422 lines
21 KiB
Plaintext
422 lines
21 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 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Number of shells 10
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------------------
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------------------
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Number of basis functions 18
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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 0.75000000
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2 0.25000000
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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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1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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55 significant shell pairs computed in 0.001164 seconds
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1
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2
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3
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6
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9
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10
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11
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12
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15
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Computed ERIs in 0.035797 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.016 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 = 74
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Number of angular points = 194
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Total number of points = 14356
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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: RMFL20 *
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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 | 3.8679545806 | -0.7573508307 | -0.0808300490 | 0.092415 | 2.000008 |
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| 2 | -0.9287952106 | -0.4465167502 | -0.0663214169 | 0.074125 | 2.000000 |
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| 3 | -0.9455517314 | -0.4887886476 | -0.0692403790 | 0.021180 | 2.000001 |
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| 4 | -0.9470922604 | -0.5049859424 | -0.0702553285 | 0.000163 | 2.000001 |
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| 5 | -0.9470925294 | -0.5051549792 | -0.0702670134 | 0.000105 | 2.000001 |
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| 6 | -0.9470925653 | -0.5050601952 | -0.0702598883 | 0.000008 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.1357141574 au
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Kinetic energy: 1.0320470113 au
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Potential energy: -3.1677611688 au
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-------------------------------------------------
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Two-electron energy: 0.4743358779 au
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Coulomb energy: 1.0496559615 au
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Exchange energy: -0.5050601952 au
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Correlation energy: -0.0702598883 au
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-------------------------------------------------
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Electronic energy: -1.6613782795 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9470925653 au
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-------------------------------------------------
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KS HOMO energy: -13.874487 eV
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KS LUMO energy: -1.362690 eV
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KS HOMO-LUMO gap: 12.511798 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 0.74942787 -0.36022776 0.22212277 0.41460336 0.00000000
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2 0.13396471 -0.36041739 0.18943872 5.60018930 0.00000000
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3 0.00614003 -2.48538560 -0.61821377 -4.62544592 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03178072
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00965774
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6 0.02568986 0.03114136 0.01577185 -0.05089383 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47977511
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.14579731
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9 -0.01002113 0.13412541 0.03839767 0.99051497 0.00000000
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10 0.74942787 0.36022776 0.22212277 -0.41460336 0.00000000
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11 0.13396471 0.36041739 0.18943872 -5.60018930 0.00000000
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12 0.00614003 2.48538560 -0.61821377 4.62544592 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03178072
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00965774
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15 -0.02568986 0.03114136 -0.01577185 -0.05089383 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.47977511
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.14579731
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18 0.01002113 0.13412541 -0.03839767 0.99051497 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38036001 0.00000000 0.00000000 0.58897452
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2 0.00000000 -0.91368663 0.00000000 0.00000000 -29.31952980
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3 0.00000000 0.48025480 0.00000000 0.00000000 3.06480987
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4 0.00965774 0.00000000 -0.00856153 -0.00484708 0.00000000
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5 0.03178072 0.00000000 0.00484708 -0.00856153 0.00000000
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6 0.00000000 0.01482057 0.00000000 0.00000000 0.01380099
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7 0.14579731 0.00000000 1.71918537 0.97331168 0.00000000
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8 0.47977511 0.00000000 -0.97331168 1.71918537 0.00000000
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9 0.00000000 1.18233243 0.00000000 0.00000000 -7.32136012
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10 0.00000000 0.38036001 0.00000000 0.00000000 -0.58897452
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11 0.00000000 -0.91368663 0.00000000 0.00000000 29.31952980
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12 0.00000000 0.48025480 0.00000000 0.00000000 -3.06480987
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13 0.00965774 0.00000000 0.00856153 0.00484708 0.00000000
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14 0.03178072 0.00000000 -0.00484708 0.00856153 0.00000000
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15 0.00000000 -0.01482057 0.00000000 0.00000000 0.01380099
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16 0.14579731 0.00000000 -1.71918537 -0.97331168 0.00000000
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17 0.47977511 0.00000000 0.97331168 -1.71918537 0.00000000
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18 0.00000000 -1.18233243 0.00000000 0.00000000 -7.32136012
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11 12 13 14 15
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1 -1.32342245 -1.59485701 0.00000000 0.00000000 0.71015251
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2 0.61502962 -25.79296694 0.00000000 0.00000000 -0.42385919
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3 -0.20926548 0.78103917 0.00000000 0.00000000 0.14941440
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4 0.00000000 0.00000000 -0.00345575 -0.66886255 0.00000000
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5 0.00000000 0.00000000 -0.66886255 0.00345575 0.00000000
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6 -0.01693906 0.43443403 0.00000000 0.00000000 -0.76310368
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7 0.00000000 0.00000000 0.00168082 0.32532396 0.00000000
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8 0.00000000 0.00000000 0.32532396 -0.00168082 0.00000000
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9 1.02066999 -7.28210466 0.00000000 0.00000000 0.48012699
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10 -1.32342245 1.59485701 0.00000000 0.00000000 0.71015251
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11 0.61502962 25.79296694 0.00000000 0.00000000 -0.42385919
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12 -0.20926548 -0.78103917 0.00000000 0.00000000 0.14941440
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13 0.00000000 0.00000000 -0.00345575 -0.66886255 0.00000000
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14 0.00000000 0.00000000 -0.66886255 0.00345575 0.00000000
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15 0.01693906 0.43443403 0.00000000 0.00000000 0.76310368
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16 0.00000000 0.00000000 0.00168082 0.32532396 0.00000000
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17 0.00000000 0.00000000 0.32532396 -0.00168082 0.00000000
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18 -1.02066999 -7.28210466 0.00000000 0.00000000 -0.48012699
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16 17 18
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1 0.00000000 0.00000000 -4.40304523
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2 0.00000000 0.00000000 8.23064955
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3 0.00000000 0.00000000 -0.45783558
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4 -1.06597909 0.08381343 0.00000000
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5 0.08381343 1.06597909 0.00000000
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6 0.00000000 0.00000000 -2.16699390
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7 0.77971558 -0.06130574 0.00000000
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8 -0.06130574 -0.77971558 0.00000000
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9 0.00000000 0.00000000 2.23519595
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10 0.00000000 0.00000000 4.40304523
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11 0.00000000 0.00000000 -8.23064955
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12 0.00000000 0.00000000 0.45783558
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13 1.06597909 -0.08381343 0.00000000
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14 -0.08381343 -1.06597909 0.00000000
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15 0.00000000 0.00000000 -2.16699390
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16 -0.77971558 0.06130574 0.00000000
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17 0.06130574 0.77971558 0.00000000
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18 0.00000000 0.00000000 2.23519595
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---------------------------------------
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Kohn-Sham orbital energies
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---------------------------------------
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1
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1 -0.50987800
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2 -0.05007792
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3 -0.01592173
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4 0.05844864
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5 0.09165281
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6 0.09165281
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7 0.24071517
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8 0.29074454
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9 0.29074454
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10 0.37325359
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11 0.45683880
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12 0.89293220
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13 1.18714942
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14 1.18714942
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15 1.63166318
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16 1.80865313
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17 1.80865313
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18 3.18642390
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.9470925653 au
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GIC Ensemble energy: -0.8395356255 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL KINETIC ENERGIES
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-------------------------------------------------
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Kinetic energy state 1: 1.2072742378 au
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Kinetic energy state 2: 0.5063653320 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL POTENTIAL ENERGIES
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-------------------------------------------------
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Potential energy state 1: -3.7361681733 au
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Potential energy state 2: -1.4625401553 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL HARTREE ENERGIES
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-------------------------------------------------
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||
|
|
Hartree energy state 1: 1.3810430181 au
|
||
|
|
Hartree energy state 2: 0.4861230792 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Exchange energy state 1: -0.6288097432 au
|
||
|
|
Exchange energy state 2: -0.1338115513 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Correlation energy state 1: -0.0788107455 au
|
||
|
|
Correlation energy state 2: -0.0450078451 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
x ensemble derivative state 1: 0.0370831074 au
|
||
|
|
c ensemble derivative state 1: -0.0018585687 au
|
||
|
|
xc ensemble derivative state 1: 0.0352245388 au
|
||
|
|
|
||
|
|
x ensemble derivative state 2: -0.1112493223 au
|
||
|
|
c ensemble derivative state 2: 0.0055757060 au
|
||
|
|
xc ensemble derivative state 2: -0.1056736163 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Individual energy state 1: -1.1059611531 au
|
||
|
|
Individual energy state 2: -0.0402590425 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 1.0657021107 au
|
||
|
|
|
||
|
|
x energy contribution : 0.4949981919 au
|
||
|
|
c energy contribution : 0.0338029004 au
|
||
|
|
xc energy contribution : 0.5288010923 au
|
||
|
|
|
||
|
|
x ensemble derivative : -0.1483324297 au
|
||
|
|
c ensemble derivative : 0.0074342747 au
|
||
|
|
xc ensemble derivative : -0.1408981550 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 28.9992315157 eV
|
||
|
|
|
||
|
|
x energy contribution : 13.4695868795 eV
|
||
|
|
c energy contribution : 0.9198237709 eV
|
||
|
|
xc energy contribution : 14.3894106504 eV
|
||
|
|
|
||
|
|
x ensemble derivative : -4.0363310039 eV
|
||
|
|
c ensemble derivative : 0.2022969182 eV
|
||
|
|
xc ensemble derivative : -3.8340340857 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Total CPU time for GOC-RKS = 7.939 seconds
|
||
|
|
|