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 0.97500000
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2 0.02500000
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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 0.014497 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 0.782531 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.413 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 17.0321593783 | -0.8063369221 | -0.1057302882 | 0.054463 | 2.000019 |
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| 2 | -1.1206928547 | -0.5464602844 | -0.0920854040 | 0.036459 | 2.000000 |
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| 3 | -1.1215365386 | -0.5498518412 | -0.0924311468 | 0.022233 | 2.000000 |
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| 4 | -1.1219423946 | -0.5521001461 | -0.0927150554 | 0.001260 | 2.000000 |
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| 5 | -1.1219454035 | -0.5528286845 | -0.0927779116 | 0.000037 | 2.000000 |
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| 6 | -1.1219454063 | -0.5528444488 | -0.0927794994 | 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: -2.4576429457 au
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Kinetic energy: 1.1003337639 au
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Potential energy: -3.5579767097 au
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-------------------------------------------------
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Two-electron energy: 0.6214118251 au
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Coulomb energy: 1.2670357733 au
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Exchange energy: -0.5528444488 au
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Correlation energy: -0.0927794994 au
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-------------------------------------------------
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Electronic energy: -1.8362311206 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1219454063 au
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-------------------------------------------------
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KS HOMO energy: -10.701477 eV
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KS LUMO energy: -0.118268 eV
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KS HOMO-LUMO gap: 10.583209 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 0.81471979 -0.23549318 0.13633199 -0.23942676 0.00000000
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2 0.27759640 -0.24010693 0.03296343 0.78969176 0.00000000
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3 0.12563988 0.19294425 0.50939854 5.93328467 0.00000000
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4 0.00458028 -3.47943148 -0.68961646 4.91612211 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110652
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01955570
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7 0.01093270 0.00678897 0.00574167 0.01118339 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006528
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00115376
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10 0.01119676 0.00928870 -0.00215527 0.35184112 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02870952
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.50738677
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13 0.00234978 0.13705445 0.02266743 2.11548062 0.00000000
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14 -0.00002318 -0.00158799 -0.01089531 0.00934677 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 -0.00010689
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17 -0.00002316 -0.00158799 -0.01089531 0.00934677 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00188916
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19 0.00084018 -0.00177037 -0.01164822 0.02412481 0.00000000
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20 0.00527270 -0.03577303 -0.08271428 0.10101898 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 0.00008167
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23 0.00527270 -0.03577300 -0.08271428 0.10101903 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00144345
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25 0.00451338 -0.04348825 -0.09771887 0.27362449 0.00000000
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26 0.81471979 0.23549318 0.13633199 0.23942676 0.00000000
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27 0.27759640 0.24010693 0.03296343 -0.78969176 0.00000000
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28 0.12563988 -0.19294424 0.50939855 -5.93328467 0.00000000
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29 0.00458028 3.47943147 -0.68961648 -4.91612211 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110652
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01955570
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32 -0.01093270 0.00678897 -0.00574167 0.01118339 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006528
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00115376
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35 -0.01119676 0.00928870 0.00215527 0.35184112 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02870952
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.50738677
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38 -0.00234978 0.13705445 -0.02266743 2.11548062 0.00000000
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39 -0.00002318 0.00158799 -0.01089531 -0.00934677 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 0.00010689
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42 -0.00002316 0.00158799 -0.01089531 -0.00934677 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00188916
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44 0.00084018 0.00177037 -0.01164822 -0.02412481 0.00000000
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45 0.00527270 0.03577303 -0.08271428 -0.10101898 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 -0.00008167
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48 0.00527270 0.03577300 -0.08271429 -0.10101903 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00144345
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50 0.00451338 0.04348825 -0.09771887 -0.27362449 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.54527404 0.00000000 0.00000000 0.59956529
|
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2 0.00000000 -0.25059485 0.00000000 0.00000000 0.99997120
|
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3 0.00000000 2.06303914 0.00000000 0.00000000 -1.67916372
|
||
|
4 0.00000000 -0.65988294 0.00000000 0.00000000 0.22254712
|
||
|
5 -0.01955569 0.00000000 -0.00079100 0.01366512 0.00000000
|
||
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6 -0.00110652 0.00000000 0.01366512 0.00079100 0.00000000
|
||
|
7 0.00000000 0.00550282 0.00000000 0.00000000 0.00547517
|
||
|
8 -0.00115379 0.00000000 0.01968327 -0.34004168 0.00000000
|
||
|
9 -0.00006528 0.00000000 -0.34004176 -0.01968327 0.00000000
|
||
|
10 0.00000000 -0.17581570 0.00000000 0.00000000 -0.07449028
|
||
|
11 -0.50738676 0.00000000 0.17223523 -2.97547935 0.00000000
|
||
|
12 -0.02870952 0.00000000 -2.97547952 -0.17223522 0.00000000
|
||
|
13 0.00000000 -1.40898874 0.00000000 0.00000000 -2.03066005
|
||
|
14 0.00000000 -0.03323340 0.00000000 0.00000000 0.04727794
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
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16 -0.00188916 0.00000000 -0.00000385 0.00006659 0.00000000
|
||
|
17 0.00000000 -0.03323341 0.00000000 0.00000000 0.04727795
|
||
|
18 -0.00010689 0.00000000 0.00006659 0.00000385 0.00000000
|
||
|
19 0.00000000 -0.03992442 0.00000000 0.00000000 0.06135923
|
||
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20 0.00000000 -0.25108259 0.00000000 0.00000000 0.55845910
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||
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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22 0.00144349 0.00000000 0.02054876 -0.35499349 0.00000000
|
||
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23 0.00000000 -0.25108260 0.00000000 0.00000000 0.55845908
|
||
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24 0.00008168 0.00000000 -0.35499358 -0.02054875 0.00000000
|
||
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25 0.00000000 -0.60815368 0.00000000 0.00000000 0.23314211
|
||
|
26 0.00000000 -0.54527404 0.00000000 0.00000000 0.59956529
|
||
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27 0.00000000 -0.25059485 0.00000000 0.00000000 0.99997120
|
||
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28 0.00000000 2.06303917 0.00000000 0.00000000 -1.67916365
|
||
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29 0.00000000 -0.65988294 0.00000000 0.00000000 0.22254712
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||
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30 -0.01955569 0.00000000 0.00079100 -0.01366512 0.00000000
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31 -0.00110652 0.00000000 -0.01366512 -0.00079100 0.00000000
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32 0.00000000 -0.00550282 0.00000000 0.00000000 -0.00547517
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33 -0.00115379 0.00000000 -0.01968327 0.34004168 0.00000000
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34 -0.00006528 0.00000000 0.34004176 0.01968327 0.00000000
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35 0.00000000 0.17581570 0.00000000 0.00000000 0.07449028
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36 -0.50738676 0.00000000 -0.17223523 2.97547935 0.00000000
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37 -0.02870952 0.00000000 2.97547952 0.17223522 0.00000000
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38 0.00000000 1.40898873 0.00000000 0.00000000 2.03066003
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39 0.00000000 -0.03323340 0.00000000 0.00000000 0.04727794
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00188916 0.00000000 -0.00000385 0.00006659 0.00000000
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42 0.00000000 -0.03323341 0.00000000 0.00000000 0.04727795
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43 0.00010689 0.00000000 0.00006659 0.00000385 0.00000000
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44 0.00000000 -0.03992442 0.00000000 0.00000000 0.06135923
|
||
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45 0.00000000 -0.25108259 0.00000000 0.00000000 0.55845910
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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47 -0.00144349 0.00000000 0.02054876 -0.35499349 0.00000000
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48 0.00000000 -0.25108260 0.00000000 0.00000000 0.55845908
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||
|
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||
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00004721
|
||
|
41 0.00000000 0.00000000 -0.01848843 0.33058873 0.00000000
|
||
|
42 0.57065915 0.69225118 0.00000000 0.00000000 0.59132525
|
||
|
43 0.00000000 0.00000000 0.33058873 0.01848843 0.00000000
|
||
|
44 0.91705127 -0.23503814 0.00000000 0.00000000 0.00000005
|
||
|
45 1.57064428 4.11122515 0.00000000 0.00000000 0.21218659
|
||
|
46 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00001694
|
||
|
47 0.00000000 0.00000000 0.00892958 -0.15966845 0.00000000
|
||
|
48 1.57064430 4.11122513 0.00000000 0.00000000 -0.21218645
|
||
|
49 0.00000000 0.00000000 -0.15966845 -0.00892958 0.00000000
|
||
|
50 0.82250680 1.41174636 0.00000000 0.00000000 0.00000002
|
||
|
36 37 38 39 40
|
||
|
1 0.00000003 -0.16100063 0.00000014 0.00000002 0.00000000
|
||
|
2 -0.00000001 -1.79801715 0.00000130 0.00000014 0.00000000
|
||
|
3 -0.00000001 -0.57750667 0.00000109 0.00000012 0.00000000
|
||
|
4 0.00000000 0.08019535 0.00000003 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.04303875
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69027994
|
||
|
7 -0.00000000 -1.00407295 -0.00000001 -0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02934035
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47057729
|
||
|
10 -0.00000000 2.15444904 0.00000060 0.00000007 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00696968
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11178377
|
||
|
13 -0.00000000 0.71958870 0.00000025 0.00000003 0.00000000
|
||
|
14 -0.00004088 0.04141630 0.81998962 -0.00006932 0.00000000
|
||
|
15 -0.68280354 0.00000000 0.00008004 0.94684249 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03822348
|
||
|
17 0.00004089 0.04141629 -0.81998968 0.00006932 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61304999
|
||
|
19 0.00000001 0.52848844 0.00000005 0.00000001 0.00000000
|
||
|
20 0.00001468 0.10654481 -0.45677462 0.00003861 0.00000000
|
||
|
21 0.24501191 0.00000000 -0.00004459 -0.52743791 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02287712
|
||
|
23 -0.00001466 0.10654481 0.45677448 -0.00003862 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.36691628
|
||
|
25 0.00000000 1.53099753 0.00000007 0.00000001 0.00000000
|
||
|
26 0.00000003 -0.16100063 -0.00000014 -0.00000002 0.00000000
|
||
|
27 -0.00000001 -1.79801715 -0.00000130 -0.00000014 0.00000000
|
||
|
28 -0.00000001 -0.57750667 -0.00000109 -0.00000012 0.00000000
|
||
|
29 0.00000000 0.08019535 -0.00000003 -0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.04303875
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69027994
|
||
|
32 0.00000000 1.00407295 -0.00000001 -0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02934035
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47057729
|
||
|
35 0.00000000 -2.15444904 0.00000060 0.00000007 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00696968
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11178377
|
||
|
38 0.00000000 -0.71958870 0.00000025 0.00000003 0.00000000
|
||
|
39 -0.00004088 0.04141630 -0.81998962 0.00006932 0.00000000
|
||
|
40 -0.68280354 0.00000000 -0.00008004 -0.94684249 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03822348
|
||
|
42 0.00004089 0.04141629 0.81998968 -0.00006932 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61304999
|
||
|
44 0.00000001 0.52848844 -0.00000005 -0.00000001 0.00000000
|
||
|
45 0.00001468 0.10654481 0.45677462 -0.00003861 0.00000000
|
||
|
46 0.24501191 0.00000000 0.00004459 0.52743791 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02287712
|
||
|
48 -0.00001466 0.10654481 -0.45677448 0.00003862 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.36691628
|
||
|
50 0.00000000 1.53099753 -0.00000007 -0.00000001 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -4.02514882 -4.88045261
|
||
|
2 0.00000000 0.00000000 0.00000000 -19.98974149 3.93936475
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.52682082 1.96908526
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.73477883 -0.16108865
|
||
|
5 -0.69027994 -0.22916597 0.53595262 0.00000000 0.00000000
|
||
|
6 -0.04303875 0.53595264 0.22916598 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.24916114 -0.10346258
|
||
|
8 0.47057730 1.27364180 -2.97867805 0.00000000 0.00000000
|
||
|
9 0.02934035 -2.97867806 -1.27364180 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.96195134 0.69831711
|
||
|
11 -0.11178377 0.28648228 -0.66999880 0.00000000 0.00000000
|
||
|
12 -0.00696968 -0.66999881 -0.28648228 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.85088572 0.37095814
|
||
|
14 0.00000000 0.00000000 0.00000000 0.01209028 -1.77987553
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
16 0.61304999 0.40627861 -0.95016761 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.01209022 -1.77987552
|
||
|
18 0.03822348 -0.95016759 -0.40627860 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.66051293 -1.19848693
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26643652 -1.37771146
|
||
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
22 -0.36691628 0.39444436 -0.92249075 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26643655 -1.37771147
|
||
|
24 -0.02287712 -0.92249075 -0.39444437 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.75231536 -0.87951651
|
||
|
26 0.00000000 0.00000000 0.00000000 4.02514882 -4.88045261
|
||
|
27 0.00000000 0.00000000 0.00000000 19.98974149 3.93936475
|
||
|
28 0.00000000 0.00000000 0.00000000 10.52682082 1.96908526
|
||
|
29 0.00000000 0.00000000 0.00000000 0.73477883 -0.16108865
|
||
|
30 -0.69027994 0.22916597 -0.53595262 0.00000000 0.00000000
|
||
|
31 -0.04303875 -0.53595264 -0.22916598 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.24916114 0.10346258
|
||
|
33 0.47057730 -1.27364180 2.97867805 0.00000000 0.00000000
|
||
|
34 0.02934035 2.97867806 1.27364180 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.96195134 -0.69831711
|
||
|
36 -0.11178377 -0.28648228 0.66999880 0.00000000 0.00000000
|
||
|
37 -0.00696968 0.66999881 0.28648228 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.85088572 -0.37095814
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.01209028 -1.77987553
|
||
|
40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
|
41 -0.61304999 0.40627861 -0.95016761 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.01209022 -1.77987552
|
||
|
43 -0.03822348 -0.95016759 -0.40627860 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.66051293 -1.19848693
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26643652 -1.37771146
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 0.36691628 0.39444436 -0.92249075 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26643655 -1.37771147
|
||
|
49 0.02287712 -0.92249075 -0.39444437 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.75231536 -0.87951651
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.63944195 -5.75713862 14.45904052
|
||
|
2 0.00000000 0.00000000 -18.55056193 0.11573162 9.69963903
|
||
|
3 0.00000000 0.00000000 -30.64154420 0.25628112 -4.19323145
|
||
|
4 0.00000000 0.00000000 0.36030587 -0.03263765 0.64441607
|
||
|
5 0.06330994 -1.12970382 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.12970381 -0.06330994 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.37572245 -0.16906556 3.00973258
|
||
|
8 -0.00799718 0.14270192 0.00000000 0.00000000 0.00000000
|
||
|
9 0.14270190 0.00799718 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.05263326 1.05945682 6.06031547
|
||
|
11 -0.02687193 0.47950316 0.00000000 0.00000000 0.00000000
|
||
|
12 0.47950316 0.02687193 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.86967264 0.00742814 -0.22167084
|
||
|
14 0.00000000 0.00000000 1.77229804 -0.42883913 0.83201881
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.07172421 -1.27984817 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77229801 -0.42883914 0.83201881
|
||
|
18 -1.27984819 -0.07172421 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.65894487 1.26197736 3.59606471
|
||
|
20 0.00000000 0.00000000 3.22728532 -0.15752355 0.99492080
|
||
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
22 -0.01794206 0.32015845 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.22728533 -0.15752355 0.99492080
|
||
|
24 0.32015844 0.01794206 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35429878 0.12396773 1.84002931
|
||
|
26 0.00000000 0.00000000 -2.63944195 -5.75713862 -14.45904052
|
||
|
27 0.00000000 0.00000000 18.55056193 0.11573162 -9.69963903
|
||
|
28 0.00000000 0.00000000 30.64154420 0.25628112 4.19323145
|
||
|
29 0.00000000 0.00000000 -0.36030587 -0.03263765 -0.64441607
|
||
|
30 -0.06330994 1.12970382 0.00000000 0.00000000 0.00000000
|
||
|
31 1.12970381 0.06330994 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.37572245 0.16906556 3.00973258
|
||
|
33 0.00799718 -0.14270192 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.14270190 -0.00799718 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.05263326 -1.05945682 6.06031547
|
||
|
36 0.02687193 -0.47950316 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.47950316 -0.02687193 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.86967264 -0.00742814 -0.22167084
|
||
|
39 0.00000000 0.00000000 -1.77229804 -0.42883913 -0.83201881
|
||
|
40 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
|
||
|
41 0.07172421 -1.27984817 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77229801 -0.42883914 -0.83201881
|
||
|
43 -1.27984819 -0.07172421 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.65894487 1.26197736 -3.59606471
|
||
|
45 0.00000000 0.00000000 -3.22728532 -0.15752355 -0.99492080
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.01794206 0.32015845 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.22728533 -0.15752355 -0.99492080
|
||
|
49 0.32015844 0.01794206 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35429878 0.12396773 -1.84002931
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.39327203
|
||
|
2 -0.00434628
|
||
|
3 0.00739995
|
||
|
4 0.08129233
|
||
|
5 0.09556323
|
||
|
6 0.09556324
|
||
|
7 0.18875941
|
||
|
8 0.22205580
|
||
|
9 0.22205581
|
||
|
10 0.24046708
|
||
|
11 0.30592660
|
||
|
12 0.41483007
|
||
|
13 0.61711301
|
||
|
14 0.61711302
|
||
|
15 0.67068628
|
||
|
16 0.70466506
|
||
|
17 0.70466511
|
||
|
18 0.73396359
|
||
|
19 0.73396362
|
||
|
20 0.81259682
|
||
|
21 0.88517800
|
||
|
22 0.89752553
|
||
|
23 0.89752561
|
||
|
24 0.90904251
|
||
|
25 0.90904254
|
||
|
26 1.07487609
|
||
|
27 1.57258762
|
||
|
28 1.69611836
|
||
|
29 1.69611837
|
||
|
30 2.08683123
|
||
|
31 2.58387606
|
||
|
32 2.74817080
|
||
|
33 3.21786897
|
||
|
34 3.21786904
|
||
|
35 3.24150872
|
||
|
36 3.24150987
|
||
|
37 3.87767329
|
||
|
38 4.03690033
|
||
|
39 4.03690241
|
||
|
40 4.04658235
|
||
|
41 4.04658237
|
||
|
42 4.13122281
|
||
|
43 4.13122281
|
||
|
44 4.77279392
|
||
|
45 5.15401503
|
||
|
46 5.35740259
|
||
|
47 5.35740266
|
||
|
48 5.36403575
|
||
|
49 5.59984289
|
||
|
50 9.50498360
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -1.1219454063 au
|
||
|
GIC Ensemble energy: -1.1052421276 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.1210869138 au
|
||
|
Kinetic energy state 2: 0.2909609208 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.6215892660 au
|
||
|
Potential energy state 2: -1.0770870124 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.3072360667 au
|
||
|
Hartree energy state 2: 0.3673554802 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.5675882733 au
|
||
|
Exchange energy state 2: 0.0221647058 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0943944421 au
|
||
|
Correlation energy state 2: -0.0297967333 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0043463695 au
|
||
|
c ensemble derivative state 1: 0.0000000000 au
|
||
|
xc ensemble derivative state 1: 0.0043463695 au
|
||
|
|
||
|
x ensemble derivative state 2: -0.1695084087 au
|
||
|
c ensemble derivative state 2: 0.0000000000 au
|
||
|
xc ensemble derivative state 2: -0.1695084087 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.1366169172 au
|
||
|
Individual energy state 2: 0.1183746667 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.2549915839 au
|
||
|
|
||
|
x energy contribution : 0.5897529791 au
|
||
|
c energy contribution : 0.0645977088 au
|
||
|
xc energy contribution : 0.6543506879 au
|
||
|
|
||
|
x ensemble derivative : -0.1738547782 au
|
||
|
c ensemble derivative : 0.0000000000 au
|
||
|
xc ensemble derivative : -0.1738547782 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 34.1500604410 eV
|
||
|
|
||
|
x energy contribution : 16.0479959698 eV
|
||
|
c energy contribution : 1.7577931913 eV
|
||
|
xc energy contribution : 17.8057891611 eV
|
||
|
|
||
|
x ensemble derivative : -4.7308294805 eV
|
||
|
c ensemble derivative : 0.0000000000 eV
|
||
|
xc ensemble derivative : -4.7308294805 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 36.247 seconds
|
||
|
|