99593542
|
|
39 3.99593753
|
|
40 4.00469864
|
|
41 4.00469864
|
|
42 4.09244883
|
|
43 4.09244883
|
|
44 4.73227392
|
|
45 5.11485455
|
|
46 5.31053404
|
|
47 5.31053404
|
|
48 5.32180224
|
|
49 5.55252300
|
|
50 9.45839281
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0744741660 au
|
|
GIC Ensemble energy: -1.0151012023 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1685278512 au
|
|
Kinetic energy state 2: 0.3477507812 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6836870419 au
|
|
Potential energy state 2: -1.1864877409 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3372716513 au
|
|
Hartree energy state 2: 0.3993086357 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5920820758 au
|
|
Exchange energy state 2: -0.0303811138 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0950412377 au
|
|
Correlation energy state 2: -0.0389620511 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0164646697 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0164646697 au
|
|
|
|
x ensemble derivative state 2: -0.1481820269 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1481820269 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1342604690 au
|
|
Individual energy state 2: 0.0573321984 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1915926674 au
|
|
|
|
x energy contribution : 0.5617009620 au
|
|
c energy contribution : 0.0560791867 au
|
|
xc energy contribution : 0.6177801486 au
|
|
|
|
x ensemble derivative : -0.1646466966 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1646466966 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 32.4248880520 eV
|
|
|
|
x energy contribution : 15.2846617044 eV
|
|
c energy contribution : 1.5259923959 eV
|
|
xc energy contribution : 16.8106541002 eV
|
|
|
|
x ensemble derivative : -4.4802648179 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.4802648179 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 47.814 seconds
|
|
|