941 lines
60 KiB
Plaintext
941 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.97500000
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2 0.02500000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.016839 seconds
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1
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2
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3
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4
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7
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10
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13
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19
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25
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26
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27
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28
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29
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32
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35
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38
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44
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Computed ERIs in 1.071501 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.391 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 | 17.0384986627 | -0.7999976377 | -0.1057302882 | 0.054490 | 2.000019 |
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| 2 | -1.1159994398 | -0.5405794219 | -0.0918547015 | 0.036942 | 2.000000 |
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| 3 | -1.1171771803 | -0.5447765346 | -0.0923697656 | 0.022671 | 2.000000 |
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| 4 | -1.1175892516 | -0.5464788855 | -0.0925992816 | 0.002091 | 2.000000 |
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| 5 | -1.1176013348 | -0.5476107729 | -0.0927018911 | 0.000214 | 2.000000 |
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| 6 | -1.1176019224 | -0.5477019038 | -0.0927115263 | 0.000072 | 2.000000 |
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| 7 | -1.1176020221 | -0.5477465531 | -0.0927165360 | 0.000002 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.4566880620 au
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Kinetic energy: 1.0975943179 au
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Potential energy: -3.5542823799 au
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-------------------------------------------------
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Two-electron energy: 0.6248003256 au
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Coulomb energy: 1.2652634147 au
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Exchange energy: -0.5477465531 au
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Correlation energy: -0.0927165360 au
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-------------------------------------------------
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Electronic energy: -1.8318877364 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1176020221 au
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-------------------------------------------------
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KS HOMO energy: -10.642156 eV
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KS LUMO energy: -0.106417 eV
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KS HOMO-LUMO gap: 10.535739 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 0.81327518 -0.23313806 0.13589259 -0.23842708 0.00000000
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2 0.27718861 -0.24106773 0.03267377 0.79609298 0.00000000
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3 0.12639808 0.16981764 0.51196694 5.98302080 0.00000000
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4 0.00470932 -3.50205133 -0.69044669 4.90470750 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112492
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01956975
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7 0.01090298 0.00669926 0.00574048 0.01116908 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003220
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00056019
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10 0.01109262 0.00795806 -0.00237318 0.35366980 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02918484
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.50771487
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13 0.00230779 0.12904348 0.02158565 2.12978299 0.00000000
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14 -0.00002684 -0.00161360 -0.01092881 0.00936960 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 -0.00010871
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17 -0.00002685 -0.00161360 -0.01092881 0.00936960 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00189123
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19 0.00081582 -0.00186253 -0.01169715 0.02420811 0.00000000
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20 0.00528688 -0.03588983 -0.08294216 0.10123233 0.00000000
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21 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00008461
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23 0.00528687 -0.03588982 -0.08294217 0.10123235 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00147197
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25 0.00448383 -0.04418085 -0.09827530 0.27489488 0.00000000
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26 0.81327518 0.23313806 0.13589259 0.23842708 0.00000000
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27 0.27718861 0.24106773 0.03267377 -0.79609298 0.00000000
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28 0.12639808 -0.16981763 0.51196694 -5.98302080 0.00000000
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29 0.00470932 3.50205133 -0.69044670 -4.90470750 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112492
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01956975
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32 -0.01090298 0.00669926 -0.00574048 0.01116908 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003220
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00056019
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35 -0.01109262 0.00795806 0.00237318 0.35366980 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02918484
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.50771487
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38 -0.00230779 0.12904348 -0.02158565 2.12978299 0.00000000
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39 -0.00002684 0.00161360 -0.01092881 -0.00936960 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 0.00010871
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42 -0.00002685 0.00161360 -0.01092881 -0.00936960 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00189123
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44 0.00081582 0.00186253 -0.01169715 -0.02420811 0.00000000
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45 0.00528688 0.03588983 -0.08294216 -0.10123233 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008461
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48 0.00528687 0.03588982 -0.08294217 -0.10123235 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00147197
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50 0.00448383 0.04418085 -0.09827530 -0.27489488 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.54479949 0.00000000 0.00000000 0.60060634
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2 0.00000000 -0.24938032 0.00000000 0.00000000 1.00104930
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3 0.00000000 2.06184198 0.00000000 0.00000000 -1.68381333
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4 0.00000000 -0.65896214 0.00000000 0.00000000 0.22347011
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5 -0.01956975 0.00000000 -0.00078944 0.01369392 0.00000000
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6 -0.00112492 0.00000000 0.01369392 0.00078944 0.00000000
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7 0.00000000 0.00555176 0.00000000 0.00000000 0.00546188
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8 -0.00056023 0.00000000 0.01961453 -0.34023871 0.00000000
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9 -0.00003220 0.00000000 -0.34023874 -0.01961453 0.00000000
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10 0.00000000 -0.17596602 0.00000000 0.00000000 -0.07423774
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11 -0.50771485 0.00000000 0.17160355 -2.97668010 0.00000000
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12 -0.02918484 0.00000000 -2.97668018 -0.17160354 0.00000000
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13 0.00000000 -1.41287448 0.00000000 0.00000000 -2.02925273
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14 0.00000000 -0.03321044 0.00000000 0.00000000 0.04739075
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00189123 0.00000000 -0.00000376 0.00006521 0.00000000
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17 0.00000000 -0.03321043 0.00000000 0.00000000 0.04739075
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18 -0.00010871 0.00000000 0.00006521 0.00000376 0.00000000
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19 0.00000000 -0.03987596 0.00000000 0.00000000 0.06147755
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20 0.00000000 -0.25071375 0.00000000 0.00000000 0.55963560
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00147199 0.00000000 0.02049547 -0.35551982 0.00000000
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23 0.00000000 -0.25071376 0.00000000 0.00000000 0.55963558
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24 0.00008461 0.00000000 -0.35551986 -0.02049547 0.00000000
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25 0.00000000 -0.60889904 0.00000000 0.00000000 0.23435079
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26 0.00000000 -0.54479949 0.00000000 0.00000000 0.60060634
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27 0.00000000 -0.24938032 0.00000000 0.00000000 1.00104930
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28 0.00000000 2.06184199 0.00000000 0.00000000 -1.68381330
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29 0.00000000 -0.65896214 0.00000000 0.00000000 0.22347011
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30 -0.01956975 0.00000000 0.00078944 -0.01369392 0.00000000
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31 -0.00112492 0.00000000 -0.01369392 -0.00078944 0.00000000
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32 0.00000000 -0.00555176 0.00000000 0.00000000 -0.00546188
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33 -0.00056023 0.00000000 -0.01961453 0.34023871 0.00000000
|
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34 -0.00003220 0.00000000 0.34023874 0.01961453 0.00000000
|
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35 0.00000000 0.17596602 0.00000000 0.00000000 0.07423774
|
|
36 -0.50771485 0.00000000 -0.17160355 2.97668010 0.00000000
|
|
37 -0.02918484 0.00000000 2.97668018 0.17160354 0.00000000
|
|
38 0.00000000 1.41287447 0.00000000 0.00000000 2.02925272
|
|
39 0.00000000 -0.03321044 0.00000000 0.00000000 0.04739075
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00189123 0.00000000 -0.00000376 0.00006521 0.00000000
|
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42 0.00000000 -0.03321043 0.00000000 0.00000000 0.04739075
|
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43 0.00010871 0.00000000 0.00006521 0.00000376 0.00000000
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44 0.00000000 -0.03987596 0.00000000 0.00000000 0.06147755
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45 0.00000000 -0.25071375 0.00000000 0.00000000 0.55963560
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00147199 0.00000000 0.02049547 -0.35551982 0.00000000
|
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48 0.00000000 -0.25071376 0.00000000 0.00000000 0.55963558
|
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49 -0.00008461 0.00000000 -0.35551986 -0.02049547 0.00000000
|
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50 0.00000000 -0.60889904 0.00000000 0.00000000 0.23435079
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11 12 13 14 15
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1 -0.37804174 -0.89776401 0.00000000 0.00000000 0.05805933
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2 -3.04853351 -3.06445243 0.00000003 0.00000000 -0.74008655
|
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3 -73.25154256 74.56832528 0.00000023 0.00000003 -2.01407968
|
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4 -3.26397816 -0.96578658 -0.00000003 -0.00000000 0.35525995
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 -0.01123412 0.03993720 0.00000000 0.00000000 -0.06674433
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 -1.49533277 0.49325595 -0.00000002 -0.00000000 0.39068669
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -17.21144277 15.23474935 -0.00000010 -0.00000001 1.81212271
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14 0.02281247 -0.08264754 0.03146546 0.00019092 0.06394839
|
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15 -0.00000000 -0.00000000 -0.00022045 0.03633317 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.02281248 -0.08264753 -0.03146548 -0.00019092 0.06394839
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.05153051 -0.03897416 -0.00000001 -0.00000000 0.07910782
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20 0.72021156 -2.00935844 -0.47027569 -0.00285341 0.32929718
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21 -0.00000000 -0.00000000 0.00329482 -0.54302750 -0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.72021157 -2.00935839 0.47027554 0.00285339 0.32929725
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.19015867 -1.66517624 -0.00000014 -0.00000002 1.91620055
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26 0.37804174 0.89776401 0.00000000 0.00000000 0.05805933
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27 3.04853351 3.06445243 0.00000003 0.00000000 -0.74008655
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28 73.25154256 -74.56832528 0.00000023 0.00000003 -2.01407968
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29 3.26397816 0.96578658 -0.00000003 -0.00000000 0.35525995
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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32 -0.01123412 0.03993720 -0.00000000 -0.00000000 0.06674433
|
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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35 -1.49533277 0.49325595 0.00000002 0.00000000 -0.39068669
|
|
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4 0.00000000 0.00000000 0.00000000 -0.73465826 -0.16105001
|
|
5 -0.03791542 -0.58174730 -0.03206636 0.00000000 0.00000000
|
|
6 0.69060934 -0.03206636 0.58174731 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.24884690 -0.10361061
|
|
8 0.02584358 3.23399932 0.17826053 0.00000000 0.00000000
|
|
9 -0.47072719 0.17826053 -3.23399931 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.96044914 0.69892834
|
|
11 -0.00613866 0.72724536 0.04008632 0.00000000 0.00000000
|
|
12 0.11181250 0.04008632 -0.72724535 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.84981850 0.37081425
|
|
14 0.00000000 0.00000000 0.00000000 0.01196455 -1.77996254
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.03367083 1.03208515 0.05688933 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01196456 -1.77996254
|
|
18 -0.61329641 0.05688933 -1.03208514 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.66085759 -1.19747161
|
|
20 0.00000000 0.00000000 0.00000000 0.26613656 -1.37738013
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 -0.02014720 1.00143345 0.05519978 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26613655 -1.37738013
|
|
24 0.36697062 0.05519978 -1.00143345 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75214435 -0.87914497
|
|
26 0.00000000 0.00000000 0.00000000 4.02630791 -4.88186582
|
|
27 0.00000000 0.00000000 0.00000000 19.98607465 3.93869579
|
|
28 0.00000000 0.00000000 0.00000000 10.52211492 1.96855101
|
|
29 0.00000000 0.00000000 0.00000000 0.73465826 -0.16105001
|
|
30 -0.03791542 0.58174730 0.03206636 0.00000000 0.00000000
|
|
31 0.69060934 0.03206636 -0.58174731 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.24884690 0.10361061
|
|
33 0.02584358 -3.23399932 -0.17826053 0.00000000 0.00000000
|
|
34 -0.47072719 -0.17826053 3.23399931 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96044914 -0.69892834
|
|
36 -0.00613866 -0.72724536 -0.04008632 0.00000000 0.00000000
|
|
37 0.11181250 -0.04008632 0.72724535 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.84981850 -0.37081425
|
|
39 0.00000000 0.00000000 0.00000000 -0.01196455 -1.77996254
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.03367083 1.03208515 0.05688933 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01196456 -1.77996254
|
|
43 0.61329641 0.05688933 -1.03208514 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.66085759 -1.19747161
|
|
45 0.00000000 0.00000000 0.00000000 -0.26613656 -1.37738013
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 0.02014720 1.00143345 0.05519978 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26613655 -1.37738013
|
|
49 -0.36697062 0.05519978 -1.00143345 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75214435 -0.87914497
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63933982 -5.75460605 14.45837915
|
|
2 0.00000000 0.00000000 -18.54478811 0.11378508 9.69968803
|
|
3 0.00000000 0.00000000 -30.63102236 0.25525891 -4.19048073
|
|
4 0.00000000 0.00000000 0.36023666 -0.03255316 0.64429897
|
|
5 -1.12989924 0.06197010 0.00000000 0.00000000 0.00000000
|
|
6 -0.06197010 -1.12989924 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.37519094 -0.16882260 3.00979759
|
|
8 0.14307187 -0.00784687 0.00000000 0.00000000 0.00000000
|
|
9 0.00784687 0.14307186 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.04999969 1.05876574 6.06009565
|
|
11 0.47949076 -0.02629800 0.00000000 0.00000000 0.00000000
|
|
12 0.02629800 0.47949076 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.86758870 0.00719278 -0.22122361
|
|
14 0.00000000 0.00000000 1.77220163 -0.42783654 0.83181509
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 -1.27971293 0.07018673 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77220165 -0.42783654 0.83181509
|
|
18 -0.07018673 -1.27971294 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.65937980 1.26253738 3.59580978
|
|
20 0.00000000 0.00000000 3.22636021 -0.15679238 0.99456703
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.32022086 -0.01756273 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.22636020 -0.15679238 0.99456703
|
|
24 0.01756273 0.32022086 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35407404 0.12428991 1.83969364
|
|
26 0.00000000 0.00000000 -2.63933982 -5.75460605 -14.45837915
|
|
27 0.00000000 0.00000000 18.54478811 0.11378508 -9.69968803
|
|
28 0.00000000 0.00000000 30.63102236 0.25525891 4.19048073
|
|
29 0.00000000 0.00000000 -0.36023666 -0.03255316 -0.64429897
|
|
30 1.12989924 -0.06197010 0.00000000 0.00000000 0.00000000
|
|
31 0.06197010 1.12989924 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.37519094 0.16882260 3.00979759
|
|
33 -0.14307187 0.00784687 0.00000000 0.00000000 0.00000000
|
|
34 -0.00784687 -0.14307186 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.04999969 -1.05876574 6.06009565
|
|
36 -0.47949076 0.02629800 0.00000000 0.00000000 0.00000000
|
|
37 -0.02629800 -0.47949076 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.86758870 -0.00719278 -0.22122361
|
|
39 0.00000000 0.00000000 -1.77220163 -0.42783654 -0.83181509
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.27971293 0.07018673 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77220165 -0.42783654 -0.83181509
|
|
43 -0.07018673 -1.27971294 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.65937980 1.26253738 -3.59580978
|
|
45 0.00000000 0.00000000 -3.22636021 -0.15679238 -0.99456703
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 0.32022086 -0.01756273 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.22636020 -0.15679238 -0.99456703
|
|
49 0.01756273 0.32022086 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35407404 0.12428991 -1.83969364
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.39109204
|
|
2 -0.00391077
|
|
3 0.00757506
|
|
4 0.08192721
|
|
5 0.09612168
|
|
6 0.09612169
|
|
7 0.18919493
|
|
8 0.22232926
|
|
9 0.22232927
|
|
10 0.24081550
|
|
11 0.30648432
|
|
12 0.41538140
|
|
13 0.61789835
|
|
14 0.61789836
|
|
15 0.67150400
|
|
16 0.70601017
|
|
17 0.70601018
|
|
18 0.73467410
|
|
19 0.73467411
|
|
20 0.81348583
|
|
21 0.88605780
|
|
22 0.89815379
|
|
23 0.89815387
|
|
24 0.90973406
|
|
25 0.90973407
|
|
26 1.07575736
|
|
27 1.57391953
|
|
28 1.69736498
|
|
29 1.69736500
|
|
30 2.08802314
|
|
31 2.58547625
|
|
32 2.74983986
|
|
33 3.22016877
|
|
34 3.22016879
|
|
35 3.24347720
|
|
36 3.24347835
|
|
37 3.87983112
|
|
38 4.03881238
|
|
39 4.03881444
|
|
40 4.04862762
|
|
41 4.04862766
|
|
42 4.13311784
|
|
43 4.13311787
|
|
44 4.77473560
|
|
45 5.15583007
|
|
46 5.35963841
|
|
47 5.35963844
|
|
48 5.36603735
|
|
49 5.60220319
|
|
50 9.50734683
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.1176020221 au
|
|
GIC Ensemble energy: -1.1008412126 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1183764298 au
|
|
Kinetic energy state 2: 0.2870919522 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6179953022 au
|
|
Potential energy state 2: -1.0694784075 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3055276286 au
|
|
Hartree energy state 2: 0.3653914519 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5623898430 au
|
|
Exchange energy state 2: 0.0233417557 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0943356647 au
|
|
Correlation energy state 2: -0.0295705184 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: -1.1365310372 au
|
|
Individual energy state 2: 0.2910619482 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.4275929854 au
|
|
|
|
x energy contribution : 0.5857315987 au
|
|
c energy contribution : 0.0647651462 au
|
|
xc energy contribution : 0.6504967450 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 38.8467838044 eV
|
|
|
|
x energy contribution : 15.9385686367 eV
|
|
c energy contribution : 1.7623493950 eV
|
|
xc energy contribution : 17.7009180317 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 = 41.449 seconds
|
|
|