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 0.92500000
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2 0.07500000
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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 0.016123 seconds
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1
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2
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3
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4
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7
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10
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13
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19
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25
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26
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27
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28
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29
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32
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35
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38
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44
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Computed ERIs in 0.943129 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.454 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 16.6640240981 | -0.7754654989 | -0.1045299869 | 0.051725 | 2.000018 |
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| 2 | -1.0765053896 | -0.5143249077 | -0.0889792729 | 0.026585 | 2.000000 |
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| 3 | -1.0778391454 | -0.5216957733 | -0.0897072500 | 0.015450 | 2.000000 |
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| 4 | -1.0782513701 | -0.5249766587 | -0.0901008743 | 0.002467 | 2.000000 |
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| 5 | -1.0782662922 | -0.5264762953 | -0.0902483078 | 0.000028 | 2.000000 |
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| 6 | -1.0782663003 | -0.5264736578 | -0.0902490870 | 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: -2.3806017883 au
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Kinetic energy: 1.0826750701 au
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Potential energy: -3.4632768584 au
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-------------------------------------------------
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Two-electron energy: 0.5880497737 au
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Coulomb energy: 1.2047725184 au
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Exchange energy: -0.5264736578 au
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Correlation energy: -0.0902490870 au
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-------------------------------------------------
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Electronic energy: -1.7925520146 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0782663003 au
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-------------------------------------------------
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KS HOMO energy: -11.383834 eV
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KS LUMO energy: -0.488779 eV
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KS HOMO-LUMO gap: 10.895055 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 -0.82610736 -0.24627716 0.13866359 0.24812028 0.00000000
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2 -0.28083474 -0.20704444 0.02326576 -0.72463925 0.00000000
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3 -0.11961003 0.96769207 0.48459861 -5.48695583 0.00000000
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4 -0.00361399 -3.31929046 -0.67878420 -4.97325996 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112488
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01948239
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7 -0.01142935 0.00738833 0.00549397 -0.01111499 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00037202
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00644317
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10 -0.01312587 0.02925697 0.00390556 -0.32711644 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02912430
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50441873
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13 -0.00103626 0.33577503 0.07005881 -1.99711847 0.00000000
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14 -0.00004956 -0.00149069 -0.01061283 -0.00918985 0.00000000
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15 0.00000001 0.00000000 -0.00000000 -0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012175
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17 -0.00004964 -0.00149072 -0.01061281 -0.00918981 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00210864
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19 -0.00114936 -0.00055423 -0.01126706 -0.02309583 0.00000000
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20 -0.00499546 -0.03830048 -0.08424148 -0.10478704 0.00000000
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21 0.00000001 0.00000001 0.00000000 -0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016571
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23 -0.00499555 -0.03830062 -0.08424154 -0.10478692 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00286993
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25 -0.00471843 -0.03445938 -0.08468764 -0.26452317 0.00000000
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26 -0.82610736 0.24627716 0.13866359 -0.24812028 0.00000000
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27 -0.28083474 0.20704444 0.02326576 0.72463925 0.00000000
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28 -0.11961003 -0.96769207 0.48459861 5.48695583 0.00000000
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29 -0.00361399 3.31929046 -0.67878420 4.97325996 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112488
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01948239
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32 0.01142935 0.00738833 -0.00549397 -0.01111499 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00037202
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00644317
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35 0.01312587 0.02925697 -0.00390556 -0.32711644 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02912430
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50441873
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38 0.00103626 0.33577503 -0.07005881 -1.99711847 0.00000000
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39 -0.00004956 0.00149069 -0.01061283 0.00918985 0.00000000
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40 0.00000001 -0.00000000 -0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012175
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42 -0.00004964 0.00149072 -0.01061281 0.00918981 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00210864
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44 -0.00114936 0.00055423 -0.01126706 0.02309583 0.00000000
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45 -0.00499546 0.03830048 -0.08424148 0.10478704 0.00000000
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46 0.00000001 -0.00000001 0.00000000 0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00016571
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48 -0.00499555 0.03830062 -0.08424154 0.10478692 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00286993
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50 -0.00471843 0.03445938 -0.08468764 0.26452317 0.00000000
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6 7 8 9 10
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1 0.00000000 0.52742843 0.00000000 0.00000000 0.61148017
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2 0.00000000 0.22395430 0.00000000 0.00000000 1.00267815
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3 0.00000000 -2.02500208 0.00000000 0.00000000 -1.70192731
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4 0.00000000 0.66621851 0.00000000 0.00000000 0.22988338
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5 0.01948238 0.00000000 0.00079721 -0.01364334 0.00000000
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6 0.00112488 0.00000000 -0.01364334 -0.00079721 0.00000000
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7 0.00000000 -0.00522420 0.00000000 0.00000000 0.00576417
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8 0.00644319 0.00000000 -0.02000273 0.34232216 0.00000000
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9 0.00037202 0.00000000 0.34232220 0.02000273 0.00000000
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10 0.00000000 0.17701719 0.00000000 0.00000000 -0.07196487
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11 0.50441875 0.00000000 -0.17398281 2.97750195 0.00000000
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12 0.02912430 0.00000000 2.97750194 0.17398281 0.00000000
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13 0.00000000 1.45172165 0.00000000 0.00000000 -2.00066083
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14 0.00000000 0.03221390 0.00000000 0.00000000 0.04735529
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00210865 0.00000000 0.00000626 -0.00010710 0.00000000
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17 0.00000000 0.03221394 0.00000000 0.00000000 0.04735534
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18 0.00012175 0.00000000 -0.00010710 -0.00000626 0.00000000
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19 0.00000000 0.03859044 0.00000000 0.00000000 0.06167618
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20 0.00000000 0.23706103 0.00000000 0.00000000 0.55653567
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
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22 -0.00287009 0.00000000 -0.02083156 0.35650657 0.00000000
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23 0.00000000 0.23706097 0.00000000 0.00000000 0.55653537
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24 -0.00016571 0.00000000 0.35650658 0.02083156 0.00000000
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25 0.00000000 0.59966821 0.00000000 0.00000000 0.23595485
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26 0.00000000 0.52742843 0.00000000 0.00000000 0.61148017
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27 0.00000000 0.22395430 0.00000000 0.00000000 1.00267815
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28 0.00000000 -2.02500208 0.00000000 0.00000000 -1.70192730
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29 0.00000000 0.66621851 0.00000000 0.00000000 0.22988338
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30 0.01948238 0.00000000 -0.00079721 0.01364334 0.00000000
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31 0.00112488 0.00000000 0.01364334 0.00079721 0.00000000
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32 0.00000000 0.00522420 0.00000000 0.00000000 -0.00576417
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33 0.00644319 0.00000000 0.02000273 -0.34232216 0.00000000
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34 0.00037202 0.00000000 -0.34232220 -0.02000273 0.00000000
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35 0.00000000 -0.17701719 0.00000000 0.00000000 0.07196487
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36 0.50441875 0.00000000 0.17398281 -2.97750195 0.00000000
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37 0.02912430 0.00000000 -2.97750194 -0.17398281 0.00000000
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38 0.00000000 -1.45172165 0.00000000 0.00000000 2.00066083
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39 0.00000000 0.03221390 0.00000000 0.00000000 0.04735529
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 -0.00210865 0.00000000 0.00000626 -0.00010710 0.00000000
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42 0.00000000 0.03221394 0.00000000 0.00000000 0.04735534
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43 -0.00012175 0.00000000 -0.00010710 -0.00000626 0.00000000
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44 0.00000000 0.03859044 0.00000000 0.00000000 0.06167618
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45 0.00000000 0.23706103 0.00000000 0.00000000 0.55653567
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
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47 0.00287009 0.00000000 -0.02083156 0.35650657 0.00000000
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48 0.00000000 0.23706097 0.00000000 0.00000000 0.55653537
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49 0.00016571 0.00000000 0.35650658 0.02083156 0.00000000
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50 0.00000000 0.59966821 0.00000000 0.00000000 0.23595485
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11 12 13 14 15
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1 -0.39827099 -0.89487186 0.00000027 -0.00000000 0.06166392
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2 -3.09739978 -2.94528602 0.00000095 -0.00000001 -0.72222134
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3 -71.88754870 76.02820607 -0.00000115 0.00000002 -2.03660507
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4 -3.35398167 -0.91162799 0.00000003 -0.00000000 0.35975029
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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 -0.01022319 0.04068279 0.00000002 0.00000000 -0.06729857
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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 -1.48456311 0.54179158 -0.00000018 0.00000000 0.38497195
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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 -16.93822842 15.58044120 -0.00000215 0.00000002 1.79678746
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14 0.02113492 -0.08332500 0.03041890 0.00317635 0.06453236
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15 0.00000000 0.00000000 0.00366773 -0.03512462 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.02113488 -0.08332507 -0.03041876 -0.00317635 0.06453230
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.05171028 -0.03672096 0.00000008 -0.00000000 0.07959617
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20 0.68625039 -2.01863226 -0.46742525 -0.04880884 0.33740014
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21 0.00000001 -0.00000002 -0.05635958 0.53973706 -0.00000003
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.68625023 -2.01863194 0.46742678 0.04880882 0.33740058
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.21727920 -1.64632193 -0.00000056 0.00000000 1.91335998
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26 0.39827099 0.89487186 0.00000027 -0.00000000 0.06166392
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27 3.09739978 2.94528602 0.00000095 -0.00000001 -0.72222134
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28 71.88754870 -76.02820607 -0.00000115 0.00000002 -2.03660507
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29 3.35398167 0.91162799 0.00000003 -0.00000000 0.35975029
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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 -0.01022319 0.04068279 -0.00000002 0.00000000 0.06729857
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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 -1.48456311 0.54179158 0.00000018 -0.00000000 -0.38497195
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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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|
|
3 0.00000000 0.00000000 0.00000000 -10.52822256 1.97305549
|
|
4 0.00000000 0.00000000 0.00000000 -0.73581313 -0.16134024
|
|
5 0.69073171 0.03338470 -0.58490520 0.00000000 0.00000000
|
|
6 0.03954201 -0.58490526 -0.03338470 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25217775 -0.10297759
|
|
8 -0.47132978 -0.18484819 3.23856913 0.00000000 0.00000000
|
|
9 -0.02698200 3.23856920 0.18484818 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.96424911 0.69566302
|
|
11 0.11208239 -0.04166742 0.73001973 0.00000000 0.00000000
|
|
12 0.00641633 0.73001976 0.04166742 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85172082 0.37293139
|
|
14 0.00000000 0.00000000 0.00000000 0.01199054 -1.77939608
|
|
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
|
16 -0.61314589 -0.05870429 1.02850845 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01199018 -1.77939599
|
|
18 -0.03510049 1.02850839 0.05870430 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65777231 -1.20580140
|
|
20 0.00000000 0.00000000 0.00000000 0.26614129 -1.38050273
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
22 0.36765700 -0.05730488 1.00399044 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26614151 -1.38050276
|
|
24 0.02104709 1.00399048 0.05730488 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75332224 -0.88111592
|
|
26 0.00000000 0.00000000 0.00000000 4.01788079 -4.87256304
|
|
27 0.00000000 0.00000000 0.00000000 19.99570101 3.94366613
|
|
28 0.00000000 0.00000000 0.00000000 10.52822256 1.97305549
|
|
29 0.00000000 0.00000000 0.00000000 0.73581313 -0.16134024
|
|
30 0.69073171 -0.03338470 0.58490520 0.00000000 0.00000000
|
|
31 0.03954201 0.58490526 0.03338470 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25217775 0.10297759
|
|
33 -0.47132978 0.18484819 -3.23856913 0.00000000 0.00000000
|
|
34 -0.02698200 -3.23856920 -0.18484818 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96424911 -0.69566302
|
|
36 0.11208239 0.04166742 -0.73001973 0.00000000 0.00000000
|
|
37 0.00641633 -0.73001976 -0.04166742 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85172082 -0.37293139
|
|
39 0.00000000 0.00000000 0.00000000 -0.01199054 -1.77939608
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
|
41 0.61314589 -0.05870429 1.02850845 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01199018 -1.77939599
|
|
43 0.03510049 1.02850839 0.05870430 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65777231 -1.20580140
|
|
45 0.00000000 0.00000000 0.00000000 -0.26614129 -1.38050273
|
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
47 -0.36765700 -0.05730488 1.00399044 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26614151 -1.38050276
|
|
49 -0.02104709 1.00399048 0.05730488 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75332224 -0.88111592
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63599782 -5.77640289 14.46405269
|
|
2 0.00000000 0.00000000 -18.60895924 0.12882982 9.69531757
|
|
3 0.00000000 0.00000000 -30.71739887 0.26340623 -4.21918774
|
|
4 0.00000000 0.00000000 0.36018790 -0.03320124 0.64537808
|
|
5 0.06343492 1.12826037 0.00000000 0.00000000 0.00000000
|
|
6 -1.12826035 0.06343492 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.37989295 -0.17173395 3.00919950
|
|
8 -0.00774897 -0.13782409 0.00000000 0.00000000 0.00000000
|
|
9 0.13782409 -0.00774897 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.07966552 1.06575766 6.06036056
|
|
11 -0.02693923 -0.47914397 0.00000000 0.00000000 0.00000000
|
|
12 0.47914401 -0.02693923 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.88537566 0.00976072 -0.22619067
|
|
14 0.00000000 0.00000000 1.77289064 -0.43608385 0.83370347
|
|
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
|
|
16 0.07210119 1.28239955 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77289041 -0.43608382 0.83370346
|
|
18 -1.28239960 0.07210119 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.65430447 1.25830136 3.59815596
|
|
20 0.00000000 0.00000000 3.23371348 -0.16283359 0.99795671
|
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
|
22 -0.01794346 -0.31914425 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.23371358 -0.16283360 0.99795671
|
|
24 0.31914427 -0.01794346 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35415858 0.12252544 1.84235849
|
|
26 0.00000000 0.00000000 -2.63599782 -5.77640289 -14.46405269
|
|
27 0.00000000 0.00000000 18.60895924 0.12882982 -9.69531757
|
|
28 0.00000000 0.00000000 30.71739887 0.26340623 4.21918774
|
|
29 0.00000000 0.00000000 -0.36018790 -0.03320124 -0.64537808
|
|
30 -0.06343492 -1.12826037 0.00000000 0.00000000 0.00000000
|
|
31 1.12826035 -0.06343492 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.37989295 0.17173395 3.00919950
|
|
33 0.00774897 0.13782409 0.00000000 0.00000000 0.00000000
|
|
34 -0.13782409 0.00774897 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.07966552 -1.06575766 6.06036056
|
|
36 0.02693923 0.47914397 0.00000000 0.00000000 0.00000000
|
|
37 -0.47914401 0.02693923 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.88537566 -0.00976072 -0.22619067
|
|
39 0.00000000 0.00000000 -1.77289064 -0.43608385 -0.83370347
|
|
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
|
|
41 0.07210119 1.28239955 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77289041 -0.43608382 -0.83370346
|
|
43 -1.28239960 0.07210119 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.65430447 1.25830136 -3.59815596
|
|
45 0.00000000 0.00000000 -3.23371348 -0.16283359 -0.99795671
|
|
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
|
|
47 -0.01794346 -0.31914425 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.23371358 -0.16283360 -0.99795671
|
|
49 0.31914427 -0.01794346 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35415858 0.12252544 -1.84235849
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.41834818
|
|
2 -0.01796230
|
|
3 -0.00321199
|
|
4 0.06833772
|
|
5 0.08469676
|
|
6 0.08469701
|
|
7 0.17554162
|
|
8 0.20950016
|
|
9 0.20950029
|
|
10 0.23005709
|
|
11 0.28942153
|
|
12 0.40143010
|
|
13 0.60526966
|
|
14 0.60526967
|
|
15 0.65541012
|
|
16 0.68626491
|
|
17 0.68626530
|
|
18 0.72073091
|
|
19 0.72073100
|
|
20 0.79938877
|
|
21 0.86900615
|
|
22 0.88616214
|
|
23 0.88616223
|
|
24 0.89708520
|
|
25 0.89708530
|
|
26 1.06076304
|
|
27 1.55384351
|
|
28 1.67859605
|
|
29 1.67859635
|
|
30 2.07014541
|
|
31 2.56470010
|
|
32 2.72860366
|
|
33 3.19035752
|
|
34 3.19035797
|
|
35 3.21770583
|
|
36 3.21770702
|
|
37 3.85327128
|
|
38 4.01445823
|
|
39 4.01446034
|
|
40 4.02392364
|
|
41 4.02392393
|
|
42 4.11020892
|
|
43 4.11020919
|
|
44 4.75082668
|
|
45 5.13254221
|
|
46 5.33203420
|
|
47 5.33203480
|
|
48 5.34108131
|
|
49 5.57453478
|
|
50 9.48024664
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0782663003 au
|
|
GIC Ensemble energy: -1.0310500009 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1452455319 au
|
|
Kinetic energy state 2: 0.3109727081 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6535578612 au
|
|
Potential energy state 2: -1.1164778245 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3227639120 au
|
|
Hartree energy state 2: 0.3790959913 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5685466389 au
|
|
Exchange energy state 2: -0.0075735571 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0946856991 au
|
|
Correlation energy state 2: -0.0355308706 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: -1.1344950410 au
|
|
Individual energy state 2: 0.2447721616 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.3792672026 au
|
|
|
|
x energy contribution : 0.5609730818 au
|
|
c energy contribution : 0.0591548286 au
|
|
xc energy contribution : 0.6201279104 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 37.5317722753 eV
|
|
|
|
x energy contribution : 15.2648550755 eV
|
|
c energy contribution : 1.6096848751 eV
|
|
xc energy contribution : 16.8745399506 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 = 43.481 seconds
|
|
|