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 0.62500000
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2 0.37500000
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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 0.017973 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 0.892636 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.449 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 | 14.3946483405 | -0.6748757873 | -0.1002944746 | 0.132489 | 2.000011 |
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| 2 | -0.7897080023 | -0.3663133815 | -0.0733999392 | 0.054380 | 2.000000 |
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| 3 | -0.8105871773 | -0.4156140741 | -0.0793195026 | 0.013033 | 2.000000 |
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| 4 | -0.8118409502 | -0.4303580349 | -0.0811135712 | 0.000289 | 2.000000 |
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| 5 | -0.8118421103 | -0.4305487427 | -0.0811469461 | 0.000021 | 2.000000 |
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| 6 | -0.8118421196 | -0.4305111132 | -0.0811429528 | 0.000007 | 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: -1.9672650607 au
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Kinetic energy: 1.0237439742 au
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Potential energy: -2.9910090348 au
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-------------------------------------------------
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Two-electron energy: 0.4411372268 au
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Coulomb energy: 0.9527912928 au
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Exchange energy: -0.4305111132 au
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Correlation energy: -0.0811429528 au
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-------------------------------------------------
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Electronic energy: -1.5261278338 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8118421196 au
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-------------------------------------------------
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KS HOMO energy: -14.858008 eV
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KS LUMO energy: -1.698972 eV
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KS HOMO-LUMO gap: 13.159036 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 -0.89435131 -0.38129046 -0.19003953 0.26615840 0.00000000
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2 -0.28989888 -0.17682687 -0.05197738 -0.41082519 0.00000000
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3 -0.09200491 1.25161665 -0.26213790 -2.84320891 0.00000000
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4 0.00038775 -1.86485310 0.60508880 -5.41456933 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944511
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110488
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7 -0.01535690 0.01201414 -0.00627317 -0.01056302 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.03726315
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00211730
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10 -0.02290966 0.07502453 -0.02067859 -0.22202706 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48632875
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02763331
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13 -0.00385545 0.55665087 -0.16246577 -1.20620775 0.00000000
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14 -0.00051266 -0.00002503 0.00675454 -0.00637542 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 -0.00326728
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17 -0.00051268 -0.00002505 0.00675454 -0.00637541 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018565
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19 -0.00303163 0.00519557 0.00581849 -0.01823314 0.00000000
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20 -0.00146048 -0.00766637 0.05682707 -0.08394868 0.00000000
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21 -0.00000000 -0.00000001 0.00000000 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00844680
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23 -0.00146046 -0.00766623 0.05682702 -0.08394875 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00047995
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25 -0.00617222 0.01322824 0.03294091 -0.18732842 0.00000000
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26 -0.89435131 0.38129046 -0.19003953 -0.26615840 0.00000000
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27 -0.28989888 0.17682687 -0.05197738 0.41082519 0.00000000
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28 -0.09200491 -1.25161665 -0.26213790 2.84320891 0.00000000
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29 0.00038775 1.86485310 0.60508880 5.41456933 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944511
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110488
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32 0.01535690 0.01201414 0.00627317 -0.01056302 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.03726315
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00211730
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35 0.02290966 0.07502453 0.02067859 -0.22202706 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48632875
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02763331
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38 0.00385545 0.55665087 0.16246577 -1.20620775 0.00000000
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39 -0.00051266 0.00002503 0.00675454 0.00637542 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 0.00326728
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42 -0.00051268 0.00002505 0.00675454 0.00637541 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00018565
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44 -0.00303163 -0.00519557 0.00581849 0.01823314 0.00000000
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45 -0.00146048 0.00766637 0.05682707 0.08394868 0.00000000
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46 -0.00000000 0.00000001 0.00000000 -0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00844680
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48 -0.00146046 0.00766623 0.05682702 0.08394875 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00047995
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50 -0.00617222 -0.01322824 0.03294091 0.18732842 0.00000000
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6 7 8 9 10
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1 0.00000000 0.51123063 0.00000000 0.00000000 -0.58418808
|
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2 0.00000000 0.24709931 0.00000000 0.00000000 -0.95483712
|
||
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3 0.00000000 -2.00680842 0.00000000 0.00000000 1.56017789
|
||
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4 0.00000000 0.72335279 0.00000000 0.00000000 -0.21372253
|
||
|
5 0.00110488 0.00000000 0.01150432 -0.00065218 0.00000000
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||
|
6 -0.01944512 0.00000000 0.00065218 0.01150433 0.00000000
|
||
|
7 0.00000000 -0.00168189 0.00000000 0.00000000 -0.00640430
|
||
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8 0.00211730 0.00000000 -0.32325137 0.01832504 0.00000000
|
||
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9 -0.03726319 0.00000000 -0.01832503 -0.32325150 0.00000000
|
||
|
10 0.00000000 0.16617906 0.00000000 0.00000000 0.07256246
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||
|
11 0.02763331 0.00000000 -2.91571042 0.16529085 0.00000000
|
||
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12 -0.48632872 0.00000000 -0.16529084 -2.91571067 0.00000000
|
||
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13 0.00000000 1.32519058 0.00000000 0.00000000 2.01337621
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||
|
14 0.00000000 0.03060054 0.00000000 0.00000000 -0.04325797
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
16 0.00018565 0.00000000 0.00038724 -0.00002195 0.00000000
|
||
|
17 0.00000000 0.03060054 0.00000000 0.00000000 -0.04325796
|
||
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18 -0.00326728 0.00000000 0.00002195 0.00038725 0.00000000
|
||
|
19 0.00000000 0.03799617 0.00000000 0.00000000 -0.05820186
|
||
|
20 0.00000000 0.23165227 0.00000000 0.00000000 -0.51102584
|
||
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21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
|
||
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22 -0.00047995 0.00000000 -0.32644016 0.01850581 0.00000000
|
||
|
23 0.00000000 0.23165234 0.00000000 0.00000000 -0.51102598
|
||
|
24 0.00844681 0.00000000 -0.01850581 -0.32644030 0.00000000
|
||
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25 0.00000000 0.54173501 0.00000000 0.00000000 -0.20590495
|
||
|
26 0.00000000 0.51123063 0.00000000 0.00000000 -0.58418808
|
||
|
27 0.00000000 0.24709931 0.00000000 0.00000000 -0.95483712
|
||
|
28 0.00000000 -2.00680842 0.00000000 0.00000000 1.56017789
|
||
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29 0.00000000 0.72335279 0.00000000 0.00000000 -0.21372253
|
||
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30 0.00110488 0.00000000 -0.01150432 0.00065218 0.00000000
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31 -0.01944512 0.00000000 -0.00065218 -0.01150433 0.00000000
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32 0.00000000 0.00168189 0.00000000 0.00000000 0.00640430
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33 0.00211730 0.00000000 0.32325137 -0.01832504 0.00000000
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34 -0.03726319 0.00000000 0.01832503 0.32325150 0.00000000
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35 0.00000000 -0.16617906 0.00000000 0.00000000 -0.07256246
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36 0.02763331 0.00000000 2.91571042 -0.16529085 0.00000000
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37 -0.48632872 0.00000000 0.16529084 2.91571067 0.00000000
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38 0.00000000 -1.32519058 0.00000000 0.00000000 -2.01337621
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39 0.00000000 0.03060054 0.00000000 0.00000000 -0.04325797
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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41 -0.00018565 0.00000000 0.00038724 -0.00002195 0.00000000
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42 0.00000000 0.03060054 0.00000000 0.00000000 -0.04325796
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43 0.00326728 0.00000000 0.00002195 0.00038725 0.00000000
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44 0.00000000 0.03799617 0.00000000 0.00000000 -0.05820186
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45 0.00000000 0.23165227 0.00000000 0.00000000 -0.51102584
|
||
|
46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
|
||
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47 0.00047995 0.00000000 -0.32644016 0.01850581 0.00000000
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48 0.00000000 0.23165234 0.00000000 0.00000000 -0.51102598
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||
|
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39 0.54374934 -0.67044622 0.00000000 0.00000000 -0.59156320
|
||
|
40 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00362417
|
||
|
41 0.00000000 0.00000000 0.01891472 0.33197182 0.00000000
|
||
|
42 0.54374935 -0.67044626 0.00000000 0.00000000 0.59156326
|
||
|
43 0.00000000 0.00000000 -0.33197182 0.01891472 0.00000000
|
||
|
44 0.88976190 0.25414297 0.00000000 0.00000000 0.00000001
|
||
|
45 1.57379411 -4.17157182 0.00000000 0.00000000 0.21618952
|
||
|
46 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00132447
|
||
|
47 0.00000000 0.00000000 -0.00926579 -0.16262367 0.00000000
|
||
|
48 1.57379412 -4.17157180 0.00000000 0.00000000 -0.21618949
|
||
|
49 0.00000000 0.00000000 0.16262367 -0.00926579 0.00000000
|
||
|
50 0.79630138 -1.37729184 0.00000000 0.00000000 -0.00000000
|
||
|
36 37 38 39 40
|
||
|
1 0.00000000 0.05244003 -0.00000021 -0.00000002 0.00000000
|
||
|
2 -0.00000000 -1.87039358 -0.00000117 -0.00000013 0.00000000
|
||
|
3 -0.00000000 -0.62861426 -0.00000077 -0.00000009 0.00000000
|
||
|
4 0.00000000 0.08555610 -0.00000003 -0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03741338
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69215184
|
||
|
7 0.00000000 -1.00193823 0.00000003 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02566293
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47476718
|
||
|
10 -0.00000000 2.16099230 -0.00000055 -0.00000006 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00613523
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11350254
|
||
|
13 -0.00000000 0.72722813 -0.00000019 -0.00000002 0.00000000
|
||
|
14 0.00313863 0.06118317 -0.82014586 0.00319284 0.00000000
|
||
|
15 -0.68307839 -0.00000000 -0.00368677 -0.94702290 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03312210
|
||
|
17 -0.00313862 0.06118317 0.82014592 -0.00319283 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61276280
|
||
|
19 0.00000000 0.52476922 -0.00000005 -0.00000001 0.00000000
|
||
|
20 -0.00114702 0.13326839 0.46193131 -0.00179830 0.00000000
|
||
|
21 0.24963424 0.00000000 0.00207650 0.53339219 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02006193
|
||
|
23 0.00114703 0.13326839 -0.46193123 0.00179831 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.37114801
|
||
|
25 -0.00000000 1.57063240 -0.00000007 -0.00000001 0.00000000
|
||
|
26 0.00000000 0.05244003 0.00000021 0.00000002 0.00000000
|
||
|
27 -0.00000000 -1.87039358 0.00000117 0.00000013 0.00000000
|
||
|
28 -0.00000000 -0.62861426 0.00000077 0.00000009 0.00000000
|
||
|
29 0.00000000 0.08555610 0.00000003 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03741338
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69215184
|
||
|
32 -0.00000000 1.00193823 0.00000003 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02566293
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47476718
|
||
|
35 0.00000000 -2.16099230 -0.00000055 -0.00000006 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00613523
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11350254
|
||
|
38 0.00000000 -0.72722813 -0.00000019 -0.00000002 0.00000000
|
||
|
39 0.00313863 0.06118317 0.82014586 -0.00319284 0.00000000
|
||
|
40 -0.68307839 -0.00000000 0.00368677 0.94702290 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03312210
|
||
|
42 -0.00313862 0.06118317 -0.82014592 0.00319283 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61276280
|
||
|
44 0.00000000 0.52476922 0.00000005 0.00000001 0.00000000
|
||
|
45 -0.00114702 0.13326839 -0.46193131 0.00179830 0.00000000
|
||
|
46 0.24963424 0.00000000 -0.00207650 -0.53339219 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02006193
|
||
|
48 0.00114703 0.13326839 0.46193123 -0.00179831 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.37114801
|
||
|
50 -0.00000000 1.57063240 0.00000007 0.00000001 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -3.97887896 -4.80424314
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.03173723 3.96620969
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.59019537 1.99600923
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.74412289 -0.16295683
|
||
|
5 0.69215184 0.03236581 0.60293663 0.00000000 0.00000000
|
||
|
6 0.03741338 -0.60293665 0.03236581 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.27145180 -0.09975011
|
||
|
8 -0.47476717 -0.17537187 -3.26696960 0.00000000 0.00000000
|
||
|
9 -0.02566293 3.26696968 -0.17537187 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.98023076 0.67607054
|
||
|
11 0.11350254 -0.04015508 -0.74804151 0.00000000 0.00000000
|
||
|
12 0.00613523 0.74804153 -0.04015508 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.87149101 0.38338178
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00806538 -1.77409527
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
||
|
16 -0.61276280 -0.05417476 -1.00921153 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00806530 -1.77409525
|
||
|
18 -0.03312210 1.00921151 -0.05417477 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.64245931 -1.25246485
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26160381 -1.39577729
|
||
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
22 0.37114800 -0.05476094 -1.02013115 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26160385 -1.39577729
|
||
|
24 0.02006193 1.02013118 -0.05476093 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.76658610 -0.89139090
|
||
|
26 0.00000000 0.00000000 0.00000000 3.97887896 -4.80424314
|
||
|
27 0.00000000 0.00000000 0.00000000 20.03173723 3.96620969
|
||
|
28 0.00000000 0.00000000 0.00000000 10.59019537 1.99600923
|
||
|
29 0.00000000 0.00000000 0.00000000 0.74412289 -0.16295683
|
||
|
30 0.69215184 -0.03236581 -0.60293663 0.00000000 0.00000000
|
||
|
31 0.03741338 0.60293665 -0.03236581 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.27145180 0.09975011
|
||
|
33 -0.47476717 0.17537187 3.26696960 0.00000000 0.00000000
|
||
|
34 -0.02566293 -3.26696968 0.17537187 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.98023076 -0.67607054
|
||
|
36 0.11350254 0.04015508 0.74804151 0.00000000 0.00000000
|
||
|
37 0.00613523 -0.74804153 0.04015508 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.87149101 -0.38338178
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.00806538 -1.77409527
|
||
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
||
|
41 0.61276280 -0.05417476 -1.00921153 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.00806530 -1.77409525
|
||
|
43 0.03312210 1.00921151 -0.05417477 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.64245931 -1.25246485
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26160381 -1.39577729
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.37114800 -0.05476094 -1.02013115 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26160385 -1.39577729
|
||
|
49 -0.02006193 1.02013118 -0.05476093 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.76658610 -0.89139090
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.60466713 -5.90522922 14.49456719
|
||
|
2 0.00000000 0.00000000 -18.99258266 0.21871345 9.68365475
|
||
|
3 0.00000000 0.00000000 -31.25466303 0.31234618 -4.36189097
|
||
|
4 0.00000000 0.00000000 0.35942460 -0.03714329 0.65189979
|
||
|
5 0.06316911 1.11937315 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.11937315 0.06316911 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.40561903 -0.18865652 3.00583206
|
||
|
8 -0.00607580 -0.10766484 0.00000000 0.00000000 0.00000000
|
||
|
9 0.10766485 -0.00607580 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.26130356 1.10661221 6.06722028
|
||
|
11 -0.02699372 -0.47833575 0.00000000 0.00000000 0.00000000
|
||
|
12 0.47833576 -0.02699372 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.99672011 0.02428060 -0.24939148
|
||
|
14 0.00000000 0.00000000 1.77627308 -0.48472597 0.84437303
|
||
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
16 0.07323703 1.29777929 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77627304 -0.48472597 0.84437302
|
||
|
18 -1.29777930 0.07323703 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.62180968 1.23205611 3.61136893
|
||
|
20 0.00000000 0.00000000 3.27580509 -0.19884297 1.01644701
|
||
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
22 -0.01767000 -0.31311701 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.27580510 -0.19884297 1.01644701
|
||
|
24 0.31311702 -0.01767000 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35252482 0.11170210 1.85905343
|
||
|
26 0.00000000 0.00000000 -2.60466713 -5.90522922 -14.49456719
|
||
|
27 0.00000000 0.00000000 18.99258266 0.21871345 -9.68365475
|
||
|
28 0.00000000 0.00000000 31.25466303 0.31234618 4.36189097
|
||
|
29 0.00000000 0.00000000 -0.35942460 -0.03714329 -0.65189979
|
||
|
30 -0.06316911 -1.11937315 0.00000000 0.00000000 0.00000000
|
||
|
31 1.11937315 -0.06316911 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.40561903 0.18865652 3.00583206
|
||
|
33 0.00607580 0.10766484 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.10766485 0.00607580 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.26130356 -1.10661221 6.06722028
|
||
|
36 0.02699372 0.47833575 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.47833576 0.02699372 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.99672011 -0.02428060 -0.24939148
|
||
|
39 0.00000000 0.00000000 -1.77627308 -0.48472597 -0.84437303
|
||
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
|
41 0.07323703 1.29777929 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77627304 -0.48472597 -0.84437302
|
||
|
43 -1.29777930 0.07323703 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.62180968 1.23205611 -3.61136893
|
||
|
45 0.00000000 0.00000000 -3.27580509 -0.19884297 -1.01644701
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.01767000 -0.31311701 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.27580510 -0.19884297 -1.01644701
|
||
|
49 0.31311702 -0.01767000 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35252482 0.11170210 -1.85905343
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.54602171
|
||
|
2 -0.06243606
|
||
|
3 -0.02614243
|
||
|
4 0.03581003
|
||
|
5 0.04080478
|
||
|
6 0.04080487
|
||
|
7 0.13888888
|
||
|
8 0.17419154
|
||
|
9 0.17419160
|
||
|
10 0.19993858
|
||
|
11 0.24860852
|
||
|
12 0.35949477
|
||
|
13 0.55539400
|
||
|
14 0.55539489
|
||
|
15 0.60018276
|
||
|
16 0.60494465
|
||
|
17 0.60494466
|
||
|
18 0.67019480
|
||
|
19 0.67019487
|
||
|
20 0.74571558
|
||
|
21 0.80954250
|
||
|
22 0.83701688
|
||
|
23 0.83701783
|
||
|
24 0.84869627
|
||
|
25 0.84869636
|
||
|
26 1.00484231
|
||
|
27 1.47508181
|
||
|
28 1.60316739
|
||
|
29 1.60316739
|
||
|
30 2.00124439
|
||
|
31 2.47450038
|
||
|
32 2.63766638
|
||
|
33 3.05189768
|
||
|
34 3.05189780
|
||
|
35 3.10326600
|
||
|
36 3.10326741
|
||
|
37 3.73440577
|
||
|
38 3.90816313
|
||
|
39 3.90816516
|
||
|
40 3.91666212
|
||
|
41 3.91666217
|
||
|
42 4.01182642
|
||
|
43 4.01182647
|
||
|
44 4.64801063
|
||
|
45 5.03081156
|
||
|
46 5.20677570
|
||
|
47 5.20677592
|
||
|
48 5.22974227
|
||
|
49 5.44950563
|
||
|
50 9.35813172
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -0.8118421196 au
|
||
|
GIC Ensemble energy: -0.6847244495 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.2820023083 au
|
||
|
Kinetic energy state 2: 0.5933134173 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.8242056704 au
|
||
|
Potential energy state 2: -1.6023479755 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.4065571659 au
|
||
|
Hartree energy state 2: 0.5354953548 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.5817292049 au
|
||
|
Exchange energy state 2: -0.1784809998 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0951856849 au
|
||
|
Correlation energy state 2: -0.0577384236 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: -1.0982753717 au
|
||
|
Individual energy state 2: 0.0045270875 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.1028024593 au
|
||
|
|
||
|
x energy contribution : 0.4032482051 au
|
||
|
c energy contribution : 0.0374472613 au
|
||
|
xc energy contribution : 0.4406954664 au
|
||
|
|
||
|
x ensemble derivative : 0.0000000000 au
|
||
|
c ensemble derivative : 0.0000000000 au
|
||
|
xc ensemble derivative : 0.0000000000 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 30.0087834237 eV
|
||
|
|
||
|
x energy contribution : 10.9729425703 eV
|
||
|
c energy contribution : 1.0189918825 eV
|
||
|
xc energy contribution : 11.9919344529 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 = 38.846 seconds
|
||
|
|