2595 lines
185 KiB
Plaintext
2595 lines
185 KiB
Plaintext
206 significant shell pairs computed in 0.000097 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.588951 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 7.1809592767
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------------------
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Nuclear repulsion energy = 0.1392571607
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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 = 0.772 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 | -0.7794116210 | -0.3872743946 | 1.000000 |
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| 2 | -0.8695201581 | -0.4202437450 | 0.097276 |
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| 3 | -0.9725385290 | -0.5452559112 | 0.061939 |
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| 4 | -0.9967836277 | -0.5974989795 | 0.018498 |
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| 5 | -0.9995368613 | -0.6145009822 | 0.006722 |
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| 6 | -0.9998545623 | -0.6208446665 | 0.002713 |
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| 7 | -0.9998958720 | -0.6233272699 | 0.001085 |
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| 8 | -0.9999017272 | -0.6243078870 | 0.000432 |
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| 9 | -0.9999025968 | -0.6246954563 | 0.000171 |
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| 10 | -0.9999027289 | -0.6248484884 | 0.000068 |
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| 11 | -0.9999027491 | -0.6249088514 | 0.000027 |
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| 12 | -0.9999027523 | -0.6249326420 | 0.000011 |
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| 13 | -0.9999027527 | -0.6249420128 | 0.000004 |
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| 14 | -0.9999027528 | -0.6249457022 | 0.000002 |
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| 15 | -0.9999027528 | -0.6249471544 | 0.000001 |
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| 16 | -0.9999027528 | -0.6249477258 | 0.000000 |
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| 17 | -0.9999027528 | -0.6249479506 | 0.000000 |
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| 18 | -0.9999027528 | -0.6249480391 | 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: -1.2784416783 au
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One-electron a energy: -0.6392208392 au
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One-electron b energy: -0.6392208392 au
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Kinetic energy: 0.9997525517 au
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Kinetic a energy: 0.4998762758 au
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Kinetic b energy: 0.4998762758 au
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Potential energy: -2.2781942300 au
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Potential a energy: -1.1390971150 au
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Potential b energy: -1.1390971150 au
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-------------------------------------------------
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Two-electron energy: 0.1392817648 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1392817648 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.7642298039 au
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Hartree aa energy: 0.3124740195 au
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Hartree ab energy: 0.1392817648 au
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Hartree bb energy: 0.3124740195 au
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Exchange energy: -0.6249480391 au
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Exchange a energy: -0.3124740195 au
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Exchange b energy: -0.3124740195 au
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-------------------------------------------------
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Electronic energy: -1.1391599135 au
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Nuclear repulsion: 0.1392571607 au
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UHF energy: -0.9999027528 au
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-------------------------------------------------
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UHF HOMO a energy: -13.604035 eV
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UHF LUMO a energy: 1.241483 eV
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UHF HOMOa-LUMOa gap: 14.845518 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.604035 eV
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UHF LUMO b energy: 1.241483 eV
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UHF HOMOb-LUMOb gap : 14.845518 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.235644
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<S**2> (exact) : 0.000000
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<S**2> : 0.999526
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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 0.00331739 -0.72280580 0.11938348 0.02492276 0.00000000
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2 -0.00014883 -0.02108669 -0.02564689 -0.35187623 0.00000000
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3 -0.00261531 0.78275723 0.16264420 2.90866570 0.00000000
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4 0.00076153 -0.87212565 -0.01515904 -1.77097319 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.03039176
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01222257
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7 -0.00017232 -0.00113299 -0.07731517 0.00792769 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.11066268
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.04450492
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10 0.00075418 0.00410874 0.28117141 -0.02885986 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.05268444
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02118796
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13 -0.00011538 -0.00195653 -0.13556996 0.02152511 0.00000000
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14 0.00002755 -0.00893814 -0.00177075 -0.02484174 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007582
|
|
17 0.00002755 -0.00893814 -0.00177075 -0.02484174 0.00000000
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|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00003049
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|
19 0.00006763 -0.00891695 -0.00085478 -0.02494698 0.00000000
|
|
20 0.00032490 -0.07940205 -0.01728264 -0.31817311 0.00000000
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|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00030692
|
|
23 0.00032490 -0.07940205 -0.01728264 -0.31817311 0.00000000
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|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012343
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|
25 0.00021807 -0.07950864 -0.02193543 -0.31744809 0.00000000
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|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.04467855
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|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00803565
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|
28 -0.00011977 -0.00073963 -0.05061160 0.00498421 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01998085
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01999742
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.01796825
|
|
33 -0.00011977 -0.00073963 -0.05061160 0.00498421 0.00000000
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|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00804231
|
|
35 -0.00027894 -0.00165784 -0.11332736 0.01115337 0.00000000
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|
36 1.01080153 0.03628784 -0.06045582 0.06076774 0.00000000
|
|
37 -0.00496048 -0.00778797 -0.23210308 0.06021147 0.00000000
|
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38 -0.00756781 0.11132137 2.51557595 -0.58143203 0.00000000
|
|
39 -0.00271457 -0.07768355 -1.95280529 0.45638121 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.67796230
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.27265431
|
|
42 0.00001514 0.02161448 0.00057174 0.18701138 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.44729416
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.98422185
|
|
45 -0.00005554 -0.07749606 -0.00209308 -0.67506009 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 1.38856301
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.55843473
|
|
48 0.00000839 0.04056347 0.00056362 0.36445172 0.00000000
|
|
49 0.00071975 -0.00128825 -0.02321099 0.00459300 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000243
|
|
52 0.00071975 -0.00128825 -0.02321099 0.00459300 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000098
|
|
54 0.00071964 -0.00098753 -0.02319522 0.00581488 0.00000000
|
|
55 0.00093772 -0.01129467 -0.26634526 0.06418887 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000932
|
|
58 0.00093772 -0.01129467 -0.26634526 0.06418887 0.00000000
|
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000375
|
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60 0.00093905 -0.01306812 -0.26639276 0.05775277 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.98663545
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.17745104
|
|
63 0.00001053 0.01409357 0.00038337 0.12191195 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.44123679
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.44123745
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.39679258
|
|
68 0.00001053 0.01409357 0.00038337 0.12191195 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.17745130
|
|
70 0.00002336 0.03157597 0.00086161 0.27284275 0.00000000
|
|
6 7 8 9 10
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1 0.00000000 0.04636395 0.00000000 0.00000000 -0.05190351
|
|
2 0.00000000 -0.09030765 0.00000000 0.00000000 0.04029551
|
|
3 0.00000000 0.76711062 0.00000000 0.00000000 -0.31113849
|
|
4 0.00000000 -0.58888864 0.00000000 0.00000000 0.30442433
|
|
5 0.01222257 0.00000000 0.36179497 -0.70795141 0.00000000
|
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6 0.03039176 0.00000000 -0.70795141 -0.36179497 0.00000000
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|
7 0.00000000 0.34830952 0.00000000 0.00000000 0.70112709
|
|
8 -0.04450492 0.00000000 -1.31776333 2.57856654 0.00000000
|
|
9 -0.11066268 0.00000000 2.57856654 1.31776333 0.00000000
|
|
10 0.00000000 -1.26850058 0.00000000 0.00000000 -2.55369315
|
|
11 0.02118796 0.00000000 0.70513191 -1.37978460 0.00000000
|
|
12 0.05268444 0.00000000 -1.37978460 -0.70513191 0.00000000
|
|
13 0.00000000 0.61371535 0.00000000 0.00000000 1.41172089
|
|
14 0.00000000 -0.00527530 0.00000000 0.00000000 0.00111715
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00003049 0.00000000 0.00000131 -0.00000255 0.00000000
|
|
17 0.00000000 -0.00527530 0.00000000 0.00000000 0.00111715
|
|
18 -0.00007582 0.00000000 -0.00000255 -0.00000131 0.00000000
|
|
19 0.00000000 -0.00628745 0.00000000 0.00000000 0.00203607
|
|
20 0.00000000 -0.07656798 0.00000000 0.00000000 0.02715199
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00012343 0.00000000 -0.00000579 0.00001133 0.00000000
|
|
23 0.00000000 -0.07656798 0.00000000 0.00000000 0.02715199
|
|
24 0.00030692 0.00000000 0.00001133 0.00000579 0.00000000
|
|
25 0.00000000 -0.07243114 0.00000000 0.00000000 0.02303642
|
|
26 0.01796825 0.00000000 0.52775861 -1.03270493 0.00000000
|
|
27 0.01998085 0.00000000 -0.46183968 -0.23602082 0.00000000
|
|
28 0.00000000 0.22865613 0.00000000 0.00000000 0.45646413
|
|
29 0.00803565 0.00000000 0.23602082 -0.46183968 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00804231 0.00000000 0.23602063 -0.46183931 0.00000000
|
|
32 0.04467855 0.00000000 -1.03270493 -0.52775861 0.00000000
|
|
33 0.00000000 0.22865613 0.00000000 0.00000000 0.45646413
|
|
34 0.01999742 0.00000000 -0.46183931 -0.23602063 0.00000000
|
|
35 0.00000000 0.51151505 0.00000000 0.00000000 1.02049972
|
|
36 0.00000000 0.02004645 0.00000000 0.00000000 0.12279456
|
|
37 0.00000000 0.00780412 0.00000000 0.00000000 -0.00921667
|
|
38 0.00000000 -0.01727843 0.00000000 0.00000000 0.18801882
|
|
39 0.00000000 -0.00367979 0.00000000 0.00000000 -0.37496658
|
|
40 0.27265431 0.00000000 -0.00929391 0.01818609 0.00000000
|
|
41 0.67796230 0.00000000 0.01818609 0.00929391 0.00000000
|
|
42 0.00000000 -0.66497263 0.00000000 0.00000000 0.21188518
|
|
43 -0.98422185 0.00000000 0.03343820 -0.06543104 0.00000000
|
|
44 -2.44729416 0.00000000 -0.06543104 -0.03343820 0.00000000
|
|
45 0.00000000 2.40091300 0.00000000 0.00000000 -0.76177363
|
|
46 0.55843473 0.00000000 -0.02288521 0.04478121 0.00000000
|
|
47 1.38856301 0.00000000 0.04478121 0.02288521 0.00000000
|
|
48 0.00000000 -1.34814289 0.00000000 0.00000000 0.52928318
|
|
49 0.00000000 -0.00013903 0.00000000 0.00000000 0.00032966
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000098 0.00000000 0.00004073 -0.00007969 0.00000000
|
|
52 0.00000000 -0.00013903 0.00000000 0.00000000 0.00032966
|
|
53 0.00000243 0.00000000 -0.00007969 -0.00004073 0.00000000
|
|
54 0.00000000 0.00004913 0.00000000 0.00000000 -0.00122983
|
|
55 0.00000000 0.00352561 0.00000000 0.00000000 -0.00764504
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00000375 0.00000000 -0.00017238 0.00033731 0.00000000
|
|
58 0.00000000 0.00352561 0.00000000 0.00000000 -0.00764504
|
|
59 -0.00000932 0.00000000 0.00033731 0.00017238 0.00000000
|
|
60 0.00000000 0.00218652 0.00000000 0.00000000 -0.00068425
|
|
61 0.39679258 0.00000000 -0.01333336 0.02609039 0.00000000
|
|
62 0.44123679 0.00000000 0.01166798 0.00596286 0.00000000
|
|
63 0.00000000 -0.43315738 0.00000000 0.00000000 0.13596605
|
|
64 0.17745104 0.00000000 -0.00596286 0.01166798 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.17745130 0.00000000 -0.00595389 0.01165043 0.00000000
|
|
67 0.98663545 0.00000000 0.02609039 0.01333336 0.00000000
|
|
68 0.00000000 -0.43315738 0.00000000 0.00000000 0.13596605
|
|
69 0.44123745 0.00000000 0.01165043 0.00595389 0.00000000
|
|
70 0.00000000 -0.96854535 0.00000000 0.00000000 0.30369568
|
|
11 12 13 14 15
|
|
1 -0.06805727 -2.99213131 -0.11182848 0.00000000 0.00000000
|
|
2 -0.04738649 -1.28913476 -0.11031701 0.00000000 0.00000000
|
|
3 0.26414198 6.70232547 0.43586716 0.00000000 0.00000000
|
|
4 -0.15330777 -0.60260384 -0.15547594 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.12087667 -0.01838499
|
|
6 0.00000000 0.00000000 0.00000000 -0.01838499 0.12087667
|
|
7 -0.01061174 0.01362216 1.02005206 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.45489356 0.06918797
|
|
9 0.00000000 0.00000000 0.00000000 0.06918797 -0.45489356
|
|
10 0.03515790 -0.05057905 -3.83750604 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.07987733 -0.01214911
|
|
12 0.00000000 0.00000000 0.00000000 -0.01214911 0.07987733
|
|
13 -0.11374125 -0.00519648 0.66850994 0.00000000 0.00000000
|
|
14 -0.00002198 -0.06285125 0.00008421 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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31 32 33 34 35
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23 0.00000005 0.00000334 0.00000000 0.00000000 0.00497211
|
|
24 0.00000000 0.00000000 -0.00001574 0.00010548 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00123850
|
|
26 0.00000000 0.00000000 -0.00061638 -0.00009198 0.00000000
|
|
27 0.00000000 0.00000000 0.00004114 -0.00027565 0.00000000
|
|
28 0.00000000 0.00000002 0.00000000 0.00000000 0.00360295
|
|
29 0.00000000 0.00000000 -0.00027565 -0.00004114 0.00000000
|
|
30 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00027594 -0.00004118 0.00000000
|
|
32 0.00000000 0.00000000 0.00009198 -0.00061638 0.00000000
|
|
33 -0.00000000 -0.00000002 0.00000000 0.00000000 0.00360295
|
|
34 0.00000000 0.00000000 0.00004118 -0.00027594 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00813689
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02580243
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265819
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00357544
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01410921
|
|
40 0.00000000 0.00000000 -0.00000315 -0.00000047 0.00000000
|
|
41 0.00000000 0.00000000 0.00000047 -0.00000315 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00637269
|
|
43 0.00000000 0.00000000 0.00001379 0.00000206 0.00000000
|
|
44 0.00000000 0.00000000 -0.00000206 0.00001379 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01640867
|
|
46 0.00000000 0.00000000 0.00000023 0.00000003 0.00000000
|
|
47 0.00000000 0.00000000 -0.00000003 0.00000023 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00458127
|
|
49 0.01455289 1.05974808 0.00000000 0.00000001 -0.61156419
|
|
50 -1.22369168 0.01680423 0.00000000 0.00000001 0.00000000
|
|
51 0.00000000 -0.00000001 1.21040331 0.18063056 0.00000000
|
|
52 -0.01455289 -1.05974808 -0.00000000 -0.00000001 -0.61156419
|
|
53 0.00000001 -0.00000001 -0.18063056 1.21040331 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22419354
|
|
55 -0.00709048 -0.51633174 -0.00000000 -0.00000000 0.29771612
|
|
56 0.59620854 -0.00818738 -0.00000000 -0.00000000 0.00000000
|
|
57 -0.00000000 0.00000000 -0.58973423 -0.08800705 0.00000000
|
|
58 0.00709048 0.51633174 0.00000000 0.00000000 0.29771612
|
|
59 -0.00000000 0.00000000 0.08800705 -0.58973423 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59730128
|
|
61 0.00000000 0.00000000 -0.00000733 -0.00000109 0.00000000
|
|
62 0.00000000 0.00000000 0.00000049 -0.00000328 0.00000000
|
|
63 -0.00000002 -0.00000110 0.00000000 0.00000000 0.00254233
|
|
64 0.00000000 0.00000000 -0.00000328 -0.00000049 0.00000000
|
|
65 0.00000126 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00000547 -0.00000082 0.00000000
|
|
67 0.00000000 0.00000000 0.00000109 -0.00000733 0.00000000
|
|
68 0.00000002 0.00000110 0.00000000 0.00000000 0.00254233
|
|
69 0.00000000 0.00000000 0.00000082 -0.00000547 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00600228
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02868643
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01402587
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.00431971
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01528840
|
|
5 0.00000000 0.00000000 -0.00000362 -0.00000201 0.00000000
|
|
6 0.00000000 0.00000000 0.00000201 -0.00000362 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00643628
|
|
8 0.00000000 0.00000000 0.00001526 0.00000849 0.00000000
|
|
9 0.00000000 0.00000000 -0.00000849 0.00001526 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.01654535
|
|
11 0.00000000 0.00000000 -0.00000037 -0.00000021 0.00000000
|
|
12 0.00000000 0.00000000 0.00000021 -0.00000037 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00458554
|
|
14 0.00963140 1.05945656 0.00000000 -0.00000000 -0.61129714
|
|
15 1.22335506 -0.01112138 0.00000000 -0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -1.06920924 -0.59456933 0.00000000
|
|
17 -0.00963140 -1.05945656 -0.00000000 0.00000000 -0.61129714
|
|
18 -0.00000000 -0.00000000 0.59456933 -1.06920924 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 1.22384639
|
|
20 -0.00467120 -0.51383346 -0.00000000 0.00000000 0.29620127
|
|
21 -0.59332377 0.00539384 -0.00000000 0.00000000 0.00000000
|
|
22 -0.00000000 -0.00000000 0.51856339 0.28836441 0.00000000
|
|
23 0.00467120 0.51383346 0.00000000 -0.00000000 0.29620127
|
|
24 0.00000000 0.00000000 -0.28836441 0.51856339 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59442531
|
|
26 0.00000000 0.00000000 -0.00000776 -0.00000432 0.00000000
|
|
27 0.00000000 0.00000000 0.00000193 -0.00000347 0.00000000
|
|
28 0.00000001 0.00000120 0.00000000 0.00000000 -0.00257208
|
|
29 0.00000000 0.00000000 -0.00000347 -0.00000193 0.00000000
|
|
30 0.00000139 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00000573 -0.00000319 0.00000000
|
|
32 0.00000000 0.00000000 0.00000432 -0.00000776 0.00000000
|
|
33 -0.00000001 -0.00000120 0.00000000 0.00000000 -0.00257208
|
|
34 0.00000000 0.00000000 0.00000319 -0.00000573 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00605985
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.23726585
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10804912
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.06681204
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.09886550
|
|
40 0.00000000 0.00000000 -0.00070844 -0.00039395 0.00000000
|
|
41 0.00000000 0.00000000 0.00039395 -0.00070844 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01016785
|
|
43 0.00000000 0.00000000 0.00146320 0.00081366 0.00000000
|
|
44 0.00000000 0.00000000 -0.00081366 0.00146320 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.02178048
|
|
46 0.00000000 0.00000000 -0.00039863 -0.00022167 0.00000000
|
|
47 0.00000000 0.00000000 0.00022167 -0.00039863 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00596688
|
|
49 -0.00000006 -0.00000711 0.00000000 0.00000000 0.00105093
|
|
50 -0.00000820 0.00000007 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00019799 -0.00011010 0.00000000
|
|
52 0.00000006 0.00000711 0.00000000 0.00000000 0.00105093
|
|
53 0.00000000 0.00000000 0.00011010 -0.00019799 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01217782
|
|
55 0.00000003 0.00000357 0.00000000 0.00000000 -0.00028076
|
|
56 0.00000412 -0.00000004 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00009892 0.00005501 0.00000000
|
|
58 -0.00000003 -0.00000357 0.00000000 0.00000000 -0.00028076
|
|
59 0.00000000 0.00000000 -0.00005501 0.00009892 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00635079
|
|
61 0.00000000 0.00000000 -0.00044774 -0.00024898 0.00000000
|
|
62 0.00000000 0.00000000 0.00011135 -0.00020023 0.00000000
|
|
63 -0.00000000 -0.00000004 0.00000000 0.00000000 -0.00304799
|
|
64 0.00000000 0.00000000 -0.00020023 -0.00011135 0.00000000
|
|
65 -0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00020068 -0.00011160 0.00000000
|
|
67 0.00000000 0.00000000 0.00024898 -0.00044774 0.00000000
|
|
68 0.00000000 0.00000004 0.00000000 0.00000000 -0.00304799
|
|
69 0.00000000 0.00000000 0.00011160 -0.00020068 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00689873
|
|
61 62 63 64 65
|
|
1 -0.19634320 -9.20398020 0.00000000 0.00000000 11.41279418
|
|
2 0.05449583 2.11809013 0.00000000 0.00000000 -2.54585680
|
|
3 0.10261121 5.99816301 0.00000000 -0.00000000 -7.58917656
|
|
4 0.08491086 2.47286125 0.00000000 0.00000000 -2.99398687
|
|
5 0.00000000 0.00000000 0.05371594 -0.00414501 0.00000000
|
|
6 0.00000000 0.00000000 0.00414501 0.05371594 0.00000000
|
|
7 -0.10809833 -0.27500549 0.00000000 0.00000000 -0.48854588
|
|
8 0.00000000 0.00000000 -0.37309995 0.02879040 0.00000000
|
|
9 0.00000000 0.00000000 -0.02879040 -0.37309995 0.00000000
|
|
10 0.89150707 1.93869626 0.00000000 0.00000000 3.36525204
|
|
11 0.00000000 0.00000000 0.02599655 -0.00200603 0.00000000
|
|
12 0.00000000 0.00000000 0.00200603 0.02599655 0.00000000
|
|
13 -0.03502885 -0.13264505 0.00000000 0.00000000 -0.23665784
|
|
14 0.01192528 0.35865987 0.00000000 0.00000000 -0.45894355
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00033182 -0.00002561 0.00000000
|
|
17 0.01192528 0.35865987 0.00000000 0.00000000 -0.45894355
|
|
18 0.00000000 0.00000000 0.00002561 0.00033182 0.00000000
|
|
19 -0.00639538 0.35627203 0.00000000 0.00000000 -0.46219920
|
|
20 -0.01603065 -0.58506975 0.00000000 0.00000000 0.74969844
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00026168 0.00002019 0.00000000
|
|
23 -0.01603065 -0.58506975 0.00000000 0.00000000 0.74969844
|
|
24 0.00000000 0.00000000 -0.00002019 -0.00026168 0.00000000
|
|
25 0.00024591 -0.58329117 0.00000000 0.00000000 0.75230651
|
|
26 0.00000000 0.00000000 0.21122100 -0.01629895 0.00000000
|
|
27 0.00000000 0.00000000 0.00728911 0.09446090 0.00000000
|
|
28 -0.23554700 -0.49231603 0.00000000 0.00000000 -0.85068640
|
|
29 0.00000000 0.00000000 0.09446090 -0.00728911 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.09442441 -0.00728630 0.00000000
|
|
32 0.00000000 0.00000000 0.01629895 0.21122100 0.00000000
|
|
33 -0.23554700 -0.49231603 0.00000000 0.00000000 -0.85068640
|
|
34 0.00000000 0.00000000 0.00728630 0.09442441 0.00000000
|
|
35 -0.52379976 -1.10063849 0.00000000 0.00000000 -1.90181761
|
|
36 -14.79245664 0.15192887 0.00000000 0.00000000 0.31820247
|
|
37 3.34717588 -0.02831281 0.00000000 0.00000000 -0.07038994
|
|
38 9.77977003 -0.12105004 0.00000000 0.00000000 -0.21082808
|
|
39 3.91358183 -0.01840728 0.00000000 0.00000000 -0.09956012
|
|
40 0.00000000 0.00000000 1.37025496 -0.10573626 0.00000000
|
|
41 0.00000000 0.00000000 0.10573626 1.37025496 0.00000000
|
|
42 -0.03791661 1.00225452 0.00000000 0.00000000 0.72839283
|
|
43 0.00000000 0.00000000 -9.04963982 0.69831901 0.00000000
|
|
44 0.00000000 0.00000000 -0.69831901 -9.04963982 0.00000000
|
|
45 0.27046084 -6.73585689 -0.00000000 -0.00000000 -4.72046451
|
|
46 0.00000000 0.00000000 0.67001218 -0.05170175 0.00000000
|
|
47 0.00000000 0.00000000 0.05170175 0.67001218 0.00000000
|
|
48 -0.01719291 0.47931975 0.00000000 0.00000000 0.36970542
|
|
49 0.58571880 -0.00316815 0.00000000 0.00000000 -0.01678802
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00001211 0.00000093 0.00000000
|
|
52 0.58571880 -0.00316815 0.00000000 0.00000000 -0.01678802
|
|
53 0.00000000 0.00000000 -0.00000093 -0.00001211 0.00000000
|
|
54 0.58691845 -0.01338367 0.00000000 0.00000000 -0.00390721
|
|
55 -0.96813483 0.00886780 0.00000000 0.00000000 0.02674028
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000969 -0.00000075 0.00000000
|
|
58 -0.96813483 0.00886780 0.00000000 0.00000000 0.02674028
|
|
59 0.00000000 0.00000000 0.00000075 0.00000969 0.00000000
|
|
60 -0.96919551 0.01806281 0.00000000 0.00000000 0.01483007
|
|
61 0.00000000 0.00000000 5.07360364 -0.39150662 0.00000000
|
|
62 0.00000000 0.00000000 0.17508708 2.26898453 0.00000000
|
|
63 -0.06906205 1.69667885 0.00000000 0.00000000 1.17656963
|
|
64 0.00000000 0.00000000 2.26898453 -0.17508708 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 2.26898324 -0.17508698 0.00000000
|
|
67 0.00000000 0.00000000 0.39150662 5.07360364 -0.00000000
|
|
68 -0.06906205 1.69667885 0.00000000 0.00000000 1.17656963
|
|
69 0.00000000 0.00000000 0.17508698 2.26898324 0.00000000
|
|
70 -0.15424133 3.79225625 0.00000000 0.00000000 2.63308551
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 2.52577714 49.56025490 58.43623598
|
|
2 0.00000000 0.00000000 -0.51703395 -24.03247781 -28.30710467
|
|
3 0.00000000 0.00000000 -1.75852432 -29.17283661 -34.50753612
|
|
4 0.00000000 0.00000000 -0.62130790 -13.98737637 -16.36626483
|
|
5 0.01808667 -1.35654274 0.00000000 0.00000000 0.00000000
|
|
6 -1.35654274 -0.01808667 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 1.25318089 -0.06701966 0.09333892
|
|
8 -0.12030619 9.02324813 0.00000000 0.00000000 0.00000000
|
|
9 9.02324813 0.12030619 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -8.17496845 0.24824614 -0.34738805
|
|
11 0.00889715 -0.66730724 0.00000000 0.00000000 0.00000000
|
|
12 -0.66730724 -0.00889715 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.62475534 -0.06326918 0.07946490
|
|
14 0.00000000 0.00000000 -0.11000996 3.20947928 3.78821097
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00000021 0.00001601 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.11000996 3.20947928 3.78821097
|
|
18 0.00001601 0.00000021 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.11755314 3.21812199 3.77905476
|
|
20 0.00000000 0.00000000 0.17703596 2.99709781 3.53361979
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000017 -0.00001266 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.17703596 2.99709781 3.53361979
|
|
24 -0.00001266 -0.00000017 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.18358635 2.98202475 3.54939439
|
|
26 0.06748760 -5.06172936 0.00000000 0.00000000 0.00000000
|
|
27 -2.26367419 -0.03018137 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 2.04133484 -0.04745860 0.06788350
|
|
29 0.03018137 -2.26367419 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.03018140 -2.26367603 0.00000000 0.00000000 0.00000000
|
|
32 -5.06172936 -0.06748760 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 2.04133484 -0.04745860 0.06788350
|
|
34 -2.26367603 -0.03018140 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 4.56565505 -0.10866474 0.15442517
|
|
36 0.00000000 0.00000000 -1.69919535 58.33334001 -49.67745944
|
|
37 0.00000000 0.00000000 0.31069813 -28.28262046 24.06084040
|
|
38 0.00000000 0.00000000 1.25618203 -34.35549723 29.35103594
|
|
39 0.00000000 0.00000000 0.38153146 -16.44289765 13.89581240
|
|
40 -0.00085920 0.06444233 0.00000000 0.00000000 0.00000000
|
|
41 0.06444233 0.00085920 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.64051138 0.05106776 0.10290701
|
|
43 0.00546929 -0.41021000 0.00000000 0.00000000 0.00000000
|
|
44 -0.41021000 -0.00546929 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -3.99649144 -0.18887785 -0.38277685
|
|
46 -0.00042606 0.03195558 0.00000000 0.00000000 0.00000000
|
|
47 0.03195558 0.00042606 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.32428191 0.04961058 0.08861692
|
|
49 0.00000000 0.00000000 0.08012764 3.77847728 -3.22113861
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00000423 0.00031715 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.08012764 3.77847728 -3.22113861
|
|
53 0.00031715 0.00000423 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.08970242 3.78552038 -3.21072016
|
|
55 0.00000000 0.00000000 -0.13061952 3.52797646 -3.00426629
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000340 -0.00025510 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.13061952 3.52797646 -3.00426629
|
|
59 -0.00025510 -0.00000340 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.13889565 3.51565220 -3.02225866
|
|
61 -0.00304094 0.22807745 0.00000000 0.00000000 0.00000000
|
|
62 0.10199934 0.00135995 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 0.98823130 0.03586943 0.07462610
|
|
64 -0.00135995 0.10199934 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.00136043 0.10203582 0.00000000 0.00000000 0.00000000
|
|
67 0.22807745 0.00304094 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.98823130 0.03586943 0.07462610
|
|
69 0.10203582 0.00136043 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 2.21110441 0.08229066 0.16987640
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 1.01080153 0.03628784 0.06045582 -0.06076774 0.00000000
|
|
2 -0.00496048 -0.00778797 0.23210308 -0.06021147 0.00000000
|
|
3 -0.00756781 0.11132137 -2.51557595 0.58143203 0.00000000
|
|
4 -0.00271457 -0.07768355 1.95280529 -0.45638121 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00915014
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.73067744
|
|
7 -0.00001514 -0.02161448 0.00057174 0.18701138 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.03302997
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.63758419
|
|
10 0.00005554 0.07749606 -0.00209308 -0.67506009 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.01874078
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 1.49653110
|
|
13 -0.00000839 -0.04056347 0.00056362 0.36445172 0.00000000
|
|
14 0.00071975 -0.00128825 0.02321099 -0.00459300 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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6 7 8 9 10
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63 0.00000000 -0.22865613 0.00000000 0.00000000 0.45646413
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64 -0.02153447 0.00000000 -0.51601562 0.05224558 0.00000000
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11 12 13 14 15
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2 1.31642979 -0.00329596 -0.02114511 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.86157662 -3.21223275
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28 -0.01164017 -0.02006740 1.33741021 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.38530878 -1.43655416
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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 0.38530926 -1.43655594
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32 0.00000000 0.00000000 0.00000000 3.21223275 0.86157662
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34 0.00000000 0.00000000 0.00000000 1.43655594 0.38530926
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40 0.00000000 0.00000000 0.00000000 0.03167453 -0.11809277
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41 0.00000000 0.00000000 0.00000000 0.11809277 0.03167453
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42 0.01061174 -0.01362216 -1.02005206 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -0.11920034 0.44441693
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44 0.00000000 0.00000000 0.00000000 -0.44441693 -0.11920034
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45 -0.03515790 0.05057905 3.83750604 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.02093106 -0.07803768
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47 0.00000000 0.00000000 0.00000000 0.07803768 0.02093106
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48 0.11374125 0.00519648 -0.66850994 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00011050 -0.00041199
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53 0.00000000 0.00000000 0.00000000 0.00041199 0.00011050
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 -0.03990121 -1.00331571 -0.06056517 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 -0.00251915 -0.00067568
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60 -0.01596382 -1.00026139 -0.03096443 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.04692805 -0.17496274
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62 0.00000000 0.00000000 0.00000000 0.07824571 0.02098686
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63 0.00588535 -0.00937334 -0.67600358 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.02098686 -0.07824571
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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 0.02099503 -0.07827619
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67 0.00000000 0.00000000 0.00000000 0.17496274 0.04692805
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68 0.00588535 -0.00937334 -0.67600358 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.07827619 0.02099503
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70 0.01246952 -0.02104994 -1.51196621 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 0.07892145 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.12903866 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.42210745 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.19434277 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.99065061 0.00000000 0.00000000
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8 0.44722516 -0.06775668 0.00000000 0.00000000 0.00000000
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9 0.06775668 0.44722516 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -3.78432531 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.77652450 0.00000000 0.00000000
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14 0.00000000 0.00000000 -0.00561392 -0.12726086 0.00041501
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15 0.00000000 0.00000000 0.00000000 0.00047921 0.14694819
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20 0.00000000 0.00000000 0.07538892 0.93424582 -0.00304665
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21 0.00000000 0.00000000 0.00000000 -0.00351797 -1.07877415
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22 0.00438483 -0.00066432 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 0.07538892 -0.93424582 0.00304665
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24 0.00066432 0.00438483 0.00000000 0.00000000 -0.00000000
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25 0.00000000 0.00000000 -0.03248430 0.00000000 0.00000000
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26 -0.17264906 0.02615713 0.00000000 0.00000000 0.00000000
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27 -0.01169782 -0.07721101 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.65157484 -0.00000128 0.00000000
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29 -0.07721101 0.01169782 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000148
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31 -0.07717742 0.01169274 0.00000000 0.00000000 0.00000000
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32 -0.02615713 -0.17264906 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.65157484 0.00000128 -0.00000000
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34 -0.01169274 -0.07717742 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 1.45631538 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.05842150 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.09320782 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.30646534 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.13731103 0.00000000 0.00000000
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40 2.25726898 -0.34198667 0.00000000 0.00000000 0.00000000
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41 0.34198667 2.25726898 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 2.04271667 0.00000000 0.00000000
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43 -8.52754098 1.29196181 0.00000000 0.00000000 0.00000000
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44 -1.29196181 -8.52754098 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -7.73015747 0.00000000 0.00000000
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46 1.57733448 -0.23897345 0.00000000 0.00000000 0.00000000
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47 0.23897345 1.57733448 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 1.46937672 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00341800 -0.00000365 0.00000001
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50 0.00000000 0.00000000 0.00000000 0.00000001 0.00000421
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51 -0.00002547 0.00000386 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.00341800 0.00000365 -0.00000001
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53 -0.00000386 -0.00002547 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.00645024 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.05286564 0.00002556 -0.00000008
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56 0.00000000 0.00000000 0.00000000 -0.00000010 -0.00002952
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57 0.00015494 -0.00002347 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.05286564 -0.00002556 0.00000008
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59 0.00002347 0.00015494 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.01177197 0.00000000 0.00000000
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61 3.33241548 -0.50487632 0.00000000 0.00000000 0.00000000
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62 0.22578756 1.49030151 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 1.34662508 -0.00000004 0.00000000
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64 1.49030151 -0.22578756 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000005
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66 1.49030004 -0.22578733 0.00000000 0.00000000 0.00000000
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67 0.50487632 3.33241548 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 1.34662508 0.00000004 -0.00000000
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69 0.22578733 1.49030004 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 3.01065363 0.00000000 0.00000000
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21 22 23 24 25
|
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1 0.00000000 0.00000000 0.00430302 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.01846040 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.04861351 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.03049466 0.00000000 0.00000000
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5 -0.00001161 0.00011160 0.00000000 0.00000000 -0.00000000
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6 0.00011160 0.00001161 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.06786085 0.00000000 0.00000000
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8 0.00004475 -0.00043026 0.00000000 -0.00000000 0.00000000
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9 -0.00043026 -0.00004475 0.00000000 0.00000000 -0.00000000
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|
|
19 0.58691845 -0.01338367 0.00000000 0.00000000 0.00390721
|
|
20 -0.96813483 0.00886780 0.00000000 0.00000000 -0.02674028
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000048 0.00000970 0.00000000
|
|
23 -0.96813483 0.00886780 0.00000000 0.00000000 -0.02674028
|
|
24 0.00000000 0.00000000 -0.00000970 0.00000048 0.00000000
|
|
25 -0.96919551 0.01806281 0.00000000 0.00000000 -0.01483007
|
|
26 0.00000000 0.00000000 -0.24917777 -5.08258220 0.00000000
|
|
27 0.00000000 0.00000000 2.27299986 -0.11143569 0.00000000
|
|
28 0.06906205 -1.69667885 0.00000000 0.00000000 1.17656963
|
|
29 0.00000000 0.00000000 -0.11143569 -2.27299986 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.11143562 -2.27299856 0.00000000
|
|
32 0.00000000 0.00000000 5.08258220 -0.24917777 0.00000000
|
|
33 0.06906205 -1.69667885 0.00000000 0.00000000 1.17656963
|
|
34 0.00000000 0.00000000 2.27299856 -0.11143562 0.00000000
|
|
35 0.15424133 -3.79225625 0.00000000 0.00000000 2.63308551
|
|
36 -0.19634320 -9.20398020 0.00000000 0.00000000 -11.41279418
|
|
37 0.05449583 2.11809013 0.00000000 0.00000000 2.54585680
|
|
38 0.10261121 5.99816301 0.00000000 0.00000000 7.58917656
|
|
39 0.08491086 2.47286125 0.00000000 0.00000000 2.99398687
|
|
40 0.00000000 0.00000000 -0.00263813 -0.05381100 0.00000000
|
|
41 0.00000000 0.00000000 0.05381100 -0.00263813 0.00000000
|
|
42 0.10809833 0.27500549 0.00000000 0.00000000 -0.48854588
|
|
43 0.00000000 0.00000000 0.01832390 0.37376021 0.00000000
|
|
44 0.00000000 0.00000000 -0.37376021 0.01832390 0.00000000
|
|
45 -0.89150707 -1.93869626 0.00000000 0.00000000 3.36525204
|
|
46 0.00000000 0.00000000 -0.00127676 -0.02604256 0.00000000
|
|
47 0.00000000 0.00000000 0.02604256 -0.00127676 0.00000000
|
|
48 0.03502885 0.13264505 0.00000000 0.00000000 -0.23665784
|
|
49 0.01192528 0.35865987 0.00000000 0.00000000 0.45894355
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00001630 0.00033241 0.00000000
|
|
52 0.01192528 0.35865987 0.00000000 0.00000000 0.45894355
|
|
53 0.00000000 0.00000000 -0.00033241 0.00001630 0.00000000
|
|
54 -0.00639538 0.35627203 0.00000000 0.00000000 0.46219920
|
|
55 -0.01603065 -0.58506975 0.00000000 0.00000000 -0.74969844
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00001285 -0.00026214 0.00000000
|
|
58 -0.01603065 -0.58506975 0.00000000 0.00000000 -0.74969844
|
|
59 0.00000000 0.00000000 0.00026214 -0.00001285 0.00000000
|
|
60 0.00024591 -0.58329117 0.00000000 0.00000000 -0.75230651
|
|
61 0.00000000 0.00000000 -0.01037361 -0.21159479 0.00000000
|
|
62 0.00000000 0.00000000 0.09462807 -0.00463922 0.00000000
|
|
63 0.23554700 0.49231603 0.00000000 0.00000000 -0.85068640
|
|
64 0.00000000 0.00000000 -0.00463922 -0.09462807 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00463743 -0.09459151 0.00000000
|
|
67 0.00000000 0.00000000 0.21159479 -0.01037361 0.00000000
|
|
68 0.23554700 0.49231603 0.00000000 0.00000000 -0.85068640
|
|
69 0.00000000 0.00000000 0.09459151 -0.00463743 0.00000000
|
|
70 0.52379976 1.10063849 0.00000000 0.00000000 -1.90181761
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -1.69919535 58.33334006 49.67745938
|
|
2 0.00000000 0.00000000 0.31069813 -28.28262048 -24.06084037
|
|
3 0.00000000 0.00000000 1.25618203 -34.35549726 -29.35103590
|
|
4 0.00000000 0.00000000 0.38153146 -16.44289767 -13.89581238
|
|
5 -0.06417658 -0.00590917 0.00000000 0.00000000 0.00000000
|
|
6 -0.00590917 0.06417658 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.64051138 -0.05106776 0.10290701
|
|
8 0.40851838 0.03761501 0.00000000 0.00000000 0.00000000
|
|
9 0.03761501 -0.40851838 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 3.99649144 0.18887785 -0.38277685
|
|
11 -0.03182380 -0.00293023 0.00000000 0.00000000 0.00000000
|
|
12 -0.00293023 0.03182380 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.32428191 -0.04961058 0.08861692
|
|
14 0.00000000 0.00000000 0.08012764 3.77847728 3.22113860
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00031584 0.00002908 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.08012764 3.77847728 3.22113860
|
|
18 0.00002908 -0.00031584 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.08970242 3.78552038 3.21072016
|
|
20 0.00000000 0.00000000 -0.13061952 3.52797646 3.00426629
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00025405 -0.00002339 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.13061952 3.52797646 3.00426629
|
|
24 -0.00002339 0.00025405 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.13889565 3.51565220 3.02225866
|
|
26 -0.22713691 -0.02091401 0.00000000 0.00000000 0.00000000
|
|
27 -0.00935303 0.10157871 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.98823130 -0.03586943 0.07462610
|
|
29 -0.10157871 -0.00935303 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.10161504 -0.00935637 0.00000000 0.00000000 0.00000000
|
|
32 -0.02091401 0.22713691 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.98823130 -0.03586943 0.07462610
|
|
34 -0.00935637 0.10161504 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.21110441 -0.08229066 0.16987640
|
|
36 0.00000000 0.00000000 2.52577714 49.56025484 -58.43623603
|
|
37 0.00000000 0.00000000 -0.51703395 -24.03247778 28.30710470
|
|
38 0.00000000 0.00000000 -1.75852432 -29.17283657 34.50753615
|
|
39 0.00000000 0.00000000 -0.62130790 -13.98737635 16.36626484
|
|
40 1.35094865 0.12439085 0.00000000 0.00000000 0.00000000
|
|
41 0.12439085 -1.35094865 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.25318089 0.06701966 0.09333892
|
|
43 -8.98603819 -0.82740443 0.00000000 0.00000000 0.00000000
|
|
44 -0.82740443 8.98603819 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.17496845 -0.24824614 -0.34738805
|
|
46 0.66455541 0.06119005 0.00000000 0.00000000 0.00000000
|
|
47 0.06119005 -0.66455541 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.62475534 0.06326918 0.07946490
|
|
49 0.00000000 0.00000000 -0.11000996 3.20947928 -3.78821098
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00001594 0.00000147 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.11000996 3.20947928 -3.78821098
|
|
53 0.00000147 -0.00001594 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.11755314 3.21812199 -3.77905476
|
|
55 0.00000000 0.00000000 0.17703596 2.99709780 -3.53361979
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00001261 -0.00000116 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.17703596 2.99709780 -3.53361979
|
|
59 -0.00000116 0.00001261 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.18358635 2.98202475 -3.54939439
|
|
61 5.04085588 0.46414520 0.00000000 0.00000000 0.00000000
|
|
62 0.20757204 -2.25433928 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.04133484 0.04745860 0.06788350
|
|
64 2.25433928 0.20757204 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 2.25434112 0.20757221 0.00000000 0.00000000 0.00000000
|
|
67 0.46414520 -5.04085588 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.04133484 0.04745860 0.06788350
|
|
69 0.20757221 -2.25434112 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.56565505 0.10866474 0.15442517
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993907
|
|
2 0.04562365
|
|
3 0.24285994
|
|
4 0.35108630
|
|
5 0.47827407
|
|
6 0.47827407
|
|
7 0.48327532
|
|
8 0.54475389
|
|
9 0.54475389
|
|
10 0.56674954
|
|
11 1.12741168
|
|
12 1.22143510
|
|
13 1.81558007
|
|
14 1.82535763
|
|
15 1.82535763
|
|
16 1.89462257
|
|
17 1.89462257
|
|
18 1.92760013
|
|
19 2.06814562
|
|
20 2.06814562
|
|
21 2.06814921
|
|
22 2.06814921
|
|
23 2.07062463
|
|
24 2.11293158
|
|
25 2.11293158
|
|
26 2.11293163
|
|
27 2.11293163
|
|
28 2.11504583
|
|
29 3.05822117
|
|
30 3.13379301
|
|
31 4.41457215
|
|
32 4.43050752
|
|
33 4.43050752
|
|
34 4.47929186
|
|
35 4.47929186
|
|
36 4.51856364
|
|
37 6.05501428
|
|
38 6.05501428
|
|
39 6.05501529
|
|
40 6.05501529
|
|
41 6.05501571
|
|
42 6.05501571
|
|
43 6.05508091
|
|
44 6.08671910
|
|
45 6.08671910
|
|
46 6.08672002
|
|
47 6.08672002
|
|
48 6.08672019
|
|
49 6.08672019
|
|
50 6.08678400
|
|
51 8.12085547
|
|
52 8.12085547
|
|
53 8.12085654
|
|
54 8.12085654
|
|
55 8.12181708
|
|
56 8.16500045
|
|
57 8.16500045
|
|
58 8.16500109
|
|
59 8.16500109
|
|
60 8.16594368
|
|
61 9.63888923
|
|
62 9.68721562
|
|
63 9.70010218
|
|
64 9.70010218
|
|
65 9.70939965
|
|
66 9.74330949
|
|
67 9.74330949
|
|
68 9.76206097
|
|
69 22.39551227
|
|
70 22.46992818
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993907
|
|
2 0.04562365
|
|
3 0.24285994
|
|
4 0.35108630
|
|
5 0.47827407
|
|
6 0.47827407
|
|
7 0.48327532
|
|
8 0.54475389
|
|
9 0.54475389
|
|
10 0.56674954
|
|
11 1.12741168
|
|
12 1.22143510
|
|
13 1.81558007
|
|
14 1.82535763
|
|
15 1.82535763
|
|
16 1.89462257
|
|
17 1.89462257
|
|
18 1.92760013
|
|
19 2.06814562
|
|
20 2.06814562
|
|
21 2.06814921
|
|
22 2.06814921
|
|
23 2.07062463
|
|
24 2.11293158
|
|
25 2.11293158
|
|
26 2.11293163
|
|
27 2.11293163
|
|
28 2.11504583
|
|
29 3.05822117
|
|
30 3.13379301
|
|
31 4.41457215
|
|
32 4.43050752
|
|
33 4.43050752
|
|
34 4.47929186
|
|
35 4.47929186
|
|
36 4.51856364
|
|
37 6.05501428
|
|
38 6.05501428
|
|
39 6.05501529
|
|
40 6.05501529
|
|
41 6.05501571
|
|
42 6.05501571
|
|
43 6.05508091
|
|
44 6.08671910
|
|
45 6.08671910
|
|
46 6.08672002
|
|
47 6.08672002
|
|
48 6.08672019
|
|
49 6.08672019
|
|
50 6.08678400
|
|
51 8.12085547
|
|
52 8.12085547
|
|
53 8.12085654
|
|
54 8.12085654
|
|
55 8.12181708
|
|
56 8.16500045
|
|
57 8.16500045
|
|
58 8.16500109
|
|
59 8.16500109
|
|
60 8.16594368
|
|
61 9.63888923
|
|
62 9.68721562
|
|
63 9.70010218
|
|
64 9.70010218
|
|
65 9.70939965
|
|
66 9.74330949
|
|
67 9.74330949
|
|
68 9.76206097
|
|
69 22.39551227
|
|
70 22.46992818
|
|
|
|
Total CPU time for UHF = 1.431 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.509 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.398484 | 10.843312 |
|
|
| 2 | 0.398668 | 10.848299 |
|
|
| 3 | 0.473588 | 12.886984 |
|
|
| 4 | 0.474361 | 12.908023 |
|
|
| 5 | 0.587845 | 15.996073 |
|
|
| 6 | 0.596738 | 16.238072 |
|
|
| 7 | 0.596906 | 16.242639 |
|
|
| 8 | 0.596906 | 16.242639 |
|
|
| 9 | 0.601744 | 16.374287 |
|
|
| 10 | 0.601744 | 16.374287 |
|
|
| 11 | 0.737860 | 20.078184 |
|
|
| 12 | 0.738135 | 20.085675 |
|
|
| 13 | 0.906104 | 24.656344 |
|
|
| 14 | 0.906420 | 24.664949 |
|
|
| 15 | 0.908415 | 24.719244 |
|
|
| 16 | 0.908415 | 24.719244 |
|
|
| 17 | 0.908429 | 24.719600 |
|
|
| 18 | 0.908429 | 24.719600 |
|
|
| 19 | 1.228542 | 33.430317 |
|
|
| 20 | 1.228550 | 33.430556 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.333692 0.111350 0.029595
|
|
3 -0.000000 -0.000000 0.165866 0.027511 0.008686
|
|
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 0.000000 -1.271750 1.617347 0.633833
|
|
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 -0.934491 0.955072 -0.000000 1.785434 0.716250
|
|
10 0.955072 0.934491 0.000000 1.785434 0.716250
|
|
11 0.000000 -0.000000 -0.257082 0.066091 0.032511
|
|
12 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
13 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
14 -0.000000 -0.000000 0.012002 0.000144 0.000087
|
|
15 0.013973 -0.000648 -0.000000 0.000196 0.000119
|
|
16 0.000648 0.013973 -0.000000 0.000196 0.000119
|
|
17 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
18 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
19 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 0.000000 0.000000 -0.010747 0.000115 0.000095
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.843312 eV f = 0.0000 <S**2> = 0.3123
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.683486
|
|
1A -> 3A = 0.173491
|
|
1B -> 2B = 0.683486
|
|
1B -> 3B = -0.173491
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.848299 eV f = 0.0296 <S**2> = 0.3222
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.685127
|
|
1A -> 3A = 0.163882
|
|
1B -> 2B = -0.685127
|
|
1B -> 3B = 0.163882
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.886984 eV f = 0.0087 <S**2> = 0.9090
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.159732
|
|
1A -> 3A = -0.681247
|
|
1B -> 2B = -0.159732
|
|
1B -> 3B = -0.681247
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.908023 eV f = 0.0000 <S**2> = 0.9079
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.170719
|
|
1A -> 3A = -0.679074
|
|
1B -> 2B = 0.170719
|
|
1B -> 3B = 0.679074
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.996073 eV f = 0.6338 <S**2> = 0.9413
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.384655
|
|
1A -> 7A = 0.557561
|
|
1A -> 10A = -0.183447
|
|
1B -> 4B = -0.384655
|
|
1B -> 7B = -0.557561
|
|
1B -> 10B = -0.183447
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.238072 eV f = 0.0000 <S**2> = 0.9417
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.392045
|
|
1A -> 7A = 0.553318
|
|
1A -> 10A = -0.185316
|
|
1B -> 4B = 0.392045
|
|
1B -> 7B = 0.553318
|
|
1B -> 10B = 0.185316
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.242639 eV f = 0.0000 <S**2> = 1.0004
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.676988
|
|
1A -> 6A = 0.200035
|
|
1B -> 5B = -0.445085
|
|
1B -> 6B = -0.547929
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Excitation n. 8: 16.242639 eV f = 0.0000 <S**2> = 1.0004
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1A -> 5A = -0.200035
|
|
1A -> 6A = -0.676988
|
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1B -> 5B = 0.547929
|
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1B -> 6B = -0.445085
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|
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-------------------------------------------------------------
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Excitation n. 9: 16.374287 eV f = 0.7162 <S**2> = 0.9998
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|
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1A -> 5A = -0.646239
|
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1A -> 6A = 0.283890
|
|
1B -> 5B = 0.510656
|
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1B -> 6B = 0.487286
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|
|
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-------------------------------------------------------------
|
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Excitation n. 10: 16.374287 eV f = 0.7162 <S**2> = 0.9998
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|
-------------------------------------------------------------
|
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1A -> 5A = 0.283890
|
|
1A -> 6A = 0.646239
|
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1B -> 5B = 0.487286
|
|
1B -> 6B = -0.510656
|
|
|
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-------------------------------------------------------------
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Excitation n. 11: 20.078184 eV f = 0.0325 <S**2> = 0.8476
|
|
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|
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1A -> 4A = 0.589973
|
|
1A -> 7A = 0.372832
|
|
1A -> 10A = -0.103405
|
|
1B -> 4B = 0.589973
|
|
1B -> 7B = -0.372832
|
|
1B -> 10B = -0.103405
|
|
|
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-------------------------------------------------------------
|
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Excitation n. 12: 20.085675 eV f = 0.0000 <S**2> = 0.8516
|
|
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|
|
1A -> 4A = -0.585222
|
|
1A -> 7A = -0.378864
|
|
1A -> 10A = 0.107712
|
|
1B -> 4B = 0.585222
|
|
1B -> 7B = -0.378864
|
|
1B -> 10B = -0.107712
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.656344 eV f = 0.0000 <S**2> = 1.0003
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.211437
|
|
1A -> 10A = 0.670949
|
|
1B -> 7B = 0.211437
|
|
1B -> 10B = -0.670949
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.664949 eV f = 0.0001 <S**2> = 0.9930
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.207262
|
|
1A -> 10A = 0.672199
|
|
1B -> 7B = -0.207262
|
|
1B -> 10B = 0.672199
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.719244 eV f = 0.0001 <S**2> = 1.0002
|
|
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|
|
1A -> 8A = 0.350416
|
|
1A -> 9A = -0.613765
|
|
1B -> 8B = -0.699107
|
|
1B -> 9B = 0.103679
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.719244 eV f = 0.0001 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.613765
|
|
1A -> 9A = -0.350416
|
|
1B -> 8B = -0.103679
|
|
1B -> 9B = -0.699107
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.719600 eV f = 0.0000 <S**2> = 0.9996
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.394883
|
|
1A -> 9A = -0.586244
|
|
1B -> 8B = 0.689607
|
|
1B -> 9B = -0.155104
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.719600 eV f = 0.0000 <S**2> = 0.9996
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.586244
|
|
1A -> 9A = 0.394883
|
|
1B -> 8B = -0.155104
|
|
1B -> 9B = -0.689607
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.430317 eV f = 0.0000 <S**2> = 1.0001
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.702035
|
|
1B -> 11B = -0.702035
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.430556 eV f = 0.0001 <S**2> = 0.9999
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.702027
|
|
1B -> 11B = 0.702027
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.137542
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.720 seconds
|
|
|