940 lines
60 KiB
Plaintext
940 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.85000000
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2 0.15000000
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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 0.019526 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 0.837259 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.522 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 16.0995663043 | -0.7434870242 | -0.1030701274 | 0.053476 | 2.000016 |
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| 2 | -1.0128498926 | -0.4749260061 | -0.0847291297 | 0.035655 | 2.000000 |
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| 3 | -1.0157910834 | -0.4889095276 | -0.0861751962 | 0.014679 | 2.000000 |
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| 4 | -1.0164753500 | -0.4962898706 | -0.0870409920 | 0.001841 | 2.000000 |
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| 5 | -1.0164870014 | -0.4975726123 | -0.0871863659 | 0.000038 | 2.000000 |
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| 6 | -1.0164870132 | -0.4975620979 | -0.0871867192 | 0.000002 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.2709503716 au
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Kinetic energy: 1.0621686073 au
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Potential energy: -3.3331189789 au
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-------------------------------------------------
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Two-electron energy: 0.5401776441 au
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Coulomb energy: 1.1249264613 au
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Exchange energy: -0.4975620979 au
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Correlation energy: -0.0871867192 au
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-------------------------------------------------
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Electronic energy: -1.7307727275 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0164870132 au
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-------------------------------------------------
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KS HOMO energy: -12.405620 eV
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KS LUMO energy: -0.885571 eV
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KS HOMO-LUMO gap: 11.520050 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 -0.84468104 -0.27824894 0.15131299 0.25725361 0.00000000
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2 -0.28454630 -0.17669687 0.02553992 -0.62087560 0.00000000
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3 -0.11074345 1.46830917 0.42284122 -4.64818097 0.00000000
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4 -0.00217475 -2.90910060 -0.65783495 -5.14120859 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00111490
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01937015
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7 -0.01230454 0.00861587 0.00550146 -0.01100114 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00087014
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.01511785
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10 -0.01615735 0.04944256 0.01010023 -0.29028628 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02874908
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.49948516
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13 -0.00104921 0.50436229 0.11318972 -1.76035396 0.00000000
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14 -0.00017170 -0.00093459 -0.00954462 -0.00852101 0.00000000
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15 0.00000001 0.00000000 -0.00000000 -0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00013978
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17 -0.00017179 -0.00093463 -0.00954460 -0.00852096 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00242848
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19 -0.00164884 0.00128414 -0.00986745 -0.02144271 0.00000000
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20 -0.00426108 -0.03002094 -0.07832261 -0.10340220 0.00000000
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21 0.00000000 0.00000001 0.00000000 -0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027288
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23 -0.00426113 -0.03002104 -0.07832264 -0.10340212 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00474093
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25 -0.00542872 -0.01657504 -0.06666797 -0.24319924 0.00000000
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26 -0.84468104 0.27824894 0.15131299 -0.25725361 0.00000000
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27 -0.28454630 0.17669687 0.02553992 0.62087560 0.00000000
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28 -0.11074345 -1.46830917 0.42284122 4.64818097 0.00000000
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29 -0.00217475 2.90910060 -0.65783495 5.14120859 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00111490
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01937015
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32 0.01230454 0.00861587 -0.00550146 -0.01100114 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00087014
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01511785
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35 0.01615735 0.04944256 -0.01010023 -0.29028628 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02874908
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.49948516
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38 0.00104921 0.50436229 -0.11318972 -1.76035396 0.00000000
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39 -0.00017170 0.00093459 -0.00954462 0.00852101 0.00000000
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40 0.00000001 -0.00000000 -0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013978
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42 -0.00017179 0.00093463 -0.00954460 0.00852096 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00242848
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44 -0.00164884 -0.00128414 -0.00986745 0.02144271 0.00000000
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45 -0.00426108 0.03002094 -0.07832261 0.10340220 0.00000000
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46 0.00000000 -0.00000001 0.00000000 0.00000001 0.00000000
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||
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00027288
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48 -0.00426113 0.03002104 -0.07832264 0.10340212 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00474093
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50 -0.00542872 0.01657504 -0.06666797 0.24319924 0.00000000
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|
6 7 8 9 10
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1 0.00000000 -0.51434449 0.00000000 0.00000000 -0.61204896
|
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2 0.00000000 -0.21634262 0.00000000 0.00000000 -0.99394756
|
||
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3 0.00000000 2.00215019 0.00000000 0.00000000 1.68824262
|
||
|
4 0.00000000 -0.68164034 0.00000000 0.00000000 -0.23227976
|
||
|
5 0.01937013 0.00000000 0.00077072 0.01315565 0.00000000
|
||
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6 0.00111489 0.00000000 -0.01315565 0.00077072 0.00000000
|
||
|
7 0.00000000 0.00432763 0.00000000 0.00000000 -0.00596846
|
||
|
8 0.01511777 0.00000000 -0.01983445 -0.33855866 0.00000000
|
||
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9 0.00087014 0.00000000 0.33855869 -0.01983445 0.00000000
|
||
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10 0.00000000 -0.17446386 0.00000000 0.00000000 0.07000553
|
||
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11 0.49948522 0.00000000 -0.17371258 -2.96513885 0.00000000
|
||
|
12 0.02874908 0.00000000 2.96513878 -0.17371258 0.00000000
|
||
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13 0.00000000 -1.44848857 0.00000000 0.00000000 1.98510186
|
||
|
14 0.00000000 -0.03133239 0.00000000 0.00000000 -0.04661189
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00242848 0.00000000 0.00001316 0.00022462 0.00000000
|
||
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17 0.00000000 -0.03133242 0.00000000 0.00000000 -0.04661192
|
||
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18 0.00013978 0.00000000 -0.00022461 0.00001316 0.00000000
|
||
|
19 0.00000000 -0.03765710 0.00000000 0.00000000 -0.06117471
|
||
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20 0.00000000 -0.22893060 0.00000000 0.00000000 -0.54646270
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||
|
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
|
||
|
22 -0.00474098 0.00000000 -0.02053465 -0.35051054 0.00000000
|
||
|
23 0.00000000 -0.22893057 0.00000000 0.00000000 -0.54646258
|
||
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24 -0.00027288 0.00000000 0.35051052 -0.02053465 0.00000000
|
||
|
25 0.00000000 -0.58224343 0.00000000 0.00000000 -0.23293810
|
||
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26 0.00000000 -0.51434449 0.00000000 0.00000000 -0.61204896
|
||
|
27 0.00000000 -0.21634262 0.00000000 0.00000000 -0.99394756
|
||
|
28 0.00000000 2.00215019 0.00000000 0.00000000 1.68824262
|
||
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29 0.00000000 -0.68164034 0.00000000 0.00000000 -0.23227976
|
||
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30 0.01937013 0.00000000 -0.00077072 -0.01315565 0.00000000
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31 0.00111489 0.00000000 0.01315565 -0.00077072 0.00000000
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32 0.00000000 -0.00432763 0.00000000 0.00000000 0.00596846
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33 0.01511777 0.00000000 0.01983445 0.33855866 0.00000000
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34 0.00087014 0.00000000 -0.33855869 0.01983445 0.00000000
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35 0.00000000 0.17446386 0.00000000 0.00000000 -0.07000553
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36 0.49948522 0.00000000 0.17371258 2.96513885 0.00000000
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37 0.02874908 0.00000000 -2.96513878 0.17371258 0.00000000
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38 0.00000000 1.44848857 0.00000000 0.00000000 -1.98510186
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39 0.00000000 -0.03133239 0.00000000 0.00000000 -0.04661189
|
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00242848 0.00000000 0.00001316 0.00022462 0.00000000
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42 0.00000000 -0.03133242 0.00000000 0.00000000 -0.04661192
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43 -0.00013978 0.00000000 -0.00022461 0.00001316 0.00000000
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44 0.00000000 -0.03765710 0.00000000 0.00000000 -0.06117471
|
||
|
45 0.00000000 -0.22893060 0.00000000 0.00000000 -0.54646270
|
||
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46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
|
||
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47 0.00474098 0.00000000 -0.02053465 -0.35051054 0.00000000
|
||
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48 0.00000000 -0.22893057 0.00000000 0.00000000 -0.54646258
|
||
|
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|
41 0.00000000 0.00000000 0.01875082 0.33109631 0.00000000
|
||
|
42 -0.56051386 0.68400352 0.00000000 0.00000000 -0.59140574
|
||
|
43 0.00000000 0.00000000 -0.33109630 0.01875083 0.00000000
|
||
|
44 -0.90693518 -0.24258978 0.00000000 0.00000000 -0.00000030
|
||
|
45 -1.57216273 4.13275578 0.00000000 0.00000000 -0.21378987
|
||
|
46 0.00000001 0.00000000 0.00000000 0.00000000 -0.00222118
|
||
|
47 0.00000000 0.00000000 -0.00908972 -0.16050351 0.00000000
|
||
|
48 -1.57216284 4.13275578 0.00000000 0.00000000 0.21378887
|
||
|
49 0.00000000 0.00000000 0.16050350 -0.00908972 0.00000000
|
||
|
50 -0.81364283 1.39798293 0.00000000 0.00000000 -0.00000032
|
||
|
36 37 38 39 40
|
||
|
1 -0.00000021 0.08499612 -0.00000042 0.00000004 0.00000000
|
||
|
2 0.00000010 1.82310859 -0.00001003 0.00000108 0.00000000
|
||
|
3 0.00000008 0.59531237 -0.00001141 0.00000123 0.00000000
|
||
|
4 -0.00000001 -0.08212295 -0.00000013 0.00000001 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03880774
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69110999
|
||
|
7 0.00000000 1.00338049 0.00000001 -0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02652020
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47228660
|
||
|
10 0.00000001 -2.15678167 -0.00000452 0.00000049 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00631673
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11249182
|
||
|
13 0.00000002 -0.72209008 -0.00000245 0.00000026 0.00000000
|
||
|
14 -0.00532127 -0.04821312 -0.82004194 -0.00499735 0.00000000
|
||
|
15 0.68289617 -0.00000000 -0.00577040 0.94690325 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03442518
|
||
|
17 0.00532121 -0.04821307 0.82004258 0.00499728 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61306305
|
||
|
19 -0.00000003 -0.52691315 -0.00000026 0.00000003 0.00000000
|
||
|
20 0.00192354 -0.11587863 0.45887637 0.00279628 0.00000000
|
||
|
21 -0.24686271 0.00000000 0.00322898 -0.52986385 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02070124
|
||
|
23 -0.00192365 -0.11587864 -0.45887459 -0.00279647 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.36865938
|
||
|
25 -0.00000003 -1.54453435 -0.00000020 0.00000002 0.00000000
|
||
|
26 -0.00000021 0.08499612 0.00000042 -0.00000004 0.00000000
|
||
|
27 0.00000010 1.82310859 0.00001003 -0.00000108 0.00000000
|
||
|
28 0.00000008 0.59531237 0.00001141 -0.00000123 0.00000000
|
||
|
29 -0.00000001 -0.08212295 0.00000013 -0.00000001 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03880774
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69110999
|
||
|
32 -0.00000000 -1.00338049 0.00000001 -0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02652020
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47228660
|
||
|
35 -0.00000001 2.15678167 -0.00000452 0.00000049 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00631673
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11249182
|
||
|
38 -0.00000002 0.72209008 -0.00000245 0.00000026 0.00000000
|
||
|
39 -0.00532127 -0.04821312 0.82004194 0.00499735 0.00000000
|
||
|
40 0.68289617 -0.00000000 0.00577040 -0.94690325 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03442518
|
||
|
42 0.00532121 -0.04821307 -0.82004258 -0.00499728 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61306305
|
||
|
44 -0.00000003 -0.52691315 0.00000026 -0.00000003 0.00000000
|
||
|
45 0.00192354 -0.11587863 -0.45887637 -0.00279628 0.00000000
|
||
|
46 -0.24686271 0.00000000 -0.00322898 0.52986385 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02070124
|
||
|
48 -0.00192365 -0.11587864 0.45887459 0.00279647 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.36865938
|
||
|
50 -0.00000003 -1.54453435 0.00000020 -0.00000002 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -4.00625707 -4.85699470
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.01061716 3.95057276
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.54987735 1.97979198
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.73799025 -0.16182630
|
||
|
5 -0.69111000 0.03311037 -0.58970605 0.00000000 0.00000000
|
||
|
6 -0.03880774 -0.58970610 -0.03311036 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.25719478 -0.10206048
|
||
|
8 0.47228659 -0.18226267 3.24615581 0.00000000 0.00000000
|
||
|
9 0.02652020 3.24615595 0.18226267 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.97040079 0.69058203
|
||
|
11 -0.11249182 -0.04125022 0.73467946 0.00000000 0.00000000
|
||
|
12 -0.00631673 0.73467951 0.04125022 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.85780430 0.37580865
|
||
|
14 0.00000000 0.00000000 0.00000000 0.01162751 -1.77833989
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
||
|
16 0.61306303 -0.05746200 1.02341654 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.01162713 -1.77833978
|
||
|
18 0.03442518 1.02341649 0.05746201 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.65340902 -1.21823079
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26586901 -1.38497865
|
||
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
||
|
22 -0.36865934 -0.05660651 1.00817983 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26586923 -1.38497868
|
||
|
24 -0.02070124 1.00817989 0.05660651 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.75610030 -0.88415459
|
||
|
26 0.00000000 0.00000000 0.00000000 4.00625707 -4.85699470
|
||
|
27 0.00000000 0.00000000 0.00000000 20.01061716 3.95057276
|
||
|
28 0.00000000 0.00000000 0.00000000 10.54987735 1.97979198
|
||
|
29 0.00000000 0.00000000 0.00000000 0.73799025 -0.16182630
|
||
|
30 -0.69111000 -0.03311037 0.58970605 0.00000000 0.00000000
|
||
|
31 -0.03880774 0.58970610 0.03311036 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.25719478 0.10206048
|
||
|
33 0.47228659 0.18226267 -3.24615581 0.00000000 0.00000000
|
||
|
34 0.02652020 -3.24615595 -0.18226267 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.97040079 -0.69058203
|
||
|
36 -0.11249182 0.04125022 -0.73467946 0.00000000 0.00000000
|
||
|
37 -0.00631673 -0.73467951 -0.04125022 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.85780430 -0.37580865
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.01162751 -1.77833989
|
||
|
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
||
|
41 -0.61306303 -0.05746200 1.02341654 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.01162713 -1.77833978
|
||
|
43 -0.03442518 1.02341649 0.05746201 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.65340902 -1.21823079
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26586901 -1.38497865
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
||
|
47 0.36865934 -0.05660651 1.00817983 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26586923 -1.38497868
|
||
|
49 0.02070124 1.00817989 0.05660651 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.75610030 -0.88415459
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.62991985 -5.80964342 14.47248323
|
||
|
2 0.00000000 0.00000000 -18.70732803 0.15187075 9.69093632
|
||
|
3 0.00000000 0.00000000 -30.85901424 0.27596110 -4.25880078
|
||
|
4 0.00000000 0.00000000 0.36024885 -0.03421421 0.64715853
|
||
|
5 0.06344144 1.12593373 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.12593371 0.06344144 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.38686609 -0.17612715 3.00830311
|
||
|
8 -0.00732754 -0.13004619 0.00000000 0.00000000 0.00000000
|
||
|
9 0.13004622 -0.00732753 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.12574091 1.07634111 6.06163562
|
||
|
11 -0.02698681 -0.47895132 0.00000000 0.00000000 0.00000000
|
||
|
12 0.47895137 -0.02698681 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.91449900 0.01352491 -0.23272235
|
||
|
14 0.00000000 0.00000000 1.77389807 -0.44864227 0.83653763
|
||
|
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
|
||
|
16 0.07248865 1.28650000 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77389780 -0.44864224 0.83653761
|
||
|
18 -1.28650003 0.07248865 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.64633134 1.25172174 3.60167607
|
||
|
20 0.00000000 0.00000000 3.24516555 -0.17207606 1.00299655
|
||
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
||
|
22 -0.01789691 -0.31762720 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.24516566 -0.17207607 1.00299655
|
||
|
24 0.31762724 -0.01789690 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35433008 0.11975930 1.84670269
|
||
|
26 0.00000000 0.00000000 -2.62991985 -5.80964342 -14.47248323
|
||
|
27 0.00000000 0.00000000 18.70732803 0.15187075 -9.69093632
|
||
|
28 0.00000000 0.00000000 30.85901424 0.27596110 4.25880078
|
||
|
29 0.00000000 0.00000000 -0.36024885 -0.03421421 -0.64715853
|
||
|
30 -0.06344144 -1.12593373 0.00000000 0.00000000 0.00000000
|
||
|
31 1.12593371 -0.06344144 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.38686609 0.17612715 3.00830311
|
||
|
33 0.00732754 0.13004619 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.13004622 0.00732753 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.12574091 -1.07634111 6.06163562
|
||
|
36 0.02698681 0.47895132 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.47895137 0.02698681 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.91449900 -0.01352491 -0.23272235
|
||
|
39 0.00000000 0.00000000 -1.77389807 -0.44864227 -0.83653763
|
||
|
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
|
||
|
41 0.07248865 1.28650000 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77389780 -0.44864224 -0.83653761
|
||
|
43 -1.28650003 0.07248865 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.64633134 1.25172174 -3.60167607
|
||
|
45 0.00000000 0.00000000 -3.24516555 -0.17207606 -1.00299655
|
||
|
46 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
||
|
47 -0.01789691 -0.31762720 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.24516566 -0.17207607 -1.00299655
|
||
|
49 0.31762724 -0.01789690 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35433008 0.11975930 -1.84670269
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.45589815
|
||
|
2 -0.03254413
|
||
|
3 -0.01282548
|
||
|
4 0.05479771
|
||
|
5 0.07019136
|
||
|
6 0.07019149
|
||
|
7 0.16115764
|
||
|
8 0.19586177
|
||
|
9 0.19586185
|
||
|
10 0.21857764
|
||
|
11 0.27300292
|
||
|
12 0.38585886
|
||
|
13 0.58890613
|
||
|
14 0.58890617
|
||
|
15 0.63628508
|
||
|
16 0.66043779
|
||
|
17 0.66043814
|
||
|
18 0.70373227
|
||
|
19 0.70373235
|
||
|
20 0.78161936
|
||
|
21 0.84834090
|
||
|
22 0.87034573
|
||
|
23 0.87034581
|
||
|
24 0.88069175
|
||
|
25 0.88069180
|
||
|
26 1.04224419
|
||
|
27 1.52816675
|
||
|
28 1.65430265
|
||
|
29 1.65430297
|
||
|
30 2.04742764
|
||
|
31 2.53697642
|
||
|
32 2.70052515
|
||
|
33 3.14942267
|
||
|
34 3.14942315
|
||
|
35 3.18289061
|
||
|
36 3.18289184
|
||
|
37 3.81738732
|
||
|
38 3.98181998
|
||
|
39 3.98182214
|
||
|
40 3.99085966
|
||
|
41 3.99086001
|
||
|
42 4.07975623
|
||
|
43 4.07975656
|
||
|
44 4.71899238
|
||
|
45 5.10132570
|
||
|
46 5.29447570
|
||
|
47 5.29447642
|
||
|
48 5.30744613
|
||
|
49 5.53692635
|
||
|
50 9.44350505
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -1.0164870132 au
|
||
|
GIC Ensemble energy: -0.9342979242 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.1834558633 au
|
||
|
Kinetic energy state 2: 0.3748741571 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.7029401623 au
|
||
|
Potential energy state 2: -1.2374656062 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.3468405028 au
|
||
|
Hartree energy state 2: 0.4153408192 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.5755853420 au
|
||
|
Exchange energy state 2: -0.0554303817 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0950434904 au
|
||
|
Correlation energy state 2: -0.0426650159 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0000000000 au
|
||
|
c ensemble derivative state 1: 0.0000000000 au
|
||
|
xc ensemble derivative state 1: 0.0000000000 au
|
||
|
|
||
|
x ensemble derivative state 2: 0.0000000000 au
|
||
|
c ensemble derivative state 2: 0.0000000000 au
|
||
|
xc ensemble derivative state 2: 0.0000000000 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.1289869143 au
|
||
|
Individual energy state 2: 0.1689396867 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.2979266010 au
|
||
|
|
||
|
x energy contribution : 0.5201549602 au
|
||
|
c energy contribution : 0.0523784745 au
|
||
|
xc energy contribution : 0.5725334347 au
|
||
|
|
||
|
x ensemble derivative : 0.0000000000 au
|
||
|
c ensemble derivative : 0.0000000000 au
|
||
|
xc ensemble derivative : 0.0000000000 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 35.3183817656 eV
|
||
|
|
||
|
x energy contribution : 14.1541374131 eV
|
||
|
c energy contribution : 1.4252908887 eV
|
||
|
xc energy contribution : 15.5794283018 eV
|
||
|
|
||
|
x ensemble derivative : 0.0000000000 eV
|
||
|
c ensemble derivative : 0.0000000000 eV
|
||
|
xc ensemble derivative : 0.0000000000 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 37.609 seconds
|
||
|
|