2727 lines
198 KiB
Plaintext
2727 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000113 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.420191 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.7636646826
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------------------
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Nuclear repulsion energy = 0.1735007248
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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 = 1.057 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 | -0.8141290197 | -0.4033261731 | 1.000000 |
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| 2 | -0.8716794129 | -0.4081869803 | 0.075347 |
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| 3 | -0.9485816396 | -0.5017961307 | 0.075561 |
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| 4 | -0.9900394945 | -0.5753682584 | 0.035559 |
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||
| 5 | -0.9985118090 | -0.6052161383 | 0.012753 |
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||
| 6 | -0.9997955218 | -0.6167091263 | 0.004694 |
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||
| 7 | -0.9999835820 | -0.6213065773 | 0.001967 |
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||
| 8 | -1.0000116954 | -0.6231734605 | 0.000812 |
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||
| 9 | -1.0000159990 | -0.6239328696 | 0.000333 |
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||
| 10 | -1.0000166695 | -0.6242411360 | 0.000136 |
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||
| 11 | -1.0000167752 | -0.6243659381 | 0.000055 |
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||
| 12 | -1.0000167920 | -0.6244163459 | 0.000022 |
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||
| 13 | -1.0000167947 | -0.6244366673 | 0.000009 |
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||
| 14 | -1.0000167951 | -0.6244448477 | 0.000004 |
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||
| 15 | -1.0000167952 | -0.6244481370 | 0.000001 |
|
||
| 16 | -1.0000167952 | -0.6244494584 | 0.000001 |
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||
| 17 | -1.0000167952 | -0.6244499890 | 0.000000 |
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||
| 18 | -1.0000167952 | -0.6244502019 | 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: -1.3472059183 au
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One-electron a energy: -0.6736029592 au
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One-electron b energy: -0.6736029592 au
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Kinetic energy: 0.9986998169 au
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||
Kinetic a energy: 0.4993499085 au
|
||
Kinetic b energy: 0.4993499085 au
|
||
Potential energy: -2.3459057352 au
|
||
Potential a energy: -1.1729528676 au
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||
Potential b energy: -1.1729528676 au
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||
-------------------------------------------------
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Two-electron energy: 0.1736883983 au
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||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1736883983 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7981386002 au
|
||
Hartree aa energy: 0.3122251009 au
|
||
Hartree ab energy: 0.1736883983 au
|
||
Hartree bb energy: 0.3122251009 au
|
||
Exchange energy: -0.6244502019 au
|
||
Exchange a energy: -0.3122251009 au
|
||
Exchange b energy: -0.3122251009 au
|
||
-------------------------------------------------
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||
Electronic energy: -1.1735175200 au
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||
Nuclear repulsion: 0.1735007248 au
|
||
UHF energy: -1.0000167952 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603368 eV
|
||
UHF LUMO a energy: 1.301487 eV
|
||
UHF HOMOa-LUMOa gap: 14.904855 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603368 eV
|
||
UHF LUMO b energy: 1.301487 eV
|
||
UHF HOMOb-LUMOb gap : 14.904855 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.232052
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.995514
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.01023820 0.07583928 -0.07903196 -0.01193272 0.14055509
|
||
2 -0.00495565 -0.00482152 -0.24498289 -0.02361458 0.04241844
|
||
3 -0.00752427 0.09282872 2.63545260 0.16124929 -0.34470082
|
||
4 -0.00249099 -0.01252919 -2.06624095 -0.29022088 0.06414823
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00017814 -0.00609221 0.04089619 0.05045580 -0.58405822
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00064326 0.01834010 -0.14713358 -0.17468282 2.11343765
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00028297 -0.02244311 0.07559067 0.13599138 -1.16698041
|
||
14 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00070987 -0.00172092 -0.02428470 0.00203737 0.00760684
|
||
20 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00093945 -0.00953932 -0.27749244 -0.01851780 0.03353604
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00011623 -0.00381394 0.02675432 0.03280953 -0.37949335
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00011623 -0.00381394 0.02675432 0.03280953 -0.37949335
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00026473 -0.00816091 0.05985723 0.07149453 -0.85100297
|
||
36 0.01150676 -0.72767313 0.07559090 -0.04690866 0.16892916
|
||
37 -0.00106784 -0.01965647 0.00424597 0.36183896 0.09960743
|
||
38 -0.00501500 0.77198674 -0.05343680 -2.99334988 -0.84144074
|
||
39 -0.00052009 -0.87147621 0.26274640 1.87072792 0.45314136
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00017439 -0.00305875 -0.01178682 0.00814705 0.48986013
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00016192 0.01111709 0.04763004 -0.02889808 -1.78724333
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00060018 -0.00425003 -0.00361818 0.01397541 0.90188680
|
||
49 0.00009214 -0.00879093 0.00073764 0.02547700 0.00570671
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00009214 -0.00879093 0.00073764 0.02547700 0.00570671
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00004365 -0.00884313 -0.00272548 0.02487680 0.01226465
|
||
55 0.00012820 -0.07815969 -0.00617249 0.32320577 0.11109556
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00012820 -0.07815969 -0.00617249 0.32320577 0.11109556
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00049350 -0.07794111 0.00696615 0.32558527 0.08191349
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00002990 -0.00202826 -0.00756332 0.00549324 0.31930008
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00002990 -0.00202826 -0.00756332 0.00549324 0.31930008
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00016950 -0.00455364 -0.01867375 0.01194711 0.71667094
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.08028101
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08423194
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.68156956
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.56087722
|
||
5 -0.48961231 0.52079636 0.02678921 0.14783450 0.00000000
|
||
6 0.52079636 0.48961231 0.14783450 -0.02678921 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.36895688
|
||
8 1.76763153 -1.88021429 -0.09639406 -0.53194436 0.00000000
|
||
9 -1.88021429 -1.76763153 -0.53194436 0.09639406 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.32251364
|
||
11 -0.99690421 1.06039834 0.06231187 0.34386398 0.00000000
|
||
12 1.06039834 0.99690421 0.34386398 -0.06231187 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.93252318
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00154203
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00021981 -0.00023381 0.00025013 0.00138035 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00154203
|
||
18 -0.00023381 -0.00021981 0.00138035 -0.00025013 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01098328
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08772061
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00096108 0.00102229 -0.00111236 -0.00613848 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08772061
|
||
24 0.00102229 0.00096108 -0.00613848 0.00111236 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04206924
|
||
26 -0.71274888 0.75814479 0.03870430 0.21358714 0.00000000
|
||
27 0.33905266 0.31875099 0.09551907 -0.01730909 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.23823641
|
||
29 -0.31875099 0.33905266 0.01730909 0.09551907 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.31883477 0.33914177 0.01721791 0.09501590 0.00000000
|
||
32 0.75814479 0.71274888 0.21358714 -0.03870430 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.23823641
|
||
34 0.33914177 0.31883477 0.09501590 -0.01721791 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.52962842
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.04561131
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08819144
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.67537476
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.56286692
|
||
40 -0.14229770 0.15136082 -0.13684842 -0.75518911 0.00000000
|
||
41 0.15136082 0.14229770 -0.75518911 0.13684842 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.57942397
|
||
43 0.51843872 -0.55145876 0.49842603 2.75053155 0.00000000
|
||
44 -0.55145876 -0.51843872 2.75053155 -0.49842603 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.10823867
|
||
46 -0.25441509 0.27061912 -0.26830177 -1.48060580 0.00000000
|
||
47 0.27061912 0.25441509 -1.48060580 0.26830177 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.26950825
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00191059
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00085676 0.00091133 0.00005598 0.00030892 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00191059
|
||
53 0.00091133 0.00085676 0.00030892 -0.00005598 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00883111
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07913902
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00365962 -0.00389271 -0.00024312 -0.00134165 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07913902
|
||
59 -0.00389271 -0.00365962 -0.00134165 0.00024312 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04657570
|
||
61 -0.20847518 0.22175323 -0.19956148 -1.10126700 0.00000000
|
||
62 0.09917106 0.09323293 -0.49250157 0.08924661 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.37622739
|
||
64 -0.09323293 0.09917106 -0.08924661 -0.49250157 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.09354855 0.09950678 -0.08922699 -0.49239335 0.00000000
|
||
67 0.22175323 0.20847518 -1.10126700 0.19956148 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.37622739
|
||
69 0.09950678 0.09354855 -0.49239335 0.08922699 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.83915973
|
||
11 12 13 14 15
|
||
1 2.84056826 -0.64986372 -0.06899463 0.00000000 0.00000000
|
||
2 1.27218295 -0.36396145 -0.09596024 0.00000000 0.00000000
|
||
3 -6.65314753 1.64411464 0.23818730 0.00000000 0.00000000
|
||
4 0.72191887 -0.33030872 -0.03406482 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -2.15128485 0.05671477
|
||
6 0.00000000 0.00000000 0.00000000 0.05671477 2.15128485
|
||
7 -0.04410810 -0.09484455 -1.71330028 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 8.16675117 -0.21530176
|
||
9 0.00000000 0.00000000 0.00000000 -0.21530176 -8.16675117
|
||
10 0.16777956 0.35608504 6.50810079 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.55128369 0.04089681
|
||
12 0.00000000 0.00000000 0.00000000 0.04089681 1.55128369
|
||
13 0.00879791 -0.11567096 -1.19586960 0.00000000 0.00000000
|
||
14 0.05857965 -0.01389996 -0.00798719 0.00000000 0.00000000
|
||
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|
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|
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|
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21 0.59616201 -0.01124980 0.00000000 0.00000000 0.00000000
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23 0.00974262 0.51629144 0.00000000 0.00000000 -0.28937762
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24 0.00000000 0.00000000 -0.56559046 0.18776130 0.00000000
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28 0.00000018 0.00000949 0.00000000 0.00000000 0.00644598
|
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29 0.00000000 0.00000000 -0.00000494 -0.00001487 0.00000000
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30 -0.00001095 0.00000021 0.00000000 0.00000000 0.00000000
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33 -0.00000018 -0.00000949 0.00000000 0.00000000 0.00644598
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.01698477
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.43504451
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.26134670
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.09314857
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.12381825
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43 0.00000000 0.00000000 -0.01502693 -0.04526540 0.00000000
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44 0.00000000 0.00000000 -0.04526540 0.01502693 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.29716606
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46 0.00000000 0.00000000 0.00374255 0.01127363 0.00000000
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47 0.00000000 0.00000000 0.01127363 -0.00374255 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.07448069
|
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49 0.00003504 0.00185710 0.00000000 0.00000000 0.15625995
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50 -0.00214439 0.00004047 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.01329271 -0.04004143 0.00000000
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52 -0.00003504 -0.00185710 0.00000000 0.00000000 0.15625995
|
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53 0.00000000 0.00000000 -0.04004143 0.01329271 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.34478045
|
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55 -0.00001661 -0.00088003 0.00000000 0.00000000 -0.09549427
|
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56 0.00101617 -0.00001918 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 0.00629909 0.01897465 0.00000000
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58 0.00001661 0.00088003 0.00000000 0.00000000 -0.09549427
|
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59 0.00000000 0.00000000 0.01897465 -0.00629909 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.14223949
|
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61 0.00000000 0.00000000 0.00509018 0.01533306 0.00000000
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62 0.00000000 0.00000000 0.00685715 -0.00227640 0.00000000
|
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63 -0.00000010 -0.00000534 0.00000000 0.00000000 0.04604880
|
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64 0.00000000 0.00000000 0.00227640 0.00685715 0.00000000
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65 0.00000616 -0.00000012 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00231955 0.00698714 0.00000000
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67 0.00000000 0.00000000 0.01533306 -0.00509018 0.00000000
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68 0.00000010 0.00000534 0.00000000 0.00000000 0.04604880
|
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69 0.00000000 0.00000000 0.00698714 -0.00231955 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.10501931
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.42866909
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.15793817
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.28325173
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.07258224
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5 0.00000000 0.00000000 0.00767765 -0.01835192 0.00000000
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6 0.00000000 0.00000000 0.01835192 0.00767765 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.14487662
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8 0.00000000 0.00000000 -0.01660349 0.03968738 0.00000000
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9 0.00000000 0.00000000 -0.03968738 -0.01660349 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.33902273
|
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11 0.00000000 0.00000000 0.00442350 -0.01057351 0.00000000
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12 0.00000000 0.00000000 0.01057351 0.00442350 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.09153602
|
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14 -0.00003014 0.00187012 0.00000000 0.00000000 0.17800706
|
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15 -0.00215943 -0.00003480 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.01639874 0.03919797 0.00000000
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17 0.00003014 -0.00187012 0.00000000 0.00000000 0.17800706
|
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18 0.00000000 0.00000000 -0.03919797 -0.01639874 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.32583476
|
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20 0.00001502 -0.00093179 0.00000000 0.00000000 -0.06487611
|
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21 0.00107594 0.00001734 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00817064 -0.01953031 0.00000000
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23 -0.00001502 0.00093179 0.00000000 0.00000000 -0.06487611
|
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24 0.00000000 0.00000000 0.01953031 0.00817064 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.18871583
|
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26 0.00000000 0.00000000 0.00527636 -0.01261210 0.00000000
|
||
27 0.00000000 0.00000000 0.00564030 0.00235966 0.00000000
|
||
28 0.00000009 -0.00000544 0.00000000 0.00000000 0.05011875
|
||
29 0.00000000 0.00000000 0.00235966 -0.00564030 0.00000000
|
||
30 0.00000629 0.00000010 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00241267 -0.00576700 0.00000000
|
||
32 0.00000000 0.00000000 0.01261210 0.00527636 0.00000000
|
||
33 -0.00000009 0.00000544 0.00000000 0.00000000 0.05011875
|
||
34 0.00000000 0.00000000 0.00576700 0.00241267 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.11590552
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.08332224
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02110707
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.09643100
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.02044632
|
||
40 0.00000000 0.00000000 -0.00053936 0.00128925 0.00000000
|
||
41 0.00000000 0.00000000 -0.00128925 -0.00053936 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.08693715
|
||
43 0.00000000 0.00000000 0.00123115 -0.00294283 0.00000000
|
||
44 0.00000000 0.00000000 0.00294283 0.00123115 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.21861065
|
||
46 0.00000000 0.00000000 -0.00032793 0.00078385 0.00000000
|
||
47 0.00000000 0.00000000 -0.00078385 -0.00032793 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.05874349
|
||
49 0.01707417 -1.05936194 0.00000000 0.00000000 -0.59097780
|
||
50 1.22324581 0.01971555 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.47188062 1.12793793 0.00000000
|
||
52 -0.01707417 1.05936194 0.00000000 0.00000000 -0.59097780
|
||
53 0.00000000 0.00000000 -1.12793793 -0.47188062 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 1.17420279
|
||
55 -0.00828101 0.51379310 0.00000000 0.00000000 0.27905056
|
||
56 -0.59327716 -0.00956209 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.22888818 -0.54711224 0.00000000
|
||
58 0.00828101 -0.51379310 0.00000000 0.00000000 0.27905056
|
||
59 0.00000000 0.00000000 0.54711224 0.22888818 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.58408203
|
||
61 0.00000000 0.00000000 -0.00040338 0.00096420 0.00000000
|
||
62 0.00000000 0.00000000 -0.00043120 -0.00018040 0.00000000
|
||
63 -0.00000017 0.00001043 0.00000000 0.00000000 0.03366597
|
||
64 0.00000000 0.00000000 -0.00018040 0.00043120 0.00000000
|
||
65 -0.00001205 -0.00000019 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00018932 0.00045253 0.00000000
|
||
67 0.00000000 0.00000000 -0.00096420 -0.00040338 0.00000000
|
||
68 0.00000017 -0.00001043 0.00000000 0.00000000 0.03366597
|
||
69 0.00000000 0.00000000 -0.00045253 -0.00018932 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.07935274
|
||
61 62 63 64 65
|
||
1 -14.01652347 0.00000000 0.00000000 -4.84721406 -1.13085373
|
||
2 3.18996932 0.00000000 0.00000000 1.00707135 0.22904209
|
||
3 9.24786411 0.00000000 0.00000000 3.32915077 0.75185476
|
||
4 3.71435500 0.00000000 0.00000000 1.22017817 0.28831079
|
||
5 0.00000000 -1.33771961 -0.06145295 0.00000000 0.00000000
|
||
6 0.00000000 0.06145295 -1.33771961 0.00000000 0.00000000
|
||
7 0.10937213 0.00000000 0.00000000 -0.66615546 1.03843727
|
||
8 0.00000000 8.84994055 0.40655376 0.00000000 0.00000000
|
||
9 0.00000000 -0.40655376 8.84994055 0.00000000 0.00000000
|
||
10 -0.81791526 0.00000000 0.00000000 4.42715964 -6.75767583
|
||
11 0.00000000 -0.65324611 -0.03000920 0.00000000 0.00000000
|
||
12 0.00000000 0.03000920 -0.65324611 0.00000000 0.00000000
|
||
13 0.04983176 0.00000000 0.00000000 -0.33253969 0.49802332
|
||
14 0.54476489 0.00000000 0.00000000 0.22450794 0.05788270
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00135225 -0.00006212 0.00000000 0.00000000
|
||
17 0.54476489 0.00000000 0.00000000 0.22450794 0.05788270
|
||
18 0.00000000 0.00006212 -0.00135225 0.00000000 0.00000000
|
||
19 0.55982425 0.00000000 0.00000000 0.19904380 0.05486827
|
||
20 -0.90845807 0.00000000 0.00000000 -0.34949467 -0.07645260
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00111777 0.00005135 0.00000000 0.00000000
|
||
23 -0.90845807 0.00000000 0.00000000 -0.34949467 -0.07645260
|
||
24 0.00000000 -0.00005135 0.00111777 0.00000000 0.00000000
|
||
25 -0.92019429 0.00000000 0.00000000 -0.33087407 -0.07603495
|
||
26 0.00000000 -4.96380559 -0.22803021 0.00000000 0.00000000
|
||
27 0.00000000 0.10197821 -2.21988135 0.00000000 0.00000000
|
||
28 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
|
||
29 0.00000000 -2.21988135 -0.10197821 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -2.21958680 -0.10196468 0.00000000 0.00000000
|
||
32 0.00000000 0.22803021 -4.96380559 0.00000000 0.00000000
|
||
33 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
|
||
34 0.00000000 0.10196468 -2.21958680 0.00000000 0.00000000
|
||
35 0.46994966 0.00000000 0.00000000 -2.48258858 3.77950714
|
||
36 -5.02625046 0.00000000 0.00000000 11.20054792 8.37592455
|
||
37 1.21659904 0.00000000 0.00000000 -2.49572247 -1.86447026
|
||
38 3.22059586 0.00000000 0.00000000 -7.43017599 -5.56474461
|
||
39 1.37859717 0.00000000 0.00000000 -2.92140359 -2.22797481
|
||
40 0.00000000 -0.25778850 -0.01184244 0.00000000 0.00000000
|
||
41 0.00000000 0.01184244 -0.25778850 0.00000000 0.00000000
|
||
42 -0.06470980 0.00000000 0.00000000 0.29764774 -0.42986080
|
||
43 0.00000000 1.81389650 0.08332784 0.00000000 0.00000000
|
||
44 0.00000000 -0.08332784 1.81389650 0.00000000 0.00000000
|
||
45 0.57186177 0.00000000 0.00000000 -2.15787395 3.08729091
|
||
46 0.00000000 -0.12195369 -0.00560238 0.00000000 0.00000000
|
||
47 0.00000000 0.00560238 -0.12195369 0.00000000 0.00000000
|
||
48 -0.03657651 0.00000000 0.00000000 0.11972490 -0.18659053
|
||
49 0.16510076 0.00000000 0.00000000 -0.44819950 -0.35389144
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00761966 0.00035004 0.00000000 0.00000000
|
||
52 0.16510076 0.00000000 0.00000000 -0.44819950 -0.35389144
|
||
53 0.00000000 -0.00035004 0.00761966 0.00000000 0.00000000
|
||
54 0.19691060 0.00000000 0.00000000 -0.47273578 -0.30785478
|
||
55 -0.29673265 0.00000000 0.00000000 0.72400940 0.56889841
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00622206 -0.00028583 0.00000000 0.00000000
|
||
58 -0.29673265 0.00000000 0.00000000 0.72400940 0.56889841
|
||
59 0.00000000 0.00028583 -0.00622206 0.00000000 0.00000000
|
||
60 -0.31960397 0.00000000 0.00000000 0.74636520 0.53041148
|
||
61 0.00000000 -1.03109702 -0.04736714 0.00000000 0.00000000
|
||
62 0.00000000 0.02118323 -0.46112060 0.00000000 0.00000000
|
||
63 -0.15436779 0.00000000 0.00000000 0.55489266 -0.79330463
|
||
64 0.00000000 -0.46112060 -0.02118323 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.45952811 -0.02111007 0.00000000 0.00000000
|
||
67 0.00000000 0.04736714 -1.03109702 0.00000000 0.00000000
|
||
68 -0.15436779 0.00000000 0.00000000 0.55489266 -0.79330463
|
||
69 0.00000000 0.02111007 -0.45952811 0.00000000 0.00000000
|
||
70 -0.33460741 0.00000000 0.00000000 1.23659979 -1.76244984
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.33896600 54.41720575 54.00567409
|
||
2 0.00000000 0.00000000 -0.09654269 -26.43519446 -26.10015417
|
||
3 0.00000000 0.00000000 -0.16406360 -31.96483181 -32.00188736
|
||
4 0.00000000 0.00000000 -0.17319430 -15.36332252 -15.07558790
|
||
5 -0.08711889 -0.31278365 0.00000000 0.00000000 0.00000000
|
||
6 0.31278365 -0.08711889 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.81979369 0.06337841 -0.01132305
|
||
8 0.54883882 1.97050049 0.00000000 0.00000000 0.00000000
|
||
9 -1.97050049 0.54883882 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 4.83316531 -0.23018700 0.03494475
|
||
11 -0.04394845 -0.15778847 0.00000000 0.00000000 0.00000000
|
||
12 0.15778847 -0.04394845 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.45414649 0.02888116 0.01598439
|
||
14 0.00000000 0.00000000 -0.03329479 3.54252203 3.48212366
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00197286 0.00708319 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.03329479 3.54252203 3.48212366
|
||
18 -0.00708319 0.00197286 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.03744778 3.52693468 3.49491240
|
||
20 0.00000000 0.00000000 0.04182145 3.25518636 3.30583765
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00164230 -0.00589636 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.04182145 3.25518636 3.30583765
|
||
24 0.00589636 -0.00164230 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.01976833 3.27532682 3.29118192
|
||
26 -0.30402621 -1.09154780 0.00000000 0.00000000 0.00000000
|
||
27 0.48815501 -0.13596466 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.16976441 0.04296921 -0.00401038
|
||
29 -0.13596466 -0.48815501 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.13639043 -0.48968368 0.00000000 0.00000000 0.00000000
|
||
32 1.09154780 -0.30402621 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.16976441 0.04296921 -0.00401038
|
||
34 0.48968368 -0.13639043 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.63177574 0.10594996 -0.01870502
|
||
36 0.00000000 0.00000000 0.21978998 53.04695357 -55.35563355
|
||
37 0.00000000 0.00000000 -0.01847012 -25.77235818 26.75527215
|
||
38 0.00000000 0.00000000 -0.23013405 -31.15217333 32.79408171
|
||
39 0.00000000 0.00000000 0.02358571 -14.98092061 15.45689217
|
||
40 0.35823172 1.28616227 0.00000000 0.00000000 0.00000000
|
||
41 -1.28616227 0.35823172 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.36870550 -0.06368351 -0.00972825
|
||
43 -2.37567241 -8.52939611 0.00000000 0.00000000 0.00000000
|
||
44 8.52939611 -2.37567241 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.58587496 0.23115131 0.02914617
|
||
46 0.17655503 0.63388697 0.00000000 0.00000000 0.00000000
|
||
47 -0.63388697 0.17655503 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.71336466 -0.02849654 0.01670409
|
||
49 0.00000000 0.00000000 0.00397364 3.45398917 -3.56977638
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00051172 0.00183725 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00397364 3.45398917 -3.56977638
|
||
53 -0.00183725 0.00051172 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.04832984 3.43806418 -3.58218659
|
||
55 0.00000000 0.00000000 0.00687268 3.17096654 -3.38622770
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00042104 -0.00151165 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.00687268 3.17096654 -3.38622770
|
||
59 0.00151165 -0.00042104 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.05189938 3.19147992 -3.37207383
|
||
61 1.33170237 4.78122191 0.00000000 0.00000000 0.00000000
|
||
62 -2.13822744 0.59555540 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.11878801 -0.04308919 -0.00292794
|
||
64 0.59555540 2.13822744 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.59566207 2.13861040 0.00000000 0.00000000 0.00000000
|
||
67 -4.78122191 1.33170237 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.11878801 -0.04308919 -0.00292794
|
||
69 -2.13861040 0.59566207 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.74896898 -0.10645997 -0.01603336
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.01150676 -0.72767313 0.07559090 -0.04690866 0.16892916
|
||
2 0.00106784 -0.01965647 0.00424597 0.36183896 0.09960743
|
||
3 0.00501500 0.77198674 -0.05343680 -2.99334988 -0.84144074
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65 0.00000629 0.00000014 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00293733 0.00551828 0.00000000
|
||
67 0.00000000 0.00000000 -0.01206815 -0.00642377 0.00000000
|
||
68 -0.00000012 0.00000544 0.00000000 0.00000000 0.05011875
|
||
69 0.00000000 0.00000000 -0.00551828 -0.00293733 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.11590552
|
||
61 62 63 64 65
|
||
1 5.02625046 0.00000000 0.00000000 -11.20054792 -8.37592455
|
||
2 -1.21659904 0.00000000 0.00000000 2.49572247 1.86447026
|
||
3 -3.22059586 -0.00000000 -0.00000000 7.43017599 5.56474461
|
||
4 -1.37859717 0.00000000 0.00000000 2.92140359 2.22797481
|
||
5 0.00000000 0.05759555 -0.25155100 0.00000000 0.00000000
|
||
6 0.00000000 -0.25155100 -0.05759555 0.00000000 0.00000000
|
||
7 -0.06470980 0.00000000 0.00000000 0.29764774 -0.42986080
|
||
8 0.00000000 -0.40526387 1.77000713 0.00000000 0.00000000
|
||
9 0.00000000 1.77000713 0.40526387 0.00000000 0.00000000
|
||
10 0.57186177 0.00000000 0.00000000 -2.15787395 3.08729091
|
||
11 0.00000000 0.02724710 -0.11900288 0.00000000 0.00000000
|
||
12 0.00000000 -0.11900288 -0.02724710 0.00000000 0.00000000
|
||
13 -0.03657651 0.00000000 0.00000000 0.11972490 -0.18659053
|
||
14 -0.16510076 0.00000000 0.00000000 0.44819950 0.35389144
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00170240 -0.00743529 0.00000000 0.00000000
|
||
17 -0.16510076 0.00000000 0.00000000 0.44819950 0.35389144
|
||
18 0.00000000 -0.00743529 -0.00170240 0.00000000 0.00000000
|
||
19 -0.19691060 0.00000000 0.00000000 0.47273578 0.30785478
|
||
20 0.29673265 0.00000000 0.00000000 -0.72400940 -0.56889841
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00139014 0.00607151 0.00000000 0.00000000
|
||
23 0.29673265 0.00000000 0.00000000 -0.72400940 -0.56889841
|
||
24 0.00000000 0.00607151 0.00139014 0.00000000 0.00000000
|
||
25 0.31960397 0.00000000 0.00000000 -0.74636520 -0.53041148
|
||
26 0.00000000 0.23036946 -1.00614840 0.00000000 0.00000000
|
||
27 0.00000000 -0.44996325 -0.10302436 0.00000000 0.00000000
|
||
28 -0.15436779 0.00000000 0.00000000 0.55489266 -0.79330463
|
||
29 0.00000000 0.10302436 -0.44996325 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.10266856 -0.44840929 0.00000000 0.00000000
|
||
32 0.00000000 -1.00614840 -0.23036946 0.00000000 0.00000000
|
||
33 -0.15436779 0.00000000 0.00000000 0.55489266 -0.79330463
|
||
34 0.00000000 -0.44840929 -0.10266856 0.00000000 0.00000000
|
||
35 -0.33460741 0.00000000 0.00000000 1.23659979 -1.76244984
|
||
36 14.01652347 0.00000000 -0.00000000 4.84721406 1.13085373
|
||
37 -3.18996932 0.00000000 0.00000000 -1.00707135 -0.22904209
|
||
38 -9.24786411 0.00000000 0.00000000 -3.32915077 -0.75185476
|
||
39 -3.71435500 0.00000000 0.00000000 -1.22017817 -0.28831079
|
||
40 0.00000000 0.29887561 -1.30535191 0.00000000 0.00000000
|
||
41 0.00000000 -1.30535191 -0.29887561 0.00000000 0.00000000
|
||
42 0.10937213 0.00000000 0.00000000 -0.66615546 1.03843727
|
||
43 0.00000000 -1.97726890 8.63580577 0.00000000 0.00000000
|
||
44 0.00000000 8.63580577 1.97726890 0.00000000 0.00000000
|
||
45 -0.81791526 0.00000000 0.00000000 4.42715964 -6.75767583
|
||
46 0.00000000 0.14594937 -0.63744004 0.00000000 0.00000000
|
||
47 0.00000000 -0.63744004 -0.14594937 0.00000000 0.00000000
|
||
48 0.04983176 0.00000000 0.00000000 -0.33253969 0.49802332
|
||
49 -0.54476489 0.00000000 0.00000000 -0.22450794 -0.05788270
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00030212 0.00131953 0.00000000 0.00000000
|
||
52 -0.54476489 0.00000000 0.00000000 -0.22450794 -0.05788270
|
||
53 0.00000000 0.00131953 0.00030212 0.00000000 0.00000000
|
||
54 -0.55982425 0.00000000 0.00000000 -0.19904380 -0.05486827
|
||
55 0.90845807 0.00000000 0.00000000 0.34949467 0.07645260
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00024973 -0.00109072 0.00000000 0.00000000
|
||
58 0.90845807 0.00000000 0.00000000 0.34949467 0.07645260
|
||
59 0.00000000 -0.00109072 -0.00024973 0.00000000 0.00000000
|
||
60 0.92019429 0.00000000 0.00000000 0.33087407 0.07603495
|
||
61 0.00000000 1.10902196 -4.84370044 0.00000000 0.00000000
|
||
62 0.00000000 -2.16616869 -0.49596970 0.00000000 0.00000000
|
||
63 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
|
||
64 0.00000000 0.49596970 -2.16616869 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.49590389 -2.16588128 0.00000000 0.00000000
|
||
67 0.00000000 -4.84370044 -1.10902196 0.00000000 0.00000000
|
||
68 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
|
||
69 0.00000000 -2.16588128 -0.49590389 0.00000000 0.00000000
|
||
70 0.46994966 0.00000000 0.00000000 -2.48258858 3.77950714
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.21978998 53.04695357 55.35563355
|
||
2 0.00000000 0.00000000 -0.01847012 -25.77235818 -26.75527215
|
||
3 0.00000000 0.00000000 -0.23013405 -31.15217332 -32.79408171
|
||
4 0.00000000 0.00000000 0.02358571 -14.98092061 -15.45689217
|
||
5 1.33247199 -0.08403420 0.00000000 0.00000000 0.00000000
|
||
6 -0.08403420 -1.33247199 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.36870550 0.06368351 -0.00972825
|
||
8 -8.83650662 0.55728657 0.00000000 0.00000000 0.00000000
|
||
9 0.55728657 8.83650662 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -8.58587496 -0.23115131 0.02914617
|
||
11 0.65671079 -0.04141638 0.00000000 0.00000000 0.00000000
|
||
12 -0.04141638 -0.65671079 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.71336466 0.02849654 0.01670409
|
||
14 0.00000000 0.00000000 0.00397364 3.45398917 3.56977638
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00190340 0.00012004 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00397364 3.45398917 3.56977638
|
||
18 0.00012004 0.00190340 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.04832984 3.43806418 3.58218659
|
||
20 0.00000000 0.00000000 0.00687268 3.17096653 3.38622770
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00156607 -0.00009877 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.00687268 3.17096653 3.38622770
|
||
24 -0.00009877 -0.00156607 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.05189938 3.19147992 3.37207383
|
||
26 4.95337519 -0.31239149 0.00000000 0.00000000 0.00000000
|
||
27 -0.13970572 -2.21521673 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 2.11878801 0.04308919 -0.00292794
|
||
29 2.21521673 -0.13970572 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 2.21561348 -0.13973074 0.00000000 0.00000000 0.00000000
|
||
32 -0.31239149 -4.95337519 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 2.11878801 0.04308919 -0.00292794
|
||
34 -0.13973074 -2.21561348 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.74896898 0.10645997 -0.01603336
|
||
36 0.00000000 0.00000000 0.33896600 54.41720575 -54.00567409
|
||
37 0.00000000 0.00000000 -0.09654269 -26.43519446 26.10015417
|
||
38 0.00000000 0.00000000 -0.16406360 -31.96483182 32.00188736
|
||
39 0.00000000 0.00000000 -0.17319430 -15.36332252 15.07558790
|
||
40 -0.32404578 0.02043640 0.00000000 0.00000000 0.00000000
|
||
41 0.02043640 0.32404578 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.81979369 -0.06337841 -0.01132305
|
||
43 2.04145058 -0.12874692 0.00000000 0.00000000 0.00000000
|
||
44 -0.12874692 -2.04145058 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -4.83316531 0.23018700 0.03494475
|
||
46 -0.16346982 0.01030945 0.00000000 0.00000000 0.00000000
|
||
47 0.01030945 0.16346982 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.45414649 -0.02888116 0.01598439
|
||
49 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00733823 0.00046280 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366
|
||
53 0.00046280 0.00733823 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.03744778 3.52693468 -3.49491240
|
||
55 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00610866 -0.00038525 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765
|
||
59 -0.00038525 -0.00610866 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.01976833 3.27532682 -3.29118192
|
||
61 -1.13085020 0.07131864 0.00000000 0.00000000 0.00000000
|
||
62 0.03189467 0.50573158 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038
|
||
64 -0.50573158 0.03189467 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.50731529 0.03199454 0.00000000 0.00000000 0.00000000
|
||
67 0.07131864 1.13085020 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038
|
||
69 0.03199454 0.50731529 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.63177574 -0.10594996 -0.01870502
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49991455
|
||
2 0.04782876
|
||
3 0.25274320
|
||
4 0.35784443
|
||
5 0.43056968
|
||
6 0.47421960
|
||
7 0.47421960
|
||
8 0.54876725
|
||
9 0.54876725
|
||
10 0.66010194
|
||
11 1.11827216
|
||
12 1.22564012
|
||
13 1.79308781
|
||
14 1.81887189
|
||
15 1.81887189
|
||
16 1.90078736
|
||
17 1.90078736
|
||
18 1.95500374
|
||
19 2.06807784
|
||
20 2.06807784
|
||
21 2.06930130
|
||
22 2.06930130
|
||
23 2.09430487
|
||
24 2.11281565
|
||
25 2.11281565
|
||
26 2.11384304
|
||
27 2.11384304
|
||
28 2.20129122
|
||
29 3.04614656
|
||
30 3.14931553
|
||
31 4.42423771
|
||
32 4.42423771
|
||
33 4.43656165
|
||
34 4.48764220
|
||
35 4.48764220
|
||
36 4.59592163
|
||
37 6.05488603
|
||
38 6.05488603
|
||
39 6.05488698
|
||
40 6.05488698
|
||
41 6.05492250
|
||
42 6.05492250
|
||
43 6.05626524
|
||
44 6.08655612
|
||
45 6.08655612
|
||
46 6.08655901
|
||
47 6.08655901
|
||
48 6.08658429
|
||
49 6.08658429
|
||
50 6.08789699
|
||
51 8.12067759
|
||
52 8.12067759
|
||
53 8.12078197
|
||
54 8.12078197
|
||
55 8.12612801
|
||
56 8.16477765
|
||
57 8.16477765
|
||
58 8.16497398
|
||
59 8.16497398
|
||
60 8.17766001
|
||
61 9.63257180
|
||
62 9.69845970
|
||
63 9.69845970
|
||
64 9.70769613
|
||
65 9.71957962
|
||
66 9.74574081
|
||
67 9.74574081
|
||
68 9.78923644
|
||
69 22.21404474
|
||
70 22.69018085
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49991455
|
||
2 0.04782876
|
||
3 0.25274320
|
||
4 0.35784443
|
||
5 0.43056968
|
||
6 0.47421960
|
||
7 0.47421960
|
||
8 0.54876725
|
||
9 0.54876725
|
||
10 0.66010194
|
||
11 1.11827216
|
||
12 1.22564012
|
||
13 1.79308781
|
||
14 1.81887189
|
||
15 1.81887189
|
||
16 1.90078736
|
||
17 1.90078736
|
||
18 1.95500374
|
||
19 2.06807784
|
||
20 2.06807784
|
||
21 2.06930130
|
||
22 2.06930130
|
||
23 2.09430487
|
||
24 2.11281565
|
||
25 2.11281565
|
||
26 2.11384304
|
||
27 2.11384304
|
||
28 2.20129122
|
||
29 3.04614656
|
||
30 3.14931553
|
||
31 4.42423771
|
||
32 4.42423771
|
||
33 4.43656165
|
||
34 4.48764220
|
||
35 4.48764220
|
||
36 4.59592163
|
||
37 6.05488603
|
||
38 6.05488603
|
||
39 6.05488698
|
||
40 6.05488698
|
||
41 6.05492250
|
||
42 6.05492250
|
||
43 6.05626524
|
||
44 6.08655612
|
||
45 6.08655612
|
||
46 6.08655901
|
||
47 6.08655901
|
||
48 6.08658429
|
||
49 6.08658429
|
||
50 6.08789699
|
||
51 8.12067759
|
||
52 8.12067759
|
||
53 8.12078197
|
||
54 8.12078197
|
||
55 8.12612801
|
||
56 8.16477765
|
||
57 8.16477765
|
||
58 8.16497398
|
||
59 8.16497398
|
||
60 8.17766001
|
||
61 9.63257180
|
||
62 9.69845970
|
||
63 9.69845970
|
||
64 9.70769613
|
||
65 9.71957962
|
||
66 9.74574081
|
||
67 9.74574081
|
||
68 9.78923644
|
||
69 22.21404474
|
||
70 22.69018085
|
||
|
||
Total CPU time for UHF = 1.577 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.891 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.550526 | 14.980568 |
|
||
| 2 | 0.551500 | 15.007082 |
|
||
| 3 | 0.797140 | 21.691285 |
|
||
| 4 | 0.797716 | 21.706969 |
|
||
| 5 | 0.859935 | 23.400012 |
|
||
| 6 | 0.860259 | 23.408852 |
|
||
| 7 | 0.958189 | 26.073664 |
|
||
| 8 | 0.973214 | 26.482493 |
|
||
| 9 | 1.021117 | 27.786012 |
|
||
| 10 | 1.021117 | 27.786012 |
|
||
| 11 | 1.030233 | 28.034066 |
|
||
| 12 | 1.030233 | 28.034066 |
|
||
| 13 | 1.060656 | 28.861924 |
|
||
| 14 | 1.060656 | 28.861924 |
|
||
| 15 | 1.061118 | 28.874497 |
|
||
| 16 | 1.061118 | 28.874497 |
|
||
| 17 | 1.188515 | 32.341149 |
|
||
| 18 | 1.188545 | 32.341945 |
|
||
| 19 | 1.681817 | 45.764567 |
|
||
| 20 | 1.684233 | 45.830325 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.603368 -13.603368| 0.032450 0.032450| 0.963231 0.963231| -13.572111 -13.572111|
|
||
| 2| 1.301487 1.301487| -0.775198 -0.775198| 0.981480 0.981480| 0.540645 0.540645|
|
||
| 3| 6.877493 6.877493| -0.174020 -0.174020| 0.993477 0.993477| 6.704608 6.704608|
|
||
| 4| 9.737443 9.737443| -0.998910 -0.998910| 0.967952 0.967952| 8.770546 8.770546|
|
||
| 5| 11.716398 11.716398| -0.374397 -0.374397| 0.986126 0.986126| 11.347196 11.347196|
|
||
| 6| 12.904173 12.904173| -0.309704 -0.309704| 0.989584 0.989584| 12.597694 12.597694|
|
||
| 7| 12.904173 12.904173| -0.309704 -0.309704| 0.989584 0.989584| 12.597694 12.597694|
|
||
| 8| 14.932717 14.932717| -0.577123 -0.577123| 0.978077 0.978077| 14.368247 14.368247|
|
||
| 9| 14.932717 14.932717| -0.577123 -0.577123| 0.978077 0.978077| 14.368247 14.368247|
|
||
| 10| 17.962289 17.962289| -0.609336 -0.609336| 0.964493 0.964493| 17.374588 17.374588|
|
||
| 11| 30.429736 30.429736| -0.543990 -0.543990| 0.689710 0.689710| 30.054540 30.054540|
|
||
| 12| 33.351366 33.351366| -0.287440 -0.287440| 0.495819 0.495819| 33.208848 33.208848|
|
||
| 13| 48.792404 48.792404| -0.730057 -0.730057| 0.776313 0.776313| 48.225652 48.225652|
|
||
| 14| 49.494025 49.494025| -0.851422 -0.851422| 0.943392 0.943392| 48.690801 48.690801|
|
||
| 15| 49.494025 49.494025| -0.851422 -0.851422| 0.943392 0.943392| 48.690801 48.690801|
|
||
| 16| 51.723059 51.723059| -1.066740 -1.066740| 0.930470 0.930470| 50.730488 50.730488|
|
||
| 17| 51.723059 51.723059| -1.066740 -1.066740| 0.930470 0.930470| 50.730488 50.730488|
|
||
| 18| 53.198361 53.198361| -0.801192 -0.801192| 0.856647 0.856647| 52.512022 52.512022|
|
||
| 19| 56.275264 56.275264| -0.575239 -0.575239| 0.954382 0.954382| 55.726267 55.726267|
|
||
| 20| 56.275264 56.275264| -0.575239 -0.575239| 0.954382 0.954382| 55.726267 55.726267|
|
||
| 21| 56.308556 56.308556| -0.540890 -0.540890| 0.943908 0.943908| 55.798006 55.798006|
|
||
| 22| 56.308556 56.308556| -0.540890 -0.540890| 0.943908 0.943908| 55.798006 55.798006|
|
||
| 23| 56.988938 56.988938| -0.677965 -0.677965| 0.679940 0.679940| 56.527963 56.527963|
|
||
| 24| 57.492642 57.492642| -0.675338 -0.675338| 0.949660 0.949660| 56.851301 56.851301|
|
||
| 25| 57.492642 57.492642| -0.675338 -0.675338| 0.949660 0.949660| 56.851301 56.851301|
|
||
| 26| 57.520599 57.520599| -0.645627 -0.645627| 0.930808 0.930808| 56.919645 56.919645|
|
||
| 27| 57.520599 57.520599| -0.645627 -0.645627| 0.930808 0.930808| 56.919645 56.919645|
|
||
| 28| 59.900185 59.900185| -0.217847 -0.217847| 0.231455 0.231455| 59.849763 59.849763|
|
||
| 29| 82.889870 82.889870| 0.598049 0.598049| 0.551149 0.551149| 83.219484 83.219484|
|
||
| 30| 85.697240 85.697240| 1.020278 1.020278| 0.135009 0.135009| 85.834987 85.834987|
|
||
| 31| 120.389640 120.389640| -0.725268 -0.725268| 0.719247 0.719247| 119.867993 119.867993|
|
||
| 32| 120.389640 120.389640| -0.725268 -0.725268| 0.719247 0.719247| 119.867993 119.867993|
|
||
| 33| 120.724992 120.724992| -0.463185 -0.463185| 0.734415 0.734415| 120.384822 120.384822|
|
||
| 34| 122.114964 122.114964| -0.764258 -0.764258| 0.850382 0.850382| 121.465053 121.465053|
|
||
| 35| 122.114964 122.114964| -0.764258 -0.764258| 0.850382 0.850382| 121.465053 121.465053|
|
||
| 36| 125.061397 125.061397| -0.783359 -0.783359| 0.902446 0.902446| 124.354458 124.354458|
|
||
| 37| 164.761841 164.761841| -0.786555 -0.786555| 0.958628 0.958628| 164.007827 164.007827|
|
||
| 38| 164.761841 164.761841| -0.786555 -0.786555| 0.958628 0.958628| 164.007827 164.007827|
|
||
| 39| 164.761867 164.761867| -0.784430 -0.784430| 0.958563 0.958563| 164.009942 164.009942|
|
||
| 40| 164.761867 164.761867| -0.784430 -0.784430| 0.958563 0.958563| 164.009942 164.009942|
|
||
| 41| 164.762833 164.762833| -0.781063 -0.781063| 0.958260 0.958260| 164.014371 164.014371|
|
||
| 42| 164.762833 164.762833| -0.781063 -0.781063| 0.958260 0.958260| 164.014371 164.014371|
|
||
| 43| 164.799371 164.799371| -0.779588 -0.779588| 0.957584 0.957584| 164.052851 164.052851|
|
||
| 44| 165.623628 165.623628| -0.822730 -0.822730| 0.956449 0.956449| 164.836728 164.836728|
|
||
| 45| 165.623628 165.623628| -0.822730 -0.822730| 0.956449 0.956449| 164.836728 164.836728|
|
||
| 46| 165.623707 165.623707| -0.824879 -0.824879| 0.956521 0.956521| 164.834693 164.834693|
|
||
| 47| 165.623707 165.623707| -0.824879 -0.824879| 0.956521 0.956521| 164.834693 164.834693|
|
||
| 48| 165.624395 165.624395| -0.819489 -0.819489| 0.955432 0.955432| 164.841429 164.841429|
|
||
| 49| 165.624395 165.624395| -0.819489 -0.819489| 0.955432 0.955432| 164.841429 164.841429|
|
||
| 50| 165.660115 165.660115| -0.819180 -0.819180| 0.949277 0.949277| 164.882486 164.882486|
|
||
| 51| 220.974893 220.974893| -2.248466 -2.248466| 0.866007 0.866007| 219.027706 219.027706|
|
||
| 52| 220.974893 220.974893| -2.248466 -2.248466| 0.866007 0.866007| 219.027706 219.027706|
|
||
| 53| 220.977733 220.977733| -2.215973 -2.215973| 0.862636 0.862636| 219.066154 219.066154|
|
||
| 54| 220.977733 220.977733| -2.215973 -2.215973| 0.862636 0.862636| 219.066154 219.066154|
|
||
| 55| 221.123206 221.123206| -2.206301 -2.206301| 0.844270 0.844270| 219.260491 219.260491|
|
||
| 56| 222.174916 222.174916| -2.343167 -2.343167| 0.859256 0.859256| 220.161537 220.161537|
|
||
| 57| 222.174916 222.174916| -2.343167 -2.343167| 0.859256 0.859256| 220.161537 220.161537|
|
||
| 58| 222.180259 222.180259| -2.311805 -2.311805| 0.857354 0.857354| 220.198224 220.198224|
|
||
| 59| 222.180259 222.180259| -2.311805 -2.311805| 0.857354 0.857354| 220.198224 220.198224|
|
||
| 60| 222.525463 222.525463| -2.337003 -2.337003| 0.834235 0.834235| 220.575853 220.575853|
|
||
| 61| 262.115630 262.115630| -2.756991 -2.756991| 0.866571 0.866571| 259.726501 259.726501|
|
||
| 62| 263.908531 263.908531| -1.724341 -1.724341| 0.927366 0.927366| 262.309436 262.309436|
|
||
| 63| 263.908531 263.908531| -1.724341 -1.724341| 0.927366 0.927366| 262.309436 262.309436|
|
||
| 64| 264.159867 264.159867| -2.766882 -2.766882| 0.501843 0.501843| 262.771326 262.771326|
|
||
| 65| 264.483233 264.483233| -2.064755 -2.064755| 0.757753 0.757753| 262.918658 262.918658|
|
||
| 66| 265.195115 265.195115| -1.803450 -1.803450| 0.922363 0.922363| 263.531680 263.531680|
|
||
| 67| 265.195115 265.195115| -1.803450 -1.803450| 0.922363 0.922363| 263.531680 263.531680|
|
||
| 68| 266.378692 266.378692| -1.919060 -1.919060| 0.782208 0.782208| 264.877588 264.877588|
|
||
| 69| 604.474946 604.474946| -0.832186 -0.832186| 0.973244 0.973244| 603.665027 603.665027|
|
||
| 70| 617.431270 617.431270| -1.716118 -1.716118| 0.815389 0.815389| 616.031967 616.031967|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.572111 eV
|
||
UG0W0 LUMO energy: 0.540645 eV
|
||
UG0W0 HOMO-LUMO gap : 14.112756 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028433 au
|
||
RPA@UG0W0 correlation energy: -0.028417 au
|
||
GM@UG0W0 total energy : -1.054337 au
|
||
GM@UG0W0 correlation energy: -0.054320 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.342457 | 9.318731 |
|
||
| 2 | 0.343363 | 9.343389 |
|
||
| 3 | 0.484359 | 13.180091 |
|
||
| 4 | 0.487177 | 13.256756 |
|
||
| 5 | 0.579788 | 15.776838 |
|
||
| 6 | 0.594765 | 16.184367 |
|
||
| 7 | 0.602443 | 16.393322 |
|
||
| 8 | 0.602443 | 16.393322 |
|
||
| 9 | 0.612219 | 16.659314 |
|
||
| 10 | 0.612219 | 16.659314 |
|
||
| 11 | 0.678582 | 18.465167 |
|
||
| 12 | 0.680835 | 18.526470 |
|
||
| 13 | 0.855669 | 23.283933 |
|
||
| 14 | 0.855669 | 23.283933 |
|
||
| 15 | 0.856110 | 23.295952 |
|
||
| 16 | 0.856110 | 23.295952 |
|
||
| 17 | 0.906648 | 24.671146 |
|
||
| 18 | 0.909640 | 24.752573 |
|
||
| 19 | 1.240833 | 33.764789 |
|
||
| 20 | 1.241454 | 33.781689 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.569382 0.324196 0.074211
|
||
3 -0.000000 -0.000000 -0.364511 0.132868 0.042904
|
||
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 -0.000000 -0.000000 1.125949 1.267761 0.490022
|
||
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 -0.242731 -1.314426 -0.000000 1.786633 0.729207
|
||
10 -1.314426 0.242731 -0.000000 1.786633 0.729207
|
||
11 -0.000000 0.000000 -0.300349 0.090210 0.040810
|
||
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 0.000980 0.000808 0.000000 0.000002 0.000001
|
||
14 -0.000808 0.000980 0.000000 0.000002 0.000001
|
||
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 -0.231555 0.053618 0.032515
|
||
19 -0.000000 -0.000000 -0.000736 0.000001 0.000000
|
||
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.318731 eV f = 0.0000 <S**2> = 0.2293
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698880
|
||
1B -> 2B = 0.698880
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.343389 eV f = 0.0742 <S**2> = 0.2467
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.699106
|
||
1B -> 2B = -0.699106
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.180091 eV f = 0.0429 <S**2> = 0.9843
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697769
|
||
1B -> 3B = -0.697769
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.256756 eV f = 0.0000 <S**2> = 0.9877
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.698694
|
||
1B -> 3B = -0.698694
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.776838 eV f = 0.4900 <S**2> = 0.9237
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.391394
|
||
1A -> 5A = -0.547257
|
||
1A -> 10A = -0.181978
|
||
1B -> 4B = 0.391394
|
||
1B -> 5B = -0.547257
|
||
1B -> 10B = -0.181978
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.184367 eV f = 0.0000 <S**2> = 0.8628
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.427563
|
||
1A -> 5A = 0.526669
|
||
1A -> 10A = 0.180099
|
||
1B -> 4B = 0.427563
|
||
1B -> 5B = -0.526669
|
||
1B -> 10B = -0.180099
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.393322 eV f = 0.0000 <S**2> = 1.0087
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.228125
|
||
1A -> 7A = -0.657471
|
||
1A -> 8A = -0.116905
|
||
1B -> 6B = 0.686984
|
||
1B -> 7B = 0.111181
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.393322 eV f = 0.0000 <S**2> = 1.0087
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.657471
|
||
1A -> 7A = -0.228125
|
||
1A -> 9A = -0.116905
|
||
1B -> 6B = 0.111181
|
||
1B -> 7B = -0.686984
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.659314 eV f = 0.7292 <S**2> = 0.9936
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.410728
|
||
1A -> 7A = -0.559037
|
||
1A -> 8A = -0.134550
|
||
1B -> 6B = -0.621557
|
||
1B -> 7B = -0.308037
|
||
1B -> 9B = 0.107534
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.659314 eV f = 0.7292 <S**2> = 0.9936
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.559037
|
||
1A -> 7A = -0.410728
|
||
1A -> 9A = -0.134550
|
||
1B -> 6B = -0.308037
|
||
1B -> 7B = 0.621557
|
||
1B -> 8B = -0.107534
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.465167 eV f = 0.0408 <S**2> = 0.9087
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.586171
|
||
1A -> 5A = 0.385532
|
||
1B -> 4B = 0.586171
|
||
1B -> 5B = 0.385532
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.526470 eV f = 0.0000 <S**2> = 0.9029
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.560157
|
||
1A -> 5A = 0.421415
|
||
1B -> 4B = -0.560157
|
||
1B -> 5B = -0.421415
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.283933 eV f = 0.0000 <S**2> = 1.0063
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.134550
|
||
1A -> 8A = -0.529796
|
||
1A -> 9A = -0.448386
|
||
1B -> 6B = 0.131008
|
||
1B -> 8B = -0.676270
|
||
1B -> 9B = 0.156182
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.283933 eV f = 0.0000 <S**2> = 1.0063
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.134550
|
||
1A -> 8A = -0.448386
|
||
1A -> 9A = 0.529796
|
||
1B -> 7B = 0.131008
|
||
1B -> 8B = 0.156182
|
||
1B -> 9B = 0.676270
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.295952 eV f = 0.0000 <S**2> = 0.9914
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.111584
|
||
1A -> 8A = 0.336560
|
||
1A -> 9A = 0.609581
|
||
1B -> 6B = 0.101088
|
||
1B -> 8B = -0.689796
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.295952 eV f = 0.0000 <S**2> = 0.9914
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.111584
|
||
1A -> 8A = 0.609581
|
||
1A -> 9A = -0.336560
|
||
1B -> 7B = 0.101088
|
||
1B -> 9B = 0.689796
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.671146 eV f = 0.0000 <S**2> = 1.0382
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.186144
|
||
1A -> 10A = -0.678293
|
||
1B -> 5B = -0.186144
|
||
1B -> 10B = 0.678293
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.752573 eV f = 0.0325 <S**2> = 0.9501
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.184845
|
||
1A -> 10A = 0.678869
|
||
1B -> 5B = -0.184845
|
||
1B -> 10B = 0.678869
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.764789 eV f = 0.0000 <S**2> = 1.0114
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.696320
|
||
1A -> 12A = 0.112132
|
||
1B -> 11B = -0.696320
|
||
1B -> 12B = 0.112132
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.781689 eV f = 0.0000 <S**2> = 0.9895
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.695360
|
||
1A -> 12A = -0.117932
|
||
1B -> 11B = -0.695360
|
||
1B -> 12B = 0.117932
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.138878
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0000167952
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.535 seconds
|
||
|
||
Total CPU time for QuAcK = 19.062 seconds
|
||
|