2589 lines
185 KiB
Plaintext
2589 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000106 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.063123 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 6.2360962140
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------------------
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Nuclear repulsion energy = 0.1603567305
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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 = 0.846 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 | -0.8003706760 | -0.3962768215 | 1.000000 |
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| 2 | -0.8684317638 | -0.4102197384 | 0.083815 |
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| 3 | -0.9577403986 | -0.5188101908 | 0.072546 |
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| 4 | -0.9933875397 | -0.5856526229 | 0.028515 |
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| 5 | -0.9990709182 | -0.6097527184 | 0.009373 |
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| 6 | -0.9998259871 | -0.6187930084 | 0.003755 |
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| 7 | -0.9999288975 | -0.6223606882 | 0.001538 |
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| 8 | -0.9999436259 | -0.6237886943 | 0.000624 |
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| 9 | -0.9999458143 | -0.6243609927 | 0.000251 |
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| 10 | -0.9999461474 | -0.6245899427 | 0.000101 |
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| 11 | -0.9999461987 | -0.6246813431 | 0.000040 |
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| 12 | -0.9999462067 | -0.6247177665 | 0.000016 |
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| 13 | -0.9999462080 | -0.6247322611 | 0.000006 |
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| 14 | -0.9999462082 | -0.6247380232 | 0.000003 |
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| 15 | -0.9999462082 | -0.6247403119 | 0.000001 |
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| 16 | -0.9999462082 | -0.6247412205 | 0.000000 |
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| 17 | -0.9999462082 | -0.6247415811 | 0.000000 |
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| 18 | -0.9999462082 | -0.6247417241 | 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: -1.3207430265 au
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One-electron a energy: -0.6603715133 au
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One-electron b energy: -0.6603715133 au
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Kinetic energy: 0.9993180871 au
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Kinetic a energy: 0.4996590436 au
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Kinetic b energy: 0.4996590436 au
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Potential energy: -2.3200611137 au
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Potential a energy: -1.1600305568 au
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Potential b energy: -1.1600305568 au
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-------------------------------------------------
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Two-electron energy: 0.1604400878 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1604400878 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.7851818119 au
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Hartree aa energy: 0.3123708620 au
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Hartree ab energy: 0.1604400878 au
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Hartree bb energy: 0.3123708620 au
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Exchange energy: -0.6247417241 au
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Exchange a energy: -0.3123708620 au
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Exchange b energy: -0.3123708620 au
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-------------------------------------------------
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Electronic energy: -1.1603029387 au
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Nuclear repulsion: 0.1603567305 au
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UHF energy: -0.9999462082 au
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-------------------------------------------------
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UHF HOMO a energy: -13.603827 eV
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UHF LUMO a energy: 1.273553 eV
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UHF HOMOa-LUMOa gap: 14.877380 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.603827 eV
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UHF LUMO b energy: 1.273553 eV
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UHF HOMOb-LUMOb gap : 14.877380 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.234158
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<S**2> (exact) : 0.000000
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<S**2> : 0.997866
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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 -1.01063949 0.05979835 -0.06339955 0.04452637 -0.09378710
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2 0.00495295 -0.00408573 -0.23852059 0.04658845 -0.01768924
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3 0.00769060 0.09533441 2.57387184 -0.35276203 0.28562934
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4 0.00260833 -0.03849130 -2.01747569 0.35120221 -0.08519418
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 -0.00003596 -0.01130976 0.02064904 -0.12869212 0.62486033
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00012788 0.03857229 -0.07425997 0.46064325 -2.25984968
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -0.00006734 -0.03107170 0.03746430 -0.28642775 1.21563447
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14 -0.00072101 -0.00113013 -0.02354284 0.00232999 -0.00324272
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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 0.00000000
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17 -0.00072101 -0.00113013 -0.02354284 0.00232999 -0.00324272
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00071937 -0.00143118 -0.02357842 0.00157580 -0.00628972
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20 -0.00094673 -0.01106762 -0.27164513 0.03381388 -0.04375871
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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 0.00000000
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23 -0.00094673 -0.01106762 -0.27164513 0.03381388 -0.04375871
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.00095607 -0.01082057 -0.27125894 0.03484740 -0.03129234
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 -0.00002316 -0.00718555 0.01355833 -0.08339656 0.40744703
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|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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33 -0.00002316 -0.00718555 0.01355833 -0.08339656 0.40744703
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00005312 -0.01591224 0.03028934 -0.18586751 0.91227691
|
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36 -0.00716639 -0.72377306 0.10006751 0.06080243 -0.11920652
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37 0.00044183 -0.01958218 0.00492092 -0.35281094 -0.10673816
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38 0.00386824 0.77023501 -0.03417192 2.88703021 1.01317573
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39 -0.00029508 -0.86772869 0.18628572 -1.80024169 -0.59301094
|
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00016072 -0.00150583 0.02665570 0.02330059 -0.50456733
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -0.00025766 0.00548668 -0.09477993 -0.08546527 1.83911892
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00017334 -0.00158740 0.06935186 0.03279208 -0.89099350
|
|
49 -0.00004312 -0.00879151 -0.00021120 -0.02438907 -0.00854181
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.00004312 -0.00879151 -0.00021120 -0.02438907 -0.00854181
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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54 -0.00005805 -0.00880534 -0.00133034 -0.02358640 -0.01280236
|
|
55 -0.00024930 -0.07790512 -0.00217127 -0.31103389 -0.12239318
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
58 -0.00024930 -0.07790512 -0.00217127 -0.31103389 -0.12239318
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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60 -0.00027691 -0.07786675 0.00086557 -0.31407435 -0.10436510
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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63 0.00007105 -0.00101897 0.01712303 0.01532951 -0.33044244
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|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00007105 -0.00101897 0.01712303 0.01532951 -0.33044244
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00019137 -0.00228233 0.03760254 0.03462845 -0.74033009
|
|
6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01623924
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04596199
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.52097536
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49481365
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|
5 -0.57597890 0.44157076 -0.08461641 -0.01950249 0.00000000
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|
6 0.44157076 0.57597890 0.01950249 -0.08461641 0.00000000
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|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.31931720
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|
8 2.07925105 -1.59404531 0.30445412 0.07017097 0.00000000
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|
9 -1.59404531 -2.07925105 -0.07017097 0.30445412 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 1.14525867
|
|
11 -1.17690555 0.90226756 -0.20136015 -0.04640974 0.00000000
|
|
12 0.90226756 1.17690555 0.04640974 -0.20136015 0.00000000
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|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.82698819
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219747
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00007066 -0.00005417 -0.00063091 -0.00014541 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219747
|
|
18 -0.00005417 -0.00007066 0.00014541 -0.00063091 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00806999
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06047609
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00030015 0.00023011 0.00273516 0.00063040 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06047609
|
|
24 0.00023011 0.00030015 -0.00063040 0.00273516 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03322714
|
|
26 -0.83833992 0.64270826 -0.12192260 -0.02810087 0.00000000
|
|
27 0.28742787 0.37491701 0.01256709 -0.05452544 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.20516907
|
|
29 -0.37491701 0.28742787 -0.05452544 -0.01256709 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.37494013 0.28744559 -0.05432922 -0.01252187 0.00000000
|
|
32 0.64270826 0.83833992 0.02810087 -0.12192260 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.20516907
|
|
34 0.28744559 0.37494013 0.01252187 -0.05432922 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.45712500
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00411021
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.06862935
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.58255682
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.49624492
|
|
40 -0.10145951 0.07778332 0.76522560 0.17637015 0.00000000
|
|
41 0.07778332 0.10145951 -0.17637015 0.76522560 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.58959688
|
|
43 0.36956021 -0.28332111 -2.78715935 -0.64238797 0.00000000
|
|
44 -0.28332111 -0.36956021 0.64238797 -2.78715935 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 2.14652456
|
|
46 -0.17906180 0.13727666 1.49468106 0.34449596 0.00000000
|
|
47 0.13727666 0.17906180 -0.34449596 1.49468106 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.26836730
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00257577
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00046362 0.00035543 -0.00008098 -0.00001867 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00257577
|
|
53 0.00035543 0.00046362 0.00001867 -0.00008098 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00661038
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06269650
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00193102 -0.00148040 0.00034395 0.00007927 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06269650
|
|
59 -0.00148040 -0.00193102 -0.00007927 0.00034395 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04436795
|
|
61 -0.14885395 0.11411798 1.11610558 0.25724141 0.00000000
|
|
62 0.05103511 0.06656951 -0.11504186 0.49913759 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38267648
|
|
64 -0.06656951 0.05103511 0.49913759 0.11504186 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.06671450 0.05114627 0.49911395 0.11503641 0.00000000
|
|
67 0.11411798 0.14885395 -0.25724141 1.11610558 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38267648
|
|
69 0.05114627 0.06671450 -0.11503641 0.49911395 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.85463875
|
|
11 12 13 14 15
|
|
1 2.91253507 0.18583348 0.01579681 0.00000000 0.00000000
|
|
2 1.31653825 0.14952840 -0.05580117 0.00000000 0.00000000
|
|
3 -6.84338572 -0.56663856 0.01716109 0.00000000 0.00000000
|
|
4 0.76348464 0.20132138 0.00434363 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -1.25243424 -1.81968415
|
|
6 0.00000000 0.00000000 0.00000000 1.81968415 -1.25243424
|
|
7 -0.03925044 0.09102671 -1.78605757 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 4.75521285 6.90893395
|
|
9 0.00000000 0.00000000 0.00000000 -6.90893395 4.75521285
|
|
10 0.14756356 -0.33430345 6.77203671 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.90612840 -1.31653019
|
|
12 0.00000000 0.00000000 0.00000000 1.31653019 -0.90612840
|
|
13 0.00814193 0.13314715 -1.25027664 0.00000000 0.00000000
|
|
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14 0.00208720 1.05984612 0.00000000 0.00000000 0.60880872
|
|
15 -1.22380489 0.00241009 -0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -1.15433198 -0.40637848 0.00000000
|
|
17 -0.00208720 -1.05984612 0.00000000 0.00000000 0.60880872
|
|
18 0.00000000 0.00000000 0.40637848 -1.15433198 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22038234
|
|
20 -0.00101693 -0.51638107 0.00000000 0.00000000 -0.29670248
|
|
21 0.59626549 -0.00117425 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.56242288 0.19799898 0.00000000
|
|
23 0.00101693 0.51638107 0.00000000 0.00000000 -0.29670248
|
|
24 0.00000000 0.00000000 -0.19799898 0.56242288 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59658355
|
|
26 0.00000000 0.00000000 0.00004310 0.00001517 0.00000000
|
|
27 0.00000000 0.00000000 -0.00000679 0.00001927 0.00000000
|
|
28 0.00000001 0.00000416 0.00000000 0.00000000 0.00750977
|
|
29 0.00000000 0.00000000 0.00001927 0.00000679 0.00000000
|
|
30 -0.00000481 0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00001605 0.00000565 0.00000000
|
|
32 0.00000000 0.00000000 -0.00001517 0.00004310 0.00000000
|
|
33 -0.00000001 -0.00000416 0.00000000 0.00000000 0.00750977
|
|
34 0.00000000 0.00000000 -0.00000565 0.00001605 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01788781
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01819937
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00859968
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.08371400
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.03896723
|
|
40 0.00000000 0.00000000 -0.00767441 -0.00270175 0.00000000
|
|
41 0.00000000 0.00000000 0.00270175 -0.00767441 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.06677525
|
|
43 0.00000000 0.00000000 0.01714376 0.00603540 0.00000000
|
|
44 0.00000000 0.00000000 -0.00603540 0.01714376 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.15452112
|
|
46 0.00000000 0.00000000 -0.00430143 -0.00151430 0.00000000
|
|
47 0.00000000 0.00000000 0.00151430 -0.00430143 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.03914667
|
|
49 0.00000063 0.00031858 0.00000000 0.00000000 0.04947661
|
|
50 -0.00036787 0.00000072 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00804377 0.00283178 0.00000000
|
|
52 -0.00000063 -0.00031858 0.00000000 0.00000000 0.04947661
|
|
53 0.00000000 0.00000000 -0.00283178 0.00804377 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.10756758
|
|
55 -0.00000030 -0.00015096 0.00000000 0.00000000 -0.03675624
|
|
56 0.00017432 -0.00000034 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00381192 -0.00134197 0.00000000
|
|
58 0.00000030 0.00015096 0.00000000 0.00000000 -0.03675624
|
|
59 0.00000000 0.00000000 0.00134197 -0.00381192 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03758729
|
|
61 0.00000000 0.00000000 -0.00572518 -0.00201553 0.00000000
|
|
62 0.00000000 0.00000000 0.00090137 -0.00256038 0.00000000
|
|
63 -0.00000000 -0.00000058 0.00000000 0.00000000 0.02346092
|
|
64 0.00000000 0.00000000 -0.00256038 -0.00090137 0.00000000
|
|
65 0.00000067 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00257583 -0.00090681 0.00000000
|
|
67 0.00000000 0.00000000 0.00201553 -0.00572518 0.00000000
|
|
68 0.00000000 0.00000058 0.00000000 0.00000000 0.02346092
|
|
69 0.00000000 0.00000000 0.00090681 -0.00257583 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.05309772
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.00634939
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01392415
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.08125498
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04540512
|
|
5 0.00000000 0.00000000 -0.00120863 0.00762509 0.00000000
|
|
6 0.00000000 0.00000000 0.00762509 0.00120863 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.06739159
|
|
8 0.00000000 0.00000000 0.00254286 -0.01604260 0.00000000
|
|
9 0.00000000 0.00000000 -0.01604260 -0.00254286 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14923921
|
|
11 0.00000000 0.00000000 -0.00068573 0.00432619 0.00000000
|
|
12 0.00000000 0.00000000 0.00432619 0.00068573 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.04054017
|
|
14 0.00000503 0.00032067 0.00000000 0.00000000 -0.05544632
|
|
15 -0.00037027 0.00000580 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00134409 -0.00847968 0.00000000
|
|
17 -0.00000503 -0.00032067 0.00000000 0.00000000 -0.05544632
|
|
18 0.00000000 0.00000000 -0.00847968 -0.00134409 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.10242421
|
|
20 -0.00000251 -0.00015985 0.00000000 0.00000000 0.01430458
|
|
21 0.00018458 -0.00000289 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00066969 0.00422500 0.00000000
|
|
23 0.00000251 0.00015985 0.00000000 0.00000000 0.01430458
|
|
24 0.00000000 0.00000000 0.00422500 0.00066969 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.06478850
|
|
26 0.00000000 0.00000000 -0.00079087 0.00498949 0.00000000
|
|
27 0.00000000 0.00000000 0.00223137 0.00035369 0.00000000
|
|
28 -0.00000001 -0.00000068 0.00000000 0.00000000 -0.02140845
|
|
29 0.00000000 0.00000000 -0.00035369 0.00223137 0.00000000
|
|
30 0.00000079 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00035638 0.00224839 0.00000000
|
|
32 0.00000000 0.00000000 0.00498949 0.00079087 0.00000000
|
|
33 0.00000001 0.00000068 0.00000000 0.00000000 -0.02140845
|
|
34 0.00000000 0.00000000 0.00224839 0.00035638 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.04868402
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.05383349
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02946146
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00606144
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.03963453
|
|
40 0.00000000 0.00000000 0.00002788 -0.00017587 0.00000000
|
|
41 0.00000000 0.00000000 -0.00017587 -0.00002788 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.02895018
|
|
43 0.00000000 0.00000000 -0.00005910 0.00037288 0.00000000
|
|
44 0.00000000 0.00000000 0.00037288 0.00005910 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.07313911
|
|
46 0.00000000 0.00000000 0.00001743 -0.00010995 0.00000000
|
|
47 0.00000000 0.00000000 -0.00010995 -0.00001743 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.02020069
|
|
49 -0.01660570 -1.05937050 0.00000000 0.00000000 0.60907860
|
|
50 1.22325569 -0.01917461 -0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.19152187 -1.20828923 0.00000000
|
|
52 0.01660570 1.05937050 -0.00000000 0.00000000 0.60907860
|
|
53 -0.00000000 -0.00000000 -1.20828923 -0.19152187 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21954624
|
|
55 0.00805376 0.51379406 -0.00000000 0.00000000 -0.29326285
|
|
56 -0.59327827 0.00929968 0.00000000 -0.00000000 0.00000000
|
|
57 -0.00000000 0.00000000 -0.09288900 0.58602592 0.00000000
|
|
58 -0.00805376 -0.51379406 0.00000000 0.00000000 -0.29326285
|
|
59 0.00000000 0.00000000 0.58602592 0.09288900 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59598247
|
|
61 0.00000000 0.00000000 0.00001792 -0.00011307 0.00000000
|
|
62 0.00000000 0.00000000 -0.00005057 -0.00000802 0.00000000
|
|
63 0.00000007 0.00000460 0.00000000 0.00000000 -0.01131266
|
|
64 0.00000000 0.00000000 0.00000802 -0.00005057 0.00000000
|
|
65 -0.00000531 0.00000008 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000719 -0.00004538 0.00000000
|
|
67 0.00000000 0.00000000 -0.00011307 -0.00001792 0.00000000
|
|
68 -0.00000007 -0.00000460 0.00000000 0.00000000 -0.01131266
|
|
69 0.00000000 0.00000000 -0.00004538 -0.00000719 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02647639
|
|
61 62 63 64 65
|
|
1 14.18575596 -4.07975757 0.00000000 0.00000000 -1.98799858
|
|
2 -3.22245047 0.86332572 0.00000000 0.00000000 0.40481803
|
|
3 -9.37834821 2.76077253 0.00000000 0.00000000 1.35654127
|
|
4 -3.75085475 1.05371860 0.00000000 0.00000000 0.48808728
|
|
5 0.00000000 0.00000000 0.76518349 -1.12017115 0.00000000
|
|
6 0.00000000 0.00000000 -1.12017115 -0.76518349 0.00000000
|
|
7 -0.20536976 -1.01466781 0.00000000 0.00000000 0.46976016
|
|
8 0.00000000 0.00000000 -5.05779441 7.40423107 0.00000000
|
|
9 0.00000000 0.00000000 7.40423107 5.05779441 0.00000000
|
|
10 1.46169540 6.77478341 0.00000000 0.00000000 -3.12730078
|
|
11 0.00000000 0.00000000 0.37397566 -0.54747227 0.00000000
|
|
12 0.00000000 0.00000000 -0.54747227 -0.37397566 0.00000000
|
|
13 -0.09870595 -0.49888115 0.00000000 0.00000000 0.20954916
|
|
14 -0.55444377 0.18268564 0.00000000 0.00000000 0.09182228
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00023262 -0.00034054 0.00000000
|
|
17 -0.55444377 0.18268564 0.00000000 0.00000000 0.09182228
|
|
18 0.00000000 0.00000000 -0.00034054 -0.00023262 0.00000000
|
|
19 -0.56034844 0.17566949 0.00000000 0.00000000 0.10007014
|
|
20 0.92602217 -0.28214500 0.00000000 0.00000000 -0.13438447
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00018896 0.00027662 0.00000000
|
|
23 0.92602217 -0.28214500 0.00000000 0.00000000 -0.13438447
|
|
24 0.00000000 0.00000000 0.00027662 0.00018896 0.00000000
|
|
25 0.93024133 -0.27777168 0.00000000 0.00000000 -0.14421021
|
|
26 0.00000000 0.00000000 2.83617110 -4.15194144 0.00000000
|
|
27 0.00000000 0.00000000 -1.85680466 -1.26837428 0.00000000
|
|
28 -0.37263629 -1.70297474 0.00000000 0.00000000 0.78756661
|
|
29 0.00000000 0.00000000 1.26837428 -1.85680466 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 1.26833435 -1.85674622 0.00000000
|
|
32 0.00000000 0.00000000 -4.15194144 -2.83617110 0.00000000
|
|
33 -0.37263629 -1.70297474 0.00000000 0.00000000 0.78756661
|
|
34 0.00000000 0.00000000 -1.85674622 -1.26833435 0.00000000
|
|
35 -0.83199888 -3.80608323 0.00000000 0.00000000 1.76072236
|
|
36 3.74562107 5.02907724 0.00000000 0.00000000 13.47898763
|
|
37 -0.91066482 -1.13831609 0.00000000 0.00000000 -3.01482360
|
|
38 -2.41556150 -3.34477718 0.00000000 0.00000000 -8.91869156
|
|
39 -1.02741003 -1.29085214 0.00000000 0.00000000 -3.56271886
|
|
40 0.00000000 0.00000000 0.10746673 -0.15732322 0.00000000
|
|
41 0.00000000 0.00000000 -0.15732322 -0.10746673 0.00000000
|
|
42 0.13725436 0.56282228 0.00000000 0.00000000 -0.21164824
|
|
43 0.00000000 0.00000000 -0.75086444 1.09920913 0.00000000
|
|
44 0.00000000 0.00000000 1.09920913 0.75086444 0.00000000
|
|
45 -1.00208096 -4.05287082 0.00000000 0.00000000 1.47385714
|
|
46 0.00000000 0.00000000 0.05153084 -0.07543728 0.00000000
|
|
47 0.00000000 0.00000000 -0.07543728 -0.05153084 0.00000000
|
|
48 0.08202548 0.25338254 0.00000000 0.00000000 -0.10375774
|
|
49 -0.12579136 -0.18730267 0.00000000 0.00000000 -0.54764267
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00174796 0.00255888 0.00000000
|
|
52 -0.12579136 -0.18730267 0.00000000 0.00000000 -0.54764267
|
|
53 0.00000000 0.00000000 0.00255888 0.00174796 0.00000000
|
|
54 -0.12704289 -0.21428202 0.00000000 0.00000000 -0.54118054
|
|
55 0.23192966 0.31888633 0.00000000 0.00000000 0.88237546
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00140369 -0.00205490 0.00000000
|
|
58 0.23192966 0.31888633 0.00000000 0.00000000 0.88237546
|
|
59 0.00000000 0.00000000 -0.00205490 -0.00140369 0.00000000
|
|
60 0.22974384 0.34192044 0.00000000 0.00000000 0.87780855
|
|
61 0.00000000 0.00000000 0.42584095 -0.62339916 0.00000000
|
|
62 0.00000000 0.00000000 -0.27879258 -0.19044186 0.00000000
|
|
63 0.25510856 1.03681625 0.00000000 0.00000000 -0.37380816
|
|
64 0.00000000 0.00000000 0.19044186 -0.27879258 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.19015053 -0.27836609 0.00000000
|
|
67 0.00000000 0.00000000 -0.62339916 -0.42584095 0.00000000
|
|
68 0.25510856 1.03681625 0.00000000 0.00000000 -0.37380816
|
|
69 0.00000000 0.00000000 -0.27836609 -0.19015053 0.00000000
|
|
70 0.56897569 2.31405213 0.00000000 0.00000000 -0.83439146
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 0.00882150 54.56505270 53.82363940
|
|
2 0.00000000 0.00000000 0.01769866 -26.47854991 -26.04177829
|
|
3 0.00000000 0.00000000 -0.09476694 -32.10909334 -31.83770557
|
|
4 0.00000000 0.00000000 0.07455692 -15.38872910 -15.04257132
|
|
5 0.15847864 0.17105264 0.00000000 0.00000000 0.00000000
|
|
6 -0.17105264 0.15847864 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.88740612 0.04084367 0.02469032
|
|
8 -1.00413154 -1.08380127 0.00000000 0.00000000 0.00000000
|
|
9 1.08380127 -1.00413154 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -5.35783208 -0.15286696 -0.09252419
|
|
11 0.07914923 0.08542908 0.00000000 0.00000000 0.00000000
|
|
12 -0.08542908 0.07914923 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.46460264 0.00034336 0.05034076
|
|
14 0.00000000 0.00000000 0.01319273 3.54367569 3.47996038
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00201319 -0.00217292 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.01319273 3.54367569 3.47996038
|
|
18 0.00217292 -0.00201319 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.02259631 3.54321780 3.47630949
|
|
20 0.00000000 0.00000000 -0.00051229 3.28571616 3.27168461
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00164754 0.00177826 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.00051229 3.28571616 3.27168461
|
|
24 -0.00177826 0.00164754 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.03007349 3.28235504 3.28215570
|
|
26 0.55741188 0.60163801 0.00000000 0.00000000 0.00000000
|
|
27 -0.26906070 0.24928217 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 1.31147439 0.03303047 0.01602131
|
|
29 0.24928217 0.26906070 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.24962962 0.26943571 0.00000000 0.00000000 0.00000000
|
|
32 -0.60163801 0.55741188 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 1.31147439 0.03303047 0.01602131
|
|
34 -0.26943571 0.24962962 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 2.93885003 0.07517513 0.03551047
|
|
36 0.00000000 0.00000000 -0.61542317 53.05674317 -55.31449838
|
|
37 0.00000000 0.00000000 0.10615689 -25.74814853 26.76456717
|
|
38 0.00000000 0.00000000 0.50206889 -31.21620421 32.71425194
|
|
39 0.00000000 0.00000000 0.09170941 -14.96728812 15.46320895
|
|
40 -0.91406128 -0.98658466 0.00000000 0.00000000 0.00000000
|
|
41 0.98658466 -0.91406128 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 1.28335472 -0.04016761 0.02580250
|
|
43 6.07257655 6.55438645 0.00000000 0.00000000 0.00000000
|
|
44 -6.55438645 6.07257655 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -8.11753115 0.15035821 -0.09668259
|
|
46 -0.44991504 -0.48561217 0.00000000 0.00000000 0.00000000
|
|
47 0.48561217 -0.44991504 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.65530659 0.00103952 0.05032764
|
|
49 0.00000000 0.00000000 0.01812410 3.44596138 -3.57656187
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00036517 -0.00039415 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.01812410 3.44596138 -3.57656187
|
|
53 0.00039415 -0.00036517 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.04634684 3.44560557 -3.57289677
|
|
55 0.00000000 0.00000000 -0.04395174 3.19368987 -3.36110215
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00029544 0.00031889 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.04395174 3.19368987 -3.36110215
|
|
59 -0.00031889 0.00029544 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.06787747 3.19003510 -3.37148034
|
|
61 -3.40555126 -3.67575424 0.00000000 0.00000000 0.00000000
|
|
62 1.64384727 -1.52300882 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 2.01050330 -0.03260082 0.01691982
|
|
64 -1.52300882 -1.64384727 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.52307010 -1.64391341 0.00000000 0.00000000 0.00000000
|
|
67 3.67575424 -3.40555126 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 2.01050330 -0.03260082 0.01691982
|
|
69 1.64391341 -1.52307010 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 4.50044701 -0.07421812 0.03755991
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.00716639 -0.72377306 0.10006751 -0.06080243 -0.11920652
|
|
2 -0.00044183 -0.01958218 0.00492092 0.35281094 -0.10673816
|
|
3 -0.00386824 0.77023501 -0.03417192 -2.88703021 1.01317573
|
|
4 0.00029508 -0.86772869 0.18628572 1.80024169 -0.59301094
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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6 7 8 9 10
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11 12 13 14 15
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29 0.00000000 0.00000000 0.00000000 0.28353266 0.08276380
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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 0.28388679 0.08286717
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32 0.00000000 0.00000000 0.00000000 -0.18506549 0.63399831
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36 2.91253507 0.18583348 -0.01579681 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 2.12054068 0.61899045
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41 0.00000000 0.00000000 0.00000000 -0.61899045 2.12054068
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42 0.03925044 -0.09102671 -1.78605757 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 1.53419802 0.44783575
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47 0.00000000 0.00000000 0.00000000 -0.44783575 1.53419802
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48 -0.00814193 -0.13314715 -1.25027664 0.00000000 0.00000000
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49 0.06058812 0.00169459 0.00193966 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 0.00072221 0.00021082
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52 0.06058812 0.00169459 0.00193966 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 -0.00021082 0.00072221
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54 0.06266167 0.00142832 -0.01268860 0.00000000 0.00000000
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55 0.98156799 0.07065975 -0.03741886 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.98156799 0.07065975 -0.03741886 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00135736 -0.00465005
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60 0.97114277 0.06727261 0.05470238 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 3.13405394 0.91483719
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62 0.00000000 0.00000000 0.00000000 -0.40912763 1.40159153
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63 0.02678210 -0.05972362 -1.18156332 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 1.40159153 0.40912763
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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 1.40165901 0.40914733
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67 0.00000000 0.00000000 0.00000000 -0.91483719 3.13405394
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68 0.02678210 -0.05972362 -1.18156332 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 -0.40914733 1.40165901
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70 0.06039223 -0.13476466 -2.64379942 0.00000000 0.00000000
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16 17 18 19 20
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2 0.00000000 0.00000000 -0.05345706 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.24040954 0.00000000 0.00000000
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4 0.00000000 0.00000000 -0.16061118 0.00000000 0.00000000
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5 1.24812743 1.86086696 0.00000000 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.01684502 0.00008625 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009959
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24 0.00498043 -0.00334049 0.00000000 0.00000000 0.00000000
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26 1.84240749 2.74689517 0.00000000 0.00000000 0.00000000
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27 -1.22844887 0.82394968 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 -1.11108221 -0.00000055 0.00000000
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29 0.82394968 1.22844887 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000064
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31 0.82390502 1.22838228 0.00000000 0.00000000 0.00000000
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32 -2.74689517 1.84240749 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 -1.11108221 0.00000055 0.00000000
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34 -1.22838228 0.82390502 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 -2.48172170 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.05996706 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.04140788 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.18014473 0.00000000 0.00000000
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43 0.93839648 1.39908070 0.00000000 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.02820923 0.12725962 0.00000013
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50 0.00000000 0.00000000 0.00000000 0.00000015 -0.14694675
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51 0.00309951 0.00462114 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.02820923 -0.12725962 -0.00000013
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53 -0.00462114 0.00309951 0.00000000 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 -0.00000113 1.07877860
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57 -0.02064139 -0.03077481 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.25040946 0.93424967 0.00000098
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59 0.03077481 -0.02064139 0.00000000 0.00000000 0.00000000
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61 -0.36264703 -0.54068027 0.00000000 0.00000000 0.00000000
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|
69 0.00000000 0.00000000 0.00045625 -0.00223027 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.04868402
|
|
61 62 63 64 65
|
|
1 -3.74562107 5.02907724 0.00000000 -0.00000000 -13.47898763
|
|
2 0.91066482 -1.13831609 0.00000000 0.00000000 3.01482360
|
|
3 2.41556149 -3.34477718 0.00000000 0.00000000 8.91869156
|
|
4 1.02741003 -1.29085214 0.00000000 0.00000000 3.56271886
|
|
5 0.00000000 0.00000000 -0.14960089 -0.11797994 0.00000000
|
|
6 0.00000000 0.00000000 0.11797994 -0.14960089 0.00000000
|
|
7 0.13725436 -0.56282228 0.00000000 0.00000000 -0.21164824
|
|
8 0.00000000 0.00000000 1.04525364 0.82431969 0.00000000
|
|
9 0.00000000 0.00000000 -0.82431969 1.04525364 0.00000000
|
|
10 -1.00208096 4.05287082 0.00000000 0.00000000 1.47385714
|
|
11 0.00000000 0.00000000 -0.07173438 -0.05657198 0.00000000
|
|
12 0.00000000 0.00000000 0.05657198 -0.07173438 0.00000000
|
|
13 0.08202548 -0.25338254 0.00000000 0.00000000 -0.10375774
|
|
14 0.12579136 -0.18730267 0.00000000 0.00000000 0.54764267
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00243328 -0.00191896 0.00000000
|
|
17 0.12579136 -0.18730267 0.00000000 0.00000000 0.54764267
|
|
18 0.00000000 0.00000000 0.00191896 -0.00243328 0.00000000
|
|
19 0.12704289 -0.21428202 0.00000000 0.00000000 0.54118054
|
|
20 -0.23192966 0.31888633 0.00000000 0.00000000 -0.88237546
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00195404 0.00154101 0.00000000
|
|
23 -0.23192966 0.31888633 0.00000000 0.00000000 -0.88237546
|
|
24 0.00000000 0.00000000 -0.00154101 0.00195404 0.00000000
|
|
25 -0.22974384 0.34192044 0.00000000 0.00000000 -0.87780855
|
|
26 0.00000000 0.00000000 -0.59279915 -0.46749994 0.00000000
|
|
27 0.00000000 0.00000000 0.20907233 -0.26510784 0.00000000
|
|
28 0.25510856 -1.03681625 0.00000000 0.00000000 -0.37380816
|
|
29 0.00000000 0.00000000 -0.26510784 -0.20907233 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.26470228 -0.20875249 0.00000000
|
|
32 0.00000000 0.00000000 0.46749994 -0.59279915 0.00000000
|
|
33 0.25510856 -1.03681625 0.00000000 0.00000000 -0.37380816
|
|
34 0.00000000 0.00000000 0.20875249 -0.26470228 0.00000000
|
|
35 0.56897569 -2.31405213 0.00000000 0.00000000 -0.83439146
|
|
36 -14.18575596 -4.07975757 0.00000000 0.00000000 1.98799858
|
|
37 3.22245047 0.86332572 0.00000000 0.00000000 -0.40481803
|
|
38 9.37834821 2.76077253 0.00000000 0.00000000 -1.35654127
|
|
39 3.75085475 1.05371860 0.00000000 0.00000000 -0.48808728
|
|
40 0.00000000 0.00000000 -1.06518672 -0.84003954 0.00000000
|
|
41 0.00000000 0.00000000 0.84003954 -1.06518672 0.00000000
|
|
42 -0.20536976 1.01466781 0.00000000 0.00000000 0.46976016
|
|
43 0.00000000 0.00000000 7.04078890 5.55258621 0.00000000
|
|
44 0.00000000 -0.00000000 -5.55258621 7.04078890 -0.00000000
|
|
45 1.46169540 -6.77478341 0.00000000 -0.00000000 -3.12730078
|
|
46 0.00000000 0.00000000 -0.52059919 -0.41056079 0.00000000
|
|
47 0.00000000 0.00000000 0.41056079 -0.52059919 0.00000000
|
|
48 -0.09870595 0.49888115 0.00000000 0.00000000 0.20954916
|
|
49 0.55444377 0.18268564 0.00000000 0.00000000 -0.09182228
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00032382 0.00025538 0.00000000
|
|
52 0.55444377 0.18268564 0.00000000 0.00000000 -0.09182228
|
|
53 0.00000000 0.00000000 -0.00025538 0.00032382 0.00000000
|
|
54 0.56034844 0.17566949 0.00000000 0.00000000 -0.10007014
|
|
55 -0.92602217 -0.28214500 0.00000000 0.00000000 0.13438447
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00026304 -0.00020744 0.00000000
|
|
58 -0.92602217 -0.28214500 0.00000000 0.00000000 0.13438447
|
|
59 0.00000000 0.00000000 0.00020744 -0.00026304 0.00000000
|
|
60 -0.93024133 -0.27777168 0.00000000 0.00000000 0.14421021
|
|
61 0.00000000 0.00000000 -3.94814032 -3.11362687 0.00000000
|
|
62 0.00000000 0.00000000 1.39245627 -1.76566203 0.00000000
|
|
63 -0.37263629 1.70297474 0.00000000 0.00000000 0.78756661
|
|
64 0.00000000 0.00000000 -1.76566203 -1.39245627 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -1.76560645 -1.39241244 0.00000000
|
|
67 0.00000000 0.00000000 3.11362687 -3.94814032 0.00000000
|
|
68 -0.37263629 1.70297474 0.00000000 0.00000000 0.78756661
|
|
69 0.00000000 0.00000000 1.39241244 -1.76560645 0.00000000
|
|
70 -0.83199888 3.80608323 0.00000000 0.00000000 1.76072236
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.61542317 53.05674313 55.31449842
|
|
2 0.00000000 0.00000000 0.10615689 -25.74814851 -26.76456719
|
|
3 0.00000000 0.00000000 0.50206889 -31.21620419 -32.71425196
|
|
4 0.00000000 0.00000000 0.09170941 -14.96728811 -15.46320896
|
|
5 0.74025118 -1.12289158 0.00000000 0.00000000 0.00000000
|
|
6 -1.12289158 -0.74025118 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.28335472 0.04016761 0.02580250
|
|
8 -4.91786716 7.45994305 0.00000000 0.00000000 0.00000000
|
|
9 7.45994305 4.91786716 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.11753115 -0.15035821 -0.09668259
|
|
11 0.36436303 -0.55270453 0.00000000 0.00000000 0.00000000
|
|
12 -0.55270453 -0.36436303 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.65530659 -0.00103952 0.05032764
|
|
14 0.00000000 0.00000000 0.01812410 3.44596138 3.57656187
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00029574 0.00044860 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.01812410 3.44596138 3.57656187
|
|
18 0.00044860 0.00029574 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.04634684 3.44560557 3.57289677
|
|
20 0.00000000 0.00000000 -0.04395174 3.19368987 3.36110215
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00023927 -0.00036294 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.04395174 3.19368987 3.36110215
|
|
24 -0.00036294 -0.00023927 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.06787747 3.19003509 3.37148034
|
|
26 2.75798066 -4.18359789 0.00000000 0.00000000 0.00000000
|
|
27 -1.87096185 -1.23340645 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -2.01050330 0.03260082 0.01691982
|
|
29 1.23340645 -1.87096185 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.23345608 -1.87103713 0.00000000 0.00000000 0.00000000
|
|
32 -4.18359789 -2.75798066 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -2.01050330 0.03260082 0.01691982
|
|
34 -1.87103713 -1.23345608 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.50044701 0.07421812 0.03755991
|
|
36 0.00000000 0.00000000 0.00882150 54.56505274 -53.82363936
|
|
37 0.00000000 0.00000000 0.01769866 -26.47854992 26.04177827
|
|
38 0.00000000 0.00000000 -0.09476694 -32.10909336 31.83770555
|
|
39 0.00000000 0.00000000 0.07455692 -15.38872911 15.04257131
|
|
40 -0.12834369 0.19468534 0.00000000 0.00000000 0.00000000
|
|
41 0.19468534 0.12834369 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.88740612 -0.04084367 0.02469032
|
|
43 0.81319445 -1.23353968 0.00000000 0.00000000 0.00000000
|
|
44 -1.23353968 -0.81319445 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 5.35783208 0.15286696 -0.09252419
|
|
46 -0.06409889 0.09723200 0.00000000 0.00000000 0.00000000
|
|
47 0.09723200 0.06409889 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.46460264 -0.00034336 0.05034076
|
|
49 0.00000000 0.00000000 0.01319273 3.54367570 -3.47996038
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00163038 0.00247313 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.01319273 3.54367570 -3.47996038
|
|
53 0.00247313 0.00163038 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.02259631 3.54321781 -3.47630949
|
|
55 0.00000000 0.00000000 -0.00051229 3.28571617 -3.27168461
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00133426 -0.00202395 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.00051229 3.28571617 -3.27168461
|
|
59 -0.00202395 -0.00133426 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.03007349 3.28235504 -3.28215570
|
|
61 -0.45141919 0.68476055 0.00000000 0.00000000 0.00000000
|
|
62 0.30623423 0.20188080 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.31147439 -0.03303047 0.01602131
|
|
64 -0.20188080 0.30623423 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.20216218 0.30666106 0.00000000 0.00000000 0.00000000
|
|
67 0.68476055 0.45141919 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.31147439 -0.03303047 0.01602131
|
|
69 0.30666106 0.20216218 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -2.93885003 -0.07517513 0.03551047
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993142
|
|
2 0.04680220
|
|
3 0.24982508
|
|
4 0.35391942
|
|
5 0.45059597
|
|
6 0.47694795
|
|
7 0.47694795
|
|
8 0.54599414
|
|
9 0.54599414
|
|
10 0.62160609
|
|
11 1.12656350
|
|
12 1.22266082
|
|
13 1.78201080
|
|
14 1.82280558
|
|
15 1.82280558
|
|
16 1.89726282
|
|
17 1.89726282
|
|
18 1.97514452
|
|
19 2.06811312
|
|
20 2.06811312
|
|
21 2.06833682
|
|
22 2.06833682
|
|
23 2.08655332
|
|
24 2.11288015
|
|
25 2.11288015
|
|
26 2.11301453
|
|
27 2.11301453
|
|
28 2.13724232
|
|
29 3.05056204
|
|
30 3.14049552
|
|
31 4.39639430
|
|
32 4.42730002
|
|
33 4.42730002
|
|
34 4.48309525
|
|
35 4.48309525
|
|
36 4.58970068
|
|
37 6.05495568
|
|
38 6.05495568
|
|
39 6.05495680
|
|
40 6.05495680
|
|
41 6.05495992
|
|
42 6.05495992
|
|
43 6.05524021
|
|
44 6.08664783
|
|
45 6.08664783
|
|
46 6.08664812
|
|
47 6.08664812
|
|
48 6.08664856
|
|
49 6.08664856
|
|
50 6.08692018
|
|
51 8.12077600
|
|
52 8.12077600
|
|
53 8.12079725
|
|
54 8.12079725
|
|
55 8.12407901
|
|
56 8.16490318
|
|
57 8.16490318
|
|
58 8.16492468
|
|
59 8.16492468
|
|
60 8.16877702
|
|
61 9.63503297
|
|
62 9.69046050
|
|
63 9.69919474
|
|
64 9.69919474
|
|
65 9.70902928
|
|
66 9.74439136
|
|
67 9.74439136
|
|
68 9.78952570
|
|
69 22.22440646
|
|
70 22.65742670
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993142
|
|
2 0.04680220
|
|
3 0.24982508
|
|
4 0.35391942
|
|
5 0.45059597
|
|
6 0.47694795
|
|
7 0.47694795
|
|
8 0.54599414
|
|
9 0.54599414
|
|
10 0.62160609
|
|
11 1.12656350
|
|
12 1.22266082
|
|
13 1.78201080
|
|
14 1.82280558
|
|
15 1.82280558
|
|
16 1.89726282
|
|
17 1.89726282
|
|
18 1.97514452
|
|
19 2.06811312
|
|
20 2.06811312
|
|
21 2.06833682
|
|
22 2.06833682
|
|
23 2.08655332
|
|
24 2.11288015
|
|
25 2.11288015
|
|
26 2.11301453
|
|
27 2.11301453
|
|
28 2.13724232
|
|
29 3.05056204
|
|
30 3.14049552
|
|
31 4.39639430
|
|
32 4.42730002
|
|
33 4.42730002
|
|
34 4.48309525
|
|
35 4.48309525
|
|
36 4.58970068
|
|
37 6.05495568
|
|
38 6.05495568
|
|
39 6.05495680
|
|
40 6.05495680
|
|
41 6.05495992
|
|
42 6.05495992
|
|
43 6.05524021
|
|
44 6.08664783
|
|
45 6.08664783
|
|
46 6.08664812
|
|
47 6.08664812
|
|
48 6.08664856
|
|
49 6.08664856
|
|
50 6.08692018
|
|
51 8.12077600
|
|
52 8.12077600
|
|
53 8.12079725
|
|
54 8.12079725
|
|
55 8.12407901
|
|
56 8.16490318
|
|
57 8.16490318
|
|
58 8.16492468
|
|
59 8.16492468
|
|
60 8.16877702
|
|
61 9.63503297
|
|
62 9.69046050
|
|
63 9.69919474
|
|
64 9.69919474
|
|
65 9.70902928
|
|
66 9.74439136
|
|
67 9.74439136
|
|
68 9.78952570
|
|
69 22.22440646
|
|
70 22.65742670
|
|
|
|
Total CPU time for UHF = 1.417 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.564 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.379007 | 10.313317 |
|
|
| 2 | 0.379531 | 10.327555 |
|
|
| 3 | 0.476705 | 12.971791 |
|
|
| 4 | 0.478717 | 13.026548 |
|
|
| 5 | 0.583591 | 15.880330 |
|
|
| 6 | 0.595320 | 16.199472 |
|
|
| 7 | 0.595320 | 16.199472 |
|
|
| 8 | 0.596468 | 16.230729 |
|
|
| 9 | 0.602855 | 16.404511 |
|
|
| 10 | 0.602855 | 16.404511 |
|
|
| 11 | 0.724421 | 19.712511 |
|
|
| 12 | 0.725400 | 19.739139 |
|
|
| 13 | 0.889009 | 24.191161 |
|
|
| 14 | 0.889009 | 24.191161 |
|
|
| 15 | 0.889168 | 24.195481 |
|
|
| 16 | 0.889168 | 24.195481 |
|
|
| 17 | 0.910507 | 24.776163 |
|
|
| 18 | 0.912262 | 24.823926 |
|
|
| 19 | 1.226185 | 33.366198 |
|
|
| 20 | 1.226299 | 33.369295 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.497651 0.247656 0.062662
|
|
3 -0.000000 0.000000 -0.302587 0.091559 0.029098
|
|
4 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 1.198491 1.436381 0.558840
|
|
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 -1.239408 0.501063 0.000000 1.787198 0.718280
|
|
10 0.501063 1.239408 0.000000 1.787198 0.718280
|
|
11 -0.000000 -0.000000 0.239288 0.057259 0.027653
|
|
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
13 -0.009487 0.005680 0.000000 0.000122 0.000072
|
|
14 -0.005680 -0.009487 -0.000000 0.000122 0.000072
|
|
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 0.143732 0.020659 0.012564
|
|
19 -0.000000 0.000000 0.004125 0.000017 0.000014
|
|
20 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.313317 eV f = 0.0000 <S**2> = 0.2758
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.688959
|
|
1A -> 3A = -0.139932
|
|
1B -> 2B = 0.688959
|
|
1B -> 3B = 0.139932
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.327555 eV f = 0.0627 <S**2> = 0.2941
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.690853
|
|
1A -> 3A = -0.118795
|
|
1B -> 2B = -0.690853
|
|
1B -> 3B = -0.118795
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.971791 eV f = 0.0291 <S**2> = 0.9504
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.107720
|
|
1A -> 3A = 0.689953
|
|
1B -> 2B = -0.107720
|
|
1B -> 3B = 0.689953
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.026548 eV f = 0.0000 <S**2> = 0.9505
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-------------------------------------------------------------
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1A -> 2A = 0.133013
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1A -> 3A = -0.687407
|
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1B -> 2B = -0.133013
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1B -> 3B = 0.687407
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|
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Excitation n. 5: 15.880330 eV f = 0.5588 <S**2> = 0.9184
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1A -> 4A = 0.396920
|
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1A -> 5A = -0.528126
|
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1A -> 10A = 0.220376
|
|
1B -> 4B = -0.396920
|
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1B -> 5B = -0.528126
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1B -> 10B = -0.220376
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|
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Excitation n. 6: 16.199472 eV f = 0.0000 <S**2> = 1.0033
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1A -> 6A = 0.618542
|
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1A -> 7A = -0.332244
|
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1B -> 6B = 0.695734
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|
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Excitation n. 7: 16.199472 eV f = 0.0000 <S**2> = 1.0033
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-------------------------------------------------------------
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1A -> 6A = -0.332244
|
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1A -> 7A = -0.618542
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1B -> 7B = 0.695734
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|
|
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-------------------------------------------------------------
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Excitation n. 8: 16.230729 eV f = 0.0000 <S**2> = 0.8964
|
|
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|
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1A -> 4A = 0.412206
|
|
1A -> 5A = -0.520850
|
|
1A -> 10A = 0.221621
|
|
1B -> 4B = 0.412206
|
|
1B -> 5B = 0.520850
|
|
1B -> 10B = 0.221621
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|
|
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-------------------------------------------------------------
|
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Excitation n. 9: 16.404511 eV f = 0.7183 <S**2> = 0.9976
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|
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|
|
1A -> 6A = -0.675948
|
|
1A -> 7A = 0.186988
|
|
1B -> 6B = 0.656855
|
|
1B -> 7B = -0.245788
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.404511 eV f = 0.7183 <S**2> = 0.9976
|
|
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|
|
1A -> 6A = -0.186988
|
|
1A -> 7A = -0.675948
|
|
1B -> 6B = -0.245788
|
|
1B -> 7B = -0.656855
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 19.712511 eV f = 0.0277 <S**2> = 0.8799
|
|
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|
|
1A -> 4A = -0.580667
|
|
1A -> 5A = -0.392330
|
|
1B -> 4B = 0.580667
|
|
1B -> 5B = -0.392330
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 19.739139 eV f = 0.0000 <S**2> = 0.8790
|
|
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|
|
1A -> 4A = 0.570244
|
|
1A -> 5A = 0.405940
|
|
1B -> 4B = 0.570244
|
|
1B -> 5B = -0.405940
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.191161 eV f = 0.0001 <S**2> = 1.0023
|
|
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|
|
1A -> 8A = 0.668077
|
|
1A -> 9A = -0.216180
|
|
1B -> 8B = -0.654305
|
|
1B -> 9B = -0.254845
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.191161 eV f = 0.0001 <S**2> = 1.0023
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.216180
|
|
1A -> 9A = 0.668077
|
|
1B -> 8B = 0.254845
|
|
1B -> 9B = -0.654305
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.195481 eV f = 0.0000 <S**2> = 0.9968
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.628718
|
|
1A -> 9A = -0.314497
|
|
1B -> 8B = 0.685962
|
|
1B -> 9B = 0.153784
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.195481 eV f = 0.0000 <S**2> = 0.9968
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.314497
|
|
1A -> 9A = 0.628718
|
|
1B -> 8B = -0.153784
|
|
1B -> 9B = 0.685962
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.776163 eV f = 0.0000 <S**2> = 1.0149
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.229794
|
|
1A -> 10A = 0.663350
|
|
1B -> 5B = -0.229794
|
|
1B -> 10B = 0.663350
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.823926 eV f = 0.0126 <S**2> = 0.9706
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.225978
|
|
1A -> 10A = 0.664721
|
|
1B -> 5B = 0.225978
|
|
1B -> 10B = -0.664721
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.366198 eV f = 0.0000 <S**2> = 1.0022
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.701787
|
|
1B -> 11B = 0.701787
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.369295 eV f = 0.0000 <S**2> = 0.9982
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.701562
|
|
1B -> 11B = -0.701562
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.127536
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.834 seconds
|
|
|