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 0.50000000
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2 0.50000000
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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 0.015816 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 0.866855 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: 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 | 13.3386985615 | -0.7559715386 | -0.0995795753 | 0.174348 | 2.000008 |
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| 2 | -0.7204230064 | -0.3935758790 | -0.0712284385 | 0.046976 | 2.000000 |
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| 3 | -0.7525152290 | -0.4911686811 | -0.0812840904 | 0.007399 | 2.000000 |
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| 4 | -0.7527581396 | -0.4861088680 | -0.0808717308 | 0.001128 | 2.000000 |
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| 5 | -0.7527691694 | -0.4875290803 | -0.0810081770 | 0.000152 | 2.000000 |
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| 6 | -0.7527694853 | -0.4878372324 | -0.0810381806 | 0.000008 | 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: -1.8282430010 au
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Kinetic energy: 1.0828541655 au
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Potential energy: -2.9110971665 au
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-------------------------------------------------
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Two-electron energy: 0.3611878015 au
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Coulomb energy: 0.9300632144 au
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Exchange energy: -0.4878372324 au
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Correlation energy: -0.0810381806 au
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-------------------------------------------------
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Electronic energy: -1.4670551996 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7527694853 au
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-------------------------------------------------
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KS HOMO energy: -16.849352 eV
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KS LUMO energy: -2.533355 eV
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KS HOMO-LUMO gap: 14.315997 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 0.94204208 0.47826333 0.22404724 0.00000000 0.00000000
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2 0.29242586 0.23773642 0.07078092 0.00000000 0.00000000
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3 0.08056385 -1.05228585 0.13520758 0.00000000 0.00000000
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4 -0.00179565 1.14094643 -0.55666538 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.01985439 -0.00113091
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6 0.00000000 0.00000000 0.00000000 0.00113090 0.01985443
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7 0.01769843 -0.01520606 0.00705674 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.05786167 -0.00329579
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9 0.00000000 0.00000000 0.00000000 0.00329580 0.05786150
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10 0.02463911 -0.08701695 0.03002447 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.47405618 -0.02700221
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12 0.00000000 0.00000000 0.00000000 0.02700221 0.47405625
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13 0.00458468 -0.54057833 0.21563824 0.00000000 0.00000000
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14 0.00072264 0.00008236 -0.00500704 0.00000000 0.00000000
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15 0.00000001 0.00000000 0.00000001 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00381830 -0.00021749
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17 0.00072252 0.00008233 -0.00500714 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00021749 0.00381829
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19 0.00399748 -0.00747931 -0.00292712 0.00000000 0.00000000
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20 -0.00155871 0.00522097 -0.04316348 0.00000000 0.00000000
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21 0.00000002 0.00000013 -0.00000004 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 -0.01472947 0.00083898
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23 -0.00155899 0.00521902 -0.04316291 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.00083899 -0.01472923
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25 0.00519228 -0.01434378 -0.00945736 0.00000000 0.00000000
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26 0.94204208 -0.47826333 0.22404724 0.00000000 0.00000000
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27 0.29242586 -0.23773642 0.07078092 0.00000000 0.00000000
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28 0.08056385 1.05228585 0.13520758 0.00000000 0.00000000
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29 -0.00179565 -1.14094643 -0.55666538 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.01985439 -0.00113091
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31 0.00000000 0.00000000 0.00000000 0.00113090 0.01985443
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32 -0.01769843 -0.01520606 -0.00705674 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.05786167 -0.00329579
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34 0.00000000 0.00000000 0.00000000 0.00329580 0.05786150
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35 -0.02463911 -0.08701695 -0.03002447 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.47405618 -0.02700221
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37 0.00000000 0.00000000 0.00000000 0.02700221 0.47405625
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38 -0.00458468 -0.54057833 -0.21563824 0.00000000 0.00000000
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39 0.00072264 -0.00008236 -0.00500704 0.00000000 0.00000000
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40 0.00000001 -0.00000000 0.00000001 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 -0.00381830 0.00021749
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42 0.00072252 -0.00008233 -0.00500714 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -0.00021749 -0.00381829
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44 0.00399748 0.00747931 -0.00292712 0.00000000 0.00000000
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45 -0.00155871 -0.00522097 -0.04316348 0.00000000 0.00000000
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46 0.00000002 -0.00000013 -0.00000004 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.01472947 -0.00083898
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48 -0.00155899 -0.00521902 -0.04316291 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00083899 0.01472923
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50 0.00519228 0.01434378 -0.00945736 0.00000000 0.00000000
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6 7 8 9 10
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1 0.26667324 -0.49891028 0.00000000 0.00000000 -0.57341226
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2 -0.24674265 -0.25059100 0.00000000 0.00000000 -0.92534295
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3 -1.41806801 1.96342404 0.00000000 0.00000000 1.49258205
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4 -5.42230393 -0.75296052 0.00000000 0.00000000 -0.20821849
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5 0.00000000 0.00000000 -0.00994823 0.00056723 0.00000000
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6 0.00000000 0.00000000 -0.00056722 -0.00994832 0.00000000
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7 -0.01004940 -0.00034465 0.00000000 0.00000000 -0.00627452
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8 0.00000000 0.00000000 0.30807585 -0.01756573 0.00000000
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9 0.00000000 0.00000000 0.01756565 0.30807734 0.00000000
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10 -0.16839092 -0.15959002 0.00000000 0.00000000 0.07090409
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11 0.00000000 0.00000000 2.86372877 -0.16328222 0.00000000
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12 0.00000000 0.00000000 0.16328203 2.86373204 0.00000000
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13 -0.75538045 -1.25337147 0.00000000 0.00000000 2.00462575
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14 -0.00499457 -0.02899277 0.00000000 0.00000000 -0.04091090
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15 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000001
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16 0.00000000 0.00000000 -0.00079662 0.00004542 0.00000000
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17 -0.00499462 -0.02899266 0.00000000 0.00000000 -0.04091076
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18 0.00000000 0.00000000 -0.00004542 -0.00079663 0.00000000
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19 -0.01545541 -0.03690698 0.00000000 0.00000000 -0.05673458
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20 -0.06826344 -0.22222366 0.00000000 0.00000000 -0.48611842
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21 0.00000004 0.00000005 0.00000000 0.00000000 0.00000008
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22 0.00000000 0.00000000 0.30185894 -0.01721127 0.00000000
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23 -0.06826408 -0.22222444 0.00000000 0.00000000 -0.48611970
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24 0.00000000 0.00000000 0.01721118 0.30186064 0.00000000
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25 -0.14179921 -0.49793528 0.00000000 0.00000000 -0.19687793
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26 -0.26667324 -0.49891028 0.00000000 0.00000000 -0.57341226
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27 0.24674265 -0.25059100 0.00000000 0.00000000 -0.92534295
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28 1.41806801 1.96342404 0.00000000 0.00000000 1.49258205
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29 5.42230393 -0.75296052 0.00000000 0.00000000 -0.20821849
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30 0.00000000 0.00000000 0.00994823 -0.00056723 0.00000000
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31 0.00000000 0.00000000 0.00056722 0.00994832 0.00000000
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32 -0.01004940 0.00034465 0.00000000 0.00000000 0.00627452
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33 0.00000000 0.00000000 -0.30807585 0.01756573 0.00000000
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34 0.00000000 0.00000000 -0.01756565 -0.30807734 0.00000000
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35 -0.16839092 0.15959002 0.00000000 0.00000000 -0.07090409
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36 0.00000000 0.00000000 -2.86372877 0.16328222 0.00000000
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37 0.00000000 0.00000000 -0.16328203 -2.86373204 0.00000000
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38 -0.75538045 1.25337147 0.00000000 0.00000000 -2.00462575
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39 0.00499457 -0.02899277 0.00000000 0.00000000 -0.04091090
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40 -0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000001
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41 0.00000000 0.00000000 -0.00079662 0.00004542 0.00000000
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42 0.00499462 -0.02899266 0.00000000 0.00000000 -0.04091076
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43 0.00000000 0.00000000 -0.00004542 -0.00079663 0.00000000
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44 0.01545541 -0.03690698 0.00000000 0.00000000 -0.05673458
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45 0.06826344 -0.22222366 0.00000000 0.00000000 -0.48611842
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46 -0.00000004 0.00000005 0.00000000 0.00000000 0.00000008
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47 0.00000000 0.00000000 0.30185894 -0.01721127 0.00000000
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48 0.06826408 -0.22222444 0.00000000 0.00000000 -0.48611970
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49 0.00000000 0.00000000 0.01721118 0.30186064 0.00000000
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50 0.14179921 -0.49793528 0.00000000 0.00000000 -0.19687793
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11 12 13 14 15
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1 0.56012439 -0.79406262 0.00000251 -0.00000029 0.00000000
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2 3.13443183 -2.17390156 0.00000172 -0.00000020 0.00000000
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3 54.27083814 87.34596293 -0.00001659 0.00000192 0.00000000
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4 4.01798043 -0.36358138 0.00000231 -0.00000027 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01770957
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00100427
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7 0.00002169 0.04098902 -0.00000017 0.00000002 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.62765185
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03559260
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10 1.19156564 0.79454236 0.00000046 -0.00000005 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.43155175
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02447224
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13 13.29001289 18.37228663 -0.00000028 0.00000003 0.00000000
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14 -0.00471779 -0.07896132 -0.02382394 0.00002287 0.00000000
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15 0.00000001 -0.00000001 0.00002650 0.02750948 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00400528
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17 -0.00471790 -0.07896110 0.02382526 -0.00002302 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00022713
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19 0.04558343 -0.01931541 0.00000070 -0.00000008 0.00000000
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20 -0.30545360 -1.97086442 0.46750989 -0.00045091 0.00000000
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21 0.00000002 0.00000017 -0.00051996 -0.53982748 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.16069575
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23 -0.30545389 -1.97086706 -0.46749925 0.00044968 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00911266
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25 0.41016065 -1.45925125 0.00000664 -0.00000077 0.00000000
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26 -0.56012439 0.79406262 0.00000251 -0.00000029 0.00000000
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27 -3.13443183 2.17390156 0.00000172 -0.00000020 0.00000000
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28 -54.27083814 -87.34596293 -0.00001659 0.00000192 0.00000000
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29 -4.01798043 0.36358138 0.00000231 -0.00000027 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01770957
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00100427
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32 0.00002169 0.04098902 0.00000017 -0.00000002 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.62765185
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.03559260
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35 1.19156564 0.79454236 -0.00000046 0.00000005 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.43155175
|
|
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|
|
2 0.00000000 0.00000000 0.00000000 -20.04017214 3.98080776
|
|
3 0.00000000 0.00000000 0.00000000 -10.58658276 2.00889481
|
|
4 0.00000000 0.00000000 0.00000000 -0.75015032 -0.16380538
|
|
5 -0.03896586 0.61296498 0.03470967 0.00000000 0.00000000
|
|
6 0.69184418 0.03470967 -0.61296501 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.28344464 -0.09515344
|
|
8 0.02686294 -3.28720458 -0.18614078 0.00000000 0.00000000
|
|
9 -0.47695528 -0.18614078 3.28720469 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98524425 0.65324338
|
|
11 -0.00644562 -0.76021269 -0.04304769 0.00000000 0.00000000
|
|
12 0.11444287 -0.04304769 0.76021263 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87621292 0.38836014
|
|
14 0.00000000 0.00000000 0.00000000 0.00329140 -1.76697132
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000004 0.00000001
|
|
16 0.03452115 -0.99802073 -0.05651378 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00329194 -1.76697147
|
|
18 -0.61292772 -0.05651378 0.99802070 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.63426089 -1.28985997
|
|
20 0.00000000 0.00000000 0.00000000 0.25426887 -1.40388887
|
|
21 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000000
|
|
22 -0.02103613 -1.03128185 -0.05839722 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25426852 -1.40388883
|
|
24 0.37349934 -0.05839722 1.03128185 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.77804011 -0.90094727
|
|
26 0.00000000 0.00000000 0.00000000 3.95641155 -4.72607777
|
|
27 0.00000000 0.00000000 0.00000000 20.04017214 3.98080776
|
|
28 0.00000000 0.00000000 0.00000000 10.58658276 2.00889481
|
|
29 0.00000000 0.00000000 0.00000000 0.75015032 -0.16380538
|
|
30 -0.03896586 -0.61296498 -0.03470967 0.00000000 0.00000000
|
|
31 0.69184418 -0.03470967 0.61296501 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.28344464 0.09515344
|
|
33 0.02686294 3.28720458 0.18614078 0.00000000 0.00000000
|
|
34 -0.47695528 0.18614078 -3.28720469 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98524425 -0.65324338
|
|
36 -0.00644562 0.76021269 0.04304769 0.00000000 0.00000000
|
|
37 0.11444287 0.04304769 -0.76021263 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87621292 -0.38836014
|
|
39 0.00000000 0.00000000 0.00000000 -0.00329140 -1.76697132
|
|
40 0.00000000 0.00000000 0.00000000 0.00000004 0.00000001
|
|
41 -0.03452115 -0.99802073 -0.05651378 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00329194 -1.76697147
|
|
43 0.61292772 -0.05651378 0.99802070 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63426089 -1.28985997
|
|
45 0.00000000 0.00000000 0.00000000 -0.25426887 -1.40388887
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000000
|
|
47 0.02103613 -1.03128185 -0.05839722 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25426852 -1.40388883
|
|
49 -0.37349934 -0.05839722 1.03128185 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.77804011 -0.90094727
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.58221484 -6.01280872 14.51380399
|
|
2 0.00000000 0.00000000 -19.27165390 0.30056097 9.67516339
|
|
3 0.00000000 0.00000000 -31.63919879 0.35551430 -4.45713562
|
|
4 0.00000000 0.00000000 0.35812073 -0.04062448 0.65601937
|
|
5 -1.11418592 0.06304886 0.00000000 0.00000000 0.00000000
|
|
6 -0.06304886 -1.11418590 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.42224601 -0.19885346 3.00354784
|
|
8 0.08918019 -0.00504647 0.00000000 0.00000000 0.00000000
|
|
9 0.00504647 0.08918008 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.39417778 1.13583425 6.07112484
|
|
11 0.47792241 -0.02704437 0.00000000 0.00000000 0.00000000
|
|
12 0.02704438 0.47792234 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.07689299 0.03574551 -0.26496227
|
|
14 0.00000000 0.00000000 1.77861920 -0.52615783 0.85142382
|
|
15 0.00000000 0.00000000 -0.00000003 0.00000000 -0.00000000
|
|
16 -1.30638523 0.07392492 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77861967 -0.52615790 0.85142383
|
|
18 -0.07392492 -1.30638526 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.59827784 1.20640139 3.61948736
|
|
20 0.00000000 0.00000000 3.30531973 -0.23018544 1.02865270
|
|
21 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
|
|
22 0.30938653 -0.01750737 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.30531943 -0.23018543 1.02865270
|
|
24 0.01750737 0.30938650 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35021172 0.09917500 1.87006760
|
|
26 0.00000000 0.00000000 -2.58221484 -6.01280872 -14.51380399
|
|
27 0.00000000 0.00000000 19.27165390 0.30056097 -9.67516339
|
|
28 0.00000000 0.00000000 31.63919879 0.35551430 4.45713562
|
|
29 0.00000000 0.00000000 -0.35812073 -0.04062448 -0.65601937
|
|
30 1.11418592 -0.06304886 0.00000000 0.00000000 0.00000000
|
|
31 0.06304886 1.11418590 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.42224601 0.19885346 3.00354784
|
|
33 -0.08918019 0.00504647 0.00000000 0.00000000 0.00000000
|
|
34 -0.00504647 -0.08918008 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.39417778 -1.13583425 6.07112484
|
|
36 -0.47792241 0.02704437 0.00000000 0.00000000 0.00000000
|
|
37 -0.02704438 -0.47792234 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.07689299 -0.03574551 -0.26496227
|
|
39 0.00000000 0.00000000 -1.77861920 -0.52615783 -0.85142382
|
|
40 0.00000000 0.00000000 0.00000003 0.00000000 0.00000000
|
|
41 -1.30638523 0.07392492 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77861967 -0.52615790 -0.85142383
|
|
43 -0.07392492 -1.30638526 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.59827784 1.20640139 -3.61948736
|
|
45 0.00000000 0.00000000 -3.30531973 -0.23018544 -1.02865270
|
|
46 0.00000000 0.00000000 -0.00000002 -0.00000000 0.00000000
|
|
47 0.30938653 -0.01750737 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.30531943 -0.23018543 -1.02865270
|
|
49 0.01750737 0.30938650 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35021172 0.09917500 -1.87006760
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.61920227
|
|
2 -0.09309906
|
|
3 -0.03362376
|
|
4 0.02178784
|
|
5 0.02178894
|
|
6 0.02661258
|
|
7 0.12523730
|
|
8 0.16152485
|
|
9 0.16152567
|
|
10 0.18978731
|
|
11 0.23025981
|
|
12 0.34430241
|
|
13 0.53440823
|
|
14 0.53441422
|
|
15 0.56700493
|
|
16 0.56700581
|
|
17 0.57220543
|
|
18 0.64498512
|
|
19 0.64498612
|
|
20 0.72217145
|
|
21 0.77851970
|
|
22 0.81342346
|
|
23 0.81342707
|
|
24 0.82574055
|
|
25 0.82574152
|
|
26 0.97817811
|
|
27 1.43276382
|
|
28 1.56444377
|
|
29 1.56444488
|
|
30 1.96358561
|
|
31 2.42720416
|
|
32 2.58649282
|
|
33 2.97832262
|
|
34 2.97832341
|
|
35 3.04458350
|
|
36 3.04458606
|
|
37 3.66567082
|
|
38 3.85079943
|
|
39 3.85080130
|
|
40 3.85594656
|
|
41 3.85594728
|
|
42 3.95506860
|
|
43 3.95506951
|
|
44 4.58799205
|
|
45 4.97749141
|
|
46 5.13661001
|
|
47 5.13661103
|
|
48 5.16745392
|
|
49 5.37715991
|
|
50 9.28363170
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.7527694853 au
|
|
GIC Ensemble energy: -0.6347832388 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3641787818 au
|
|
Kinetic energy state 2: 0.8015295492 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.9185864852 au
|
|
Potential energy state 2: -1.9036078479 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4520038913 au
|
|
Hartree energy state 2: 0.6440950303 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6772876923 au
|
|
Exchange energy state 2: -0.2983867724 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0954618126 au
|
|
Correlation energy state 2: -0.0666145485 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0667370432 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0667370432 au
|
|
|
|
x ensemble derivative state 2: -0.0667370432 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.0667370432 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.0941305595 au
|
|
Individual energy state 2: -0.1754359182 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9186946414 au
|
|
|
|
x energy contribution : 0.3789009199 au
|
|
c energy contribution : 0.0288472642 au
|
|
xc energy contribution : 0.4077481841 au
|
|
|
|
x ensemble derivative : -0.1334740863 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1334740863 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 24.9989545205 eV
|
|
|
|
x energy contribution : 10.3104191946 eV
|
|
c energy contribution : 0.7849740409 eV
|
|
xc energy contribution : 11.0953932355 eV
|
|
|
|
x ensemble derivative : -3.6320148864 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -3.6320148864 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 43.746 seconds
|
|
|