2610 lines
185 KiB
Plaintext
2610 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000116 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.727258 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 5.6691783764
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------------------
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Nuclear repulsion energy = 0.1763924036
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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 = 0.978 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 | -0.8171711720 | -0.4050534612 | 1.000000 |
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| 2 | -0.8727386772 | -0.4081393419 | 0.073535 |
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| 3 | -0.9467355973 | -0.4982065917 | 0.075792 |
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| 4 | -0.9891667387 | -0.5727995979 | 0.037117 |
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| 5 | -0.9983488911 | -0.6040122184 | 0.013595 |
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| 6 | -0.9997864187 | -0.6161376055 | 0.004976 |
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| 7 | -1.0000011411 | -0.6210086319 | 0.002081 |
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| 8 | -1.0000336618 | -0.6229945156 | 0.000864 |
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| 9 | -1.0000386891 | -0.6238056117 | 0.000355 |
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| 10 | -1.0000394788 | -0.6241361818 | 0.000145 |
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| 11 | -1.0000396042 | -0.6242705381 | 0.000059 |
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| 12 | -1.0000396242 | -0.6243250121 | 0.000024 |
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| 13 | -1.0000396275 | -0.6243470546 | 0.000010 |
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| 14 | -1.0000396280 | -0.6243559601 | 0.000004 |
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| 15 | -1.0000396281 | -0.6243595539 | 0.000002 |
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| 16 | -1.0000396281 | -0.6243610028 | 0.000001 |
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| 17 | -1.0000396281 | -0.6243615865 | 0.000000 |
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| 18 | -1.0000396281 | -0.6243618215 | 0.000000 |
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| 19 | -1.0000396281 | -0.6243619162 | 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: -1.3530468743 au
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One-electron a energy: -0.6765234372 au
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One-electron b energy: -0.6765234372 au
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Kinetic energy: 0.9985119821 au
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Kinetic a energy: 0.4992559911 au
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Kinetic b energy: 0.4992559911 au
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Potential energy: -2.3515588564 au
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Potential a energy: -1.1757794282 au
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Potential b energy: -1.1757794282 au
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-------------------------------------------------
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Two-electron energy: 0.1766148427 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.1766148427 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.8009767588 au
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Hartree aa energy: 0.3121809581 au
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Hartree ab energy: 0.1766148427 au
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Hartree bb energy: 0.3121809581 au
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Exchange energy: -0.6243619162 au
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Exchange a energy: -0.3121809581 au
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Exchange b energy: -0.3121809581 au
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-------------------------------------------------
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Electronic energy: -1.1764320316 au
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Nuclear repulsion: 0.1763924036 au
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UHF energy: -1.0000396281 au
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-------------------------------------------------
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UHF HOMO a energy: -13.603206 eV
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UHF LUMO a energy: 1.308208 eV
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UHF HOMOa-LUMOa gap: 14.911413 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.603206 eV
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UHF LUMO b energy: 1.308208 eV
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UHF HOMOb-LUMOb gap : 14.911413 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.231411
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<S**2> (exact) : 0.000000
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<S**2> : 0.994799
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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-0.000000 0.000000 0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 1.01011142 0.07992029 0.08267111 -0.00376750 0.14238315
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2 -0.00496206 -0.00514771 0.24668750 -0.01752139 0.04594572
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3 -0.00745095 0.09191335 -2.64833072 0.12301232 -0.33161192
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4 -0.00246476 -0.00660013 2.07629140 -0.28194122 0.05398278
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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 0.00022014 -0.00550226 -0.04477263 0.03034027 -0.57127023
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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 -0.00079577 0.01589961 0.16107079 -0.10128342 2.06702744
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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 0.00035166 -0.02094773 -0.08373956 0.09284854 -1.15482105
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14 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836
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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 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00070670 -0.00175332 0.02442806 0.00277799 0.00733016
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20 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390
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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 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00093274 -0.00915034 0.27873710 -0.01587346 0.03086275
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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 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423
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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 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00032692 -0.00729521 -0.06546989 0.04226598 -0.83175743
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36 0.01267654 -0.72853362 -0.07147186 -0.03997098 0.17169146
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37 -0.00122687 -0.01979179 -0.00225232 0.36540494 0.09254415
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38 -0.00534356 0.77286156 0.04981670 -3.02611757 -0.74955121
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39 -0.00074478 -0.87297898 -0.27320303 1.89044121 0.39878047
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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 -0.00014384 -0.00318931 0.01821816 0.02037832 0.47931789
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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 0.00001310 0.01158297 -0.07164356 -0.07350624 -1.74912790
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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 -0.00069911 -0.00461644 0.01899845 0.03513768 0.89499450
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49 0.00010405 -0.00879038 -0.00095679 0.02572424 0.00456029
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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 0.00010405 -0.00879038 -0.00095679 0.02572424 0.00456029
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00004145 -0.00884759 0.00301542 0.02533496 0.01140532
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55 0.00010783 -0.07825335 0.00765816 0.32740894 0.10148932
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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 0.00010783 -0.07825335 0.00765816 0.32740894 0.10148932
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00056018 -0.07800399 -0.00784764 0.32889382 0.07056228
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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 0.00000210 -0.00210752 0.01161054 0.01348257 0.31203693
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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 0.00000210 -0.00210752 0.01161054 0.01348257 0.31203693
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00011439 -0.00473378 0.02797490 0.02989200 0.70066039
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.09061227
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.09265090
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.70859439
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.57563865
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5 0.30773595 0.64135622 -0.16400801 0.01645967 0.00000000
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6 0.64135622 -0.30773595 0.01645967 0.16400801 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.38204311
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8 -1.11103841 -2.31552864 0.59014954 -0.05922678 0.00000000
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9 -2.31552864 1.11103841 -0.05922678 -0.59014954 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.36957189
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11 0.62604748 1.30475316 -0.37963258 0.03809952 0.00000000
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12 1.30475316 -0.62604748 0.03809952 0.37963258 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.95514438
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00125394
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00017243 -0.00035936 -0.00159548 0.00016012 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.00125394
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18 -0.00035936 0.00017243 0.00016012 0.00159548 0.00000000
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|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01143569
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|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09225025
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|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00075923 0.00158233 0.00714259 -0.00071682 0.00000000
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|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09225025
|
|
24 0.00158233 -0.00075923 -0.00071682 -0.00714259 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04244280
|
|
26 0.44799696 0.93367590 -0.23708392 0.02379349 0.00000000
|
|
27 0.41755255 -0.20035033 0.01064077 0.10602715 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.24699375
|
|
29 0.20035033 0.41755255 -0.10602715 0.01064077 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.20041810 0.41769381 -0.10542769 0.01058061 0.00000000
|
|
32 0.93367590 -0.44799696 0.02379349 0.23708392 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.24699375
|
|
34 0.41769381 -0.20041810 0.01058061 0.10542769 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.54886769
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.05250152
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09245048
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.68829092
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.57617455
|
|
40 0.09718537 0.20254521 0.75868143 -0.07614046 0.00000000
|
|
41 0.20254521 -0.09718537 -0.07614046 -0.75868143 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.58259966
|
|
43 -0.35409826 -0.73798049 -2.76322178 0.27731398 0.00000000
|
|
44 -0.73798049 0.35409826 0.27731398 2.76322178 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.11955256
|
|
46 0.17427115 0.36320062 1.48896671 -0.14943111 0.00000000
|
|
47 0.36320062 -0.17427115 -0.14943111 -1.48896671 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.27660698
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00163829
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00061622 0.00128427 -0.00039250 0.00003939 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00163829
|
|
53 0.00128427 -0.00061622 0.00003939 0.00039250 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00918508
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08166364
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00264911 -0.00552104 0.00171524 -0.00017214 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08166364
|
|
59 -0.00552104 0.00264911 -0.00017214 -0.00171524 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04578277
|
|
61 0.14233901 0.29665045 1.10631372 -0.11102846 0.00000000
|
|
62 0.13266612 -0.06365594 -0.04965344 -0.49475854 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37840654
|
|
64 0.06365594 0.13266612 0.49475854 -0.04965344 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.06389018 0.13315429 0.49461651 -0.04963918 0.00000000
|
|
67 0.29665045 -0.14233901 -0.11102846 -1.10631372 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.37840654
|
|
69 0.13315429 -0.06389018 -0.04963918 -0.49461651 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.84377132
|
|
11 12 13 14 15
|
|
1 -2.81603543 0.73888128 0.08569726 0.00000000 0.00000000
|
|
2 -1.26010749 0.40064482 0.10155947 0.00000000 0.00000000
|
|
3 6.59205293 -1.84512322 -0.28277282 0.00000000 0.00000000
|
|
4 -0.71032332 0.35252748 0.04384714 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.29667924 -2.11817353
|
|
6 0.00000000 0.00000000 0.00000000 2.11817353 0.29667924
|
|
7 0.04065626 0.08506374 1.70953367 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -1.12622880 8.04083244
|
|
9 0.00000000 0.00000000 0.00000000 -8.04083244 -1.12622880
|
|
10 -0.15564402 -0.32171444 -6.49726513 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.21374070 -1.52602487
|
|
12 0.00000000 0.00000000 0.00000000 1.52602487 0.21374070
|
|
13 -0.01199356 0.10389146 1.19613446 0.00000000 0.00000000
|
|
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21 22 23 24 25
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26 27 28 29 30
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59 1.04031940 0.26897076 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 1.46851860 0.07866365 0.02135116
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31 32 33 34 35
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2 0.00000000 0.00000000 -0.03132488 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00873882
|
|
14 -0.00099232 -1.05984490 0.00000000 0.00000000 0.57328620
|
|
15 -1.22380348 0.00114584 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.23389976 -1.19987056 0.00000000
|
|
17 0.00099232 1.05984490 0.00000000 0.00000000 0.57328620
|
|
18 0.00000000 0.00000000 1.19987056 0.23389976 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.15949877
|
|
20 0.00048349 0.51638292 0.00000000 0.00000000 -0.28524373
|
|
21 0.59626764 -0.00055828 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.11397081 0.58465311 0.00000000
|
|
23 -0.00048349 -0.51638292 0.00000000 0.00000000 -0.28524373
|
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24 0.00000000 0.00000000 -0.58465311 -0.11397081 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.56247865
|
|
26 0.00000000 0.00000000 0.00001440 -0.00007387 0.00000000
|
|
27 0.00000000 0.00000000 0.00003303 0.00000644 0.00000000
|
|
28 -0.00000001 -0.00001124 0.00000000 0.00000000 0.00422688
|
|
29 0.00000000 0.00000000 0.00000644 -0.00003303 0.00000000
|
|
30 -0.00001298 0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000018 -0.00000094 0.00000000
|
|
32 0.00000000 0.00000000 0.00007387 0.00001440 0.00000000
|
|
33 0.00000001 0.00001124 0.00000000 0.00000000 0.00422688
|
|
34 0.00000000 0.00000000 0.00000094 0.00000018 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01246778
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.52515361
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.20744271
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.29339678
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.12471256
|
|
40 0.00000000 0.00000000 0.00473650 -0.02429754 0.00000000
|
|
41 0.00000000 0.00000000 0.02429754 0.00473650 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.13374991
|
|
43 0.00000000 0.00000000 -0.01089498 0.05588962 0.00000000
|
|
44 0.00000000 0.00000000 -0.05588962 -0.01089498 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.32453103
|
|
46 0.00000000 0.00000000 0.00270823 -0.01389280 0.00000000
|
|
47 0.00000000 0.00000000 0.01389280 0.00270823 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.08106952
|
|
49 -0.00000243 -0.00259739 0.00000000 0.00000000 0.18862263
|
|
50 -0.00299921 0.00000281 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.01087898 0.05580752 0.00000000
|
|
52 0.00000243 0.00259739 0.00000000 0.00000000 0.18862263
|
|
53 0.00000000 0.00000000 -0.05580752 -0.01087898 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.41346358
|
|
55 0.00000115 0.00123082 0.00000000 0.00000000 -0.11124599
|
|
56 0.00142122 -0.00000133 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00515516 -0.02644521 0.00000000
|
|
58 -0.00000115 -0.00123082 0.00000000 0.00000000 -0.11124599
|
|
59 0.00000000 0.00000000 0.02644521 0.00515516 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.17449583
|
|
61 0.00000000 0.00000000 0.00370466 -0.01900436 0.00000000
|
|
62 0.00000000 0.00000000 0.00849901 0.00165678 0.00000000
|
|
63 0.00000001 0.00000823 0.00000000 0.00000000 0.05058598
|
|
64 0.00000000 0.00000000 0.00165678 -0.00849901 0.00000000
|
|
65 0.00000951 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00169590 -0.00869969 0.00000000
|
|
67 0.00000000 0.00000000 0.01900436 0.00370466 0.00000000
|
|
68 -0.00000001 -0.00000823 0.00000000 0.00000000 0.05058598
|
|
69 0.00000000 0.00000000 0.00869969 0.00169590 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.11563085
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.52595719
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.19776562
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.32603800
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.10007111
|
|
5 0.00000000 0.00000000 0.00126087 0.02360285 0.00000000
|
|
6 0.00000000 0.00000000 0.02360285 -0.00126087 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.16520435
|
|
8 0.00000000 0.00000000 -0.00274874 -0.05145486 0.00000000
|
|
9 0.00000000 0.00000000 -0.05145486 0.00274874 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.39266665
|
|
11 0.00000000 0.00000000 0.00072999 0.01366504 0.00000000
|
|
12 0.00000000 0.00000000 0.01366504 -0.00072999 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.10602839
|
|
14 -0.00002222 -0.00261557 0.00000000 0.00000000 0.21312338
|
|
15 0.00302020 -0.00002566 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00305484 -0.05718477 0.00000000
|
|
17 0.00002222 0.00261557 0.00000000 0.00000000 0.21312338
|
|
18 0.00000000 0.00000000 -0.05718477 0.00305484 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.39248483
|
|
20 0.00001107 0.00130317 0.00000000 0.00000000 -0.08140519
|
|
21 -0.00150477 0.00001279 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00152218 0.02849437 0.00000000
|
|
23 -0.00001107 -0.00130317 0.00000000 0.00000000 -0.08140519
|
|
24 0.00000000 0.00000000 0.02849437 -0.00152218 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.22416369
|
|
26 0.00000000 0.00000000 0.00087857 0.01644623 0.00000000
|
|
27 0.00000000 0.00000000 0.00735498 -0.00039291 0.00000000
|
|
28 0.00000007 0.00000829 0.00000000 0.00000000 0.05841579
|
|
29 0.00000000 0.00000000 0.00039291 0.00735498 0.00000000
|
|
30 -0.00000957 0.00000008 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00040386 0.00755994 0.00000000
|
|
32 0.00000000 0.00000000 0.01644623 -0.00087857 0.00000000
|
|
33 -0.00000007 -0.00000829 0.00000000 0.00000000 0.05841579
|
|
34 0.00000000 0.00000000 0.00755994 -0.00040386 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.13596281
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.15326391
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.04885930
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.13313016
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.00463253
|
|
40 0.00000000 0.00000000 -0.00011034 -0.00206546 0.00000000
|
|
41 0.00000000 0.00000000 -0.00206546 0.00011034 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.10797852
|
|
43 0.00000000 0.00000000 0.00025398 0.00475430 0.00000000
|
|
44 0.00000000 0.00000000 0.00475430 -0.00025398 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.27290822
|
|
46 0.00000000 0.00000000 -0.00006707 -0.00125553 0.00000000
|
|
47 0.00000000 0.00000000 -0.00125553 0.00006707 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.07313144
|
|
49 0.00900161 1.05945987 0.00000000 0.00000000 -0.58154237
|
|
50 -1.22335889 0.01039416 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.06519058 -1.22033005 0.00000000
|
|
52 -0.00900161 -1.05945987 0.00000000 0.00000000 -0.58154237
|
|
53 0.00000000 0.00000000 -1.22033005 0.06519058 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.15163508
|
|
55 -0.00436581 -0.51384155 0.00000000 0.00000000 0.27317998
|
|
56 0.59333312 -0.00504120 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.03162299 0.59196416 0.00000000
|
|
58 0.00436581 0.51384155 0.00000000 0.00000000 0.27317998
|
|
59 0.00000000 0.00000000 0.59196416 -0.03162299 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.57653106
|
|
61 0.00000000 0.00000000 -0.00008380 -0.00156866 0.00000000
|
|
62 0.00000000 0.00000000 -0.00070153 0.00003748 0.00000000
|
|
63 -0.00000010 -0.00001233 0.00000000 0.00000000 0.04203909
|
|
64 0.00000000 0.00000000 -0.00003748 -0.00070153 0.00000000
|
|
65 0.00001423 -0.00000012 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00003981 -0.00074530 0.00000000
|
|
67 0.00000000 0.00000000 -0.00156866 0.00008380 0.00000000
|
|
68 0.00000010 0.00001233 0.00000000 0.00000000 0.04203909
|
|
69 0.00000000 0.00000000 -0.00074530 0.00003981 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.09952047
|
|
61 62 63 64 65
|
|
1 14.05921717 0.00000000 0.00000000 4.82827069 0.26694549
|
|
2 -3.19602812 0.00000000 0.00000000 -0.99976874 -0.05399548
|
|
3 -9.27703967 0.00000000 0.00000000 -3.31987293 -0.14592258
|
|
4 -3.72620927 0.00000000 0.00000000 -1.21186022 -0.08261094
|
|
5 0.00000000 0.34147980 1.29235665 0.00000000 0.00000000
|
|
6 0.00000000 1.29235665 -0.34147980 0.00000000 0.00000000
|
|
7 -0.07386223 0.00000000 0.00000000 0.36327370 -1.23670793
|
|
8 0.00000000 -2.25935418 -8.55070029 0.00000000 0.00000000
|
|
9 0.00000000 -8.55070029 2.25935418 0.00000000 0.00000000
|
|
10 0.56820526 0.00000000 0.00000000 -2.44714304 8.01451154
|
|
11 0.00000000 0.16671899 0.63096090 0.00000000 0.00000000
|
|
12 0.00000000 0.63096090 -0.16671899 0.00000000 0.00000000
|
|
13 -0.03239674 0.00000000 0.00000000 0.18416948 -0.60114311
|
|
14 -0.54772821 0.00000000 0.00000000 -0.22705615 -0.01839857
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00041320 0.00156378 0.00000000 0.00000000
|
|
17 -0.54772821 0.00000000 0.00000000 -0.22705615 -0.01839857
|
|
18 0.00000000 0.00156378 -0.00041320 0.00000000 0.00000000
|
|
19 -0.56360101 0.00000000 0.00000000 -0.19408606 -0.01669351
|
|
20 0.91131332 0.00000000 0.00000000 0.35155223 0.01357808
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00034329 -0.00129921 0.00000000 0.00000000
|
|
23 0.91131332 0.00000000 0.00000000 0.35155223 0.01357808
|
|
24 0.00000000 -0.00129921 0.00034329 0.00000000 0.00000000
|
|
25 0.92385939 0.00000000 0.00000000 0.32679591 0.01343636
|
|
26 0.00000000 1.26728749 4.79614733 0.00000000 0.00000000
|
|
27 0.00000000 2.14490229 -0.56674820 0.00000000 0.00000000
|
|
28 -0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
|
|
29 0.00000000 0.56674820 2.14490229 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.56665319 2.14454274 0.00000000 0.00000000
|
|
32 0.00000000 4.79614733 -1.26728749 0.00000000 0.00000000
|
|
33 -0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
|
|
34 0.00000000 2.14454274 -0.56665319 0.00000000 0.00000000
|
|
35 -0.32808143 0.00000000 0.00000000 1.37437483 -4.47640477
|
|
36 5.04144023 0.00000000 0.00000000 -13.10325848 -4.84219127
|
|
37 -1.21826687 0.00000000 0.00000000 2.91488024 1.08403733
|
|
38 -3.22584929 0.00000000 0.00000000 8.69727173 3.22077659
|
|
39 -1.38482132 0.00000000 0.00000000 3.42897775 1.30690081
|
|
40 0.00000000 0.06780759 0.25662305 0.00000000 0.00000000
|
|
41 0.00000000 0.25662305 -0.06780759 0.00000000 0.00000000
|
|
42 0.03060127 0.00000000 0.00000000 -0.16961241 0.43383284
|
|
43 0.00000000 -0.47803918 -1.80917617 0.00000000 0.00000000
|
|
44 0.00000000 -1.80917617 0.47803918 0.00000000 0.00000000
|
|
45 -0.33689012 0.00000000 0.00000000 1.21942076 -3.15564268
|
|
46 0.00000000 0.03193734 0.12086932 0.00000000 0.00000000
|
|
47 0.00000000 0.12086932 -0.03193734 0.00000000 0.00000000
|
|
48 0.01764244 0.00000000 0.00000000 -0.06470664 0.17680555
|
|
49 -0.16506745 0.00000000 0.00000000 0.53152546 0.21138547
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.00228573 -0.00865054 0.00000000 0.00000000
|
|
52 -0.16506745 0.00000000 0.00000000 0.53152546 0.21138547
|
|
53 0.00000000 -0.00865054 0.00228573 0.00000000 0.00000000
|
|
54 -0.20377572 0.00000000 0.00000000 0.54113270 0.15056478
|
|
55 0.29459514 0.00000000 0.00000000 -0.85569287 -0.34274139
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00187501 0.00709611 0.00000000 0.00000000
|
|
58 0.29459514 0.00000000 0.00000000 -0.85569287 -0.34274139
|
|
59 0.00000000 0.00709611 -0.00187501 0.00000000 0.00000000
|
|
60 0.32340372 0.00000000 0.00000000 -0.86562603 -0.29087190
|
|
61 0.00000000 0.27192321 1.02911438 0.00000000 0.00000000
|
|
62 0.00000000 0.46023394 -0.12160776 0.00000000 0.00000000
|
|
63 0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
|
|
64 0.00000000 0.12160776 0.46023394 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.12110611 0.45833544 0.00000000 0.00000000
|
|
67 0.00000000 1.02911438 -0.27192321 0.00000000 0.00000000
|
|
68 0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
|
|
69 0.00000000 0.45833544 -0.12110611 0.00000000 0.00000000
|
|
70 0.20188243 0.00000000 0.00000000 -0.69876499 1.80759099
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 0.23550406 54.48756705 53.94990842
|
|
2 0.00000000 0.00000000 -0.07964440 -26.47291077 -26.06791116
|
|
3 0.00000000 0.00000000 -0.09939044 -31.99702097 -31.98033530
|
|
4 0.00000000 0.00000000 -0.14764417 -15.38619481 -15.05614325
|
|
5 0.32313897 -0.09392905 0.00000000 0.00000000 0.00000000
|
|
6 -0.09392905 -0.32313897 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.75216921 0.05868378 -0.01213730
|
|
8 -2.03252219 0.59080738 0.00000000 0.00000000 0.00000000
|
|
9 0.59080738 2.03252219 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 4.39936110 -0.21114810 0.03641042
|
|
11 0.16352932 -0.04753421 0.00000000 0.00000000 0.00000000
|
|
12 -0.04753421 -0.16352932 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.42683471 0.03102207 0.01055992
|
|
14 0.00000000 0.00000000 -0.02814556 3.54817158 3.47676870
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00830168 0.00241311 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.02814556 3.54817158 3.47676870
|
|
18 0.00241311 0.00830168 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.05099767 3.52879225 3.49405964
|
|
20 0.00000000 0.00000000 0.03851898 3.25553253 3.30751815
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00694262 -0.00201806 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.03851898 3.25553253 3.30751815
|
|
24 -0.00201806 -0.00694262 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.03090403 3.28206289 3.28543825
|
|
26 1.12519453 -0.32706813 0.00000000 0.00000000 0.00000000
|
|
27 -0.14626931 -0.50320229 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.06000595 0.03737377 -0.00244510
|
|
29 0.50320229 -0.14626931 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.50508219 -0.14681576 0.00000000 0.00000000 0.00000000
|
|
32 -0.32706813 -1.12519453 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.06000595 0.03737377 -0.00244510
|
|
34 -0.14681576 -0.50508219 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.38934140 0.09600106 -0.01818224
|
|
36 0.00000000 0.00000000 0.34517027 53.02395182 -55.39249350
|
|
37 0.00000000 0.00000000 -0.04425311 -25.76509040 26.76812831
|
|
38 0.00000000 0.00000000 -0.31336202 -31.12874548 32.82667327
|
|
39 0.00000000 0.00000000 -0.00744940 -14.97782581 15.46368834
|
|
40 -1.28114293 0.37239874 0.00000000 0.00000000 0.00000000
|
|
41 0.37239874 1.28114293 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.39955988 -0.05902929 -0.01055348
|
|
43 8.49259809 -2.46860263 0.00000000 0.00000000 0.00000000
|
|
44 -2.46860263 -8.49259809 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.79018812 0.21220002 0.03069807
|
|
46 -0.63165680 0.18360808 0.00000000 0.00000000 0.00000000
|
|
47 0.18360808 0.63165680 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.73116928 -0.03075506 0.01139009
|
|
49 0.00000000 0.00000000 -0.00122186 3.45366638 -3.57048037
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00224977 0.00065395 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.00122186 3.45366638 -3.57048037
|
|
53 0.00065395 0.00224977 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.05664458 3.43380322 -3.58726746
|
|
55 0.00000000 0.00000000 0.01405085 3.16546454 -3.39334028
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00185906 -0.00054039 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.01405085 3.16546454 -3.39334028
|
|
59 -0.00054039 -0.00185906 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.06205970 3.19259331 -3.37196774
|
|
61 -4.76006383 1.38364091 0.00000000 0.00000000 0.00000000
|
|
62 0.61878302 2.12876526 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.16935056 -0.03745544 -0.00143243
|
|
64 -2.12876526 0.61878302 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -2.12925583 0.61892562 0.00000000 0.00000000 0.00000000
|
|
67 1.38364091 4.76006383 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.16935056 -0.03745544 -0.00143243
|
|
69 0.61892562 2.12925583 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.86315360 -0.09652260 -0.01558113
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.01267654 -0.72853362 0.07147186 -0.03997098 0.17169146
|
|
2 0.00122687 -0.01979179 0.00225232 0.36540494 0.09254415
|
|
3 0.00534356 0.77286156 -0.04981670 -3.02611757 -0.74955121
|
|
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6 7 8 9 10
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11 12 13 14 15
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27 0.00000000 0.00000000 0.00000000 -0.17384553 0.41724739
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28 0.04820705 0.00020414 -0.76668230 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.41724739 0.17384553
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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 0.41835536 0.17430717
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32 0.00000000 0.00000000 0.00000000 -0.38873043 0.93299352
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33 0.04820705 0.00020414 -0.76668230 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 -0.17430717 0.41835536
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35 0.11276253 -0.00038511 -1.72097293 0.00000000 0.00000000
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39 -0.71032332 0.35252748 -0.04384714 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 1.97433540 0.82260404
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41 0.00000000 0.00000000 0.00000000 -0.82260404 1.97433540
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42 -0.04065626 -0.08506374 1.70953367 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -7.49480621 -3.12270037
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44 0.00000000 0.00000000 0.00000000 3.12270037 -7.49480621
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45 0.15564402 0.32171444 -6.49726513 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 1.42239759 0.59263994
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47 0.00000000 0.00000000 0.00000000 -0.59263994 1.42239759
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48 0.01199356 -0.10389146 1.19613446 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00291600 0.00121495
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52 -0.05784169 0.01654815 -0.00913998 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 -0.00121495 0.00291600
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59 0.00000000 0.00000000 0.00000000 0.00785355 -0.01884933
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60 -0.92725401 0.28369994 -0.14832870 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 2.91836293 1.21593177
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62 0.00000000 0.00000000 0.00000000 -0.54378122 1.30513158
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63 -0.02714830 -0.05423741 1.12869677 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 1.30513158 0.54378122
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 1.30546416 0.54391979
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67 0.00000000 0.00000000 0.00000000 -1.21593177 2.91836293
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68 -0.02714830 -0.05423741 1.12869677 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 -0.54391979 1.30546416
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70 -0.06256166 -0.12619793 2.52759050 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 -0.09492860 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.09766058 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.08275051 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.18853638 0.00000000 0.00000000
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5 -0.92952450 1.96038188 0.00000000 0.00000000 0.00000000
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6 -1.96038188 -0.92952450 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 1.58398495 0.00000000 0.00000000
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8 3.51256688 -7.40805911 0.00000000 0.00000000 0.00000000
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9 7.40805911 3.51256688 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -5.97931580 0.00000000 0.00000000
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13 0.00000000 0.00000000 1.19236331 0.00000000 0.00000000
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14 0.00000000 0.00000000 -0.02939519 -0.00060512 0.00000038
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15 0.00000000 0.00000000 0.00000000 0.00000044 0.00069873
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17 0.00000000 0.00000000 -0.02939519 0.00060512 -0.00000038
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20 0.00000000 0.00000000 0.14743167 0.00422517 -0.00000267
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21 0.00000000 0.00000000 0.00000000 -0.00000308 -0.00487880
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23 0.00000000 0.00000000 0.14743167 -0.00422517 0.00000267
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24 0.02395173 0.01135683 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 -0.31521767 0.00000000 0.00000000
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27 -1.29402589 -0.61356860 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 1.04693088 0.00000537 -0.00000000
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29 -0.61356860 1.29402589 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000620
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31 -0.61338676 1.29364238 0.00000000 0.00000000 0.00000000
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32 -2.89352986 -1.37198111 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 1.04693088 -0.00000537 0.00000000
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34 -1.29364238 -0.61338676 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 2.33516413 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.08960886 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.04756539 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.03948063 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.18367460 0.00000000 0.00000000
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40 0.29754782 -0.62753306 0.00000000 0.00000000 0.00000000
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41 0.62753306 0.29754782 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 1.18330663 0.00000000 0.00000000
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43 -1.13365415 2.39089454 0.00000000 0.00000000 0.00000000
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44 -2.39089454 -1.13365415 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -4.49332546 0.00000000 0.00000000
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46 0.22911291 -0.48320276 0.00000000 0.00000000 0.00000000
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47 0.48320276 0.22911291 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.97203335 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.04402926 -0.12725533 0.00008044
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50 0.00000000 0.00000000 0.00000000 0.00009288 0.14694180
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51 -0.00660258 0.01392494 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.04402926 0.12725533 -0.00008044
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53 -0.01392494 -0.00660258 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.07535017 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.27037848 0.93423863 -0.00059055
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56 0.00000000 0.00000000 0.00000000 -0.00068191 -1.07876585
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57 0.04433170 -0.09349627 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.27037848 -0.93423863 0.00059055
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59 0.09349627 0.04433170 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.55703542 0.00000000 0.00000000
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61 0.43864712 -0.92511372 0.00000000 0.00000000 0.00000000
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62 0.41372343 0.19616896 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.78253445 0.00001087 -0.00000001
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64 0.19616896 -0.41372343 0.00000000 0.00000000 0.00000000
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|
|
66 0.00000000 0.00000000 0.00345547 -0.00673614 0.00000000
|
|
67 0.00000000 0.00000000 0.01465409 0.00751718 0.00000000
|
|
68 0.00000006 -0.00000829 0.00000000 0.00000000 0.05841579
|
|
69 0.00000000 0.00000000 0.00673614 0.00345547 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.13596281
|
|
61 62 63 64 65
|
|
1 5.04144023 0.00000000 -0.00000000 13.10325848 4.84219127
|
|
2 -1.21826687 0.00000000 0.00000000 -2.91488024 -1.08403733
|
|
3 -3.22584929 0.00000000 0.00000000 -8.69727173 -3.22077659
|
|
4 -1.38482132 0.00000000 0.00000000 -3.42897775 -1.30690081
|
|
5 0.00000000 -0.24450460 0.10329937 0.00000000 0.00000000
|
|
6 0.00000000 0.10329937 0.24450460 0.00000000 0.00000000
|
|
7 -0.03060127 0.00000000 0.00000000 -0.16961241 0.43383284
|
|
8 0.00000000 1.72374187 -0.72825396 0.00000000 0.00000000
|
|
9 0.00000000 -0.72825396 -1.72374187 0.00000000 0.00000000
|
|
10 0.33689012 0.00000000 0.00000000 1.21942076 -3.15564268
|
|
11 0.00000000 -0.11516154 0.04865395 0.00000000 0.00000000
|
|
12 0.00000000 0.04865395 0.11516154 0.00000000 0.00000000
|
|
13 -0.01764244 0.00000000 0.00000000 -0.06470664 0.17680555
|
|
14 -0.16506745 0.00000000 0.00000000 -0.53152546 -0.21138547
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00824204 0.00348213 0.00000000 0.00000000
|
|
17 -0.16506745 0.00000000 0.00000000 -0.53152546 -0.21138547
|
|
18 0.00000000 0.00348213 0.00824204 0.00000000 0.00000000
|
|
19 -0.20377572 0.00000000 0.00000000 -0.54113270 -0.15056478
|
|
20 0.29459514 0.00000000 0.00000000 0.85569287 0.34274139
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00676101 -0.00285642 0.00000000 0.00000000
|
|
23 0.29459514 0.00000000 0.00000000 0.85569287 0.34274139
|
|
24 0.00000000 -0.00285642 -0.00676101 0.00000000 0.00000000
|
|
25 0.32340372 0.00000000 0.00000000 0.86562603 0.29087190
|
|
26 0.00000000 -0.98051676 0.41425298 0.00000000 0.00000000
|
|
27 0.00000000 0.18525957 0.43850042 0.00000000 0.00000000
|
|
28 -0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
|
|
29 0.00000000 -0.43850042 0.18525957 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.43669157 0.18449535 0.00000000 0.00000000
|
|
32 0.00000000 0.41425298 0.98051676 0.00000000 0.00000000
|
|
33 -0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
|
|
34 0.00000000 0.18449535 0.43669157 0.00000000 0.00000000
|
|
35 -0.20188243 0.00000000 0.00000000 -0.69876499 1.80759099
|
|
36 14.05921717 0.00000000 0.00000000 -4.82827069 -0.26694549
|
|
37 -3.19602812 0.00000000 0.00000000 0.99976874 0.05399548
|
|
38 -9.27703967 0.00000000 0.00000000 3.31987293 0.14592258
|
|
39 -3.72620927 0.00000000 0.00000000 1.21186022 0.08261094
|
|
40 0.00000000 -1.23132800 0.52021681 0.00000000 0.00000000
|
|
41 0.00000000 0.52021681 1.23132800 0.00000000 0.00000000
|
|
42 0.07386223 0.00000000 0.00000000 0.36327370 -1.23670793
|
|
43 0.00000000 8.14691259 -3.44194304 0.00000000 0.00000000
|
|
44 0.00000000 -3.44194304 -8.14691259 -0.00000000 0.00000000
|
|
45 -0.56820526 0.00000000 0.00000000 -2.44714304 8.01451154
|
|
46 0.00000000 -0.60116518 0.25398288 0.00000000 0.00000000
|
|
47 0.00000000 0.25398288 0.60116518 0.00000000 0.00000000
|
|
48 0.03239674 0.00000000 0.00000000 0.18416948 -0.60114311
|
|
49 -0.54772821 0.00000000 0.00000000 0.22705615 0.01839857
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00148994 -0.00062948 0.00000000 0.00000000
|
|
52 -0.54772821 0.00000000 0.00000000 0.22705615 0.01839857
|
|
53 0.00000000 -0.00062948 -0.00148994 0.00000000 0.00000000
|
|
54 -0.56360101 0.00000000 0.00000000 0.19408606 0.01669351
|
|
55 0.91131332 0.00000000 0.00000000 -0.35155223 -0.01357808
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00123785 0.00052297 0.00000000 0.00000000
|
|
58 0.91131332 0.00000000 0.00000000 -0.35155223 -0.01357808
|
|
59 0.00000000 0.00052297 0.00123785 0.00000000 0.00000000
|
|
60 0.92385939 0.00000000 0.00000000 -0.32679591 -0.01343636
|
|
61 0.00000000 -4.56966000 1.93060982 0.00000000 0.00000000
|
|
62 0.00000000 0.86339496 2.04361408 0.00000000 0.00000000
|
|
63 0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
|
|
64 0.00000000 -2.04361408 0.86339496 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -2.04327151 0.86325023 0.00000000 0.00000000
|
|
67 0.00000000 1.93060982 4.56966000 0.00000000 0.00000000
|
|
68 0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
|
|
69 0.00000000 0.86325023 2.04327151 0.00000000 0.00000000
|
|
70 0.32808143 0.00000000 0.00000000 1.37437483 -4.47640477
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 0.34517027 53.02395183 55.39249350
|
|
2 0.00000000 0.00000000 -0.04425311 -25.76509040 -26.76812831
|
|
3 0.00000000 0.00000000 -0.31336202 -31.12874548 -32.82667327
|
|
4 0.00000000 0.00000000 -0.00744940 -14.97782581 -15.46368834
|
|
5 -0.48485375 -1.24295007 0.00000000 0.00000000 0.00000000
|
|
6 -1.24295007 0.48485375 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 1.39955988 0.05902929 -0.01055348
|
|
8 3.21405829 8.23942052 0.00000000 0.00000000 0.00000000
|
|
9 8.23942052 -3.21405829 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -8.79018812 -0.21220002 0.03069807
|
|
11 -0.23905309 -0.61282613 0.00000000 0.00000000 0.00000000
|
|
12 -0.61282613 0.23905309 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.73116928 0.03075506 0.01139009
|
|
14 0.00000000 0.00000000 -0.00122186 3.45366638 3.57048037
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00085143 0.00218270 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.00122186 3.45366638 3.57048037
|
|
18 0.00218270 -0.00085143 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.05664458 3.43380322 3.58726746
|
|
20 0.00000000 0.00000000 0.01405085 3.16546454 3.39334028
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00070357 -0.00180364 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.01405085 3.16546454 3.39334028
|
|
24 -0.00180364 0.00070357 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.06205970 3.19259331 3.37196774
|
|
26 -1.80146552 -4.61815892 0.00000000 0.00000000 0.00000000
|
|
27 -2.06530346 0.80563987 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 2.16935056 0.03745544 -0.00143243
|
|
29 -0.80563987 -2.06530346 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.80582553 -2.06577940 0.00000000 0.00000000 0.00000000
|
|
32 -4.61815892 1.80146552 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 2.16935056 0.03745544 -0.00143243
|
|
34 -2.06577940 0.80582553 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 4.86315360 0.09652260 -0.01558113
|
|
36 0.00000000 0.00000000 0.23550406 54.48756705 -53.94990843
|
|
37 0.00000000 0.00000000 -0.07964440 -26.47291077 26.06791116
|
|
38 0.00000000 0.00000000 -0.09939044 -31.99702097 31.98033530
|
|
39 0.00000000 0.00000000 -0.14764417 -15.38619481 15.05614325
|
|
40 0.12229326 0.31350569 0.00000000 0.00000000 0.00000000
|
|
41 0.31350569 -0.12229326 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.75216921 -0.05868378 -0.01213730
|
|
43 -0.76921629 -1.97192954 0.00000000 0.00000000 0.00000000
|
|
44 -1.97192954 0.76921629 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -4.39936110 0.21114810 0.03641042
|
|
46 0.06188834 0.15865426 0.00000000 0.00000000 0.00000000
|
|
47 0.15865426 -0.06188834 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.42683471 -0.03102207 0.01055992
|
|
49 0.00000000 0.00000000 -0.02814556 3.54817158 -3.47676870
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00314181 0.00805420 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.02814556 3.54817158 -3.47676870
|
|
53 0.00805420 -0.00314181 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.05099767 3.52879225 -3.49405964
|
|
55 0.00000000 0.00000000 0.03851898 3.25553253 -3.30751815
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00262746 -0.00673565 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.03851898 3.25553253 -3.30751815
|
|
59 -0.00673565 0.00262746 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.03090403 3.28206289 -3.28543825
|
|
61 0.42583445 1.09165073 0.00000000 0.00000000 0.00000000
|
|
62 0.48820105 -0.19043895 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510
|
|
64 0.19043895 0.48820105 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.19115041 0.49002490 0.00000000 0.00000000 0.00000000
|
|
67 1.09165073 -0.42583445 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510
|
|
69 0.49002490 -0.19115041 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 2.38934140 -0.09600106 -0.01818224
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49990859
|
|
2 0.04807575
|
|
3 0.25311610
|
|
4 0.35842477
|
|
5 0.42799335
|
|
6 0.47336949
|
|
7 0.47336949
|
|
8 0.54966432
|
|
9 0.54966432
|
|
10 0.66818082
|
|
11 1.11613319
|
|
12 1.22698710
|
|
13 1.79938265
|
|
14 1.81788539
|
|
15 1.81788539
|
|
16 1.90147419
|
|
17 1.90147419
|
|
18 1.94613660
|
|
19 2.06806851
|
|
20 2.06806851
|
|
21 2.06968923
|
|
22 2.06968923
|
|
23 2.09475626
|
|
24 2.11279748
|
|
25 2.11279748
|
|
26 2.11430455
|
|
27 2.11430455
|
|
28 2.21980377
|
|
29 3.04707131
|
|
30 3.15069066
|
|
31 4.42383043
|
|
32 4.42383043
|
|
33 4.45035025
|
|
34 4.48854140
|
|
35 4.48854140
|
|
36 4.59105589
|
|
37 6.05486689
|
|
38 6.05486689
|
|
39 6.05486779
|
|
40 6.05486779
|
|
41 6.05492270
|
|
42 6.05492270
|
|
43 6.05679034
|
|
44 6.08652993
|
|
45 6.08652993
|
|
46 6.08653368
|
|
47 6.08653368
|
|
48 6.08657554
|
|
49 6.08657554
|
|
50 6.08841369
|
|
51 8.12064983
|
|
52 8.12064983
|
|
53 8.12077796
|
|
54 8.12077796
|
|
55 8.12617589
|
|
56 8.16474152
|
|
57 8.16474152
|
|
58 8.16504429
|
|
59 8.16504429
|
|
60 8.18198192
|
|
61 9.63349960
|
|
62 9.69841839
|
|
63 9.69841839
|
|
64 9.71101899
|
|
65 9.72366713
|
|
66 9.74600212
|
|
67 9.74600212
|
|
68 9.78691239
|
|
69 22.23432836
|
|
70 22.67973874
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49990859
|
|
2 0.04807575
|
|
3 0.25311610
|
|
4 0.35842477
|
|
5 0.42799335
|
|
6 0.47336949
|
|
7 0.47336949
|
|
8 0.54966432
|
|
9 0.54966432
|
|
10 0.66818082
|
|
11 1.11613319
|
|
12 1.22698710
|
|
13 1.79938265
|
|
14 1.81788539
|
|
15 1.81788539
|
|
16 1.90147419
|
|
17 1.90147419
|
|
18 1.94613660
|
|
19 2.06806851
|
|
20 2.06806851
|
|
21 2.06968923
|
|
22 2.06968923
|
|
23 2.09475626
|
|
24 2.11279748
|
|
25 2.11279748
|
|
26 2.11430455
|
|
27 2.11430455
|
|
28 2.21980377
|
|
29 3.04707131
|
|
30 3.15069066
|
|
31 4.42383043
|
|
32 4.42383043
|
|
33 4.45035025
|
|
34 4.48854140
|
|
35 4.48854140
|
|
36 4.59105589
|
|
37 6.05486689
|
|
38 6.05486689
|
|
39 6.05486779
|
|
40 6.05486779
|
|
41 6.05492270
|
|
42 6.05492270
|
|
43 6.05679034
|
|
44 6.08652993
|
|
45 6.08652993
|
|
46 6.08653368
|
|
47 6.08653368
|
|
48 6.08657554
|
|
49 6.08657554
|
|
50 6.08841369
|
|
51 8.12064983
|
|
52 8.12064983
|
|
53 8.12077796
|
|
54 8.12077796
|
|
55 8.12617589
|
|
56 8.16474152
|
|
57 8.16474152
|
|
58 8.16504429
|
|
59 8.16504429
|
|
60 8.18198192
|
|
61 9.63349960
|
|
62 9.69841839
|
|
63 9.69841839
|
|
64 9.71101899
|
|
65 9.72366713
|
|
66 9.74600212
|
|
67 9.74600212
|
|
68 9.78691239
|
|
69 22.23432836
|
|
70 22.67973874
|
|
|
|
Total CPU time for UHF = 1.481 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.848 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.366132 | 9.962965 |
|
|
| 2 | 0.367434 | 9.998391 |
|
|
| 3 | 0.475966 | 12.951704 |
|
|
| 4 | 0.479836 | 13.056995 |
|
|
| 5 | 0.585071 | 15.920588 |
|
|
| 6 | 0.593165 | 16.140854 |
|
|
| 7 | 0.593165 | 16.140854 |
|
|
| 8 | 0.601658 | 16.371945 |
|
|
| 9 | 0.603539 | 16.423135 |
|
|
| 10 | 0.603539 | 16.423135 |
|
|
| 11 | 0.705018 | 19.184514 |
|
|
| 12 | 0.705845 | 19.207027 |
|
|
| 13 | 0.875106 | 23.812857 |
|
|
| 14 | 0.875106 | 23.812857 |
|
|
| 15 | 0.875656 | 23.827823 |
|
|
| 16 | 0.875656 | 23.827823 |
|
|
| 17 | 0.928313 | 25.260693 |
|
|
| 18 | 0.931564 | 25.349149 |
|
|
| 19 | 1.220863 | 33.221373 |
|
|
| 20 | 1.221545 | 33.239924 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.611468 0.373894 0.091588
|
|
3 -0.000000 0.000000 0.412962 0.170538 0.054113
|
|
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 -1.125580 1.266930 0.494163
|
|
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
9 0.023246 1.337626 -0.000000 1.789783 0.720136
|
|
10 -1.337626 0.023246 -0.000000 1.789783 0.720136
|
|
11 0.000000 -0.000000 -0.133073 0.017708 0.008323
|
|
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
13 -0.000210 -0.004143 -0.000000 0.000017 0.000010
|
|
14 0.004143 -0.000210 0.000000 0.000017 0.000010
|
|
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 0.217316 0.047226 0.029330
|
|
19 0.000000 -0.000000 0.000470 0.000000 0.000000
|
|
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.962965 eV f = 0.0000 <S**2> = 0.2477
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.691329
|
|
1A -> 3A = 0.114850
|
|
1B -> 2B = 0.691329
|
|
1B -> 3B = 0.114850
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.998391 eV f = 0.0916 <S**2> = 0.2694
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.692979
|
|
1A -> 5A = 0.113999
|
|
1B -> 2B = 0.692979
|
|
1B -> 5B = 0.113999
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.951704 eV f = 0.0541 <S**2> = 0.9759
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-------------------------------------------------------------
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1A -> 3A = -0.693470
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1A -> 5A = -0.104176
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1B -> 3B = 0.693470
|
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1B -> 5B = -0.104176
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|
|
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-------------------------------------------------------------
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Excitation n. 4: 13.056995 eV f = 0.0000 <S**2> = 0.9771
|
|
-------------------------------------------------------------
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1A -> 2A = 0.106091
|
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1A -> 3A = 0.692003
|
|
1B -> 2B = -0.106091
|
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1B -> 3B = 0.692003
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|
|
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-------------------------------------------------------------
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Excitation n. 5: 15.920588 eV f = 0.4942 <S**2> = 0.9378
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1A -> 2A = -0.113292
|
|
1A -> 4A = -0.287266
|
|
1A -> 5A = 0.596813
|
|
1A -> 10A = -0.198682
|
|
1B -> 2B = -0.113292
|
|
1B -> 4B = -0.287266
|
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1B -> 5B = 0.596813
|
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1B -> 10B = 0.198682
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|
|
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-------------------------------------------------------------
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Excitation n. 6: 16.140854 eV f = 0.0000 <S**2> = 1.0104
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|
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1A -> 6A = -0.298816
|
|
1A -> 7A = -0.626012
|
|
1A -> 8A = 0.131682
|
|
1B -> 6B = 0.627120
|
|
1B -> 7B = 0.296483
|
|
1B -> 9B = -0.132104
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|
|
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-------------------------------------------------------------
|
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Excitation n. 7: 16.140854 eV f = 0.0000 <S**2> = 1.0104
|
|
-------------------------------------------------------------
|
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1A -> 6A = -0.626012
|
|
1A -> 7A = 0.298816
|
|
1A -> 9A = -0.131682
|
|
1B -> 6B = -0.296483
|
|
1B -> 7B = 0.627120
|
|
1B -> 8B = -0.132104
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 8: 16.371945 eV f = 0.0000 <S**2> = 0.8733
|
|
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|
|
1A -> 4A = 0.308908
|
|
1A -> 5A = -0.593074
|
|
1A -> 10A = 0.201093
|
|
1B -> 4B = -0.308908
|
|
1B -> 5B = 0.593074
|
|
1B -> 10B = 0.201093
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.423135 eV f = 0.7201 <S**2> = 0.9920
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.628410
|
|
1A -> 7A = -0.288200
|
|
1A -> 9A = 0.143547
|
|
1B -> 6B = -0.285859
|
|
1B -> 7B = 0.629478
|
|
1B -> 8B = -0.143664
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.423135 eV f = 0.7201 <S**2> = 0.9920
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.288200
|
|
1A -> 7A = -0.628410
|
|
1A -> 8A = 0.143547
|
|
1B -> 6B = -0.629478
|
|
1B -> 7B = -0.285859
|
|
1B -> 9B = 0.143664
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 19.184514 eV f = 0.0083 <S**2> = 0.8851
|
|
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|
|
1A -> 4A = 0.643033
|
|
1A -> 5A = 0.287466
|
|
1B -> 4B = 0.643033
|
|
1B -> 5B = 0.287466
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 19.207027 eV f = 0.0000 <S**2> = 0.8849
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.632634
|
|
1A -> 5A = -0.309609
|
|
1B -> 4B = 0.632634
|
|
1B -> 5B = 0.309609
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.812857 eV f = 0.0000 <S**2> = 1.0079
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.133368
|
|
1A -> 9A = -0.691224
|
|
1B -> 7B = 0.133575
|
|
1B -> 8B = 0.688220
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.812857 eV f = 0.0000 <S**2> = 1.0079
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.133368
|
|
1A -> 8A = -0.691224
|
|
1B -> 6B = -0.133575
|
|
1B -> 9B = -0.688220
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.827823 eV f = 0.0000 <S**2> = 0.9897
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.132004
|
|
1A -> 8A = -0.163589
|
|
1A -> 9A = 0.674890
|
|
1B -> 7B = 0.132057
|
|
1B -> 8B = 0.641604
|
|
1B -> 9B = 0.265672
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.827823 eV f = 0.0000 <S**2> = 0.9897
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.132004
|
|
1A -> 8A = 0.674890
|
|
1A -> 9A = 0.163589
|
|
1B -> 6B = -0.132057
|
|
1B -> 8B = 0.265672
|
|
1B -> 9B = -0.641604
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 25.260693 eV f = 0.0000 <S**2> = 1.0386
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.193694
|
|
1A -> 10A = -0.674537
|
|
1B -> 5B = 0.193694
|
|
1B -> 10B = -0.674537
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 25.349149 eV f = 0.0293 <S**2> = 0.9458
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.191872
|
|
1A -> 10A = 0.675414
|
|
1B -> 5B = 0.191872
|
|
1B -> 10B = -0.675414
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.221373 eV f = 0.0000 <S**2> = 1.0116
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.690398
|
|
1A -> 12A = 0.134668
|
|
1B -> 11B = -0.690398
|
|
1B -> 12B = 0.134668
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.239924 eV f = 0.0000 <S**2> = 0.9894
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.689228
|
|
1A -> 12A = -0.140561
|
|
1B -> 11B = -0.689228
|
|
1B -> 12B = 0.140561
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.117809
|
|
|
|
Total CPU time for CIS = 0.010 seconds
|
|
|
|
Total CPU time for QuAcK = 18.320 seconds
|
|
|