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 0.82500000
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2 0.17500000
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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 0.000819 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 0.017390 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.009 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 | 4.3093116530 | -0.8122512242 | -0.0899711057 | 0.097748 | 2.000009 |
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| 2 | -0.9814857406 | -0.4503404607 | -0.0714996304 | 0.093299 | 2.000000 |
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| 3 | -1.0015944827 | -0.4862747572 | -0.0741252839 | 0.043906 | 2.000001 |
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| 4 | -1.0073169803 | -0.5184927075 | -0.0763929417 | 0.000511 | 2.000001 |
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| 5 | -1.0073172733 | -0.5184769685 | -0.0763938659 | 0.000153 | 2.000001 |
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| 6 | -1.0073173316 | -0.5183638847 | -0.0763852276 | 0.000009 | 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: -2.2371114210 au
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Kinetic energy: 1.0408201175 au
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Potential energy: -3.2779315385 au
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-------------------------------------------------
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Two-electron energy: 0.5155083751 au
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Coulomb energy: 1.1102574874 au
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Exchange energy: -0.5183638847 au
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Correlation energy: -0.0763852276 au
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-------------------------------------------------
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Electronic energy: -1.7216030459 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0073173316 au
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-------------------------------------------------
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KS HOMO energy: -12.894057 eV
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KS LUMO energy: -1.020192 eV
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KS HOMO-LUMO gap: 11.873865 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 -0.73317309 -0.31268013 0.21376493 0.41318814 0.00000000
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2 -0.14395471 -0.05838745 0.21267920 6.07185391 0.00000000
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3 -0.00771639 -2.81937854 -0.62846871 -4.47681089 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.01394046
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02468689
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6 -0.02325487 0.02675765 0.01498430 -0.05229710 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.24772816
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.43869694
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9 0.00945379 0.17999739 0.02351235 1.08620822 0.00000000
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10 -0.73316709 0.31272517 0.21365670 -0.41321012 0.00000000
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11 -0.14387914 0.05845265 0.21299265 -6.07185881 0.00000000
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12 -0.00771702 2.81921703 -0.62894248 4.47684697 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.01394122
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.02468823
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15 0.02325454 0.02675445 -0.01498991 -0.05229677 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.24770976
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.43866435
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18 -0.00947420 0.18000187 -0.02367153 1.08621386 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37570020 0.00000000 0.00000000 0.57087072
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2 0.00000000 -0.90220792 0.00000000 0.00000000 -29.59651526
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3 0.00000000 0.46610464 0.00000000 0.00000000 3.00272351
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4 0.02468689 0.00000000 -0.01232158 -0.00079778 0.00000000
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5 -0.01394046 0.00000000 0.00079778 -0.01232158 0.00000000
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6 0.00000000 0.01190323 0.00000000 0.00000000 0.01737073
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7 0.43869694 0.00000000 1.97327738 0.12776272 0.00000000
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8 -0.24772816 0.00000000 -0.12776272 1.97327738 0.00000000
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9 0.00000000 1.19846098 0.00000000 0.00000000 -7.41473684
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10 0.00000000 0.37569423 0.00000000 0.00000000 -0.57085364
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11 0.00000000 -0.90194480 0.00000000 0.00000000 29.59650958
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12 0.00000000 0.46613406 0.00000000 0.00000000 -3.00271270
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13 0.02468823 0.00000000 0.01231890 0.00079761 0.00000000
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14 -0.01394122 0.00000000 -0.00079761 0.01231890 0.00000000
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15 0.00000000 -0.01190353 0.00000000 0.00000000 0.01737100
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16 0.43866435 0.00000000 -1.97328562 -0.12776325 0.00000000
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17 -0.24770976 0.00000000 0.12776325 -1.97328562 0.00000000
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18 0.00000000 -1.19852682 0.00000000 0.00000000 -7.41470526
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11 12 13 14 15
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1 -1.33846656 1.59092957 0.00000000 0.00000000 0.70396508
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2 0.62487672 25.39441901 0.00000000 0.00000000 -0.41945344
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3 -0.21116772 -0.75528152 0.00000000 0.00000000 0.14757916
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4 0.00000000 0.00000000 -0.13908832 -0.65448057 0.00000000
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5 0.00000000 0.00000000 -0.65448057 0.13908832 0.00000000
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6 -0.01604692 -0.44337794 0.00000000 0.00000000 -0.76326703
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7 0.00000000 0.00000000 0.06686744 0.31464499 0.00000000
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8 0.00000000 0.00000000 0.31464499 -0.06686744 0.00000000
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9 1.00350243 7.17918703 0.00000000 0.00000000 0.47702570
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10 -1.33846753 -1.59093515 0.00000000 0.00000000 0.70396226
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11 0.62553712 -25.39441519 0.00000000 0.00000000 -0.41944632
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12 -0.21125258 0.75527678 0.00000000 0.00000000 0.14758234
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13 0.00000000 0.00000000 -0.13908774 -0.65447785 0.00000000
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14 0.00000000 0.00000000 -0.65447785 0.13908774 0.00000000
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15 0.01604791 -0.44337749 0.00000000 0.00000000 0.76326882
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16 0.00000000 0.00000000 0.06686834 0.31464923 0.00000000
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17 0.00000000 0.00000000 0.31464923 -0.06686834 0.00000000
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18 -1.00366998 7.17918343 0.00000000 0.00000000 -0.47702858
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16 17 18
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1 0.00000000 0.00000000 -4.41060688
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2 0.00000000 0.00000000 8.15148827
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3 0.00000000 0.00000000 -0.45539747
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4 -1.06761665 0.05893486 0.00000000
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5 0.05893486 1.06761665 0.00000000
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6 0.00000000 0.00000000 -2.16518144
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7 0.77630400 -0.04285374 0.00000000
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8 -0.04285374 -0.77630400 0.00000000
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9 0.00000000 0.00000000 2.21258425
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10 0.00000000 0.00000000 4.41060873
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11 0.00000000 0.00000000 -8.15148864
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12 0.00000000 0.00000000 0.45539725
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13 1.06761838 -0.05893496 0.00000000
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14 -0.05893496 -1.06761838 0.00000000
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15 0.00000000 0.00000000 -2.16518091
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16 -0.77630547 0.04285382 0.00000000
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17 0.04285382 0.77630547 0.00000000
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18 0.00000000 0.00000000 2.21258453
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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 -0.47384786
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2 -0.03749137
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3 -0.00906389
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4 0.06944710
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5 0.10605287
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6 0.10605287
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7 0.25451838
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8 0.30355038
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9 0.30355038
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10 0.38744571
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11 0.47461907
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12 0.91774749
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13 1.21808560
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14 1.21808560
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15 1.66305707
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16 1.83724416
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17 1.83724416
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18 3.22006220
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0073173316 au
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GIC Ensemble energy: -0.9188389827 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: 1.1712266996 au
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Kinetic energy state 2: 0.4260462304 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: -3.6914800851 au
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Potential energy state 2: -1.3283455329 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: 1.3587918789 au
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Hartree energy state 2: 0.4445712775 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL EXCHANGE ENERGIES
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-------------------------------------------------
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Exchange energy state 1: -0.6104513191 au
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Exchange energy state 2: -0.0842374084 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL CORRELATION ENERGIES
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-------------------------------------------------
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Correlation energy state 1: -0.0836758462 au
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Correlation energy state 2: -0.0424005250 au
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-------------------------------------------------
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-------------------------------------------------
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ENSEMBLE DERIVATIVE CONTRIBUTIONS
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-------------------------------------------------
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x ensemble derivative state 1: 0.0272419921 au
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c ensemble derivative state 1: -0.0013635125 au
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xc ensemble derivative state 1: 0.0258784796 au
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x ensemble derivative state 2: -0.1284265342 au
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c ensemble derivative state 2: 0.0064279873 au
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xc ensemble derivative state 2: -0.1219985469 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL AND EXCITATION ENERGIES
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-------------------------------------------------
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Individual energy state 1: -1.1154244780 au
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Individual energy state 2: 0.0079212090 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.1233456869 au
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x energy contribution : 0.5262139107 au
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c energy contribution : 0.0412753212 au
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xc energy contribution : 0.5674892319 au
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x ensemble derivative : -0.1556685263 au
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c ensemble derivative : 0.0077914998 au
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xc ensemble derivative : -0.1478770265 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 30.5677931209 eV
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x energy contribution : 14.3190098536 eV
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c energy contribution : 1.1231586980 eV
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xc energy contribution : 15.4421685516 eV
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x ensemble derivative : -4.2359563609 eV
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c ensemble derivative : 0.2120175081 eV
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xc ensemble derivative : -4.0239388528 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.788 seconds
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