2588 lines
185 KiB
Plaintext
2588 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000121 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.606601 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 1.4172945941
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------------------
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Nuclear repulsion energy = 0.7055696142
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.157 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 | -1.0693379575 | -0.7768065048 | 1.000000 |
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| 2 | -1.1287332870 | -0.6784415538 | 0.028560 |
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| 3 | -1.1318536775 | -0.6603622251 | 0.012627 |
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| 4 | -1.1326057934 | -0.6566326393 | 0.008263 |
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| 5 | -1.1329565115 | -0.6557119558 | 0.005972 |
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| 6 | -1.1331344597 | -0.6554299574 | 0.004295 |
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| 7 | -1.1332256394 | -0.6553247011 | 0.003082 |
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| 8 | -1.1332724353 | -0.6552794058 | 0.002210 |
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| 9 | -1.1332964630 | -0.6552581776 | 0.001585 |
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| 10 | -1.1333088024 | -0.6552477626 | 0.001136 |
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| 11 | -1.1333151398 | -0.6552425328 | 0.000814 |
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| 12 | -1.1333183948 | -0.6552398762 | 0.000583 |
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| 13 | -1.1333200667 | -0.6552385191 | 0.000418 |
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| 14 | -1.1333209254 | -0.6552378239 | 0.000300 |
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| 15 | -1.1333213665 | -0.6552374673 | 0.000215 |
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| 16 | -1.1333215930 | -0.6552372843 | 0.000154 |
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| 17 | -1.1333217094 | -0.6552371903 | 0.000110 |
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| 18 | -1.1333217691 | -0.6552371420 | 0.000079 |
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| 19 | -1.1333217998 | -0.6552371172 | 0.000057 |
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| 20 | -1.1333218156 | -0.6552371045 | 0.000041 |
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| 21 | -1.1333218237 | -0.6552370980 | 0.000029 |
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| 22 | -1.1333218279 | -0.6552370946 | 0.000021 |
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| 23 | -1.1333218300 | -0.6552370929 | 0.000015 |
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| 24 | -1.1333218311 | -0.6552370920 | 0.000011 |
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| 25 | -1.1333218317 | -0.6552370915 | 0.000008 |
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| 26 | -1.1333218319 | -0.6552370913 | 0.000006 |
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| 27 | -1.1333218321 | -0.6552370912 | 0.000004 |
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| 28 | -1.1333218322 | -0.6552370911 | 0.000003 |
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| 29 | -1.1333218322 | -0.6552370911 | 0.000002 |
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| 30 | -1.1333218322 | -0.6552370911 | 0.000001 |
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| 31 | -1.1333218322 | -0.6552370911 | 0.000001 |
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| 32 | -1.1333218322 | -0.6552370911 | 0.000001 |
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| 33 | -1.1333218323 | -0.6552370911 | 0.000001 |
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| 34 | -1.1333218323 | -0.6552370911 | 0.000000 |
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| 35 | -1.1333218323 | -0.6552370911 | 0.000000 |
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| 36 | -1.1333218323 | -0.6552370911 | 0.000000 |
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| 37 | -1.1333218323 | -0.6552370911 | 0.000000 |
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| 38 | -1.1333218323 | -0.6552370911 | 0.000000 |
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| 39 | -1.1333218323 | -0.6552370911 | 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: -2.4941285375 au
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One-electron a energy: -1.2470642688 au
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One-electron b energy: -1.2470642688 au
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Kinetic energy: 1.1163360893 au
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Kinetic a energy: 0.5581680446 au
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Kinetic b energy: 0.5581680446 au
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Potential energy: -3.6104646268 au
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Potential a energy: -1.8052323134 au
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Potential b energy: -1.8052323134 au
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-------------------------------------------------
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Two-electron energy: 0.6552370911 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.6552370911 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 1.3104741821 au
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Hartree aa energy: 0.3276185455 au
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Hartree ab energy: 0.6552370911 au
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Hartree bb energy: 0.3276185455 au
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Exchange energy: -0.6552370911 au
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Exchange a energy: -0.3276185455 au
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Exchange b energy: -0.3276185455 au
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-------------------------------------------------
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Electronic energy: -1.8388914465 au
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Nuclear repulsion: 0.7055696142 au
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UHF energy: -1.1333218323 au
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-------------------------------------------------
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UHF HOMO a energy: -16.104438 eV
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UHF LUMO a energy: 3.884573 eV
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UHF HOMOa-LUMOa gap: 19.989011 eV
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-------------------------------------------------
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UHF HOMO b energy: -16.104438 eV
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UHF LUMO b energy: 3.884573 eV
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UHF HOMOb-LUMOb gap : 19.989011 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.000000
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<S**2> (exact) : 0.000000
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<S**2> : 0.000000
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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 0.83245962 -0.39471255 0.01184840 0.00000000 0.00000000
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2 -0.03810898 -0.53654104 0.16193461 0.00000000 0.00000000
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3 -0.15050541 0.64166426 -1.53016187 0.00000000 0.00000000
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4 -0.14975178 -2.75403144 1.10947917 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.45861243 0.12701166
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6 0.00000000 0.00000000 0.00000000 -0.12701166 0.45861243
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7 0.00520781 0.05767188 0.03639123 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 -1.63673364 -0.45328963
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9 0.00000000 0.00000000 0.00000000 0.45328963 -1.63673364
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10 0.01212415 -0.43850789 -0.19041070 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.80177301 0.22204920
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12 0.00000000 0.00000000 0.00000000 -0.22204920 0.80177301
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13 0.01726978 -0.19491153 0.07459949 0.00000000 0.00000000
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14 0.00095000 -0.00512762 0.01257872 0.00000000 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 -0.00053112 -0.00014709
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17 0.00095000 -0.00512762 0.01257872 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00014709 -0.00053112
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19 0.00288649 -0.02570428 0.01686932 0.00000000 0.00000000
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20 0.00001092 -0.11997047 0.18950399 0.00000000 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 0.00537450 0.00148846
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|
23 0.00001092 -0.11997047 0.18950399 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.00148846 0.00537450
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25 0.00185458 -0.28955050 0.20875346 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.67217616 0.18615765
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27 0.00000000 0.00000000 0.00000000 -0.08325223 0.30060632
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28 -0.00009422 0.03754631 0.02695587 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.30060632 0.08325223
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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 0.29825469 0.08260095
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32 0.00000000 0.00000000 0.00000000 -0.18615765 0.67217616
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33 -0.00009422 0.03754631 0.02695587 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 -0.08260095 0.29825469
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35 -0.00005592 0.05745424 0.09389250 0.00000000 0.00000000
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36 0.83246015 0.39471224 0.01184842 0.00000000 0.00000000
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37 -0.03810890 0.53654103 0.16193501 0.00000000 0.00000000
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38 -0.15050517 -0.64166362 -1.53016249 0.00000000 0.00000000
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39 -0.14975165 2.75403101 1.10948103 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.45861250 0.12701168
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41 0.00000000 0.00000000 0.00000000 -0.12701168 0.45861250
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42 -0.00520780 0.05767191 -0.03639119 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -1.63673386 -0.45328969
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44 0.00000000 0.00000000 0.00000000 0.45328969 -1.63673386
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45 -0.01212418 -0.43850801 0.19041036 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.80177330 0.22204928
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|
47 0.00000000 0.00000000 0.00000000 -0.22204928 0.80177330
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48 -0.01726978 -0.19491141 -0.07459966 0.00000000 0.00000000
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49 0.00095000 0.00512761 0.01257872 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 0.00053112 0.00014709
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52 0.00095000 0.00512761 0.01257872 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 -0.00014709 0.00053112
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54 0.00288649 0.02570427 0.01686934 0.00000000 0.00000000
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55 0.00001092 0.11997040 0.18950408 0.00000000 0.00000000
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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 -0.00537452 -0.00148846
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58 0.00001092 0.11997040 0.18950408 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00148846 -0.00537452
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60 0.00185458 0.28955042 0.20875369 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.67217626 0.18615767
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|
62 0.00000000 0.00000000 0.00000000 -0.08325224 0.30060636
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|
63 0.00009423 0.03754633 -0.02695584 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.30060636 0.08325224
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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 0.29825474 0.08260097
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67 0.00000000 0.00000000 0.00000000 -0.18615767 0.67217626
|
|
68 0.00009423 0.03754633 -0.02695584 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.08260097 0.29825474
|
|
70 0.00005593 0.05745430 -0.09389246 0.00000000 0.00000000
|
|
6 7 8 9 10
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|
1 -0.06704732 -0.21483686 0.00000000 0.00000000 1.75873971
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2 1.61370138 0.08305827 0.00000000 0.00000000 0.86647273
|
|
3 -1.75978538 1.26740523 0.00000000 0.00000000 -4.08608380
|
|
4 3.14883048 -0.45615651 0.00000000 0.00000000 0.28129901
|
|
5 0.00000000 0.00000000 -0.01360811 -0.65250106 0.00000000
|
|
6 0.00000000 0.00000000 0.65250106 -0.01360811 0.00000000
|
|
7 -0.11220491 -0.52525376 0.00000000 0.00000000 -0.10430818
|
|
8 0.00000000 0.00000000 0.04795174 2.29925858 0.00000000
|
|
9 0.00000000 0.00000000 -2.29925858 0.04795174 0.00000000
|
|
10 1.15854952 2.05713528 0.00000000 0.00000000 0.35822203
|
|
11 0.00000000 0.00000000 -0.04542575 -2.17813890 0.00000000
|
|
12 0.00000000 0.00000000 2.17813890 -0.04542575 0.00000000
|
|
13 0.92217193 -1.72471968 0.00000000 0.00000000 -0.49137366
|
|
14 0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00021080 -0.01010755 0.00000000
|
|
17 0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
|
|
18 0.00000000 0.00000000 0.01010755 -0.00021080 0.00000000
|
|
19 0.07254171 0.00278971 0.00000000 0.00000000 0.05676180
|
|
20 0.34414851 -0.02711319 0.00000000 0.00000000 0.70735434
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00413599 -0.19831858 0.00000000
|
|
23 0.34414851 -0.02711319 0.00000000 0.00000000 0.70735434
|
|
24 0.00000000 0.00000000 0.19831858 -0.00413599 0.00000000
|
|
25 0.84246360 -0.29260431 0.00000000 0.00000000 0.65022401
|
|
26 0.00000000 0.00000000 -0.01926469 -0.92373115 0.00000000
|
|
27 0.00000000 0.00000000 0.41310513 -0.00861543 0.00000000
|
|
28 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
|
|
29 0.00000000 0.00000000 -0.00861543 -0.41310513 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00985955 -0.47275963 0.00000000
|
|
32 0.00000000 0.00000000 0.92373115 -0.01926469 0.00000000
|
|
33 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
|
|
34 0.00000000 0.00000000 0.47275963 -0.00985955 0.00000000
|
|
35 -0.10926315 -0.87926866 0.00000000 0.00000000 -0.08845412
|
|
36 0.06704718 -0.21483692 0.00000000 0.00000000 1.75874028
|
|
37 -1.61370121 0.08305830 0.00000000 0.00000000 0.86647608
|
|
38 1.75978474 1.26740406 0.00000000 0.00000000 -4.08607226
|
|
39 -3.14883018 -0.45615630 0.00000000 0.00000000 0.28129997
|
|
40 0.00000000 0.00000000 0.01360811 0.65250094 0.00000000
|
|
41 0.00000000 0.00000000 -0.65250094 0.01360811 0.00000000
|
|
42 -0.11220488 0.52525377 0.00000000 0.00000000 0.10430834
|
|
43 0.00000000 0.00000000 -0.04795173 -2.29925813 0.00000000
|
|
44 0.00000000 0.00000000 2.29925813 -0.04795173 0.00000000
|
|
45 1.15854945 -2.05713530 0.00000000 0.00000000 -0.35822431
|
|
46 0.00000000 0.00000000 0.04542575 2.17813873 0.00000000
|
|
47 0.00000000 0.00000000 -2.17813873 0.04542575 0.00000000
|
|
48 0.92217212 1.72472004 0.00000000 0.00000000 0.49136742
|
|
49 -0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00021080 -0.01010755 0.00000000
|
|
52 -0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
|
|
53 0.00000000 0.00000000 0.01010755 -0.00021080 0.00000000
|
|
54 -0.07254170 0.00278972 0.00000000 0.00000000 0.05676192
|
|
55 -0.34414840 -0.02711316 0.00000000 0.00000000 0.70735461
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00413599 -0.19831857 0.00000000
|
|
58 -0.34414840 -0.02711316 0.00000000 0.00000000 0.70735461
|
|
59 0.00000000 0.00000000 0.19831857 -0.00413599 0.00000000
|
|
60 -0.84246351 -0.29260429 0.00000000 0.00000000 0.65022572
|
|
61 0.00000000 0.00000000 0.01926469 0.92373097 0.00000000
|
|
62 0.00000000 0.00000000 -0.41310505 0.00861543 0.00000000
|
|
63 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
|
|
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16 17 18 19 20
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21 22 23 24 25
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26 27 28 29 30
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53 0.00599702 -0.03086459 0.00000000 0.00000000 0.01486949
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45 -0.00000000 90.32001296 -28.89667203 -1.06533073 8.91219657
|
|
46 -0.06375592 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.52663117 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 5.77782801 0.79918247 -0.36203371 3.67069879
|
|
49 0.00000000 -0.04159132 0.27002349 -3.71290856 3.79835907
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.20660582 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.04159132 0.27002349 -3.71290856 3.79835907
|
|
53 1.70658757 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -2.77649824 -2.64504784 -3.30925258 3.35979152
|
|
55 0.00000000 -4.67839248 1.97934972 -3.11766051 3.44864268
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.18389638 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -4.67839248 1.97934972 -3.11766051 3.44864268
|
|
59 1.51900502 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -20.84479045 4.79422212 -2.02189624 0.13383947
|
|
61 0.02538898 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.09378779 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -12.62604850 4.79777237 0.41573508 -0.60025326
|
|
64 0.01135430 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.20429353 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.20971588 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -12.62604850 4.79777237 0.41573508 -0.60025326
|
|
69 -1.68748778 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -24.63833287 11.85224930 -0.51727680 -1.01248443
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.83246015 -0.39471224 0.01184842 0.00000000 0.00000000
|
|
2 0.03810890 -0.53654103 0.16193501 0.00000000 0.00000000
|
|
3 0.15050517 0.64166362 -1.53016249 0.00000000 0.00000000
|
|
4 0.14975165 -2.75403101 1.10948103 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.47259345 0.05579263
|
|
6 0.00000000 0.00000000 0.00000000 -0.05579263 -0.47259345
|
|
7 -0.00520780 0.05767191 0.03639119 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 1.68663024 -0.19911729
|
|
9 0.00000000 0.00000000 0.00000000 0.19911729 1.68663024
|
|
10 -0.01212418 -0.43850801 -0.19041036 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.82621563 0.09753994
|
|
12 0.00000000 0.00000000 0.00000000 -0.09753994 -0.82621563
|
|
13 -0.01726978 -0.19491141 0.07459966 0.00000000 0.00000000
|
|
14 -0.00095000 -0.00512761 0.01257872 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00054731 -0.00006461
|
|
17 -0.00095000 -0.00512761 0.01257872 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00006461 0.00054731
|
|
19 -0.00288649 -0.02570427 0.01686934 0.00000000 0.00000000
|
|
20 -0.00001092 -0.11997040 0.18950408 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.00553837 0.00065384
|
|
23 -0.00001092 -0.11997040 0.18950408 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 -0.00065384 -0.00553837
|
|
25 -0.00185458 -0.28955042 0.20875369 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -0.69266778 0.08177378
|
|
27 0.00000000 0.00000000 0.00000000 -0.03657035 -0.30977045
|
|
28 0.00009423 0.03754633 0.02695584 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 -0.30977045 0.03657035
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 -0.30734714 0.03628426
|
|
32 0.00000000 0.00000000 0.00000000 -0.08177378 -0.69266778
|
|
33 0.00009423 0.03754633 0.02695584 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.03628426 -0.30734714
|
|
35 0.00005593 0.05745430 0.09389246 0.00000000 0.00000000
|
|
36 -0.83245962 0.39471255 0.01184840 0.00000000 0.00000000
|
|
37 0.03810898 0.53654104 0.16193461 0.00000000 0.00000000
|
|
38 0.15050541 -0.64166426 -1.53016187 0.00000000 0.00000000
|
|
39 0.14975178 2.75403144 1.10947917 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 -0.47259338 0.05579262
|
|
41 0.00000000 0.00000000 0.00000000 -0.05579262 -0.47259338
|
|
42 0.00520781 0.05767188 -0.03639123 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 1.68663002 -0.19911727
|
|
44 0.00000000 0.00000000 0.00000000 0.19911727 1.68663002
|
|
45 0.01212415 -0.43850789 0.19041070 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -0.82621533 0.09753991
|
|
47 0.00000000 0.00000000 0.00000000 -0.09753991 -0.82621533
|
|
48 0.01726978 -0.19491153 -0.07459949 0.00000000 0.00000000
|
|
49 -0.00095000 0.00512762 0.01257872 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 -0.00054731 0.00006461
|
|
52 -0.00095000 0.00512762 0.01257872 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 -0.00006461 -0.00054731
|
|
54 -0.00288649 0.02570428 0.01686932 0.00000000 0.00000000
|
|
55 -0.00001092 0.11997047 0.18950399 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00553835 -0.00065384
|
|
58 -0.00001092 0.11997047 0.18950399 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00065384 0.00553835
|
|
60 -0.00185458 0.28955050 0.20875346 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.69266768 0.08177377
|
|
62 0.00000000 0.00000000 0.00000000 -0.03657034 -0.30977040
|
|
63 -0.00009422 0.03754631 -0.02695587 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -0.30977040 0.03657034
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 -0.30734709 0.03628425
|
|
67 0.00000000 0.00000000 0.00000000 -0.08177377 -0.69266768
|
|
68 -0.00009422 0.03754631 -0.02695587 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.03628425 -0.30734709
|
|
70 -0.00005592 0.05745424 -0.09389250 0.00000000 0.00000000
|
|
6 7 8 9 10
|
|
1 -0.06704718 0.21483692 0.00000000 0.00000000 -1.75874028
|
|
2 1.61370121 -0.08305830 0.00000000 0.00000000 -0.86647608
|
|
3 -1.75978474 -1.26740406 0.00000000 0.00000000 4.08607226
|
|
4 3.14883018 0.45615630 0.00000000 0.00000000 -0.28129997
|
|
5 0.00000000 0.00000000 -0.04049998 -0.65138500 0.00000000
|
|
6 0.00000000 0.00000000 -0.65138500 0.04049998 0.00000000
|
|
7 -0.11220488 0.52525377 0.00000000 0.00000000 0.10430834
|
|
8 0.00000000 0.00000000 0.14271230 2.29532580 0.00000000
|
|
9 0.00000000 0.00000000 2.29532580 -0.14271230 0.00000000
|
|
10 1.15854945 -2.05713530 0.00000000 0.00000000 -0.35822431
|
|
11 0.00000000 0.00000000 -0.13519456 -2.17441354 0.00000000
|
|
12 0.00000000 0.00000000 -2.17441354 0.13519456 0.00000000
|
|
13 0.92217212 1.72472004 0.00000000 0.00000000 0.49136743
|
|
14 0.01078070 0.01369565 0.00000000 0.00000000 -0.02747352
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00062736 -0.01009027 0.00000000
|
|
17 0.01078070 0.01369565 0.00000000 0.00000000 -0.02747352
|
|
18 0.00000000 0.00000000 -0.01009027 0.00062736 0.00000000
|
|
19 0.07254170 -0.00278972 0.00000000 0.00000000 -0.05676192
|
|
20 0.34414840 0.02711316 0.00000000 0.00000000 -0.70735461
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.01230940 -0.19797940 0.00000000
|
|
23 0.34414840 0.02711316 0.00000000 0.00000000 -0.70735461
|
|
24 0.00000000 0.00000000 -0.19797940 0.01230940 0.00000000
|
|
25 0.84246351 0.29260429 0.00000000 0.00000000 -0.65022572
|
|
26 0.00000000 0.00000000 -0.05733491 -0.92215115 0.00000000
|
|
27 0.00000000 0.00000000 -0.41239853 0.02564095 0.00000000
|
|
28 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
|
|
29 0.00000000 0.00000000 -0.02564095 -0.41239853 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.02934364 -0.47195101 0.00000000
|
|
32 0.00000000 0.00000000 -0.92215115 0.05733491 0.00000000
|
|
33 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
|
|
34 0.00000000 0.00000000 -0.47195101 0.02934364 0.00000000
|
|
35 -0.10926312 0.87926867 0.00000000 0.00000000 0.08845420
|
|
36 0.06704732 0.21483686 0.00000000 0.00000000 -1.75873971
|
|
37 -1.61370138 -0.08305827 0.00000000 0.00000000 -0.86647273
|
|
38 1.75978538 -1.26740523 0.00000000 0.00000000 4.08608380
|
|
39 -3.14883048 0.45615651 0.00000000 0.00000000 -0.28129901
|
|
40 0.00000000 0.00000000 0.04049999 0.65138512 0.00000000
|
|
41 0.00000000 0.00000000 0.65138512 -0.04049999 0.00000000
|
|
42 -0.11220491 -0.52525376 0.00000000 0.00000000 -0.10430818
|
|
43 0.00000000 0.00000000 -0.14271233 -2.29532625 0.00000000
|
|
44 0.00000000 0.00000000 -2.29532625 0.14271233 0.00000000
|
|
45 1.15854952 2.05713528 0.00000000 0.00000000 0.35822203
|
|
46 0.00000000 0.00000000 0.13519457 2.17441371 0.00000000
|
|
47 0.00000000 0.00000000 2.17441371 -0.13519457 0.00000000
|
|
48 0.92217193 -1.72471968 0.00000000 0.00000000 -0.49137366
|
|
49 -0.01078070 0.01369565 0.00000000 0.00000000 -0.02747352
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00062736 -0.01009026 0.00000000
|
|
52 -0.01078070 0.01369565 0.00000000 0.00000000 -0.02747352
|
|
53 0.00000000 0.00000000 -0.01009026 0.00062736 0.00000000
|
|
54 -0.07254171 -0.00278971 0.00000000 0.00000000 -0.05676180
|
|
55 -0.34414851 0.02711319 0.00000000 0.00000000 -0.70735434
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.01230941 -0.19797941 0.00000000
|
|
58 -0.34414851 0.02711319 0.00000000 0.00000000 -0.70735434
|
|
59 0.00000000 0.00000000 -0.19797941 0.01230941 0.00000000
|
|
60 -0.84246360 0.29260431 0.00000000 0.00000000 -0.65022401
|
|
61 0.00000000 0.00000000 0.05733493 0.92215133 0.00000000
|
|
62 0.00000000 0.00000000 0.41239861 -0.02564096 0.00000000
|
|
63 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
|
|
64 0.00000000 0.00000000 0.02564096 0.41239861 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.02934364 0.47195109 0.00000000
|
|
67 0.00000000 0.00000000 0.92215133 -0.05733493 0.00000000
|
|
68 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
|
|
69 0.00000000 0.00000000 0.47195109 -0.02934364 0.00000000
|
|
70 -0.10926315 -0.87926866 0.00000000 0.00000000 -0.08845412
|
|
11 12 13 14 15
|
|
1 -0.02807527 1.96298401 0.00000000 0.00000000 0.00000000
|
|
2 -3.70744972 3.84179949 0.00000000 0.00000000 0.00000000
|
|
3 -22.90380224 -7.90289489 0.00000000 0.00000000 0.00000000
|
|
4 -0.36426728 1.81075501 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -1.41395011 0.05367176 0.00000000
|
|
6 0.00000000 0.00000000 0.05367176 1.41395011 0.00000000
|
|
7 0.12577696 -0.29777954 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 5.33230130 -0.20240744 0.00000000
|
|
9 0.00000000 0.00000000 -0.20240744 -5.33230130 0.00000000
|
|
10 -2.61089526 2.48653720 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -0.95280732 0.03616737 0.00000000
|
|
12 0.00000000 0.00000000 0.03616737 0.95280732 0.00000000
|
|
13 -10.33823708 -0.33806621 0.00000000 0.00000000 0.00000000
|
|
14 0.00434934 0.02328810 0.00000000 0.00000000 -0.08350592
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00034564
|
|
16 0.00000000 0.00000000 0.00556472 -0.00021123 0.00000000
|
|
17 0.00434934 0.02328810 0.00000000 0.00000000 0.08350592
|
|
18 0.00000000 0.00000000 -0.00021123 -0.00556472 0.00000000
|
|
19 -0.13287408 0.14556123 0.00000000 0.00000000 0.00000000
|
|
20 -0.00863376 0.96863368 0.00000000 0.00000000 0.54206037
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224366
|
|
22 0.00000000 0.00000000 -0.00388204 0.00014736 0.00000000
|
|
23 -0.00863376 0.96863368 0.00000000 0.00000000 -0.54206037
|
|
24 0.00000000 0.00000000 0.00014736 0.00388204 0.00000000
|
|
25 -1.95295094 1.90370848 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 -2.11559207 0.08030521 0.00000000
|
|
27 0.00000000 0.00000000 0.03591358 0.94612154 0.00000000
|
|
28 0.13333237 -0.19269456 0.00000000 0.00000000 -0.01933285
|
|
29 0.00000000 0.00000000 -0.94612154 0.03591358 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00008002
|
|
31 0.00000000 0.00000000 -0.94027436 0.03569163 0.00000000
|
|
32 0.00000000 0.00000000 0.08030521 2.11559207 0.00000000
|
|
33 0.13333237 -0.19269456 0.00000000 0.00000000 0.01933285
|
|
34 0.00000000 0.00000000 0.03569163 0.94027436 0.00000000
|
|
35 0.00316259 -0.29267051 0.00000000 0.00000000 0.00000000
|
|
36 0.02807639 -1.96298463 0.00000000 0.00000000 0.00000000
|
|
37 3.70745022 -3.84179972 0.00000000 0.00000000 0.00000000
|
|
38 22.90379969 7.90289604 0.00000000 0.00000000 0.00000000
|
|
39 0.36426745 -1.81075501 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 -1.41394993 0.05367176 0.00000000
|
|
41 0.00000000 0.00000000 0.05367176 1.41394993 0.00000000
|
|
42 0.12577700 -0.29777960 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 5.33230062 -0.20240741 0.00000000
|
|
44 0.00000000 0.00000000 -0.20240741 -5.33230062 0.00000000
|
|
45 -2.61089538 2.48653747 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.95280702 0.03616735 0.00000000
|
|
47 0.00000000 0.00000000 0.03616735 0.95280702 0.00000000
|
|
48 -10.33823689 -0.33806641 0.00000000 0.00000000 0.00000000
|
|
49 -0.00434932 -0.02328811 0.00000000 0.00000000 -0.08350592
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00034564
|
|
51 0.00000000 0.00000000 -0.00556472 0.00021123 0.00000000
|
|
52 -0.00434932 -0.02328811 0.00000000 0.00000000 0.08350592
|
|
53 0.00000000 0.00000000 0.00021123 0.00556472 0.00000000
|
|
54 0.13287411 -0.14556125 0.00000000 0.00000000 0.00000000
|
|
55 0.00863419 -0.96863391 0.00000000 0.00000000 0.54206032
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224366
|
|
57 0.00000000 0.00000000 0.00388195 -0.00014735 0.00000000
|
|
58 0.00863419 -0.96863391 0.00000000 0.00000000 -0.54206032
|
|
59 0.00000000 0.00000000 -0.00014735 -0.00388195 0.00000000
|
|
60 1.95295138 -1.90370866 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 -2.11559182 0.08030520 0.00000000
|
|
62 0.00000000 0.00000000 0.03591358 0.94612142 0.00000000
|
|
63 0.13333239 -0.19269460 0.00000000 0.00000000 0.01933285
|
|
64 0.00000000 0.00000000 -0.94612142 0.03591358 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008002
|
|
66 0.00000000 0.00000000 -0.94027422 0.03569162 0.00000000
|
|
67 0.00000000 0.00000000 0.08030520 2.11559182 0.00000000
|
|
68 0.13333239 -0.19269460 0.00000000 0.00000000 -0.01933285
|
|
69 0.00000000 0.00000000 0.03569162 0.94027422 0.00000000
|
|
70 0.00316260 -0.29267060 0.00000000 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 -0.16477145 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.31655376 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 1.47324105 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 -0.33325956 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -1.19980297 0.76652856 -0.33831974
|
|
6 0.00000000 0.00000000 0.76652856 1.19980297 0.01925279
|
|
7 0.00000000 -1.08529365 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 4.17237829 -2.66564363 1.44719300
|
|
9 0.00000000 0.00000000 -2.66564363 -4.17237829 -0.08235553
|
|
10 0.00000000 4.65151188 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -1.81406257 1.15896594 -0.22477709
|
|
12 0.00000000 0.00000000 1.15896594 1.81406257 0.01279141
|
|
13 0.00000000 -1.70197885 0.00000000 0.00000000 0.00000000
|
|
14 -0.00029933 -0.03940384 0.00000000 0.00000000 0.00000000
|
|
15 -0.09642434 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.02791069 0.01783155 0.12037829
|
|
17 0.00029933 -0.03940384 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.01783155 0.02791069 -0.00685038
|
|
19 0.00000000 0.00987554 0.00000000 0.00000000 0.00000000
|
|
20 0.00194307 -0.11565300 0.00000000 0.00000000 0.00000000
|
|
21 0.62591740 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.84763598 0.54153657 -0.82875953
|
|
23 -0.00194307 -0.11565300 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.54153657 0.84763598 0.04716229
|
|
25 0.00000000 -1.12901461 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 -1.71059619 1.09286348 -0.47385373
|
|
27 0.00000000 0.00000000 0.48874340 0.76500187 0.01205940
|
|
28 -0.00006930 -0.73083716 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 -0.76500187 0.48874340 -0.21191383
|
|
30 -0.02232365 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.95242794 0.60848593 -0.22044749
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36 37 38 39 40
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25 0.00000000 -0.26025044 7.24533314 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.43363681 -2.94351222
|
|
27 0.00000000 0.00000000 0.00000000 -1.31637868 -0.19392828
|
|
28 0.00012549 1.43675991 -2.26865758 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.19392828 -1.31637868
|
|
30 0.73761396 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.23350595 -1.58503064
|
|
32 0.00000000 0.00000000 0.00000000 -2.94351222 -0.43363681
|
|
33 -0.00012549 1.43675991 -2.26865758 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -1.58503064 -0.23350595
|
|
35 0.00000000 2.74764123 -3.46163484 0.00000000 0.00000000
|
|
36 0.00000000 7.18185634 -6.53062343 0.00000000 0.00000000
|
|
37 0.00000000 -0.97047176 -15.09265666 0.00000000 0.00000000
|
|
38 0.00000000 -5.06969910 1.87385554 0.00000000 0.00000000
|
|
39 0.00000000 -1.88625533 0.98629466 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.08643699 -0.58673138
|
|
41 0.00000000 0.00000000 0.00000000 -0.58673138 -0.08643699
|
|
42 0.00000000 -1.08596030 -3.82351835 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -0.78701677 5.34224362
|
|
44 0.00000000 0.00000000 0.00000000 5.34224362 0.78701677
|
|
45 0.00000000 5.68372695 22.45727234 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.05441000 -0.36933327
|
|
47 0.00000000 0.00000000 0.00000000 -0.36933327 -0.05441000
|
|
48 0.00000000 -0.06528327 2.60204624 0.00000000 0.00000000
|
|
49 -0.00014668 -0.45204557 0.41733225 0.00000000 0.00000000
|
|
50 -0.86215635 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00908642 -0.06167834
|
|
52 0.00014668 -0.45204557 0.41733225 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 -0.06167834 -0.00908642
|
|
54 0.00000000 0.20022620 -1.49622572 0.00000000 0.00000000
|
|
55 0.00000914 0.80003409 -1.72174811 0.00000000 0.00000000
|
|
56 0.05375307 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.01133859 0.07696598
|
|
58 -0.00000914 0.80003409 -1.72174811 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.07696598 0.01133859
|
|
60 0.00000000 -0.26025512 -7.24533298 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.43363620 -2.94350809
|
|
62 0.00000000 0.00000000 0.00000000 -1.31637684 -0.19392800
|
|
63 0.00012549 -1.43676139 -2.26865665 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.19392800 -1.31637684
|
|
65 0.73761396 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.23350570 -1.58502893
|
|
67 0.00000000 0.00000000 0.00000000 -2.94350809 -0.43363620
|
|
68 -0.00012549 -1.43676139 -2.26865665 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -1.58502893 -0.23350570
|
|
70 0.00000000 -2.74764344 -3.46163305 0.00000000 0.00000000
|
|
61 62 63 64 65
|
|
1 0.00000000 0.00000000 -5.54646255 0.57134946 0.00000000
|
|
2 0.00000000 0.00000000 9.37722386 -4.13952135 0.00000000
|
|
3 0.00000000 0.00000000 8.64045149 -1.25886397 0.00000000
|
|
4 0.00000000 0.00000000 1.65574662 -0.01268956 0.00000000
|
|
5 1.61716460 -0.55474970 0.00000000 0.00000000 -0.34691722
|
|
6 -0.55474970 -1.61716460 0.00000000 0.00000000 -0.02088856
|
|
7 0.00000000 0.00000000 -1.80504262 -1.14960074 0.00000000
|
|
8 -8.65131364 2.96773352 0.00000000 0.00000000 -1.77302443
|
|
9 2.96773352 8.65131364 0.00000000 0.00000000 -0.10675725
|
|
10 0.00000000 0.00000000 10.33524201 0.56166263 0.00000000
|
|
11 0.62757779 -0.21528333 0.00000000 0.00000000 -0.52951739
|
|
12 -0.21528333 -0.62757779 0.00000000 0.00000000 -0.03188327
|
|
13 0.00000000 0.00000000 2.96959295 0.48901731 0.00000000
|
|
14 0.00000000 0.00000000 0.55586702 0.58276530 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.13025054 -0.04468095 0.00000000 0.00000000 -1.71594058
|
|
17 0.00000000 0.00000000 0.55586702 0.58276530 0.00000000
|
|
18 -0.04468095 -0.13025054 0.00000000 0.00000000 -0.10332012
|
|
19 0.00000000 0.00000000 0.96620109 1.31090609 0.00000000
|
|
20 0.00000000 0.00000000 0.29240087 0.46465609 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.40956614 0.14049695 0.00000000 0.00000000 -1.52732997
|
|
23 0.00000000 0.00000000 0.29240087 0.46465609 0.00000000
|
|
24 0.14049695 0.40956614 0.00000000 0.00000000 -0.09196351
|
|
25 0.00000000 0.00000000 3.65997564 2.21606259 0.00000000
|
|
26 4.44295115 -1.52410323 0.00000000 0.00000000 0.21086524
|
|
27 -0.68159969 -1.98694816 0.00000000 0.00000000 0.00567809
|
|
28 0.00000000 0.00000000 -0.59358474 -0.27242207 0.00000000
|
|
29 1.98694816 -0.68159969 0.00000000 0.00000000 0.09430180
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.84039363 -0.63132584 0.00000000 0.00000000 -1.69673610
|
|
32 -1.52410323 -4.44295115 0.00000000 0.00000000 0.01269661
|
|
33 0.00000000 0.00000000 -0.59358474 -0.27242207 0.00000000
|
|
34 -0.63132584 -1.84039363 0.00000000 0.00000000 -0.10216378
|
|
35 0.00000000 0.00000000 -1.28683548 1.47227488 -0.00000000
|
|
36 0.00000000 0.00000000 5.54646294 0.57134940 0.00000000
|
|
37 0.00000000 0.00000000 -9.37722403 -4.13952170 -0.00000000
|
|
38 0.00000000 0.00000000 -8.64045177 -1.25886395 0.00000000
|
|
39 0.00000000 0.00000000 -1.65574673 -0.01268955 0.00000000
|
|
40 -1.61716509 0.55474986 0.00000000 0.00000000 0.34691722
|
|
41 0.55474986 1.61716509 0.00000000 0.00000000 0.02088856
|
|
42 0.00000000 0.00000000 -1.80504260 1.14960060 0.00000000
|
|
43 8.65131811 -2.96773506 0.00000000 0.00000000 1.77302444
|
|
44 -2.96773506 -8.65131811 0.00000000 0.00000000 0.10675725
|
|
45 0.00000000 0.00000000 10.33524203 -0.56166189 0.00000000
|
|
46 -0.62757810 0.21528344 0.00000000 0.00000000 0.52951739
|
|
47 0.21528344 0.62757810 0.00000000 0.00000000 0.03188327
|
|
48 0.00000000 0.00000000 2.96959294 -0.48901728 0.00000000
|
|
49 0.00000000 0.00000000 -0.55586704 0.58276531 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.13025049 -0.04468093 0.00000000 0.00000000 -1.71594058
|
|
52 0.00000000 0.00000000 -0.55586704 0.58276531 0.00000000
|
|
53 -0.04468093 -0.13025049 0.00000000 0.00000000 -0.10332012
|
|
54 0.00000000 0.00000000 -0.96620106 1.31090607 0.00000000
|
|
55 0.00000000 0.00000000 -0.29240083 0.46465606 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.40956608 0.14049693 0.00000000 0.00000000 -1.52732997
|
|
58 0.00000000 0.00000000 -0.29240083 0.46465606 0.00000000
|
|
59 0.14049693 0.40956608 0.00000000 0.00000000 -0.09196351
|
|
60 0.00000000 0.00000000 -3.65997557 2.21606244 -0.00000000
|
|
61 -4.44295362 1.52410408 0.00000000 0.00000000 -0.21086524
|
|
62 0.68160006 1.98694926 0.00000000 0.00000000 -0.00567809
|
|
63 0.00000000 0.00000000 -0.59358474 0.27242196 0.00000000
|
|
64 -1.98694926 0.68160006 0.00000000 0.00000000 -0.09430180
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.84039495 0.63132630 0.00000000 0.00000000 1.69673610
|
|
67 1.52410408 4.44295362 0.00000000 0.00000000 -0.01269661
|
|
68 0.00000000 0.00000000 -0.59358474 0.27242196 0.00000000
|
|
69 0.63132630 1.84039495 0.00000000 0.00000000 0.10216378
|
|
70 0.00000000 0.00000000 -1.28683554 -1.47227509 -0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 2.13858148 0.10331431 -59.24261164 -59.98826211
|
|
2 0.00000000 46.14514217 -8.19111642 27.06331847 36.71233807
|
|
3 0.00000000 4.88891999 3.27046406 33.44086778 43.25696033
|
|
4 0.00000000 0.38549718 -0.20918422 17.01077595 16.41074281
|
|
5 0.02088856 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.34691722 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -17.78985264 9.22251484 -0.79821144 -1.09082653
|
|
8 0.10675725 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -1.77302443 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 90.32001296 -28.89667203 1.06533073 8.91219657
|
|
11 0.03188327 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.52951739 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 5.77782801 0.79918247 0.36203371 3.67069879
|
|
14 0.00000000 0.04159132 -0.27002349 -3.71290856 -3.79835907
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.10332012 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.04159132 -0.27002349 -3.71290856 -3.79835907
|
|
18 -1.71594058 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 2.77649824 2.64504784 -3.30925258 -3.35979152
|
|
20 0.00000000 4.67839248 -1.97934972 -3.11766051 -3.44864268
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.09196351 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 4.67839248 -1.97934972 -3.11766051 -3.44864268
|
|
24 -1.52732997 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 20.84479045 -4.79422212 -2.02189624 -0.13383946
|
|
26 -0.01269661 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.09430180 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -12.62604850 4.79777237 -0.41573508 -0.60025326
|
|
29 -0.00567809 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.10216378 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.21086524 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -12.62604850 4.79777237 -0.41573508 -0.60025326
|
|
34 -1.69673610 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -24.63833287 11.85224930 0.51727680 -1.01248443
|
|
36 0.00000000 -2.13858149 -0.10331430 -59.24260910 59.98826463
|
|
37 0.00000000 -46.14514213 8.19111643 27.06331692 -36.71233922
|
|
38 0.00000000 -4.88891998 -3.27046406 33.44086595 -43.25696175
|
|
39 0.00000000 -0.38549718 0.20918422 17.01077525 -16.41074353
|
|
40 -0.02088856 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.34691722 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 -17.78985265 9.22251484 0.79821140 -1.09082657
|
|
43 -0.10675725 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 1.77302444 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 90.32001297 -28.89667203 -1.06533037 8.91219661
|
|
46 -0.03188327 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.52951739 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 5.77782802 0.79918247 -0.36203356 3.67069881
|
|
49 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.10332012 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922
|
|
53 -1.71594058 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -2.77649826 -2.64504784 -3.30925244 3.35979166
|
|
55 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.09196351 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281
|
|
59 -1.52732997 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -20.84479048 4.79422212 -2.02189623 0.13383955
|
|
61 0.01269661 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.09430180 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328
|
|
64 0.00567809 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.10216378 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.21086524 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328
|
|
69 1.69673610 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -24.63833286 11.85224930 -0.51727684 -1.01248441
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.59182718
|
|
2 0.14275543
|
|
3 0.21057052
|
|
4 0.45929051
|
|
5 0.45929051
|
|
6 0.48594783
|
|
7 0.74706471
|
|
8 0.76372024
|
|
9 0.76372024
|
|
10 1.05240065
|
|
11 1.06931258
|
|
12 1.34302195
|
|
13 1.70155747
|
|
14 1.70155747
|
|
15 1.94040026
|
|
16 1.94040026
|
|
17 2.05274326
|
|
18 2.19104564
|
|
19 2.19104564
|
|
20 2.51577832
|
|
21 2.51577832
|
|
22 2.55104522
|
|
23 2.55104522
|
|
24 2.61723945
|
|
25 2.92670589
|
|
26 3.27180529
|
|
27 3.27180529
|
|
28 3.28751880
|
|
29 3.44461838
|
|
30 4.25787732
|
|
31 4.25787732
|
|
32 4.49939103
|
|
33 4.90198479
|
|
34 4.90198479
|
|
35 5.06474196
|
|
36 5.70501285
|
|
37 5.70501285
|
|
38 6.21323742
|
|
39 6.21323742
|
|
40 6.73500792
|
|
41 6.73500792
|
|
42 7.31477800
|
|
43 7.31477800
|
|
44 7.53554392
|
|
45 7.62874559
|
|
46 7.62874559
|
|
47 7.69674899
|
|
48 7.73078805
|
|
49 7.73078805
|
|
50 7.99991846
|
|
51 7.99991846
|
|
52 8.26806093
|
|
53 8.26806093
|
|
54 8.79489334
|
|
55 9.15614601
|
|
56 9.15614601
|
|
57 9.48835541
|
|
58 9.56295484
|
|
59 9.82733040
|
|
60 9.82733040
|
|
61 9.87666162
|
|
62 9.87666162
|
|
63 10.08345942
|
|
64 12.44747006
|
|
65 12.67934160
|
|
66 12.67934160
|
|
67 12.87667184
|
|
68 16.13093252
|
|
69 25.55922573
|
|
70 25.91061263
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.59182718
|
|
2 0.14275543
|
|
3 0.21057052
|
|
4 0.45929051
|
|
5 0.45929051
|
|
6 0.48594783
|
|
7 0.74706471
|
|
8 0.76372024
|
|
9 0.76372024
|
|
10 1.05240065
|
|
11 1.06931258
|
|
12 1.34302195
|
|
13 1.70155747
|
|
14 1.70155747
|
|
15 1.94040026
|
|
16 1.94040026
|
|
17 2.05274326
|
|
18 2.19104564
|
|
19 2.19104564
|
|
20 2.51577832
|
|
21 2.51577832
|
|
22 2.55104522
|
|
23 2.55104522
|
|
24 2.61723945
|
|
25 2.92670589
|
|
26 3.27180529
|
|
27 3.27180529
|
|
28 3.28751880
|
|
29 3.44461838
|
|
30 4.25787732
|
|
31 4.25787732
|
|
32 4.49939103
|
|
33 4.90198479
|
|
34 4.90198479
|
|
35 5.06474196
|
|
36 5.70501285
|
|
37 5.70501285
|
|
38 6.21323742
|
|
39 6.21323742
|
|
40 6.73500792
|
|
41 6.73500792
|
|
42 7.31477800
|
|
43 7.31477800
|
|
44 7.53554392
|
|
45 7.62874559
|
|
46 7.62874559
|
|
47 7.69674899
|
|
48 7.73078805
|
|
49 7.73078805
|
|
50 7.99991846
|
|
51 7.99991846
|
|
52 8.26806093
|
|
53 8.26806093
|
|
54 8.79489334
|
|
55 9.15614601
|
|
56 9.15614601
|
|
57 9.48835541
|
|
58 9.56295484
|
|
59 9.82733040
|
|
60 9.82733040
|
|
61 9.87666162
|
|
62 9.87666162
|
|
63 10.08345942
|
|
64 12.44747006
|
|
65 12.67934160
|
|
66 12.67934160
|
|
67 12.87667184
|
|
68 16.13093252
|
|
69 25.55922573
|
|
70 25.91061263
|
|
|
|
Total CPU time for UHF = 3.200 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.173 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.362949 | 9.876345 |
|
|
| 2 | 0.485275 | 13.204998 |
|
|
| 3 | 0.487337 | 13.261115 |
|
|
| 4 | 0.572910 | 15.589669 |
|
|
| 5 | 0.603046 | 16.409731 |
|
|
| 6 | 0.603046 | 16.409731 |
|
|
| 7 | 0.686965 | 18.693268 |
|
|
| 8 | 0.727144 | 19.786589 |
|
|
| 9 | 0.727144 | 19.786589 |
|
|
| 10 | 0.809735 | 22.034019 |
|
|
| 11 | 0.957375 | 26.051506 |
|
|
| 12 | 0.978014 | 26.613129 |
|
|
| 13 | 0.978014 | 26.613129 |
|
|
| 14 | 1.008574 | 27.444692 |
|
|
| 15 | 1.013276 | 27.572633 |
|
|
| 16 | 1.013276 | 27.572633 |
|
|
| 17 | 1.197916 | 32.596957 |
|
|
| 18 | 1.309368 | 35.629709 |
|
|
| 19 | 1.318238 | 35.871074 |
|
|
| 20 | 1.337183 | 36.386596 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.000017 0.000000 0.000000
|
|
3 -0.000000 -0.000000 1.235245 1.525829 0.495729
|
|
4 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 -1.192237 0.118629 -0.000000 1.435502 0.695878
|
|
9 0.118629 1.192237 0.000000 1.435502 0.695878
|
|
10 -0.000000 -0.000000 -0.714975 0.511190 0.275952
|
|
11 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
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 0.000000 0.000000 0.000000
|
|
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 0.000000 0.000000 0.000000
|
|
19 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 -0.000000 -0.000000 -0.014752 0.000218 0.000194
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.876345 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.632016
|
|
1A -> 6A = 0.309239
|
|
1B -> 2B = 0.632016
|
|
1B -> 6B = 0.309239
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 13.204998 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.696465
|
|
1A -> 10A = -0.100342
|
|
1B -> 3B = 0.696465
|
|
1B -> 10B = 0.100342
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 13.261115 eV f = 0.4957 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.703611
|
|
1B -> 2B = -0.703611
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 15.589669 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.706764
|
|
1B -> 3B = 0.706764
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 16.409731 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.701782
|
|
1B -> 4B = -0.667986
|
|
1B -> 5B = 0.220529
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.409731 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.701782
|
|
1B -> 4B = -0.220529
|
|
1B -> 5B = -0.667986
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 18.693268 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.316943
|
|
1A -> 6A = 0.620816
|
|
1A -> 12A = 0.111204
|
|
1B -> 2B = -0.316943
|
|
1B -> 6B = 0.620816
|
|
1B -> 12B = -0.111204
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 19.786589 eV f = 0.6959 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.696661
|
|
1A -> 5A = -0.120305
|
|
1B -> 4B = -0.690440
|
|
1B -> 5B = 0.151996
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 19.786589 eV f = 0.6959 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.120305
|
|
1A -> 5A = 0.696661
|
|
1B -> 4B = 0.151996
|
|
1B -> 5B = 0.690440
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 22.034019 eV f = 0.2760 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.703178
|
|
1B -> 6B = 0.703178
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 26.051506 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.701394
|
|
1B -> 7B = 0.701394
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 26.613129 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.702595
|
|
1B -> 8B = -0.705617
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 26.613129 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = 0.702595
|
|
1B -> 9B = 0.705617
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 27.444692 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.703492
|
|
1B -> 7B = 0.703492
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 27.572633 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.706462
|
|
1B -> 8B = -0.705218
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 27.572633 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = 0.706462
|
|
1B -> 9B = -0.705218
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 32.596957 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.101465
|
|
1A -> 10A = -0.697638
|
|
1B -> 3B = -0.101465
|
|
1B -> 10B = 0.697638
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 35.629709 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.703553
|
|
1B -> 10B = 0.703553
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 35.871074 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.699766
|
|
1B -> 11B = -0.699766
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 36.386596 eV f = 0.0002 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.706472
|
|
1B -> 11B = 0.706472
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.163630
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 19.539 seconds
|
|
|