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 0.82500000
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2 0.17500000
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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 0.013918 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 1.027461 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.410 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 | 15.9108797168 | -0.7339354780 | -0.1026533863 | 0.062329 | 2.000016 |
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| 2 | -0.9904852267 | -0.4621292855 | -0.0833746479 | 0.038232 | 2.000000 |
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| 3 | -0.9942844696 | -0.4785193049 | -0.0851048429 | 0.015467 | 2.000000 |
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| 4 | -0.9951242325 | -0.4877285693 | -0.0861900869 | 0.001380 | 2.000000 |
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| 5 | -0.9951320312 | -0.4887234852 | -0.0863090814 | 0.000024 | 2.000000 |
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| 6 | -0.9951320400 | -0.4887234947 | -0.0863102816 | 0.000003 | 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: -2.2356110977 au
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Kinetic energy: 1.0561245777 au
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Potential energy: -3.2917356754 au
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-------------------------------------------------
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Two-electron energy: 0.5261933434 au
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Coulomb energy: 1.1012271197 au
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Exchange energy: -0.4887234947 au
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Correlation energy: -0.0863102816 au
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-------------------------------------------------
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Electronic energy: -1.7094177543 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9951320400 au
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-------------------------------------------------
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KS HOMO energy: -12.720097 eV
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KS LUMO energy: -0.996599 eV
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KS HOMO-LUMO gap: 11.723498 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 -0.85063520 -0.28990810 0.15597159 -0.25928306 0.00000000
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2 -0.28546806 -0.17135661 0.02781779 0.58997884 0.00000000
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3 -0.10812924 1.53497703 0.40208230 4.38039348 0.00000000
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4 -0.00177612 -2.77060491 -0.65099436 5.19110423 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00113604
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01934588
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7 -0.01261899 0.00903113 0.00555190 0.01095685 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00104951
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.01787223
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10 -0.01709737 0.05420940 0.01171446 0.27962918 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02923584
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.49786263
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13 -0.00126984 0.53631030 0.12338822 1.68273718 0.00000000
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14 -0.00021196 -0.00076499 -0.00917719 0.00826961 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 -0.00014878
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17 -0.00021202 -0.00076502 -0.00917718 0.00826958 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00253366
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19 -0.00181229 0.00182944 -0.00937254 0.02095760 0.00000000
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20 -0.00397389 -0.02678429 -0.07584607 0.10201841 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 0.00031222
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23 -0.00397389 -0.02678428 -0.07584606 0.10201842 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00531684
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25 -0.00565234 -0.01145702 -0.06153473 0.23597628 0.00000000
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26 -0.85063520 0.28990810 0.15597159 0.25928306 0.00000000
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27 -0.28546806 0.17135661 0.02781779 -0.58997884 0.00000000
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28 -0.10812924 -1.53497703 0.40208230 -4.38039348 0.00000000
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29 -0.00177612 2.77060491 -0.65099436 -5.19110423 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00113604
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01934588
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32 0.01261899 0.00903113 -0.00555190 0.01095685 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00104951
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.01787223
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35 0.01709737 0.05420940 -0.01171446 0.27962918 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02923584
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.49786263
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38 0.00126984 0.53631030 -0.12338822 1.68273718 0.00000000
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39 -0.00021196 0.00076499 -0.00917719 -0.00826961 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 0.00014878
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42 -0.00021202 0.00076502 -0.00917718 -0.00826958 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00253366
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44 -0.00181229 -0.00182944 -0.00937254 -0.02095760 0.00000000
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45 -0.00397389 0.02678429 -0.07584607 -0.10201841 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 -0.00031222
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48 -0.00397389 0.02678428 -0.07584606 -0.10201842 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00531684
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50 -0.00565234 0.01145702 -0.06153473 -0.23597628 0.00000000
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6 7 8 9 10
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1 0.00000000 0.51195483 0.00000000 0.00000000 0.61039875
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2 0.00000000 0.21736948 0.00000000 0.00000000 0.99005628
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3 0.00000000 -1.99882356 0.00000000 0.00000000 -1.67846945
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4 0.00000000 0.68687350 0.00000000 0.00000000 0.23177246
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5 -0.01934587 0.00000000 0.00081601 0.01295844 0.00000000
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6 -0.00113604 0.00000000 -0.01295844 0.00081601 0.00000000
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7 0.00000000 -0.00400635 0.00000000 0.00000000 0.00602226
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8 -0.01787216 0.00000000 -0.02119970 -0.33665498 0.00000000
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9 -0.00104950 0.00000000 0.33665505 -0.02119970 0.00000000
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10 0.00000000 0.17334436 0.00000000 0.00000000 -0.06973759
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11 -0.49786268 0.00000000 -0.18633344 -2.95900828 0.00000000
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12 -0.02923584 0.00000000 2.95900837 -0.18633344 0.00000000
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13 0.00000000 1.44007012 0.00000000 0.00000000 -1.98416016
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14 0.00000000 0.03113992 0.00000000 0.00000000 0.04628717
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 -0.00253366 0.00000000 0.00001643 0.00026096 0.00000000
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17 0.00000000 0.03113994 0.00000000 0.00000000 0.04628717
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18 -0.00014878 0.00000000 -0.00026096 0.00001643 0.00000000
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19 0.00000000 0.03751161 0.00000000 0.00000000 0.06091461
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20 0.00000000 0.22784883 0.00000000 0.00000000 0.54265002
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21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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22 0.00531685 0.00000000 -0.02189965 -0.34777032 0.00000000
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23 0.00000000 0.22784886 0.00000000 0.00000000 0.54265005
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24 0.00031222 0.00000000 0.34777038 -0.02189965 0.00000000
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25 0.00000000 0.57657550 0.00000000 0.00000000 0.23096416
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26 0.00000000 0.51195483 0.00000000 0.00000000 0.61039875
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27 0.00000000 0.21736948 0.00000000 0.00000000 0.99005628
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28 0.00000000 -1.99882356 0.00000000 0.00000000 -1.67846945
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29 0.00000000 0.68687350 0.00000000 0.00000000 0.23177246
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30 -0.01934587 0.00000000 -0.00081601 -0.01295844 0.00000000
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31 -0.00113604 0.00000000 0.01295844 -0.00081601 0.00000000
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32 0.00000000 0.00400635 0.00000000 0.00000000 -0.00602226
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33 -0.01787216 0.00000000 0.02119970 0.33665498 0.00000000
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34 -0.00104950 0.00000000 -0.33665505 0.02119970 0.00000000
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35 0.00000000 -0.17334436 0.00000000 0.00000000 0.06973759
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36 -0.49786268 0.00000000 0.18633344 2.95900828 0.00000000
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37 -0.02923584 0.00000000 -2.95900837 0.18633344 0.00000000
|
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38 0.00000000 -1.44007012 0.00000000 0.00000000 1.98416016
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39 0.00000000 0.03113992 0.00000000 0.00000000 0.04628717
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00253366 0.00000000 0.00001643 0.00026096 0.00000000
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42 0.00000000 0.03113994 0.00000000 0.00000000 0.04628717
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43 0.00014878 0.00000000 -0.00026096 0.00001643 0.00000000
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44 0.00000000 0.03751161 0.00000000 0.00000000 0.06091461
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45 0.00000000 0.22784883 0.00000000 0.00000000 0.54265002
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46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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47 -0.00531685 0.00000000 -0.02189965 -0.34777032 0.00000000
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48 0.00000000 0.22784886 0.00000000 0.00000000 0.54265005
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49 -0.00031222 0.00000000 0.34777038 -0.02189965 0.00000000
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50 0.00000000 0.57657550 0.00000000 0.00000000 0.23096416
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11 12 13 14 15
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1 0.43887385 -0.87795373 -0.00000018 -0.00000000 0.06572112
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2 3.12934297 -2.75680017 0.00000012 0.00000000 -0.68479389
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3 68.22569354 78.96510728 0.00000076 0.00000001 -2.08348862
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4 3.51722669 -0.80339028 -0.00000013 -0.00000000 0.36925099
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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 0.00773767 0.04127727 0.00000001 0.00000000 -0.06802370
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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 1.42399285 0.61320516 -0.00000007 -0.00000000 0.37092424
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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 16.19194678 16.28636126 -0.00000041 -0.00000001 1.78244240
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14 -0.01714414 -0.08314668 0.02884474 -0.00276153 0.06531163
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15 -0.00000000 0.00000000 0.00318874 0.03330704 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01714411 -0.08314671 -0.02884478 0.00276153 0.06531159
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05067282 -0.03243970 -0.00000004 -0.00000000 0.07985635
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20 -0.59754269 -2.02126131 -0.46725090 0.04473350 0.35265432
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21 -0.00000000 0.00000000 -0.05165380 -0.53953467 -0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.59754268 -2.02126133 0.46725057 -0.04473351 0.35265459
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.26810759 -1.60781856 -0.00000054 -0.00000001 1.90507061
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26 -0.43887385 0.87795373 -0.00000018 -0.00000000 0.06572112
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27 -3.12934297 2.75680017 0.00000012 0.00000000 -0.68479389
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28 -68.22569354 -78.96510728 0.00000076 0.00000001 -2.08348862
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29 -3.51722669 0.80339028 -0.00000013 -0.00000000 0.36925099
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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 0.00773767 0.04127727 -0.00000001 -0.00000000 0.06802370
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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 1.42399285 0.61320516 0.00000007 0.00000000 -0.37092424
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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|
|
4 0.00000000 0.00000000 0.00000000 -0.73873020 -0.16197832
|
|
5 -0.69123169 0.03305909 -0.59126987 0.00000000 0.00000000
|
|
6 -0.03869170 -0.59126990 -0.03305909 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25884380 -0.10177866
|
|
8 0.47258280 -0.18163590 3.24860241 0.00000000 0.00000000
|
|
9 0.02645283 3.24860252 0.18163590 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97199836 0.68891271
|
|
11 -0.11261890 -0.04116395 0.73622728 0.00000000 0.00000000
|
|
12 -0.00630384 0.73622732 0.04116395 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85970023 0.37672003
|
|
14 0.00000000 0.00000000 0.00000000 0.01136588 -1.77793571
|
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
|
16 0.61302558 -0.05712778 1.02174438 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01136566 -1.77793565
|
|
18 0.03431412 1.02174435 0.05712778 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65205852 -1.22227635
|
|
20 0.00000000 0.00000000 0.00000000 0.26557601 -1.38636594
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
22 -0.36896001 -0.05644639 1.00955752 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26557614 -1.38636596
|
|
24 -0.02065254 1.00955757 0.05644639 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75717989 -0.88509620
|
|
26 0.00000000 0.00000000 0.00000000 4.00276702 -4.85145157
|
|
27 0.00000000 0.00000000 0.00000000 20.01435751 3.95265687
|
|
28 0.00000000 0.00000000 0.00000000 10.55616995 1.98189062
|
|
29 0.00000000 0.00000000 0.00000000 0.73873020 -0.16197832
|
|
30 -0.69123169 -0.03305909 0.59126987 0.00000000 0.00000000
|
|
31 -0.03869170 0.59126990 0.03305909 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25884380 0.10177866
|
|
33 0.47258280 0.18163590 -3.24860241 0.00000000 0.00000000
|
|
34 0.02645283 -3.24860252 -0.18163590 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97199836 -0.68891271
|
|
36 -0.11261890 0.04116395 -0.73622728 0.00000000 0.00000000
|
|
37 -0.00630384 -0.73622732 -0.04116395 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85970023 -0.37672003
|
|
39 0.00000000 0.00000000 0.00000000 -0.01136588 -1.77793571
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
|
41 -0.61302558 -0.05712778 1.02174438 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01136566 -1.77793565
|
|
43 -0.03431412 1.02174435 0.05712778 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65205852 -1.22227635
|
|
45 0.00000000 0.00000000 0.00000000 -0.26557601 -1.38636594
|
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
47 0.36896001 -0.05644639 1.00955752 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26557614 -1.38636596
|
|
49 0.02065254 1.00955757 0.05644639 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75717989 -0.88509620
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.62750704 -5.82066137 14.47516682
|
|
2 0.00000000 0.00000000 -18.74027536 0.15952439 9.68976185
|
|
3 0.00000000 0.00000000 -30.90601926 0.28013218 -4.27133245
|
|
4 0.00000000 0.00000000 0.36022481 -0.03455093 0.64773899
|
|
5 0.06343366 1.12516840 0.00000000 0.00000000 0.00000000
|
|
6 -1.12516838 0.06343366 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.38911116 -0.17758012 3.00801275
|
|
8 -0.00718616 -0.12746614 0.00000000 0.00000000 0.00000000
|
|
9 0.12746616 -0.00718616 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.14128539 1.07984764 6.06215089
|
|
11 -0.02699864 -0.47889421 0.00000000 0.00000000 0.00000000
|
|
12 0.47889424 -0.02699864 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.92420753 0.01476561 -0.23476137
|
|
14 0.00000000 0.00000000 1.77420936 -0.45280334 0.83746069
|
|
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
|
|
16 0.07260442 1.28783666 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77420919 -0.45280332 0.83746068
|
|
18 -1.28783668 0.07260442 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.64359898 1.24951223 3.60281843
|
|
20 0.00000000 0.00000000 3.24887706 -0.17514515 1.00461905
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01787817 -0.31711801 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.24887713 -0.17514516 1.00461905
|
|
24 0.31711803 -0.01787817 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35427418 0.11884417 1.84814665
|
|
26 0.00000000 0.00000000 -2.62750704 -5.82066137 -14.47516682
|
|
27 0.00000000 0.00000000 18.74027536 0.15952439 -9.68976185
|
|
28 0.00000000 0.00000000 30.90601926 0.28013218 4.27133245
|
|
29 0.00000000 0.00000000 -0.36022481 -0.03455093 -0.64773899
|
|
30 -0.06343366 -1.12516840 0.00000000 0.00000000 0.00000000
|
|
31 1.12516838 -0.06343366 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.38911116 0.17758012 3.00801275
|
|
33 0.00718616 0.12746614 0.00000000 0.00000000 0.00000000
|
|
34 -0.12746616 0.00718616 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.14128539 -1.07984764 6.06215089
|
|
36 0.02699864 0.47889421 0.00000000 0.00000000 0.00000000
|
|
37 -0.47889424 0.02699864 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.92420753 -0.01476561 -0.23476137
|
|
39 0.00000000 0.00000000 -1.77420936 -0.45280334 -0.83746069
|
|
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
|
|
41 0.07260442 1.28783666 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77420919 -0.45280332 -0.83746068
|
|
43 -1.28783668 0.07260442 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.64359898 1.24951223 -3.60281843
|
|
45 0.00000000 0.00000000 -3.24887706 -0.17514515 -1.00461905
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.01787817 -0.31711801 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.24887713 -0.17514516 -1.00461905
|
|
49 0.31711803 -0.01787817 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35427418 0.11884417 -1.84814665
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.46745493
|
|
2 -0.03662434
|
|
3 -0.01515884
|
|
4 0.05140678
|
|
5 0.06599210
|
|
6 0.06599211
|
|
7 0.15741683
|
|
8 0.19227633
|
|
9 0.19227633
|
|
10 0.21554160
|
|
11 0.26887191
|
|
12 0.38166025
|
|
13 0.58414465
|
|
14 0.58414468
|
|
15 0.63088028
|
|
16 0.65280403
|
|
17 0.65280421
|
|
18 0.69886324
|
|
19 0.69886325
|
|
20 0.77648918
|
|
21 0.84248568
|
|
22 0.86566832
|
|
23 0.86566837
|
|
24 0.87594128
|
|
25 0.87594130
|
|
26 1.03690833
|
|
27 1.52067081
|
|
28 1.64717177
|
|
29 1.64717194
|
|
30 2.04082934
|
|
31 2.52864185
|
|
32 2.69211365
|
|
33 3.13684534
|
|
34 3.13684563
|
|
35 3.17235832
|
|
36 3.17235952
|
|
37 3.80649293
|
|
38 3.97201094
|
|
39 3.97201305
|
|
40 3.98093802
|
|
41 3.98093823
|
|
42 4.07065530
|
|
43 4.07065548
|
|
44 4.70944808
|
|
45 5.09192723
|
|
46 5.28302893
|
|
47 5.28302937
|
|
48 5.29725037
|
|
49 5.52547946
|
|
50 9.43232320
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9951320400 au
|
|
GIC Ensemble energy: -0.9039728687 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1955349447 au
|
|
Kinetic energy state 2: 0.3989042765 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7182649635 au
|
|
Potential energy state 2: -1.2809547458 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3543397660 au
|
|
Hartree energy state 2: 0.4288913372 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5773530641 au
|
|
Exchange energy state 2: -0.0708983820 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0951248926 au
|
|
Correlation energy state 2: -0.0447556867 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: -1.1265824952 au
|
|
Individual energy state 2: 0.1454725134 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2720550086 au
|
|
|
|
x energy contribution : 0.5064546822 au
|
|
c energy contribution : 0.0503692059 au
|
|
xc energy contribution : 0.5568238880 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 34.6143798789 eV
|
|
|
|
x energy contribution : 13.7813338578 eV
|
|
c energy contribution : 1.3706159047 eV
|
|
xc energy contribution : 15.1519497626 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 = 39.641 seconds
|
|
|