2589 lines
185 KiB
Plaintext
2589 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.148978 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 6.0471236015
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------------------
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Nuclear repulsion energy = 0.1653678783
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.943 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 | -0.8055896351 | -0.3988119831 | 1.000000 |
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| 2 | -0.8693492558 | -0.4090788032 | 0.080554 |
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| 3 | -0.9541430699 | -0.5122430786 | 0.074070 |
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| 4 | -0.9922315119 | -0.5820044325 | 0.031169 |
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| 5 | -0.9988892804 | -0.6081924944 | 0.010592 |
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| 6 | -0.9998160555 | -0.6180891038 | 0.004083 |
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| 7 | -0.9999454635 | -0.6220110179 | 0.001685 |
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| 8 | -0.9999642336 | -0.6235883910 | 0.000688 |
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| 9 | -0.9999670462 | -0.6242237344 | 0.000279 |
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| 10 | -0.9999674769 | -0.6244791500 | 0.000112 |
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| 11 | -0.9999675438 | -0.6245815908 | 0.000045 |
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| 12 | -0.9999675543 | -0.6246225946 | 0.000018 |
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| 13 | -0.9999675559 | -0.6246389810 | 0.000007 |
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| 14 | -0.9999675562 | -0.6246455215 | 0.000003 |
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| 15 | -0.9999675562 | -0.6246481296 | 0.000001 |
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| 16 | -0.9999675562 | -0.6246491690 | 0.000000 |
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| 17 | -0.9999675562 | -0.6246495830 | 0.000000 |
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| 18 | -0.9999675562 | -0.6246497478 | 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: -1.3308174922 au
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One-electron a energy: -0.6654087461 au
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One-electron b energy: -0.6654087461 au
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Kinetic energy: 0.9991234732 au
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Kinetic a energy: 0.4995617366 au
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Kinetic b energy: 0.4995617366 au
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Potential energy: -2.3299409654 au
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Potential a energy: -1.1649704827 au
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Potential b energy: -1.1649704827 au
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-------------------------------------------------
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Two-electron energy: 0.1654820576 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1654820576 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.7901318054 au
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Hartree aa energy: 0.3123248739 au
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Hartree ab energy: 0.1654820576 au
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Hartree bb energy: 0.3123248739 au
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Exchange energy: -0.6246497478 au
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Exchange a energy: -0.3123248739 au
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Exchange b energy: -0.3123248739 au
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-------------------------------------------------
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Electronic energy: -1.1653354346 au
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Nuclear repulsion: 0.1653678783 au
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UHF energy: -0.9999675562 au
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-------------------------------------------------
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UHF HOMO a energy: -13.603698 eV
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UHF LUMO a energy: 1.283668 eV
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UHF HOMOa-LUMOa gap: 14.887366 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.603698 eV
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UHF LUMO b energy: 1.283668 eV
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UHF HOMOb-LUMOb gap : 14.887366 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.233495
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<S**2> (exact) : 0.000000
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<S**2> : 0.997125
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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 -0.00862429 0.72517060 0.09004189 0.05972669 -0.14576037
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2 0.00065121 0.01949060 0.00660013 -0.35472453 -0.10808103
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3 0.00423819 -0.77026392 -0.04980438 2.91491433 0.99479889
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4 -0.00002923 0.86852059 0.22122309 -1.82173308 -0.55982835
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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 -0.00020022 -0.00224134 -0.01079946 -0.01711402 0.50656429
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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 0.00034923 0.00815764 0.03620411 0.06307356 -1.84705026
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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 -0.00033050 -0.00272692 -0.04202725 -0.02560686 0.90453250
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14 -0.00005947 0.00878944 0.00013019 -0.02472532 -0.00799917
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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 -0.00005947 0.00878944 0.00013019 -0.02472532 -0.00799917
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00005199 0.00881868 -0.00184277 -0.02385389 -0.01325210
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20 -0.00019990 0.07793639 -0.00288013 -0.31377444 -0.12418573
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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 -0.00019990 0.07793639 -0.00288013 -0.31377444 -0.12418573
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.00033954 0.07782997 0.00371076 -0.31718540 -0.10159584
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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 -0.00007974 -0.00150205 -0.00685883 -0.01115326 0.33124830
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|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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 -0.00007974 -0.00150205 -0.00685883 -0.01115326 0.33124830
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00023522 -0.00336742 -0.01427447 -0.02534374 0.74261248
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36 -1.01052053 -0.06545128 -0.06868715 0.03354130 -0.11905404
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37 0.00495067 0.00414044 -0.24068679 0.03904313 -0.02789642
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38 0.00765967 -0.09441290 2.59674443 -0.27971016 0.33072898
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39 0.00256538 0.02869628 -2.03626339 0.32495984 -0.08294464
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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 0.00007959 -0.00887522 -0.02840626 0.10248706 -0.61269664
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -0.00028583 0.02926271 0.10218210 -0.36475793 2.21660051
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00013098 -0.02755635 -0.05151197 0.23934629 -1.19702091
|
|
49 -0.00072009 0.00105278 -0.02374595 0.00186425 -0.00317638
|
|
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
|
|
52 -0.00072009 0.00105278 -0.02374595 0.00186425 -0.00317638
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
54 -0.00071678 0.00156358 -0.02383466 0.00021277 -0.00728175
|
|
55 -0.00093610 0.01145294 -0.27425272 0.02333850 -0.05251128
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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
|
|
58 -0.00093610 0.01145294 -0.27425272 0.02333850 -0.05251128
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 -0.00095291 0.01040787 -0.27358557 0.02818317 -0.03511930
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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 0.00005185 -0.00559667 -0.01863679 0.06638139 -0.39911224
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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
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00005185 -0.00559667 -0.01863679 0.06638139 -0.39911224
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00011822 -0.01227971 -0.04165292 0.14741378 -0.89413670
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|
6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.02169825
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.07580240
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.62449220
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.52336651
|
|
5 -0.08990011 0.13005864 0.04468374 0.77834970 0.00000000
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6 0.13005864 0.08990011 -0.77834970 0.04468374 0.00000000
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|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.58057332
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8 0.32748623 -0.47377488 -0.16274929 -2.83494289 0.00000000
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|
9 -0.47377488 -0.32748623 2.83494289 -0.16274929 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.11320813
|
|
11 -0.15943293 0.23065189 0.08738463 1.52215990 0.00000000
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|
12 0.23065189 0.15943293 -1.52215990 0.08738463 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.26210417
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|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00246673
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00045996 -0.00066543 0.00000840 0.00014638 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00246673
|
|
18 -0.00066543 -0.00045996 -0.00014638 0.00000840 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00757006
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.06979783
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00193291 0.00279635 -0.00003595 -0.00062622 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.06979783
|
|
24 0.00279635 0.00193291 0.00062622 -0.00003595 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04635289
|
|
26 -0.13182448 0.19071070 0.06516848 1.13517489 0.00000000
|
|
27 0.08528842 0.05895370 -0.50766565 0.02914423 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.37678421
|
|
29 -0.05895370 0.08528842 0.02914423 0.50766565 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.05910748 0.08551089 0.02914158 0.50761946 0.00000000
|
|
32 0.19071070 0.13182448 -1.13517489 0.06516848 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.37678421
|
|
34 0.08551089 0.05910748 -0.50761946 0.02914158 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.84109793
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04414067
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05992698
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.58879905
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.51968936
|
|
40 -0.41082409 0.59433989 -0.00630018 -0.10974337 0.00000000
|
|
41 0.59433989 0.41082409 0.10974337 -0.00630018 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.33672320
|
|
43 1.48309281 -2.14559283 0.02266880 0.39486970 0.00000000
|
|
44 -2.14559283 -1.48309281 -0.39486970 0.02266880 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.20718813
|
|
46 -0.83842952 1.21295738 -0.01486125 -0.25886929 0.00000000
|
|
47 1.21295738 0.83842952 0.25886929 -0.01486125 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.86884458
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212446
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00008783 0.00012707 0.00005158 0.00089840 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212446
|
|
53 0.00012707 0.00008783 -0.00089840 0.00005158 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00934719
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07196287
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00037710 -0.00054555 -0.00022557 -0.00392927 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07196287
|
|
59 -0.00054555 -0.00037710 0.00392927 -0.00022557 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03798538
|
|
61 -0.59799372 0.86511851 -0.00908745 -0.15829501 0.00000000
|
|
62 0.38689276 0.26743092 0.07079168 -0.00406403 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.21669388
|
|
64 -0.26743092 0.38689276 -0.00406403 -0.07079168 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.26746145 0.38693692 -0.00404692 -0.07049356 0.00000000
|
|
67 0.86511851 0.59799372 0.15829501 -0.00908745 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.21669388
|
|
69 0.38693692 0.26746145 0.07049356 -0.00404692 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.48238951
|
|
11 12 13 14 15
|
|
1 -0.52964765 -2.96457987 0.01670552 0.00000000 0.00000000
|
|
2 -0.16027772 -1.28929286 0.06189654 0.00000000 0.00000000
|
|
3 1.06029226 6.69068618 -0.02544601 0.00000000 0.00000000
|
|
4 0.05211160 -0.65995378 -0.07206408 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.53077521 0.01942198
|
|
6 0.00000000 0.00000000 0.00000000 0.01942198 -0.53077521
|
|
7 0.10483366 0.01432473 1.26619450 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -1.99845461 -0.07312688
|
|
9 0.00000000 0.00000000 0.00000000 -0.07312688 1.99845461
|
|
10 -0.38710012 -0.05435211 -4.76879474 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.34776076 0.01272516
|
|
12 0.00000000 0.00000000 0.00000000 0.01272516 -0.34776076
|
|
13 0.12767298 -0.04436292 0.78085371 0.00000000 0.00000000
|
|
14 -0.01226520 -0.06168311 0.00774532 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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21 22 23 24 25
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26 27 28 29 30
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2 0.00000000 0.00000000 -0.04874334 0.16321682 -0.23389328
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27 0.00068962 0.00583759 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 -0.51224462 0.00103227 0.00688790
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29 0.00583759 -0.00068962 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 0.00580725 -0.00068604 0.00000000 0.00000000 0.00000000
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32 0.00154204 0.01305325 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 -1.14238820 0.00719294 0.01666736
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69 -0.00481182 -0.04073175 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 -1.04955947 0.00374424 0.03004928
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31 32 33 34 35
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1 -0.03747793 0.00000000 0.00000000 0.00000000 0.00000000
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2 0.03600280 0.00000000 0.00000000 0.00000000 0.00000000
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5 0.00000000 -1.19731290 -0.01454665 -3.40884907 1.92139518
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6 0.00000000 -0.01454665 1.19731290 1.92139518 3.40884907
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7 2.36811629 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 3.71698147 0.04515915 10.61799094 -5.98482251
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15 -0.00075716 0.00000474 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.01540985 0.00588834 0.00000000
|
|
17 -0.00000410 -0.00065572 0.00000000 0.00000000 0.07989166
|
|
18 0.00000000 0.00000000 0.00588834 -0.01540985 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.17759720
|
|
20 -0.00000194 -0.00031073 0.00000000 0.00000000 -0.05501581
|
|
21 0.00035880 -0.00000224 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00730262 -0.00279044 0.00000000
|
|
23 0.00000194 0.00031073 0.00000000 0.00000000 -0.05501581
|
|
24 0.00000000 0.00000000 -0.00279044 0.00730262 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.06699838
|
|
26 0.00000000 0.00000000 0.00850451 0.00324970 0.00000000
|
|
27 0.00000000 0.00000000 0.00145331 -0.00380333 0.00000000
|
|
28 0.00000001 0.00000142 0.00000000 0.00000000 -0.03177950
|
|
29 0.00000000 0.00000000 0.00380333 0.00145331 0.00000000
|
|
30 -0.00000164 0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00383986 0.00146727 0.00000000
|
|
32 0.00000000 0.00000000 0.00324970 -0.00850451 0.00000000
|
|
33 -0.00000001 -0.00000142 0.00000000 0.00000000 -0.03177950
|
|
34 0.00000000 0.00000000 0.00146727 -0.00383986 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.07209002
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.07746793
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03674297
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.01721769
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.04095815
|
|
40 0.00000000 0.00000000 -0.00010459 -0.00003997 0.00000000
|
|
41 0.00000000 0.00000000 -0.00003997 0.00010459 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01872333
|
|
43 0.00000000 0.00000000 0.00024383 0.00009317 0.00000000
|
|
44 0.00000000 0.00000000 0.00009317 -0.00024383 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.05237358
|
|
46 0.00000000 0.00000000 -0.00008025 -0.00003067 0.00000000
|
|
47 0.00000000 0.00000000 -0.00003067 0.00008025 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01509011
|
|
49 0.00662814 1.05982739 0.00000000 -0.00000000 0.60441897
|
|
50 -1.22378326 0.00765352 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.00000000 -1.14308128 -0.43678874 0.00000000
|
|
52 -0.00662814 -1.05982739 0.00000000 0.00000000 0.60441897
|
|
53 0.00000000 0.00000000 -0.43678874 1.14308128 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21315691
|
|
55 -0.00322938 -0.51637258 0.00000000 0.00000000 -0.29547249
|
|
56 0.59625569 -0.00372897 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.55694894 0.21281866 0.00000000
|
|
58 0.00322938 0.51637258 0.00000000 0.00000000 -0.29547249
|
|
59 0.00000000 0.00000000 0.21281866 -0.55694894 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59268409
|
|
61 0.00000000 0.00000000 -0.00007264 -0.00002776 0.00000000
|
|
62 0.00000000 0.00000000 -0.00001241 0.00003249 0.00000000
|
|
63 -0.00000004 -0.00000575 0.00000000 0.00000000 -0.00833062
|
|
64 0.00000000 0.00000000 -0.00003249 -0.00001241 0.00000000
|
|
65 0.00000664 -0.00000004 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00003285 -0.00001255 0.00000000
|
|
67 0.00000000 0.00000000 -0.00002776 0.00007264 0.00000000
|
|
68 0.00000004 0.00000575 0.00000000 0.00000000 -0.00833062
|
|
69 0.00000000 0.00000000 -0.00001255 0.00003285 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02014183
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.03195618
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02262367
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.02608230
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04050882
|
|
5 0.00000000 0.00000000 -0.00036439 0.00019973 0.00000000
|
|
6 0.00000000 0.00000000 -0.00019973 -0.00036439 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.04412661
|
|
8 0.00000000 0.00000000 0.00080422 -0.00044082 0.00000000
|
|
9 0.00000000 0.00000000 0.00044082 0.00080422 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.11073465
|
|
11 0.00000000 0.00000000 -0.00022362 0.00012258 0.00000000
|
|
12 0.00000000 0.00000000 -0.00012258 -0.00022362 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03022414
|
|
14 0.00708463 -1.05947695 0.00000000 0.00000000 -0.60587514
|
|
15 -1.22337860 -0.00818062 0.00000000 0.00000000 0.00000000
|
|
16 -0.00000000 0.00000000 1.07270943 -0.58799080 0.00000000
|
|
17 -0.00708463 1.05947695 0.00000000 0.00000000 -0.60587514
|
|
18 0.00000000 0.00000000 0.58799080 1.07270943 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 1.21122866
|
|
20 -0.00343605 0.51384670 0.00000000 0.00000000 0.29009552
|
|
21 0.59333906 0.00396760 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.52027916 0.28518381 0.00000000
|
|
23 0.00343605 -0.51384670 0.00000000 0.00000000 0.29009552
|
|
24 0.00000000 0.00000000 -0.28518381 -0.52027916 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59465278
|
|
26 0.00000000 0.00000000 -0.00025510 0.00013983 0.00000000
|
|
27 0.00000000 0.00000000 -0.00006253 -0.00011408 0.00000000
|
|
28 0.00000004 -0.00000635 0.00000000 0.00000000 -0.01707952
|
|
29 0.00000000 0.00000000 -0.00011408 0.00006253 0.00000000
|
|
30 -0.00000733 -0.00000005 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00011258 0.00006171 0.00000000
|
|
32 0.00000000 0.00000000 -0.00013983 -0.00025510 0.00000000
|
|
33 -0.00000004 0.00000635 0.00000000 0.00000000 -0.01707952
|
|
34 0.00000000 0.00000000 -0.00006171 -0.00011258 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.03998973
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.15325997
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.04565098
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.15428298
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00485683
|
|
40 0.00000000 0.00000000 0.01004561 -0.00550636 0.00000000
|
|
41 0.00000000 0.00000000 0.00550636 0.01004561 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.09316072
|
|
43 0.00000000 0.00000000 -0.02132173 0.01168721 0.00000000
|
|
44 0.00000000 0.00000000 -0.01168721 -0.02132173 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.20998295
|
|
46 0.00000000 0.00000000 0.00572631 -0.00313880 0.00000000
|
|
47 0.00000000 0.00000000 0.00313880 0.00572631 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.05687320
|
|
49 -0.00000441 0.00066016 0.00000000 0.00000000 0.09194082
|
|
50 0.00076229 0.00000510 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.01456581 -0.00798405 0.00000000
|
|
52 0.00000441 -0.00066016 0.00000000 0.00000000 0.09194082
|
|
53 0.00000000 0.00000000 0.00798405 0.01456581 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.16691784
|
|
55 0.00000220 -0.00032900 0.00000000 0.00000000 -0.02790632
|
|
56 -0.00037989 -0.00000254 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00725694 0.00397779 0.00000000
|
|
58 -0.00000220 0.00032900 0.00000000 0.00000000 -0.02790632
|
|
59 0.00000000 0.00000000 -0.00397779 -0.00725694 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.10189152
|
|
61 0.00000000 0.00000000 0.00667931 -0.00366117 0.00000000
|
|
62 0.00000000 0.00000000 0.00163732 0.00298708 0.00000000
|
|
63 -0.00000001 0.00000154 0.00000000 0.00000000 -0.03045470
|
|
64 0.00000000 0.00000000 0.00298708 -0.00163732 0.00000000
|
|
65 0.00000178 0.00000001 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00302203 -0.00165648 0.00000000
|
|
67 0.00000000 0.00000000 0.00366117 0.00667931 0.00000000
|
|
68 0.00000001 -0.00000154 0.00000000 0.00000000 -0.03045470
|
|
69 0.00000000 0.00000000 0.00165648 0.00302203 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.06956015
|
|
61 62 63 64 65
|
|
1 4.49233615 6.49001106 0.00000000 0.00000000 12.60686828
|
|
2 -1.09101099 -1.46096611 0.00000000 0.00000000 -2.81044018
|
|
3 -2.89033008 -4.30545926 0.00000000 0.00000000 -8.35437567
|
|
4 -1.22957255 -1.67640564 0.00000000 0.00000000 -3.33152991
|
|
5 0.00000000 0.00000000 -0.22153175 0.01325426 0.00000000
|
|
6 0.00000000 0.00000000 -0.01325426 -0.22153175 0.00000000
|
|
7 -0.13215571 -0.50553105 0.00000000 0.00000000 0.30102425
|
|
8 0.00000000 0.00000000 1.55147975 -0.09282513 0.00000000
|
|
9 0.00000000 0.00000000 0.09282513 1.55147975 0.00000000
|
|
10 1.00960568 3.65231980 0.00000000 -0.00000000 -2.11249644
|
|
11 0.00000000 0.00000000 -0.10579016 0.00632943 0.00000000
|
|
12 0.00000000 0.00000000 -0.00632943 -0.10579016 0.00000000
|
|
13 -0.07576247 -0.22114410 0.00000000 0.00000000 0.14332082
|
|
14 -0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00452282 0.00027060 0.00000000
|
|
17 -0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
|
|
18 0.00000000 0.00000000 -0.00027060 -0.00452282 0.00000000
|
|
19 -0.16157714 -0.27904553 0.00000000 0.00000000 -0.50223128
|
|
20 0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00365284 -0.00021855 0.00000000
|
|
23 0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
|
|
24 0.00000000 0.00000000 0.00021855 0.00365284 0.00000000
|
|
25 0.27963725 0.43874848 0.00000000 0.00000000 0.81947411
|
|
26 0.00000000 0.00000000 -0.88054941 0.05268333 0.00000000
|
|
27 0.00000000 0.00000000 -0.02356070 -0.39379367 0.00000000
|
|
28 -0.26069008 -0.93612564 0.00000000 0.00000000 0.53760372
|
|
29 0.00000000 0.00000000 -0.39379367 0.02356070 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.39297096 0.02351148 0.00000000
|
|
32 0.00000000 0.00000000 -0.05268333 -0.88054941 0.00000000
|
|
33 -0.26069008 -0.93612564 0.00000000 0.00000000 0.53760372
|
|
34 0.00000000 0.00000000 -0.02351148 -0.39297096 0.00000000
|
|
35 -0.57848293 -2.08795379 0.00000000 0.00000000 1.19852478
|
|
36 14.00643684 -4.59307133 -0.00000000 0.00000000 -2.10391529
|
|
37 -3.18885471 0.96725258 0.00000000 0.00000000 0.42816634
|
|
38 -9.24897234 3.12465471 0.00000000 -0.00000000 1.43393260
|
|
39 -3.70740789 1.17680346 0.00000000 0.00000000 0.51991875
|
|
40 0.00000000 0.00000000 -1.34691855 0.08058622 0.00000000
|
|
41 0.00000000 0.00000000 -0.08058622 -1.34691855 0.00000000
|
|
42 0.19000125 0.96777361 0.00000000 0.00000000 -0.59891269
|
|
43 0.00000000 -0.00000000 8.90626539 -0.53286244 0.00000000
|
|
44 0.00000000 0.00000000 0.53286244 8.90626539 -0.00000000
|
|
45 -1.36995852 -6.44678423 -0.00000000 0.00000000 3.94745467
|
|
46 0.00000000 0.00000000 -0.65811007 0.03937477 0.00000000
|
|
47 0.00000000 0.00000000 -0.03937477 -0.65811007 0.00000000
|
|
48 0.09040139 0.47686765 0.00000000 0.00000000 -0.27440847
|
|
49 -0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00069971 -0.00004186 0.00000000
|
|
52 -0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
|
|
53 0.00000000 0.00000000 0.00004186 0.00069971 0.00000000
|
|
54 -0.55418077 0.19486982 0.00000000 0.00000000 0.10238501
|
|
55 0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00057166 0.00003420 0.00000000
|
|
58 0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
|
|
59 0.00000000 0.00000000 -0.00003420 -0.00057166 0.00000000
|
|
60 0.91809958 -0.31366525 0.00000000 0.00000000 -0.14990748
|
|
61 0.00000000 0.00000000 -4.99467329 0.29883163 0.00000000
|
|
62 0.00000000 -0.00000000 -0.13364157 -2.23368580 0.00000000
|
|
63 0.35066363 1.62043041 0.00000000 -0.00000000 -0.99075925
|
|
64 0.00000000 0.00000000 -2.23368580 0.13364157 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -2.23355435 0.13363370 0.00000000
|
|
67 0.00000000 -0.00000000 -0.29883163 -4.99467329 0.00000000
|
|
68 0.35066363 1.62043041 0.00000000 -0.00000000 -0.99075925
|
|
69 0.00000000 -0.00000000 -0.13363370 -2.23355435 0.00000000
|
|
70 0.78176733 3.61967613 0.00000000 -0.00000000 -2.21651597
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.28970279 53.07491587 55.30320349
|
|
2 0.00000000 0.00000000 0.03671442 -25.76931455 -26.74731791
|
|
3 0.00000000 0.00000000 0.28118648 -31.20392395 -32.72884220
|
|
4 0.00000000 0.00000000 0.00162108 -14.97833662 -15.45308023
|
|
5 1.20560757 0.58614611 0.00000000 0.00000000 0.00000000
|
|
6 -0.58614611 1.20560757 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.30788857 0.05723051 0.00710055
|
|
8 -8.00446587 -3.89163659 0.00000000 0.00000000 0.00000000
|
|
9 3.89163659 -8.00446587 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.22751485 -0.21171863 -0.02912662
|
|
11 0.59365216 0.28862369 0.00000000 0.00000000 0.00000000
|
|
12 -0.28862369 0.59365216 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.67335922 0.01344758 0.03645087
|
|
14 0.00000000 0.00000000 0.00137686 3.45087857 3.57207798
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00083982 -0.00040831 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00137686 3.45087857 3.57207798
|
|
18 0.00040831 -0.00083982 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.03881644 3.44527093 3.57352847
|
|
20 0.00000000 0.00000000 -0.01793066 3.18619186 3.36870550
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00068350 0.00033231 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.01793066 3.18619186 3.36870550
|
|
24 -0.00033231 0.00068350 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.04976657 3.19035260 3.37164914
|
|
26 4.48829436 2.18213318 0.00000000 0.00000000 0.00000000
|
|
27 -0.97587963 2.00722626 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -2.03387358 0.04331497 0.00479293
|
|
29 2.00722626 0.97587963 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 2.00737969 0.97595422 0.00000000 0.00000000 0.00000000
|
|
32 -2.18213318 4.48829436 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -2.03387358 0.04331497 0.00479293
|
|
34 -0.97595422 2.00737969 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.55488764 0.10085806 0.00774094
|
|
36 0.00000000 0.00000000 -0.24926081 54.42022537 -53.97637000
|
|
37 0.00000000 0.00000000 0.07039210 -26.42054416 26.10383228
|
|
38 0.00000000 0.00000000 0.08900032 -32.00093840 31.94937071
|
|
39 0.00000000 0.00000000 0.14468041 -15.35404688 15.07856009
|
|
40 -0.24653129 -0.11985937 0.00000000 0.00000000 0.00000000
|
|
41 0.11985937 -0.24653129 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.89232055 -0.05735569 0.00569648
|
|
43 1.55907679 0.75799690 0.00000000 0.00000000 0.00000000
|
|
44 -0.75799690 1.55907679 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 5.34138388 0.21222753 -0.02393633
|
|
46 -0.12350808 -0.06004755 0.00000000 0.00000000 0.00000000
|
|
47 0.06004755 -0.12350808 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.47457121 -0.01432488 0.03611233
|
|
49 0.00000000 0.00000000 0.02775002 3.53795373 -3.48604338
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00390544 -0.00189876 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.02775002 3.53795373 -3.48604338
|
|
53 0.00189876 -0.00390544 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.01987670 3.53239010 -3.48762814
|
|
55 0.00000000 0.00000000 -0.02458468 3.26852194 -3.28937129
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00321479 0.00156298 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.02458468 3.26852194 -3.28937129
|
|
59 -0.00156298 0.00321479 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.01628747 3.27275397 -3.29221101
|
|
61 -0.86488761 -0.42049380 0.00000000 0.00000000 0.00000000
|
|
62 0.18805054 -0.38678950 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.30285315 -0.04338710 0.00373318
|
|
64 -0.38678950 -0.18805054 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.38752438 -0.18840783 0.00000000 0.00000000 0.00000000
|
|
67 0.42049380 -0.86488761 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.30285315 -0.04338710 0.00373318
|
|
69 0.18840783 -0.38752438 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -2.92250677 -0.10094815 0.00527012
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -1.01052053 -0.06545128 -0.06868715 -0.03354130 -0.11905404
|
|
2 0.00495067 0.00414044 -0.24068679 -0.03904313 -0.02789642
|
|
3 0.00765967 -0.09441290 2.59674443 0.27971016 0.33072898
|
|
4 0.00256538 0.02869628 -2.03626339 -0.32495984 -0.08294464
|
|
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6 7 8 9 10
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11 12 13 14 15
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28 0.03021568 0.06682489 -1.15755052 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.76745724 -1.22649262
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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 0.76752520 -1.22660124
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32 0.00000000 0.00000000 0.00000000 -2.74252087 -1.71608655
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39 0.05211160 -0.65995378 0.07206408 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.28173594 -0.45024926
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41 0.00000000 0.00000000 0.00000000 -0.45024926 -0.28173594
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43 0.00000000 0.00000000 0.00000000 -1.06078144 1.69526137
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44 0.00000000 0.00000000 0.00000000 1.69526137 1.06078144
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45 0.38710012 0.05435211 -4.76879474 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.18459171 -0.29500064
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59 0.00000000 0.00000000 0.00000000 0.02594562 0.01623504
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61 0.00000000 0.00000000 0.00000000 0.41714072 -0.66664303
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62 0.00000000 0.00000000 0.00000000 -0.29813183 -0.18655100
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63 -0.06874375 -0.01039011 0.83787608 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.18655100 -0.29813183
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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 0.18684877 -0.29860769
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67 0.00000000 0.00000000 0.00000000 -0.66664303 -0.41714072
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16 17 18 19 20
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2 0.00000000 0.00000000 -0.03347714 0.00000000 0.00000000
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5 -0.52981690 -0.01225767 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 -1.20548142 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 -0.00030157 -0.14694546
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20 0.00000000 0.00000000 -0.27540199 -0.93424679 0.00191731
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21 0.00000000 0.00000000 0.00000000 0.00221392 1.07877527
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23 0.00000000 0.00000000 -0.27540199 0.93424679 -0.00191731
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24 -0.00123679 0.05345819 0.00000000 0.00000000 0.00000000
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27 0.00807750 -0.34913621 0.00000000 0.00000000 0.00000000
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29 -0.34913621 -0.00807750 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000669
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31 -0.34854364 -0.00806379 0.00000000 0.00000000 0.00000000
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32 0.01806184 -0.78069230 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 -0.79428025 -0.00000579 0.00000001
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34 0.00806379 -0.34854364 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 -1.77148433 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.00958777 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.05606384 0.00000000 0.00000000
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38 0.00000000 0.00000000 -0.17409654 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.16021744 0.00000000 0.00000000
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40 2.21975495 0.05135553 0.00000000 0.00000000 0.00000000
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41 -0.05135553 2.21975495 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -1.60904938 0.00000000 0.00000000
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43 -8.38747033 -0.19404979 0.00000000 0.00000000 0.00000000
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44 0.19404979 -8.38747033 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 6.09186012 0.00000000 0.00000000
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46 1.55639666 0.03600829 0.00000000 0.00000000 0.00000000
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47 -0.03600829 1.55639666 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -1.21456850 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.02166681 0.00016741 -0.00000034
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50 0.00000000 0.00000000 0.00000000 -0.00000040 -0.00019331
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51 -0.00163602 -0.00003785 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.02166681 -0.00016741 0.00000034
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53 0.00003785 -0.00163602 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.03902551 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.15192194 -0.00116905 0.00000240
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56 0.00000000 0.00000000 0.00000000 0.00000277 0.00134990
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57 0.01045376 0.00024185 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.15192194 0.00116905 -0.00000240
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59 -0.00024185 0.01045376 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 -0.25491039 0.00000000 0.00000000
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61 3.27652527 0.07580463 0.00000000 0.00000000 0.00000000
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62 -0.03390086 1.46530665 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -1.06090253 0.00000114 -0.00000000
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64 1.46530665 0.03390086 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000131
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66 1.46515843 0.03389743 0.00000000 0.00000000 0.00000000
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|
69 0.00000000 0.00000000 -0.00005488 0.00011607 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.03998973
|
|
61 62 63 64 65
|
|
1 -14.00643684 -4.59307133 0.00000000 0.00000000 -2.10391529
|
|
2 3.18885471 0.96725258 0.00000000 0.00000000 0.42816634
|
|
3 9.24897234 3.12465471 0.00000000 0.00000000 1.43393260
|
|
4 3.70740789 1.17680346 0.00000000 0.00000000 0.51991876
|
|
5 0.00000000 0.00000000 1.21023807 0.59666367 0.00000000
|
|
6 0.00000000 0.00000000 -0.59666367 1.21023807 0.00000000
|
|
7 0.19000125 -0.96777361 0.00000000 0.00000000 0.59891269
|
|
8 0.00000000 0.00000000 -8.00248942 -3.94533506 0.00000000
|
|
9 0.00000000 0.00000000 3.94533506 -8.00248942 0.00000000
|
|
10 -1.36995852 6.44678423 0.00000000 0.00000000 -3.94745467
|
|
11 0.00000000 0.00000000 0.59132741 0.29153238 0.00000000
|
|
12 0.00000000 0.00000000 -0.29153238 0.59132741 0.00000000
|
|
13 0.09040139 -0.47686765 0.00000000 0.00000000 0.27440847
|
|
14 0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00062871 0.00030996 0.00000000
|
|
17 0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
|
|
18 0.00000000 0.00000000 -0.00030996 0.00062871 0.00000000
|
|
19 0.55418077 0.19486982 0.00000000 0.00000000 0.10238501
|
|
20 -0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00051365 -0.00025324 0.00000000
|
|
23 -0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
|
|
24 0.00000000 0.00000000 0.00025324 -0.00051365 0.00000000
|
|
25 -0.91809958 -0.31366525 0.00000000 0.00000000 -0.14990748
|
|
26 0.00000000 0.00000000 4.48783170 2.21256147 0.00000000
|
|
27 0.00000000 0.00000000 -0.98948757 2.00701935 0.00000000
|
|
28 0.35066363 -1.62043041 0.00000000 0.00000000 0.99075925
|
|
29 0.00000000 0.00000000 2.00701935 0.98948757 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 2.00690124 0.98942934 0.00000000
|
|
32 0.00000000 0.00000000 -2.21256147 4.48783170 0.00000000
|
|
33 0.35066363 -1.62043041 0.00000000 0.00000000 0.99075925
|
|
34 0.00000000 0.00000000 -0.98942934 2.00690124 0.00000000
|
|
35 0.78176733 -3.61967613 0.00000000 0.00000000 2.21651597
|
|
36 -4.49233615 6.49001106 0.00000000 0.00000000 12.60686828
|
|
37 1.09101098 -1.46096611 0.00000000 0.00000000 -2.81044018
|
|
38 2.89033008 -4.30545926 0.00000000 0.00000000 -8.35437567
|
|
39 1.22957255 -1.67640564 0.00000000 0.00000000 -3.33152991
|
|
40 0.00000000 0.00000000 0.19905150 0.09813507 0.00000000
|
|
41 0.00000000 0.00000000 -0.09813507 0.19905150 0.00000000
|
|
42 -0.13215571 0.50553105 0.00000000 0.00000000 -0.30102425
|
|
43 0.00000000 0.00000000 -1.39404113 -0.68728105 0.00000000
|
|
44 0.00000000 0.00000000 0.68728105 -1.39404113 0.00000000
|
|
45 1.00960568 -3.65231980 0.00000000 0.00000000 2.11249644
|
|
46 0.00000000 0.00000000 0.09505496 0.04686337 0.00000000
|
|
47 0.00000000 0.00000000 -0.04686337 0.09505496 0.00000000
|
|
48 -0.07576247 0.22114410 0.00000000 0.00000000 -0.14332082
|
|
49 0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00406386 -0.00200354 0.00000000
|
|
52 0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
|
|
53 0.00000000 0.00000000 0.00200354 -0.00406386 0.00000000
|
|
54 0.16157714 -0.27904553 0.00000000 0.00000000 -0.50223128
|
|
55 -0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00328216 0.00161815 0.00000000
|
|
58 -0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
|
|
59 0.00000000 0.00000000 -0.00161815 0.00328216 0.00000000
|
|
60 -0.27963725 0.43874848 0.00000000 0.00000000 0.81947411
|
|
61 0.00000000 0.00000000 0.79119441 0.39006950 0.00000000
|
|
62 0.00000000 0.00000000 -0.17444438 0.35383290 0.00000000
|
|
63 -0.26069008 0.93612564 0.00000000 0.00000000 -0.53760372
|
|
64 0.00000000 0.00000000 0.35383290 0.17444438 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.35309367 0.17407994 0.00000000
|
|
67 0.00000000 0.00000000 -0.39006950 0.79119441 0.00000000
|
|
68 -0.26069008 0.93612564 0.00000000 0.00000000 -0.53760372
|
|
69 0.00000000 0.00000000 -0.17407994 0.35309367 0.00000000
|
|
70 -0.57848293 2.08795379 0.00000000 0.00000000 -1.19852478
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.24926081 54.42022538 53.97636999
|
|
2 0.00000000 0.00000000 0.07039210 -26.42054417 -26.10383227
|
|
3 0.00000000 0.00000000 0.08900032 -32.00093841 -31.94937070
|
|
4 0.00000000 0.00000000 0.14468041 -15.35404688 -15.07856008
|
|
5 0.27384319 0.01240363 0.00000000 0.00000000 0.00000000
|
|
6 -0.01240363 0.27384319 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.89232055 0.05735569 0.00569648
|
|
8 -1.73179869 -0.07844122 0.00000000 0.00000000 0.00000000
|
|
9 0.07844122 -1.73179869 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -5.34138388 -0.21222753 -0.02393633
|
|
11 0.13719089 0.00621401 0.00000000 0.00000000 0.00000000
|
|
12 -0.00621401 0.13719089 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.47457121 0.01432488 0.03611233
|
|
14 0.00000000 0.00000000 0.02775002 3.53795374 3.48604338
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00433810 -0.00019649 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.02775002 3.53795374 3.48604338
|
|
18 0.00019649 -0.00433810 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.01987670 3.53239010 3.48762814
|
|
20 0.00000000 0.00000000 -0.02458468 3.26852194 3.28937129
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00357094 0.00016174 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.02458468 3.26852194 3.28937129
|
|
24 -0.00016174 0.00357094 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.01628747 3.27275397 3.29221101
|
|
26 0.96070395 0.04351475 0.00000000 0.00000000 0.00000000
|
|
27 -0.01946039 0.42963987 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 1.30285315 0.04338710 0.00373318
|
|
29 0.42963987 0.01946039 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.43045617 0.01949736 0.00000000 0.00000000 0.00000000
|
|
32 -0.04351475 0.96070395 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 1.30285315 0.04338710 0.00373318
|
|
34 -0.01949736 0.43045617 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 2.92250677 0.10094815 0.00527012
|
|
36 0.00000000 0.00000000 -0.28970279 53.07491585 -55.30320351
|
|
37 0.00000000 0.00000000 0.03671442 -25.76931455 26.74731791
|
|
38 0.00000000 0.00000000 0.28118648 -31.20392394 32.72884220
|
|
39 0.00000000 0.00000000 0.00162108 -14.97833662 15.45308024
|
|
40 -1.33917048 -0.06065727 0.00000000 0.00000000 0.00000000
|
|
41 0.06065727 -1.33917048 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 1.30788857 -0.05723051 0.00710055
|
|
43 8.89123846 0.40272558 0.00000000 0.00000000 0.00000000
|
|
44 -0.40272558 8.89123846 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -8.22751485 0.21171863 -0.02912662
|
|
46 -0.65941975 -0.02986819 0.00000000 0.00000000 0.00000000
|
|
47 0.02986819 -0.65941975 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.67335922 -0.01344758 0.03645087
|
|
49 0.00000000 0.00000000 0.00137686 3.45087857 -3.57207798
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00093286 -0.00004225 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.00137686 3.45087857 -3.57207798
|
|
53 0.00004225 -0.00093286 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.03881644 3.44527093 -3.57352847
|
|
55 0.00000000 0.00000000 -0.01793066 3.18619186 -3.36870550
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00075922 0.00003439 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.01793066 3.18619186 -3.36870550
|
|
59 -0.00003439 0.00075922 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.04976657 3.19035260 -3.37164914
|
|
61 -4.98552884 -0.22581781 0.00000000 0.00000000 0.00000000
|
|
62 0.10098879 -2.22959628 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 2.03387358 -0.04331497 0.00479293
|
|
64 -2.22959628 -0.10098879 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -2.22976671 -0.10099651 0.00000000 0.00000000 0.00000000
|
|
67 0.22581781 -4.98552884 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 2.03387358 -0.04331497 0.00479293
|
|
69 0.10099651 -2.22976671 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 4.55488764 -0.10085806 0.00774094
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49992668
|
|
2 0.04717394
|
|
3 0.25116623
|
|
4 0.35551853
|
|
5 0.44169686
|
|
6 0.47612748
|
|
7 0.47612748
|
|
8 0.54680825
|
|
9 0.54680825
|
|
10 0.63648153
|
|
11 1.12396694
|
|
12 1.22310402
|
|
13 1.78247320
|
|
14 1.82147476
|
|
15 1.82147476
|
|
16 1.89855951
|
|
17 1.89855951
|
|
18 1.97236242
|
|
19 2.06810103
|
|
20 2.06810103
|
|
21 2.06856456
|
|
22 2.06856456
|
|
23 2.09087269
|
|
24 2.11285899
|
|
25 2.11285899
|
|
26 2.11317144
|
|
27 2.11317144
|
|
28 2.15654358
|
|
29 3.04753323
|
|
30 3.14405100
|
|
31 4.40651792
|
|
32 4.42601895
|
|
33 4.42601895
|
|
34 4.48480381
|
|
35 4.48480381
|
|
36 4.59778159
|
|
37 6.05493246
|
|
38 6.05493246
|
|
39 6.05493353
|
|
40 6.05493353
|
|
41 6.05494221
|
|
42 6.05494221
|
|
43 6.05544122
|
|
44 6.08661789
|
|
45 6.08661789
|
|
46 6.08661895
|
|
47 6.08661895
|
|
48 6.08662287
|
|
49 6.08662287
|
|
50 6.08710625
|
|
51 8.12074363
|
|
52 8.12074363
|
|
53 8.12078683
|
|
54 8.12078683
|
|
55 8.12494389
|
|
56 8.16486243
|
|
57 8.16486243
|
|
58 8.16491520
|
|
59 8.16491520
|
|
60 8.17073533
|
|
61 9.63274995
|
|
62 9.69558030
|
|
63 9.69885346
|
|
64 9.69885346
|
|
65 9.71271449
|
|
66 9.74489933
|
|
67 9.74489933
|
|
68 9.79198476
|
|
69 22.20063300
|
|
70 22.68616391
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49992668
|
|
2 0.04717394
|
|
3 0.25116623
|
|
4 0.35551853
|
|
5 0.44169686
|
|
6 0.47612748
|
|
7 0.47612748
|
|
8 0.54680825
|
|
9 0.54680825
|
|
10 0.63648153
|
|
11 1.12396694
|
|
12 1.22310402
|
|
13 1.78247320
|
|
14 1.82147476
|
|
15 1.82147476
|
|
16 1.89855951
|
|
17 1.89855951
|
|
18 1.97236242
|
|
19 2.06810103
|
|
20 2.06810103
|
|
21 2.06856456
|
|
22 2.06856456
|
|
23 2.09087269
|
|
24 2.11285899
|
|
25 2.11285899
|
|
26 2.11317144
|
|
27 2.11317144
|
|
28 2.15654358
|
|
29 3.04753323
|
|
30 3.14405100
|
|
31 4.40651792
|
|
32 4.42601895
|
|
33 4.42601895
|
|
34 4.48480381
|
|
35 4.48480381
|
|
36 4.59778159
|
|
37 6.05493246
|
|
38 6.05493246
|
|
39 6.05493353
|
|
40 6.05493353
|
|
41 6.05494221
|
|
42 6.05494221
|
|
43 6.05544122
|
|
44 6.08661789
|
|
45 6.08661789
|
|
46 6.08661895
|
|
47 6.08661895
|
|
48 6.08662287
|
|
49 6.08662287
|
|
50 6.08710625
|
|
51 8.12074363
|
|
52 8.12074363
|
|
53 8.12078683
|
|
54 8.12078683
|
|
55 8.12494389
|
|
56 8.16486243
|
|
57 8.16486243
|
|
58 8.16491520
|
|
59 8.16491520
|
|
60 8.17073533
|
|
61 9.63274995
|
|
62 9.69558030
|
|
63 9.69885346
|
|
64 9.69885346
|
|
65 9.71271449
|
|
66 9.74489933
|
|
67 9.74489933
|
|
68 9.79198476
|
|
69 22.20063300
|
|
70 22.68616391
|
|
|
|
Total CPU time for UHF = 1.487 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.216 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.374832 | 10.199705 |
|
|
| 2 | 0.375533 | 10.218787 |
|
|
| 3 | 0.476812 | 12.974727 |
|
|
| 4 | 0.479304 | 13.042529 |
|
|
| 5 | 0.583419 | 15.875637 |
|
|
| 6 | 0.594760 | 16.184252 |
|
|
| 7 | 0.594760 | 16.184252 |
|
|
| 8 | 0.597416 | 16.256522 |
|
|
| 9 | 0.603097 | 16.411114 |
|
|
| 10 | 0.603097 | 16.411114 |
|
|
| 11 | 0.718676 | 19.556178 |
|
|
| 12 | 0.719694 | 19.583868 |
|
|
| 13 | 0.884551 | 24.069859 |
|
|
| 14 | 0.884551 | 24.069859 |
|
|
| 15 | 0.884796 | 24.076532 |
|
|
| 16 | 0.884796 | 24.076532 |
|
|
| 17 | 0.915126 | 24.901841 |
|
|
| 18 | 0.917342 | 24.962146 |
|
|
| 19 | 1.224394 | 33.317450 |
|
|
| 20 | 1.224633 | 33.323955 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.534246 0.285419 0.071456
|
|
3 -0.000000 0.000000 -0.338797 0.114783 0.036487
|
|
4 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 -0.000000 0.000000 -1.177590 1.386717 0.539358
|
|
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
9 -1.201093 0.587632 0.000000 1.787935 0.718866
|
|
10 0.587632 1.201093 0.000000 1.787935 0.718866
|
|
11 -0.000000 0.000000 -0.209972 0.044088 0.021123
|
|
12 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
13 0.004553 0.005949 0.000000 0.000056 0.000033
|
|
14 0.005949 -0.004553 0.000000 0.000056 0.000033
|
|
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 0.172232 0.029664 0.018141
|
|
19 0.000000 -0.000000 -0.002039 0.000004 0.000003
|
|
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.199705 eV f = 0.0000 <S**2> = 0.2667
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.689848
|
|
1A -> 3A = 0.131904
|
|
1B -> 2B = -0.689848
|
|
1B -> 3B = 0.131904
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.218787 eV f = 0.0715 <S**2> = 0.2865
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.691704
|
|
1A -> 3A = -0.107024
|
|
1B -> 2B = -0.691704
|
|
1B -> 3B = 0.107024
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.974727 eV f = 0.0365 <S**2> = 0.9592
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.691309
|
|
1B -> 3B = 0.691309
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.042529 eV f = 0.0000 <S**2> = 0.9599
|
|
-------------------------------------------------------------
|
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1A -> 2A = -0.124193
|
|
1A -> 3A = -0.688966
|
|
1B -> 2B = -0.124193
|
|
1B -> 3B = -0.688966
|
|
|
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-------------------------------------------------------------
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Excitation n. 5: 15.875637 eV f = 0.5394 <S**2> = 0.9211
|
|
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|
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1A -> 2A = 0.101529
|
|
1A -> 4A = 0.374953
|
|
1A -> 5A = -0.544052
|
|
1A -> 10A = 0.215070
|
|
1B -> 2B = -0.101529
|
|
1B -> 4B = 0.374953
|
|
1B -> 5B = 0.544052
|
|
1B -> 10B = 0.215070
|
|
|
|
-------------------------------------------------------------
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Excitation n. 6: 16.184252 eV f = 0.0000 <S**2> = 1.0049
|
|
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|
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1A -> 6A = 0.693324
|
|
1B -> 6B = -0.697635
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 7: 16.184252 eV f = 0.0000 <S**2> = 1.0049
|
|
-------------------------------------------------------------
|
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1A -> 7A = 0.693324
|
|
1B -> 7B = -0.697635
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 8: 16.256522 eV f = 0.0000 <S**2> = 0.8882
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.392313
|
|
1A -> 5A = 0.537184
|
|
1A -> 10A = -0.216525
|
|
1B -> 4B = 0.392313
|
|
1B -> 5B = 0.537184
|
|
1B -> 10B = 0.216525
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.411114 eV f = 0.7189 <S**2> = 0.9964
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.609529
|
|
1A -> 7A = 0.341725
|
|
1B -> 6B = -0.669245
|
|
1B -> 7B = 0.201030
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.411114 eV f = 0.7189 <S**2> = 0.9964
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.341725
|
|
1A -> 7A = -0.609529
|
|
1B -> 6B = -0.201030
|
|
1B -> 7B = -0.669245
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 19.556178 eV f = 0.0211 <S**2> = 0.8834
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.594982
|
|
1A -> 5A = -0.373420
|
|
1B -> 4B = -0.594982
|
|
1B -> 5B = 0.373420
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 19.583868 eV f = 0.0000 <S**2> = 0.8817
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.583885
|
|
1A -> 5A = 0.389590
|
|
1B -> 4B = -0.583885
|
|
1B -> 5B = 0.389590
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.069859 eV f = 0.0000 <S**2> = 1.0035
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.530318
|
|
1A -> 9A = -0.456298
|
|
1B -> 7B = -0.101869
|
|
1B -> 8B = 0.541102
|
|
1B -> 9B = -0.443456
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.069859 eV f = 0.0000 <S**2> = 1.0035
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.456298
|
|
1A -> 9A = -0.530318
|
|
1B -> 6B = 0.101869
|
|
1B -> 8B = 0.443456
|
|
1B -> 9B = 0.541102
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.076532 eV f = 0.0000 <S**2> = 0.9952
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.683264
|
|
1A -> 9A = -0.155763
|
|
1B -> 8B = -0.271531
|
|
1B -> 9B = 0.646051
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.076532 eV f = 0.0000 <S**2> = 0.9952
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.155763
|
|
1A -> 9A = -0.683264
|
|
1B -> 8B = -0.646051
|
|
1B -> 9B = -0.271531
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.901841 eV f = 0.0000 <S**2> = 1.0214
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.217275
|
|
1A -> 10A = 0.667298
|
|
1B -> 5B = 0.217275
|
|
1B -> 10B = -0.667298
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.962146 eV f = 0.0181 <S**2> = 0.9632
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.214130
|
|
1A -> 10A = -0.668462
|
|
1B -> 5B = 0.214130
|
|
1B -> 10B = -0.668462
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.317450 eV f = 0.0000 <S**2> = 1.0044
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.699224
|
|
1B -> 11B = 0.699224
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.323955 eV f = 0.0000 <S**2> = 0.9962
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.698767
|
|
1B -> 11B = 0.698767
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.124367
|
|
|
|
Total CPU time for CIS = 0.005 seconds
|
|
|
|
Total CPU time for QuAcK = 17.653 seconds
|
|
|