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 0.95000000
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2 0.05000000
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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 0.015240 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 1.012441 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.481 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 16.8428567705 | -0.7998420312 | -0.1012633259 | 0.053057 | 2.000019 |
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| 2 | -1.1020342705 | -0.5374619983 | -0.0874395339 | 0.029522 | 2.000000 |
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| 3 | -1.1030545363 | -0.5427943871 | -0.0879386162 | 0.018017 | 2.000000 |
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| 4 | -1.1034299341 | -0.5453934789 | -0.0882421199 | 0.001914 | 2.000000 |
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| 5 | -1.1034379765 | -0.5465499223 | -0.0883431703 | 0.000023 | 2.000000 |
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| 6 | -1.1034379809 | -0.5465571702 | -0.0883443664 | 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: -2.4198045611 au
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Kinetic energy: 1.0942487893 au
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Potential energy: -3.5140533504 au
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-------------------------------------------------
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Two-electron energy: 0.6020808659 au
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Coulomb energy: 1.2369824025 au
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Exchange energy: -0.5465571702 au
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Correlation energy: -0.0883443664 au
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-------------------------------------------------
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Electronic energy: -1.8177236952 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1034379809 au
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-------------------------------------------------
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KS HOMO energy: -11.093074 eV
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KS LUMO energy: -0.332164 eV
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KS HOMO-LUMO gap: 10.760910 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 -0.82203361 0.24103377 0.13637285 -0.24542256 0.00000000
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2 -0.27964287 0.22231944 0.02585804 0.75348990 0.00000000
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3 -0.12194805 -0.66926483 0.49926828 5.68920984 0.00000000
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4 -0.00400427 3.40880143 -0.68439560 4.93621642 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112833
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01953553
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7 -0.01121673 -0.00712571 0.00558040 0.01118065 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00024089
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417072
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10 -0.01226439 -0.02101096 0.00137698 0.33826748 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02920645
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50566889
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13 -0.00152075 -0.25457263 0.05053913 2.05167155 0.00000000
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14 -0.00001134 0.00160045 -0.01083891 0.00930558 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 0.00011591
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17 -0.00001138 0.00160046 -0.01083890 0.00930556 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200679
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19 -0.00101953 0.00112003 -0.01155155 0.02358600 0.00000000
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20 -0.00510004 0.03875221 -0.08459099 0.10368720 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 -0.00012701
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23 -0.00510008 0.03875226 -0.08459103 0.10368717 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00219891
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25 -0.00456412 0.03958622 -0.09092135 0.26918152 0.00000000
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26 -0.82203361 -0.24103377 0.13637285 0.24542256 0.00000000
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27 -0.27964287 -0.22231944 0.02585804 -0.75348990 0.00000000
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28 -0.12194805 0.66926483 0.49926828 -5.68920984 0.00000000
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29 -0.00400427 -3.40880143 -0.68439560 -4.93621642 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112833
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01953553
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32 0.01121673 -0.00712571 -0.00558040 0.01118065 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00024089
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417072
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35 0.01226439 -0.02101096 -0.00137698 0.33826748 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02920645
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50566889
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38 0.00152075 -0.25457263 -0.05053913 2.05167155 0.00000000
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39 -0.00001134 -0.00160045 -0.01083891 -0.00930558 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 -0.00011591
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42 -0.00001138 -0.00160046 -0.01083890 -0.00930556 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00200679
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44 -0.00101953 -0.00112003 -0.01155155 -0.02358600 0.00000000
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45 -0.00510004 -0.03875221 -0.08459099 -0.10368720 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 0.00012701
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48 -0.00510008 -0.03875226 -0.08459103 -0.10368717 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219891
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50 -0.00456412 -0.03958622 -0.09092135 -0.26918152 0.00000000
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6 7 8 9 10
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1 0.00000000 0.53552079 0.00000000 0.00000000 0.60683428
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2 0.00000000 0.23443185 0.00000000 0.00000000 1.00207712
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3 0.00000000 -2.04151004 0.00000000 0.00000000 -1.69173776
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4 0.00000000 0.66290854 0.00000000 0.00000000 0.22603649
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5 0.01953552 0.00000000 -0.00080059 0.01369651 0.00000000
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6 0.00112833 0.00000000 0.01369651 0.00080059 0.00000000
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7 0.00000000 -0.00537764 0.00000000 0.00000000 0.00567771
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8 0.00417076 0.00000000 0.01999901 -0.34214415 0.00000000
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9 0.00024090 0.00000000 -0.34214421 -0.01999900 0.00000000
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10 0.00000000 0.17691603 0.00000000 0.00000000 -0.07341041
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11 0.50566889 0.00000000 0.17406421 -2.97790073 0.00000000
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12 0.02920645 0.00000000 -2.97790084 -0.17406421 0.00000000
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13 0.00000000 1.43481499 0.00000000 0.00000000 -2.01447479
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14 0.00000000 0.03269447 0.00000000 0.00000000 0.04733323
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00200680 0.00000000 -0.00000472 0.00008084 0.00000000
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17 0.00000000 0.03269449 0.00000000 0.00000000 0.04733326
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18 0.00011591 0.00000000 0.00008083 0.00000473 0.00000000
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19 0.00000000 0.03921415 0.00000000 0.00000000 0.06155435
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20 0.00000000 0.24302992 0.00000000 0.00000000 0.55748280
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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22 -0.00219902 0.00000000 0.02084445 -0.35660802 0.00000000
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23 0.00000000 0.24302990 0.00000000 0.00000000 0.55748262
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24 -0.00012701 0.00000000 -0.35660809 -0.02084445 0.00000000
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25 0.00000000 0.60421410 0.00000000 0.00000000 0.23391316
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26 0.00000000 0.53552079 0.00000000 0.00000000 0.60683428
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27 0.00000000 0.23443185 0.00000000 0.00000000 1.00207712
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28 0.00000000 -2.04151004 0.00000000 0.00000000 -1.69173775
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29 0.00000000 0.66290854 0.00000000 0.00000000 0.22603649
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30 0.01953552 0.00000000 0.00080059 -0.01369651 0.00000000
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31 0.00112833 0.00000000 -0.01369651 -0.00080059 0.00000000
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32 0.00000000 0.00537764 0.00000000 0.00000000 -0.00567771
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33 0.00417076 0.00000000 -0.01999901 0.34214415 0.00000000
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34 0.00024090 0.00000000 0.34214421 0.01999900 0.00000000
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35 0.00000000 -0.17691603 0.00000000 0.00000000 0.07341041
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36 0.50566889 0.00000000 -0.17406421 2.97790073 0.00000000
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37 0.02920645 0.00000000 2.97790084 0.17406421 0.00000000
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38 0.00000000 -1.43481499 0.00000000 0.00000000 2.01447479
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39 0.00000000 0.03269447 0.00000000 0.00000000 0.04733323
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 -0.00200680 0.00000000 -0.00000472 0.00008084 0.00000000
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42 0.00000000 0.03269449 0.00000000 0.00000000 0.04733326
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43 -0.00011591 0.00000000 0.00008083 0.00000473 0.00000000
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44 0.00000000 0.03921415 0.00000000 0.00000000 0.06155435
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45 0.00000000 0.24302992 0.00000000 0.00000000 0.55748280
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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47 0.00219902 0.00000000 0.02084445 -0.35660802 0.00000000
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48 0.00000000 0.24302990 0.00000000 0.00000000 0.55748262
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49 0.00012701 0.00000000 -0.35660809 -0.02084445 0.00000000
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50 0.00000000 0.60421410 0.00000000 0.00000000 0.23391316
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11 12 13 14 15
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1 0.39159145 0.89636660 0.00000013 -0.00000002 -0.06018159
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2 3.08713799 2.98352387 0.00000057 -0.00000010 0.72843690
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3 72.38954300 -75.53565562 -0.00000015 0.00000003 2.02850012
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4 3.31930451 0.92803024 -0.00000006 0.00000001 -0.35793914
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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 0.01061098 -0.04046607 0.00000002 -0.00000000 0.06710062
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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 1.49143034 -0.52634100 -0.00000014 0.00000002 -0.38684859
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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 17.03933260 -15.46360067 -0.00000136 0.00000023 -1.80134072
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14 -0.02175597 0.08314391 0.03086314 -0.00174997 -0.06436032
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15 -0.00000000 -0.00000000 -0.00202069 -0.03563763 -0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.02175595 0.08314394 -0.03086309 0.00174996 -0.06436027
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05181537 0.03750179 0.00000003 -0.00000000 -0.07949549
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20 -0.69894787 2.01597193 -0.46933144 0.02661150 -0.33475152
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21 -0.00000000 0.00000001 0.03072837 0.54193758 0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.69894780 2.01597173 0.46933200 -0.02661160 -0.33475191
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.20860728 1.65270004 -0.00000060 0.00000010 -1.91416456
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26 -0.39159145 -0.89636660 0.00000013 -0.00000002 -0.06018159
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27 -3.08713799 -2.98352387 0.00000057 -0.00000010 0.72843690
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28 -72.38954300 75.53565562 -0.00000015 0.00000003 2.02850012
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29 -3.31930451 -0.92803024 -0.00000006 0.00000001 -0.35793914
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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 0.01061098 -0.04046607 -0.00000002 0.00000000 -0.06710062
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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 1.49143034 -0.52634100 0.00000014 -0.00000002 0.38684859
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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 -0.73531638 -0.16122581
|
|
5 -0.69053014 0.03384036 -0.58371254 0.00000000 0.00000000
|
|
6 -0.04017767 -0.58371258 -0.03384035 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25100127 -0.10308557
|
|
8 0.47103570 -0.18765293 3.23682684 0.00000000 0.00000000
|
|
9 0.02740665 3.23682687 0.18765293 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.96348796 0.69638787
|
|
11 -0.11195544 -0.04226235 0.72898359 0.00000000 0.00000000
|
|
12 -0.00651399 0.72898360 0.04226235 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85114991 0.37212342
|
|
14 0.00000000 0.00000000 0.00000000 0.01204535 -1.77951126
|
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
|
16 0.61318519 -0.05969711 1.02971598 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01204516 -1.77951121
|
|
18 0.03567745 1.02971594 0.05969711 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65883192 -1.20322097
|
|
20 0.00000000 0.00000000 0.00000000 0.26630839 -1.37936974
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
22 -0.36741314 -0.05815146 1.00305503 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26630851 -1.37936975
|
|
24 -0.02137749 1.00305504 0.05815146 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75288603 -0.88057610
|
|
26 0.00000000 0.00000000 0.00000000 4.02047517 -4.87466363
|
|
27 0.00000000 0.00000000 0.00000000 19.99368518 3.94210360
|
|
28 0.00000000 0.00000000 0.00000000 10.52680161 1.97141733
|
|
29 0.00000000 0.00000000 0.00000000 0.73531638 -0.16122581
|
|
30 -0.69053014 -0.03384036 0.58371254 0.00000000 0.00000000
|
|
31 -0.04017767 0.58371258 0.03384035 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25100127 0.10308557
|
|
33 0.47103570 0.18765293 -3.23682684 0.00000000 0.00000000
|
|
34 0.02740665 -3.23682687 -0.18765293 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96348796 -0.69638787
|
|
36 -0.11195544 0.04226235 -0.72898359 0.00000000 0.00000000
|
|
37 -0.00651399 -0.72898360 -0.04226235 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85114991 -0.37212342
|
|
39 0.00000000 0.00000000 0.00000000 -0.01204535 -1.77951126
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
|
41 -0.61318519 -0.05969711 1.02971598 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01204516 -1.77951121
|
|
43 -0.03567745 1.02971594 0.05969711 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65883192 -1.20322097
|
|
45 0.00000000 0.00000000 0.00000000 -0.26630839 -1.37936974
|
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
47 0.36741314 -0.05815146 1.00305503 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26630851 -1.37936975
|
|
49 0.02137749 1.00305504 0.05815146 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75288603 -0.88057610
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63739795 -5.76951294 14.46210502
|
|
2 0.00000000 0.00000000 -18.58661230 0.12438832 9.69695615
|
|
3 0.00000000 0.00000000 -30.68726330 0.26090687 -4.20921507
|
|
4 0.00000000 0.00000000 0.36020438 -0.03300167 0.64496497
|
|
5 0.06337785 1.12882884 0.00000000 0.00000000 0.00000000
|
|
6 -1.12882882 0.06337785 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.37833919 -0.17068372 3.00940641
|
|
8 -0.00784329 -0.13969766 0.00000000 0.00000000 0.00000000
|
|
9 0.13969764 -0.00784329 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.06928226 1.06341140 6.06035771
|
|
11 -0.02690709 -0.47924471 0.00000000 0.00000000 0.00000000
|
|
12 0.47924472 -0.02690709 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.87913572 0.00890378 -0.22447895
|
|
14 0.00000000 0.00000000 1.77267245 -0.43357217 0.83306784
|
|
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
|
|
16 0.07194384 1.28139844 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77267234 -0.43357216 0.83306783
|
|
18 -1.28139848 0.07194384 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.65604843 1.25953430 3.59736077
|
|
20 0.00000000 0.00000000 3.23123066 -0.16096935 0.99676880
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01793950 -0.31952209 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.23123070 -0.16096936 0.99676880
|
|
24 0.31952209 -0.01793950 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35422168 0.12295037 1.84144232
|
|
26 0.00000000 0.00000000 -2.63739795 -5.76951294 -14.46210502
|
|
27 0.00000000 0.00000000 18.58661230 0.12438832 -9.69695615
|
|
28 0.00000000 0.00000000 30.68726330 0.26090687 4.20921507
|
|
29 0.00000000 0.00000000 -0.36020438 -0.03300167 -0.64496497
|
|
30 -0.06337785 -1.12882884 0.00000000 0.00000000 0.00000000
|
|
31 1.12882882 -0.06337785 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.37833919 0.17068372 3.00940641
|
|
33 0.00784329 0.13969766 0.00000000 0.00000000 0.00000000
|
|
34 -0.13969764 0.00784329 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.06928226 -1.06341140 6.06035771
|
|
36 0.02690709 0.47924471 0.00000000 0.00000000 0.00000000
|
|
37 -0.47924472 0.02690709 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.87913572 -0.00890378 -0.22447895
|
|
39 0.00000000 0.00000000 -1.77267245 -0.43357217 -0.83306784
|
|
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
|
|
41 0.07194384 1.28139844 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77267234 -0.43357216 -0.83306783
|
|
43 -1.28139848 0.07194384 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.65604843 1.25953430 -3.59736077
|
|
45 0.00000000 0.00000000 -3.23123066 -0.16096935 -0.99676880
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
47 -0.01793950 -0.31952209 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.23123070 -0.16096936 -0.99676880
|
|
49 0.31952209 -0.01793950 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35422168 0.12295037 -1.84144232
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.40766294
|
|
2 -0.01220680
|
|
3 0.00121331
|
|
4 0.07371178
|
|
5 0.08974343
|
|
6 0.08974357
|
|
7 0.18129435
|
|
8 0.21512201
|
|
9 0.21512208
|
|
10 0.23466175
|
|
11 0.29628641
|
|
12 0.40729248
|
|
13 0.61076653
|
|
14 0.61076654
|
|
15 0.66210624
|
|
16 0.69438997
|
|
17 0.69439018
|
|
18 0.72668950
|
|
19 0.72668952
|
|
20 0.80525894
|
|
21 0.87610922
|
|
22 0.89151924
|
|
23 0.89151933
|
|
24 0.90265959
|
|
25 0.90265962
|
|
26 1.06698089
|
|
27 1.56202419
|
|
28 1.68635526
|
|
29 1.68635539
|
|
30 2.07749277
|
|
31 2.57291868
|
|
32 2.73689671
|
|
33 3.20209854
|
|
34 3.20209878
|
|
35 3.22801469
|
|
36 3.22801586
|
|
37 3.86356407
|
|
38 4.02415859
|
|
39 4.02416068
|
|
40 4.03357014
|
|
41 4.03357027
|
|
42 4.11916889
|
|
43 4.11916900
|
|
44 4.76014535
|
|
45 5.14175878
|
|
46 5.34281642
|
|
47 5.34281670
|
|
48 5.35081794
|
|
49 5.58513134
|
|
50 9.49046116
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.1034379809 au
|
|
GIC Ensemble energy: -1.0708735092 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1360556449 au
|
|
Kinetic energy state 2: 0.2999185330 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6414044304 au
|
|
Potential energy state 2: -1.0943828303 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3167781534 au
|
|
Hartree energy state 2: 0.3723760705 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5756947295 au
|
|
Exchange energy state 2: 0.0070564566 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0912924291 au
|
|
Correlation energy state 2: -0.0325546777 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0085268433 au
|
|
c ensemble derivative state 1: -0.0004299717 au
|
|
xc ensemble derivative state 1: 0.0080968716 au
|
|
|
|
x ensemble derivative state 2: -0.1620100222 au
|
|
c ensemble derivative state 2: 0.0081694620 au
|
|
xc ensemble derivative state 2: -0.1538405602 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1331752048 au
|
|
Individual energy state 2: 0.1128587062 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2460339110 au
|
|
|
|
x energy contribution : 0.5827511861 au
|
|
c energy contribution : 0.0587377514 au
|
|
xc energy contribution : 0.6414889375 au
|
|
|
|
x ensemble derivative : -0.1705368654 au
|
|
c ensemble derivative : 0.0085994336 au
|
|
xc ensemble derivative : -0.1619374318 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 33.9063097454 eV
|
|
|
|
x energy contribution : 15.8574674794 eV
|
|
c energy contribution : 1.5983356271 eV
|
|
xc energy contribution : 17.4558031065 eV
|
|
|
|
x ensemble derivative : -4.6405444757 eV
|
|
c ensemble derivative : 0.2340025086 eV
|
|
xc ensemble derivative : -4.4065419671 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 74.926 seconds
|
|
|