2595 lines
185 KiB
Plaintext
2595 lines
185 KiB
Plaintext
206 significant shell pairs computed in 0.000113 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.635666 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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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 6.9919866642
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------------------
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Nuclear repulsion energy = 0.1430208677
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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 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.750 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.7829765239 | -0.3887280840 | 1.000000 |
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| 2 | -0.8687038009 | -0.4178426828 | 0.094974 |
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| 3 | -0.9700604520 | -0.5408405166 | 0.064227 |
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| 4 | -0.9963321432 | -0.5957732194 | 0.020111 |
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| 5 | -0.9994808358 | -0.6138360277 | 0.007061 |
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| 6 | -0.9998506211 | -0.6205661720 | 0.002864 |
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| 7 | -0.9998987647 | -0.6232019065 | 0.001149 |
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| 8 | -0.9999055652 | -0.6242447633 | 0.000458 |
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| 9 | -0.9999065720 | -0.6246576573 | 0.000182 |
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| 10 | -0.9999067247 | -0.6248209494 | 0.000072 |
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| 11 | -0.9999067481 | -0.6248854506 | 0.000029 |
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| 12 | -0.9999067517 | -0.6249109041 | 0.000011 |
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| 13 | -0.9999067523 | -0.6249209412 | 0.000004 |
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| 14 | -0.9999067524 | -0.6249248972 | 0.000002 |
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| 15 | -0.9999067524 | -0.6249264557 | 0.000001 |
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| 16 | -0.9999067524 | -0.6249270696 | 0.000000 |
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| 17 | -0.9999067524 | -0.6249273113 | 0.000000 |
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| 18 | -0.9999067524 | -0.6249274065 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.2859783404 au
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One-electron a energy: -0.6429891702 au
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One-electron b energy: -0.6429891702 au
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Kinetic energy: 0.9997092179 au
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Kinetic a energy: 0.4998546089 au
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Kinetic b energy: 0.4998546089 au
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Potential energy: -2.2856875583 au
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Potential a energy: -1.1428437791 au
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Potential b energy: -1.1428437791 au
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-------------------------------------------------
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Two-electron energy: 0.1430507202 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1430507202 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.7679781268 au
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Hartree aa energy: 0.3124637033 au
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Hartree ab energy: 0.1430507202 au
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Hartree bb energy: 0.3124637033 au
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Exchange energy: -0.6249274065 au
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Exchange a energy: -0.3124637033 au
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Exchange b energy: -0.3124637033 au
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-------------------------------------------------
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Electronic energy: -1.1429276201 au
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Nuclear repulsion: 0.1430208677 au
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UHF energy: -0.9999067524 au
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-------------------------------------------------
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UHF HOMO a energy: -13.604018 eV
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UHF LUMO a energy: 1.245603 eV
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UHF HOMOa-LUMOa gap: 14.849621 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.604018 eV
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UHF LUMO b energy: 1.245603 eV
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UHF HOMOb-LUMOb gap : 14.849621 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.235494
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<S**2> (exact) : 0.000000
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<S**2> : 0.999358
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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0.000000 0.000000 0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 -0.00381191 0.72227296 0.12123568 0.03242189 0.00000000
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2 0.00014423 0.02077129 -0.01849362 -0.35202978 0.00000000
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3 0.00286997 -0.77924916 0.11389468 2.89652622 0.00000000
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4 -0.00074010 0.87066058 0.02371360 -1.77085422 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.03677113
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02511728
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7 0.00014071 0.00084572 -0.07246532 -0.00052361 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.13389823
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.09146194
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10 -0.00067137 -0.00306216 0.26333983 0.00197503 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.06391954
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04366155
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13 0.00013679 0.00160643 -0.13184629 0.00877549 0.00000000
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14 -0.00002580 0.00889261 -0.00142132 -0.02461077 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 -0.00010405
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17 -0.00002580 0.00889261 -0.00142132 -0.02461077 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007107
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19 -0.00007030 0.00887453 -0.00066327 -0.02458200 0.00000000
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|
20 -0.00034054 0.07896300 -0.01239346 -0.31605129 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 0.00042286
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23 -0.00034054 0.07896300 -0.01239346 -0.31605129 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028884
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|
25 -0.00022014 0.07905781 -0.01655536 -0.31584314 0.00000000
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|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.05403966
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.01650795
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|
28 0.00009943 0.00054664 -0.04732436 -0.00059362 0.00000000
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|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.02416727
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|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.02419177
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.03691290
|
|
33 0.00009943 0.00054664 -0.04732436 -0.00059362 0.00000000
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|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01652468
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|
35 0.00023243 0.00122558 -0.10590990 -0.00136334 0.00000000
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36 -1.01079736 -0.04104043 -0.05900065 0.06262774 0.00000000
|
|
37 0.00496157 0.00678644 -0.23301851 0.05984044 0.00000000
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|
38 0.00759519 -0.10651317 2.52102073 -0.55511180 0.00000000
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39 0.00270841 0.07138197 -1.96150635 0.44081568 0.00000000
|
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.60319243
|
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.41202298
|
|
42 -0.00001799 -0.02036727 -0.00176191 0.18320582 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.17739690
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 1.48731566
|
|
45 0.00006614 0.07275996 0.00630979 -0.66083592 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 1.23523171
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.84375038
|
|
48 -0.00001041 -0.04017860 -0.00374409 0.36398109 0.00000000
|
|
49 -0.00072032 0.00126040 -0.02319341 0.00425494 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000498
|
|
52 -0.00072032 0.00126040 -0.02319341 0.00425494 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000340
|
|
54 -0.00072026 0.00101965 -0.02318683 0.00532923 0.00000000
|
|
55 -0.00094158 0.01089059 -0.26665970 0.06106314 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001998
|
|
58 -0.00094158 0.01089059 -0.26665970 0.06106314 0.00000000
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|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00001364
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60 -0.00094299 0.01250566 -0.26663719 0.05504638 0.00000000
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|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.87783257
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.26815891
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63 -0.00001247 -0.01323428 -0.00114658 0.11928818 0.00000000
|
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.39257866
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|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.39258001
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.59962156
|
|
68 -0.00001247 -0.01323428 -0.00114658 0.11928818 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.26815984
|
|
70 -0.00002767 -0.02963285 -0.00255885 0.26691006 0.00000000
|
|
6 7 8 9 10
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1 0.00000000 -0.01769119 0.00000000 0.00000000 0.04882035
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2 0.00000000 0.09281911 0.00000000 0.00000000 -0.04616210
|
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3 0.00000000 -0.82614622 0.00000000 0.00000000 0.37101219
|
|
4 0.00000000 0.60092380 0.00000000 0.00000000 -0.35265696
|
|
5 -0.02511728 0.00000000 0.29778435 -0.73655292 0.00000000
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|
6 -0.03677113 0.00000000 0.73655292 0.29778435 0.00000000
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|
7 0.00000000 -0.39687034 0.00000000 0.00000000 -0.67426248
|
|
8 0.09146194 0.00000000 -1.08461771 2.68274120 0.00000000
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|
9 0.13389823 0.00000000 -2.68274120 -1.08461771 0.00000000
|
|
10 0.00000000 1.44546775 0.00000000 0.00000000 2.45579150
|
|
11 -0.04366155 0.00000000 0.58045461 -1.43572199 0.00000000
|
|
12 -0.06391954 0.00000000 1.43572199 0.58045461 0.00000000
|
|
13 0.00000000 -0.69825487 0.00000000 0.00000000 -1.37310042
|
|
14 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00007107 0.00000000 0.00000218 -0.00000540 0.00000000
|
|
17 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
|
18 0.00010405 0.00000000 0.00000540 0.00000218 0.00000000
|
|
19 0.00000000 0.00759407 0.00000000 0.00000000 -0.00278830
|
|
20 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00028884 0.00000000 -0.00000939 0.00002324 0.00000000
|
|
23 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
|
24 -0.00042286 0.00000000 -0.00002324 -0.00000939 0.00000000
|
|
25 0.00000000 0.08017109 0.00000000 0.00000000 -0.02799148
|
|
26 -0.03691290 0.00000000 0.43438095 -1.07441696 0.00000000
|
|
27 -0.02416727 0.00000000 0.48049387 0.19426107 0.00000000
|
|
28 0.00000000 -0.26049651 0.00000000 0.00000000 -0.43868555
|
|
29 -0.01650795 0.00000000 0.19426107 -0.48049387 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.01652468 0.00000000 0.19426067 -0.48049289 0.00000000
|
|
32 -0.05403966 0.00000000 1.07441696 0.43438095 0.00000000
|
|
33 0.00000000 -0.26049651 0.00000000 0.00000000 -0.43868555
|
|
34 -0.02419177 0.00000000 0.48049289 0.19426067 0.00000000
|
|
35 0.00000000 -0.58282373 0.00000000 0.00000000 -0.98066396
|
|
36 0.00000000 -0.00971032 0.00000000 0.00000000 -0.09985060
|
|
37 0.00000000 -0.00617287 0.00000000 0.00000000 0.01300348
|
|
38 0.00000000 -0.02836572 0.00000000 0.00000000 -0.24918325
|
|
39 0.00000000 0.02705685 0.00000000 0.00000000 0.40153368
|
|
40 -0.41202298 0.00000000 -0.01054432 0.02608079 0.00000000
|
|
41 -0.60319243 0.00000000 -0.02608079 -0.01054432 0.00000000
|
|
42 0.00000000 0.65534064 0.00000000 0.00000000 -0.24103555
|
|
43 1.48731566 0.00000000 0.03793707 -0.09383522 0.00000000
|
|
44 2.17739690 0.00000000 0.09383522 0.03793707 0.00000000
|
|
45 0.00000000 -2.36668870 0.00000000 0.00000000 0.86626331
|
|
46 -0.84375038 0.00000000 -0.02582656 0.06388054 0.00000000
|
|
47 -1.23523171 0.00000000 -0.06388054 -0.02582656 0.00000000
|
|
48 0.00000000 1.31586319 0.00000000 0.00000000 -0.60691314
|
|
49 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00000340 0.00000000 0.00005184 -0.00012821 0.00000000
|
|
52 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
|
|
53 -0.00000498 0.00000000 0.00012821 0.00005184 0.00000000
|
|
54 0.00000000 0.00083831 0.00000000 0.00000000 0.00249789
|
|
55 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00001364 0.00000000 -0.00021993 0.00054398 0.00000000
|
|
58 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
|
|
59 0.00001998 0.00000000 -0.00054398 -0.00021993 0.00000000
|
|
60 0.00000000 0.00276427 0.00000000 0.00000000 0.00712090
|
|
61 -0.59962156 0.00000000 -0.01513800 0.03744299 0.00000000
|
|
62 -0.39257866 0.00000000 -0.01674501 -0.00676992 0.00000000
|
|
63 0.00000000 0.42712123 0.00000000 0.00000000 -0.15465318
|
|
64 -0.26815891 0.00000000 -0.00676992 0.01674501 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.26815984 0.00000000 -0.00675766 0.01671470 0.00000000
|
|
67 -0.87783257 0.00000000 -0.03744299 -0.01513800 0.00000000
|
|
68 0.00000000 0.42712123 0.00000000 0.00000000 -0.15465318
|
|
69 -0.39258001 0.00000000 -0.01671470 -0.00675766 0.00000000
|
|
70 0.00000000 0.95513950 0.00000000 0.00000000 -0.34533831
|
|
11 12 13 14 15
|
|
1 -0.07825144 -2.99391220 -0.11575906 0.00000000 0.00000000
|
|
2 -0.05737381 -1.29160744 -0.08722093 0.00000000 0.00000000
|
|
3 0.28603156 6.71412574 0.41247796 0.00000000 0.00000000
|
|
4 -0.15756950 -0.60900320 -0.14698618 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.15571697 0.05767804
|
|
6 0.00000000 0.00000000 0.00000000 -0.05767804 0.15571697
|
|
7 -0.02751178 0.01700832 1.12151114 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.58604281 -0.21707203
|
|
9 0.00000000 0.00000000 0.00000000 0.21707203 -0.58604281
|
|
10 0.09724051 -0.06309920 -4.21839207 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.10284526 0.03809420
|
|
12 0.00000000 0.00000000 0.00000000 -0.03809420 0.10284526
|
|
13 -0.12632493 -0.00513932 0.72988407 0.00000000 0.00000000
|
|
14 0.00008797 -0.06287077 -0.00020854 0.00000000 0.00000000
|
|
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31 32 33 34 35
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|
18 0.00000000 0.00000000 -0.00044202 0.00019226 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01074603
|
|
20 0.00000035 -0.00000717 0.00000000 0.00000000 -0.00733402
|
|
21 -0.00000828 -0.00000040 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00009109 0.00020943 0.00000000
|
|
23 -0.00000035 0.00000717 0.00000000 0.00000000 -0.00733402
|
|
24 0.00000000 0.00000000 0.00020943 -0.00009109 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00266150
|
|
26 0.00000000 0.00000000 -0.00040461 -0.00093022 0.00000000
|
|
27 0.00000000 0.00000000 -0.00041601 0.00018095 0.00000000
|
|
28 -0.00000000 0.00000003 0.00000000 0.00000000 -0.00543555
|
|
29 0.00000000 0.00000000 -0.00018095 -0.00041601 0.00000000
|
|
30 0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00018117 -0.00041652 0.00000000
|
|
32 0.00000000 0.00000000 -0.00093022 0.00040461 0.00000000
|
|
33 0.00000000 -0.00000003 0.00000000 0.00000000 -0.00543555
|
|
34 0.00000000 0.00000000 -0.00041652 0.00018117 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01227212
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02994923
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01476531
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00381542
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.01681039
|
|
40 0.00000000 0.00000000 -0.00000032 -0.00000072 0.00000000
|
|
41 0.00000000 0.00000000 -0.00000072 0.00000032 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00808220
|
|
43 0.00000000 0.00000000 0.00000412 0.00000948 0.00000000
|
|
44 0.00000000 0.00000000 0.00000948 -0.00000412 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.02093002
|
|
46 0.00000000 0.00000000 0.00000083 0.00000192 0.00000000
|
|
47 0.00000000 0.00000000 0.00000192 -0.00000083 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00588104
|
|
49 -0.05142652 1.05859962 -0.00000000 0.00000000 0.61149609
|
|
50 1.22236555 0.05938223 0.00000000 0.00000000 0.00000000
|
|
51 -0.00000000 -0.00000000 0.48813537 1.12224204 0.00000000
|
|
52 0.05142652 -1.05859962 0.00000000 -0.00000000 0.61149609
|
|
53 -0.00000000 0.00000000 1.12224204 -0.48813537 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22422801
|
|
55 0.02505610 -0.51577235 0.00000000 -0.00000000 -0.29764577
|
|
56 -0.59556261 -0.02893229 -0.00000000 -0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.23783004 -0.54678044 0.00000000
|
|
58 -0.02505610 0.51577235 -0.00000000 0.00000000 -0.29764577
|
|
59 0.00000000 -0.00000000 -0.54678044 0.23783004 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59754127
|
|
61 0.00000000 0.00000000 -0.00000276 -0.00000635 0.00000000
|
|
62 0.00000000 0.00000000 -0.00000284 0.00000124 0.00000000
|
|
63 0.00000007 -0.00000137 0.00000000 0.00000000 -0.00325035
|
|
64 0.00000000 0.00000000 -0.00000124 -0.00000284 0.00000000
|
|
65 -0.00000158 -0.00000008 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00000232 -0.00000534 0.00000000
|
|
67 0.00000000 0.00000000 -0.00000635 0.00000276 0.00000000
|
|
68 -0.00000007 0.00000137 0.00000000 0.00000000 -0.00325035
|
|
69 0.00000000 0.00000000 -0.00000534 0.00000232 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00767738
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03475497
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01705813
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00491228
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.01888241
|
|
5 0.00000000 0.00000000 -0.00000071 -0.00000134 0.00000000
|
|
6 0.00000000 0.00000000 -0.00000134 0.00000071 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00834270
|
|
8 0.00000000 0.00000000 0.00000647 0.00001220 0.00000000
|
|
9 0.00000000 0.00000000 0.00001220 -0.00000647 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.02150342
|
|
11 0.00000000 0.00000000 0.00000069 0.00000130 0.00000000
|
|
12 0.00000000 0.00000000 0.00000130 -0.00000069 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00599143
|
|
14 -0.20300034 1.03987110 0.00000000 -0.00000000 0.61120231
|
|
15 1.20073972 0.23440460 -0.00000000 -0.00000000 0.00000000
|
|
16 -0.00000000 -0.00000000 -0.57287770 -1.08098658 0.00000000
|
|
17 0.20300034 -1.03987110 -0.00000000 0.00000000 0.61120231
|
|
18 0.00000000 0.00000000 -1.08098658 0.57287770 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22390654
|
|
20 0.09845464 -0.50433480 -0.00000000 0.00000000 -0.29608145
|
|
21 -0.58235567 -0.11368563 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.27784416 0.52427562 0.00000000
|
|
23 -0.09845464 0.50433480 0.00000000 -0.00000000 -0.29608145
|
|
24 0.00000000 -0.00000000 0.52427562 -0.27784416 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59471561
|
|
26 0.00000000 0.00000000 -0.00000396 -0.00000747 0.00000000
|
|
27 0.00000000 0.00000000 -0.00000334 0.00000177 0.00000000
|
|
28 -0.00000029 0.00000148 0.00000000 0.00000000 0.00334647
|
|
29 0.00000000 0.00000000 -0.00000177 -0.00000334 0.00000000
|
|
30 0.00000171 0.00000033 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00000328 -0.00000619 0.00000000
|
|
32 0.00000000 0.00000000 -0.00000747 0.00000396 0.00000000
|
|
33 0.00000029 -0.00000148 0.00000000 0.00000000 0.00334647
|
|
34 0.00000000 0.00000000 -0.00000619 0.00000328 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00788268
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.23678363
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10919871
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.05980953
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.10265017
|
|
40 0.00000000 0.00000000 -0.00061694 -0.00116413 0.00000000
|
|
41 0.00000000 0.00000000 -0.00116413 0.00061694 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.01536623
|
|
43 0.00000000 0.00000000 0.00127618 0.00240808 0.00000000
|
|
44 0.00000000 0.00000000 0.00240808 -0.00127618 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.03297731
|
|
46 0.00000000 0.00000000 -0.00034727 -0.00065528 0.00000000
|
|
47 0.00000000 0.00000000 -0.00065528 0.00034727 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00902725
|
|
49 0.00000292 -0.00001498 0.00000000 0.00000000 -0.00402169
|
|
50 -0.00001730 -0.00000338 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00022715 -0.00042862 0.00000000
|
|
52 -0.00000292 0.00001498 0.00000000 0.00000000 -0.00402169
|
|
53 0.00000000 0.00000000 -0.00042862 0.00022715 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01726180
|
|
55 -0.00000146 0.00000750 0.00000000 0.00000000 0.00054487
|
|
56 0.00000866 0.00000169 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00011336 0.00021390 0.00000000
|
|
58 0.00000146 -0.00000750 0.00000000 0.00000000 0.00054487
|
|
59 0.00000000 0.00000000 0.00021390 -0.00011336 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01012151
|
|
61 0.00000000 0.00000000 -0.00039106 -0.00073791 0.00000000
|
|
62 0.00000000 0.00000000 -0.00033000 0.00017489 0.00000000
|
|
63 0.00000001 -0.00000005 0.00000000 0.00000000 0.00462289
|
|
64 0.00000000 0.00000000 -0.00017489 -0.00033000 0.00000000
|
|
65 -0.00000006 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00017530 -0.00033077 0.00000000
|
|
67 0.00000000 0.00000000 -0.00073791 0.00039106 0.00000000
|
|
68 -0.00000001 0.00000005 0.00000000 0.00000000 0.00462289
|
|
69 0.00000000 0.00000000 -0.00033077 0.00017530 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.01046169
|
|
61 62 63 64 65
|
|
1 0.39248413 7.40765761 -0.00000000 -0.00000000 -12.68339339
|
|
2 -0.10187361 -1.70224788 0.00000000 0.00000000 2.84419114
|
|
3 -0.23567107 -4.81802206 0.00000000 0.00000000 8.41311541
|
|
4 -0.13595315 -1.99857392 0.00000000 0.00000000 3.33479495
|
|
5 0.00000000 0.00000000 -0.06877795 0.02532289 0.00000000
|
|
6 0.00000000 0.00000000 0.02532289 0.06877795 0.00000000
|
|
7 0.07009155 0.39130559 0.00000000 0.00000000 0.44573337
|
|
8 0.00000000 0.00000000 0.47803852 -0.17600579 0.00000000
|
|
9 0.00000000 0.00000000 -0.17600579 -0.47803852 0.00000000
|
|
10 -0.61300051 -2.76024146 -0.00000000 -0.00000000 -3.08863509
|
|
11 0.00000000 0.00000000 -0.03325215 0.01224288 0.00000000
|
|
12 0.00000000 0.00000000 0.01224288 0.03325215 0.00000000
|
|
13 0.01497484 0.18788010 0.00000000 0.00000000 0.21457149
|
|
14 -0.01787968 -0.29192816 0.00000000 0.00000000 0.50585180
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00050764 0.00018691 0.00000000
|
|
17 -0.01787968 -0.29192816 0.00000000 0.00000000 0.50585180
|
|
18 0.00000000 0.00000000 0.00018691 0.00050764 0.00000000
|
|
19 0.00084521 -0.28705020 0.00000000 0.00000000 0.51040916
|
|
20 0.02940273 0.47078071 0.00000000 0.00000000 -0.82888099
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00040141 -0.00014779 0.00000000
|
|
23 0.02940273 0.47078071 0.00000000 0.00000000 -0.82888099
|
|
24 0.00000000 0.00000000 -0.00014779 -0.00040141 0.00000000
|
|
25 0.01244739 0.46700175 0.00000000 0.00000000 -0.83261322
|
|
26 0.00000000 0.00000000 -0.27068344 0.09966112 0.00000000
|
|
27 0.00000000 0.00000000 0.04456981 0.12105331 0.00000000
|
|
28 0.16452112 0.70122651 0.00000000 0.00000000 0.78190735
|
|
29 0.00000000 0.00000000 -0.12105331 0.04456981 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.12099264 0.04454747 0.00000000
|
|
32 0.00000000 0.00000000 0.09966112 0.27068344 0.00000000
|
|
33 0.16452112 0.70122651 0.00000000 0.00000000 0.78190735
|
|
34 0.00000000 0.00000000 0.04454747 0.12099264 0.00000000
|
|
35 0.36492037 1.56742922 0.00000000 0.00000000 1.74780932
|
|
36 14.82400188 -0.01957974 0.00000000 0.00000000 0.07921792
|
|
37 -3.35001568 0.00096514 0.00000000 0.00000000 -0.01028342
|
|
38 -9.80769335 0.02952654 0.00000000 0.00000000 -0.05729753
|
|
39 -3.91889448 -0.01401142 0.00000000 0.00000000 -0.00202689
|
|
40 0.00000000 0.00000000 -1.28850027 0.47440426 0.00000000
|
|
41 0.00000000 0.00000000 0.47440426 1.28850027 0.00000000
|
|
42 0.05736780 -1.07389935 0.00000000 0.00000000 -0.54892519
|
|
43 0.00000000 0.00000000 8.51018558 -3.13330806 -0.00000000
|
|
44 0.00000000 0.00000000 -3.13330806 -8.51018558 0.00000000
|
|
45 -0.40625986 7.19952357 0.00000000 0.00000000 3.54977459
|
|
46 0.00000000 0.00000000 -0.63002098 0.23196319 0.00000000
|
|
47 0.00000000 0.00000000 0.23196319 0.63002098 0.00000000
|
|
48 0.02657028 -0.51526865 0.00000000 0.00000000 -0.28412515
|
|
49 -0.58794504 -0.00240400 0.00000000 0.00000000 -0.00218667
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00002559 -0.00000942 0.00000000
|
|
52 -0.58794504 -0.00240400 0.00000000 0.00000000 -0.00218667
|
|
53 0.00000000 0.00000000 -0.00000942 -0.00002559 0.00000000
|
|
54 -0.58920230 0.00672718 0.00000000 0.00000000 -0.01618245
|
|
55 0.97145842 0.00005900 0.00000000 0.00000000 -0.00001404
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00002050 0.00000755 0.00000000
|
|
58 0.97145842 0.00005900 0.00000000 0.00000000 -0.00001404
|
|
59 0.00000000 0.00000000 0.00000755 0.00002050 0.00000000
|
|
60 0.97255220 -0.00818170 0.00000000 0.00000000 0.01322680
|
|
61 0.00000000 0.00000000 -4.77122399 1.75668491 0.00000000
|
|
62 0.00000000 0.00000000 0.78561337 2.13375623 -0.00000000
|
|
63 0.10350122 -1.81225769 0.00000000 0.00000000 -0.88351366
|
|
64 0.00000000 0.00000000 -2.13375623 0.78561337 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -2.13375316 0.78561224 0.00000000
|
|
67 0.00000000 0.00000000 1.75668491 4.77122399 -0.00000000
|
|
68 0.10350122 -1.81225769 0.00000000 0.00000000 -0.88351366
|
|
69 0.00000000 0.00000000 0.78561224 2.13375316 -0.00000000
|
|
70 0.23125203 -4.05090878 0.00000000 -0.00000000 -1.97797127
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 2.32457128 51.21818771 57.00481850
|
|
2 0.00000000 0.00000000 -0.47102360 -24.83306836 -27.61172136
|
|
3 0.00000000 0.00000000 -1.63301686 -30.16136953 -33.66596334
|
|
4 0.00000000 0.00000000 -0.56213551 -14.44832724 -15.95943231
|
|
5 0.26880594 1.32887030 0.00000000 0.00000000 0.00000000
|
|
6 1.32887030 -0.26880594 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 1.24663689 -0.05045867 0.08922876
|
|
8 -1.78786744 -8.83850970 0.00000000 0.00000000 0.00000000
|
|
9 -8.83850970 1.78786744 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -8.09210779 0.18592374 -0.33158700
|
|
11 0.13223426 0.65371389 0.00000000 0.00000000 0.00000000
|
|
12 0.65371389 -0.13223426 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.62341378 -0.05530375 0.08087897
|
|
14 0.00000000 0.00000000 -0.10074999 3.31724461 3.69498402
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00000696 -0.00003438 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.10074999 3.31724461 3.69498402
|
|
18 -0.00003438 0.00000696 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.11019017 3.32567504 3.68516985
|
|
20 0.00000000 0.00000000 0.16428487 3.09848333 3.44734021
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000553 0.00002731 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.16428487 3.09848333 3.44734021
|
|
24 0.00002731 -0.00000553 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.17243764 3.08333045 3.46463224
|
|
26 1.00291498 4.95801511 0.00000000 0.00000000 0.00000000
|
|
27 2.21729176 -0.44851721 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 2.01822925 -0.03444317 0.06414853
|
|
29 0.44851721 2.21729176 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.44851807 2.21729597 0.00000000 0.00000000 0.00000000
|
|
32 4.95801511 -1.00291498 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 2.01822925 -0.03444317 0.06414853
|
|
34 2.21729597 -0.44851807 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 4.51425049 -0.07949542 0.14624745
|
|
36 0.00000000 0.00000000 -1.40975647 56.84297710 -51.39400498
|
|
37 0.00000000 0.00000000 0.25384696 -27.55812564 24.89209992
|
|
38 0.00000000 0.00000000 1.06135990 -33.48450561 30.36201741
|
|
39 0.00000000 0.00000000 0.30216470 -16.02233663 14.37718771
|
|
40 -0.01742795 -0.08615692 0.00000000 0.00000000 0.00000000
|
|
41 -0.08615692 0.01742795 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.70957118 0.04093184 0.09396103
|
|
43 0.11088117 0.54815266 0.00000000 0.00000000 0.00000000
|
|
44 0.54815266 -0.11088117 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -4.40594943 -0.15052214 -0.34898528
|
|
46 -0.00864901 -0.04275729 0.00000000 0.00000000 0.00000000
|
|
47 -0.04275729 0.00864901 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.36064849 0.04661951 0.08616201
|
|
49 0.00000000 0.00000000 0.06442895 3.68207157 -3.33177041
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00010218 -0.00050513 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.06442895 3.68207157 -3.33177041
|
|
53 -0.00050513 0.00010218 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.07673184 3.68942996 -3.32114809
|
|
55 0.00000000 0.00000000 -0.10954142 3.43900075 -3.10824647
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00008237 0.00040722 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.10954142 3.43900075 -3.10824647
|
|
59 0.00040722 -0.00008237 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.12014991 3.42572852 -3.12700711
|
|
61 -0.06163933 -0.30472046 0.00000000 0.00000000 0.00000000
|
|
62 -0.13627513 0.02756594 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 1.08803607 0.02760195 0.06735433
|
|
64 -0.02756594 -0.13627513 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.02757868 -0.13633807 0.00000000 0.00000000 0.00000000
|
|
67 -0.30472046 0.06163933 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 1.08803607 0.02760195 0.06735433
|
|
69 -0.13633807 0.02757868 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 2.43467617 0.06389135 0.15365525
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 1.01079736 -0.04104043 0.05900065 0.06262774 0.00000000
|
|
2 -0.00496157 0.00678644 0.23301851 0.05984044 0.00000000
|
|
3 -0.00759519 -0.10651317 -2.52102073 -0.55511180 0.00000000
|
|
4 -0.00270841 0.07138197 1.96150635 0.44081568 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.11087287
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.72201887
|
|
7 -0.00001799 0.02036727 -0.00176191 -0.18320582 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.40022758
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 2.60633517
|
|
10 0.00006614 -0.07275996 0.00630979 0.66083592 0.00000000
|
|
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.00444669
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68 0.00009943 -0.00054664 -0.04732436 0.00059362 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02895744
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70 0.00023243 -0.00122558 -0.10590990 0.00136334 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.00971032 0.00000000 0.00000000 -0.09985060
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2 0.00000000 -0.00617287 0.00000000 0.00000000 0.01300348
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3 0.00000000 -0.02836572 0.00000000 0.00000000 -0.24918325
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4 0.00000000 0.02705685 0.00000000 0.00000000 0.40153368
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5 0.72201887 0.00000000 -0.02735317 -0.00657226 0.00000000
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6 0.11087287 0.00000000 -0.00657226 0.02735317 0.00000000
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8 -2.60633517 0.00000000 0.09841307 0.02364612 0.00000000
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9 -0.40022758 0.00000000 0.02364612 -0.09841307 0.00000000
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10 0.00000000 2.36668870 0.00000000 0.00000000 -0.86626331
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11 1.47856729 0.00000000 -0.06699702 -0.01609765 0.00000000
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12 0.22704808 0.00000000 -0.01609765 0.06699702 0.00000000
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13 0.00000000 -1.31586319 0.00000000 0.00000000 0.60691314
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14 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
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17 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
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18 -0.00000092 0.00000000 -0.00003231 0.00013447 0.00000000
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19 0.00000000 0.00083831 0.00000000 0.00000000 0.00249789
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20 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00002391 0.00000000 0.00057052 0.00013708 0.00000000
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23 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
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24 0.00000367 0.00000000 0.00013708 -0.00057052 0.00000000
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25 0.00000000 0.00276427 0.00000000 0.00000000 0.00712090
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26 1.05076199 0.00000000 -0.03926968 -0.00943549 0.00000000
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27 0.07215993 0.00000000 -0.00421968 0.01756193 0.00000000
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28 0.00000000 -0.42712123 0.00000000 0.00000000 0.15465318
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29 0.46991505 0.00000000 -0.01756193 -0.00421968 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.46991666 0.00000000 -0.01753014 -0.00421204 0.00000000
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32 0.16135451 0.00000000 -0.00943549 0.03926968 0.00000000
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33 0.00000000 -0.42712123 0.00000000 0.00000000 0.15465318
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34 0.07216018 0.00000000 -0.00421204 0.01753014 0.00000000
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35 0.00000000 -0.95513950 0.00000000 0.00000000 0.34533831
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36 0.00000000 -0.01769119 0.00000000 0.00000000 0.04882035
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37 0.00000000 0.09281911 0.00000000 0.00000000 -0.04616210
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38 0.00000000 -0.82614622 0.00000000 0.00000000 0.37101219
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39 0.00000000 0.60092380 0.00000000 0.00000000 -0.35265696
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40 0.04401489 0.00000000 0.77248637 0.18560851 0.00000000
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41 0.00675891 0.00000000 0.18560851 -0.77248637 0.00000000
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42 0.00000000 0.39687034 0.00000000 0.00000000 0.67426248
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43 -0.16027563 0.00000000 -2.81362137 -0.67604050 0.00000000
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44 -0.02461185 0.00000000 -0.67604050 2.81362137 0.00000000
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45 0.00000000 -1.44546775 0.00000000 0.00000000 -2.45579150
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46 0.07651143 0.00000000 1.50576510 0.36179644 0.00000000
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47 0.01174906 0.00000000 0.36179644 -1.50576510 0.00000000
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48 0.00000000 0.69825487 0.00000000 0.00000000 1.37310042
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49 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00012455 0.00000000 -0.00000566 -0.00000136 0.00000000
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52 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
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53 0.00001913 0.00000000 -0.00000136 0.00000566 0.00000000
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54 0.00000000 0.00759407 0.00000000 0.00000000 -0.00278830
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55 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 -0.00050616 0.00000000 0.00002437 0.00000586 0.00000000
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58 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
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59 -0.00007773 0.00000000 0.00000586 -0.00002437 0.00000000
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60 0.00000000 0.08017109 0.00000000 0.00000000 -0.02799148
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61 0.06468525 0.00000000 1.12683345 0.27074896 0.00000000
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62 0.00444219 0.00000000 0.12108261 -0.50393524 0.00000000
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63 0.00000000 0.26049651 0.00000000 0.00000000 0.43868555
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64 0.02892812 0.00000000 0.50393524 0.12108261 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.02895744 0.00000000 0.50393421 0.12108237 0.00000000
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67 0.00993304 0.00000000 0.27074896 -1.12683345 0.00000000
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68 0.00000000 0.26049651 0.00000000 0.00000000 0.43868555
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69 0.00444669 0.00000000 0.12108237 -0.50393421 0.00000000
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70 0.00000000 0.58282373 0.00000000 0.00000000 0.98066396
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11 12 13 14 15
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1 2.90020113 -0.08166879 0.04338324 0.00000000 0.00000000
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2 1.31886820 -0.01418533 0.01490696 0.00000000 0.00000000
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3 -6.81450065 0.09004996 -0.11940934 0.00000000 0.00000000
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4 0.75543952 0.10706252 0.03182650 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.26906919 2.23162133
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6 0.00000000 0.00000000 0.00000000 2.23162133 -0.26906919
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7 -0.01965931 -0.00770774 -1.96699599 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 -1.02171496 -8.47395755
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9 0.00000000 0.00000000 0.00000000 -8.47395755 1.02171496
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10 0.07411932 0.03568441 7.46119321 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.19502870 1.61754011
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12 0.00000000 0.00000000 0.00000000 1.61754011 -0.19502870
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13 0.01125444 0.07907228 -1.41229026 0.00000000 0.00000000
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14 0.06025706 -0.00368821 0.00109316 0.00000000 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 -0.00000671 -0.00005568
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17 0.06025706 -0.00368821 0.00109316 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 -0.00005568 0.00000671
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19 0.06126307 0.00125778 0.00227043 0.00000000 0.00000000
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20 0.97523161 -0.00964301 0.01813771 0.00000000 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 0.00004368 0.00036226
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23 0.97523161 -0.00964301 0.01813771 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00036226 -0.00004368
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25 0.96989803 -0.03817217 0.01148015 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.39763262 3.29790803
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27 0.00000000 0.00000000 0.00000000 1.47486931 -0.17782672
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28 -0.01358706 -0.00591444 -1.30101960 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.17782672 1.47486931
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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 0.17782720 1.47487330
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32 0.00000000 0.00000000 0.00000000 3.29790803 -0.39763262
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33 -0.01358706 -0.00591444 -1.30101960 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 1.47487330 -0.17782720
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35 -0.03054399 -0.01387419 -2.90930332 0.00000000 0.00000000
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36 -0.07825144 -2.99391220 0.11575906 0.00000000 0.00000000
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37 -0.05737381 -1.29160744 0.08722093 0.00000000 0.00000000
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38 0.28603156 6.71412574 -0.41247796 0.00000000 0.00000000
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39 -0.15756950 -0.60900320 0.14698618 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.01987758 0.16486180
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41 0.00000000 0.00000000 0.00000000 0.16486180 -0.01987758
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42 0.02751178 -0.01700832 1.12151114 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -0.07480953 -0.62045949
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44 0.00000000 0.00000000 0.00000000 -0.62045949 0.07480953
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45 -0.09724051 0.06309920 -4.21839207 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.01312840 0.10888508
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47 0.00000000 0.00000000 0.00000000 0.10888508 -0.01312840
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48 0.12632493 0.00513932 0.72988407 0.00000000 0.00000000
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49 0.00008797 -0.06287077 0.00020854 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00008100 0.00067180
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52 0.00008797 -0.06287077 0.00020854 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00067180 -0.00008100
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54 -0.00423605 -0.06354702 0.00714265 0.00000000 0.00000000
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55 -0.04294300 -1.00476805 0.06423941 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 -0.00049594 -0.00411329
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58 -0.04294300 -1.00476805 0.06423941 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 -0.00411329 0.00049594
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60 -0.01922928 -1.00127527 0.02215468 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.02944768 0.24423487
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62 0.00000000 0.00000000 0.00000000 0.10922516 -0.01316940
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63 0.01725214 -0.01168571 0.74333748 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.01316940 0.10922516
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 0.01317587 0.10927874
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67 0.00000000 0.00000000 0.00000000 0.24423487 -0.02944768
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68 0.01725214 -0.01168571 0.74333748 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.10927874 -0.01317587
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70 0.03798205 -0.02623684 1.66274667 0.00000000 0.00000000
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16 17 18 19 20
|
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1 0.00000000 0.00000000 0.09045218 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.11592739 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.43318765 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.19945245 0.00000000 0.00000000
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5 0.14922603 -0.06189613 0.00000000 0.00000000 0.00000000
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6 -0.06189613 -0.14922603 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 1.09209067 0.00000000 0.00000000
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8 -0.56912039 0.23606034 0.00000000 0.00000000 0.00000000
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9 0.23606034 0.56912039 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -4.17374332 0.00000000 0.00000000
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11 0.11381827 -0.04720966 0.00000000 0.00000000 0.00000000
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12 -0.04720966 -0.11381827 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.86352234 0.00000000 0.00000000
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14 0.00000000 0.00000000 -0.00722548 -0.12726133 -0.00005347
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15 0.00000000 0.00000000 0.00000000 0.00006174 -0.14694872
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16 0.00097932 -0.00040620 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 -0.00722548 0.12726133 0.00005347
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18 -0.00040620 -0.00097932 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.01655600 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.09757235 0.93425061 0.00039250
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21 0.00000000 0.00000000 0.00000000 -0.00045322 1.07877968
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22 -0.00648481 0.00268978 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 0.09757235 -0.93425061 -0.00039250
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24 0.00268978 0.00648481 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 -0.06489533 0.00000000 0.00000000
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26 0.21974314 -0.09114529 0.00000000 0.00000000 0.00000000
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27 -0.04076141 -0.09827212 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.71809050 -0.00000156 -0.00000000
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29 0.09827212 -0.04076141 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000180
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31 0.09821895 -0.04073936 0.00000000 0.00000000 0.00000000
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32 -0.09114529 -0.21974314 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.71809050 0.00000156 0.00000000
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34 -0.04073936 -0.09821895 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 1.60474868 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.06853967 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.09320403 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.33606073 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.15272718 0.00000000 0.00000000
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40 -2.10621628 0.87361857 0.00000000 0.00000000 0.00000000
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41 0.87361857 2.10621628 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 1.98255493 0.00000000 0.00000000
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43 7.95697357 -3.30040173 0.00000000 0.00000000 0.00000000
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44 -3.30040173 -7.95697357 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -7.50654208 0.00000000 0.00000000
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46 -1.47198586 0.61055182 0.00000000 0.00000000 0.00000000
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47 0.61055182 1.47198586 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 1.43954069 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00440456 -0.00000644 -0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000744
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51 0.00005536 -0.00002296 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.00440456 0.00000644 0.00000000
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53 -0.00002296 -0.00005536 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.00999422 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.06705055 0.00004510 0.00000002
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56 0.00000000 0.00000000 0.00000000 -0.00000002 0.00005208
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57 -0.00034380 0.00014260 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.06705055 -0.00004510 -0.00000002
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59 0.00014260 0.00034380 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.02765858 0.00000000 0.00000000
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61 -3.10938897 1.28971557 0.00000000 0.00000000 0.00000000
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62 0.57677834 1.39056102 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 1.30638873 -0.00000006 0.00000000
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64 -1.39056102 0.57677834 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000007
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66 -1.39055745 0.57677686 0.00000000 0.00000000 0.00000000
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67 1.28971557 3.10938897 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 1.30638873 0.00000006 0.00000000
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69 0.57677686 1.39055745 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 2.92046832 0.00000000 0.00000000
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21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00750802 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.02233948 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.06531157 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.04010424 0.00000000 0.00000000
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|
|
12 0.00000000 0.00000000 0.66206779 -0.11135353 0.00000000
|
|
13 -0.02657028 -0.51526865 0.00000000 0.00000000 0.28412515
|
|
14 -0.58794504 0.00240400 0.00000000 0.00000000 -0.00218667
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000452 0.00002689 0.00000000
|
|
17 -0.58794504 0.00240400 0.00000000 0.00000000 -0.00218667
|
|
18 0.00000000 0.00000000 0.00002689 -0.00000452 0.00000000
|
|
19 -0.58920230 -0.00672718 0.00000000 0.00000000 -0.01618245
|
|
20 0.97145842 -0.00005900 0.00000000 0.00000000 -0.00001404
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00000362 -0.00002155 0.00000000
|
|
23 0.97145842 -0.00005900 0.00000000 0.00000000 -0.00001404
|
|
24 0.00000000 0.00000000 -0.00002155 0.00000362 0.00000000
|
|
25 0.97255220 0.00818170 0.00000000 0.00000000 0.01322680
|
|
26 0.00000000 0.00000000 0.84329358 5.01391824 0.00000000
|
|
27 0.00000000 0.00000000 2.24229241 -0.37713235 0.00000000
|
|
28 -0.10350122 -1.81225769 0.00000000 0.00000000 0.88351366
|
|
29 0.00000000 0.00000000 0.37713235 2.24229241 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.37713181 2.24228917 0.00000000
|
|
32 0.00000000 0.00000000 5.01391824 -0.84329358 0.00000000
|
|
33 -0.10350122 -1.81225769 0.00000000 0.00000000 0.88351366
|
|
34 0.00000000 0.00000000 2.24228917 -0.37713181 0.00000000
|
|
35 -0.23125203 -4.05090878 0.00000000 0.00000000 1.97797127
|
|
36 0.39248413 -7.40765761 0.00000000 0.00000000 -12.68339339
|
|
37 -0.10187361 1.70224788 0.00000000 0.00000000 2.84419114
|
|
38 -0.23567107 4.81802206 0.00000000 0.00000000 8.41311541
|
|
39 -0.13595315 1.99857392 0.00000000 0.00000000 3.33479495
|
|
40 0.00000000 0.00000000 0.01215621 0.07227643 0.00000000
|
|
41 0.00000000 0.00000000 0.07227643 -0.01215621 0.00000000
|
|
42 -0.07009155 0.39130559 0.00000000 0.00000000 -0.44573337
|
|
43 0.00000000 0.00000000 -0.08449128 -0.50235454 0.00000000
|
|
44 0.00000000 0.00000000 -0.50235454 0.08449128 0.00000000
|
|
45 0.61300051 -2.76024146 0.00000000 0.00000000 3.08863509
|
|
46 0.00000000 0.00000000 0.00587718 0.03494356 0.00000000
|
|
47 0.00000000 0.00000000 0.03494356 -0.00587718 0.00000000
|
|
48 -0.01497484 0.18788010 0.00000000 0.00000000 -0.21457149
|
|
49 -0.01787968 0.29192816 0.00000000 0.00000000 0.50585180
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00008972 -0.00053347 0.00000000
|
|
52 -0.01787968 0.29192816 0.00000000 0.00000000 0.50585180
|
|
53 0.00000000 0.00000000 -0.00053347 0.00008972 0.00000000
|
|
54 0.00084521 0.28705020 0.00000000 0.00000000 0.51040916
|
|
55 0.02940273 -0.47078071 0.00000000 0.00000000 -0.82888099
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00007095 0.00042182 0.00000000
|
|
58 0.02940273 -0.47078071 0.00000000 0.00000000 -0.82888099
|
|
59 0.00000000 0.00000000 0.00042182 -0.00007095 0.00000000
|
|
60 0.01244739 -0.46700175 0.00000000 0.00000000 -0.83261322
|
|
61 0.00000000 0.00000000 0.04784215 0.28445209 0.00000000
|
|
62 0.00000000 0.00000000 0.12721084 -0.02139566 0.00000000
|
|
63 -0.16452112 0.70122651 0.00000000 0.00000000 -0.78190735
|
|
64 0.00000000 0.00000000 0.02139566 0.12721084 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.02138494 0.12714708 0.00000000
|
|
67 0.00000000 0.00000000 0.28445209 -0.04784215 0.00000000
|
|
68 -0.16452112 0.70122651 0.00000000 0.00000000 -0.78190735
|
|
69 0.00000000 0.00000000 0.12714708 -0.02138494 0.00000000
|
|
70 -0.36492037 1.56742922 0.00000000 0.00000000 -1.74780932
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -1.40975647 56.84297716 51.39400492
|
|
2 0.00000000 0.00000000 0.25384696 -27.55812567 -24.89209989
|
|
3 0.00000000 0.00000000 1.06135990 -33.48450565 -30.36201738
|
|
4 0.00000000 0.00000000 0.30216470 -16.02233665 -14.37718770
|
|
5 0.08352884 -0.02738031 0.00000000 0.00000000 0.00000000
|
|
6 -0.02738031 -0.08352884 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.70957118 -0.04093184 0.09396103
|
|
8 -0.53143214 0.17420064 0.00000000 0.00000000 0.00000000
|
|
9 0.17420064 0.53143214 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 4.40594943 0.15052214 -0.34898528
|
|
11 0.04145305 -0.01358809 0.00000000 0.00000000 0.00000000
|
|
12 -0.01358809 -0.04145305 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.36064849 -0.04661951 0.08616201
|
|
14 0.00000000 0.00000000 0.06442895 3.68207158 3.33177041
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00048973 0.00016053 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.06442895 3.68207158 3.33177041
|
|
18 0.00016053 0.00048973 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.07673184 3.68942997 3.32114808
|
|
20 0.00000000 0.00000000 -0.10954142 3.43900075 3.10824646
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00039480 -0.00012941 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.10954142 3.43900075 3.10824646
|
|
24 -0.00012941 -0.00039480 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.12014991 3.42572853 3.12700710
|
|
26 0.29542544 -0.09683890 0.00000000 0.00000000 0.00000000
|
|
27 -0.04330767 -0.13211828 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.08803607 -0.02760195 0.06735433
|
|
29 0.13211828 -0.04330767 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.13217930 -0.04332767 0.00000000 0.00000000 0.00000000
|
|
32 -0.09683890 -0.29542544 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.08803607 -0.02760195 0.06735433
|
|
34 -0.04332767 -0.13217930 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.43467617 -0.06389135 0.15365525
|
|
36 0.00000000 0.00000000 2.32457128 51.21818765 -57.00481856
|
|
37 0.00000000 0.00000000 -0.47102360 -24.83306833 27.61172139
|
|
38 0.00000000 0.00000000 -1.63301686 -30.16136949 33.66596337
|
|
39 0.00000000 0.00000000 -0.56213551 -14.44832723 15.95943232
|
|
40 -1.28833521 0.42230946 0.00000000 0.00000000 0.00000000
|
|
41 0.42230946 1.28833521 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.24663689 0.05045867 0.08922876
|
|
43 8.56890495 -2.80884170 0.00000000 0.00000000 0.00000000
|
|
44 -2.80884170 -8.56890495 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.09210779 -0.18592374 -0.33158700
|
|
46 -0.63377339 0.20774756 0.00000000 0.00000000 0.00000000
|
|
47 0.20774756 0.63377339 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.62341378 0.05530375 0.08087897
|
|
49 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00003333 0.00001093 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403
|
|
53 0.00001093 0.00003333 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.11019017 3.32567504 -3.68516985
|
|
55 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00002648 -0.00000868 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021
|
|
59 -0.00000868 -0.00002648 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.17243764 3.08333044 -3.46463224
|
|
61 -4.80677870 1.57563662 0.00000000 0.00000000 0.00000000
|
|
62 0.70464612 2.14965679 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853
|
|
64 -2.14965679 0.70464612 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -2.14966087 0.70464746 0.00000000 0.00000000 0.00000000
|
|
67 1.57563662 4.80677870 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853
|
|
69 0.70464746 2.14966087 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.51425049 0.07949542 0.14624745
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993845
|
|
2 0.04577507
|
|
3 0.24407453
|
|
4 0.35086998
|
|
5 0.47819922
|
|
6 0.47819922
|
|
7 0.47968294
|
|
8 0.54481703
|
|
9 0.54481703
|
|
10 0.57455610
|
|
11 1.12810559
|
|
12 1.22225615
|
|
13 1.80850620
|
|
14 1.82519597
|
|
15 1.82519597
|
|
16 1.89479032
|
|
17 1.89479032
|
|
18 1.93848299
|
|
19 2.06814200
|
|
20 2.06814200
|
|
21 2.06815009
|
|
22 2.06815009
|
|
23 2.07178011
|
|
24 2.11292618
|
|
25 2.11292618
|
|
26 2.11292760
|
|
27 2.11292760
|
|
28 2.11598943
|
|
29 3.05839934
|
|
30 3.13428713
|
|
31 4.40740157
|
|
32 4.43026983
|
|
33 4.43026983
|
|
34 4.47955276
|
|
35 4.47955276
|
|
36 4.53149876
|
|
37 6.05500795
|
|
38 6.05500795
|
|
39 6.05500903
|
|
40 6.05500903
|
|
41 6.05500942
|
|
42 6.05500942
|
|
43 6.05509155
|
|
44 6.08671161
|
|
45 6.08671161
|
|
46 6.08671249
|
|
47 6.08671249
|
|
48 6.08671251
|
|
49 6.08671251
|
|
50 6.08679286
|
|
51 8.12084703
|
|
52 8.12084703
|
|
53 8.12084852
|
|
54 8.12084852
|
|
55 8.12209696
|
|
56 8.16499032
|
|
57 8.16499032
|
|
58 8.16499115
|
|
59 8.16499115
|
|
60 8.16622385
|
|
61 9.63982284
|
|
62 9.68885574
|
|
63 9.70003256
|
|
64 9.70003256
|
|
65 9.70552614
|
|
66 9.74337760
|
|
67 9.74337760
|
|
68 9.76699751
|
|
69 22.37864591
|
|
70 22.49455892
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993845
|
|
2 0.04577507
|
|
3 0.24407453
|
|
4 0.35086998
|
|
5 0.47819922
|
|
6 0.47819922
|
|
7 0.47968294
|
|
8 0.54481703
|
|
9 0.54481703
|
|
10 0.57455610
|
|
11 1.12810559
|
|
12 1.22225615
|
|
13 1.80850620
|
|
14 1.82519597
|
|
15 1.82519597
|
|
16 1.89479032
|
|
17 1.89479032
|
|
18 1.93848299
|
|
19 2.06814200
|
|
20 2.06814200
|
|
21 2.06815009
|
|
22 2.06815009
|
|
23 2.07178011
|
|
24 2.11292618
|
|
25 2.11292618
|
|
26 2.11292760
|
|
27 2.11292760
|
|
28 2.11598943
|
|
29 3.05839934
|
|
30 3.13428713
|
|
31 4.40740157
|
|
32 4.43026983
|
|
33 4.43026983
|
|
34 4.47955276
|
|
35 4.47955276
|
|
36 4.53149876
|
|
37 6.05500795
|
|
38 6.05500795
|
|
39 6.05500903
|
|
40 6.05500903
|
|
41 6.05500942
|
|
42 6.05500942
|
|
43 6.05509155
|
|
44 6.08671161
|
|
45 6.08671161
|
|
46 6.08671249
|
|
47 6.08671249
|
|
48 6.08671251
|
|
49 6.08671251
|
|
50 6.08679286
|
|
51 8.12084703
|
|
52 8.12084703
|
|
53 8.12084852
|
|
54 8.12084852
|
|
55 8.12209696
|
|
56 8.16499032
|
|
57 8.16499032
|
|
58 8.16499115
|
|
59 8.16499115
|
|
60 8.16622385
|
|
61 9.63982284
|
|
62 9.68885574
|
|
63 9.70003256
|
|
64 9.70003256
|
|
65 9.70552614
|
|
66 9.74337760
|
|
67 9.74337760
|
|
68 9.76699751
|
|
69 22.37864591
|
|
70 22.49455892
|
|
|
|
Total CPU time for UHF = 1.431 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.499 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.394763 | 10.742038 |
|
|
| 2 | 0.394974 | 10.747790 |
|
|
| 3 | 0.474346 | 12.907601 |
|
|
| 4 | 0.475272 | 12.932814 |
|
|
| 5 | 0.586793 | 15.967441 |
|
|
| 6 | 0.596305 | 16.226290 |
|
|
| 7 | 0.596688 | 16.236697 |
|
|
| 8 | 0.596688 | 16.236697 |
|
|
| 9 | 0.601938 | 16.379567 |
|
|
| 10 | 0.601938 | 16.379567 |
|
|
| 11 | 0.736868 | 20.051195 |
|
|
| 12 | 0.737277 | 20.062329 |
|
|
| 13 | 0.904903 | 24.623677 |
|
|
| 14 | 0.904903 | 24.623677 |
|
|
| 15 | 0.904926 | 24.624291 |
|
|
| 16 | 0.904926 | 24.624291 |
|
|
| 17 | 0.905000 | 24.626293 |
|
|
| 18 | 0.905481 | 24.639388 |
|
|
| 19 | 1.229034 | 33.443725 |
|
|
| 20 | 1.229049 | 33.444129 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
Transition dipole moment (au)
|
|
---------------------------------------------------------------
|
|
# X Y Z dip. str. osc. str.
|
|
---------------------------------------------------------------
|
|
1 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 -0.000000 -0.000000 0.363996 0.132493 0.034888
|
|
3 0.000000 0.000000 -0.187545 0.035173 0.011123
|
|
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 -1.259678 1.586789 0.620744
|
|
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
9 -0.982994 -0.905158 0.000000 1.785589 0.716542
|
|
10 0.905158 -0.982994 0.000000 1.785589 0.716542
|
|
11 -0.000000 0.000000 0.268961 0.072340 0.035537
|
|
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
13 -0.014674 -0.000763 0.000000 0.000216 0.000130
|
|
14 -0.000763 0.014674 0.000000 0.000216 0.000130
|
|
15 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
16 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
17 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
18 -0.000000 0.000000 -0.031733 0.001007 0.000608
|
|
19 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
20 -0.000000 0.000000 -0.010363 0.000107 0.000088
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.742038 eV f = 0.0000 <S**2> = 0.3065
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.684667
|
|
1A -> 3A = 0.167608
|
|
1B -> 2B = 0.684667
|
|
1B -> 3B = 0.167608
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.747790 eV f = 0.0349 <S**2> = 0.3179
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.686396
|
|
1A -> 3A = -0.156405
|
|
1B -> 2B = 0.686396
|
|
1B -> 3B = 0.156405
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.907601 eV f = 0.0111 <S**2> = 0.9163
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.151146
|
|
1A -> 3A = -0.683121
|
|
1B -> 2B = -0.151146
|
|
1B -> 3B = 0.683121
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.932814 eV f = 0.0000 <S**2> = 0.9151
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.164062
|
|
1A -> 3A = 0.680784
|
|
1B -> 2B = -0.164062
|
|
1B -> 3B = 0.680784
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.967441 eV f = 0.6207 <S**2> = 0.9338
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.398598
|
|
1A -> 7A = 0.540107
|
|
1A -> 10A = -0.201951
|
|
1B -> 4B = 0.398598
|
|
1B -> 7B = 0.540107
|
|
1B -> 10B = -0.201951
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.226290 eV f = 0.0000 <S**2> = 0.9326
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.407278
|
|
1A -> 7A = 0.534982
|
|
1A -> 10A = -0.203622
|
|
1B -> 4B = -0.407278
|
|
1B -> 7B = -0.534982
|
|
1B -> 10B = 0.203622
|
|
|
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-------------------------------------------------------------
|
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Excitation n. 7: 16.236697 eV f = 0.0000 <S**2> = 1.0006
|
|
-------------------------------------------------------------
|
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1A -> 5A = 0.570121
|
|
1A -> 6A = 0.415907
|
|
1B -> 5B = 0.693150
|
|
1B -> 6B = 0.132514
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 8: 16.236697 eV f = 0.0000 <S**2> = 1.0006
|
|
-------------------------------------------------------------
|
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1A -> 5A = -0.415907
|
|
1A -> 6A = 0.570121
|
|
1B -> 5B = 0.132514
|
|
1B -> 6B = -0.693150
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.379567 eV f = 0.7165 <S**2> = 0.9996
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.159017
|
|
1A -> 6A = -0.687422
|
|
1B -> 5B = 0.393625
|
|
1B -> 6B = -0.585572
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.379567 eV f = 0.7165 <S**2> = 0.9996
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.687422
|
|
1A -> 6A = -0.159017
|
|
1B -> 5B = 0.585572
|
|
1B -> 6B = 0.393625
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 20.051195 eV f = 0.0355 <S**2> = 0.8548
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.580806
|
|
1A -> 7A = -0.385034
|
|
1A -> 10A = 0.112480
|
|
1B -> 4B = 0.580806
|
|
1B -> 7B = -0.385034
|
|
1B -> 10B = 0.112480
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 20.062329 eV f = 0.0000 <S**2> = 0.8584
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.574952
|
|
1A -> 7A = 0.392030
|
|
1A -> 10A = -0.117720
|
|
1B -> 4B = 0.574952
|
|
1B -> 7B = -0.392030
|
|
1B -> 10B = 0.117720
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.623677 eV f = 0.0001 <S**2> = 1.0003
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.298448
|
|
1A -> 9A = -0.640342
|
|
1B -> 8B = -0.694569
|
|
1B -> 9B = -0.129166
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.623677 eV f = 0.0001 <S**2> = 1.0003
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.640342
|
|
1A -> 9A = -0.298448
|
|
1B -> 8B = 0.129166
|
|
1B -> 9B = -0.694569
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.624291 eV f = 0.0000 <S**2> = 0.9994
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.666344
|
|
1A -> 9A = -0.235129
|
|
1B -> 8B = 0.578538
|
|
1B -> 9B = -0.405700
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.624291 eV f = 0.0000 <S**2> = 0.9994
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.235129
|
|
1A -> 9A = -0.666344
|
|
1B -> 8B = 0.405700
|
|
1B -> 9B = 0.578538
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.626293 eV f = 0.0000 <S**2> = 1.0015
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.231401
|
|
1A -> 10A = 0.664092
|
|
1B -> 7B = -0.231401
|
|
1B -> 10B = -0.664092
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.639388 eV f = 0.0006 <S**2> = 0.9904
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.226936
|
|
1A -> 10A = -0.665576
|
|
1B -> 7B = -0.226936
|
|
1B -> 10B = -0.665576
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.443725 eV f = 0.0000 <S**2> = 1.0003
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.702053
|
|
1B -> 11B = 0.702053
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.444129 eV f = 0.0001 <S**2> = 0.9998
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.702033
|
|
1B -> 11B = 0.702033
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.136332
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.688 seconds
|
|
|