2610 lines
185 KiB
Plaintext
2610 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000165 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 4.986070 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 5.2912331513
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------------------
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Nuclear repulsion energy = 0.1889918610
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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 = 1.127 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 | -0.8303626701 | -0.4133089675 | 1.000000 |
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| 2 | -0.8785789321 | -0.4093958285 | 0.065955 |
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| 3 | -0.9398734752 | -0.4838116050 | 0.075046 |
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| 4 | -0.9848503005 | -0.5604446792 | 0.043596 |
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| 5 | -0.9974242965 | -0.5977609694 | 0.017939 |
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| 6 | -0.9997285841 | -0.6130519860 | 0.006873 |
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| 7 | -1.0001080350 | -0.6193508280 | 0.002677 |
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| 8 | -1.0001696145 | -0.6219744066 | 0.001140 |
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| 9 | -1.0001796693 | -0.6230689249 | 0.000480 |
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| 10 | -1.0001813250 | -0.6235244946 | 0.000201 |
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| 11 | -1.0001815995 | -0.6237135391 | 0.000083 |
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| 12 | -1.0001816452 | -0.6237917693 | 0.000035 |
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| 13 | -1.0001816528 | -0.6238240696 | 0.000014 |
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| 14 | -1.0001816541 | -0.6238373824 | 0.000006 |
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| 15 | -1.0001816543 | -0.6238428619 | 0.000002 |
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| 16 | -1.0001816543 | -0.6238451147 | 0.000001 |
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| 17 | -1.0001816543 | -0.6238460403 | 0.000000 |
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| 18 | -1.0001816543 | -0.6238464203 | 0.000000 |
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| 19 | -1.0001816543 | -0.6238465762 | 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: -1.3786087642 au
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One-electron a energy: -0.6893043821 au
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One-electron b energy: -0.6893043821 au
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Kinetic energy: 0.9974126930 au
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Kinetic a energy: 0.4987063465 au
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Kinetic b energy: 0.4987063465 au
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Potential energy: -2.3760214572 au
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Potential a energy: -1.1880107286 au
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Potential b energy: -1.1880107286 au
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-------------------------------------------------
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Two-electron energy: 0.1894352489 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.1894352489 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.8132818251 au
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Hartree aa energy: 0.3119232881 au
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Hartree ab energy: 0.1894352489 au
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Hartree bb energy: 0.3119232881 au
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Exchange energy: -0.6238465762 au
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Exchange a energy: -0.3119232881 au
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Exchange b energy: -0.3119232881 au
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-------------------------------------------------
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Electronic energy: -1.1891735153 au
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Nuclear repulsion: 0.1889918610 au
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UHF energy: -1.0001816543 au
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-------------------------------------------------
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UHF HOMO a energy: -13.602132 eV
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UHF LUMO a energy: 1.339753 eV
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UHF HOMOa-LUMOa gap: 14.941885 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.602132 eV
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UHF LUMO b energy: 1.339753 eV
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UHF HOMOb-LUMOb gap : 14.941885 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.227666
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<S**2> (exact) : 0.000000
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<S**2> : 0.990624
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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 0.01856401 0.73163825 0.05936252 -0.01034437 -0.16208080
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2 -0.00190137 0.02059080 -0.00853150 0.37980957 -0.04375167
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3 -0.00702019 -0.77646665 -0.01884103 -3.12809152 0.23995645
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4 -0.00186146 0.88170072 0.29937551 1.96100678 -0.12108308
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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 -0.00001470 -0.00268611 0.03498919 -0.06896746 0.42086374
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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 0.00077517 0.00966593 -0.13499785 0.25087399 -1.53629301
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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 0.00118074 -0.00478531 0.07356554 -0.13047686 0.84216632
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14 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222
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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 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00003913 0.00881369 -0.00389860 0.02677193 -0.00590137
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20 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648
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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 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00087154 0.07824538 0.01053756 0.33750860 -0.01016373
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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 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
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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
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00015912 -0.00391610 0.05192032 -0.10065792 0.61312647
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36 1.00942440 -0.09933053 -0.09448312 0.02588561 -0.12682569
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37 -0.00504075 0.00616216 -0.25398963 0.00554527 -0.04619997
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38 -0.00702912 -0.08430312 2.68972183 0.01815247 0.19473215
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39 -0.00236149 -0.02136270 -2.11402978 -0.28131247 0.00247221
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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
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42 -0.00041579 -0.00497020 -0.05495142 0.04407886 -0.50782491
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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
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45 0.00150730 0.01270995 0.19742033 -0.16977987 1.83506209
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 -0.00072443 -0.01683441 -0.11066942 0.08771729 -1.08775941
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49 0.00071619 0.00047795 -0.02421627 -0.00173149 0.00033424
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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 0.00000000 0.00000000
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52 0.00071619 0.00047795 -0.02421627 -0.00173149 0.00033424
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00069063 0.00173717 -0.02476418 0.00484800 -0.00444688
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55 0.00078722 0.01134488 -0.28542368 0.01700888 -0.03716357
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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 0.00000000 0.00000000
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58 0.00078722 0.01134488 -0.28542368 0.01700888 -0.03716357
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00090472 0.00704531 -0.28220049 -0.01229375 -0.01234707
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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 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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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 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00061360 -0.00651418 -0.07994409 0.06529024 -0.73701404
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.07671606
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.10522519
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71459504
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.63044524
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5 0.12488754 -0.25973949 0.09952311 0.73261683 0.00000000
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6 -0.25973949 -0.12488754 0.73261683 -0.09952311 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.61193903
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8 -0.45512581 0.94656474 -0.36245196 -2.66810794 0.00000000
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9 0.94656474 0.45512581 -2.66810794 0.36245196 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -2.22599937
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11 0.22688586 -0.47187426 0.19621405 1.44438525 0.00000000
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12 -0.47187426 -0.22688586 1.44438525 -0.19621405 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 1.32840585
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00056026
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00095189 0.00197972 0.00011570 0.00085172 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.00056026
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18 0.00197972 0.00095189 0.00085172 -0.00011570 0.00000000
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|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01021396
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.08715392
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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22 0.00422811 -0.00879357 -0.00052212 -0.00384350 0.00000000
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|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08715392
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|
24 -0.00879357 -0.00422811 -0.00384350 0.00052212 0.00000000
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|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03838820
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|
26 0.18268372 -0.37994323 0.14510380 1.06814872 0.00000000
|
|
27 -0.16991578 -0.08169864 0.47769063 -0.06489239 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
|
|
29 0.08169864 -0.16991578 0.06489239 0.47769063 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.08210552 -0.17076200 0.06484542 0.47734488 0.00000000
|
|
32 -0.37994323 -0.18268372 1.06814872 -0.14510380 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
|
|
34 -0.17076200 -0.08210552 0.47734488 -0.06484542 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.88638059
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12725731
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12095000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.78847323
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.63736211
|
|
40 0.30027824 -0.62451478 -0.03038222 -0.22365183 0.00000000
|
|
41 -0.62451478 -0.30027824 -0.22365183 0.03038222 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44642350
|
|
43 -1.08424663 2.25500205 0.10933686 0.80485854 0.00000000
|
|
44 2.25500205 1.08424663 0.80485854 -0.10933686 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.60282042
|
|
46 0.60897718 -1.26654282 -0.06892792 -0.50739728 0.00000000
|
|
47 -1.26654282 -0.60897718 -0.50739728 0.06892792 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.05776012
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021651
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00035576 -0.00073989 0.00034057 0.00250703 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021651
|
|
53 -0.00073989 -0.00035576 0.00250703 -0.00034057 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01272474
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10456963
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00162307 0.00337565 -0.00157751 -0.01161249 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10456963
|
|
59 0.00337565 0.00162307 -0.01161249 0.00157751 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03916867
|
|
61 0.43715989 -0.90919946 -0.04401089 -0.32397617 0.00000000
|
|
62 -0.40660636 -0.19550385 -0.14488655 0.01968227 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
|
|
64 0.19550385 -0.40660636 -0.01968227 -0.14488655 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.19566136 -0.40693395 -0.01953912 -0.14383280 0.00000000
|
|
67 -0.90919946 -0.43715989 -0.32397617 0.04401089 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
|
|
69 -0.40693395 -0.19566136 -0.14383280 0.01953912 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.64317085
|
|
11 12 13 14 15
|
|
1 1.06626063 2.79812164 0.00000000 0.00000000 0.23339707
|
|
2 0.41694867 1.22113311 0.00000000 0.00000000 0.06759358
|
|
3 -2.29655955 -6.31434421 0.00000000 0.00000000 -0.44824600
|
|
4 0.06730343 0.65568530 0.00000000 0.00000000 -0.07979254
|
|
5 0.00000000 0.00000000 0.62136476 -0.46258371 0.00000000
|
|
6 0.00000000 0.00000000 -0.46258371 -0.62136476 0.00000000
|
|
7 0.00612360 -0.01302995 0.00000000 0.00000000 0.77430536
|
|
8 0.00000000 0.00000000 -2.34161626 1.74324908 0.00000000
|
|
9 0.00000000 0.00000000 1.74324908 2.34161626 0.00000000
|
|
10 -0.01035564 0.04498523 0.00000000 0.00000000 -2.94985000
|
|
11 0.00000000 0.00000000 0.39784974 -0.29618482 0.00000000
|
|
12 0.00000000 0.00000000 -0.29618482 -0.39784974 0.00000000
|
|
13 0.03428914 0.03674791 0.00000000 0.00000000 0.41296916
|
|
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9 -0.01618530 -0.10694072 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.39710540
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11 0.02634208 -0.00398683 0.00000000 0.00000000 0.00000000
|
|
12 0.00398683 0.02634208 0.00000000 0.00000000 0.00000000
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|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.09719525
|
|
14 0.00000000 0.00000000 0.00000870 0.00933432 -0.30798787
|
|
15 0.00000000 0.00000000 0.01077835 -0.00001005 0.00000000
|
|
16 0.16900161 -0.02557811 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.00000870 -0.00933432 -0.30798787
|
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18 0.02557811 0.16900161 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.65673623
|
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20 0.00000000 0.00000000 -0.00000412 -0.00442270 0.16099454
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21 0.00000000 0.00000000 -0.00510690 0.00000476 0.00000000
|
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22 -0.08005902 0.01211680 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 0.00000412 0.00442270 0.16099454
|
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24 -0.01211680 -0.08005902 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.29588927
|
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26 0.03704607 -0.00560686 0.00000000 0.00000000 0.00000000
|
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27 0.00250746 0.01656751 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.00000004 0.00004366 0.06406488
|
|
29 0.01656751 -0.00250746 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00005042 -0.00000005 0.00000000
|
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31 0.01747166 -0.00264431 0.00000000 0.00000000 0.00000000
|
|
32 0.00560686 0.03704607 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.00000004 -0.00004366 0.06406488
|
|
34 0.00264431 0.01747166 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14843081
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.47402213
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.20022388
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.19294647
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.16582173
|
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40 0.00338939 -0.00051298 0.00000000 0.00000000 0.00000000
|
|
41 0.00051298 0.00338939 0.00000000 0.00000000 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.03616661
|
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43 -0.00744967 0.00112749 0.00000000 0.00000000 0.00000000
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44 -0.00112749 -0.00744967 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.07969527
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46 0.00177420 -0.00026852 0.00000000 0.00000000 0.00000000
|
|
47 0.00026852 0.00177420 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01577822
|
|
49 0.00000000 0.00000000 0.00098801 1.05980687 -0.51104766
|
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50 -0.00000000 0.00000000 1.22375956 -0.00114086 0.00000000
|
|
51 -1.19797353 0.18131127 -0.00000000 0.00000000 0.00000000
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|
52 0.00000000 0.00000000 -0.00098801 -1.05980687 -0.51104766
|
|
53 -0.18131127 -1.19797353 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.04583976
|
|
55 0.00000000 0.00000000 -0.00048139 -0.51636660 0.25833433
|
|
56 0.00000000 0.00000000 -0.59624879 0.00055586 0.00000000
|
|
57 0.58370591 -0.08834290 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.00048139 0.51636660 0.25833433
|
|
59 0.08834290 0.58370591 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.50214529
|
|
61 0.00253863 -0.00038422 0.00000000 0.00000000 0.00000000
|
|
62 0.00017183 0.00113531 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -0.00000002 -0.00002245 -0.01332670
|
|
64 0.00113531 -0.00017183 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 -0.00002592 0.00000002 0.00000000
|
|
66 0.00103560 -0.00015674 0.00000000 0.00000000 0.00000000
|
|
67 0.00038422 0.00253863 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.00000002 0.00002245 -0.01332670
|
|
69 0.00015674 0.00103560 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02558940
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.53944466
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.20815080
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.30083226
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.09591381
|
|
5 0.00000000 0.00000000 -0.00165021 0.00901197 0.00000000
|
|
6 0.00000000 0.00000000 -0.00901197 -0.00165021 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.21467757
|
|
8 0.00000000 0.00000000 0.00392802 -0.02145140 0.00000000
|
|
9 0.00000000 0.00000000 0.02145140 0.00392802 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.56683811
|
|
11 0.00000000 0.00000000 -0.00101492 0.00554258 0.00000000
|
|
12 0.00000000 0.00000000 -0.00554258 -0.00101492 0.00000000
|
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.15336979
|
|
14 -0.00685034 -1.05943882 0.00000000 0.00000000 -0.52868479
|
|
15 -1.22333458 0.00791009 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.21819230 -1.19157395 0.00000000
|
|
17 0.00685034 1.05943882 0.00000000 0.00000000 -0.52868479
|
|
18 0.00000000 0.00000000 1.19157395 0.21819230 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 1.03239420
|
|
20 0.00332248 0.51383749 0.00000000 0.00000000 0.24973724
|
|
21 0.59332843 -0.00383647 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.10592582 0.57847344 0.00000000
|
|
23 -0.00332248 -0.51383749 0.00000000 0.00000000 0.24973724
|
|
24 0.00000000 0.00000000 -0.57847344 -0.10592582 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.53278465
|
|
26 0.00000000 0.00000000 -0.00132545 0.00723844 0.00000000
|
|
27 0.00000000 0.00000000 -0.00323713 -0.00059276 0.00000000
|
|
28 -0.00000015 -0.00002378 0.00000000 0.00000000 -0.08735653
|
|
29 0.00000000 0.00000000 -0.00059276 0.00323713 0.00000000
|
|
30 -0.00002746 0.00000018 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00065471 0.00357544 0.00000000
|
|
32 0.00000000 0.00000000 -0.00723844 -0.00132545 0.00000000
|
|
33 0.00000015 0.00002378 0.00000000 0.00000000 -0.08735653
|
|
34 0.00000000 0.00000000 -0.00357544 -0.00065471 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.21360209
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.86087679
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.33715444
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.44868151
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.19513037
|
|
40 0.00000000 0.00000000 0.00793042 -0.04330894 0.00000000
|
|
41 0.00000000 0.00000000 0.04330894 0.00793042 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.25225656
|
|
43 0.00000000 0.00000000 -0.01805770 0.09861521 0.00000000
|
|
44 0.00000000 0.00000000 -0.09861521 -0.01805770 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.64717716
|
|
46 0.00000000 0.00000000 0.00472728 -0.02581626 0.00000000
|
|
47 0.00000000 0.00000000 0.02581626 0.00472728 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.17715646
|
|
49 0.00006080 0.00940259 0.00000000 0.00000000 0.33681728
|
|
50 0.01085717 -0.00007020 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.03102153 -0.16941225 0.00000000
|
|
52 -0.00006080 -0.00940259 0.00000000 0.00000000 0.33681728
|
|
53 0.00000000 0.00000000 0.16941225 0.03102153 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.63658428
|
|
55 -0.00003029 -0.00468471 0.00000000 0.00000000 -0.15034620
|
|
56 -0.00540944 0.00003498 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.01547231 0.08449614 0.00000000
|
|
58 0.00003029 0.00468471 0.00000000 0.00000000 -0.15034620
|
|
59 0.00000000 0.00000000 -0.08449614 -0.01547231 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.35147161
|
|
61 0.00000000 0.00000000 0.00593186 -0.03239462 0.00000000
|
|
62 0.00000000 0.00000000 0.01448731 0.00265281 0.00000000
|
|
63 0.00000028 0.00004264 0.00000000 0.00000000 -0.09800469
|
|
64 0.00000000 0.00000000 0.00265281 -0.01448731 0.00000000
|
|
65 0.00004923 -0.00000032 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00282443 -0.01542456 0.00000000
|
|
67 0.00000000 0.00000000 0.03239462 0.00593186 0.00000000
|
|
68 -0.00000028 -0.00004264 0.00000000 0.00000000 -0.09800469
|
|
69 0.00000000 0.00000000 0.01542456 0.00282443 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.23771821
|
|
61 62 63 64 65
|
|
1 -4.24748980 -0.00000000 0.00000000 -13.41439984 0.00000000
|
|
2 1.02077321 0.00000000 -0.00000000 2.99766637 -0.00000000
|
|
3 2.69622823 0.00000000 -0.00000000 8.90591208 -0.00000000
|
|
4 1.17867515 0.00000000 -0.00000000 3.54754551 -0.00000000
|
|
5 0.00000000 0.24856636 0.09024592 0.00000000 0.18258788
|
|
6 0.00000000 -0.09024592 0.24856636 0.00000000 -1.32476942
|
|
7 -0.13354564 0.00000000 0.00000000 0.10897894 0.00000000
|
|
8 0.00000000 -1.76970188 -0.64251804 0.00000000 -1.20852196
|
|
9 0.00000000 0.64251804 -1.76970188 -0.00000000 8.76845141
|
|
10 0.81569840 0.00000000 0.00000000 -0.58093587 -0.00000000
|
|
11 0.00000000 0.11375742 0.04130142 0.00000000 0.09019303
|
|
12 0.00000000 -0.04130142 0.11375742 0.00000000 -0.65439703
|
|
13 -0.07449349 0.00000000 0.00000000 0.07988773 0.00000000
|
|
14 0.13375112 0.00000000 0.00000000 0.55824626 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.01468727 0.00533245 0.00000000 -0.00061701
|
|
17 0.13375112 0.00000000 0.00000000 0.55824626 0.00000000
|
|
18 0.00000000 -0.00533245 0.01468727 0.00000000 0.00447671
|
|
19 0.20256863 0.00000000 0.00000000 0.49760880 0.00000000
|
|
20 -0.23249818 0.00000000 0.00000000 -0.90274482 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.01235661 -0.00448626 0.00000000 0.00052112
|
|
23 -0.23249818 0.00000000 0.00000000 -0.90274482 0.00000000
|
|
24 0.00000000 0.00448626 -0.01235661 0.00000000 -0.00378101
|
|
25 -0.28893600 0.00000000 0.00000000 -0.85027116 0.00000000
|
|
26 0.00000000 1.01059762 0.36691332 0.00000000 0.67706451
|
|
27 0.00000000 -0.16408863 0.45195300 0.00000000 -2.19691575
|
|
28 -0.19072174 0.00000000 0.00000000 0.12821857 0.00000000
|
|
29 0.00000000 0.45195300 0.16408863 0.00000000 0.30279245
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.44797298 0.16264362 0.00000000 0.30295381
|
|
32 0.00000000 -0.36691332 1.01059762 0.00000000 -4.91245295
|
|
33 -0.19072174 0.00000000 0.00000000 0.12821857 0.00000000
|
|
34 0.00000000 -0.16264362 0.44797298 0.00000000 -2.19808650
|
|
35 -0.45211473 0.00000000 0.00000000 0.30744965 0.00000000
|
|
36 -14.20998198 0.00000000 -0.00000000 3.94161948 -0.00000000
|
|
37 3.20629062 0.00000000 0.00000000 -0.82245757 0.00000000
|
|
38 9.39804411 0.00000000 0.00000000 -2.70623743 0.00000000
|
|
39 3.76411893 0.00000000 0.00000000 -1.00751815 0.00000000
|
|
40 0.00000000 1.25633680 0.45613279 0.00000000 -0.04760176
|
|
41 0.00000000 -0.45613279 1.25633680 0.00000000 0.34537537
|
|
42 0.05273255 0.00000000 0.00000000 0.52119480 0.00000000
|
|
43 0.00000000 -8.30901818 -3.01671943 0.00000000 0.29699858
|
|
44 0.00000000 3.01671943 -8.30901818 -0.00000000 -2.15487819
|
|
45 -0.35175683 0.00000000 0.00000000 -3.22485270 -0.00000000
|
|
46 0.00000000 0.61297092 0.22254871 0.00000000 -0.02456497
|
|
47 0.00000000 -0.22254871 0.61297092 0.00000000 0.17823154
|
|
48 0.02561042 0.00000000 0.00000000 0.27678626 0.00000000
|
|
49 0.56395040 0.00000000 0.00000000 -0.19918332 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.00239808 -0.00087066 0.00000000 -0.00208387
|
|
52 0.56395040 0.00000000 0.00000000 -0.19918332 0.00000000
|
|
53 0.00000000 0.00087066 -0.00239808 0.00000000 0.01511955
|
|
54 0.57247569 0.00000000 0.00000000 -0.11740891 0.00000000
|
|
55 -0.92847163 0.00000000 0.00000000 0.30674829 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00205690 0.00074679 0.00000000 0.00178715
|
|
58 -0.92847163 0.00000000 0.00000000 0.30674829 0.00000000
|
|
59 0.00000000 -0.00074679 0.00205690 0.00000000 -0.01296667
|
|
60 -0.93551601 0.00000000 0.00000000 0.23741860 0.00000000
|
|
61 0.00000000 4.66051726 1.69207392 0.00000000 -0.16382383
|
|
62 0.00000000 -0.75671846 2.08424668 0.00000000 0.53156995
|
|
63 0.08708753 0.00000000 0.00000000 0.78435342 0.00000000
|
|
64 0.00000000 2.08424668 0.75671846 0.00000000 -0.07326424
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 2.08353228 0.75645909 0.00000000 -0.07384408
|
|
67 0.00000000 -1.69207392 4.66051726 0.00000000 1.18862654
|
|
68 0.08708753 0.00000000 0.00000000 0.78435342 0.00000000
|
|
69 0.00000000 -0.75645909 2.08353228 0.00000000 0.53577696
|
|
70 0.19833088 0.00000000 0.00000000 1.78321712 0.00000000
|
|
66 67 68 69 70
|
|
1 -0.00000000 4.58116336 0.14819248 -52.52507820 -55.98046299
|
|
2 0.00000000 -0.96262755 -0.01851557 25.52443440 27.04103012
|
|
3 0.00000000 -3.07869282 -0.17662851 30.81748094 33.20579001
|
|
4 0.00000000 -1.13009290 0.03372550 14.84747969 15.61666748
|
|
5 1.32476942 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.18258788 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.14871746 1.49228004 -0.00222254 -0.01251824
|
|
8 -8.76845141 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -1.20852196 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -0.69425071 -9.47283222 -0.00247186 0.05768138
|
|
11 0.65439703 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.09019303 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.14478897 0.76335639 -0.02222007 0.00001053
|
|
14 0.00000000 -0.17978255 0.00580476 -3.42194664 -3.60440715
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00447671 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.17978255 0.00580476 -3.42194664 -3.60440715
|
|
18 -0.00061701 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.27531851 -0.02174660 -3.38615740 -3.63914892
|
|
20 0.00000000 0.27231170 0.01040650 -3.12478105 -3.44545963
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00378101 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.27231170 0.01040650 -3.12478105 -3.44545963
|
|
24 0.00052112 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.35961998 0.03445863 -3.18222428 -3.39108455
|
|
26 4.91245295 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.30279245 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.14097886 2.34865428 0.01427828 -0.02457724
|
|
29 2.19691575 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 2.19808650 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.67706451 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.14097886 2.34865428 0.01427828 -0.02457724
|
|
34 0.30295381 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.34559277 5.25558081 0.00557097 -0.02833842
|
|
36 0.00000000 -0.89671364 -1.04699995 -55.45798153 53.07283453
|
|
37 0.00000000 0.16449029 0.17495110 26.94154343 -25.62898482
|
|
38 0.00000000 0.70329286 0.72804229 32.55848201 -31.49998620
|
|
39 0.00000000 0.14483768 0.20432294 15.66521947 -14.79493428
|
|
40 -0.34537537 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.04760176 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 1.43631431 0.02209550 0.00285979 -0.01234425
|
|
43 2.15487819 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.29699858 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -9.04427588 0.12017329 -0.00055660 0.05754392
|
|
46 -0.17823154 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.02456497 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.73526548 0.08289311 0.02215948 0.00122039
|
|
49 0.00000000 0.03318987 0.03686290 -3.61090983 3.41527398
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01511955 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.03318987 0.03686290 -3.61090983 3.41527398
|
|
53 -0.00208387 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.05170748 0.13448476 -3.57708721 3.45184600
|
|
55 0.00000000 -0.06849177 -0.03864296 -3.30583596 3.27263931
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01296667 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.06849177 -0.03864296 -3.30583596 3.27263931
|
|
59 0.00178715 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -0.08556767 -0.12920893 -3.36023849 3.21528138
|
|
61 -1.18862654 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.07326424 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -0.00000000 2.24124576 -0.06288036 -0.01294194 -0.02526208
|
|
64 -0.53156995 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.53577696 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.16382383 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.00000000 2.24124576 -0.06288036 -0.01294194 -0.02526208
|
|
69 -0.07384408 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00000000 5.01151738 -0.10793240 -0.00406711 -0.02850273
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
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1 2 3 4 5
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1 -1.00942440 0.09933053 0.09448312 -0.02588561 0.12682569
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2 0.00504075 -0.00616216 0.25398963 -0.00554527 0.04619997
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3 0.00702912 0.08430312 -2.68972183 -0.01815247 -0.19473215
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4 0.00236149 0.02136270 2.11402978 0.28131247 -0.00247221
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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 -0.00041579 -0.00497020 -0.05495142 0.04407886 -0.50782491
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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 0.00150730 0.01270995 0.19742033 -0.16977987 1.83506209
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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 -0.00072443 -0.01683441 -0.11066942 0.08771729 -1.08775941
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14 -0.00071619 -0.00047795 0.02421627 0.00173149 -0.00033424
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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 -0.00071619 -0.00047795 0.02421627 0.00173149 -0.00033424
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00069063 -0.00173717 0.02476418 -0.00484800 0.00444688
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20 -0.00078722 -0.01134488 0.28542368 -0.01700888 0.03716357
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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 -0.00078722 -0.01134488 0.28542368 -0.01700888 0.03716357
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.00090472 -0.00704531 0.28220049 0.01229375 0.01234707
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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 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
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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
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
|
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00061360 -0.00651418 -0.07994409 0.06529024 -0.73701404
|
|
36 -0.01856401 -0.73163825 -0.05936252 0.01034437 0.16208080
|
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37 0.00190137 -0.02059080 0.00853150 -0.37980957 0.04375167
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38 0.00702019 0.77646665 0.01884103 3.12809152 -0.23995645
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39 0.00186146 -0.88170072 -0.29937551 -1.96100678 0.12108308
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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
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42 -0.00001470 -0.00268611 0.03498919 -0.06896746 0.42086374
|
|
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
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45 0.00077517 0.00966593 -0.13499785 0.25087399 -1.53629301
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00118074 -0.00478531 0.07356554 -0.13047686 0.84216632
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49 -0.00014599 -0.00877329 -0.00166944 -0.02610991 -0.00063222
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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 0.00000000 0.00000000
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52 -0.00014599 -0.00877329 -0.00166944 -0.02610991 -0.00063222
|
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 -0.00003913 -0.00881369 0.00389860 -0.02677193 0.00590137
|
|
55 -0.00005570 -0.07849062 0.01349745 -0.34101638 0.04274648
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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 0.00000000 0.00000000
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58 -0.00005570 -0.07849062 0.01349745 -0.34101638 0.04274648
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
60 -0.00087154 -0.07824538 -0.01053756 -0.33750860 0.01016373
|
|
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 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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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 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00015912 -0.00391610 0.05192032 -0.10065792 0.61312647
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6 7 8 9 10
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.12725731
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.12095000
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|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.78847323
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.63736211
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5 0.05748977 -0.69056546 -0.05101916 -0.21986420 0.00000000
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6 -0.69056546 -0.05748977 -0.21986420 0.05101916 0.00000000
|
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.44642350
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8 -0.20758445 2.49349829 0.18360326 0.79122795 0.00000000
|
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9 2.49349829 0.20758445 0.79122795 -0.18360326 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.60282042
|
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11 0.11659173 -1.40049645 -0.11574679 -0.49880431 0.00000000
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12 -1.40049645 -0.11659173 -0.49880431 0.11574679 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 1.05776012
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00021651
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00006811 0.00081815 -0.00057190 -0.00246457 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.00021651
|
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18 0.00081815 0.00006811 -0.00246457 0.00057190 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.01272474
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.10456963
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00031075 -0.00373267 0.00264903 0.01141583 0.00000000
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23 0.00000000 0.00000000 0.00000000 0.00000000 0.10456963
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24 -0.00373267 -0.00031075 0.01141583 -0.00264903 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03916867
|
|
26 0.08369645 -1.00535930 -0.07390501 -0.31848950 0.00000000
|
|
27 -0.44961035 -0.03743019 -0.14243284 0.03305133 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
|
|
29 0.03743019 -0.44961035 -0.03305133 -0.14243284 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.03746035 -0.44997259 -0.03281095 -0.14139693 0.00000000
|
|
32 -1.00535930 -0.08369645 -0.31848950 0.07390501 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
|
|
34 -0.44997259 -0.03746035 -0.14139693 0.03281095 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.64317085
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.07671606
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10522519
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.71459504
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.63044524
|
|
40 0.02391035 -0.28721037 0.16712358 0.72020968 0.00000000
|
|
41 -0.28721037 -0.02391035 0.72020968 -0.16712358 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.61193903
|
|
43 -0.08713612 1.04667646 -0.60864523 -2.62292249 0.00000000
|
|
44 1.04667646 0.08713612 -2.62292249 0.60864523 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.22599937
|
|
46 0.04343843 -0.52178119 0.32949124 1.41992402 0.00000000
|
|
47 -0.52178119 -0.04343843 1.41992402 -0.32949124 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.32840585
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00056026
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00018224 -0.00218911 -0.00019429 -0.00083730 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00056026
|
|
53 -0.00218911 -0.00018224 -0.00083730 0.00019429 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01021396
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08715392
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00080949 0.00972361 0.00087677 0.00377841 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08715392
|
|
59 0.00972361 0.00080949 0.00377841 -0.00087677 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03838820
|
|
61 0.03497571 -0.42012724 0.24366466 1.05005920 0.00000000
|
|
62 -0.18788661 -0.01564161 0.46960075 -0.10897015 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
|
|
64 0.01564161 -0.18788661 0.10897015 0.46960075 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.01571951 -0.18882234 0.10889128 0.46926086 0.00000000
|
|
67 -0.42012724 -0.03497571 1.05005920 -0.24366466 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
|
|
69 -0.18882234 -0.01571951 0.46926086 -0.10889128 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.88638059
|
|
11 12 13 14 15
|
|
1 -2.71594948 1.01830817 0.00000000 0.00000000 -0.11282128
|
|
2 -1.21714783 0.50338183 0.00000000 0.00000000 -0.12885673
|
|
3 6.34724723 -2.46327797 0.00000000 0.00000000 0.42341289
|
|
4 -0.66501223 0.41374921 0.00000000 0.00000000 -0.11632399
|
|
5 0.00000000 0.00000000 0.48781181 -2.03062044 0.00000000
|
|
6 0.00000000 0.00000000 -2.03062044 -0.48781181 0.00000000
|
|
7 0.01163668 0.00791955 0.00000000 0.00000000 -1.83591844
|
|
8 0.00000000 0.00000000 -1.85167852 7.70800573 0.00000000
|
|
9 0.00000000 0.00000000 7.70800573 1.85167852 0.00000000
|
|
10 -0.05044946 -0.04319298 0.00000000 0.00000000 6.98779781
|
|
11 0.00000000 0.00000000 0.34995995 -1.45678272 0.00000000
|
|
12 0.00000000 0.00000000 -1.45678272 -0.34995995 0.00000000
|
|
13 -0.03373399 0.02418061 0.00000000 0.00000000 -1.32289293
|
|
14 -0.05469423 0.02598016 0.00000000 0.00000000 -0.00802946
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00146585 0.00610193 0.00000000
|
|
17 -0.05469423 0.02598016 0.00000000 0.00000000 -0.00802946
|
|
18 0.00000000 0.00000000 0.00610193 0.00146585 0.00000000
|
|
19 -0.06205149 0.00819196 0.00000000 0.00000000 0.01469297
|
|
20 -0.92293368 0.31108008 0.00000000 0.00000000 0.00627892
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00953007 -0.03967095 0.00000000
|
|
23 -0.92293368 0.31108008 0.00000000 0.00000000 0.00627892
|
|
24 0.00000000 0.00000000 -0.03967095 -0.00953007 0.00000000
|
|
25 -0.88406513 0.40743691 0.00000000 0.00000000 -0.14550632
|
|
26 0.00000000 0.00000000 0.72109187 -3.00169832 0.00000000
|
|
27 0.00000000 0.00000000 -1.34240030 -0.32248209 0.00000000
|
|
28 0.00727847 0.00181198 0.00000000 0.00000000 -1.21086272
|
|
29 0.00000000 0.00000000 0.32248209 -1.34240030 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.32267050 -1.34318461 0.00000000
|
|
32 0.00000000 0.00000000 -3.00169832 -0.72109187 0.00000000
|
|
33 0.00727847 0.00181198 0.00000000 0.00000000 -1.21086272
|
|
34 0.00000000 0.00000000 -1.34318461 -0.32267050 0.00000000
|
|
35 0.01914608 0.01203144 0.00000000 0.00000000 -2.71078227
|
|
36 -1.06626063 -2.79812164 0.00000000 0.00000000 -0.23339707
|
|
37 -0.41694867 -1.22113311 0.00000000 0.00000000 -0.06759358
|
|
38 2.29655955 6.31434421 0.00000000 0.00000000 0.44824600
|
|
39 -0.06730343 -0.65568530 0.00000000 0.00000000 0.07979254
|
|
40 0.00000000 0.00000000 0.18094399 -0.75321785 0.00000000
|
|
41 0.00000000 0.00000000 -0.75321785 -0.18094399 0.00000000
|
|
42 0.00612360 -0.01302995 0.00000000 0.00000000 0.77430536
|
|
43 0.00000000 0.00000000 -0.68188835 2.83850530 0.00000000
|
|
44 0.00000000 0.00000000 2.83850530 0.68188835 0.00000000
|
|
45 -0.01035564 0.04498523 0.00000000 0.00000000 -2.94985000
|
|
46 0.00000000 0.00000000 0.11585549 -0.48227313 0.00000000
|
|
47 0.00000000 0.00000000 -0.48227313 -0.11585549 0.00000000
|
|
48 0.03428914 0.03674791 0.00000000 0.00000000 0.41296916
|
|
49 -0.01773494 -0.06021690 0.00000000 0.00000000 -0.03072877
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00360646 -0.01501264 0.00000000
|
|
52 -0.01773494 -0.06021690 0.00000000 0.00000000 -0.03072877
|
|
53 0.00000000 0.00000000 -0.01501264 -0.00360646 0.00000000
|
|
54 -0.03444838 -0.05551508 0.00000000 0.00000000 0.04168546
|
|
55 -0.37972190 -0.93181431 0.00000000 0.00000000 0.08497320
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.02258104 0.09399839 0.00000000
|
|
58 -0.37972190 -0.93181431 0.00000000 0.00000000 0.08497320
|
|
59 0.00000000 0.00000000 0.09399839 0.02258104 0.00000000
|
|
60 -0.29397666 -0.95649081 0.00000000 0.00000000 -0.38514135
|
|
61 0.00000000 0.00000000 0.26766548 -1.11421449 0.00000000
|
|
62 0.00000000 0.00000000 -0.49829187 -0.11970364 0.00000000
|
|
63 0.00665122 -0.01047434 0.00000000 0.00000000 0.50773417
|
|
64 0.00000000 0.00000000 0.11970364 -0.49829187 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.12023677 -0.50051113 0.00000000
|
|
67 0.00000000 0.00000000 -1.11421449 -0.26766548 0.00000000
|
|
68 0.00665122 -0.01047434 0.00000000 0.00000000 0.50773417
|
|
69 0.00000000 0.00000000 -0.50051113 -0.12023677 0.00000000
|
|
70 0.00733402 -0.02068675 0.00000000 0.00000000 1.14590623
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.18825651 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 -0.06620249 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 -0.13854330 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 -0.21291519 0.00000000 0.00000000
|
|
5 -0.80750912 0.06647349 0.00000000 0.00000000 0.00000000
|
|
6 0.06647349 0.80750912 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.98301118 0.00000000 0.00000000
|
|
8 3.07402144 -0.25305094 0.00000000 0.00000000 0.00000000
|
|
9 -0.25305094 -3.07402144 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 3.70562581 0.00000000 0.00000000
|
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11 -0.62590582 0.05152406 0.00000000 0.00000000 0.00000000
|
|
12 0.05152406 0.62590582 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.84110839 0.00000000 0.00000000
|
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14 0.00000000 0.00000000 0.04865791 -0.12723863 -0.00039230
|
|
15 0.00000000 0.00000000 0.00000000 -0.00045299 0.14692251
|
|
16 -0.02597313 0.00213809 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.04865791 0.12723863 0.00039230
|
|
18 0.00213809 0.02597313 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.07033853 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.22759574 0.93413534 0.00288009
|
|
21 0.00000000 0.00000000 0.00000000 0.00332564 -1.07864658
|
|
22 0.17561407 -0.01445641 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.22759574 -0.93413534 -0.00288009
|
|
24 -0.01445641 -0.17561407 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.59496203 0.00000000 0.00000000
|
|
26 -1.19128857 0.09806590 0.00000000 0.00000000 0.00000000
|
|
27 0.04385641 0.53276044 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.65258886 -0.00002032 -0.00000006
|
|
29 -0.53276044 0.04385641 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 -0.00000007 0.00002347
|
|
31 -0.53034977 0.04365796 0.00000000 0.00000000 0.00000000
|
|
32 0.09806590 1.19128857 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.65258886 0.00002032 0.00000006
|
|
34 0.04365796 0.53034977 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -1.44810581 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 -0.09009528 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.16896213 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -0.17245797 0.00000000 0.00000000
|
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39 0.00000000 0.00000000 0.24214820 0.00000000 0.00000000
|
|
40 2.10749111 -0.17348695 0.00000000 0.00000000 0.00000000
|
|
41 -0.17348695 -2.10749111 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.79461004 0.00000000 0.00000000
|
|
43 -7.96330086 0.65553244 0.00000000 0.00000000 0.00000000
|
|
44 0.65553244 7.96330086 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 6.76309109 0.00000000 0.00000000
|
|
46 1.48598748 -0.12232528 0.00000000 0.00000000 0.00000000
|
|
47 -0.12232528 -1.48598748 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -1.33266316 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 -0.02612749 -0.00201955 -0.00000623
|
|
50 0.00000000 0.00000000 0.00000000 -0.00000719 0.00233198
|
|
51 -0.00774571 0.00063762 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.02612749 0.00201955 0.00000623
|
|
53 0.00063762 0.00774571 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.02679052 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.10921546 0.01410467 0.00004349
|
|
56 0.00000000 0.00000000 0.00000000 0.00005021 -0.01628667
|
|
57 0.05043223 -0.00415154 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.10921546 -0.01410467 -0.00004349
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|
|
59 0.00000000 0.00000000 0.05481866 -0.58553114 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.53278465
|
|
61 0.00000000 0.00000000 -0.00732676 -0.00068595 0.00000000
|
|
62 0.00000000 0.00000000 -0.00030676 0.00327662 0.00000000
|
|
63 0.00000004 0.00002378 0.00000000 0.00000000 0.08735653
|
|
64 0.00000000 0.00000000 -0.00327662 -0.00030676 0.00000000
|
|
65 0.00002746 -0.00000005 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00361906 -0.00033882 0.00000000
|
|
67 0.00000000 0.00000000 -0.00068595 0.00732676 0.00000000
|
|
68 -0.00000004 -0.00002378 0.00000000 0.00000000 0.08735653
|
|
69 0.00000000 0.00000000 -0.00033882 0.00361906 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.21360209
|
|
61 62 63 64 65
|
|
1 -14.20998198 0.00000000 0.00000000 3.94161948 0.00000000
|
|
2 3.20629062 0.00000000 0.00000000 -0.82245757 0.00000000
|
|
3 9.39804411 0.00000000 0.00000000 -2.70623743 -0.00000000
|
|
4 3.76411893 0.00000000 0.00000000 -1.00751815 0.00000000
|
|
5 0.00000000 0.41333326 1.27106054 0.00000000 -0.33758684
|
|
6 0.00000000 -1.27106054 0.41333326 0.00000000 0.08709302
|
|
7 -0.05273255 0.00000000 0.00000000 -0.52119480 0.00000000
|
|
8 0.00000000 -2.73365671 -8.40639638 0.00000000 2.10628375
|
|
9 0.00000000 8.40639638 -2.73365671 0.00000000 -0.54339388
|
|
10 0.35175683 0.00000000 0.00000000 3.22485270 -0.00000000
|
|
11 0.00000000 0.20166667 0.62015468 0.00000000 -0.17421226
|
|
12 0.00000000 -0.62015468 0.20166667 0.00000000 0.04494450
|
|
13 -0.02561042 0.00000000 0.00000000 -0.27678626 0.00000000
|
|
14 0.56395040 0.00000000 0.00000000 -0.19918332 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00078897 0.00242619 0.00000000 0.01477859
|
|
17 0.56395040 0.00000000 0.00000000 -0.19918332 0.00000000
|
|
18 0.00000000 -0.00242619 0.00078897 0.00000000 -0.00381268
|
|
19 0.57247569 0.00000000 0.00000000 -0.11740891 0.00000000
|
|
20 -0.92847163 0.00000000 0.00000000 0.30674829 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00067672 -0.00208101 0.00000000 -0.01267426
|
|
23 -0.92847163 0.00000000 0.00000000 0.30674829 0.00000000
|
|
24 0.00000000 0.00208101 -0.00067672 0.00000000 0.00326979
|
|
25 -0.93551601 0.00000000 0.00000000 0.23741860 0.00000000
|
|
26 0.00000000 1.53330442 4.71513656 0.00000000 -1.16182195
|
|
27 0.00000000 -2.10867318 0.68571458 0.00000000 0.13404556
|
|
28 -0.08708753 0.00000000 0.00000000 -0.78435342 0.00000000
|
|
29 0.00000000 0.68571458 2.10867318 0.00000000 -0.51958257
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.68547955 2.10795041 0.00000000 -0.52369471
|
|
32 0.00000000 -4.71513656 1.53330442 0.00000000 0.29973499
|
|
33 -0.08708753 0.00000000 0.00000000 -0.78435342 0.00000000
|
|
34 0.00000000 -2.10795041 0.68547955 0.00000000 0.13510644
|
|
35 -0.19833088 0.00000000 0.00000000 -1.78321712 0.00000000
|
|
36 -4.24748980 0.00000000 0.00000000 -13.41439984 -0.00000000
|
|
37 1.02077321 0.00000000 0.00000000 2.99766637 0.00000000
|
|
38 2.69622823 0.00000000 0.00000000 8.90591208 0.00000000
|
|
39 1.17867515 0.00000000 0.00000000 3.54754551 0.00000000
|
|
40 0.00000000 0.08177803 0.25147946 0.00000000 1.29489468
|
|
41 0.00000000 -0.25147946 0.08177803 0.00000000 -0.33406603
|
|
42 0.13354564 0.00000000 0.00000000 -0.10897894 0.00000000
|
|
43 0.00000000 -0.58222973 -1.79044204 0.00000000 -8.57071498
|
|
44 0.00000000 1.79044204 -0.58222973 0.00000000 2.21113326
|
|
45 -0.81569840 0.00000000 0.00000000 0.58093587 0.00000000
|
|
46 0.00000000 0.03742605 0.11509061 0.00000000 0.63963979
|
|
47 0.00000000 -0.11509061 0.03742605 0.00000000 -0.16501877
|
|
48 0.07449349 0.00000000 0.00000000 -0.07988773 0.00000000
|
|
49 0.13375112 0.00000000 0.00000000 0.55824626 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.00483210 -0.01485940 0.00000000 0.00437576
|
|
52 0.13375112 0.00000000 0.00000000 0.55824626 0.00000000
|
|
53 0.00000000 0.01485940 -0.00483210 0.00000000 -0.00112889
|
|
54 0.20256863 0.00000000 0.00000000 0.49760880 0.00000000
|
|
55 -0.23249818 0.00000000 0.00000000 -0.90274482 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00406531 0.01250142 0.00000000 -0.00369575
|
|
58 -0.23249818 0.00000000 0.00000000 -0.90274482 0.00000000
|
|
59 0.00000000 -0.01250142 0.00406531 0.00000000 0.00095345
|
|
60 -0.28893600 0.00000000 0.00000000 -0.85027116 0.00000000
|
|
61 0.00000000 0.33248537 1.02244140 0.00000000 4.80167273
|
|
62 0.00000000 -0.45724970 0.14869198 0.00000000 -0.55399446
|
|
63 0.19072174 0.00000000 0.00000000 -0.12821857 0.00000000
|
|
64 0.00000000 0.14869198 0.45724970 0.00000000 2.14737333
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.14738256 0.45322304 0.00000000 2.14851768
|
|
67 0.00000000 -1.02244140 0.33248537 0.00000000 -1.23876926
|
|
68 0.19072174 0.00000000 0.00000000 -0.12821857 0.00000000
|
|
69 0.00000000 -0.45322304 0.14738256 0.00000000 -0.55428968
|
|
70 0.45211473 0.00000000 0.00000000 -0.30744965 0.00000000
|
|
66 67 68 69 70
|
|
1 -0.00000000 -0.89671364 1.04699995 -55.45798152 -53.07283454
|
|
2 0.00000000 0.16449029 -0.17495110 26.94154343 25.62898482
|
|
3 0.00000000 0.70329286 -0.72804229 32.55848201 31.49998620
|
|
4 0.00000000 0.14483768 -0.20432294 15.66521947 14.79493429
|
|
5 0.08709302 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.33758684 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.00000000 -1.43631431 0.02209550 -0.00285979 -0.01234425
|
|
8 -0.54339388 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -2.10628375 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 9.04427588 0.12017329 0.00055660 0.05754392
|
|
11 0.04494450 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.17421226 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.00000000 -0.73526548 0.08289311 -0.02215948 0.00122039
|
|
14 0.00000000 0.03318987 -0.03686290 -3.61090983 -3.41527399
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00381268 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.03318987 -0.03686290 -3.61090983 -3.41527399
|
|
18 -0.01477859 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.05170748 -0.13448476 -3.57708721 -3.45184600
|
|
20 0.00000000 -0.06849177 0.03864296 -3.30583596 -3.27263931
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00326979 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -0.06849177 0.03864296 -3.30583596 -3.27263931
|
|
24 0.01267426 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 -0.08556767 0.12920893 -3.36023849 -3.21528138
|
|
26 0.29973499 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.51958257 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -0.00000000 -2.24124576 -0.06288036 0.01294194 -0.02526208
|
|
29 0.13404556 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.13510644 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 1.16182195 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 -0.00000000 -2.24124576 -0.06288036 0.01294194 -0.02526208
|
|
34 0.52369471 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -0.00000000 -5.01151738 -0.10793240 0.00406711 -0.02850273
|
|
36 0.00000000 4.58116336 -0.14819248 -52.52507821 55.98046298
|
|
37 -0.00000000 -0.96262755 0.01851557 25.52443441 -27.04103012
|
|
38 -0.00000000 -3.07869282 0.17662851 30.81748095 -33.20579001
|
|
39 -0.00000000 -1.13009290 -0.03372550 14.84747969 -15.61666748
|
|
40 -0.33406603 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.29489468 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 -0.14871746 1.49228004 0.00222254 -0.01251824
|
|
43 2.21113326 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 8.57071498 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.69425071 -9.47283222 0.00247186 0.05768138
|
|
46 -0.16501877 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.63963979 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.14478897 0.76335639 0.02222007 0.00001053
|
|
49 0.00000000 -0.17978255 -0.00580476 -3.42194664 3.60440715
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00112889 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.17978255 -0.00580476 -3.42194664 3.60440715
|
|
53 -0.00437576 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.00000000 -0.27531851 0.02174660 -3.38615740 3.63914892
|
|
55 0.00000000 0.27231170 -0.01040650 -3.12478105 3.44545963
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00095345 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.27231170 -0.01040650 -3.12478105 3.44545963
|
|
59 0.00369575 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.35961998 -0.03445863 -3.18222428 3.39108455
|
|
61 -1.23876926 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -2.14737333 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724
|
|
64 -0.55399446 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.55428968 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -4.80167273 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724
|
|
69 -2.14851768 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00000000 -0.34559277 5.25558081 -0.00557097 -0.02833842
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49986912
|
|
2 0.04923502
|
|
3 0.25378913
|
|
4 0.35874134
|
|
5 0.42596686
|
|
6 0.46879517
|
|
7 0.46879517
|
|
8 0.55472032
|
|
9 0.55472032
|
|
10 0.70077793
|
|
11 1.10871096
|
|
12 1.23317717
|
|
13 1.81388021
|
|
14 1.81388021
|
|
15 1.83512407
|
|
16 1.90255864
|
|
17 1.90255864
|
|
18 1.90472487
|
|
19 2.06801596
|
|
20 2.06801596
|
|
21 2.07150882
|
|
22 2.07150882
|
|
23 2.09193906
|
|
24 2.11270321
|
|
25 2.11270321
|
|
26 2.11933698
|
|
27 2.11933698
|
|
28 2.30871424
|
|
29 3.05902016
|
|
30 3.15317169
|
|
31 4.42413698
|
|
32 4.42413698
|
|
33 4.49105635
|
|
34 4.49105635
|
|
35 4.51008393
|
|
36 4.56407000
|
|
37 6.05476553
|
|
38 6.05476553
|
|
39 6.05476604
|
|
40 6.05476604
|
|
41 6.05503382
|
|
42 6.05503382
|
|
43 6.06105343
|
|
44 6.08638495
|
|
45 6.08638495
|
|
46 6.08639422
|
|
47 6.08639422
|
|
48 6.08662864
|
|
49 6.08662864
|
|
50 6.09293812
|
|
51 8.12043597
|
|
52 8.12043597
|
|
53 8.12049687
|
|
54 8.12049687
|
|
55 8.12081536
|
|
56 8.16454197
|
|
57 8.16454197
|
|
58 8.16623086
|
|
59 8.16623086
|
|
60 8.21854190
|
|
61 9.64002703
|
|
62 9.69905102
|
|
63 9.69905102
|
|
64 9.70976866
|
|
65 9.74672830
|
|
66 9.74672830
|
|
67 9.74691959
|
|
68 9.78626885
|
|
69 22.38403935
|
|
70 22.60536551
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49986912
|
|
2 0.04923502
|
|
3 0.25378913
|
|
4 0.35874134
|
|
5 0.42596686
|
|
6 0.46879517
|
|
7 0.46879517
|
|
8 0.55472032
|
|
9 0.55472032
|
|
10 0.70077793
|
|
11 1.10871096
|
|
12 1.23317717
|
|
13 1.81388021
|
|
14 1.81388021
|
|
15 1.83512407
|
|
16 1.90255864
|
|
17 1.90255864
|
|
18 1.90472487
|
|
19 2.06801596
|
|
20 2.06801596
|
|
21 2.07150882
|
|
22 2.07150882
|
|
23 2.09193906
|
|
24 2.11270321
|
|
25 2.11270321
|
|
26 2.11933698
|
|
27 2.11933698
|
|
28 2.30871424
|
|
29 3.05902016
|
|
30 3.15317169
|
|
31 4.42413698
|
|
32 4.42413698
|
|
33 4.49105635
|
|
34 4.49105635
|
|
35 4.51008393
|
|
36 4.56407000
|
|
37 6.05476553
|
|
38 6.05476553
|
|
39 6.05476604
|
|
40 6.05476604
|
|
41 6.05503382
|
|
42 6.05503382
|
|
43 6.06105343
|
|
44 6.08638495
|
|
45 6.08638495
|
|
46 6.08639422
|
|
47 6.08639422
|
|
48 6.08662864
|
|
49 6.08662864
|
|
50 6.09293812
|
|
51 8.12043597
|
|
52 8.12043597
|
|
53 8.12049687
|
|
54 8.12049687
|
|
55 8.12081536
|
|
56 8.16454197
|
|
57 8.16454197
|
|
58 8.16623086
|
|
59 8.16623086
|
|
60 8.21854190
|
|
61 9.64002703
|
|
62 9.69905102
|
|
63 9.69905102
|
|
64 9.70976866
|
|
65 9.74672830
|
|
66 9.74672830
|
|
67 9.74691959
|
|
68 9.78626885
|
|
69 22.38403935
|
|
70 22.60536551
|
|
|
|
Total CPU time for UHF = 1.597 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.469 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.356834 | 9.709960 |
|
|
| 2 | 0.359273 | 9.776328 |
|
|
| 3 | 0.473683 | 12.889571 |
|
|
| 4 | 0.479581 | 13.050073 |
|
|
| 5 | 0.590644 | 16.072236 |
|
|
| 6 | 0.590644 | 16.072236 |
|
|
| 7 | 0.590841 | 16.077592 |
|
|
| 8 | 0.603857 | 16.431790 |
|
|
| 9 | 0.603857 | 16.431790 |
|
|
| 10 | 0.610500 | 16.612546 |
|
|
| 11 | 0.690387 | 18.786391 |
|
|
| 12 | 0.690643 | 18.793359 |
|
|
| 13 | 0.865152 | 23.541988 |
|
|
| 14 | 0.865152 | 23.541988 |
|
|
| 15 | 0.866290 | 23.572962 |
|
|
| 16 | 0.866290 | 23.572962 |
|
|
| 17 | 0.945611 | 25.731391 |
|
|
| 18 | 0.950013 | 25.851175 |
|
|
| 19 | 1.219146 | 33.174645 |
|
|
| 20 | 1.220543 | 33.212663 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.694682 0.482584 0.115586
|
|
3 -0.000000 -0.000000 0.473717 0.224408 0.070866
|
|
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
6 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 0.000000 0.000000 -1.062476 1.128854 0.444649
|
|
8 0.050178 1.337637 0.000000 1.791792 0.721324
|
|
9 -1.337637 0.050178 0.000000 1.791792 0.721324
|
|
10 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
11 -0.000000 -0.000000 -0.045227 0.002045 0.000941
|
|
12 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
13 0.000827 0.022221 0.000000 0.000494 0.000285
|
|
14 0.022221 -0.000827 0.000000 0.000494 0.000285
|
|
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 -0.241328 0.058239 0.036885
|
|
19 0.000000 0.000000 -0.001151 0.000001 0.000001
|
|
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.709960 eV f = 0.0000 <S**2> = 0.2296
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.692382
|
|
1B -> 2B = -0.692382
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 2: 9.776328 eV f = 0.1156 <S**2> = 0.2500
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.693674
|
|
1A -> 5A = -0.123452
|
|
1B -> 2B = 0.693674
|
|
1B -> 5B = 0.123452
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.889571 eV f = 0.0709 <S**2> = 0.9910
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.694988
|
|
1A -> 5A = -0.107946
|
|
1B -> 3B = 0.694988
|
|
1B -> 5B = 0.107946
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.050073 eV f = 0.0000 <S**2> = 0.9901
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.694845
|
|
1B -> 3B = 0.694845
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 16.072236 eV f = 0.0000 <S**2> = 1.0210
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.668489
|
|
1A -> 7A = 0.155032
|
|
1A -> 8A = -0.114821
|
|
1A -> 9A = 0.120878
|
|
1B -> 6B = -0.569065
|
|
1B -> 7B = 0.383508
|
|
1B -> 8B = -0.103100
|
|
1B -> 9B = 0.131018
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.072236 eV f = 0.0000 <S**2> = 1.0210
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.155032
|
|
1A -> 7A = 0.668489
|
|
1A -> 8A = 0.120878
|
|
1A -> 9A = 0.114821
|
|
1B -> 6B = 0.383508
|
|
1B -> 7B = 0.569065
|
|
1B -> 8B = 0.131018
|
|
1B -> 9B = 0.103100
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.077592 eV f = 0.4446 <S**2> = 0.9704
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.120703
|
|
1A -> 4A = 0.145355
|
|
1A -> 5A = 0.649054
|
|
1A -> 10A = -0.178878
|
|
1B -> 2B = 0.120703
|
|
1B -> 4B = -0.145355
|
|
1B -> 5B = -0.649054
|
|
1B -> 10B = 0.178878
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.431790 eV f = 0.7213 <S**2> = 0.9834
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.603278
|
|
1A -> 7A = -0.318441
|
|
1A -> 8A = -0.181838
|
|
1B -> 6B = 0.677214
|
|
1B -> 8B = 0.179400
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.431790 eV f = 0.7213 <S**2> = 0.9834
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.318441
|
|
1A -> 7A = 0.603278
|
|
1A -> 9A = 0.181838
|
|
1B -> 7B = -0.677214
|
|
1B -> 9B = -0.179400
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.612546 eV f = 0.0000 <S**2> = 0.8605
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.169780
|
|
1A -> 5A = 0.651398
|
|
1A -> 10A = -0.182805
|
|
1B -> 4B = 0.169780
|
|
1B -> 5B = 0.651398
|
|
1B -> 10B = -0.182805
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.786391 eV f = 0.0009 <S**2> = 0.8795
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.689906
|
|
1A -> 5A = 0.142403
|
|
1B -> 4B = 0.689906
|
|
1B -> 5B = -0.142403
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.793359 eV f = 0.0000 <S**2> = 0.8866
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.683744
|
|
1A -> 5A = -0.169956
|
|
1B -> 4B = 0.683744
|
|
1B -> 5B = -0.169956
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.541988 eV f = 0.0003 <S**2> = 1.0163
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.162255
|
|
1A -> 8A = -0.679465
|
|
1B -> 6B = -0.182117
|
|
1B -> 8B = 0.670337
|
|
1B -> 9B = -0.129497
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.541988 eV f = 0.0003 <S**2> = 1.0163
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.162255
|
|
1A -> 9A = -0.679465
|
|
1B -> 7B = -0.182117
|
|
1B -> 8B = 0.129497
|
|
1B -> 9B = 0.670337
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.572962 eV f = 0.0000 <S**2> = 0.9792
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.155719
|
|
1A -> 8A = -0.672041
|
|
1A -> 9A = 0.141942
|
|
1B -> 6B = 0.167344
|
|
1B -> 8B = -0.655957
|
|
1B -> 9B = 0.203734
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.572962 eV f = 0.0000 <S**2> = 0.9792
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.155719
|
|
1A -> 8A = 0.141942
|
|
1A -> 9A = 0.672041
|
|
1B -> 7B = -0.167344
|
|
1B -> 8B = 0.203734
|
|
1B -> 9B = 0.655957
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 25.731391 eV f = 0.0000 <S**2> = 1.0619
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.176635
|
|
1A -> 10A = 0.679207
|
|
1B -> 5B = 0.176635
|
|
1B -> 10B = 0.679207
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 25.851175 eV f = 0.0369 <S**2> = 0.9242
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.175206
|
|
1A -> 10A = -0.680081
|
|
1B -> 5B = 0.175206
|
|
1B -> 10B = 0.680081
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.174645 eV f = 0.0000 <S**2> = 1.0224
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.682985
|
|
1A -> 12A = 0.165265
|
|
1B -> 11B = 0.682985
|
|
1B -> 12B = -0.165265
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.212663 eV f = 0.0000 <S**2> = 0.9795
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.680881
|
|
1A -> 12A = 0.174002
|
|
1B -> 11B = -0.680881
|
|
1B -> 12B = 0.174002
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.112147
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 18.204 seconds
|
|
|